*HEADER    TOXIN                                   19-JAN-06   2FR9              
*TITLE     NMR STRUCTURE OF THE ALPHA-CONOTOXIN GI (SER12)-                      
*TITLE    2 BENZOYLPHENYLALANINE DERIVATIVE                                      
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: ALPHA-CONOTOXIN GI;                                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: THE PROTEIN WAS CHEMICALLY SYNTHESIZED. THE           
*SOURCE   4 SEQUENCE CAN BE NATURALLY FOUND IN CONUS GEOGRAPHUS                  
*SOURCE   5 (GEOGRAPHY CONE)                                                     
*KEYWDS    ALPHA-CONOTOXIN GI, BENZOPHENONE ANALOGS, NICOTINIC                   
*KEYWDS   2 ACETYLCHOLINE RECEPTOR ANTAGONIST                                    
*EXPDTA    NMR, 21 STRUCTURES                                                    
*AUTHOR    V.S.PASHKOV, I.V.MASLENNIKOV, I.E.KASHEVEROV, M.N.ZHMAK,              
*AUTHOR   2 Y.N.UTKIN, V.I.TSETLIN, A.S.ARSENIEV                                 
*REVDAT   2   15-NOV-23 2FR9    1                                                
*REVDAT   1   30-MAY-06 2FR9    0                                                


GLU      1
CYSS     2
CYSS     3
ASN      4
PRO      5
ALA      6
CYSS     7
GLY      8
ARG      9
HIS     10
TYR     11
PBF     12
CYSS    13

   1 999.00000 0.00000 N       1
   2 999.00000 0.00000 HN      1
   3 999.00000 0.00000 CA      1
   4   4.07571 0.00276 HA      1
   5 999.00000 0.00000 CB      1
   6 999.00000 0.00000 HB2     1
   7 999.00000 0.00000 HB3     1
   8   2.22220 0.00475 QB      1
   9 999.00000 0.00000 CG      1
  10 999.00000 0.00000 HG2     1
  11 999.00000 0.00000 HG3     1
  12   2.42950 0.00050 QG      1
  13 999.00000 0.00000 CD      1
  14 999.00000 0.00000 HE2     1
  15 999.00000 0.00000 C       1
  16 999.00000 0.00000 N       2
  17   8.96700 0.00000 HN      2
  18 999.00000 0.00000 CA      2
  19   4.67900 0.00000 HA      2
  20 999.00000 0.00000 CB      2
  21   2.84400 0.00000 HB2     2
  22   3.66000 0.00000 HB3     2
  23 999.00000 0.00000 QB      2
  24 999.00000 0.00000 C       2
  25 999.00000 0.00000 N       3
  26   9.03100 0.00000 HN      3
  27 999.00000 0.00000 CA      3
  28   4.73600 0.00000 HA      3
  29 999.00000 0.00000 CB      3
  30   2.85600 0.00000 HB2     3
  31   3.39000 0.00000 HB3     3
  32 999.00000 0.00000 QB      3
  33 999.00000 0.00000 C       3
  34 999.00000 0.00000 N       4
  35   7.40300 0.00000 HN      4
  36 999.00000 0.00000 CA      4
  37   5.10700 0.00000 HA      4
  38 999.00000 0.00000 CB      4
  39   2.86000 0.00000 HB2     4
  40   2.89100 0.00000 HB3     4
  41 999.00000 0.00000 QB      4
  42 999.00000 0.00000 CG      4
  43 999.00000 0.00000 ND2     4
  44   6.95300 0.00000 HD21    4
  45   7.75720 0.00040 HD22    4
  46 999.00000 0.00000 QD2     4
  47 999.00000 0.00000 C       4
  48 999.00000 0.00000 N       5
  49 999.00000 0.00000 CD      5
  50 999.00000 0.00000 CA      5
  51   4.32733 0.00377 HA      5
  52 999.00000 0.00000 CB      5
  53   1.95900 0.00000 HB2     5
  54   2.39675 0.00217 HB3     5
  55 999.00000 0.00000 QB      5
  56 999.00000 0.00000 CG      5
  57   1.96600 0.00000 HG2     5
  58   2.11700 0.00000 HG3     5
  59 999.00000 0.00000 QG      5
  60   3.75364 0.00591 HD2     5
  61   3.84600 0.00000 HD3     5
  62 999.00000 0.00000 QD      5
  63 999.00000 0.00000 C       5
  64 999.00000 0.00000 N       6
  65   8.48200 0.00000 HN      6
  66 999.00000 0.00000 CA      6
  67   4.29767 0.00943 HA      6
  68   1.43400 0.00000 QB      6
  69 999.00000 0.00000 CB      6
  70 999.00000 0.00000 HB1     6
  71 999.00000 0.00000 HB2     6
  72 999.00000 0.00000 HB3     6
  73 999.00000 0.00000 C       6
  74 999.00000 0.00000 N       7
  75   8.07600 0.00000 HN      7
  76 999.00000 0.00000 CA      7
  77   4.43600 0.00173 HA      7
  78 999.00000 0.00000 CB      7
  79   3.42000 0.00265 HB2     7
  80   2.89800 0.00000 HB3     7
  81 999.00000 0.00000 QB      7
  82 999.00000 0.00000 C       7
  83 999.00000 0.00000 N       8
  84   7.87800 0.00000 HN      8
  85 999.00000 0.00000 CA      8
  86   3.80800 0.00000 HA1     8
  87   4.02700 0.00000 HA2     8
  88 999.00000 0.00000 QA      8
  89 999.00000 0.00000 C       8
  90 999.00000 0.00000 N       9
  91   8.68500 0.00000 HN      9
  92 999.00000 0.00000 CA      9
  93   4.25863 0.00250 HA      9
  94 999.00000 0.00000 CB      9
  95   1.79300 0.00000 HB2     9
  96   1.67300 0.00000 HB3     9
  97 999.00000 0.00000 QB      9
  98 999.00000 0.00000 CG      9
  99 999.00000 0.00000 HG2     9
 100 999.00000 0.00000 HG3     9
 101   1.56200 0.00000 QG      9
 102 999.00000 0.00000 CD      9
 103 999.00000 0.00000 HD2     9
 104 999.00000 0.00000 HD3     9
 105   3.18180 0.00540 QD      9
 106 999.00000 0.00000 NE      9
 107   7.17100 0.00000 HE      9
 108 999.00000 0.00000 CZ      9
 109 999.00000 0.00000 NH1     9
 110 999.00000 0.00000 HH1     9
 111 999.00000 0.00000 NH2     9
 112 999.00000 0.00000 HH21    9
 113 999.00000 0.00000 HH22    9
 114 999.00000 0.00000 QH2     9
 115 999.00000 0.00000 C       9
 116 999.00000 0.00000 N      10
 117   8.22775 0.00198 HN     10
 118 999.00000 0.00000 CA     10
 119   4.78800 0.00000 HA     10
 120 999.00000 0.00000 CB     10
 121   3.21700 0.00636 HB2    10
 122   3.27200 0.00000 HB3    10
 123 999.00000 0.00000 QB     10
 124 999.00000 0.00000 CG     10
 125 999.00000 0.00000 ND1    10
 126 999.00000 0.00000 CD2    10
 127 999.00000 0.00000 HD1    10
 128 999.00000 0.00000 CE1    10
 129 999.00000 0.00000 NE2    10
 130   7.27900 0.00000 HD2    10
 131   8.60600 0.00000 HE1    10
 132 999.00000 0.00000 C      10
 133 999.00000 0.00000 N      11
 134   7.60200 0.00000 HN     11
 135 999.00000 0.00000 CA     11
 136   4.49400 0.00000 HA     11
 137 999.00000 0.00000 CB     11
 138 999.00000 0.00000 HB2    11
 139 999.00000 0.00000 HB3    11
 140   2.96967 0.00249 QB     11
 141 999.00000 0.00000 CG     11
 142 999.00000 0.00000 CD1    11
 143 999.00000 0.00000 HD1    11
 144 999.00000 0.00000 CE1    11
 145 999.00000 0.00000 HE1    11
 146 999.00000 0.00000 CZ     11
 147 999.00000 0.00000 CE2    11
 148 999.00000 0.00000 HE2    11
 149 999.00000 0.00000 CD2    11
 150 999.00000 0.00000 HD2    11
 151 999.00000 0.00000 QR     11
 152 999.00000 0.00000 HH     11
 153   6.69700 0.00000 QE     11
 154   7.02800 0.00566 QD     11
 155 999.00000 0.00000 C      11
 156 999.00000 0.00000 N      12
 157   8.42100 0.00000 HN     12
 158 999.00000 0.00000 CA     12
 159   4.59271 0.01155 HA     12
 160 999.00000 0.00000 CB     12
 161   3.12200 0.00000 HB2    12
 162   3.26125 0.00130 HB3    12
 163 999.00000 0.00000 QB     12
 164 999.00000 0.00000 CG     12
 165 999.00000 0.00000 CD1    12
 166 999.00000 0.00000 HD1    12
 167 999.00000 0.00000 CE1    12
 168 999.00000 0.00000 HE1    12
 169 999.00000 0.00000 CZ     12
 170 999.00000 0.00000 HZ     12
 171 999.00000 0.00000 CE2    12
 172 999.00000 0.00000 HE2    12
 173 999.00000 0.00000 CD2    12
 174 999.00000 0.00000 HD2    12
 175 999.00000 0.00000 QR     12
 176   7.39744 0.00157 QD     12
 177   7.75200 0.00000 QE     12
 178 999.00000 0.00000 C      12
 179 999.00000 0.00000 N      13
 180   8.44300 0.00000 HN     13
 181 999.00000 0.00000 CA     13
 182   4.53700 0.00000 HA     13
 183 999.00000 0.00000 CB     13
 184   3.17200 0.00000 HB2    13
 185   2.80150 0.00076 HB3    13
 186 999.00000 0.00000 QB     13
 187 999.00000 0.00000 C      13

# Number of dimensions 2
 266   4.67900   8.96700 3 U          0.000e+00  0.00e+00 -   0   19   17 0
 267   4.70100   2.84400 3 U          2.028e+06  0.00e+00 e   0    0   21 0
# H2O
 268   2.84400   3.66000 3 U          4.486e+06  0.00e+00 e   0   21   22 0
 269   3.66000   2.84400 3 U          5.913e+06  0.00e+00 e   0   22   21 0
 270   4.07700   8.96700 3 U          1.112e+06  0.00e+00 e   0    4   17 0
 271   2.22200   8.96700 3 U          2.113e+05  0.00e+00 e   0    8   17 0
 272   9.03100   9.03100 3 U          0.000e+00  0.00e+00 -   0   26   26 0
 273   4.73600   9.03100 3 U          3.772e+05  0.00e+00 e   0   28   26 0
 274   4.67900   9.03100 3 U          9.351e+05  0.00e+00 e   0   19   26 0
 275   2.85600   9.03100 3 U          8.383e+05  0.00e+00 e   0   30   26 0
 276   7.40300   9.03100 3 U          3.704e+05  0.00e+00 e   0   35   26 0
 278   6.95300   7.75700 3 U          0.000e+00  0.00e+00 -   0   44   45 0
 279   7.75700   6.95300 3 U          0.000e+00  0.00e+00 -   0   45   44 0
 280   5.10700   7.40300 3 U          6.373e+05  0.00e+00 e   0   37   35 0
 281   2.88100   7.40300 3 U          6.972e+05  0.00e+00 e   0    0   35 0
 285   4.07700   7.39800 3 U          4.601e+05  0.00e+00 e   0    4  176 0
 286   3.26200   7.39800 3 U          1.575e+06  0.00e+00 e   0  162  176 0
 287   3.12200   7.39800 3 U          1.603e+06  0.00e+00 e   0  161  176 0
 291   4.58800   7.39800 3 U          1.673e+06  0.00e+00 e   0  159  176 0
 293   9.03100   7.40300 3 U          2.836e+05  0.00e+00 e   0   26   35 0
 294   1.96600   3.75100 3 U          5.575e+05  0.00e+00 e   0   57   60 0
 296   4.32900   2.39800 3 U          3.365e+06  0.00e+00 e   0   51   54 0
 297   4.32900   1.95900 3 U          1.410e+06  0.00e+00 e   0   51   53 0
 298   4.29100   8.48200 3 U          4.824e+05  0.00e+00 e   0   67   65 0
 299   1.43400   8.48200 3 U          1.395e+06  0.00e+00 e   0   68   65 0
 300   1.96300   8.48200 3 U          2.978e+05  0.00e+00 e   0    0   65 0
 301   3.75100   8.48200 3 U          1.363e+05  0.00e+00 e   0   60   65 0
 302   8.48200   8.07600 3 U          4.379e+05  0.00e+00 e   0   65   75 0
 303   8.07600   8.48200 3 U          4.912e+05  0.00e+00 e   0   75   65 0
 304   4.43700   8.07600 3 U          6.639e+05  0.00e+00 e   0   77   75 0
 305   3.42100   8.07600 3 U          1.279e+06  0.00e+00 e   0   79   75 0
 306   8.07600   3.42100 3 U          1.015e+06  0.00e+00 e   0   75   79 0
 307   4.31700   8.07600 3 U          6.342e+05  0.00e+00 e   0    0   75 0
 308   7.87800   8.07600 3 U          0.000e+00  0.00e+00 -   0   84   75 0
 309   8.07600   7.87800 3 U          4.355e+05  0.00e+00 e   0   75   84 0
 310   1.43400   8.07600 3 U          1.715e+05  0.00e+00 e   0   68   75 0
 311   3.80800   7.87800 3 U          1.709e+06  0.00e+00 e   0   86   84 0
 312   4.02700   7.87800 3 U          6.960e+05  0.00e+00 e   0   87   84 0
 313   4.32100   7.87800 3 U          4.256e+05  0.00e+00 e   0    0   84 0
 314   4.43700   7.87800 3 U          4.232e+05  0.00e+00 e   0   77   84 0
 315   4.02700   8.68500 3 U          6.743e+05  0.00e+00 e   0   87   91 0
 316   1.67300   8.68500 3 U          2.171e+05  0.00e+00 e   0   96   91 0
 317   1.56200   8.68500 3 U          1.807e+05  0.00e+00 e   0  101   91 0
 318   4.26000   8.68500 3 U          2.412e+05  0.00e+00 e   0   93   91 0
 319   3.18000   7.17100 3 U          7.561e+05  0.00e+00 e   0  105  107 0
 321   3.22000   8.22700 3 U          5.598e+05  0.00e+00 e   0  121  117 0
 322   4.78800   8.22700 3 U          6.176e+05  0.00e+00 e   0  119  117 0
 323   4.26000   8.22700 3 U          5.178e+05  0.00e+00 e   0   93  117 0
 324   7.60200   8.22700 3 U          2.804e+05  0.00e+00 e   0  134  117 0
 326   4.78800   7.27900 3 U          1.255e+05  0.00e+00 e   0  119  130 0
 327   4.70100   7.27900 3 U          7.092e+05  0.00e+00 e   0    0  130 0
# H2O
 328   3.22600   7.27900 3 U          2.561e+05  0.00e+00 e   0  121  130 0
 329   4.70200   8.60600 3 U          1.625e+06  0.00e+00 e   0    0  131 0
# H2O
 330   4.78800   7.60200 3 U          9.250e+05  0.00e+00 e   0  119  134 0
 331   4.49400   7.60200 3 U          6.351e+05  0.00e+00 e   0  136  134 0
 332   2.96900   7.60200 3 U          1.339e+06  0.00e+00 e   0  140  134 0
 333   8.22700   7.60200 3 U          0.000e+00  0.00e+00 -   0  117  134 0
 334   4.49400   7.02600 3 U          1.129e+06  0.00e+00 e   0  136  154 0
 335   4.33000   7.02600 3 U          2.605e+05  0.00e+00 e   0   51  154 0
 336   4.32800   6.69700 3 U          2.745e+05  0.00e+00 e   0   51  153 0
 337   3.17200   6.69700 3 U          2.866e+05  0.00e+00 e   0  184  153 0
 338   3.42100   7.02600 3 U          7.257e+05  0.00e+00 e   0   79  154 0
 339   2.96700   7.02600 3 U          3.349e+06  0.00e+00 e   0  140  154 0
 340   4.58800   7.02600 3 U          2.999e+05  0.00e+00 e   0  159  154 0
 341   4.73600   7.02600 3 U          5.890e+05  0.00e+00 e   0   28  154 0
 342   4.58800   8.42100 3 U          1.023e+06  0.00e+00 e   0  159  157 0
 343   4.49400   8.42100 3 U          2.970e+06  0.00e+00 e   0  136  157 0
 344   3.25900   8.42100 3 U          2.980e+05  0.00e+00 e   0  162  157 0
 345   3.12200   8.42100 3 U          2.216e+05  0.00e+00 e   0  161  157 0
 346   8.42100   7.39800 3 U          1.126e+05  0.00e+00 e   0  157  176 0
 347   7.39800   8.42100 3 U          1.341e+05  0.00e+00 e   0  176  157 0
 357   4.58800   8.44300 3 U          2.823e+06  0.00e+00 e   0  159  180 0
 358   2.80200   8.44300 3 U          4.645e+05  0.00e+00 e   0  185  180 0
 359   3.17200   8.44300 3 U          1.162e+05  0.00e+00 e   0  184  180 0
 362   4.53700   7.29300 3 U          7.809e+05  0.00e+00 e   0  182    0 0
# 14NH2
 363   4.53700   7.04400 3 U          1.619e+05  0.00e+00 e   0  182  154 0
 371   8.96700   4.07700 3 U          1.899e+05  0.00e+00 e   0   17    4 0
 374   4.07700   2.22200 3 U          1.413e+06  0.00e+00 e   0    4    8 0
 375   4.07700   2.42900 3 U          6.401e+05  0.00e+00 e   0    4   12 0
 377   4.70100   2.22300 3 U          0.000e+00  0.00e+00 -   0    0    0 0
 378   4.70200   1.43400 3 U          8.508e+05  0.00e+00 e   0    0    0 0
# H2O
 379   9.03100   2.85600 3 U          6.978e+05  0.00e+00 e   0   26   30 0
 380   3.39000   2.85600 3 U          1.034e+07  0.00e+00 e   0   31   30 0
 381   2.85600   3.39000 3 U          1.327e+07  0.00e+00 e   0   30   31 0
 382   4.73600   3.39000 3 U          6.800e+05  0.00e+00 e   0   28   31 0
 383   4.73600   2.85600 3 U          1.317e+06  0.00e+00 e   0   28   30 0
 384   4.73600   6.69700 3 U          0.000e+00  0.00e+00 -   0   28  153 0
 385   4.73600   7.40300 3 U          9.481e+05  0.00e+00 e   0   28   35 0
# H2O
 386   7.40300   2.89100 3 U          2.693e+05  0.00e+00 e   0   35   40 0
 387   7.40300   2.86000 3 U          2.413e+05  0.00e+00 e   0   35   39 0
 388   5.10700   2.86000 3 U          1.342e+06  0.00e+00 e   0   37   39 0
 389   5.10700   2.89100 3 U          1.038e+06  0.00e+00 e   0   37   40 0
 390   7.75700   2.89100 3 U          3.122e+05  0.00e+00 e   0   45   40 0
 391   7.75700   2.86000 3 U          2.717e+05  0.00e+00 e   0   45   39 0
 393   5.10700   3.84600 3 U          1.689e+06  0.00e+00 e   0   37   61 0
 394   5.10700   3.75100 3 U          1.008e+06  0.00e+00 e   0   37   60 0
 395   5.10700   6.69700 3 U          1.762e+05  0.00e+00 e   0   37  153 0
 396   2.88200   3.75100 3 U          4.310e+05  0.00e+00 e   0    0   60 0
 397   2.88200   3.84600 3 U          7.392e+04  0.00e+00 e   0    0   61 0
 398   2.11700   3.84600 3 U          1.119e+05  0.00e+00 e   0   58   61 0
 399   2.11700   3.75100 3 U          5.701e+05  0.00e+00 e   0   58   60 0
 401   1.96600   3.84600 3 U          6.198e+05  0.00e+00 e   0   57   61 0
 402   4.69900   1.95900 3 U          0.000e+00  0.00e+00 -   0    0   53 0
# H2O
 403   8.48200   1.95900 3 U          1.958e+05  0.00e+00 e   0   65    0 0
 404   3.75100   2.11700 3 U          7.043e+05  0.00e+00 e   0   60   58 0
 405   3.84600   2.11700 3 U          2.882e+05  0.00e+00 e   0   61   58 0
 407   2.87300   8.48200 3 U          2.011e+05  0.00e+00 e   0    0   65 0
 408   8.48200   1.43400 3 U          1.508e+06  0.00e+00 e   0   65   68 0
 409   8.07600   1.43400 3 U          2.584e+05  0.00e+00 e   0   75   68 0
 411   4.43300   1.43400 3 U          5.863e+05  0.00e+00 e   0   77   68 0
 412   3.42100   2.89800 3 U          9.184e+06  0.00e+00 e   0   79   80 0
 413   2.89800   3.42100 3 U          6.799e+06  0.00e+00 e   0   80   79 0
 414   4.43700   2.89800 3 U          1.693e+06  0.00e+00 e   0   77   80 0
 415   4.49400   3.42100 3 U          4.227e+05  0.00e+00 e   0  136   79 0
 416   7.02600   3.42100 3 U          5.139e+05  0.00e+00 e   0  154   79 0
 417   7.87800   3.80800 3 U          8.609e+05  0.00e+00 e   0   84   86 0
 418   7.87800   4.02700 3 U          2.112e+05  0.00e+00 e   0   84   87 0
 419   8.68500   4.02700 3 U          1.889e+05  0.00e+00 e   0   91   87 0
 420   4.26000   3.18000 3 U          3.876e+05  0.00e+00 e   0   93  105 0
 421   4.26000   1.56200 3 U          1.451e+06  0.00e+00 e   0   93  101 0
 422   4.26000   1.67300 3 U          1.306e+06  0.00e+00 e   0   93   96 0
 423   4.26000   1.79300 3 U          1.447e+06  0.00e+00 e   0   93   95 0
 424   8.68500   1.67300 3 U          1.848e+05  0.00e+00 e   0   91   96 0
 425   8.68500   1.56200 3 U          2.080e+05  0.00e+00 e   0   91  101 0
 426   4.70000   1.56200 3 U          0.000e+00  0.00e+00 -   0    0  101 0
# H2O
 427   4.69700   1.67300 3 U          0.000e+00  0.00e+00 -   0    0   96 0
# H2O
 429   3.18000   1.56200 3 U          2.967e+06  0.00e+00 e   0  105  101 0
 430   3.18000   1.67300 3 U          8.904e+05  0.00e+00 e   0  105   96 0
 431   3.18000   1.79300 3 U          4.729e+05  0.00e+00 e   0  105   95 0
 432   4.78800   3.27200 3 U          9.631e+05  0.00e+00 e   0  119  122 0
 433   4.78800   3.21100 3 U          9.549e+05  0.00e+00 e   0  119  121 0
 434   8.22700   3.27200 3 U          1.168e+05  0.00e+00 e   0  117  122 0
 435   8.22700   3.21100 3 U          2.601e+05  0.00e+00 e   0  117  121 0
 436   4.49200   3.77000 3 U          3.217e+05  0.00e+00 e   0    0   60 0
 438   7.02600   2.96900 3 U          2.971e+06  0.00e+00 e   0  154  140 0
 440   4.58800   3.26200 3 U          1.318e+06  0.00e+00 e   0  159  162 0
 441   4.58800   3.12200 3 U          1.162e+06  0.00e+00 e   0  159  161 0
 442   7.39800   3.26200 3 U          1.234e+06  0.00e+00 e   0  176  162 0
 443   7.39800   3.12200 3 U          1.408e+06  0.00e+00 e   0  176  161 0
 444   4.53700   2.43000 3 U          1.800e+05  0.00e+00 e   0  182   12 0
 445   4.53700   2.23000 3 U          4.989e+05  0.00e+00 e   0  182    8 0
 447   4.53700   2.85500 3 U          1.176e+06  0.00e+00 e   0  182    0 0
 448   4.53700   3.17200 3 U          1.374e+06  0.00e+00 e   0  182  184 0
 449   8.44300   2.80200 3 U          3.819e+05  0.00e+00 e   0  180  185 0
 450   7.17100   3.18000 3 U          4.941e+05  0.00e+00 e   0  107  105 0
 451   1.56200   3.18000 3 U          2.190e+06  0.00e+00 e   0  101  105 0
 452   1.67300   3.18000 3 U          7.818e+05  0.00e+00 e   0   96  105 0
 453   1.79300   3.18000 3 U          6.597e+05  0.00e+00 e   0   95  105 0
 454   4.32900   8.48200 3 U          3.082e+05  0.00e+00 e   0   51   65 0
 455   2.87600   7.75800 3 U          7.769e+05  0.00e+00 e   0    0   45 0
 456   3.84600   5.10700 3 U          3.891e+05  0.00e+00 e   0   61   37 0
 457   2.39300   4.31900 3 U          4.440e+05  0.00e+00 e   0   54   51 0
 458   1.43400   4.29100 3 U          3.258e+05  0.00e+00 e   0   68   67 0
 459   7.39300   4.07600 3 U          5.307e+04  0.00e+00 e   0  176    4 0
 460   3.80800   4.02700 3 U          3.077e+06  0.00e+00 e   0   86   87 0
 461   4.02700   3.80800 3 U          3.263e+06  0.00e+00 e   0   87   86 0
 462   3.84600   3.75100 3 U          4.798e+05  0.00e+00 e   0   61   60 0
 463   3.75100   3.84600 3 U          8.880e+05  0.00e+00 e   0   60   61 0
 464   2.22200   4.06900 3 U          5.804e+05  0.00e+00 e   0    8    4 0
 466   2.80100   3.17200 3 U          8.064e+06  0.00e+00 e   0  185  184 0
 467   3.17200   2.80000 3 U          6.818e+06  0.00e+00 e   0  184  185 0
 469   4.53700   2.80200 3 U          6.345e+05  0.00e+00 e   0  182  185 0
 470   4.70700   2.80200 3 U          1.174e+06  0.00e+00 e   0    0  185 0
 471   7.60200   2.96900 3 U          1.095e+06  0.00e+00 e   0  134  140 0
 472   4.49400   2.96900 3 U          2.096e+06  0.00e+00 e   0  136  140 0
 473   3.72200   2.21500 3 U          5.297e+05  0.00e+00 e   0    0    8 0
 474   3.75100   1.96800 3 U          6.556e+05  0.00e+00 e   0   60    0 0
 475   3.84600   1.96700 3 U          9.581e+05  0.00e+00 e   0   61    0 0
 476   4.31100   1.43400 3 U          4.063e+06  0.00e+00 e   0   67   68 0
 477   2.39800   1.95900 3 U          8.493e+06  0.00e+00 e   0   54   53 0
 478   1.95900   2.39800 3 U          9.760e+06  0.00e+00 e   0   53   54 0
 479   4.49400   2.89800 3 U          9.190e+05  0.00e+00 e   0  136   80 0
 480   4.70200   2.42800 3 U          2.412e+06  0.00e+00 e   0    0    0 0
 481   2.97500   8.42100 3 U          1.188e+05  0.00e+00 e   0  140  157 0
 482   3.41300   7.87800 3 U          1.050e+05  0.00e+00 e   0   79   84 0
 483   4.62100   7.75200 3 U          1.942e+05  0.00e+00 e   0  159  177 0
 484   3.76100   5.10700 3 U          1.218e+05  0.00e+00 e   0   60   37 0
 485   8.23300   4.25600 3 U          1.559e+05  0.00e+00 e   0  117   93 0
 486   1.97200   4.33700 3 U          1.438e+05  0.00e+00 e   0    0    0 0
 487   3.19800   4.25300 3 U          1.292e+05  0.00e+00 e   0  105   93 0
 488   3.75226   2.88842 1 U          0.000e+00  0.00e+00 -   0    0    0 0

  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1   1H    GLU   1          1H        GLU   1  -1.663   8.489   3.409
    2    HA   GLU   1           HA       GLU   1  -0.751   8.136   1.471
    3   1HB   GLU   1          1HB       GLU   1   1.135   9.720   2.878
    4   2HB   GLU   1          2HB       GLU   1   2.086   8.499   2.055
    5   1HG   GLU   1          1HG       GLU   1   0.202   9.268   0.116
    6   2HG   GLU   1          2HG       GLU   1   0.584  10.774   0.927
    7    HE2  GLU   1           HE2      GLU   1   1.974  10.593  -1.736
    8    H    CYS   2           H        CYS   2   0.927   6.726   0.193
    9    HA   CYS   2           HA       CYS   2   2.144   4.625   1.674
   10   1HB   CYS   2          1HB       CYS   2  -0.439   4.128   1.467
   11   2HB   CYS   2          2HB       CYS   2  -0.006   3.641  -0.160
   12    H    CYS   3           H        CYS   3   3.979   5.435   0.471
   13    HA   CYS   3           HA       CYS   3   3.764   5.047  -2.422
   14   1HB   CYS   3          1HB       CYS   3   4.926   7.133  -0.812
   15   2HB   CYS   3          2HB       CYS   3   6.174   6.381  -1.787
   16    H    ASN   4           H        ASN   4   4.835   3.684   0.513
   17    HA   ASN   4           HA       ASN   4   7.304   2.660  -0.370
   18   1HB   ASN   4          1HB       ASN   4   5.833   2.757   2.061
   19   2HB   ASN   4          2HB       ASN   4   5.966   1.047   1.701
   20   1HD2  ASN   4          1HD2      ASN   4   8.105   3.828   1.089
   21   2HD2  ASN   4          2HD2      ASN   4   9.505   3.212   1.902
   22    HA   PRO   5           HA       PRO   5   5.822  -0.955  -2.362
   23   1HB   PRO   5          1HB       PRO   5   7.756  -2.813  -1.836
   24   2HB   PRO   5          2HB       PRO   5   7.928  -1.571  -3.061
   25   1HG   PRO   5          1HG       PRO   5   9.182  -1.725  -0.388
   26   2HG   PRO   5          2HG       PRO   5   9.651  -0.749  -1.766
   27   1HD   PRO   5          1HD       PRO   5   8.263   0.147   0.578
   28   2HD   PRO   5          2HD       PRO   5   8.629   1.095  -0.850
   29    H    ALA   6           H        ALA   6   6.449  -1.174   1.015
   30    HA   ALA   6           HA       ALA   6   5.499  -3.679   1.565
   31   1HB   ALA   6          1HB       ALA   6   5.004  -2.775   3.789
   32   2HB   ALA   6          2HB       ALA   6   6.526  -2.086   3.177
   33   3HB   ALA   6          3HB       ALA   6   5.033  -1.117   3.144
   34    H    CYS   7           H        CYS   7   3.809  -0.909   0.256
   35    HA   CYS   7           HA       CYS   7   1.247  -1.456   1.172
   36   1HB   CYS   7          1HB       CYS   7   1.959  -0.267  -1.512
   37   2HB   CYS   7          2HB       CYS   7   0.467  -0.059  -0.618
   38    H    GLY   8           H        GLY   8   3.380  -3.199  -0.919
   39   1HA   GLY   8          1HA       GLY   8   3.121  -4.946  -2.317
   40   2HA   GLY   8          2HA       GLY   8   1.825  -5.421  -1.238
   41    H    ARG   9           H        ARG   9  -0.012  -5.903  -2.352
   42    HA   ARG   9           HA       ARG   9  -0.406  -4.736  -4.911
   43   1HB   ARG   9          1HB       ARG   9  -2.343  -6.239  -5.055
   44   2HB   ARG   9          2HB       ARG   9  -0.992  -7.126  -4.380
   45   1HG   ARG   9          1HG       ARG   9  -2.186  -6.052  -2.100
   46   2HG   ARG   9          2HG       ARG   9  -3.571  -6.379  -3.123
   47   1HD   ARG   9          1HD       ARG   9  -3.361  -8.640  -2.869
   48   2HD   ARG   9          2HD       ARG   9  -1.637  -8.601  -3.182
   49    HE   ARG   9           HE       ARG   9  -1.293  -8.706  -0.883
   50   1HH1  ARG   9          2HH2      ARG   9  -4.475  -7.254  -1.446
   51   2HH1  ARG   9          1HH2      ARG   9  -4.858  -7.138   0.240
   52   1HH2  ARG   9          1HH1      ARG   9  -3.269  -7.908   1.860
   53    H    HIS  10           H        HIS  10  -0.832  -3.541  -1.857
   54    HA   HIS  10           HA       HIS  10  -3.446  -2.375  -2.361
   55   1HB   HIS  10          1HB       HIS  10  -1.844  -3.026  -0.002
   56   2HB   HIS  10          2HB       HIS  10  -2.500  -1.403   0.069
   57    HD1  HIS  10           HD1      HIS  10  -3.987  -4.768  -1.065
   58    HD2  HIS  10           HD2      HIS  10  -4.860  -1.498   1.414
   59    HE1  HIS  10           HE1      HIS  10  -6.279  -5.235  -0.045
   60    H    TYR  11           H        TYR  11  -1.122  -1.692  -4.050
   61    HA   TYR  11           HA       TYR  11   0.174   0.614  -3.336
   62   1HB   TYR  11          1HB       TYR  11   0.009  -1.044  -5.499
   63   2HB   TYR  11          2HB       TYR  11  -1.057   0.212  -6.097
   64    HD1  TYR  11           HD1      TYR  11   0.150   2.710  -5.336
   65    HD2  TYR  11           HD2      TYR  11   2.066  -0.915  -6.558
   66    HE1  TYR  11           HE1      TYR  11   2.169   4.036  -6.130
   67    HE2  TYR  11           HE2      TYR  11   4.078   0.423  -7.348
   68    HH   TYR  11           HH       TYR  11   5.117   2.553  -6.878
   69   1HB   PBF  12          1HB       PBF  12  -3.716   2.997  -2.757
   70   2HB   PBF  12          2HB       PBF  12  -3.466   4.635  -2.224
   71    HD2  PBF  12           HD2      PBF  12  -4.640   2.696  -5.236
   72    HD1  PBF  12           HD1      PBF  12  -4.785   6.449  -3.144
   73    HE2  PBF  12           HE2      PBF  12  -6.124   3.580  -6.938
   74    HE1  PBF  12           HE1      PBF  12  -6.267   7.350  -4.858
   75    HI1  PBF  12           HI1      PBF  12  -9.137   6.804  -5.413
   76    HI2  PBF  12           HI2      PBF  12  -8.557   5.130  -9.345
   77    HK1  PBF  12           HK1      PBF  12 -11.563   6.577  -5.698
   78    HK2  PBF  12           HK2      PBF  12 -10.977   4.947  -9.612
   79    HCL  PBF  12           HCL      PBF  12 -12.487   5.661  -7.796
   80    HA   PBF  12           HA       PBF  12  -2.176   3.973  -4.815
   81   1HN   PBF  12          1HN       PBF  12  -0.346   2.637  -3.105
   82    H    CYS  13           H        CYS  13  -1.185   5.787  -5.367
   83    HA   CYS  13           HA       CYS  13  -0.424   7.707  -3.425
   84   1HB   CYS  13          1HB       CYS  13   1.466   5.903  -3.487
   85   2HB   CYS  13          2HB       CYS  13   1.905   6.662  -5.004
  Start of MODEL    2
    1   1H    GLU   1          1H        GLU   1  -1.662   7.447   3.330
    2    HA   GLU   1           HA       GLU   1  -0.581   8.236   1.267
    3   1HB   GLU   1          1HB       GLU   1   1.286   9.265   3.369
    4   2HB   GLU   1          2HB       GLU   1   2.034   8.618   1.922
    5   1HG   GLU   1          1HG       GLU   1  -0.151  10.218   1.018
    6   2HG   GLU   1          2HG       GLU   1   0.630  11.148   2.282
    7    HE2  GLU   1           HE2      GLU   1   2.547   9.965  -1.007
    8    H    CYS   2           H        CYS   2   0.914   6.747   0.136
    9    HA   CYS   2           HA       CYS   2   2.134   4.661   1.637
   10   1HB   CYS   2          1HB       CYS   2  -0.447   4.154   1.424
   11   2HB   CYS   2          2HB       CYS   2  -0.006   3.656  -0.197
   12    H    CYS   3           H        CYS   3   3.970   5.468   0.434
   13    HA   CYS   3           HA       CYS   3   3.766   5.063  -2.457
   14   1HB   CYS   3          1HB       CYS   3   4.926   7.156  -0.852
   15   2HB   CYS   3          2HB       CYS   3   6.172   6.400  -1.826
   16    H    ASN   4           H        ASN   4   4.825   3.712   0.487
   17    HA   ASN   4           HA       ASN   4   7.298   2.687  -0.378
   18   1HB   ASN   4          1HB       ASN   4   5.814   2.790   2.043
   19   2HB   ASN   4          2HB       ASN   4   5.948   1.079   1.689
   20   1HD2  ASN   4          1HD2      ASN   4   8.073   3.885   1.134
   21   2HD2  ASN   4          2HD2      ASN   4   9.475   3.262   1.938
   22    HA   PRO   5           HA       PRO   5   5.831  -0.934  -2.370
   23   1HB   PRO   5          1HB       PRO   5   7.767  -2.787  -1.833
   24   2HB   PRO   5          2HB       PRO   5   7.941  -1.548  -3.059
   25   1HG   PRO   5          1HG       PRO   5   9.184  -1.693  -0.381
   26   2HG   PRO   5          2HG       PRO   5   9.657  -0.720  -1.759
   27   1HD   PRO   5          1HD       PRO   5   8.257   0.179   0.577
   28   2HD   PRO   5          2HD       PRO   5   8.628   1.124  -0.851
   29    H    ALA   6           H        ALA   6   6.442  -1.143   1.010
   30    HA   ALA   6           HA       ALA   6   5.493  -3.650   1.560
   31   1HB   ALA   6          1HB       ALA   6   5.819  -1.072   2.951
   32   2HB   ALA   6          2HB       ALA   6   4.526  -2.088   3.633
   33   3HB   ALA   6          3HB       ALA   6   6.184  -2.724   3.505
   34    H    CYS   7           H        CYS   7   3.808  -0.885   0.236
   35    HA   CYS   7           HA       CYS   7   1.242  -1.434   1.148
   36   1HB   CYS   7          1HB       CYS   7   1.958  -0.236  -1.531
   37   2HB   CYS   7          2HB       CYS   7   0.466  -0.029  -0.635
   38    H    GLY   8           H        GLY   8   3.385  -3.173  -0.932
   39   1HA   GLY   8          1HA       GLY   8   3.133  -4.911  -2.344
   40   2HA   GLY   8          2HA       GLY   8   1.837  -5.395  -1.267
   41    H    ARG   9           H        ARG   9   0.015  -5.894  -2.398
   42    HA   ARG   9           HA       ARG   9  -0.387  -4.701  -4.945
   43   1HB   ARG   9          1HB       ARG   9  -2.242  -6.254  -5.158
   44   2HB   ARG   9          2HB       ARG   9  -0.942  -7.119  -4.362
   45   1HG   ARG   9          1HG       ARG   9  -2.214  -6.091  -2.167
   46   2HG   ARG   9          2HG       ARG   9  -3.577  -6.215  -3.261
   47   1HD   ARG   9          1HD       ARG   9  -2.494  -8.660  -3.714
   48   2HD   ARG   9          2HD       ARG   9  -1.870  -8.405  -2.097
   49    HE   ARG   9           HE       ARG   9  -4.740  -7.820  -2.383
   50   1HH1  ARG   9          2HH2      ARG   9  -2.325 -10.295  -1.610
   51   2HH1  ARG   9          1HH2      ARG   9  -3.440 -11.285  -0.729
   52   1HH2  ARG   9          1HH1      ARG   9  -5.720 -10.577  -0.512
   53    H    HIS  10           H        HIS  10  -0.841  -3.556  -1.873
   54    HA   HIS  10           HA       HIS  10  -3.464  -2.410  -2.377
   55   1HB   HIS  10          1HB       HIS  10  -1.946  -3.173  -0.035
   56   2HB   HIS  10          2HB       HIS  10  -2.432  -1.494   0.086
   57    HD1  HIS  10           HD1      HIS  10  -4.028  -4.905  -0.621
   58    HD2  HIS  10           HD2      HIS  10  -5.017  -1.134   0.926
   59    HE1  HIS  10           HE1      HIS  10  -6.416  -5.097   0.257
   60    H    TYR  11           H        TYR  11  -1.131  -1.677  -4.034
   61    HA   TYR  11           HA       TYR  11   0.153   0.615  -3.292
   62   1HB   TYR  11          1HB       TYR  11  -0.047  -0.981  -5.496
   63   2HB   TYR  11          2HB       TYR  11  -1.125   0.288  -6.041
   64    HD1  TYR  11           HD1      TYR  11  -0.168   2.739  -5.932
   65    HD2  TYR  11           HD2      TYR  11   2.249  -0.791  -5.889
   66    HE1  TYR  11           HE1      TYR  11   1.835   4.092  -6.721
   67    HE2  TYR  11           HE2      TYR  11   4.243   0.573  -6.679
   68    HH   TYR  11           HH       TYR  11   4.851   3.190  -6.414
   69   1HB   PBF  12          1HB       PBF  12  -3.670   3.030  -2.552
   70   2HB   PBF  12          2HB       PBF  12  -3.391   4.674  -2.054
   71    HD2  PBF  12           HD2      PBF  12  -4.824   2.651  -4.877
   72    HD1  PBF  12           HD1      PBF  12  -4.677   6.521  -3.010
   73    HE2  PBF  12           HE2      PBF  12  -6.408   3.491  -6.510
   74    HE1  PBF  12           HE1      PBF  12  -6.260   7.377  -4.655
   75    HI1  PBF  12           HI1      PBF  12  -7.956   3.863  -8.209
   76    HI2  PBF  12           HI2      PBF  12  -6.322   7.809  -8.803
   77    HK1  PBF  12           HK1      PBF  12  -7.738   3.434 -10.615
   78    HK2  PBF  12           HK2      PBF  12  -6.148   7.365 -11.198
   79    HCL  PBF  12           HCL      PBF  12  -6.847   5.183 -12.112
   80    HA   PBF  12           HA       PBF  12  -2.254   3.985  -4.709
   81   1HN   PBF  12          1HN       PBF  12  -0.326   2.665  -3.096
   82    H    CYS  13           H        CYS  13  -1.188   5.723  -5.359
   83    HA   CYS  13           HA       CYS  13  -0.419   7.740  -3.538
   84   1HB   CYS  13          1HB       CYS  13   1.449   5.850  -3.517
   85   2HB   CYS  13          2HB       CYS  13   1.963   6.666  -4.980
  Start of MODEL    3
    1   1H    GLU   1          1H        GLU   1  -0.196   8.877   3.798
    2    HA   GLU   1           HA       GLU   1  -0.488   8.169   1.087
    3   1HB   GLU   1          1HB       GLU   1   1.631   9.148   0.785
    4   2HB   GLU   1          2HB       GLU   1   0.998  10.016   2.169
    5   1HG   GLU   1          1HG       GLU   1   2.859   7.597   2.332
    6   2HG   GLU   1          2HG       GLU   1   3.372   9.265   2.496
    7    HE2  GLU   1           HE2      GLU   1   1.331   7.019   4.845
    8    H    CYS   2           H        CYS   2   1.072   6.657  -0.077
    9    HA   CYS   2           HA       CYS   2   2.300   4.620   1.483
   10   1HB   CYS   2          1HB       CYS   2  -0.289   4.132   1.341
   11   2HB   CYS   2          2HB       CYS   2   0.114   3.566  -0.268
   12    H    CYS   3           H        CYS   3   4.121   5.358   0.215
   13    HA   CYS   3           HA       CYS   3   3.856   4.844  -2.654
   14   1HB   CYS   3          1HB       CYS   3   5.075   6.979  -1.153
   15   2HB   CYS   3          2HB       CYS   3   6.292   6.169  -2.119
   16    H    ASN   4           H        ASN   4   4.941   3.578   0.312
   17    HA   ASN   4           HA       ASN   4   7.389   2.492  -0.551
   18   1HB   ASN   4          1HB       ASN   4   5.939   2.693   1.885
   19   2HB   ASN   4          2HB       ASN   4   6.047   0.970   1.585
   20   1HD2  ASN   4          1HD2      ASN   4   7.307   1.441   3.676
   21   2HD2  ASN   4          2HD2      ASN   4   9.022   1.623   3.519
   22    HA   PRO   5           HA       PRO   5   5.848  -1.172  -2.404
   23   1HB   PRO   5          1HB       PRO   5   7.764  -3.034  -1.829
   24   2HB   PRO   5          2HB       PRO   5   7.940  -1.838  -3.098
   25   1HG   PRO   5          1HG       PRO   5   9.215  -1.913  -0.431
   26   2HG   PRO   5          2HG       PRO   5   9.684  -0.992  -1.847
   27   1HD   PRO   5          1HD       PRO   5   8.326   0.003   0.476
   28   2HD   PRO   5          2HD       PRO   5   8.691   0.896  -0.987
   29    H    ALA   6           H        ALA   6   6.498  -1.278   0.973
   30    HA   ALA   6           HA       ALA   6   5.517  -3.753   1.613
   31   1HB   ALA   6          1HB       ALA   6   6.242  -2.792   3.526
   32   2HB   ALA   6          2HB       ALA   6   5.929  -1.149   2.919
   33   3HB   ALA   6          3HB       ALA   6   4.609  -2.096   3.646
   34    H    CYS   7           H        CYS   7   3.863  -1.006   0.223
   35    HA   CYS   7           HA       CYS   7   1.300  -1.488   1.194
   36   1HB   CYS   7          1HB       CYS   7   1.987  -0.361  -1.523
   37   2HB   CYS   7          2HB       CYS   7   0.521  -0.104  -0.599
   38    H    GLY   8           H        GLY   8   3.386  -3.317  -0.859
   39   1HA   GLY   8          1HA       GLY   8   3.093  -5.092  -2.212
   40   2HA   GLY   8          2HA       GLY   8   1.773  -5.505  -1.137
   41    H    ARG   9           H        ARG   9  -0.071  -5.955  -2.253
   42    HA   ARG   9           HA       ARG   9  -0.403  -4.846  -4.846
   43   1HB   ARG   9          1HB       ARG   9  -2.408  -6.278  -4.953
   44   2HB   ARG   9          2HB       ARG   9  -1.073  -7.196  -4.286
   45   1HG   ARG   9          1HG       ARG   9  -2.126  -7.482  -2.285
   46   2HG   ARG   9          2HG       ARG   9  -2.561  -5.788  -2.176
   47   1HD   ARG   9          1HD       ARG   9  -4.619  -6.094  -3.248
   48   2HD   ARG   9          2HD       ARG   9  -4.054  -7.460  -4.189
   49    HE   ARG   9           HE       ARG   9  -4.511  -8.911  -2.368
   50   1HH1  ARG   9          2HH2      ARG   9  -4.970  -5.532  -1.407
   51   2HH1  ARG   9          1HH2      ARG   9  -5.784  -5.933   0.068
   52   1HH2  ARG   9          1HH1      ARG   9  -6.135  -8.236   0.628
   53    H    HIS  10           H        HIS  10  -0.835  -3.573  -1.816
   54    HA   HIS  10           HA       HIS  10  -3.395  -2.325  -2.394
   55   1HB   HIS  10          1HB       HIS  10  -1.837  -2.953   0.014
   56   2HB   HIS  10          2HB       HIS  10  -2.508  -1.334   0.032
   57    HD1  HIS  10           HD1      HIS  10  -3.468  -3.771   1.868
   58    HD2  HIS  10           HD2      HIS  10  -5.373  -2.379  -1.600
   59    HE1  HIS  10           HE1      HIS  10  -5.907  -4.494   2.054
   60    H    TYR  11           H        TYR  11  -1.331  -1.657  -4.202
   61    HA   TYR  11           HA       TYR  11   0.164   0.576  -3.477
   62   1HB   TYR  11          1HB       TYR  11  -0.125  -1.099  -5.630
   63   2HB   TYR  11          2HB       TYR  11  -1.112   0.224  -6.219
   64    HD1  TYR  11           HD1      TYR  11  -0.015   1.605  -7.713
   65    HD2  TYR  11           HD2      TYR  11   2.204  -0.072  -4.462
   66    HE1  TYR  11           HE1      TYR  11   2.080   2.801  -8.517
   67    HE2  TYR  11           HE2      TYR  11   4.291   1.129  -5.277
   68    HH   TYR  11           HH       TYR  11   4.171   3.185  -8.177
   69   1HB   PBF  12          1HB       PBF  12  -3.670   3.061  -2.871
   70   2HB   PBF  12          2HB       PBF  12  -3.376   4.686  -2.321
   71    HD2  PBF  12           HD2      PBF  12  -5.957   3.166  -3.530
   72    HD1  PBF  12           HD1      PBF  12  -3.272   6.150  -5.069
   73    HE2  PBF  12           HE2      PBF  12  -7.578   3.732  -5.243
   74    HE1  PBF  12           HE1      PBF  12  -4.891   6.717  -6.801
   75    HI1  PBF  12           HI1      PBF  12  -9.371   4.422  -6.002
   76    HI2  PBF  12           HI2      PBF  12  -7.583   4.485  -9.926
   77    HK1  PBF  12           HK1      PBF  12 -11.101   2.897  -6.839
   78    HK2  PBF  12           HK2      PBF  12  -9.337   2.994 -10.738
   79    HCL  PBF  12           HCL      PBF  12 -11.095   2.191  -9.204
   80    HA   PBF  12           HA       PBF  12  -2.081   4.014  -4.906
   81   1HN   PBF  12          1HN       PBF  12  -0.311   2.598  -3.197
   82    H    CYS  13           H        CYS  13  -1.343   6.004  -5.325
   83    HA   CYS  13           HA       CYS  13  -0.299   7.680  -3.283
   84   1HB   CYS  13          1HB       CYS  13   1.548   5.910  -3.973
   85   2HB   CYS  13          2HB       CYS  13   1.767   6.996  -5.331
  Start of MODEL    4
    1   1H    GLU   1          1H        GLU   1  -1.357   6.852   3.904
    2    HA   GLU   1           HA       GLU   1  -0.650   7.850   1.348
    3   1HB   GLU   1          1HB       GLU   1   0.850   8.762   3.805
    4   2HB   GLU   1          2HB       GLU   1   1.751   8.470   2.330
    5   1HG   GLU   1          1HG       GLU   1   0.668  10.196   1.154
    6   2HG   GLU   1          2HG       GLU   1  -0.770  10.124   2.153
    7    HE2  GLU   1           HE2      GLU   1   2.605  11.042   2.349
    8    H    CYS   2           H        CYS   2   0.825   6.438   0.278
    9    HA   CYS   2           HA       CYS   2   2.248   4.480   1.772
   10   1HB   CYS   2          1HB       CYS   2  -0.246   3.701   1.607
   11   2HB   CYS   2          2HB       CYS   2   0.172   3.305  -0.047
   12    H    CYS   3           H        CYS   3   4.097   5.111   0.614
   13    HA   CYS   3           HA       CYS   3   3.898   4.779  -2.292
   14   1HB   CYS   3          1HB       CYS   3   4.757   7.050  -0.779
   15   2HB   CYS   3          2HB       CYS   3   6.144   6.397  -1.629
   16    H    ASN   4           H        ASN   4   4.687   3.146   0.357
   17    HA   ASN   4           HA       ASN   4   7.405   2.513  -0.368
   18   1HB   ASN   4          1HB       ASN   4   5.840   2.449   2.057
   19   2HB   ASN   4          2HB       ASN   4   6.334   0.801   1.723
   20   1HD2  ASN   4          1HD2      ASN   4   7.350   1.680   3.901
   21   2HD2  ASN   4          2HD2      ASN   4   9.006   2.172   3.782
   22    HA   PRO   5           HA       PRO   5   6.281  -1.360  -2.111
   23   1HB   PRO   5          1HB       PRO   5   8.014  -3.201  -1.072
   24   2HB   PRO   5          2HB       PRO   5   8.456  -2.080  -2.345
   25   1HG   PRO   5          1HG       PRO   5   9.185  -2.013   0.519
   26   2HG   PRO   5          2HG       PRO   5   9.938  -1.178  -0.825
   27   1HD   PRO   5          1HD       PRO   5   8.172  -0.043   1.130
   28   2HD   PRO   5          2HD       PRO   5   8.832   0.763  -0.280
   29    H    ALA   6           H        ALA   6   6.528  -1.569   1.368
   30    HA   ALA   6           HA       ALA   6   5.251  -3.915   1.828
   31   1HB   ALA   6          1HB       ALA   6   4.691  -1.345   3.351
   32   2HB   ALA   6          2HB       ALA   6   4.714  -3.010   3.981
   33   3HB   ALA   6          3HB       ALA   6   6.231  -2.230   3.473
   34    H    CYS   7           H        CYS   7   3.961  -0.976   0.383
   35    HA   CYS   7           HA       CYS   7   1.298  -1.211   0.962
   36   1HB   CYS   7          1HB       CYS   7   2.500  -0.343  -1.675
   37   2HB   CYS   7          2HB       CYS   7   0.884   0.021  -1.102
   38    H    GLY   8           H        GLY   8   3.420  -3.282  -0.898
   39   1HA   GLY   8          1HA       GLY   8   3.073  -5.077  -2.217
   40   2HA   GLY   8          2HA       GLY   8   1.758  -5.424  -1.112
   41    H    ARG   9           H        ARG   9  -0.075  -5.921  -2.230
   42    HA   ARG   9           HA       ARG   9  -0.429  -4.842  -4.834
   43   1HB   ARG   9          1HB       ARG   9  -2.488  -6.255  -4.858
   44   2HB   ARG   9          2HB       ARG   9  -1.093  -7.174  -4.331
   45   1HG   ARG   9          1HG       ARG   9  -2.324  -7.758  -2.511
   46   2HG   ARG   9          2HG       ARG   9  -2.057  -6.127  -1.928
   47   1HD   ARG   9          1HD       ARG   9  -4.208  -5.451  -2.416
   48   2HD   ARG   9          2HD       ARG   9  -4.274  -6.370  -3.906
   49    HE   ARG   9           HE       ARG   9  -5.325  -8.081  -2.726
   50   1HH1  ARG   9          2HH2      ARG   9  -3.416  -6.176  -0.428
   51   2HH1  ARG   9          1HH2      ARG   9  -3.950  -7.076   0.952
   52   1HH2  ARG   9          1HH1      ARG   9  -5.486  -8.890   0.647
   53    H    HIS  10           H        HIS  10  -0.854  -3.545  -1.811
   54    HA   HIS  10           HA       HIS  10  -3.422  -2.313  -2.391
   55   1HB   HIS  10          1HB       HIS  10  -2.161  -3.199  -0.039
   56   2HB   HIS  10          2HB       HIS  10  -2.139  -1.450   0.066
   57    HD1  HIS  10           HD1      HIS  10  -4.443  -4.397   0.151
   58    HD2  HIS  10           HD2      HIS  10  -4.718  -0.212   0.191
   59    HE1  HIS  10           HE1      HIS  10  -6.832  -3.845   0.856
   60    H    TYR  11           H        TYR  11  -1.206  -1.703  -4.141
   61    HA   TYR  11           HA       TYR  11   0.197   0.579  -3.435
   62   1HB   TYR  11          1HB       TYR  11   0.013  -1.152  -5.553
   63   2HB   TYR  11          2HB       TYR  11  -0.974   0.139  -6.210
   64    HD1  TYR  11           HD1      TYR  11   0.215   2.599  -5.786
   65    HD2  TYR  11           HD2      TYR  11   2.218  -1.154  -6.247
   66    HE1  TYR  11           HE1      TYR  11   2.317   3.806  -6.553
   67    HE2  TYR  11           HE2      TYR  11   4.313   0.066  -7.012
   68    HH   TYR  11           HH       TYR  11   5.323   2.089  -6.991
   69   1HB   PBF  12          1HB       PBF  12  -3.729   2.988  -3.069
   70   2HB   PBF  12          2HB       PBF  12  -3.491   4.607  -2.474
   71    HD2  PBF  12           HD2      PBF  12  -3.636   3.493  -6.084
   72    HD1  PBF  12           HD1      PBF  12  -5.529   5.766  -2.965
   73    HE2  PBF  12           HE2      PBF  12  -5.003   4.617  -7.743
   74    HE1  PBF  12           HE1      PBF  12  -6.898   6.910  -4.627
   75    HI1  PBF  12           HI1      PBF  12  -4.346   7.775  -7.327
   76    HI2  PBF  12           HI2      PBF  12  -8.375   8.727  -8.531
   77    HK1  PBF  12           HK1      PBF  12  -3.596   9.941  -8.201
   78    HK2  PBF  12           HK2      PBF  12  -7.593  10.862  -9.422
   79    HCL  PBF  12           HCL      PBF  12  -5.211  11.480  -9.257
   80    HA   PBF  12           HA       PBF  12  -2.015   3.972  -4.975
   81   1HN   PBF  12          1HN       PBF  12  -0.345   2.577  -3.153
   82    H    CYS  13           H        CYS  13  -1.287   5.978  -5.337
   83    HA   CYS  13           HA       CYS  13  -0.434   7.684  -3.246
   84   1HB   CYS  13          1HB       CYS  13   1.489   5.983  -3.569
   85   2HB   CYS  13          2HB       CYS  13   1.800   6.830  -5.072
  Start of MODEL    5
    1   1H    GLU   1          1H        GLU   1  -1.171   8.502   3.420
    2    HA   GLU   1           HA       GLU   1  -0.508   7.614   1.424
    3   1HB   GLU   1          1HB       GLU   1   1.342   9.247   2.902
    4   2HB   GLU   1          2HB       GLU   1   2.285   8.119   1.948
    5   1HG   GLU   1          1HG       GLU   1   0.199  10.102   0.956
    6   2HG   GLU   1          2HG       GLU   1   1.903  10.049   0.550
    7    HE2  GLU   1           HE2      GLU   1  -1.132   8.861  -0.443
    8    H    CYS   2           H        CYS   2   1.121   6.205   0.181
    9    HA   CYS   2           HA       CYS   2   2.519   4.244   1.693
   10   1HB   CYS   2          1HB       CYS   2  -0.018   3.590   1.681
   11   2HB   CYS   2          2HB       CYS   2   0.302   3.096   0.031
   12    H    CYS   3           H        CYS   3   4.317   4.828   0.405
   13    HA   CYS   3           HA       CYS   3   3.972   4.299  -2.457
   14   1HB   CYS   3          1HB       CYS   3   4.912   6.662  -1.152
   15   2HB   CYS   3          2HB       CYS   3   6.258   5.940  -2.011
   16    H    ASN   4           H        ASN   4   4.843   2.793   0.211
   17    HA   ASN   4           HA       ASN   4   7.541   2.122  -0.552
   18   1HB   ASN   4          1HB       ASN   4   6.025   2.151   1.910
   19   2HB   ASN   4          2HB       ASN   4   6.531   0.496   1.631
   20   1HD2  ASN   4          1HD2      ASN   4   8.053   3.591   0.768
   21   2HD2  ASN   4          2HD2      ASN   4   9.537   3.358   1.631
   22    HA   PRO   5           HA       PRO   5   6.378  -1.838  -2.069
   23   1HB   PRO   5          1HB       PRO   5   8.047  -3.659  -0.900
   24   2HB   PRO   5          2HB       PRO   5   8.538  -2.620  -2.223
   25   1HG   PRO   5          1HG       PRO   5   9.219  -2.415   0.646
   26   2HG   PRO   5          2HG       PRO   5  10.015  -1.671  -0.727
   27   1HD   PRO   5          1HD       PRO   5   8.244  -0.390   1.131
   28   2HD   PRO   5          2HD       PRO   5   8.948   0.321  -0.308
   29    H    ALA   6           H        ALA   6   6.591  -1.902   1.424
   30    HA   ALA   6           HA       ALA   6   5.208  -4.183   1.945
   31   1HB   ALA   6          1HB       ALA   6   5.092  -1.475   3.332
   32   2HB   ALA   6          2HB       ALA   6   4.498  -2.998   4.038
   33   3HB   ALA   6          3HB       ALA   6   6.229  -2.803   3.669
   34    H    CYS   7           H        CYS   7   4.074  -1.233   0.411
   35    HA   CYS   7           HA       CYS   7   1.396  -1.331   1.023
   36   1HB   CYS   7          1HB       CYS   7   2.635  -0.513  -1.613
   37   2HB   CYS   7          2HB       CYS   7   1.036  -0.081  -1.041
   38    H    GLY   8           H        GLY   8   3.420  -3.521  -0.786
   39   1HA   GLY   8          1HA       GLY   8   2.999  -5.298  -2.109
   40   2HA   GLY   8          2HA       GLY   8   1.652  -5.568  -1.022
   41    H    ARG   9           H        ARG   9  -0.171  -6.000  -2.185
   42    HA   ARG   9           HA       ARG   9  -0.435  -4.895  -4.789
   43   1HB   ARG   9          1HB       ARG   9  -2.581  -6.206  -4.824
   44   2HB   ARG   9          2HB       ARG   9  -1.207  -7.190  -4.360
   45   1HG   ARG   9          1HG       ARG   9  -1.946  -7.456  -2.184
   46   2HG   ARG   9          2HG       ARG   9  -2.622  -5.841  -2.098
   47   1HD   ARG   9          1HD       ARG   9  -4.139  -7.301  -4.068
   48   2HD   ARG   9          2HD       ARG   9  -3.987  -8.330  -2.658
   49    HE   ARG   9           HE       ARG   9  -5.275  -6.801  -1.401
   50   1HH1  ARG   9          2HH2      ARG   9  -4.410  -5.363  -4.522
   51   2HH1  ARG   9          1HH2      ARG   9  -5.494  -4.024  -4.345
   52   1HH2  ARG   9          1HH1      ARG   9  -6.833  -3.851  -2.365
   53    H    HIS  10           H        HIS  10  -0.828  -3.560  -1.796
   54    HA   HIS  10           HA       HIS  10  -3.356  -2.252  -2.381
   55   1HB   HIS  10          1HB       HIS  10  -2.175  -3.181  -0.033
   56   2HB   HIS  10          2HB       HIS  10  -1.978  -1.442   0.065
   57    HD1  HIS  10           HD1      HIS  10  -5.004  -2.980  -1.619
   58    HD2  HIS  10           HD2      HIS  10  -3.981  -1.120   2.000
   59    HE1  HIS  10           HE1      HIS  10  -7.201  -2.505  -0.412
   60    H    TYR  11           H        TYR  11  -1.319  -1.670  -4.230
   61    HA   TYR  11           HA       TYR  11   0.233   0.555  -3.541
   62   1HB   TYR  11          1HB       TYR  11  -0.052  -1.196  -5.641
   63   2HB   TYR  11          2HB       TYR  11  -0.989   0.133  -6.294
   64    HD1  TYR  11           HD1      TYR  11   2.087  -1.300  -6.510
   65    HD2  TYR  11           HD2      TYR  11   0.366   2.542  -5.750
   66    HE1  TYR  11           HE1      TYR  11   4.224  -0.177  -7.308
   67    HE2  TYR  11           HE2      TYR  11   2.509   3.653  -6.550
   68    HH   TYR  11           HH       TYR  11   4.632   2.355  -8.384
   69   1HB   PBF  12          1HB       PBF  12  -3.625   3.069  -3.135
   70   2HB   PBF  12          2HB       PBF  12  -3.337   4.688  -2.564
   71    HD2  PBF  12           HD2      PBF  12  -5.520   2.822  -4.506
   72    HD1  PBF  12           HD1      PBF  12  -3.401   6.557  -4.713
   73    HE2  PBF  12           HE2      PBF  12  -6.946   3.521  -6.339
   74    HE1  PBF  12           HE1      PBF  12  -4.822   7.263  -6.565
   75    HI1  PBF  12           HI1      PBF  12  -4.244   5.661  -8.821
   76    HI2  PBF  12           HI2      PBF  12  -7.939   7.739  -9.611
   77    HK1  PBF  12           HK1      PBF  12  -3.239   6.750 -10.777
   78    HK2  PBF  12           HK2      PBF  12  -6.922   8.780 -11.571
   79    HCL  PBF  12           HCL      PBF  12  -4.576   8.298 -12.159
   80    HA   PBF  12           HA       PBF  12  -1.913   3.990  -5.077
   81   1HN   PBF  12          1HN       PBF  12  -0.256   2.567  -3.265
   82    H    CYS  13           H        CYS  13  -1.496   6.176  -5.287
   83    HA   CYS  13           HA       CYS  13  -0.200   7.604  -3.177
   84   1HB   CYS  13          1HB       CYS  13   1.503   6.075  -4.646
   85   2HB   CYS  13          2HB       CYS  13   1.508   7.552  -5.588
  Start of MODEL    6
    1   1H    GLU   1          1H        GLU   1  -0.670   7.272   4.344
    2    HA   GLU   1           HA       GLU   1  -0.720   7.998   1.666
    3   1HB   GLU   1          1HB       GLU   1   1.231   9.440   3.231
    4   2HB   GLU   1          2HB       GLU   1   2.089   8.340   2.171
    5   1HG   GLU   1          1HG       GLU   1   0.513   9.224   0.282
    6   2HG   GLU   1          2HG       GLU   1   0.108  10.515   1.396
    7    HE2  GLU   1           HE2      GLU   1   1.852  11.248  -0.983
    8    H    CYS   2           H        CYS   2   0.956   6.618   0.375
    9    HA   CYS   2           HA       CYS   2   2.168   4.484   1.811
   10   1HB   CYS   2          1HB       CYS   2  -0.407   3.982   1.585
   11   2HB   CYS   2          2HB       CYS   2   0.023   3.550  -0.058
   12    H    CYS   3           H        CYS   3   4.030   5.241   0.653
   13    HA   CYS   3           HA       CYS   3   3.830   4.932  -2.254
   14   1HB   CYS   3          1HB       CYS   3   4.947   7.021  -0.617
   15   2HB   CYS   3          2HB       CYS   3   6.214   6.296  -1.587
   16    H    ASN   4           H        ASN   4   4.886   3.546   0.670
   17    HA   ASN   4           HA       ASN   4   7.383   2.574  -0.192
   18   1HB   ASN   4          1HB       ASN   4   5.840   2.582   2.213
   19   2HB   ASN   4          2HB       ASN   4   6.085   0.890   1.829
   20   1HD2  ASN   4          1HD2      ASN   4   7.232   1.425   4.005
   21   2HD2  ASN   4          2HD2      ASN   4   8.937   1.711   3.905
   22    HA   PRO   5           HA       PRO   5   6.011  -1.066  -2.217
   23   1HB   PRO   5          1HB       PRO   5   7.885  -2.945  -1.565
   24   2HB   PRO   5          2HB       PRO   5   8.148  -1.711  -2.781
   25   1HG   PRO   5          1HG       PRO   5   9.230  -1.867  -0.034
   26   2HG   PRO   5          2HG       PRO   5   9.797  -0.904  -1.384
   27   1HD   PRO   5          1HD       PRO   5   8.275   0.020   0.865
   28   2HD   PRO   5          2HD       PRO   5   8.742   0.957  -0.540
   29    H    ALA   6           H        ALA   6   6.504  -1.355   1.193
   30    HA   ALA   6           HA       ALA   6   5.445  -3.823   1.668
   31   1HB   ALA   6          1HB       ALA   6   6.445  -2.192   3.312
   32   2HB   ALA   6          2HB       ALA   6   4.901  -1.306   3.288
   33   3HB   ALA   6          3HB       ALA   6   4.956  -2.983   3.882
   34    H    CYS   7           H        CYS   7   3.885  -0.975   0.348
   35    HA   CYS   7           HA       CYS   7   1.278  -1.435   1.138
   36   1HB   CYS   7          1HB       CYS   7   2.178  -0.299  -1.516
   37   2HB   CYS   7          2HB       CYS   7   0.624  -0.063  -0.741
   38    H    GLY   8           H        GLY   8   3.428  -3.253  -0.895
   39   1HA   GLY   8          1HA       GLY   8   3.155  -5.001  -2.288
   40   2HA   GLY   8          2HA       GLY   8   1.838  -5.447  -1.222
   41    H    ARG   9           H        ARG   9   0.022  -5.923  -2.374
   42    HA   ARG   9           HA       ARG   9  -0.327  -4.742  -4.933
   43   1HB   ARG   9          1HB       ARG   9  -2.354  -6.194  -5.042
   44   2HB   ARG   9          2HB       ARG   9  -0.947  -7.106  -4.535
   45   1HG   ARG   9          1HG       ARG   9  -2.249  -7.805  -2.796
   46   2HG   ARG   9          2HG       ARG   9  -1.915  -6.234  -2.095
   47   1HD   ARG   9          1HD       ARG   9  -4.069  -5.534  -2.382
   48   2HD   ARG   9          2HD       ARG   9  -4.110  -6.079  -4.047
   49    HE   ARG   9           HE       ARG   9  -5.043  -7.562  -1.703
   50   1HH1  ARG   9          2HH2      ARG   9  -3.904  -7.877  -5.043
   51   2HH1  ARG   9          1HH2      ARG   9  -4.672  -9.409  -5.291
   52   1HH2  ARG   9          1HH1      ARG   9  -5.932 -10.394  -3.506
   53    H    HIS  10           H        HIS  10  -0.840  -3.616  -1.841
   54    HA   HIS  10           HA       HIS  10  -3.409  -2.388  -2.424
   55   1HB   HIS  10          1HB       HIS  10  -2.286  -3.439  -0.110
   56   2HB   HIS  10          2HB       HIS  10  -2.133  -1.708   0.122
   57    HD1  HIS  10           HD1      HIS  10  -4.739  -4.415  -0.357
   58    HD2  HIS  10           HD2      HIS  10  -4.530  -0.336   0.596
   59    HE1  HIS  10           HE1      HIS  10  -7.074  -3.743   0.424
   60    H    TYR  11           H        TYR  11  -1.466  -1.538  -4.195
   61    HA   TYR  11           HA       TYR  11   0.019   0.672  -3.304
   62   1HB   TYR  11          1HB       TYR  11  -0.213  -0.909  -5.552
   63   2HB   TYR  11          2HB       TYR  11  -1.170   0.457  -6.091
   64    HD1  TYR  11           HD1      TYR  11   0.173   2.819  -5.223
   65    HD2  TYR  11           HD2      TYR  11   1.898  -0.882  -6.500
   66    HE1  TYR  11           HE1      TYR  11   2.301   4.035  -5.898
   67    HE2  TYR  11           HE2      TYR  11   4.020   0.347  -7.171
   68    HH   TYR  11           HH       TYR  11   4.424   3.771  -6.449
   69   1HB   PBF  12          1HB       PBF  12  -3.800   3.105  -2.624
   70   2HB   PBF  12          2HB       PBF  12  -3.523   4.744  -2.108
   71    HD2  PBF  12           HD2      PBF  12  -4.274   3.261  -5.521
   72    HD1  PBF  12           HD1      PBF  12  -5.420   6.112  -2.514
   73    HE2  PBF  12           HE2      PBF  12  -5.830   4.272  -7.082
   74    HE1  PBF  12           HE1      PBF  12  -6.977   7.142  -4.082
   75    HI1  PBF  12           HI1      PBF  12  -5.134   6.870  -8.143
   76    HI2  PBF  12           HI2      PBF  12  -8.705   9.027  -7.051
   77    HK1  PBF  12           HK1      PBF  12  -4.405   8.795  -9.477
   78    HK2  PBF  12           HK2      PBF  12  -7.968  10.914  -8.414
   79    HCL  PBF  12           HCL      PBF  12  -5.821  10.811  -9.625
   80    HA   PBF  12           HA       PBF  12  -2.338   4.069  -4.745
   81   1HN   PBF  12          1HN       PBF  12  -0.449   2.726  -3.107
   82    H    CYS  13           H        CYS  13  -0.989   5.627  -5.381
   83    HA   CYS  13           HA       CYS  13  -0.308   7.680  -3.504
   84   1HB   CYS  13          1HB       CYS  13   1.534   5.682  -3.673
   85   2HB   CYS  13          2HB       CYS  13   2.095   6.748  -4.945
  Start of MODEL    7
    1   1H    GLU   1          1H        GLU   1  -0.571   7.673   4.653
    2    HA   GLU   1           HA       GLU   1  -0.857   7.680   1.753
    3   1HB   GLU   1          1HB       GLU   1   1.022   8.992   3.635
    4   2HB   GLU   1          2HB       GLU   1   1.811   8.247   2.259
    5   1HG   GLU   1          1HG       GLU   1   1.168   9.976   0.945
    6   2HG   GLU   1          2HG       GLU   1  -0.514   9.582   1.241
    7    HE2  GLU   1           HE2      GLU   1   1.886  12.074   2.598
    8    H    CYS   2           H        CYS   2   0.846   6.396   0.530
    9    HA   CYS   2           HA       CYS   2   2.222   4.367   1.972
   10   1HB   CYS   2          1HB       CYS   2  -0.298   3.654   1.755
   11   2HB   CYS   2          2HB       CYS   2   0.151   3.271   0.105
   12    H    CYS   3           H        CYS   3   4.083   5.026   0.838
   13    HA   CYS   3           HA       CYS   3   3.896   4.759  -2.075
   14   1HB   CYS   3          1HB       CYS   3   4.771   6.986  -0.506
   15   2HB   CYS   3          2HB       CYS   3   6.152   6.342  -1.371
   16    H    ASN   4           H        ASN   4   4.657   3.059   0.539
   17    HA   ASN   4           HA       ASN   4   7.375   2.421  -0.185
   18   1HB   ASN   4          1HB       ASN   4   5.806   2.326   2.230
   19   2HB   ASN   4          2HB       ASN   4   6.261   0.674   1.862
   20   1HD2  ASN   4          1HD2      ASN   4   7.288   1.493   4.064
   21   2HD2  ASN   4          2HD2      ASN   4   8.957   1.942   3.958
   22    HA   PRO   5           HA       PRO   5   6.220  -1.380  -2.056
   23   1HB   PRO   5          1HB       PRO   5   8.001  -3.236  -1.131
   24   2HB   PRO   5          2HB       PRO   5   8.395  -2.067  -2.376
   25   1HG   PRO   5          1HG       PRO   5   9.205  -2.091   0.467
   26   2HG   PRO   5          2HG       PRO   5   9.910  -1.201  -0.868
   27   1HD   PRO   5          1HD       PRO   5   8.189  -0.153   1.174
   28   2HD   PRO   5          2HD       PRO   5   8.801   0.707  -0.225
   29    H    ALA   6           H        ALA   6   6.523  -1.652   1.407
   30    HA   ALA   6           HA       ALA   6   5.303  -4.044   1.830
   31   1HB   ALA   6          1HB       ALA   6   4.318  -2.018   3.675
   32   2HB   ALA   6          2HB       ALA   6   5.481  -3.335   3.957
   33   3HB   ALA   6          3HB       ALA   6   6.044  -1.772   3.319
   34    H    CYS   7           H        CYS   7   3.950  -1.107   0.458
   35    HA   CYS   7           HA       CYS   7   1.295  -1.415   1.102
   36   1HB   CYS   7          1HB       CYS   7   2.405  -0.396  -1.520
   37   2HB   CYS   7          2HB       CYS   7   0.813  -0.073  -0.862
   38    H    GLY   8           H        GLY   8   3.430  -3.373  -0.838
   39   1HA   GLY   8          1HA       GLY   8   3.109  -5.118  -2.228
   40   2HA   GLY   8          2HA       GLY   8   1.779  -5.513  -1.159
   41    H    ARG   9           H        ARG   9  -0.041  -5.961  -2.317
   42    HA   ARG   9           HA       ARG   9  -0.356  -4.791  -4.886
   43   1HB   ARG   9          1HB       ARG   9  -2.406  -6.202  -4.999
   44   2HB   ARG   9          2HB       ARG   9  -1.029  -7.141  -4.458
   45   1HG   ARG   9          1HG       ARG   9  -2.360  -7.779  -2.720
   46   2HG   ARG   9          2HG       ARG   9  -2.020  -6.197  -2.048
   47   1HD   ARG   9          1HD       ARG   9  -4.290  -5.905  -2.082
   48   2HD   ARG   9          2HD       ARG   9  -4.079  -5.588  -3.793
   49    HE   ARG   9           HE       ARG   9  -4.356  -8.440  -3.099
   50   1HH1  ARG   9          2HH2      ARG   9  -6.033  -5.483  -4.098
   51   2HH1  ARG   9          1HH2      ARG   9  -7.409  -6.328  -4.726
   52   1HH2  ARG   9          1HH1      ARG   9  -7.469  -8.721  -4.614
   53    H    HIS  10           H        HIS  10  -0.821  -3.597  -1.827
   54    HA   HIS  10           HA       HIS  10  -3.378  -2.341  -2.399
   55   1HB   HIS  10          1HB       HIS  10  -1.966  -3.168  -0.022
   56   2HB   HIS  10          2HB       HIS  10  -2.340  -1.459   0.083
   57    HD1  HIS  10           HD1      HIS  10  -3.706  -4.245   1.434
   58    HD2  HIS  10           HD2      HIS  10  -5.353  -1.436  -1.210
   59    HE1  HIS  10           HE1      HIS  10  -6.238  -4.410   1.701
   60    H    TYR  11           H        TYR  11  -1.436  -1.570  -4.216
   61    HA   TYR  11           HA       TYR  11   0.077   0.651  -3.387
   62   1HB   TYR  11          1HB       TYR  11  -0.178  -1.005  -5.588
   63   2HB   TYR  11          2HB       TYR  11  -1.088   0.373  -6.174
   64    HD1  TYR  11           HD1      TYR  11   0.092   1.864  -7.490
   65    HD2  TYR  11           HD2      TYR  11   2.166  -0.216  -4.380
   66    HE1  TYR  11           HE1      TYR  11   2.264   3.000  -8.168
   67    HE2  TYR  11           HE2      TYR  11   4.331   0.927  -5.068
   68    HH   TYR  11           HH       TYR  11   4.715   2.452  -7.978
   69   1HB   PBF  12          1HB       PBF  12  -3.798   3.075  -2.856
   70   2HB   PBF  12          2HB       PBF  12  -3.534   4.699  -2.289
   71    HD2  PBF  12           HD2      PBF  12  -4.243   6.691  -3.683
   72    HD1  PBF  12           HD1      PBF  12  -5.297   2.680  -4.817
   73    HE2  PBF  12           HE2      PBF  12  -6.195   7.539  -4.846
   74    HE1  PBF  12           HE1      PBF  12  -7.268   3.523  -5.977
   75    HI1  PBF  12           HI1      PBF  12  -9.602   3.791  -5.621
   76    HI2  PBF  12           HI2      PBF  12  -9.996   8.071  -5.282
   77    HK1  PBF  12           HK1      PBF  12 -11.824   3.528  -4.612
   78    HK2  PBF  12           HK2      PBF  12 -12.189   7.777  -4.251
   79    HCL  PBF  12           HCL      PBF  12 -13.114   5.515  -3.917
   80    HA   PBF  12           HA       PBF  12  -2.203   4.054  -4.866
   81   1HN   PBF  12          1HN       PBF  12  -0.424   2.675  -3.137
   82    H    CYS  13           H        CYS  13  -1.118   5.822  -5.388
   83    HA   CYS  13           HA       CYS  13  -0.344   7.689  -3.369
   84   1HB   CYS  13          1HB       CYS  13   1.530   5.777  -3.829
   85   2HB   CYS  13          2HB       CYS  13   1.979   6.956  -5.045
  Start of MODEL    8
    1   1H    GLU   1          1H        GLU   1  -1.811   7.887   1.362
    2    HA   GLU   1           HA       GLU   1   0.207   8.424   0.507
    3   1HB   GLU   1          1HB       GLU   1   1.083   8.867   3.393
    4   2HB   GLU   1          2HB       GLU   1   2.181   8.949   2.030
    5   1HG   GLU   1          1HG       GLU   1   0.658  10.718   1.002
    6   2HG   GLU   1          2HG       GLU   1  -0.276  10.705   2.485
    7    HE2  GLU   1           HE2      GLU   1   3.510  11.202   3.171
    8    H    CYS   2           H        CYS   2   1.148   6.638  -0.382
    9    HA   CYS   2           HA       CYS   2   2.390   4.698   1.286
   10   1HB   CYS   2          1HB       CYS   2  -0.196   4.184   1.171
   11   2HB   CYS   2          2HB       CYS   2   0.212   3.534  -0.404
   12    H    CYS   3           H        CYS   3   4.203   5.385  -0.024
   13    HA   CYS   3           HA       CYS   3   3.940   4.736  -2.863
   14   1HB   CYS   3          1HB       CYS   3   5.192   6.911  -1.443
   15   2HB   CYS   3          2HB       CYS   3   6.391   6.051  -2.388
   16    H    ASN   4           H        ASN   4   4.984   3.555   0.143
   17    HA   ASN   4           HA       ASN   4   7.431   2.419  -0.657
   18   1HB   ASN   4          1HB       ASN   4   5.967   2.717   1.755
   19   2HB   ASN   4          2HB       ASN   4   6.032   0.983   1.508
   20   1HD2  ASN   4          1HD2      ASN   4   7.292   1.362   3.568
   21   2HD2  ASN   4          2HD2      ASN   4   9.010   1.536   3.434
   22    HA   PRO   5           HA       PRO   5   5.866  -1.273  -2.433
   23   1HB   PRO   5          1HB       PRO   5   7.780  -3.125  -1.822
   24   2HB   PRO   5          2HB       PRO   5   7.954  -1.959  -3.118
   25   1HG   PRO   5          1HG       PRO   5   9.238  -1.976  -0.456
   26   2HG   PRO   5          2HG       PRO   5   9.704  -1.089  -1.894
   27   1HD   PRO   5          1HD       PRO   5   8.357  -0.038   0.410
   28   2HD   PRO   5          2HD       PRO   5   8.719   0.820  -1.074
   29    H    ALA   6           H        ALA   6   6.495  -1.272   0.943
   30    HA   ALA   6           HA       ALA   6   5.518  -3.742   1.642
   31   1HB   ALA   6          1HB       ALA   6   5.015  -2.658   3.817
   32   2HB   ALA   6          2HB       ALA   6   6.605  -2.169   3.185
   33   3HB   ALA   6          3HB       ALA   6   5.218  -1.061   3.058
   34    H    CYS   7           H        CYS   7   3.880  -1.038   0.167
   35    HA   CYS   7           HA       CYS   7   1.311  -1.517   1.169
   36   1HB   CYS   7          1HB       CYS   7   1.951  -0.357  -1.541
   37   2HB   CYS   7          2HB       CYS   7   0.529  -0.079  -0.555
   38    H    GLY   8           H        GLY   8   3.405  -3.350  -0.836
   39   1HA   GLY   8          1HA       GLY   8   3.125  -5.095  -2.235
   40   2HA   GLY   8          2HA       GLY   8   1.791  -5.516  -1.180
   41    H    ARG   9           H        ARG   9  -0.020  -5.975  -2.348
   42    HA   ARG   9           HA       ARG   9  -0.325  -4.808  -4.919
   43   1HB   ARG   9          1HB       ARG   9  -2.200  -6.316  -5.168
   44   2HB   ARG   9          2HB       ARG   9  -0.973  -7.202  -4.284
   45   1HG   ARG   9          1HG       ARG   9  -2.298  -6.084  -2.178
   46   2HG   ARG   9          2HG       ARG   9  -3.616  -6.149  -3.331
   47   1HD   ARG   9          1HD       ARG   9  -1.946  -8.630  -3.128
   48   2HD   ARG   9          2HD       ARG   9  -2.918  -8.250  -1.720
   49    HE   ARG   9           HE       ARG   9  -3.899  -9.156  -4.302
   50   1HH1  ARG   9          2HH2      ARG   9  -4.770  -7.207  -1.475
   51   2HH1  ARG   9          1HH2      ARG   9  -6.475  -7.406  -1.708
   52   1HH2  ARG   9          1HH1      ARG   9  -7.262  -8.711  -3.558
   53    H    HIS  10           H        HIS  10  -0.854  -3.652  -1.841
   54    HA   HIS  10           HA       HIS  10  -3.400  -2.393  -2.460
   55   1HB   HIS  10          1HB       HIS  10  -2.086  -3.291  -0.070
   56   2HB   HIS  10          2HB       HIS  10  -2.379  -1.569   0.069
   57    HD1  HIS  10           HD1      HIS  10  -5.046  -0.926  -0.739
   58    HD2  HIS  10           HD2      HIS  10  -4.223  -4.751   0.773
   59    HE1  HIS  10           HE1      HIS  10  -7.281  -1.886   0.031
   60    H    TYR  11           H        TYR  11  -1.553  -1.534  -4.253
   61    HA   TYR  11           HA       TYR  11   0.057   0.597  -3.416
   62   1HB   TYR  11          1HB       TYR  11  -0.392  -0.895  -5.685
   63   2HB   TYR  11          2HB       TYR  11  -1.353   0.509  -6.108
   64    HD1  TYR  11           HD1      TYR  11  -0.280   2.713  -6.454
   65    HD2  TYR  11           HD2      TYR  11   2.031  -0.791  -5.624
   66    HE1  TYR  11           HE1      TYR  11   1.821   3.899  -7.257
   67    HE2  TYR  11           HE2      TYR  11   4.124   0.407  -6.429
   68    HH   TYR  11           HH       TYR  11   3.923   3.575  -7.927
   69   1HB   PBF  12          1HB       PBF  12  -3.548   3.187  -2.348
   70   2HB   PBF  12          2HB       PBF  12  -3.154   4.813  -1.867
   71    HD2  PBF  12           HD2      PBF  12  -4.827   6.395  -2.169
   72    HD1  PBF  12           HD1      PBF  12  -4.593   3.181  -5.015
   73    HE2  PBF  12           HE2      PBF  12  -6.973   7.058  -3.085
   74    HE1  PBF  12           HE1      PBF  12  -6.756   3.832  -5.932
   75    HI1  PBF  12           HI1      PBF  12  -7.688   8.345  -4.547
   76    HI2  PBF  12           HI2      PBF  12 -10.312   6.158  -7.179
   77    HK1  PBF  12           HK1      PBF  12  -8.384  10.436  -5.627
   78    HK2  PBF  12           HK2      PBF  12 -10.960   8.251  -8.255
   79    HCL  PBF  12           HCL      PBF  12 -10.008  10.393  -7.485
   80    HA   PBF  12           HA       PBF  12  -2.299   4.105  -4.621
   81   1HN   PBF  12          1HN       PBF  12  -0.289   2.686  -3.205
   82    H    CYS  13           H        CYS  13  -1.337   5.886  -5.317
   83    HA   CYS  13           HA       CYS  13  -0.212   7.765  -3.522
   84   1HB   CYS  13          1HB       CYS  13   1.557   5.818  -3.976
   85   2HB   CYS  13          2HB       CYS  13   1.853   6.764  -5.421
  Start of MODEL    9
    1   1H    GLU   1          1H        GLU   1  -1.824   8.570   2.878
    2    HA   GLU   1           HA       GLU   1  -0.388   8.074   1.202
    3   1HB   GLU   1          1HB       GLU   1   1.021   8.949   3.706
    4   2HB   GLU   1          2HB       GLU   1   2.025   8.512   2.337
    5   1HG   GLU   1          1HG       GLU   1   1.652  10.811   1.974
    6   2HG   GLU   1          2HG       GLU   1   0.451  10.069   0.937
    7    HE2  GLU   1           HE2      GLU   1   0.165  12.730   3.047
    8    H    CYS   2           H        CYS   2   0.968   6.566   0.138
    9    HA   CYS   2           HA       CYS   2   2.301   4.546   1.632
   10   1HB   CYS   2          1HB       CYS   2  -0.246   3.909   1.468
   11   2HB   CYS   2          2HB       CYS   2   0.174   3.449  -0.170
   12    H    CYS   3           H        CYS   3   4.159   5.141   0.449
   13    HA   CYS   3           HA       CYS   3   3.928   4.751  -2.447
   14   1HB   CYS   3          1HB       CYS   3   4.854   7.033  -0.991
   15   2HB   CYS   3          2HB       CYS   3   6.218   6.328  -1.835
   16    H    ASN   4           H        ASN   4   4.696   3.153   0.226
   17    HA   ASN   4           HA       ASN   4   7.394   2.442  -0.500
   18   1HB   ASN   4          1HB       ASN   4   5.864   2.484   1.935
   19   2HB   ASN   4          2HB       ASN   4   6.262   0.804   1.632
   20   1HD2  ASN   4          1HD2      ASN   4   7.991   3.815   0.861
   21   2HD2  ASN   4          2HD2      ASN   4   9.447   3.465   1.731
   22    HA   PRO   5           HA       PRO   5   6.149  -1.399  -2.222
   23   1HB   PRO   5          1HB       PRO   5   7.966  -3.226  -1.310
   24   2HB   PRO   5          2HB       PRO   5   8.309  -2.098  -2.607
   25   1HG   PRO   5          1HG       PRO   5   9.233  -2.031   0.200
   26   2HG   PRO   5          2HG       PRO   5   9.883  -1.186  -1.190
   27   1HD   PRO   5          1HD       PRO   5   8.246  -0.071   0.884
   28   2HD   PRO   5          2HD       PRO   5   8.800   0.744  -0.565
   29    H    ALA   6           H        ALA   6   6.551  -1.516   1.231
   30    HA   ALA   6           HA       ALA   6   5.370  -3.905   1.792
   31   1HB   ALA   6          1HB       ALA   6   6.171  -2.829   3.663
   32   2HB   ALA   6          2HB       ALA   6   5.576  -1.236   3.136
   33   3HB   ALA   6          3HB       ALA   6   4.446  -2.424   3.829
   34    H    CYS   7           H        CYS   7   3.960  -1.046   0.328
   35    HA   CYS   7           HA       CYS   7   1.324  -1.354   1.078
   36   1HB   CYS   7          1HB       CYS   7   2.325  -0.392  -1.608
   37   2HB   CYS   7          2HB       CYS   7   0.767  -0.051  -0.883
   38    H    GLY   8           H        GLY   8   3.423  -3.356  -0.837
   39   1HA   GLY   8          1HA       GLY   8   3.090  -5.149  -2.162
   40   2HA   GLY   8          2HA       GLY   8   1.759  -5.501  -1.078
   41    H    ARG   9           H        ARG   9  -0.076  -5.962  -2.206
   42    HA   ARG   9           HA       ARG   9  -0.385  -4.888  -4.817
   43   1HB   ARG   9          1HB       ARG   9  -2.403  -6.302  -4.912
   44   2HB   ARG   9          2HB       ARG   9  -1.080  -7.224  -4.226
   45   1HG   ARG   9          1HG       ARG   9  -2.669  -7.722  -2.627
   46   2HG   ARG   9          2HG       ARG   9  -2.078  -6.232  -1.918
   47   1HD   ARG   9          1HD       ARG   9  -4.002  -5.059  -2.430
   48   2HD   ARG   9          2HD       ARG   9  -4.215  -5.867  -3.970
   49    HE   ARG   9           HE       ARG   9  -5.336  -6.692  -1.403
   50   1HH1  ARG   9          2HH2      ARG   9  -4.342  -7.857  -4.598
   51   2HH1  ARG   9          1HH2      ARG   9  -5.380  -9.243  -4.553
   52   1HH2  ARG   9          1HH1      ARG   9  -6.761  -9.613  -2.629
   53    H    HIS  10           H        HIS  10  -0.829  -3.578  -1.799
   54    HA   HIS  10           HA       HIS  10  -3.367  -2.305  -2.417
   55   1HB   HIS  10          1HB       HIS  10  -1.933  -3.035  -0.005
   56   2HB   HIS  10          2HB       HIS  10  -2.362  -1.336   0.027
   57    HD1  HIS  10           HD1      HIS  10  -5.077  -0.938  -0.715
   58    HD2  HIS  10           HD2      HIS  10  -3.939  -4.629   0.923
   59    HE1  HIS  10           HE1      HIS  10  -7.217  -2.028   0.147
   60    H    TYR  11           H        TYR  11  -1.469  -1.606  -4.276
   61    HA   TYR  11           HA       TYR  11   0.115   0.597  -3.539
   62   1HB   TYR  11          1HB       TYR  11  -0.236  -1.101  -5.693
   63   2HB   TYR  11          2HB       TYR  11  -1.132   0.284  -6.286
   64    HD1  TYR  11           HD1      TYR  11  -0.010   2.084  -7.304
   65    HD2  TYR  11           HD2      TYR  11   2.209  -0.701  -4.932
   66    HE1  TYR  11           HE1      TYR  11   2.165   3.155  -8.068
   67    HE2  TYR  11           HE2      TYR  11   4.377   0.380  -5.704
   68    HH   TYR  11           HH       TYR  11   5.071   1.713  -7.811
   69   1HB   PBF  12          1HB       PBF  12  -3.752   3.068  -2.994
   70   2HB   PBF  12          2HB       PBF  12  -3.463   4.673  -2.386
   71    HD2  PBF  12           HD2      PBF  12  -5.380   5.947  -2.777
   72    HD1  PBF  12           HD1      PBF  12  -3.932   3.481  -5.987
   73    HE2  PBF  12           HE2      PBF  12  -7.293   6.588  -4.124
   74    HE1  PBF  12           HE1      PBF  12  -5.858   4.109  -7.342
   75    HI1  PBF  12           HI1      PBF  12 -10.295   6.160  -8.032
   76    HI2  PBF  12           HI2      PBF  12  -7.345   8.199  -5.638
   77    HK1  PBF  12           HK1      PBF  12 -11.544   8.261  -8.243
   78    HK2  PBF  12           HK2      PBF  12  -8.627  10.267  -5.838
   79    HCL  PBF  12           HCL      PBF  12 -10.721  10.311  -7.141
   80    HA   PBF  12           HA       PBF  12  -2.091   4.051  -4.948
   81   1HN   PBF  12          1HN       PBF  12  -0.381   2.599  -3.208
   82    H    CYS  13           H        CYS  13  -1.276   6.010  -5.331
   83    HA   CYS  13           HA       CYS  13  -0.330   7.678  -3.234
   84   1HB   CYS  13          1HB       CYS  13   1.538   5.929  -3.710
   85   2HB   CYS  13          2HB       CYS  13   1.811   6.853  -5.174
  Start of MODEL   10
    1   1H    GLU   1          1H        GLU   1  -1.579   8.768   3.329
    2    HA   GLU   1           HA       GLU   1  -0.566   8.110   1.419
    3   1HB   GLU   1          1HB       GLU   1   1.242   9.273   3.451
    4   2HB   GLU   1          2HB       GLU   1   2.099   8.466   2.153
    5   1HG   GLU   1          1HG       GLU   1   0.209   9.837   0.703
    6   2HG   GLU   1          2HG       GLU   1   0.398  10.923   2.065
    7    HE2  GLU   1           HE2      GLU   1   3.505  11.999   1.056
    8    H    CYS   2           H        CYS   2   0.966   6.671   0.239
    9    HA   CYS   2           HA       CYS   2   2.218   4.572   1.693
   10   1HB   CYS   2          1HB       CYS   2  -0.356   4.036   1.490
   11   2HB   CYS   2          2HB       CYS   2   0.075   3.579  -0.146
   12    H    CYS   3           H        CYS   3   4.040   5.415   0.496
   13    HA   CYS   3           HA       CYS   3   3.835   4.981  -2.395
   14   1HB   CYS   3          1HB       CYS   3   4.815   7.211  -0.869
   15   2HB   CYS   3          2HB       CYS   3   6.137   6.518  -1.788
   16    H    ASN   4           H        ASN   4   4.589   3.326   0.252
   17    HA   ASN   4           HA       ASN   4   7.279   2.601  -0.492
   18   1HB   ASN   4          1HB       ASN   4   5.782   2.642   1.950
   19   2HB   ASN   4          2HB       ASN   4   6.099   0.951   1.619
   20   1HD2  ASN   4          1HD2      ASN   4   7.976   3.864   0.835
   21   2HD2  ASN   4          2HD2      ASN   4   9.416   3.443   1.701
   22    HA   PRO   5           HA       PRO   5   5.971  -1.163  -2.326
   23   1HB   PRO   5          1HB       PRO   5   7.870  -2.985  -1.589
   24   2HB   PRO   5          2HB       PRO   5   8.117  -1.804  -2.860
   25   1HG   PRO   5          1HG       PRO   5   9.200  -1.820  -0.110
   26   2HG   PRO   5          2HG       PRO   5   9.754  -0.912  -1.503
   27   1HD   PRO   5          1HD       PRO   5   8.220   0.094   0.702
   28   2HD   PRO   5          2HD       PRO   5   8.675   0.971  -0.745
   29    H    ALA   6           H        ALA   6   6.498  -1.319   1.094
   30    HA   ALA   6           HA       ALA   6   5.442  -3.772   1.659
   31   1HB   ALA   6          1HB       ALA   6   6.464  -1.965   3.188
   32   2HB   ALA   6          2HB       ALA   6   4.824  -1.276   3.266
   33   3HB   ALA   6          3HB       ALA   6   5.124  -2.929   3.854
   34    H    CYS   7           H        CYS   7   3.875  -0.962   0.273
   35    HA   CYS   7           HA       CYS   7   1.277  -1.399   1.124
   36   1HB   CYS   7          1HB       CYS   7   2.120  -0.309  -1.566
   37   2HB   CYS   7          2HB       CYS   7   0.594  -0.043  -0.747
   38    H    GLY   8           H        GLY   8   3.396  -3.262  -0.890
   39   1HA   GLY   8          1HA       GLY   8   3.103  -5.031  -2.255
   40   2HA   GLY   8          2HA       GLY   8   1.792  -5.451  -1.170
   41    H    ARG   9           H        ARG   9  -0.043  -5.929  -2.290
   42    HA   ARG   9           HA       ARG   9  -0.404  -4.801  -4.872
   43   1HB   ARG   9          1HB       ARG   9  -2.319  -6.298  -5.034
   44   2HB   ARG   9          2HB       ARG   9  -1.030  -7.181  -4.242
   45   1HG   ARG   9          1HG       ARG   9  -2.127  -6.292  -2.006
   46   2HG   ARG   9          2HG       ARG   9  -3.533  -5.991  -3.008
   47   1HD   ARG   9          1HD       ARG   9  -2.231  -8.695  -3.261
   48   2HD   ARG   9          2HD       ARG   9  -3.110  -8.371  -1.780
   49    HE   ARG   9           HE       ARG   9  -5.135  -8.331  -2.990
   50   1HH1  ARG   9          2HH2      ARG   9  -2.398  -8.347  -5.239
   51   2HH1  ARG   9          1HH2      ARG   9  -3.383  -8.648  -6.631
   52   1HH2  ARG   9          1HH1      ARG   9  -5.755  -8.868  -6.365
   53    H    HIS  10           H        HIS  10  -0.834  -3.554  -1.835
   54    HA   HIS  10           HA       HIS  10  -3.422  -2.349  -2.381
   55   1HB   HIS  10          1HB       HIS  10  -1.866  -3.010   0.000
   56   2HB   HIS  10          2HB       HIS  10  -2.468  -1.365   0.047
   57    HD1  HIS  10           HD1      HIS  10  -5.233  -1.312  -0.767
   58    HD2  HIS  10           HD2      HIS  10  -3.668  -4.742   1.072
   59    HE1  HIS  10           HE1      HIS  10  -7.231  -2.603   0.156
   60    H    TYR  11           H        TYR  11  -1.234  -1.684  -4.141
   61    HA   TYR  11           HA       TYR  11   0.171   0.584  -3.435
   62   1HB   TYR  11          1HB       TYR  11  -0.082  -1.082  -5.591
   63   2HB   TYR  11          2HB       TYR  11  -1.110   0.212  -6.174
   64    HD1  TYR  11           HD1      TYR  11   2.211   0.046  -4.412
   65    HD2  TYR  11           HD2      TYR  11  -0.051   1.590  -7.698
   66    HE1  TYR  11           HE1      TYR  11   4.258   1.308  -5.237
   67    HE2  TYR  11           HE2      TYR  11   2.003   2.847  -8.513
   68    HH   TYR  11           HH       TYR  11   4.909   2.998  -6.575
   69   1HB   PBF  12          1HB       PBF  12  -3.688   3.023  -2.820
   70   2HB   PBF  12          2HB       PBF  12  -3.403   4.645  -2.254
   71    HD2  PBF  12           HD2      PBF  12  -5.263   5.987  -2.643
   72    HD1  PBF  12           HD1      PBF  12  -4.084   3.270  -5.760
   73    HE2  PBF  12           HE2      PBF  12  -7.244   6.587  -3.908
   74    HE1  PBF  12           HE1      PBF  12  -6.079   3.858  -7.031
   75    HI1  PBF  12           HI1      PBF  12  -9.981   3.675  -7.110
   76    HI2  PBF  12           HI2      PBF  12  -6.912   6.197  -8.787
   77    HK1  PBF  12           HK1      PBF  12 -10.521   2.870  -9.364
   78    HK2  PBF  12           HK2      PBF  12  -7.494   5.402 -11.020
   79    HCL  PBF  12           HCL      PBF  12  -9.290   3.737 -11.320
   80    HA   PBF  12           HA       PBF  12  -2.121   3.997  -4.855
   81   1HN   PBF  12          1HN       PBF  12  -0.322   2.603  -3.159
   82    H    CYS  13           H        CYS  13  -1.355   5.962  -5.303
   83    HA   CYS  13           HA       CYS  13  -0.490   7.786  -3.372
   84   1HB   CYS  13          1HB       CYS  13   1.395   5.980  -3.428
   85   2HB   CYS  13          2HB       CYS  13   1.852   6.747  -4.936
  Start of MODEL   11
    1   1H    GLU   1          1H        GLU   1  -0.169   8.207   4.487
    2    HA   GLU   1           HA       GLU   1  -0.703   7.903   1.663
    3   1HB   GLU   1          1HB       GLU   1   1.218   9.364   3.264
    4   2HB   GLU   1          2HB       GLU   1   2.087   8.310   2.166
    5   1HG   GLU   1          1HG       GLU   1   1.631  10.516   1.118
    6   2HG   GLU   1          2HG       GLU   1   0.846   9.222   0.235
    7    HE2  GLU   1           HE2      GLU   1  -1.354  11.915   2.212
    8    H    CYS   2           H        CYS   2   0.979   6.552   0.376
    9    HA   CYS   2           HA       CYS   2   2.256   4.455   1.810
   10   1HB   CYS   2          1HB       CYS   2  -0.307   3.887   1.613
   11   2HB   CYS   2          2HB       CYS   2   0.115   3.462  -0.034
   12    H    CYS   3           H        CYS   3   4.100   5.204   0.636
   13    HA   CYS   3           HA       CYS   3   3.887   4.838  -2.264
   14   1HB   CYS   3          1HB       CYS   3   4.841   7.068  -0.733
   15   2HB   CYS   3          2HB       CYS   3   6.182   6.384  -1.631
   16    H    ASN   4           H        ASN   4   4.642   3.167   0.369
   17    HA   ASN   4           HA       ASN   4   7.338   2.461  -0.374
   18   1HB   ASN   4          1HB       ASN   4   5.822   2.464   2.063
   19   2HB   ASN   4          2HB       ASN   4   6.179   0.783   1.720
   20   1HD2  ASN   4          1HD2      ASN   4   7.335   1.376   3.842
   21   2HD2  ASN   4          2HD2      ASN   4   9.009   1.804   3.713
   22    HA   PRO   5           HA       PRO   5   6.064  -1.312  -2.216
   23   1HB   PRO   5          1HB       PRO   5   7.922  -3.150  -1.419
   24   2HB   PRO   5          2HB       PRO   5   8.218  -1.975  -2.685
   25   1HG   PRO   5          1HG       PRO   5   9.220  -1.995   0.096
   26   2HG   PRO   5          2HG       PRO   5   9.824  -1.096  -1.282
   27   1HD   PRO   5          1HD       PRO   5   8.235  -0.070   0.875
   28   2HD   PRO   5          2HD       PRO   5   8.741   0.799  -0.560
   29    H    ALA   6           H        ALA   6   6.524  -1.502   1.219
   30    HA   ALA   6           HA       ALA   6   5.406  -3.934   1.743
   31   1HB   ALA   6          1HB       ALA   6   4.422  -2.105   3.686
   32   2HB   ALA   6          2HB       ALA   6   5.879  -3.123   3.783
   33   3HB   ALA   6          3HB       ALA   6   5.990  -1.469   3.133
   34    H    CYS   7           H        CYS   7   3.918  -1.080   0.356
   35    HA   CYS   7           HA       CYS   7   1.298  -1.465   1.149
   36   1HB   CYS   7          1HB       CYS   7   2.228  -0.398  -1.522
   37   2HB   CYS   7          2HB       CYS   7   0.680  -0.109  -0.752
   38    H    GLY   8           H        GLY   8   3.413  -3.371  -0.836
   39   1HA   GLY   8          1HA       GLY   8   3.105  -5.136  -2.202
   40   2HA   GLY   8          2HA       GLY   8   1.774  -5.532  -1.133
   41    H    ARG   9           H        ARG   9  -0.059  -5.973  -2.270
   42    HA   ARG   9           HA       ARG   9  -0.368  -4.846  -4.859
   43   1HB   ARG   9          1HB       ARG   9  -2.409  -6.253  -4.962
   44   2HB   ARG   9          2HB       ARG   9  -1.055  -7.189  -4.361
   45   1HG   ARG   9          1HG       ARG   9  -1.963  -7.415  -2.253
   46   2HG   ARG   9          2HG       ARG   9  -2.627  -5.793  -2.247
   47   1HD   ARG   9          1HD       ARG   9  -4.479  -6.509  -3.735
   48   2HD   ARG   9          2HD       ARG   9  -3.791  -8.115  -3.860
   49    HE   ARG   9           HE       ARG   9  -5.213  -6.989  -1.534
   50   1HH1  ARG   9          2HH2      ARG   9  -3.151  -9.605  -2.741
   51   2HH1  ARG   9          1HH2      ARG   9  -3.573 -10.695  -1.462
   52   1HH2  ARG   9          1HH1      ARG   9  -5.114  -9.980   0.228
   53    H    HIS  10           H        HIS  10  -0.827  -3.603  -1.815
   54    HA   HIS  10           HA       HIS  10  -3.371  -2.332  -2.411
   55   1HB   HIS  10          1HB       HIS  10  -1.825  -2.963   0.016
   56   2HB   HIS  10          2HB       HIS  10  -2.552  -1.368   0.032
   57    HD1  HIS  10           HD1      HIS  10  -3.703  -3.165   2.069
   58    HD2  HIS  10           HD2      HIS  10  -5.105  -3.186  -1.884
   59    HE1  HIS  10           HE1      HIS  10  -6.051  -4.158   2.149
   60    H    TYR  11           H        TYR  11  -1.472  -1.584  -4.251
   61    HA   TYR  11           HA       TYR  11   0.099   0.611  -3.467
   62   1HB   TYR  11          1HB       TYR  11  -0.247  -1.040  -5.659
   63   2HB   TYR  11          2HB       TYR  11  -1.149   0.354  -6.220
   64    HD1  TYR  11           HD1      TYR  11   2.085  -0.055  -4.342
   65    HD2  TYR  11           HD2      TYR  11   0.079   1.588  -7.745
   66    HE1  TYR  11           HE1      TYR  11   4.248   1.049  -5.093
   67    HE2  TYR  11           HE2      TYR  11   2.249   2.687  -8.485
   68    HH   TYR  11           HH       TYR  11   4.406   2.800  -8.164
   69   1HB   PBF  12          1HB       PBF  12  -3.727   3.094  -2.835
   70   2HB   PBF  12          2HB       PBF  12  -3.422   4.709  -2.260
   71    HD2  PBF  12           HD2      PBF  12  -5.495   5.798  -2.531
   72    HD1  PBF  12           HD1      PBF  12  -3.894   3.637  -5.885
   73    HE2  PBF  12           HE2      PBF  12  -7.452   6.387  -3.835
   74    HE1  PBF  12           HE1      PBF  12  -5.865   4.214  -7.200
   75    HI1  PBF  12           HI1      PBF  12  -7.514   2.920  -6.622
   76    HI2  PBF  12           HI2      PBF  12 -10.304   5.824  -8.163
   77    HK1  PBF  12           HK1      PBF  12  -8.663   1.169  -7.901
   78    HK2  PBF  12           HK2      PBF  12 -11.447   4.055  -9.398
   79    HCL  PBF  12           HCL      PBF  12 -10.633   1.729  -9.279
   80    HA   PBF  12           HA       PBF  12  -2.152   4.061  -4.868
   81   1HN   PBF  12          1HN       PBF  12  -0.366   2.637  -3.183
   82    H    CYS  13           H        CYS  13  -1.321   5.993  -5.323
   83    HA   CYS  13           HA       CYS  13  -0.412   7.779  -3.349
   84   1HB   CYS  13          1HB       CYS  13   1.452   5.922  -3.616
   85   2HB   CYS  13          2HB       CYS  13   1.873   6.852  -5.040
  Start of MODEL   12
    1   1H    GLU   1          1H        GLU   1  -0.540   8.958   4.027
    2    HA   GLU   1           HA       GLU   1  -0.655   8.036   1.549
    3   1HB   GLU   1          1HB       GLU   1   1.252   9.500   3.136
    4   2HB   GLU   1          2HB       GLU   1   2.146   8.393   2.114
    5   1HG   GLU   1          1HG       GLU   1   0.570   9.248   0.186
    6   2HG   GLU   1          2HG       GLU   1   0.205  10.573   1.274
    7    HE2  GLU   1           HE2      GLU   1   3.403  11.046   2.009
    8    H    CYS   2           H        CYS   2   1.020   6.655   0.276
    9    HA   CYS   2           HA       CYS   2   2.244   4.536   1.724
   10   1HB   CYS   2          1HB       CYS   2  -0.329   4.017   1.498
   11   2HB   CYS   2          2HB       CYS   2   0.107   3.577  -0.141
   12    H    CYS   3           H        CYS   3   4.086   5.362   0.553
   13    HA   CYS   3           HA       CYS   3   3.905   4.951  -2.343
   14   1HB   CYS   3          1HB       CYS   3   4.871   7.174  -0.803
   15   2HB   CYS   3          2HB       CYS   3   6.205   6.481  -1.704
   16    H    ASN   4           H        ASN   4   4.630   3.285   0.305
   17    HA   ASN   4           HA       ASN   4   7.325   2.557  -0.416
   18   1HB   ASN   4          1HB       ASN   4   5.800   2.588   2.011
   19   2HB   ASN   4          2HB       ASN   4   6.130   0.899   1.677
   20   1HD2  ASN   4          1HD2      ASN   4   7.982   3.850   0.966
   21   2HD2  ASN   4          2HD2      ASN   4   9.421   3.425   1.831
   22    HA   PRO   5           HA       PRO   5   6.030  -1.205  -2.266
   23   1HB   PRO   5          1HB       PRO   5   7.900  -3.041  -1.491
   24   2HB   PRO   5          2HB       PRO   5   8.181  -1.863  -2.757
   25   1HG   PRO   5          1HG       PRO   5   9.210  -1.886   0.014
   26   2HG   PRO   5          2HG       PRO   5   9.799  -0.983  -1.368
   27   1HD   PRO   5          1HD       PRO   5   8.229   0.035   0.806
   28   2HD   PRO   5          2HD       PRO   5   8.719   0.908  -0.632
   29    H    ALA   6           H        ALA   6   6.504  -1.379   1.164
   30    HA   ALA   6           HA       ALA   6   5.410  -3.819   1.705
   31   1HB   ALA   6          1HB       ALA   6   4.493  -2.417   3.791
   32   2HB   ALA   6          2HB       ALA   6   6.230  -2.740   3.571
   33   3HB   ALA   6          3HB       ALA   6   5.551  -1.166   3.095
   34    H    CYS   7           H        CYS   7   3.894  -0.987   0.305
   35    HA   CYS   7           HA       CYS   7   1.279  -1.392   1.108
   36   1HB   CYS   7          1HB       CYS   7   2.189  -0.326  -1.571
   37   2HB   CYS   7          2HB       CYS   7   0.643  -0.046  -0.793
   38    H    GLY   8           H        GLY   8   3.406  -3.284  -0.876
   39   1HA   GLY   8          1HA       GLY   8   3.111  -5.053  -2.241
   40   2HA   GLY   8          2HA       GLY   8   1.793  -5.464  -1.161
   41    H    ARG   9           H        ARG   9  -0.038  -5.938  -2.289
   42    HA   ARG   9           HA       ARG   9  -0.383  -4.813  -4.874
   43   1HB   ARG   9          1HB       ARG   9  -2.425  -6.242  -4.945
   44   2HB   ARG   9          2HB       ARG   9  -1.032  -7.161  -4.408
   45   1HG   ARG   9          1HG       ARG   9  -2.361  -7.793  -2.661
   46   2HG   ARG   9          2HG       ARG   9  -1.984  -6.217  -1.994
   47   1HD   ARG   9          1HD       ARG   9  -4.062  -5.312  -2.566
   48   2HD   ARG   9          2HD       ARG   9  -4.256  -6.349  -3.965
   49    HE   ARG   9           HE       ARG   9  -4.288  -7.777  -1.391
   50   1HH1  ARG   9          2HH2      ARG   9  -6.244  -6.158  -3.862
   51   2HH1  ARG   9          1HH2      ARG   9  -7.708  -6.964  -3.409
   52   1HH2  ARG   9          1HH1      ARG   9  -7.671  -8.537  -1.601
   53    H    HIS  10           H        HIS  10  -0.841  -3.581  -1.826
   54    HA   HIS  10           HA       HIS  10  -3.411  -2.351  -2.404
   55   1HB   HIS  10          1HB       HIS  10  -2.102  -3.239  -0.047
   56   2HB   HIS  10          2HB       HIS  10  -2.225  -1.495   0.078
   57    HD1  HIS  10           HD1      HIS  10  -3.930  -3.933   1.564
   58    HD2  HIS  10           HD2      HIS  10  -5.250  -1.160  -1.294
   59    HE1  HIS  10           HE1      HIS  10  -6.461  -3.773   1.839
   60    H    TYR  11           H        TYR  11  -1.339  -1.639  -4.188
   61    HA   TYR  11           HA       TYR  11   0.129   0.598  -3.424
   62   1HB   TYR  11          1HB       TYR  11  -0.141  -1.050  -5.604
   63   2HB   TYR  11          2HB       TYR  11  -1.126   0.281  -6.177
   64    HD1  TYR  11           HD1      TYR  11   2.181  -1.003  -5.911
   65    HD2  TYR  11           HD2      TYR  11  -0.027   2.655  -6.134
   66    HE1  TYR  11           HE1      TYR  11   4.271   0.219  -6.686
   67    HE2  TYR  11           HE2      TYR  11   2.071   3.865  -6.909
   68    HH   TYR  11           HH       TYR  11   5.088   2.646  -6.554
   69   1HB   PBF  12          1HB       PBF  12  -3.712   3.056  -2.800
   70   2HB   PBF  12          2HB       PBF  12  -3.420   4.676  -2.237
   71    HD2  PBF  12           HD2      PBF  12  -6.146   3.718  -2.930
   72    HD1  PBF  12           HD1      PBF  12  -3.227   5.598  -5.466
   73    HE2  PBF  12           HE2      PBF  12  -7.884   4.225  -4.544
   74    HE1  PBF  12           HE1      PBF  12  -4.966   6.101  -7.099
   75    HI1  PBF  12           HI1      PBF  12  -6.214   7.720  -7.523
   76    HI2  PBF  12           HI2      PBF  12 -10.254   6.212  -7.560
   77    HK1  PBF  12           HK1      PBF  12  -7.047   9.908  -8.258
   78    HK2  PBF  12           HK2      PBF  12 -11.049   8.391  -8.323
   79    HCL  PBF  12           HCL      PBF  12  -9.458  10.244  -8.670
   80    HA   PBF  12           HA       PBF  12  -2.153   4.024  -4.845
   81   1HN   PBF  12          1HN       PBF  12  -0.349   2.625  -3.157
   82    H    CYS  13           H        CYS  13  -1.281   5.924  -5.334
   83    HA   CYS  13           HA       CYS  13  -0.403   7.746  -3.369
   84   1HB   CYS  13          1HB       CYS  13   1.468   5.899  -3.603
   85   2HB   CYS  13          2HB       CYS  13   1.886   6.799  -5.047
  Start of MODEL   13
    1   1H    GLU   1          1H        GLU   1  -1.032   7.314   3.844
    2    HA   GLU   1           HA       GLU   1  -0.314   8.134   1.177
    3   1HB   GLU   1          1HB       GLU   1   1.223   8.895   3.668
    4   2HB   GLU   1          2HB       GLU   1   2.096   8.603   2.177
    5   1HG   GLU   1          1HG       GLU   1  -0.050  10.228   1.365
    6   2HG   GLU   1          2HG       GLU   1   0.389  10.889   2.928
    7    HE2  GLU   1           HE2      GLU   1   2.770  12.691   1.449
    8    H    CYS   2           H        CYS   2   1.057   6.620   0.120
    9    HA   CYS   2           HA       CYS   2   2.330   4.568   1.622
   10   1HB   CYS   2          1HB       CYS   2  -0.222   3.973   1.416
   11   2HB   CYS   2          2HB       CYS   2   0.211   3.523  -0.221
   12    H    CYS   3           H        CYS   3   4.208   5.186   0.468
   13    HA   CYS   3           HA       CYS   3   4.025   4.792  -2.431
   14   1HB   CYS   3          1HB       CYS   3   4.947   7.062  -0.952
   15   2HB   CYS   3          2HB       CYS   3   6.315   6.351  -1.784
   16    H    ASN   4           H        ASN   4   4.736   3.181   0.250
   17    HA   ASN   4           HA       ASN   4   7.441   2.453  -0.432
   18   1HB   ASN   4          1HB       ASN   4   5.871   2.501   1.977
   19   2HB   ASN   4          2HB       ASN   4   6.262   0.819   1.676
   20   1HD2  ASN   4          1HD2      ASN   4   8.025   3.818   0.943
   21   2HD2  ASN   4          2HD2      ASN   4   9.465   3.455   1.835
   22    HA   PRO   5           HA       PRO   5   6.199  -1.375  -2.185
   23   1HB   PRO   5          1HB       PRO   5   7.987  -3.216  -1.247
   24   2HB   PRO   5          2HB       PRO   5   8.360  -2.088  -2.535
   25   1HG   PRO   5          1HG       PRO   5   9.236  -2.034   0.288
   26   2HG   PRO   5          2HG       PRO   5   9.917  -1.190  -1.089
   27   1HD   PRO   5          1HD       PRO   5   8.252  -0.068   0.960
   28   2HD   PRO   5          2HD       PRO   5   8.837   0.746  -0.478
   29    H    ALA   6           H        ALA   6   6.541  -1.501   1.274
   30    HA   ALA   6           HA       ALA   6   5.334  -3.884   1.809
   31   1HB   ALA   6          1HB       ALA   6   5.882  -2.986   3.804
   32   2HB   ALA   6          2HB       ALA   6   5.816  -1.329   3.157
   33   3HB   ALA   6          3HB       ALA   6   4.328  -2.120   3.731
   34    H    CYS   7           H        CYS   7   3.969  -1.014   0.326
   35    HA   CYS   7           HA       CYS   7   1.318  -1.305   1.028
   36   1HB   CYS   7          1HB       CYS   7   2.377  -0.349  -1.638
   37   2HB   CYS   7          2HB       CYS   7   0.804  -0.002  -0.946
   38    H    GLY   8           H        GLY   8   3.437  -3.321  -0.851
   39   1HA   GLY   8          1HA       GLY   8   3.112  -5.099  -2.199
   40   2HA   GLY   8          2HA       GLY   8   1.783  -5.462  -1.116
   41    H    ARG   9           H        ARG   9  -0.036  -5.947  -2.261
   42    HA   ARG   9           HA       ARG   9  -0.358  -4.843  -4.858
   43   1HB   ARG   9          1HB       ARG   9  -2.221  -6.357  -5.065
   44   2HB   ARG   9          2HB       ARG   9  -1.018  -7.218  -4.126
   45   1HG   ARG   9          1HG       ARG   9  -2.287  -6.152  -2.044
   46   2HG   ARG   9          2HG       ARG   9  -3.603  -5.954  -3.183
   47   1HD   ARG   9          1HD       ARG   9  -4.001  -8.230  -3.341
   48   2HD   ARG   9          2HD       ARG   9  -2.304  -8.648  -3.204
   49    HE   ARG   9           HE       ARG   9  -2.534  -8.779  -0.871
   50   1HH1  ARG   9          2HH2      ARG   9  -5.363  -7.129  -2.226
   51   2HH1  ARG   9          1HH2      ARG   9  -6.237  -7.136  -0.731
   52   1HH2  ARG   9          1HH1      ARG   9  -5.233  -8.116   1.212
   53    H    HIS  10           H        HIS  10  -0.841  -3.597  -1.812
   54    HA   HIS  10           HA       HIS  10  -3.389  -2.343  -2.430
   55   1HB   HIS  10          1HB       HIS  10  -1.974  -1.698   0.093
   56   2HB   HIS  10          2HB       HIS  10  -3.670  -2.025  -0.200
   57    HD1  HIS  10           HD1      HIS  10  -0.400  -3.751   0.549
   58    HD2  HIS  10           HD2      HIS  10  -4.449  -4.727   0.047
   59    HE1  HIS  10           HE1      HIS  10  -0.662  -6.156   1.360
   60    H    TYR  11           H        TYR  11  -1.480  -1.581  -4.253
   61    HA   TYR  11           HA       TYR  11   0.072   0.622  -3.457
   62   1HB   TYR  11          1HB       TYR  11  -0.241  -1.027  -5.650
   63   2HB   TYR  11          2HB       TYR  11  -1.160   0.353  -6.217
   64    HD1  TYR  11           HD1      TYR  11   1.881  -1.106  -6.565
   65    HD2  TYR  11           HD2      TYR  11   0.246   2.701  -5.497
   66    HE1  TYR  11           HE1      TYR  11   4.032   0.032  -7.300
   67    HE2  TYR  11           HE2      TYR  11   2.403   3.826  -6.235
   68    HH   TYR  11           HH       TYR  11   4.239   3.402  -7.709
   69   1HB   PBF  12          1HB       PBF  12  -3.772   3.082  -2.842
   70   2HB   PBF  12          2HB       PBF  12  -3.483   4.700  -2.267
   71    HD2  PBF  12           HD2      PBF  12  -3.552   6.488  -4.527
   72    HD1  PBF  12           HD1      PBF  12  -5.921   2.956  -3.902
   73    HE2  PBF  12           HE2      PBF  12  -5.415   7.543  -5.668
   74    HE1  PBF  12           HE1      PBF  12  -7.802   4.013  -5.036
   75    HI1  PBF  12           HI1      PBF  12  -8.804   6.646  -3.429
   76    HI2  PBF  12           HI2      PBF  12  -9.154   8.869  -7.107
   77    HK1  PBF  12           HK1      PBF  12 -10.126   8.368  -2.287
   78    HK2  PBF  12           HK2      PBF  12 -10.438  10.583  -5.936
   79    HCL  PBF  12           HCL      PBF  12 -10.935  10.341  -3.531
   80    HA   PBF  12           HA       PBF  12  -2.188   4.062  -4.864
   81   1HN   PBF  12          1HN       PBF  12  -0.408   2.643  -3.168
   82    H    CYS  13           H        CYS  13  -1.153   5.866  -5.366
   83    HA   CYS  13           HA       CYS  13  -0.291   7.667  -3.324
   84   1HB   CYS  13          1HB       CYS  13   1.555   5.824  -3.714
   85   2HB   CYS  13          2HB       CYS  13   1.917   6.778  -5.139
  Start of MODEL   14
    1   1H    GLU   1          1H        GLU   1  -1.369   9.037   3.084
    2    HA   GLU   1           HA       GLU   1  -0.226   8.308   1.106
    3   1HB   GLU   1          1HB       GLU   1   1.412   8.972   3.570
    4   2HB   GLU   1          2HB       GLU   1   2.199   8.730   2.022
    5   1HG   GLU   1          1HG       GLU   1  -0.058  10.440   1.545
    6   2HG   GLU   1          2HG       GLU   1   0.751  11.057   2.972
    7    HE2  GLU   1           HE2      GLU   1   0.867  11.246  -0.308
    8    H    CYS   2           H        CYS   2   1.096   6.752   0.038
    9    HA   CYS   2           HA       CYS   2   2.302   4.653   1.530
   10   1HB   CYS   2          1HB       CYS   2  -0.277   4.156   1.319
   11   2HB   CYS   2          2HB       CYS   2   0.153   3.675  -0.311
   12    H    CYS   3           H        CYS   3   4.145   5.455   0.335
   13    HA   CYS   3           HA       CYS   3   3.958   4.975  -2.549
   14   1HB   CYS   3          1HB       CYS   3   4.949   7.221  -1.057
   15   2HB   CYS   3          2HB       CYS   3   6.272   6.498  -1.951
   16    H    ASN   4           H        ASN   4   4.673   3.361   0.134
   17    HA   ASN   4           HA       ASN   4   7.361   2.594  -0.575
   18   1HB   ASN   4          1HB       ASN   4   5.842   2.692   1.853
   19   2HB   ASN   4          2HB       ASN   4   6.147   0.993   1.554
   20   1HD2  ASN   4          1HD2      ASN   4   7.325   1.557   3.652
   21   2HD2  ASN   4          2HD2      ASN   4   9.008   1.946   3.524
   22    HA   PRO   5           HA       PRO   5   6.030  -1.192  -2.350
   23   1HB   PRO   5          1HB       PRO   5   7.894  -3.023  -1.550
   24   2HB   PRO   5          2HB       PRO   5   8.175  -1.871  -2.840
   25   1HG   PRO   5          1HG       PRO   5   9.220  -1.848  -0.075
   26   2HG   PRO   5          2HG       PRO   5   9.805  -0.975  -1.477
   27   1HD   PRO   5          1HD       PRO   5   8.254   0.094   0.686
   28   2HD   PRO   5          2HD       PRO   5   8.741   0.937  -0.772
   29    H    ALA   6           H        ALA   6   6.511  -1.291   1.080
   30    HA   ALA   6           HA       ALA   6   5.412  -3.717   1.676
   31   1HB   ALA   6          1HB       ALA   6   5.509  -1.026   3.019
   32   2HB   ALA   6          2HB       ALA   6   4.534  -2.322   3.753
   33   3HB   ALA   6          3HB       ALA   6   6.279  -2.560   3.491
   34    H    CYS   7           H        CYS   7   3.904  -0.913   0.216
   35    HA   CYS   7           HA       CYS   7   1.289  -1.294   1.039
   36   1HB   CYS   7          1HB       CYS   7   2.190  -0.275  -1.660
   37   2HB   CYS   7          2HB       CYS   7   0.651   0.026  -0.877
   38    H    GLY   8           H        GLY   8   3.405  -3.232  -0.906
   39   1HA   GLY   8          1HA       GLY   8   3.101  -5.016  -2.249
   40   2HA   GLY   8          2HA       GLY   8   1.790  -5.409  -1.154
   41    H    ARG   9           H        ARG   9  -0.035  -5.918  -2.278
   42    HA   ARG   9           HA       ARG   9  -0.402  -4.816  -4.870
   43   1HB   ARG   9          1HB       ARG   9  -2.360  -6.299  -4.981
   44   2HB   ARG   9          2HB       ARG   9  -1.017  -7.184  -4.286
   45   1HG   ARG   9          1HG       ARG   9  -2.718  -7.731  -2.779
   46   2HG   ARG   9          2HG       ARG   9  -2.002  -6.350  -1.971
   47   1HD   ARG   9          1HD       ARG   9  -3.900  -5.106  -2.202
   48   2HD   ARG   9          2HD       ARG   9  -4.034  -5.487  -3.907
   49    HE   ARG   9           HE       ARG   9  -5.370  -6.872  -1.696
   50   1HH1  ARG   9          2HH2      ARG   9  -4.311  -7.152  -5.065
   51   2HH1  ARG   9          1HH2      ARG   9  -5.454  -8.395  -5.451
   52   1HH2  ARG   9          1HH1      ARG   9  -6.953  -9.179  -3.754
   53    H    HIS  10           H        HIS  10  -0.858  -3.565  -1.829
   54    HA   HIS  10           HA       HIS  10  -3.441  -2.363  -2.406
   55   1HB   HIS  10          1HB       HIS  10  -2.257  -3.307  -0.074
   56   2HB   HIS  10          2HB       HIS  10  -2.109  -1.568   0.076
   57    HD1  HIS  10           HD1      HIS  10  -4.811  -0.724  -1.269
   58    HD2  HIS  10           HD2      HIS  10  -4.402  -3.766   1.590
   59    HE1  HIS  10           HE1      HIS  10  -7.103  -0.995  -0.181
   60    H    TYR  11           H        TYR  11  -1.243  -1.691  -4.144
   61    HA   TYR  11           HA       TYR  11   0.168   0.566  -3.430
   62   1HB   TYR  11          1HB       TYR  11  -0.099  -1.077  -5.598
   63   2HB   TYR  11          2HB       TYR  11  -1.134   0.219  -6.164
   64    HD1  TYR  11           HD1      TYR  11   2.174  -0.994  -6.092
   65    HD2  TYR  11           HD2      TYR  11  -0.064   2.652  -6.021
   66    HE1  TYR  11           HE1      TYR  11   4.212   0.281  -6.918
   67    HE2  TYR  11           HE2      TYR  11   1.982   3.915  -6.848
   68    HH   TYR  11           HH       TYR  11   5.057   2.215  -7.378
   69   1HB   PBF  12          1HB       PBF  12  -3.651   3.040  -2.750
   70   2HB   PBF  12          2HB       PBF  12  -3.351   4.667  -2.210
   71    HD2  PBF  12           HD2      PBF  12  -5.934   3.086  -3.400
   72    HD1  PBF  12           HD1      PBF  12  -3.351   6.173  -4.908
   73    HE2  PBF  12           HE2      PBF  12  -7.597   3.650  -5.074
   74    HE1  PBF  12           HE1      PBF  12  -5.011   6.738  -6.602
   75    HI1  PBF  12           HI1      PBF  12  -7.687   8.230  -7.414
   76    HI2  PBF  12           HI2      PBF  12 -10.023   4.704  -6.574
   77    HK1  PBF  12           HK1      PBF  12  -9.728   9.586  -7.288
   78    HK2  PBF  12           HK2      PBF  12 -12.041   6.075  -6.488
   79    HCL  PBF  12           HCL      PBF  12 -11.906   8.513  -6.838
   80    HA   PBF  12           HA       PBF  12  -2.124   3.995  -4.829
   81   1HN   PBF  12          1HN       PBF  12  -0.299   2.596  -3.165
   82    H    CYS  13           H        CYS  13  -1.359   5.957  -5.297
   83    HA   CYS  13           HA       CYS  13  -0.418   7.760  -3.368
   84   1HB   CYS  13          1HB       CYS  13   1.458   5.943  -3.572
   85   2HB   CYS  13          2HB       CYS  13   1.843   6.766  -5.070
  Start of MODEL   15
    1   1H    GLU   1          1H        GLU   1  -1.328   7.043   3.740
    2    HA   GLU   1           HA       GLU   1  -0.474   8.012   1.477
    3   1HB   GLU   1          1HB       GLU   1   1.515   8.850   3.607
    4   2HB   GLU   1          2HB       GLU   1   2.047   8.553   1.964
    5   1HG   GLU   1          1HG       GLU   1  -0.338  10.181   1.845
    6   2HG   GLU   1          2HG       GLU   1   0.748  10.899   3.019
    7    HE2  GLU   1           HE2      GLU   1   1.401  12.544   1.699
    8    H    CYS   2           H        CYS   2   1.047   6.571   0.333
    9    HA   CYS   2           HA       CYS   2   2.306   4.488   1.803
   10   1HB   CYS   2          1HB       CYS   2  -0.252   3.918   1.590
   11   2HB   CYS   2          2HB       CYS   2   0.179   3.483  -0.052
   12    H    CYS   3           H        CYS   3   4.163   5.226   0.640
   13    HA   CYS   3           HA       CYS   3   3.979   4.835  -2.259
   14   1HB   CYS   3          1HB       CYS   3   4.935   7.067  -0.730
   15   2HB   CYS   3          2HB       CYS   3   6.278   6.369  -1.614
   16    H    ASN   4           H        ASN   4   4.689   3.167   0.384
   17    HA   ASN   4           HA       ASN   4   7.391   2.444  -0.315
   18   1HB   ASN   4          1HB       ASN   4   5.833   2.456   2.097
   19   2HB   ASN   4          2HB       ASN   4   6.192   0.774   1.760
   20   1HD2  ASN   4          1HD2      ASN   4   8.020   3.739   1.056
   21   2HD2  ASN   4          2HD2      ASN   4   9.451   3.337   1.945
   22    HA   PRO   5           HA       PRO   5   6.126  -1.325  -2.173
   23   1HB   PRO   5          1HB       PRO   5   7.956  -3.174  -1.339
   24   2HB   PRO   5          2HB       PRO   5   8.284  -2.004  -2.601
   25   1HG   PRO   5          1HG       PRO   5   9.234  -2.026   0.198
   26   2HG   PRO   5          2HG       PRO   5   9.869  -1.133  -1.170
   27   1HD   PRO   5          1HD       PRO   5   8.248  -0.093   0.956
   28   2HD   PRO   5          2HD       PRO   5   8.786   0.771  -0.471
   29    H    ALA   6           H        ALA   6   6.526  -1.517   1.271
   30    HA   ALA   6           HA       ALA   6   5.376  -3.939   1.774
   31   1HB   ALA   6          1HB       ALA   6   4.587  -1.606   3.479
   32   2HB   ALA   6          2HB       ALA   6   5.259  -3.186   3.947
   33   3HB   ALA   6          3HB       ALA   6   6.325  -1.928   3.276
   34    H    CYS   7           H        CYS   7   3.940  -1.068   0.367
   35    HA   CYS   7           HA       CYS   7   1.303  -1.431   1.119
   36   1HB   CYS   7          1HB       CYS   7   2.279  -0.361  -1.534
   37   2HB   CYS   7          2HB       CYS   7   0.728  -0.056  -0.778
   38    H    GLY   8           H        GLY   8   3.432  -3.347  -0.840
   39   1HA   GLY   8          1HA       GLY   8   3.128  -5.090  -2.237
   40   2HA   GLY   8          2HA       GLY   8   1.797  -5.497  -1.172
   41    H    ARG   9           H        ARG   9  -0.017  -5.954  -2.336
   42    HA   ARG   9           HA       ARG   9  -0.333  -4.778  -4.902
   43   1HB   ARG   9          1HB       ARG   9  -2.318  -6.229  -5.073
   44   2HB   ARG   9          2HB       ARG   9  -0.982  -7.151  -4.412
   45   1HG   ARG   9          1HG       ARG   9  -2.656  -7.743  -2.905
   46   2HG   ARG   9          2HG       ARG   9  -1.974  -6.363  -2.068
   47   1HD   ARG   9          1HD       ARG   9  -3.928  -5.212  -2.232
   48   2HD   ARG   9          2HD       ARG   9  -3.974  -5.434  -3.970
   49    HE   ARG   9           HE       ARG   9  -5.311  -7.115  -1.947
   50   1HH1  ARG   9          2HH2      ARG   9  -4.324  -6.807  -5.336
   51   2HH1  ARG   9          1HH2      ARG   9  -5.468  -7.977  -5.905
   52   1HH2  ARG   9          1HH1      ARG   9  -6.925  -9.054  -4.336
   53    H    HIS  10           H        HIS  10  -0.822  -3.607  -1.835
   54    HA   HIS  10           HA       HIS  10  -3.383  -2.362  -2.416
   55   1HB   HIS  10          1HB       HIS  10  -2.298  -3.407  -0.104
   56   2HB   HIS  10          2HB       HIS  10  -2.037  -1.687   0.110
   57    HD1  HIS  10           HD1      HIS  10  -3.946  -0.474   1.162
   58    HD2  HIS  10           HD2      HIS  10  -5.202  -3.924  -0.867
   59    HE1  HIS  10           HE1      HIS  10  -6.457  -0.672   1.573
   60    H    TYR  11           H        TYR  11  -1.492  -1.544  -4.231
   61    HA   TYR  11           HA       TYR  11   0.043   0.658  -3.390
   62   1HB   TYR  11          1HB       TYR  11  -0.260  -0.953  -5.617
   63   2HB   TYR  11          2HB       TYR  11  -1.184   0.435  -6.156
   64    HD1  TYR  11           HD1      TYR  11   2.088  -0.971  -5.797
   65    HD2  TYR  11           HD2      TYR  11  -0.014   2.741  -6.118
   66    HE1  TYR  11           HE1      TYR  11   4.235   0.191  -6.507
   67    HE2  TYR  11           HE2      TYR  11   2.140   3.891  -6.827
   68    HH   TYR  11           HH       TYR  11   5.202   2.245  -6.657
   69   1HB   PBF  12          1HB       PBF  12  -3.782   3.105  -2.700
   70   2HB   PBF  12          2HB       PBF  12  -3.490   4.732  -2.155
   71    HD2  PBF  12           HD2      PBF  12  -5.811   2.819  -3.850
   72    HD1  PBF  12           HD1      PBF  12  -3.779   6.577  -4.330
   73    HE2  PBF  12           HE2      PBF  12  -7.422   3.467  -5.543
   74    HE1  PBF  12           HE1      PBF  12  -5.387   7.231  -6.041
   75    HI1  PBF  12           HI1      PBF  12  -8.932   5.713  -9.375
   76    HI2  PBF  12           HI2      PBF  12  -9.363   5.287  -5.106
   77    HK1  PBF  12           HK1      PBF  12 -11.325   5.243  -9.642
   78    HK2  PBF  12           HK2      PBF  12 -11.734   4.790  -5.406
   79    HCL  PBF  12           HCL      PBF  12 -12.725   4.770  -7.665
   80    HA   PBF  12           HA       PBF  12  -2.281   4.079  -4.788
   81   1HN   PBF  12          1HN       PBF  12  -0.428   2.695  -3.140
   82    H    CYS  13           H        CYS  13  -1.092   5.759  -5.379
   83    HA   CYS  13           HA       CYS  13  -0.307   7.694  -3.428
   84   1HB   CYS  13          1HB       CYS  13   1.534   5.738  -3.761
   85   2HB   CYS  13          2HB       CYS  13   2.016   6.825  -5.048
  Start of MODEL   16
    1   1H    GLU   1          1H        GLU   1  -1.048   8.522   3.518
    2    HA   GLU   1           HA       GLU   1  -0.009   8.299   0.919
    3   1HB   GLU   1          1HB       GLU   1   1.230   8.845   3.639
    4   2HB   GLU   1          2HB       GLU   1   2.212   8.748   2.191
    5   1HG   GLU   1          1HG       GLU   1   1.512  10.788   1.434
    6   2HG   GLU   1          2HG       GLU   1  -0.167  10.455   1.812
    7    HE2  GLU   1           HE2      GLU   1  -0.743  10.699   4.009
    8    H    CYS   2           H        CYS   2   1.117   6.642  -0.074
    9    HA   CYS   2           HA       CYS   2   2.377   4.618   1.477
   10   1HB   CYS   2          1HB       CYS   2  -0.202   4.087   1.334
   11   2HB   CYS   2          2HB       CYS   2   0.207   3.538  -0.279
   12    H    CYS   3           H        CYS   3   4.186   5.390   0.211
   13    HA   CYS   3           HA       CYS   3   3.939   4.816  -2.651
   14   1HB   CYS   3          1HB       CYS   3   4.986   7.090  -1.237
   15   2HB   CYS   3          2HB       CYS   3   6.277   6.333  -2.150
   16    H    ASN   4           H        ASN   4   4.687   3.253   0.045
   17    HA   ASN   4           HA       ASN   4   7.359   2.453  -0.686
   18   1HB   ASN   4          1HB       ASN   4   5.888   2.620   1.761
   19   2HB   ASN   4          2HB       ASN   4   6.152   0.908   1.493
   20   1HD2  ASN   4          1HD2      ASN   4   8.074   3.789   0.671
   21   2HD2  ASN   4          2HD2      ASN   4   9.520   3.338   1.512
   22    HA   PRO   5           HA       PRO   5   5.968  -1.344  -2.387
   23   1HB   PRO   5          1HB       PRO   5   7.867  -3.159  -1.634
   24   2HB   PRO   5          2HB       PRO   5   8.096  -2.021  -2.947
   25   1HG   PRO   5          1HG       PRO   5   9.240  -1.962  -0.222
   26   2HG   PRO   5          2HG       PRO   5   9.771  -1.103  -1.655
   27   1HD   PRO   5          1HD       PRO   5   8.295  -0.015   0.551
   28   2HD   PRO   5          2HD       PRO   5   8.725   0.813  -0.933
   29    H    ALA   6           H        ALA   6   6.539  -1.367   1.024
   30    HA   ALA   6           HA       ALA   6   5.482  -3.803   1.689
   31   1HB   ALA   6          1HB       ALA   6   5.468  -1.084   3.026
   32   2HB   ALA   6          2HB       ALA   6   4.754  -2.511   3.814
   33   3HB   ALA   6          3HB       ALA   6   6.482  -2.501   3.389
   34    H    CYS   7           H        CYS   7   3.922  -1.042   0.218
   35    HA   CYS   7           HA       CYS   7   1.331  -1.445   1.147
   36   1HB   CYS   7          1HB       CYS   7   2.101  -0.381  -1.573
   37   2HB   CYS   7          2HB       CYS   7   0.620  -0.077  -0.688
   38    H    GLY   8           H        GLY   8   3.410  -3.360  -0.830
   39   1HA   GLY   8          1HA       GLY   8   3.097  -5.142  -2.173
   40   2HA   GLY   8          2HA       GLY   8   1.765  -5.520  -1.099
   41    H    ARG   9           H        ARG   9  -0.067  -5.975  -2.232
   42    HA   ARG   9           HA       ARG   9  -0.375  -4.880  -4.834
   43   1HB   ARG   9          1HB       ARG   9  -2.405  -6.291  -4.931
   44   2HB   ARG   9          2HB       ARG   9  -1.064  -7.218  -4.290
   45   1HG   ARG   9          1HG       ARG   9  -2.059  -6.227  -1.951
   46   2HG   ARG   9          2HG       ARG   9  -3.534  -6.235  -2.899
   47   1HD   ARG   9          1HD       ARG   9  -1.851  -8.713  -3.075
   48   2HD   ARG   9          2HD       ARG   9  -2.619  -8.417  -1.528
   49    HE   ARG   9           HE       ARG   9  -4.745  -8.738  -2.517
   50   1HH1  ARG   9          2HH2      ARG   9  -2.239  -8.638  -5.019
   51   2HH1  ARG   9          1HH2      ARG   9  -3.289  -9.217  -6.269
   52   1HH2  ARG   9          1HH1      ARG   9  -5.574  -9.718  -5.744
   53    H    HIS  10           H        HIS  10  -0.826  -3.592  -1.811
   54    HA   HIS  10           HA       HIS  10  -3.372  -2.328  -2.420
   55   1HB   HIS  10          1HB       HIS  10  -1.829  -2.938   0.011
   56   2HB   HIS  10          2HB       HIS  10  -2.528  -1.331   0.009
   57    HD1  HIS  10           HD1      HIS  10  -5.222  -1.956  -1.458
   58    HD2  HIS  10           HD2      HIS  10  -3.600  -4.256   1.652
   59    HE1  HIS  10           HE1      HIS  10  -7.177  -3.212  -0.403
   60    H    TYR  11           H        TYR  11  -1.487  -1.605  -4.278
   61    HA   TYR  11           HA       TYR  11   0.112   0.579  -3.551
   62   1HB   TYR  11          1HB       TYR  11  -0.294  -1.066  -5.723
   63   2HB   TYR  11          2HB       TYR  11  -1.235   0.311  -6.261
   64    HD1  TYR  11           HD1      TYR  11   2.069  -1.074  -5.905
   65    HD2  TYR  11           HD2      TYR  11  -0.081   2.586  -6.435
   66    HE1  TYR  11           HE1      TYR  11   4.188   0.058  -6.738
   67    HE2  TYR  11           HE2      TYR  11   2.044   3.706  -7.266
   68    HH   TYR  11           HH       TYR  11   4.187   2.877  -8.403
   69   1HB   PBF  12          1HB       PBF  12  -3.668   3.104  -2.797
   70   2HB   PBF  12          2HB       PBF  12  -3.335   4.716  -2.232
   71    HD2  PBF  12           HD2      PBF  12  -4.302   6.690  -3.292
   72    HD1  PBF  12           HD1      PBF  12  -5.004   2.803  -4.990
   73    HE2  PBF  12           HE2      PBF  12  -6.296   7.534  -4.384
   74    HE1  PBF  12           HE1      PBF  12  -7.017   3.641  -6.081
   75    HI1  PBF  12           HI1      PBF  12  -8.645   8.082  -7.719
   76    HI2  PBF  12           HI2      PBF  12  -9.148   7.216  -3.525
   77    HK1  PBF  12           HK1      PBF  12  -9.736  10.253  -7.379
   78    HK2  PBF  12           HK2      PBF  12 -10.260   9.369  -3.225
   79    HCL  PBF  12           HCL      PBF  12 -10.554  10.895  -5.141
   80    HA   PBF  12           HA       PBF  12  -2.131   4.063  -4.867
   81   1HN   PBF  12          1HN       PBF  12  -0.327   2.603  -3.232
   82    H    CYS  13           H        CYS  13  -1.409   6.066  -5.271
   83    HA   CYS  13           HA       CYS  13  -0.364   7.770  -3.302
   84   1HB   CYS  13          1HB       CYS  13   1.486   5.980  -3.633
   85   2HB   CYS  13          2HB       CYS  13   1.787   6.788  -5.159
  Start of MODEL   17
    1   1H    GLU   1          1H        GLU   1  -2.097   8.110   2.336
    2    HA   GLU   1           HA       GLU   1  -0.298   7.936   1.080
    3   1HB   GLU   1          1HB       GLU   1   0.811   8.533   3.843
    4   2HB   GLU   1          2HB       GLU   1   1.851   8.520   2.433
    5   1HG   GLU   1          1HG       GLU   1  -0.338  10.055   1.587
    6   2HG   GLU   1          2HG       GLU   1  -0.153  10.525   3.265
    7    HE2  GLU   1           HE2      GLU   1   0.417  12.038   0.996
    8    H    CYS   2           H        CYS   2   0.956   6.381   0.082
    9    HA   CYS   2           HA       CYS   2   2.350   4.440   1.623
   10   1HB   CYS   2          1HB       CYS   2  -0.155   3.693   1.477
   11   2HB   CYS   2          2HB       CYS   2   0.259   3.250  -0.168
   12    H    CYS   3           H        CYS   3   4.201   5.054   0.447
   13    HA   CYS   3           HA       CYS   3   4.003   4.624  -2.446
   14   1HB   CYS   3          1HB       CYS   3   4.861   6.945  -1.009
   15   2HB   CYS   3          2HB       CYS   3   6.247   6.267  -1.840
   16    H    ASN   4           H        ASN   4   4.786   3.071   0.246
   17    HA   ASN   4           HA       ASN   4   7.510   2.426  -0.445
   18   1HB   ASN   4          1HB       ASN   4   5.921   2.414   1.970
   19   2HB   ASN   4          2HB       ASN   4   6.444   0.766   1.685
   20   1HD2  ASN   4          1HD2      ASN   4   7.391   1.844   3.859
   21   2HD2  ASN   4          2HD2      ASN   4   9.053   2.315   3.735
   22    HA   PRO   5           HA       PRO   5   6.416  -1.519  -2.050
   23   1HB   PRO   5          1HB       PRO   5   8.065  -3.345  -0.859
   24   2HB   PRO   5          2HB       PRO   5   8.585  -2.285  -2.153
   25   1HG   PRO   5          1HG       PRO   5   9.184  -2.114   0.736
   26   2HG   PRO   5          2HG       PRO   5  10.013  -1.347  -0.603
   27   1HD   PRO   5          1HD       PRO   5   8.181  -0.103   1.221
   28   2HD   PRO   5          2HD       PRO   5   8.921   0.633  -0.188
   29    H    ALA   6           H        ALA   6   6.539  -1.639   1.447
   30    HA   ALA   6           HA       ALA   6   5.172  -3.930   1.917
   31   1HB   ALA   6          1HB       ALA   6   4.140  -1.886   3.653
   32   2HB   ALA   6          2HB       ALA   6   5.398  -3.099   3.990
   33   3HB   ALA   6          3HB       ALA   6   5.846  -1.519   3.303
   34    H    CYS   7           H        CYS   7   4.019  -0.982   0.372
   35    HA   CYS   7           HA       CYS   7   1.337  -1.116   0.864
   36   1HB   CYS   7          1HB       CYS   7   2.651  -0.369  -1.757
   37   2HB   CYS   7          2HB       CYS   7   1.029   0.063  -1.252
   38    H    GLY   8           H        GLY   8   3.443  -3.305  -0.880
   39   1HA   GLY   8          1HA       GLY   8   3.070  -5.112  -2.181
   40   2HA   GLY   8          2HA       GLY   8   1.746  -5.411  -1.072
   41    H    ARG   9           H        ARG   9  -0.075  -5.925  -2.205
   42    HA   ARG   9           HA       ARG   9  -0.410  -4.871  -4.822
   43   1HB   ARG   9          1HB       ARG   9  -2.562  -6.232  -4.747
   44   2HB   ARG   9          2HB       ARG   9  -1.112  -7.164  -4.433
   45   1HG   ARG   9          1HG       ARG   9  -1.705  -7.603  -2.261
   46   2HG   ARG   9          2HG       ARG   9  -2.291  -5.975  -1.985
   47   1HD   ARG   9          1HD       ARG   9  -4.187  -6.942  -3.768
   48   2HD   ARG   9          2HD       ARG   9  -3.781  -8.394  -2.875
   49    HE   ARG   9           HE       ARG   9  -5.175  -6.041  -1.837
   50   1HH1  ARG   9          2HH2      ARG   9  -3.210  -8.849  -0.936
   51   2HH1  ARG   9          1HH2      ARG   9  -3.791  -8.888   0.695
   52   1HH2  ARG   9          1HH1      ARG   9  -5.397  -7.258   1.409
   53    H    HIS  10           H        HIS  10  -0.869  -3.566  -1.797
   54    HA   HIS  10           HA       HIS  10  -3.416  -2.315  -2.423
   55   1HB   HIS  10          1HB       HIS  10  -2.768  -3.352  -0.142
   56   2HB   HIS  10          2HB       HIS  10  -1.795  -1.913   0.089
   57    HD1  HIS  10           HD1      HIS  10  -4.978  -1.369  -1.765
   58    HD2  HIS  10           HD2      HIS  10  -3.638  -1.237   2.208
   59    HE1  HIS  10           HE1      HIS  10  -6.779  -0.136  -0.443
   60    H    TYR  11           H        TYR  11  -1.313  -1.670  -4.200
   61    HA   TYR  11           HA       TYR  11   0.160   0.578  -3.457
   62   1HB   TYR  11          1HB       TYR  11  -0.056  -1.134  -5.592
   63   2HB   TYR  11          2HB       TYR  11  -1.020   0.181  -6.234
   64    HD1  TYR  11           HD1      TYR  11   2.363  -0.787  -5.085
   65    HD2  TYR  11           HD2      TYR  11   0.000   2.232  -6.984
   66    HE1  TYR  11           HE1      TYR  11   4.478   0.403  -5.842
   67    HE2  TYR  11           HE2      TYR  11   2.124   3.412  -7.735
   68    HH   TYR  11           HH       TYR  11   4.959   3.015  -6.436
   69   1HB   PBF  12          1HB       PBF  12  -3.734   3.025  -3.039
   70   2HB   PBF  12          2HB       PBF  12  -3.482   4.648  -2.462
   71    HD2  PBF  12           HD2      PBF  12  -4.542   6.540  -3.487
   72    HD1  PBF  12           HD1      PBF  12  -4.705   2.733  -5.478
   73    HE2  PBF  12           HE2      PBF  12  -6.450   7.303  -4.776
   74    HE1  PBF  12           HE1      PBF  12  -6.631   3.488  -6.768
   75    HI1  PBF  12           HI1      PBF  12  -9.507   6.038  -8.857
   76    HI2  PBF  12           HI2      PBF  12  -6.850   8.413  -6.428
   77    HK1  PBF  12           HK1      PBF  12  -9.867   7.975 -10.318
   78    HK2  PBF  12           HK2      PBF  12  -7.254  10.332  -7.882
   79    HCL  PBF  12           HCL      PBF  12  -8.754  10.124  -9.830
   80    HA   PBF  12           HA       PBF  12  -2.034   3.998  -4.971
   81   1HN   PBF  12          1HN       PBF  12  -0.359   2.582  -3.169
   82    H    CYS  13           H        CYS  13  -1.248   5.972  -5.349
   83    HA   CYS  13           HA       CYS  13  -0.331   7.640  -3.227
   84   1HB   CYS  13          1HB       CYS  13   1.555   5.894  -3.853
   85   2HB   CYS  13          2HB       CYS  13   1.821   6.986  -5.198
  Start of MODEL   18
    1   1H    GLU   1          1H        GLU   1  -0.364   8.829   3.102
    2    HA   GLU   1           HA       GLU   1  -0.518   7.935   0.411
    3   1HB   GLU   1          1HB       GLU   1   1.719   8.878   0.189
    4   2HB   GLU   1          2HB       GLU   1   0.725   9.991   1.107
    5   1HG   GLU   1          1HG       GLU   1   2.184   7.964   2.744
    6   2HG   GLU   1          2HG       GLU   1   3.208   9.114   1.907
    7    HE2  GLU   1           HE2      GLU   1   3.190  11.150   2.621
    8    H    CYS   2           H        CYS   2   1.024   6.373  -0.580
    9    HA   CYS   2           HA       CYS   2   2.473   4.643   1.152
   10   1HB   CYS   2          1HB       CYS   2  -0.073   3.958   1.211
   11   2HB   CYS   2          2HB       CYS   2   0.298   3.226  -0.337
   12    H    CYS   3           H        CYS   3   4.255   5.073  -0.209
   13    HA   CYS   3           HA       CYS   3   3.867   4.349  -3.021
   14   1HB   CYS   3          1HB       CYS   3   5.118   6.620  -1.781
   15   2HB   CYS   3          2HB       CYS   3   6.321   5.722  -2.685
   16    H    ASN   4           H        ASN   4   4.995   3.290  -0.020
   17    HA   ASN   4           HA       ASN   4   7.452   2.174  -0.820
   18   1HB   ASN   4          1HB       ASN   4   5.982   2.494   1.601
   19   2HB   ASN   4          2HB       ASN   4   6.144   0.760   1.400
   20   1HD2  ASN   4          1HD2      ASN   4   7.368   1.512   3.482
   21   2HD2  ASN   4          2HD2      ASN   4   9.082   1.696   3.311
   22    HA   PRO   5           HA       PRO   5   5.949  -1.618  -2.431
   23   1HB   PRO   5          1HB       PRO   5   7.842  -3.442  -1.684
   24   2HB   PRO   5          2HB       PRO   5   8.054  -2.337  -3.027
   25   1HG   PRO   5          1HG       PRO   5   9.265  -2.233  -0.333
   26   2HG   PRO   5          2HG       PRO   5   9.772  -1.413  -1.797
   27   1HD   PRO   5          1HD       PRO   5   8.365  -0.256   0.419
   28   2HD   PRO   5          2HD       PRO   5   8.769   0.533  -1.093
   29    H    ALA   6           H        ALA   6   6.543  -1.516   0.962
   30    HA   ALA   6           HA       ALA   6   5.485  -3.943   1.707
   31   1HB   ALA   6          1HB       ALA   6   6.494  -1.735   2.964
   32   2HB   ALA   6          2HB       ALA   6   4.771  -1.603   3.389
   33   3HB   ALA   6          3HB       ALA   6   5.679  -3.077   3.803
   34    H    CYS   7           H        CYS   7   3.952  -1.228   0.159
   35    HA   CYS   7           HA       CYS   7   1.360  -1.622   1.177
   36   1HB   CYS   7          1HB       CYS   7   2.004  -0.452  -1.524
   37   2HB   CYS   7          2HB       CYS   7   0.630  -0.115  -0.489
   38    H    GLY   8           H        GLY   8   3.406  -3.523  -0.785
   39   1HA   GLY   8          1HA       GLY   8   3.088  -5.231  -2.224
   40   2HA   GLY   8          2HA       GLY   8   1.728  -5.619  -1.189
   41    H    ARG   9           H        ARG   9  -0.064  -6.032  -2.404
   42    HA   ARG   9           HA       ARG   9  -0.309  -4.801  -4.952
   43   1HB   ARG   9          1HB       ARG   9  -2.362  -6.194  -5.149
   44   2HB   ARG   9          2HB       ARG   9  -1.009  -7.156  -4.590
   45   1HG   ARG   9          1HG       ARG   9  -2.497  -7.829  -2.974
   46   2HG   ARG   9          2HG       ARG   9  -1.986  -6.355  -2.176
   47   1HD   ARG   9          1HD       ARG   9  -3.903  -5.119  -3.108
   48   2HD   ARG   9          2HD       ARG   9  -4.369  -6.498  -4.085
   49    HE   ARG   9           HE       ARG   9  -4.215  -7.064  -1.201
   50   1HH1  ARG   9          2HH2      ARG   9  -6.301  -6.017  -3.867
   51   2HH1  ARG   9          1HH2      ARG   9  -7.768  -6.446  -3.052
   52   1HH2  ARG   9          1HH1      ARG   9  -7.655  -7.393  -0.853
   53    H    HIS  10           H        HIS  10  -0.873  -3.716  -1.851
   54    HA   HIS  10           HA       HIS  10  -3.383  -2.394  -2.484
   55   1HB   HIS  10          1HB       HIS  10  -2.343  -3.515  -0.155
   56   2HB   HIS  10          2HB       HIS  10  -2.179  -1.790   0.109
   57    HD1  HIS  10           HD1      HIS  10  -5.054  -3.414  -1.800
   58    HD2  HIS  10           HD2      HIS  10  -4.319  -1.445   1.830
   59    HE1  HIS  10           HE1      HIS  10  -7.335  -3.011  -0.731
   60    H    TYR  11           H        TYR  11  -1.626  -1.459  -4.249
   61    HA   TYR  11           HA       TYR  11   0.070   0.589  -3.334
   62   1HB   TYR  11          1HB       TYR  11  -0.439  -0.806  -5.658
   63   2HB   TYR  11          2HB       TYR  11  -1.349   0.648  -6.018
   64    HD1  TYR  11           HD1      TYR  11  -0.198   2.026  -7.477
   65    HD2  TYR  11           HD2      TYR  11   1.987   0.005  -4.403
   66    HE1  TYR  11           HE1      TYR  11   1.942   3.171  -8.235
   67    HE2  TYR  11           HE2      TYR  11   4.119   1.157  -5.172
   68    HH   TYR  11           HH       TYR  11   4.795   3.090  -6.345
   69   1HB   PBF  12          1HB       PBF  12  -3.364   3.291  -2.113
   70   2HB   PBF  12          2HB       PBF  12  -2.917   4.925  -1.712
   71    HD2  PBF  12           HD2      PBF  12  -4.444   3.352  -4.814
   72    HD1  PBF  12           HD1      PBF  12  -4.746   6.431  -1.829
   73    HE2  PBF  12           HE2      PBF  12  -6.233   4.393  -6.079
   74    HE1  PBF  12           HE1      PBF  12  -6.536   7.492  -3.101
   75    HI1  PBF  12           HI1      PBF  12  -9.508   8.677  -5.815
   76    HI2  PBF  12           HI2      PBF  12  -5.285   8.134  -6.502
   77    HK1  PBF  12           HK1      PBF  12  -9.326  10.976  -6.650
   78    HK2  PBF  12           HK2      PBF  12  -5.130  10.437  -7.296
   79    HCL  PBF  12           HCL      PBF  12  -7.141  11.863  -7.380
   80    HA   PBF  12           HA       PBF  12  -2.311   4.136  -4.510
   81   1HN   PBF  12          1HN       PBF  12  -0.196   2.735  -3.237
   82    H    CYS  13           H        CYS  13  -1.480   5.949  -5.295
   83    HA   CYS  13           HA       CYS  13  -0.109   7.801  -3.641
   84   1HB   CYS  13          1HB       CYS  13   1.553   5.839  -4.425
   85   2HB   CYS  13          2HB       CYS  13   1.667   6.874  -5.835
  Start of MODEL   19
    1   1H    GLU   1          1H        GLU   1  -1.210   8.927   2.756
    2    HA   GLU   1           HA       GLU   1  -0.564   7.799   0.752
    3   1HB   GLU   1          1HB       GLU   1   1.655   8.771   0.488
    4   2HB   GLU   1          2HB       GLU   1   0.675   9.856   1.454
    5   1HG   GLU   1          1HG       GLU   1   2.244   7.799   2.971
    6   2HG   GLU   1          2HG       GLU   1   3.181   9.051   2.180
    7    HE2  GLU   1           HE2      GLU   1   2.476  11.408   2.981
    8    H    CYS   2           H        CYS   2   0.984   6.280  -0.305
    9    HA   CYS   2           HA       CYS   2   2.483   4.530   1.363
   10   1HB   CYS   2          1HB       CYS   2  -0.046   3.810   1.462
   11   2HB   CYS   2          2HB       CYS   2   0.288   3.130  -0.119
   12    H    CYS   3           H        CYS   3   4.250   4.955  -0.005
   13    HA   CYS   3           HA       CYS   3   3.819   4.305  -2.830
   14   1HB   CYS   3          1HB       CYS   3   5.055   6.571  -1.570
   15   2HB   CYS   3          2HB       CYS   3   6.262   5.703  -2.499
   16    H    ASN   4           H        ASN   4   5.002   3.199   0.131
   17    HA   ASN   4           HA       ASN   4   7.461   2.132  -0.726
   18   1HB   ASN   4          1HB       ASN   4   5.996   2.362   1.720
   19   2HB   ASN   4          2HB       ASN   4   6.229   0.642   1.478
   20   1HD2  ASN   4          1HD2      ASN   4   7.437   1.431   3.569
   21   2HD2  ASN   4          2HD2      ASN   4   9.141   1.679   3.386
   22    HA   PRO   5           HA       PRO   5   6.001  -1.665  -2.367
   23   1HB   PRO   5          1HB       PRO   5   7.870  -3.501  -1.592
   24   2HB   PRO   5          2HB       PRO   5   8.115  -2.387  -2.922
   25   1HG   PRO   5          1HG       PRO   5   9.267  -2.307  -0.200
   26   2HG   PRO   5          2HG       PRO   5   9.809  -1.479  -1.646
   27   1HD   PRO   5          1HD       PRO   5   8.357  -0.333   0.546
   28   2HD   PRO   5          2HD       PRO   5   8.798   0.465  -0.951
   29    H    ALA   6           H        ALA   6   6.574  -1.643   1.042
   30    HA   ALA   6           HA       ALA   6   5.462  -4.056   1.730
   31   1HB   ALA   6          1HB       ALA   6   5.320  -3.152   3.898
   32   2HB   ALA   6          2HB       ALA   6   6.604  -2.184   3.135
   33   3HB   ALA   6          3HB       ALA   6   4.962  -1.516   3.295
   34    H    CYS   7           H        CYS   7   3.981  -1.275   0.236
   35    HA   CYS   7           HA       CYS   7   1.379  -1.624   1.210
   36   1HB   CYS   7          1HB       CYS   7   2.105  -0.493  -1.490
   37   2HB   CYS   7          2HB       CYS   7   0.690  -0.145  -0.518
   38    H    GLY   8           H        GLY   8   3.401  -3.556  -0.776
   39   1HA   GLY   8          1HA       GLY   8   3.049  -5.276  -2.191
   40   2HA   GLY   8          2HA       GLY   8   1.694  -5.642  -1.141
   41    H    ARG   9           H        ARG   9  -0.119  -6.033  -2.331
   42    HA   ARG   9           HA       ARG   9  -0.370  -4.821  -4.888
   43   1HB   ARG   9          1HB       ARG   9  -2.421  -6.196  -5.076
   44   2HB   ARG   9          2HB       ARG   9  -1.100  -7.170  -4.462
   45   1HG   ARG   9          1HG       ARG   9  -2.405  -7.718  -2.691
   46   2HG   ARG   9          2HG       ARG   9  -2.281  -6.057  -2.145
   47   1HD   ARG   9          1HD       ARG   9  -4.531  -5.897  -2.446
   48   2HD   ARG   9          2HD       ARG   9  -4.225  -5.921  -4.172
   49    HE   ARG   9           HE       ARG   9  -4.242  -8.612  -3.091
   50   1HH1  ARG   9          2HH2      ARG   9  -6.389  -5.978  -4.094
   51   2HH1  ARG   9          1HH2      ARG   9  -7.718  -7.029  -4.448
   52   1HH2  ARG   9          1HH1      ARG   9  -7.466  -9.391  -4.124
   53    H    HIS  10           H        HIS  10  -0.840  -3.652  -1.824
   54    HA   HIS  10           HA       HIS  10  -3.365  -2.334  -2.405
   55   1HB   HIS  10          1HB       HIS  10  -2.033  -3.253  -0.035
   56   2HB   HIS  10          2HB       HIS  10  -2.277  -1.523   0.101
   57    HD1  HIS  10           HD1      HIS  10  -4.030  -2.117   2.031
   58    HD2  HIS  10           HD2      HIS  10  -5.100  -3.346  -1.835
   59    HE1  HIS  10           HE1      HIS  10  -6.522  -2.663   2.118
   60    H    TYR  11           H        TYR  11  -1.435  -1.569  -4.211
   61    HA   TYR  11           HA       TYR  11   0.149   0.592  -3.357
   62   1HB   TYR  11          1HB       TYR  11  -0.075  -1.000  -5.559
   63   2HB   TYR  11          2HB       TYR  11  -1.100   0.304  -6.125
   64    HD1  TYR  11           HD1      TYR  11  -0.171   2.378  -6.888
   65    HD2  TYR  11           HD2      TYR  11   2.344  -0.550  -5.043
   66    HE1  TYR  11           HE1      TYR  11   1.890   3.657  -7.651
   67    HE2  TYR  11           HE2      TYR  11   4.396   0.738  -5.812
   68    HH   TYR  11           HH       TYR  11   4.985   2.301  -7.567
   69   1HB   PBF  12          1HB       PBF  12  -3.561   3.183  -2.677
   70   2HB   PBF  12          2HB       PBF  12  -3.215   4.821  -2.202
   71    HD2  PBF  12           HD2      PBF  12  -4.282   6.723  -3.259
   72    HD1  PBF  12           HD1      PBF  12  -4.922   2.786  -4.863
   73    HE2  PBF  12           HE2      PBF  12  -6.321   7.495  -4.321
   74    HE1  PBF  12           HE1      PBF  12  -6.980   3.550  -5.923
   75    HI1  PBF  12           HI1      PBF  12 -10.224   4.360  -6.541
   76    HI2  PBF  12           HI2      PBF  12  -7.213   6.931  -8.248
   77    HK1  PBF  12           HK1      PBF  12 -11.068   3.887  -8.796
   78    HK2  PBF  12           HK2      PBF  12  -8.096   6.468 -10.477
   79    HCL  PBF  12           HCL      PBF  12 -10.016   4.946 -10.763
   80    HA   PBF  12           HA       PBF  12  -2.105   4.045  -4.845
   81   1HN   PBF  12          1HN       PBF  12  -0.235   2.671  -3.209
   82    H    CYS  13           H        CYS  13  -1.467   6.067  -5.338
   83    HA   CYS  13           HA       CYS  13  -0.145   7.709  -3.411
   84   1HB   CYS  13          1HB       CYS  13   1.523   5.948  -4.637
   85   2HB   CYS  13          2HB       CYS  13   1.591   7.287  -5.765
  Start of MODEL   20
    1   1H    GLU   1          1H        GLU   1  -0.552   8.987   4.218
    2    HA   GLU   1           HA       GLU   1  -0.676   8.107   1.780
    3   1HB   GLU   1          1HB       GLU   1   1.242   9.556   3.291
    4   2HB   GLU   1          2HB       GLU   1   2.167   8.377   2.382
    5   1HG   GLU   1          1HG       GLU   1   0.302   9.310   0.502
    6   2HG   GLU   1          2HG       GLU   1   0.697  10.750   1.419
    7    HE2  GLU   1           HE2      GLU   1   2.988  10.734  -1.164
    8    H    CYS   2           H        CYS   2   0.953   6.743   0.408
    9    HA   CYS   2           HA       CYS   2   2.146   4.535   1.745
   10   1HB   CYS   2          1HB       CYS   2  -0.446   4.096   1.540
   11   2HB   CYS   2          2HB       CYS   2  -0.043   3.705  -0.120
   12    H    CYS   3           H        CYS   3   3.984   5.378   0.572
   13    HA   CYS   3           HA       CYS   3   3.736   5.131  -2.336
   14   1HB   CYS   3          1HB       CYS   3   4.879   7.176  -0.665
   15   2HB   CYS   3          2HB       CYS   3   6.133   6.475  -1.669
   16    H    ASN   4           H        ASN   4   4.892   3.711   0.554
   17    HA   ASN   4           HA       ASN   4   7.345   2.735  -0.419
   18   1HB   ASN   4          1HB       ASN   4   5.916   2.745   2.052
   19   2HB   ASN   4          2HB       ASN   4   6.122   1.051   1.651
   20   1HD2  ASN   4          1HD2      ASN   4   7.401   1.376   3.716
   21   2HD2  ASN   4          2HD2      ASN   4   9.094   1.705   3.560
   22    HA   PRO   5           HA       PRO   5   5.869  -0.885  -2.407
   23   1HB   PRO   5          1HB       PRO   5   7.783  -2.762  -1.874
   24   2HB   PRO   5          2HB       PRO   5   7.975  -1.517  -3.092
   25   1HG   PRO   5          1HG       PRO   5   9.207  -1.692  -0.411
   26   2HG   PRO   5          2HG       PRO   5   9.695  -0.715  -1.781
   27   1HD   PRO   5          1HD       PRO   5   8.296   0.184   0.556
   28   2HD   PRO   5          2HD       PRO   5   8.682   1.134  -0.865
   29    H    ALA   6           H        ALA   6   6.539  -1.191   0.970
   30    HA   ALA   6           HA       ALA   6   5.544  -3.664   1.502
   31   1HB   ALA   6          1HB       ALA   6   6.320  -2.672   3.406
   32   2HB   ALA   6          2HB       ALA   6   5.750  -1.057   2.923
   33   3HB   ALA   6          3HB       ALA   6   4.609  -2.232   3.619
   34    H    CYS   7           H        CYS   7   3.859  -0.843   0.258
   35    HA   CYS   7           HA       CYS   7   1.303  -1.334   1.135
   36   1HB   CYS   7          1HB       CYS   7   2.100  -0.274  -1.583
   37   2HB   CYS   7          2HB       CYS   7   0.551  -0.060  -0.791
   38    H    GLY   8           H        GLY   8   3.391  -3.157  -0.983
   39   1HA   GLY   8          1HA       GLY   8   3.092  -4.988  -2.255
   40   2HA   GLY   8          2HA       GLY   8   1.797  -5.392  -1.146
   41    H    ARG   9           H        ARG   9  -0.061  -5.887  -2.219
   42    HA   ARG   9           HA       ARG   9  -0.456  -4.831  -4.826
   43   1HB   ARG   9          1HB       ARG   9  -2.503  -6.260  -4.814
   44   2HB   ARG   9          2HB       ARG   9  -1.095  -7.164  -4.293
   45   1HG   ARG   9          1HG       ARG   9  -1.952  -6.212  -1.871
   46   2HG   ARG   9          2HG       ARG   9  -3.486  -6.292  -2.714
   47   1HD   ARG   9          1HD       ARG   9  -2.140  -8.721  -3.360
   48   2HD   ARG   9          2HD       ARG   9  -1.866  -8.477  -1.646
   49    HE   ARG   9           HE       ARG   9  -4.138  -8.870  -1.251
   50   1HH1  ARG   9          2HH2      ARG   9  -3.699  -8.120  -4.686
   51   2HH1  ARG   9          1HH2      ARG   9  -5.339  -8.488  -5.104
   52   1HH2  ARG   9          1HH1      ARG   9  -6.851  -9.213  -3.392
   53    H    HIS  10           H        HIS  10  -0.842  -3.502  -1.817
   54    HA   HIS  10           HA       HIS  10  -3.432  -2.301  -2.364
   55   1HB   HIS  10          1HB       HIS  10  -1.851  -2.907   0.016
   56   2HB   HIS  10          2HB       HIS  10  -2.442  -1.258   0.027
   57    HD1  HIS  10           HD1      HIS  10  -3.466  -3.643   1.910
   58    HD2  HIS  10           HD2      HIS  10  -5.400  -2.162  -1.506
   59    HE1  HIS  10           HE1      HIS  10  -5.933  -4.238   2.171
   60    H    TYR  11           H        TYR  11  -1.096  -1.736  -4.081
   61    HA   TYR  11           HA       TYR  11   0.225   0.591  -3.439
   62   1HB   TYR  11          1HB       TYR  11   0.106  -1.185  -5.512
   63   2HB   TYR  11          2HB       TYR  11  -0.922   0.050  -6.211
   64    HD1  TYR  11           HD1      TYR  11   0.026   2.405  -6.504
   65    HD2  TYR  11           HD2      TYR  11   2.467  -0.976  -5.552
   66    HE1  TYR  11           HE1      TYR  11   2.088   3.662  -7.299
   67    HE2  TYR  11           HE2      TYR  11   4.522   0.292  -6.350
   68    HH   TYR  11           HH       TYR  11   4.739   3.390  -6.605
   69   1HB   PBF  12          1HB       PBF  12  -4.008   3.165  -4.100
   70   2HB   PBF  12          2HB       PBF  12  -3.590   3.588  -2.465
   71    HD2  PBF  12           HD2      PBF  12  -5.315   5.051  -1.803
   72    HD1  PBF  12           HD1      PBF  12  -3.328   5.828  -5.536
   73    HE2  PBF  12           HE2      PBF  12  -6.763   6.962  -2.169
   74    HE1  PBF  12           HE1      PBF  12  -4.788   7.742  -5.917
   75    HI1  PBF  12           HI1      PBF  12  -7.536   8.484  -7.051
   76    HI2  PBF  12           HI2      PBF  12  -9.384   8.466  -3.155
   77    HK1  PBF  12           HK1      PBF  12  -9.747   8.202  -8.077
   78    HK2  PBF  12           HK2      PBF  12 -11.567   8.152  -4.204
   79    HCL  PBF  12           HCL      PBF  12 -11.760   8.025  -6.660
   80    HA   PBF  12           HA       PBF  12  -1.993   3.943  -5.017
   81   1HN   PBF  12          1HN       PBF  12  -0.384   2.561  -3.133
   82    H    CYS  13           H        CYS  13  -1.175   5.905  -5.359
   83    HA   CYS  13           HA       CYS  13  -0.486   7.635  -3.212
   84   1HB   CYS  13          1HB       CYS  13   1.466   5.930  -3.472
   85   2HB   CYS  13          2HB       CYS  13   1.857   6.842  -4.916
  Start of MODEL   21
    1   1H    GLU   1          1H        GLU   1  -1.539   7.177   1.794
    2    HA   GLU   1           HA       GLU   1   0.398   8.432   0.449
    3   1HB   GLU   1          1HB       GLU   1   1.158   8.590   3.393
    4   2HB   GLU   1          2HB       GLU   1   2.077   9.189   2.027
    5   1HG   GLU   1          1HG       GLU   1   1.038  11.188   2.280
    6   2HG   GLU   1          2HG       GLU   1  -0.453  10.426   1.762
    7    HE2  GLU   1           HE2      GLU   1   1.103  10.363   5.200
    8    H    CYS   2           H        CYS   2   1.232   6.598  -0.443
    9    HA   CYS   2           HA       CYS   2   2.506   4.693   1.241
   10   1HB   CYS   2          1HB       CYS   2  -0.070   4.137   1.135
   11   2HB   CYS   2          2HB       CYS   2   0.344   3.482  -0.437
   12    H    CYS   3           H        CYS   3   4.309   5.396  -0.075
   13    HA   CYS   3           HA       CYS   3   4.062   4.660  -2.898
   14   1HB   CYS   3          1HB       CYS   3   5.160   6.974  -1.589
   15   2HB   CYS   3          2HB       CYS   3   6.429   6.149  -2.471
   16    H    ASN   4           H        ASN   4   4.755   3.189  -0.149
   17    HA   ASN   4           HA       ASN   4   7.422   2.316  -0.813
   18   1HB   ASN   4          1HB       ASN   4   5.935   2.607   1.605
   19   2HB   ASN   4          2HB       ASN   4   6.139   0.878   1.402
   20   1HD2  ASN   4          1HD2      ASN   4   8.184   3.637   0.476
   21   2HD2  ASN   4          2HD2      ASN   4   9.600   3.172   1.360
   22    HA   PRO   5           HA       PRO   5   5.975  -1.501  -2.419
   23   1HB   PRO   5          1HB       PRO   5   7.866  -3.311  -1.633
   24   2HB   PRO   5          2HB       PRO   5   8.093  -2.210  -2.977
   25   1HG   PRO   5          1HG       PRO   5   9.260  -2.087  -0.264
   26   2HG   PRO   5          2HG       PRO   5   9.785  -1.271  -1.723
   27   1HD   PRO   5          1HD       PRO   5   8.336  -0.112   0.464
   28   2HD   PRO   5          2HD       PRO   5   8.760   0.672  -1.045
   29    H    ALA   6           H        ALA   6   6.534  -1.399   0.984
   30    HA   ALA   6           HA       ALA   6   5.473  -3.822   1.723
   31   1HB   ALA   6          1HB       ALA   6   4.593  -1.888   3.600
   32   2HB   ALA   6          2HB       ALA   6   6.073  -2.874   3.669
   33   3HB   ALA   6          3HB       ALA   6   6.112  -1.262   2.916
   34    H    CYS   7           H        CYS   7   3.940  -1.111   0.156
   35    HA   CYS   7           HA       CYS   7   1.340  -1.498   1.128
   36   1HB   CYS   7          1HB       CYS   7   2.052  -0.402  -1.591
   37   2HB   CYS   7          2HB       CYS   7   0.628  -0.065  -0.628
   38    H    GLY   8           H        GLY   8   3.416  -3.427  -0.799
   39   1HA   GLY   8          1HA       GLY   8   3.111  -5.177  -2.189
   40   2HA   GLY   8          2HA       GLY   8   1.762  -5.556  -1.138
   41    H    ARG   9           H        ARG   9  -0.039  -6.009  -2.324
   42    HA   ARG   9           HA       ARG   9  -0.308  -4.857  -4.906
   43   1HB   ARG   9          1HB       ARG   9  -2.356  -6.266  -5.046
   44   2HB   ARG   9          2HB       ARG   9  -0.993  -7.204  -4.469
   45   1HG   ARG   9          1HG       ARG   9  -2.324  -7.813  -2.728
   46   2HG   ARG   9          2HG       ARG   9  -2.058  -6.201  -2.096
   47   1HD   ARG   9          1HD       ARG   9  -4.112  -5.371  -3.007
   48   2HD   ARG   9          2HD       ARG   9  -4.266  -6.713  -4.123
   49    HE   ARG   9           HE       ARG   9  -5.271  -7.969  -2.427
   50   1HH1  ARG   9          2HH2      ARG   9  -3.512  -5.276  -0.941
   51   2HH1  ARG   9          1HH2      ARG   9  -4.108  -5.603   0.652
   52   1HH2  ARG   9          1HH1      ARG   9  -5.603  -7.445   0.991
   53    H    HIS  10           H        HIS  10  -0.858  -3.682  -1.836
   54    HA   HIS  10           HA       HIS  10  -3.379  -2.392  -2.492
   55   1HB   HIS  10          1HB       HIS  10  -3.412  -3.294  -0.326
   56   2HB   HIS  10          2HB       HIS  10  -1.783  -2.756   0.035
   57    HD1  HIS  10           HD1      HIS  10  -4.947  -0.860  -1.065
   58    HD2  HIS  10           HD2      HIS  10  -1.958  -0.764   1.876
   59    HE1  HIS  10           HE1      HIS  10  -5.446   1.172   0.395
   60    H    TYR  11           H        TYR  11  -1.688  -1.480  -4.304
   61    HA   TYR  11           HA       TYR  11   0.035   0.584  -3.479
   62   1HB   TYR  11          1HB       TYR  11  -0.552  -0.854  -5.762
   63   2HB   TYR  11          2HB       TYR  11  -1.462   0.600  -6.120
   64    HD1  TYR  11           HD1      TYR  11  -0.212   2.843  -6.117
   65    HD2  TYR  11           HD2      TYR  11   1.784  -0.940  -6.112
   66    HE1  TYR  11           HE1      TYR  11   1.912   3.955  -6.962
   67    HE2  TYR  11           HE2      TYR  11   3.902   0.184  -6.957
   68    HH   TYR  11           HH       TYR  11   4.033   3.702  -7.371
   69   1HB   PBF  12          1HB       PBF  12  -3.447   3.246  -2.225
   70   2HB   PBF  12          2HB       PBF  12  -2.997   4.862  -1.762
   71    HD2  PBF  12           HD2      PBF  12  -5.495   2.909  -3.403
   72    HD1  PBF  12           HD1      PBF  12  -3.763   6.844  -3.455
   73    HE2  PBF  12           HE2      PBF  12  -7.319   3.686  -4.800
   74    HE1  PBF  12           HE1      PBF  12  -5.586   7.630  -4.870
   75    HI1  PBF  12           HI1      PBF  12  -9.897   5.548  -7.324
   76    HI2  PBF  12           HI2      PBF  12  -5.635   5.888  -7.881
   77    HK1  PBF  12           HK1      PBF  12 -10.130   4.888  -9.676
   78    HK2  PBF  12           HK2      PBF  12  -5.902   5.261 -10.225
   79    HCL  PBF  12           HCL      PBF  12  -8.140   4.754 -11.130
   80    HA   PBF  12           HA       PBF  12  -2.312   4.149  -4.562
   81   1HN   PBF  12          1HN       PBF  12  -0.251   2.691  -3.266
   82    H    CYS  13           H        CYS  13  -1.443   5.977  -5.266
   83    HA   CYS  13           HA       CYS  13  -0.147   7.797  -3.540
   84   1HB   CYS  13          1HB       CYS  13   1.569   5.859  -4.103
   85   2HB   CYS  13          2HB       CYS  13   1.751   6.754  -5.598