*HEADER    ELECTRON TRANSPORT                      30-MAY-99   1QPU              
*TITLE     SOLUTION STRUCTURE OF OXIDIZED ESCHERICHIA COLI CYTOCHROME            
*TITLE    2 B562                                                                 
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: CYTOCHROME B562;                                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI;                               
*SOURCE   3 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_COMMON: BACTERIA                                   
*KEYWDS    FOUR HELIX BUNDLE, HEMOPROTEIN                                        
*EXPDTA    NMR                                                                   
*AUTHOR    F.ARNESANO, L.BANCI, I.BERTINI, J.FARAONE-MENNELLA,                   
*AUTHOR   2 A.ROSATO, P.D.BARKER, A.R.FERSHT                                     
*REVDAT   1   02-JUN-99 1QPU    0                                                
1D NOE constraints

7   MET
HG2     7 MET  HN      5.00
HG2     6 ASN  HN      5.00
HG2     3 LEU  HG      5.00
HG2    40 ALA  QB      5.00
102   HIS
HE1   137 LHEM  QM8   5.00



Stereospecific assignment for diastereotopic pairs of methylene protons or isopropil methyl groups

H(1/H(2		82
H(1/H(2		2 8 11 12 13 15 21 22 25 45 48 49 52 53 55 65 76 80 92 95 99 102 106
(-CH3/('-CH3		16
H(1/H(2		13
(-CH3/('-CH3		30 38 68 76 78
7-H(/7-H('			
6-H(/6-H('			

Pseudocontact shift constraints used for PSEUDYANA/PSEUDOREM calculations. The columns have the following meanings: 
1. Residue number
2. Proton name
3. Pseudocontact shift (ppm)
4. A value of 2 means that the pseudocontact shifts of that proton and of the following one are averaged; a value of 3 means that the pseudocontact shifts of that proton and of the following two are averaged.
5. Tolerance (ppm)


2 HA -0.18 1 .5
2 HB3 0.45 2 .5
2 HB2 0.45 1 .5
3 HA 1.18 1 .5
3 HG 0.09 1 .5
3 HD11 -0.42 3 .5
3 HD12 -0.42 1 .5
3 HD13 -0.42 1 .5
3 HD21 0.13 3 .5
3 HD22 0.13 1 .5
3 HD23 0.13 1 .5
4 HA -0.71 1 .5
4 HB2 -0.68 2 .5
4 HB3 -0.68 1 .5
5 HA 0.14 1 .5
5 HB2 0.28 2 .5
5 HB3 0.28 1 .5
6 HA 1.70 1 .5
8 HA -0.48 1 .5
8 HB2 -0.08 2 .5
8 HB3 -0.12 1 .5
8 HG2 -0.25 1 .5
8 HG3 0.06 1 .5
9 HB 0.24 1 .5
9 HG21 0.65 3 .5
9 HG22 0.65 1 .5
9 HG23 0.65 1 .5
10 HA 1.170 1 .5
10 HB2 1.495 2 .5
10 HB3 1.495 1 .5
10 HG 0.690 1 .5
11 HB3 -1.09 2 .5
11 HB2 -0.77 1 .5
12 HA -0.09 1 .5
12 HB2 0.03 2 .5
12 HB3 -0.33 1 .5
13 HA 0.40 1 .5
13 HB2 -0.10 2 .5
13 HB3 0.14 1 .5
14 HA -0.01 1 .5
14 HB2 -0.18 2 .5
14 HB3 -0.18 1 .5
14 HD21 -0.44 3 .5
14 HD22 -0.44 1 .5
14 HD23 -0.44 1 .5
15 HA -0.07 1 .5
15 HB2 -0.00 2 .5
15 HB3 -0.41 1 .5
15 HG2 0.12 2 .5
15 HG3 0.12 1 .5
16 HA -0.39 1 .5
16 HB 0.13 1 .5
16 HG21 0.25 3 .5
16 HG22 0.25 1 .5
16 HG23 0.25 1 .5
16 HG11 0.01 3 .5
16 HG12 0.01 1 .5
16 HG13 0.01 1 .5
17 HA -0.38 1 .5
17 HB 0.02 1 .5
17 HG21 0.04 3 .5
17 HG22 0.04 1 .5
17 HG23 0.04 1 .5
17 HD11 0.05 3 .5
17 HD12 0.05 1 .5
17 HD13 0.05 1 .5
18 HA -0.14 1 .5
18 HB2 0.10 2 .5
18 HB3 0.10 1 .5
18 HG2 0.15 2 .5
18 HG3 0.15 1 .5
19 HA -0.06 1 .5
19 HB2 0.18 2 .5
19 HB3 0.18 1 .5
19 HG2 -0.14 2 .5
19 HG3 -0.14 1 .5
19 HD2 0.07 2 .5
19 HD3 0.07 1 .5
20 HA -0.39 1 .5
20 HB1 0.05 3 .5
20 HB2 0.05 1 .5
20 HB3 0.05 1 .5
21 HA 0.18 1 .5
21 HB2 0.04 2 .5
21 HB3 -0.06 1 .5
22 HA -0.30 1 .5
22 HB2 -0.00 2 .5
22 HB3 -0.01 1 .5
23 HA -0.24 1 .5
23 HB1 -0.09 3 .5
23 HB2 -0.09 1 .5
23 HB3 -0.09 1 .5
24 HA -0.12 1 .5
24 HB1 0.00 3 .5
24 HB2 0.00 1 .5
24 HB3 0.00 1 .5
26 HA -0.36 1 .5
26 HB -0.00 1 .5
26 HG21 0.19 3 .5
26 HG22 0.19 1 .5
26 HG23 0.19 1 .5
26 HG11 -0.12 3 .5
26 HG12 -0.12 1 .5
26 HG13 -0.12 1 .5
27 HA -0.18 1 .5
27 HB2 0.02 2 .5
27 HB3 0.02 1 .5
27 HG2 -0.07 2 .5
27 HG3 -0.07 1 .5
27 HD2 0.20 2 .5
27 HD3 0.20 1 .5
28 HA 0.10 1 .5
28 HB2 0.01 2 .5
28 HB3 -0.14 1 .5
29 HA 0.35 1 .5
29 HB1 0.12 3 .5
29 HB2 0.12 1 .5
29 HB3 0.12 1 .5
30 HB2 0.40 2 .5
30 HB3 0.40 1 .5
30 HG 0.35 1 .5
30 HD11 -0.03 3 .5
30 HD12 -0.03 1 .5
30 HD13 -0.03 1 .5
31 HA 0.38 1 .5
31 HG21 0.29 3 .5
31 HG22 0.29 1 .5
31 HG23 0.29 1 .5
32 HA 0.41 1 .5
32 HB2 0.15 2 .5
32 HB3 0.15 1 .5
32 HG2 0.17 2 .5
32 HG3 0.17 1 .5
33 HA 0.27 1 .5
33 HB2 0.61 2 .5
33 HB3 0.61 1 .5
34 HA -0.07 1 .5
34 HB2 0.04 2 .5
34 HB3 0.04 1 .5
35 HA 0.25 1 .5
35 HB1 0.29 3 .5
35 HB2 0.29 1 .5
35 HB3 0.29 1 .5
36 HA 1.13 1 .5
36 HB1 1.17 3 .5
36 HB2 1.17 1 .5
36 HB3 1.17 1 .5
37 HA 1.15 1 .5
37 HB1 0.46 3 .5
37 HB2 0.46 1 .5
37 HB3 0.46 1 .5
38 HA 0.03 1 .5
38 HB2 0.16 2 .5
38 HB3 0.16 1 .5
38 HG -0.04 1 .5
38 HD21 0.24 3 .5
38 HD22 0.24 1 .5
38 HD23 0.24 1 .5
39 HA 0.29 1 .5
39 HB2 0.45 2 .5
39 HB3 0.42 1 .5
40 HA 0.95 1 .5
42 HA -0.17 1 .5
42 HB2 0.02 2 .5
42 HB3 0.01 1 .5
42 HG2 0.11 2 .5
42 HG3 0.11 1 .5
43 HA -0.05 1 .5
44 HA 0.14 1 .5
44 HB -0.48 1 .5
44 HG21 -0.07 3 .5
44 HG22 -0.07 1 .5
44 HG23 -0.07 1 .5
45 HA 0.15 1 .5
45 HB2 0.58 2 .5
45 HB3 0.15 1 .5
45 HG2 -0.56 2 .5
45 HG3 -0.56 1 .5
46 HB2 -0.52 2 .5
46 HB3 -0.52 1 .5
47 HA 0.15 1 .5
47 HB2 0.44 2 .5
47 HB3 0.16 1 .5
47 HD2 0.38 2 .5
47 HD3 0.38 1 .5
48 HA 0.14 1 .5
48 HB2 -0.42 2 .5
48 HB3 -0.32 1 .5
48 HG -0.41 1 .5
48 HD11 -0.47 3 .5
48 HD12 -0.47 1 .5
48 HD13 -0.47 1 .5
49 HA -0.24 1 .5
49 HB2 -0.31 2 .5
49 HB3 0.03 1 .5
49 HG2 0.19 2 .5
49 HG3 0.19 1 .5
50 HA 0.06 1 .5
50 HB2 0.09 2 .5
50 HB3 0.01 1 .5
51 HA 0.15 1 .5
51 HB2 -0.09 2 .5
51 HB3 -0.09 1 .5
51 HG2 -0.09 2 .5
51 HG3 -0.09 1 .5
51 HD2 -0.04 2 .5
51 HD3 -0.04 1 .5
52 HA 0.37 1 .5
52 HB3 0.11 2 .5
52 HB2 0.20 1 .5
53 HA -0.16 1 .5
53 HB2 -0.38 2 .5
53 HB3 -0.14 1 .5
53 HG2 0.00 1 .5
53 HG3 -0.09 1 .5
53 HD2 0.40 1 .5
53 HD3 0.13 1 .5
54 HA -0.38 1 .5
54 HB2 -0.05 2 .5
54 HB3 -0.34 1 .5
55 HB2 -0.30 2 .5
55 HB3 -0.56 1 .5
58 HA 0.10 1 .5
59 HB2 0.20 2 .5
59 HB3 0.20 1 .5
59 HG2 -0.07 2 .5
59 HG3 -0.07 1 .5
60 HA 0.48 1 .5
61 CZ -0.56 1 .5
62 HA -0.00 1 .5
63 HA 0.06 1 .5
63 HB2 0.02 2 .5
63 HB3 0.02 1 .5
64 HA1 -0.46 1 .5
64 HA2 -0.54 1 .5
65 HB2 -0.79 2 .5
65 HB3 -0.52 1 .5
65 CG -0.04 1 .5
65 CZ 0.30 1 .5
66 HA -0.33 1 .5
66 HB2 -0.48 2 .5
66 HB3 -0.48 1 .5
67 HG21 -0.62 3 .5
67 HG22 -0.62 1 .5
67 HG23 -0.62 1 .5
67 HD11 -0.40 3 .5
67 HD12 -0.40 1 .5
67 HD13 -0.40 1 .5
68 HA -0.46 1 .5
68 HB2 -0.90 2 .5
68 HB3 -0.90 1 .5
69 HA -0.41 1 .5
69 HB -0.36 1 .5
69 HG11 0.06 3 .5
69 HG12 0.06 1 .5
69 HG13 0.06 1 .5
72 HA -0.55 1 .5
72 HB -0.12 1 .5
72 HG21 -0.18 3 .5
72 HG22 -0.18 1 .5
72 HG23 -0.18 1 .5
72 HD11 0.04 3 .5
72 HD12 0.04 1 .5
72 HD13 0.04 1 .5
73 HA 0.18 1 .5
73 HB2 -0.21 2 .5
73 HB3 -0.22 1 .5
74 HA -0.04 1 .5
74 HB2 -0.12 2 .5
74 HB3 -0.22 1 .5
75 HA -0.09 1 .5
75 HB1 -0.15 3 .5
75 HB2 -0.15 1 .5
75 HB3 -0.15 1 .5
76 HA -0.30 1 .5
76 HB2 -0.03 2 .5
76 HB3 0.10 1 .5
76 HG 0.04 1 .5
76 HD11 -0.07 3 .5
76 HD12 -0.07 1 .5
76 HD13 -0.07 1 .5
77 HA 0.05 1 .5
77 HB2 -0.06 2 .5
77 HB3 -0.06 1 .5
77 HG2 -0.13 2 .5
77 HG3 -0.13 1 .5
77 HD2 0.13 2 .5
77 HD3 0.13 1 .5
78 HA -0.50 1 .5
78 HB2 0.02 2 .5
78 HB3 0.31 1 .5
78 HG -0.17 1 .5
78 HD21 -0.01 3 .5
78 HD22 -0.01 1 .5
78 HD23 -0.01 1 .5
79 HA 0.24 1 .5
79 HB1 -0.18 3 .5
79 HB2 -0.18 1 .5
79 HB3 -0.18 1 .5
80 HA -0.06 1 .5
80 HB3 0.00 2 .5
80 HB2 0.02 1 .5
81 HA -0.04 1 .5
81 HB2 0.01 2 .5
81 HB3 0.01 1 .5
81 HG2 0.22 2 .5
81 HG3 0.22 1 .5
82 HA1 -0.13 1 .5
83 HB2 0.06 2 .5
83 HB3 0.06 1 .5
84 HB -0.06 1 .5
84 HG11 -0.17 3 .5
84 HG12 -0.17 1 .5
84 HG13 -0.17 1 .5
84 HG21 0.11 3 .5
84 HG22 0.11 1 .5
84 HG23 0.11 1 .5
85 HA 0.32 1 .5
85 HB2 0.00 2 .5
85 HB3 0.00 1 .5
85 HG2 -0.07 2 .5
85 HG3 -0.07 1 .5
85 HD2 0.18 2 .5
85 HD3 0.18 1 .5
86 HA 0.04 1 .5
86 HB2 0.13 2 .5
86 HB3 0.13 1 .5
86 HG2 0.11 2 .5
86 HG3 0.11 1 .5
87 HA -0.11 1 .5
87 HB1 -0.07 3 .5
87 HB2 -0.07 1 .5
87 HB3 -0.07 1 .5
89 HA -0.17 1 .5
89 HB1 -0.09 3 .5
89 HB2 -0.09 1 .5
89 HB3 -0.09 1 .5
90 HA 0.08 1 .5
90 HB1 -0.15 3 .5
90 HB2 -0.15 1 .5
90 HB3 -0.15 1 .5
91 HA -0.21 1 .5
91 HB1 -0.13 3 .5
91 HB2 -0.13 1 .5
91 HB3 -0.13 1 .5
92 HA -0.09 1 .5
92 HG2 -0.18 2 .5
92 HG3 -0.55 1 .5
94 HA -0.48 1 .5
94 HG -0.12 1 .5
94 HD21 -0.27 3 .5
94 HD22 -0.27 1 .5
94 HD23 -0.27 1 .5
95 HA -0.71 1 .5
95 HB3 -0.30 2 .5
95 HB2 -0.26 1 .5
95 HG2 0.08 2 .5
95 HG3 0.08 1 .5
95 HD2 0.12 2 .5
95 HD3 0.12 1 .5
96 HA -0.00 1 .5
96 HB -0.48 1 .5
96 HG21 -0.15 3 .5
96 HG22 -0.15 1 .5
96 HG23 -0.15 1 .5
98 HD2 -0.18 2 .5
98 HD3 -0.18 1 .5
99 HB2 0.66 2 .5
99 HB3 0.38 1 .5
100 HA 0.37 1 .5
100 HB1 -0.22 3 .5
100 HB2 -0.22 1 .5
100 HB3 -0.22 1 .5
104 HA -0.22 1 .5
104 HB2 -0.17 2 .5
104 HB3 -0.17 1 .5
104 HG2 -0.13 2 .5
104 HG3 -0.13 1 .5
106 HB2 4.09 2 .5
106 HB3 2.85 1 .5
106 HG2 3.82 2 .5
106 HG3 3.82 1 .5



Torsion angle constraints

The columns have the following meanings: 
1. Residue number
2. Residue name
3. Minimum value of the allowed range
4. Maximum value of the allowed range


  21 ASP-      -128.0   -88.8 
  22 ASN       -180.0  -140.0 
  48 LEU       -128.0   -88.0 
  44 THR       -110.0   -70.0 
  50 ASP-      -110.0   -50.0 
  13 ASN        -89.0   -49.0 
  18 GLU-       -90.0   -60.0 
  96 THR       -115.0   -45.0 
  93 GLN       -114.0   -44.0 
  52 SER        -61.0   -21.0 
  25 GLN        -74.0   -34.0 
  15 LYS+       -74.0   -34.0 
  81 GLU-       -90.0   -50.0 
  35 ALA        -92.0   -52.0 
  80 ASN        -70.0   -30.0 
  26 VAL        -80.0   -20.0 
   4 GLU-       -70.0   -30.0 
  51 LYS+      -110.0   -70.0 
  86 GLU-       -66.0   -26.0 
  28 ASP-       -70.0   -30.0 
  71 GLN        -85.0   -45.0 
  91 ALA        -61.0   -21.0 
  36 ALA        -70.0   -30.0 
  29 ALA        -92.0   -52.0 
  90 ALA        -72.0   -32.0 
  84 VAL        -62.0   -22.0 
  24 ALA        -75.0   -35.0 
  74 ASP-       -73.0   -33.0 
  79 ALA        -66.0   -26.0 
  89 ALA        -70.0   -30.0 
  75 ALA        -66.0   -26.0 
  14 LEU        -74.0   -34.0 
  87 ALA        -78.0   -38.0 



Hydrogen Bond derived lower and upper distance constraints (?)


8 GLU-	
         O      12 ASP- N         2.7     3.00
         O      12 ASP- HN      1.8     2.00
  9 THR	
         O      13 ASN  N         2.7     3.00
         O      13 ASN  HN      1.8     2.00
 11 ASN	
         O      15 LYS+ N         2.7     3.00
         O      15 LYS+ HN      1.8     2.00
 12 ASP-	
         O      16 VAL  N         2.7     3.00
         O      16 VAL  HN      1.8     2.00
 16 VAL  	 
         O      20 ALA  N         2.7     3.00
         O      20 ALA  HN      1.8     2.00
 22 ASN	 
         O      26 VAL  N         2.7     3.00
         O      26 VAL  HN      1.8     2.00
 23 ALA	 
         O      27 LYS+ N         2.7     3.00
         O      27 LYS+ HN      1.8     2.00
 25 GLN	 
         O      29 ALA  N         2.7     3.00
         O      29 ALA  HN      1.8     2.00
 26 VAL	 
         O      30 LEU  N         2.7     3.00
         O      30 LEU  HN      1.8     2.00
 27 LYS+  	 
         O      31 THR  N         2.7     3.00
         O      31 THR  HN      1.8     2.00
 32 LYS+	 
         O      36 ALA  N         2.7     3.00
         O      36 ALA  HN      1.8     2.00
 33 MET	 
         O      37 ALA  N         2.7     3.00
         O      37 ALA  HN      1.8     2.00
 36 ALA	 
         O      40 ALA  N         2.7     3.00
         O      40 ALA  HN      1.8     2.00
 39 ASP-	 
         O      42 LYS+ N         2.7     3.00
         O      42 LYS+ HN      1.8     2.00
 68 LEU	 
         O      72 ILE  N           2.7     3.00
         O      72 ILE  HN        1.8     2.00
 86 GLU-	 
         O      89 ALA  N         2.7     3.00
         O      89 ALA  HN      1.8     2.00
 91 ALA	 
         O      94 LEU  N          2.7     3.00
         O      94 LEU  HN       1.8     2.00
 92 GLU-	 
         O      95 LYS+ N         2.7     3.00
         O      95 LYS+ HN      1.8     2.00


  Entry H atom name         Submitted Coord H atom name
    1   1H    ALA   1           H1       ALA   1  12.200   0.284  13.542
    2   2H    ALA   1           H2       ALA   1  12.592  -0.242  12.050
    3   3H    ALA   1           H3       ALA   1  11.981   1.292  12.226
    4    HA   ALA   1           HA       ALA   1   9.856   0.592  12.480
    5   1HB   ALA   1           HB1      ALA   1   9.637  -1.632  11.091
    6   2HB   ALA   1           HB2      ALA   1  10.341  -0.228  10.272
    7   3HB   ALA   1           HB3      ALA   1  11.390  -1.504  10.865
    8    H    ASP   2           H        ASP   2   8.278  -1.096  13.466
    9    HA   ASP   2           HA       ASP   2   9.760  -3.173  14.972
   10   1HB   ASP   2           HB2      ASP   2   7.195  -1.827  15.399
   11   2HB   ASP   2           HB3      ASP   2   6.965  -3.567  15.195
   12    H    LEU   3           H        LEU   3   6.760  -3.246  13.095
   13    HA   LEU   3           HA       LEU   3   7.398  -3.811  10.666
   14   1HB   LEU   3           HB2      LEU   3   8.586  -5.993  11.876
   15   2HB   LEU   3           HB3      LEU   3   6.968  -6.630  11.732
   16    HG   LEU   3           HG       LEU   3   8.165  -5.190   9.390
   17   1HD1  LEU   3           HD1      LEU   3   8.893  -8.068  10.162
   18   2HD1  LEU   3           HD1      LEU   3   9.293  -7.291   8.606
   19   3HD1  LEU   3           HD1      LEU   3  10.022  -6.723  10.117
   20   1HD2  LEU   3           HD2      LEU   3   5.905  -6.182   9.224
   21   2HD2  LEU   3           HD2      LEU   3   6.986  -7.148   8.171
   22   3HD2  LEU   3           HD2      LEU   3   6.583  -7.716   9.775
   23    H    GLU   4           H        GLU   4   5.692  -5.016  13.416
   24    HA   GLU   4           HA       GLU   4   3.193  -5.869  12.461
   25   1HB   GLU   4           HB2      GLU   4   4.424  -4.892  15.010
   26   2HB   GLU   4           HB3      GLU   4   2.662  -4.815  14.953
   27   1HG   GLU   4           HG2      GLU   4   2.475  -7.166  14.458
   28   2HG   GLU   4           HG3      GLU   4   4.230  -7.330  14.272
   29    H    ASP   5           H        ASP   5   4.370  -2.582  13.220
   30    HA   ASP   5           HA       ASP   5   1.713  -1.403  13.219
   31   1HB   ASP   5           HB2      ASP   5   2.981   0.649  13.758
   32   2HB   ASP   5           HB3      ASP   5   3.198  -0.639  14.931
   33    H    ASN   6           H        ASN   6   4.589  -1.897  11.239
   34    HA   ASN   6           HA       ASN   6   3.801   0.194   9.452
   35   1HB   ASN   6           HB2      ASN   6   5.839  -2.037   9.121
   36   2HB   ASN   6           HB3      ASN   6   5.567  -0.740   7.937
   37   1HD2  ASN   6           HD2      ASN   6   8.110  -1.132   9.470
   38   2HD2  ASN   6           HD2      ASN   6   8.178   0.353  10.435
   39    H    MET   7           HN       MET   7   3.228  -3.207   9.755
   40    HA   MET   7           HA       MET   7   2.182  -3.648   7.077
   41   1HB   MET   7           HB2      MET   7   2.455  -5.173   9.712
   42   2HB   MET   7           HB3      MET   7   1.413  -5.780   8.456
   43   1HG   MET   7           HG2      MET   7   4.324  -5.028   8.095
   44   2HG   MET   7           HG3      MET   7   3.791  -6.690   8.319
   45   1HE   MET   7           HE1      MET   7   5.164  -4.376   5.804
   46   2HE   MET   7           HE2      MET   7   5.661  -6.086   5.662
   47   3HE   MET   7           HE3      MET   7   4.798  -5.274   4.324
   48    H    GLU   8           H        GLU   8   0.824  -3.283  10.409
   49    HA   GLU   8           HA       GLU   8  -1.852  -3.417   9.465
   50   1HB   GLU   8           HB2      GLU   8  -2.548  -2.747  11.540
   51   2HB   GLU   8           HB3      GLU   8  -1.020  -3.546  11.888
   52   1HG   GLU   8           HG2      GLU   8   0.069  -1.291  11.951
   53   2HG   GLU   8           HG3      GLU   8  -1.496  -0.525  11.680
   54    H    THR   9           H        THR   9   0.457  -0.659   9.740
   55    HA   THR   9           HA       THR   9  -1.524   1.289   9.082
   56    HB   THR   9           HB       THR   9   1.508   1.305   8.866
   57    HG1  THR   9           HG1      THR   9   0.781   1.390  10.937
   58   1HG2  THR   9           HG2      THR   9  -0.467   3.579   8.423
   59   2HG2  THR   9           HG2      THR   9   1.283   3.781   8.686
   60   3HG2  THR   9           HG2      THR   9   0.719   2.946   7.237
   61    H    LEU  10           H        LEU  10   0.708  -0.632   6.954
   62    HA   LEU  10           HA       LEU  10  -0.138   0.567   4.515
   63   1HB   LEU  10           HB2      LEU  10   1.235  -1.913   5.330
   64   2HB   LEU  10           HB3      LEU  10   0.168  -2.171   3.973
   65    HG   LEU  10           HG       LEU  10   1.537   0.259   3.363
   66   1HD1  LEU  10           HD1      LEU  10   3.435  -1.950   4.232
   67   2HD1  LEU  10           HD1      LEU  10   3.859  -0.445   3.386
   68   3HD1  LEU  10           HD1      LEU  10   3.234  -0.378   5.043
   69   1HD2  LEU  10           HD2      LEU  10   0.735  -1.463   1.776
   70   2HD2  LEU  10           HD2      LEU  10   2.444  -1.045   1.533
   71   3HD2  LEU  10           HD2      LEU  10   2.009  -2.561   2.366
   72    H    ASN  11           H        ASN  11  -1.728  -1.716   6.622
   73    HA   ASN  11           HA       ASN  11  -3.790  -2.374   4.655
   74   1HB   ASN  11           HB2      ASN  11  -2.942  -3.702   6.799
   75   2HB   ASN  11           HB3      ASN  11  -4.141  -2.738   7.645
   76   1HD2  ASN  11           HD2      ASN  11  -5.861  -4.177   7.992
   77   2HD2  ASN  11           HD2      ASN  11  -6.648  -5.036   6.684
   78    H    ASP  12           H        ASP  12  -3.548  -0.271   7.473
   79    HA   ASP  12           HA       ASP  12  -6.258   0.492   7.677
   80   1HB   ASP  12           HB2      ASP  12  -4.405   0.877   9.372
   81   2HB   ASP  12           HB3      ASP  12  -3.861   2.230   8.384
   82    H    ASN  13           H        ASN  13  -3.524   1.980   6.012
   83    HA   ASN  13           HA       ASN  13  -4.848   4.191   4.814
   84   1HB   ASN  13           HB2      ASN  13  -2.508   2.616   3.820
   85   2HB   ASN  13           HB3      ASN  13  -3.052   4.165   3.144
   86   1HD2  ASN  13           HD2      ASN  13  -0.974   2.819   5.388
   87   2HD2  ASN  13           HD2      ASN  13  -0.770   4.213   6.412
   88    H    LEU  14           H        LEU  14  -4.569   0.777   3.692
   89    HA   LEU  14           HA       LEU  14  -5.921   1.271   1.200
   90   1HB   LEU  14           HB2      LEU  14  -4.762  -1.013   2.471
   91   2HB   LEU  14           HB3      LEU  14  -6.475  -1.387   2.320
   92    HG   LEU  14           HG       LEU  14  -6.146  -0.405  -0.156
   93   1HD1  LEU  14           HD1      LEU  14  -3.377  -1.383   0.660
   94   2HD1  LEU  14           HD1      LEU  14  -3.875  -0.912  -0.976
   95   3HD1  LEU  14           HD1      LEU  14  -3.852   0.303   0.324
   96   1HD2  LEU  14           HD2      LEU  14  -6.847  -2.704   0.252
   97   2HD2  LEU  14           HD2      LEU  14  -5.592  -2.649  -0.994
   98   3HD2  LEU  14           HD2      LEU  14  -5.172  -3.174   0.655
   99    H    LYS  15           H        LYS  15  -6.995   0.744   4.544
  100    HA   LYS  15           HA       LYS  15  -9.767   0.270   3.760
  101   1HB   LYS  15           HB2      LYS  15  -9.794  -0.431   5.878
  102   2HB   LYS  15           HB3      LYS  15  -8.210   0.253   6.202
  103   1HG   LYS  15           HG2      LYS  15  -9.217   2.441   6.745
  104   2HG   LYS  15           HG3      LYS  15 -10.839   1.799   6.407
  105   1HD   LYS  15           HD2      LYS  15 -10.886   0.519   8.327
  106   2HD   LYS  15           HD3      LYS  15  -9.124   0.259   8.325
  107   1HE   LYS  15           HE2      LYS  15  -8.750   2.626   8.897
  108   2HE   LYS  15           HE3      LYS  15 -10.499   2.894   9.011
  109   1HZ   LYS  15           HZ1      LYS  15  -8.879   1.021  10.598
  110   2HZ   LYS  15           HZ2      LYS  15  -9.403   2.458  11.134
  111   3HZ   LYS  15           HZ3      LYS  15 -10.520   1.269  10.814
  112    H    VAL  16           H        VAL  16  -7.699   3.104   4.466
  113    HA   VAL  16           HA       VAL  16  -9.959   4.894   4.687
  114    HB   VAL  16           HB       VAL  16  -7.293   5.731   3.551
  115   1HG1  VAL  16           HG1      VAL  16  -9.421   7.040   5.334
  116   2HG1  VAL  16           HG1      VAL  16  -7.927   7.853   4.853
  117   3HG1  VAL  16           HG1      VAL  16  -9.121   7.423   3.624
  118   1HG2  VAL  16           HG2      VAL  16  -6.662   4.531   5.491
  119   2HG2  VAL  16           HG2      VAL  16  -6.486   6.224   5.830
  120   3HG2  VAL  16           HG2      VAL  16  -7.885   5.323   6.500
  121    H    ILE  17           H        ILE  17  -8.036   3.596   1.964
  122    HA   ILE  17           HA       ILE  17  -9.113   5.393   0.068
  123    HB   ILE  17           HB       ILE  17  -7.112   3.581   0.067
  124   1HG1  ILE  17           HG1      ILE  17  -8.620   4.786  -2.288
  125   2HG1  ILE  17           HG1      ILE  17  -7.348   5.525  -1.294
  126   1HG2  ILE  17           HG2      ILE  17  -9.004   2.343  -1.970
  127   2HG2  ILE  17           HG2      ILE  17  -7.422   1.770  -1.381
  128   3HG2  ILE  17           HG2      ILE  17  -8.842   1.646  -0.371
  129   1HD1  ILE  17           HD1      ILE  17  -6.994   3.154  -3.183
  130   2HD1  ILE  17           HD1      ILE  17  -6.431   4.800  -3.438
  131   3HD1  ILE  17           HD1      ILE  17  -5.730   3.827  -2.125
  132    H    GLU  18           H        GLU  18 -10.408   2.351   1.431
  133    HA   GLU  18           HA       GLU  18 -12.487   2.023  -0.539
  134   1HB   GLU  18           HB2      GLU  18 -12.303   1.015   2.334
  135   2HB   GLU  18           HB3      GLU  18 -13.517   0.530   1.147
  136   1HG   GLU  18           HG2      GLU  18 -11.545  -0.195  -0.351
  137   2HG   GLU  18           HG3      GLU  18 -10.557  -0.074   1.112
  138    H    LYS  19           H        LYS  19 -12.116   4.430   1.802
  139    HA   LYS  19           HA       LYS  19 -15.092   4.875   2.029
  140   1HB   LYS  19           HB2      LYS  19 -12.691   5.605   3.757
  141   2HB   LYS  19           HB3      LYS  19 -14.273   6.344   3.999
  142   1HG   LYS  19           HG2      LYS  19 -15.123   4.597   5.018
  143   2HG   LYS  19           HG3      LYS  19 -14.564   3.446   3.805
  144   1HD   LYS  19           HD2      LYS  19 -12.791   2.790   5.057
  145   2HD   LYS  19           HD3      LYS  19 -12.345   4.450   5.513
  146   1HE   LYS  19           HE2      LYS  19 -13.077   3.311   7.520
  147   2HE   LYS  19           HE3      LYS  19 -14.279   4.529   7.049
  148   1HZ   LYS  19           HZ1      LYS  19 -15.631   2.746   7.340
  149   2HZ   LYS  19           HZ2      LYS  19 -15.247   2.484   5.763
  150   3HZ   LYS  19           HZ3      LYS  19 -14.483   1.625   6.930
  151    H    ALA  20           H        ALA  20 -11.949   6.347   1.275
  152    HA   ALA  20           HA       ALA  20 -12.826   9.008   1.741
  153   1HB   ALA  20           HB1      ALA  20 -10.450   7.744   0.336
  154   2HB   ALA  20           HB2      ALA  20 -10.608   9.486   0.622
  155   3HB   ALA  20           HB3      ALA  20 -10.513   8.349   1.997
  156    H    ASP  21           H        ASP  21 -14.190  10.071   0.467
  157    HA   ASP  21           HA       ASP  21 -14.784   8.926  -2.199
  158   1HB   ASP  21           HB2      ASP  21 -16.564   9.481  -0.496
  159   2HB   ASP  21           HB3      ASP  21 -16.216  11.194  -0.775
  160    H    ASN  22           H        ASN  22 -12.431  10.941  -1.205
  161    HA   ASN  22           HA       ASN  22 -12.533  12.542  -3.652
  162   1HB   ASN  22           HB2      ASN  22 -11.774  14.539  -2.322
  163   2HB   ASN  22           HB3      ASN  22 -13.460  14.078  -2.115
  164   1HD2  ASN  22           HD2      ASN  22 -13.975  14.644   0.052
  165   2HD2  ASN  22           HD2      ASN  22 -12.963  14.154   1.399
  166    H    ALA  23           H        ALA  23 -10.558  13.231  -4.323
  167    HA   ALA  23           HA       ALA  23  -8.457  11.331  -4.016
  168   1HB   ALA  23           HB1      ALA  23  -7.188  13.454  -5.146
  169   2HB   ALA  23           HB2      ALA  23  -8.243  12.338  -6.030
  170   3HB   ALA  23           HB3      ALA  23  -8.868  13.903  -5.479
  171    H    ALA  24           H        ALA  24  -9.199  14.294  -2.262
  172    HA   ALA  24           HA       ALA  24  -6.672  14.876  -1.173
  173   1HB   ALA  24           HB1      ALA  24  -8.517  15.528   0.830
  174   2HB   ALA  24           HB2      ALA  24  -7.996  16.568  -0.504
  175   3HB   ALA  24           HB3      ALA  24  -9.479  15.609  -0.655
  176    H    GLN  25           H        GLN  25  -9.307  12.982   0.418
  177    HA   GLN  25           HA       GLN  25  -7.587  12.136   2.548
  178   1HB   GLN  25           HB2      GLN  25 -10.349  11.330   1.589
  179   2HB   GLN  25           HB3      GLN  25  -9.522  10.490   2.915
  180   1HG   GLN  25           HG2      GLN  25  -9.367  12.610   4.167
  181   2HG   GLN  25           HG3      GLN  25 -10.207  13.450   2.846
  182   1HE2  GLN  25           HE2      GLN  25 -11.470  13.615   5.301
  183   2HE2  GLN  25           HE2      GLN  25 -12.827  12.495   5.317
  184    H    VAL  26           H        VAL  26  -8.629  10.586  -0.551
  185    HA   VAL  26           HA       VAL  26  -7.477   8.032  -0.069
  186    HB   VAL  26           HB       VAL  26  -7.968   9.734  -2.520
  187   1HG1  VAL  26           HG1      VAL  26  -6.585   7.044  -2.529
  188   2HG1  VAL  26           HG1      VAL  26  -7.415   7.738  -3.930
  189   3HG1  VAL  26           HG1      VAL  26  -6.011   8.560  -3.238
  190   1HG2  VAL  26           HG2      VAL  26  -9.935   8.722  -1.653
  191   2HG2  VAL  26           HG2      VAL  26  -9.451   7.620  -2.949
  192   3HG2  VAL  26           HG2      VAL  26  -9.097   7.188  -1.301
  193    H    LYS  27           H        LYS  27  -5.931  11.124  -1.131
  194    HA   LYS  27           HA       LYS  27  -3.367   9.867  -1.618
  195   1HB   LYS  27           HB2      LYS  27  -4.336  12.729  -1.505
  196   2HB   LYS  27           HB3      LYS  27  -2.618  12.315  -1.733
  197   1HG   LYS  27           HG2      LYS  27  -3.034  11.060  -3.694
  198   2HG   LYS  27           HG3      LYS  27  -4.766  10.988  -3.398
  199   1HD   LYS  27           HD2      LYS  27  -4.174  12.448  -5.202
  200   2HD   LYS  27           HD3      LYS  27  -5.020  13.328  -3.943
  201   1HE   LYS  27           HE2      LYS  27  -2.056  13.356  -3.695
  202   2HE   LYS  27           HE3      LYS  27  -2.654  14.106  -5.179
  203   1HZ   LYS  27           HZ1      LYS  27  -2.493  15.690  -3.398
  204   2HZ   LYS  27           HZ2      LYS  27  -4.047  15.526  -3.898
  205   3HZ   LYS  27           HZ3      LYS  27  -3.567  14.836  -2.478
  206    H    ASP  28           H        ASP  28  -4.790  11.755   1.042
  207    HA   ASP  28           HA       ASP  28  -2.410  12.218   2.502
  208   1HB   ASP  28           HB2      ASP  28  -4.577  13.422   2.729
  209   2HB   ASP  28           HB3      ASP  28  -5.304  11.975   3.439
  210    H    ALA  29           H        ALA  29  -4.908   9.653   2.693
  211    HA   ALA  29           HA       ALA  29  -3.568   8.054   4.671
  212   1HB   ALA  29           HB1      ALA  29  -5.572   7.447   2.455
  213   2HB   ALA  29           HB2      ALA  29  -4.988   6.226   3.612
  214   3HB   ALA  29           HB3      ALA  29  -5.854   7.669   4.193
  215    H    LEU  30           H        LEU  30  -3.572   7.848   1.043
  216    HA   LEU  30           HA       LEU  30  -1.876   5.659   1.050
  217   1HB   LEU  30           HB2      LEU  30  -2.386   7.854  -0.985
  218   2HB   LEU  30           HB3      LEU  30  -1.163   6.640  -1.348
  219    HG   LEU  30           HG       LEU  30  -3.996   5.854  -0.617
  220   1HD1  LEU  30           HD1      LEU  30  -2.794   6.337  -3.393
  221   2HD1  LEU  30           HD1      LEU  30  -4.375   5.626  -3.071
  222   3HD1  LEU  30           HD1      LEU  30  -4.067   7.317  -2.631
  223   1HD2  LEU  30           HD2      LEU  30  -2.161   4.142  -0.536
  224   2HD2  LEU  30           HD2      LEU  30  -3.375   3.772  -1.768
  225   3HD2  LEU  30           HD2      LEU  30  -1.807   4.460  -2.238
  226    H    THR  31           H        THR  31  -1.049   9.024   1.527
  227    HA   THR  31           HA       THR  31   1.781   8.919   1.069
  228    HB   THR  31           HB       THR  31  -0.129  10.625   2.655
  229    HG1  THR  31           HG1      THR  31   0.006  10.952   0.524
  230   1HG2  THR  31           HG2      THR  31   2.887  10.928   2.765
  231   2HG2  THR  31           HG2      THR  31   1.692  12.151   3.267
  232   3HG2  THR  31           HG2      THR  31   1.786  10.623   4.134
  233    H    LYS  32           H        LYS  32  -0.275   8.271   3.959
  234    HA   LYS  32           HA       LYS  32   1.957   7.666   5.651
  235   1HB   LYS  32           HB2      LYS  32  -0.870   7.801   5.948
  236   2HB   LYS  32           HB3      LYS  32  -0.442   6.124   6.234
  237   1HG   LYS  32           HG2      LYS  32   1.469   7.178   7.766
  238   2HG   LYS  32           HG3      LYS  32   0.350   8.557   7.777
  239   1HD   LYS  32           HD2      LYS  32  -1.357   6.392   8.205
  240   2HD   LYS  32           HD3      LYS  32   0.130   5.869   9.025
  241   1HE   LYS  32           HE2      LYS  32   0.120   8.075  10.257
  242   2HE   LYS  32           HE3      LYS  32  -1.416   8.449   9.451
  243   1HZ   LYS  32           HZ1      LYS  32  -2.158   7.503  11.366
  244   2HZ   LYS  32           HZ2      LYS  32  -2.064   6.143  10.448
  245   3HZ   LYS  32           HZ3      LYS  32  -0.875   6.479  11.532
  246    H    MET  33           H        MET  33   0.065   5.659   3.295
  247    HA   MET  33           HA       MET  33   1.038   3.165   4.024
  248   1HB   MET  33           HB2      MET  33  -0.549   4.341   2.049
  249   2HB   MET  33           HB3      MET  33   0.821   3.755   1.101
  250   1HG   MET  33           HG2      MET  33   0.462   1.544   1.809
  251   2HG   MET  33           HG3      MET  33  -0.552   2.040   3.171
  252   1HE   MET  33           HE1      MET  33  -1.463  -0.184   0.986
  253   2HE   MET  33           HE2      MET  33  -1.890   0.560  -0.601
  254   3HE   MET  33           HE3      MET  33  -0.249   0.736   0.056
  255    H    ARG  34           H        ARG  34   2.350   5.638   1.845
  256    HA   ARG  34           HA       ARG  34   4.555   4.118   0.916
  257   1HB   ARG  34           HB2      ARG  34   3.416   6.494   0.257
  258   2HB   ARG  34           HB3      ARG  34   4.783   7.111   1.191
  259   1HG   ARG  34           HG2      ARG  34   6.284   5.658  -0.301
  260   2HG   ARG  34           HG3      ARG  34   4.828   5.255  -1.236
  261   1HD   ARG  34           HD2      ARG  34   5.722   7.079  -2.421
  262   2HD   ARG  34           HD3      ARG  34   4.470   7.832  -1.409
  263    HE   ARG  34           HE       ARG  34   6.758   7.881   0.136
  264   1HH1  ARG  34           HH2      ARG  34   5.849   9.209  -3.015
  265   2HH1  ARG  34           HH2      ARG  34   6.911  10.567  -2.923
  266   1HH2  ARG  34           HH1      ARG  34   8.394   9.489   0.138
  267   2HH2  ARG  34           HH1      ARG  34   8.390  10.743  -1.047
  268    H    ALA  35           H        ALA  35   4.261   6.443   3.618
  269    HA   ALA  35           HA       ALA  35   6.933   6.273   4.579
  270   1HB   ALA  35           HB1      ALA  35   5.885   7.942   5.718
  271   2HB   ALA  35           HB2      ALA  35   4.289   7.174   5.619
  272   3HB   ALA  35           HB3      ALA  35   5.442   6.663   6.861
  273    H    ALA  36           H        ALA  36   4.066   4.229   5.359
  274    HA   ALA  36           HA       ALA  36   5.490   2.665   7.300
  275   1HB   ALA  36           HB1      ALA  36   2.878   2.395   5.793
  276   2HB   ALA  36           HB2      ALA  36   3.510   1.053   6.769
  277   3HB   ALA  36           HB3      ALA  36   3.185   2.608   7.537
  278    H    ALA  37           H        ALA  37   5.203   2.399   3.771
  279    HA   ALA  37           HA       ALA  37   6.186  -0.319   3.621
  280   1HB   ALA  37           HB1      ALA  37   6.233   0.042   1.257
  281   2HB   ALA  37           HB2      ALA  37   4.831   0.979   1.817
  282   3HB   ALA  37           HB3      ALA  37   6.355   1.802   1.436
  283    H    LEU  38           H        LEU  38   7.615   2.976   3.687
  284    HA   LEU  38           HA       LEU  38  10.171   2.335   2.732
  285   1HB   LEU  38           HB2      LEU  38   8.807   4.480   2.743
  286   2HB   LEU  38           HB3      LEU  38   8.989   4.555   4.481
  287    HG   LEU  38           HG       LEU  38  10.408   6.120   3.410
  288   1HD1  LEU  38           HD1      LEU  38  12.141   3.860   4.401
  289   2HD1  LEU  38           HD1      LEU  38  12.366   5.608   4.639
  290   3HD1  LEU  38           HD1      LEU  38  11.013   4.748   5.448
  291   1HD2  LEU  38           HD2      LEU  38  10.627   4.952   1.230
  292   2HD2  LEU  38           HD2      LEU  38  12.187   5.507   1.864
  293   3HD2  LEU  38           HD2      LEU  38  11.745   3.788   1.973
  294    H    ASP  39           H        ASP  39   8.519   2.361   5.930
  295    HA   ASP  39           HA       ASP  39  11.008   1.943   7.385
  296   1HB   ASP  39           HB2      ASP  39   8.855   3.203   8.084
  297   2HB   ASP  39           HB3      ASP  39   8.191   1.644   8.437
  298    H    ALA  40           H        ALA  40   8.175   0.042   6.403
  299    HA   ALA  40           HA       ALA  40   8.881  -2.459   7.503
  300   1HB   ALA  40           HB1      ALA  40   7.570  -1.920   4.811
  301   2HB   ALA  40           HB2      ALA  40   7.366  -3.351   5.871
  302   3HB   ALA  40           HB3      ALA  40   6.723  -1.785   6.359
  303    H    GLN  41           H        GLN  41  10.082  -0.828   4.538
  304    HA   GLN  41           HA       GLN  41  11.549  -3.088   3.560
  305   1HB   GLN  41           HB2      GLN  41  10.937  -0.781   2.420
  306   2HB   GLN  41           HB3      GLN  41  12.430  -0.217   3.172
  307   1HG   GLN  41           HG2      GLN  41  13.237  -2.598   1.979
  308   2HG   GLN  41           HG3      GLN  41  11.973  -2.057   0.874
  309   1HE2  GLN  41           HE2      GLN  41  12.589  -0.491  -0.696
  310   2HE2  GLN  41           HE2      GLN  41  13.995   0.532  -0.473
  311    H    LYS  42           H        LYS  42  12.038  -0.965   6.260
  312    HA   LYS  42           HA       LYS  42  14.862  -1.786   6.634
  313   1HB   LYS  42           HB2      LYS  42  13.090   0.483   7.621
  314   2HB   LYS  42           HB3      LYS  42  14.549   0.061   8.501
  315   1HG   LYS  42           HG2      LYS  42  15.008   0.175   5.585
  316   2HG   LYS  42           HG3      LYS  42  14.394   1.698   6.220
  317   1HD   LYS  42           HD2      LYS  42  16.636   0.310   7.720
  318   2HD   LYS  42           HD3      LYS  42  16.992   1.149   6.198
  319   1HE   LYS  42           HE2      LYS  42  15.692   3.140   7.098
  320   2HE   LYS  42           HE3      LYS  42  15.670   2.345   8.678
  321   1HZ   LYS  42           HZ1      LYS  42  18.037   2.447   8.733
  322   2HZ   LYS  42           HZ2      LYS  42  18.134   2.958   7.169
  323   3HZ   LYS  42           HZ3      LYS  42  17.505   3.951   8.319
  324    H    ALA  43           H        ALA  43  12.439  -3.609   7.031
  325    HA   ALA  43           HA       ALA  43  12.945  -4.153   9.900
  326   1HB   ALA  43           HB1      ALA  43  10.598  -3.271   9.192
  327   2HB   ALA  43           HB2      ALA  43  10.393  -4.865   8.441
  328   3HB   ALA  43           HB3      ALA  43  10.699  -4.708  10.203
  329    H    THR  44           H        THR  44  12.514  -6.617  10.286
  330    HA   THR  44           HA       THR  44  13.645  -8.139   7.992
  331    HB   THR  44           HB       THR  44  14.192  -8.451  10.949
  332    HG1  THR  44           HG1      THR  44  15.768  -7.186  10.433
  333   1HG2  THR  44           HG2      THR  44  15.288 -10.034   8.573
  334   2HG2  THR  44           HG2      THR  44  15.777 -10.200  10.275
  335   3HG2  THR  44           HG2      THR  44  14.138 -10.656   9.778
  336    HA   PRO  45           HA       PRO  45   9.631  -9.988   8.569
  337   1HB   PRO  45           HB2      PRO  45   9.524 -11.537   6.310
  338   2HB   PRO  45           HB3      PRO  45   9.479  -9.742   6.253
  339   1HG   PRO  45           HG2      PRO  45  11.889 -11.518   5.854
  340   2HG   PRO  45           HG3      PRO  45  11.302 -10.172   4.827
  341   1HD   PRO  45           HD2      PRO  45  13.246  -9.841   6.726
  342   2HD   PRO  45           HD3      PRO  45  12.022  -8.559   6.401
  343    HA   PRO  46           HA       PRO  46  11.010 -13.639  10.754
  344   1HB   PRO  46           HB2      PRO  46   8.581 -14.655  11.555
  345   2HB   PRO  46           HB3      PRO  46   9.367 -13.223  12.290
  346   1HG   PRO  46           HG2      PRO  46   7.231 -13.270  10.137
  347   2HG   PRO  46           HG3      PRO  46   7.269 -12.285  11.636
  348   1HD   PRO  46           HD2      PRO  46   8.067 -11.264   9.262
  349   2HD   PRO  46           HD3      PRO  46   8.964 -10.864  10.757
  350    H    LYS  47           H        LYS  47   8.630 -13.817   8.135
  351    HA   LYS  47           HA       LYS  47   8.514 -16.598   7.644
  352   1HB   LYS  47           HB2      LYS  47   7.119 -14.951   6.574
  353   2HB   LYS  47           HB3      LYS  47   8.513 -14.325   5.679
  354   1HG   LYS  47           HG2      LYS  47   7.036 -15.943   4.455
  355   2HG   LYS  47           HG3      LYS  47   8.730 -16.330   4.384
  356   1HD   LYS  47           HD2      LYS  47   8.355 -18.250   5.775
  357   2HD   LYS  47           HD3      LYS  47   6.787 -17.634   6.340
  358   1HE   LYS  47           HE2      LYS  47   7.451 -18.489   3.479
  359   2HE   LYS  47           HE3      LYS  47   6.534 -19.448   4.663
  360   1HZ   LYS  47           HZ1      LYS  47   5.675 -17.282   3.044
  361   2HZ   LYS  47           HZ2      LYS  47   4.763 -18.404   3.731
  362   3HZ   LYS  47           HZ3      LYS  47   5.204 -17.122   4.616
  363    H    LEU  48           H        LEU  48  11.140 -14.262   7.052
  364    HA   LEU  48           HA       LEU  48  12.789 -16.397   5.835
  365   1HB   LEU  48           HB2      LEU  48  12.475 -13.469   5.080
  366   2HB   LEU  48           HB3      LEU  48  13.777 -14.481   4.547
  367    HG   LEU  48           HG       LEU  48  10.858 -14.915   3.861
  368   1HD1  LEU  48           HD1      LEU  48  13.181 -13.428   2.640
  369   2HD1  LEU  48           HD1      LEU  48  12.090 -14.216   1.546
  370   3HD1  LEU  48           HD1      LEU  48  11.472 -13.000   2.689
  371   1HD2  LEU  48           HD2      LEU  48  12.352 -17.030   3.810
  372   2HD2  LEU  48           HD2      LEU  48  11.476 -16.616   2.348
  373   3HD2  LEU  48           HD2      LEU  48  13.193 -16.229   2.446
  374    H    GLU  49           H        GLU  49  12.489 -15.482   8.729
  375    HA   GLU  49           HA       GLU  49  14.907 -13.878   9.088
  376   1HB   GLU  49           HB2      GLU  49  12.824 -15.002  10.837
  377   2HB   GLU  49           HB3      GLU  49  14.447 -15.133  11.515
  378   1HG   GLU  49           HG2      GLU  49  14.720 -12.634  10.739
  379   2HG   GLU  49           HG3      GLU  49  12.954 -12.626  10.697
  380    H    ASP  50           H        ASP  50  14.064 -17.332   9.361
  381    HA   ASP  50           HA       ASP  50  16.736 -18.158  10.138
  382   1HB   ASP  50           HB2      ASP  50  14.593 -19.367  10.668
  383   2HB   ASP  50           HB3      ASP  50  14.483 -19.804   8.955
  384    H    LYS  51           H        LYS  51  16.108 -16.662   7.405
  385    HA   LYS  51           HA       LYS  51  16.793 -18.663   5.415
  386   1HB   LYS  51           HB2      LYS  51  16.184 -15.752   5.574
  387   2HB   LYS  51           HB3      LYS  51  17.354 -16.133   4.361
  388   1HG   LYS  51           HG2      LYS  51  15.048 -18.018   4.404
  389   2HG   LYS  51           HG3      LYS  51  14.635 -16.350   4.049
  390   1HD   LYS  51           HD2      LYS  51  15.964 -16.223   2.144
  391   2HD   LYS  51           HD3      LYS  51  17.017 -17.551   2.654
  392   1HE   LYS  51           HE2      LYS  51  14.153 -18.256   2.246
  393   2HE   LYS  51           HE3      LYS  51  15.067 -17.814   0.784
  394   1HZ   LYS  51           HZ1      LYS  51  16.735 -19.429   1.436
  395   2HZ   LYS  51           HZ2      LYS  51  15.826 -19.903   2.729
  396   3HZ   LYS  51           HZ3      LYS  51  15.276 -20.139   1.188
  397    H    SER  52           H        SER  52  18.666 -18.198   3.938
  398    HA   SER  52           HA       SER  52  21.152 -18.230   5.279
  399   1HB   SER  52           HB2      SER  52  21.635 -17.163   2.739
  400   2HB   SER  52           HB3      SER  52  21.610 -18.886   3.166
  401    HG   SER  52           HG       SER  52  20.241 -18.342   1.409
  402    HA   PRO  53           HA       PRO  53  21.616 -14.165   6.677
  403   1HB   PRO  53           HB2      PRO  53  24.301 -13.647   6.098
  404   2HB   PRO  53           HB3      PRO  53  23.742 -14.704   7.431
  405   1HG   PRO  53           HG2      PRO  53  24.746 -15.502   4.689
  406   2HG   PRO  53           HG3      PRO  53  25.075 -16.275   6.266
  407   1HD   PRO  53           HD2      PRO  53  23.223 -17.222   4.492
  408   2HD   PRO  53           HD3      PRO  53  23.006 -17.382   6.264
  409    H    ASP  54           H        ASP  54  23.245 -14.753   3.620
  410    HA   ASP  54           HA       ASP  54  22.541 -12.074   2.574
  411   1HB   ASP  54           HB2      ASP  54  25.005 -13.311   3.007
  412   2HB   ASP  54           HB3      ASP  54  24.738 -13.678   1.327
  413    H    SER  55           H        SER  55  20.559 -14.244   2.596
  414    HA   SER  55           HA       SER  55  20.885 -15.779   0.175
  415   1HB   SER  55           HB2      SER  55  18.089 -15.333   0.419
  416   2HB   SER  55           HB3      SER  55  18.966 -16.790   0.726
  417    HG   SER  55           HG       SER  55  19.262 -16.011   2.903
  418    HA   PRO  56           HA       PRO  56  20.534 -12.297  -2.477
  419   1HB   PRO  56           HB2      PRO  56  20.008 -13.588  -4.867
  420   2HB   PRO  56           HB3      PRO  56  21.598 -13.606  -4.037
  421   1HG   PRO  56           HG2      PRO  56  19.396 -15.692  -3.848
  422   2HG   PRO  56           HG3      PRO  56  21.136 -15.959  -4.220
  423   1HD   PRO  56           HD2      PRO  56  20.189 -16.280  -1.734
  424   2HD   PRO  56           HD3      PRO  56  21.763 -15.449  -1.974
  425    H    GLU  57           H        GLU  57  17.879 -14.178  -1.607
  426    HA   GLU  57           HA       GLU  57  15.746 -12.848  -3.184
  427   1HB   GLU  57           HB2      GLU  57  16.168 -15.176  -1.294
  428   2HB   GLU  57           HB3      GLU  57  14.535 -14.513  -1.367
  429   1HG   GLU  57           HG2      GLU  57  14.260 -14.903  -3.631
  430   2HG   GLU  57           HG3      GLU  57  15.982 -15.243  -3.901
  431    H    MET  58           H        MET  58  17.026 -13.306  -0.002
  432    HA   MET  58           HA       MET  58  14.844 -12.258   1.611
  433   1HB   MET  58           HB2      MET  58  17.162 -13.842   1.802
  434   2HB   MET  58           HB3      MET  58  17.613 -12.390   2.669
  435   1HG   MET  58           HG2      MET  58  15.139 -14.050   3.102
  436   2HG   MET  58           HG3      MET  58  16.629 -14.206   4.029
  437   1HE   MET  58           HE1      MET  58  17.767 -12.633   5.326
  438   2HE   MET  58           HE2      MET  58  17.620 -11.122   4.396
  439   3HE   MET  58           HE3      MET  58  17.106 -11.168   6.095
  440    H    LYS  59           H        LYS  59  17.974 -11.503   0.434
  441    HA   LYS  59           HA       LYS  59  18.432  -8.959   1.587
  442   1HB   LYS  59           HB2      LYS  59  19.889 -10.822   0.201
  443   2HB   LYS  59           HB3      LYS  59  19.404  -9.780  -1.168
  444   1HG   LYS  59           HG2      LYS  59  20.022  -7.863   0.492
  445   2HG   LYS  59           HG3      LYS  59  20.819  -9.153   1.443
  446   1HD   LYS  59           HD2      LYS  59  22.332  -9.651  -0.288
  447   2HD   LYS  59           HD3      LYS  59  21.362  -8.779  -1.538
  448   1HE   LYS  59           HE2      LYS  59  21.809  -6.684  -0.675
  449   2HE   LYS  59           HE3      LYS  59  21.960  -7.302   0.977
  450   1HZ   LYS  59           HZ1      LYS  59  23.990  -7.451  -1.112
  451   2HZ   LYS  59           HZ2      LYS  59  24.084  -6.732   0.381
  452   3HZ   LYS  59           HZ3      LYS  59  24.035  -8.384   0.262
  453    H    ASP  60           H        ASP  60  16.780 -10.223  -1.220
  454    HA   ASP  60           HA       ASP  60  15.995  -7.550  -2.157
  455   1HB   ASP  60           HB2      ASP  60  17.343  -9.538  -3.486
  456   2HB   ASP  60           HB3      ASP  60  15.677  -9.952  -3.898
  457    H    PHE  61           H        PHE  61  14.799  -9.427   0.107
  458    HA   PHE  61           HA       PHE  61  12.334 -10.341  -1.047
  459   1HB   PHE  61           HB2      PHE  61  11.431 -10.619   1.112
  460   2HB   PHE  61           HB3      PHE  61  13.129 -11.021   1.208
  461    HD1  PHE  61           HD1      PHE  61  10.973  -7.879   1.740
  462    HD2  PHE  61           HD2      PHE  61  14.061 -10.471   3.252
  463    HE1  PHE  61           HE1      PHE  61  11.514  -6.267   3.528
  464    HE2  PHE  61           HE2      PHE  61  14.527  -8.865   5.068
  465    HZ   PHE  61           HZ       PHE  61  13.238  -6.734   5.177
  466    H    ARG  62           H        ARG  62  13.497  -7.446   0.160
  467    HA   ARG  62           HA       ARG  62  11.992  -5.259  -0.247
  468   1HB   ARG  62           HB2      ARG  62  14.606  -5.828  -0.354
  469   2HB   ARG  62           HB3      ARG  62  14.306  -5.808  -2.091
  470   1HG   ARG  62           HG2      ARG  62  13.076  -3.459  -1.396
  471   2HG   ARG  62           HG3      ARG  62  14.272  -3.600  -0.075
  472   1HD   ARG  62           HD2      ARG  62  15.969  -4.198  -1.900
  473   2HD   ARG  62           HD3      ARG  62  14.727  -3.702  -3.079
  474    HE   ARG  62           HE       ARG  62  15.086  -1.640  -1.153
  475   1HH1  ARG  62           HH2      ARG  62  16.630  -3.254  -3.869
  476   2HH1  ARG  62           HH2      ARG  62  17.666  -1.954  -4.320
  477   1HH2  ARG  62           HH1      ARG  62  16.507   0.139  -1.649
  478   2HH2  ARG  62           HH1      ARG  62  17.557   0.078  -3.024
  479    H    HIS  63           H        HIS  63  12.271  -7.757  -2.790
  480    HA   HIS  63           HA       HIS  63  11.701  -6.258  -5.090
  481   1HB   HIS  63           HB2      HIS  63  11.764  -9.089  -4.287
  482   2HB   HIS  63           HB3      HIS  63  10.372  -8.782  -5.288
  483    HD1  HIS  63           HD1      HIS  63  14.077  -9.157  -5.565
  484    HD2  HIS  63           HD2      HIS  63  10.925  -7.507  -7.758
  485    HE1  HIS  63           HE1      HIS  63  14.845  -9.136  -7.995
  486    H    GLY  64           H        GLY  64   9.654  -7.546  -2.494
  487   1HA   GLY  64           HA2      GLY  64   7.140  -7.154  -3.912
  488   2HA   GLY  64           HA3      GLY  64   7.345  -7.464  -2.173
  489    H    PHE  65           H        PHE  65   8.887  -5.508  -1.351
  490    HA   PHE  65           HA       PHE  65   7.157  -3.236  -1.170
  491   1HB   PHE  65           HB2      PHE  65  10.138  -3.518  -0.605
  492   2HB   PHE  65           HB3      PHE  65   9.228  -2.042  -0.299
  493    HD1  PHE  65           HD1      PHE  65  10.592  -4.600   1.492
  494    HD2  PHE  65           HD2      PHE  65   6.752  -2.720   0.877
  495    HE1  PHE  65           HE1      PHE  65   9.776  -5.359   3.757
  496    HE2  PHE  65           HE2      PHE  65   5.976  -3.586   3.051
  497    HZ   PHE  65           HZ       PHE  65   7.518  -4.974   4.453
  498    H    ASP  66           H        ASP  66   9.757  -4.022  -3.521
  499    HA   ASP  66           HA       ASP  66   9.783  -1.375  -4.634
  500   1HB   ASP  66           HB2      ASP  66  11.439  -3.502  -4.803
  501   2HB   ASP  66           HB3      ASP  66  10.542  -3.764  -6.296
  502    H    ILE  67           H        ILE  67   8.096  -4.409  -5.372
  503    HA   ILE  67           HA       ILE  67   6.776  -3.487  -7.769
  504    HB   ILE  67           HB       ILE  67   6.793  -5.878  -5.950
  505   1HG1  ILE  67           HG1      ILE  67   6.741  -5.764  -8.978
  506   2HG1  ILE  67           HG1      ILE  67   8.201  -5.329  -8.085
  507   1HG2  ILE  67           HG2      ILE  67   4.495  -5.434  -7.871
  508   2HG2  ILE  67           HG2      ILE  67   4.948  -6.992  -7.138
  509   3HG2  ILE  67           HG2      ILE  67   4.415  -5.677  -6.103
  510   1HD1  ILE  67           HD1      ILE  67   6.812  -8.034  -7.889
  511   2HD1  ILE  67           HD1      ILE  67   8.284  -7.666  -8.807
  512   3HD1  ILE  67           HD1      ILE  67   8.295  -7.546  -7.041
  513    H    LEU  68           H        LEU  68   5.895  -3.712  -4.397
  514    HA   LEU  68           HA       LEU  68   3.108  -3.047  -4.704
  515   1HB   LEU  68           HB2      LEU  68   3.984  -4.349  -2.748
  516   2HB   LEU  68           HB3      LEU  68   4.944  -2.950  -2.259
  517    HG   LEU  68           HG       LEU  68   2.775  -1.645  -2.008
  518   1HD1  LEU  68           HD1      LEU  68   1.534  -4.431  -2.214
  519   2HD1  LEU  68           HD1      LEU  68   0.701  -2.915  -1.821
  520   3HD1  LEU  68           HD1      LEU  68   1.349  -3.168  -3.447
  521   1HD2  LEU  68           HD2      LEU  68   3.929  -2.644  -0.081
  522   2HD2  LEU  68           HD2      LEU  68   2.162  -2.797   0.077
  523   3HD2  LEU  68           HD2      LEU  68   3.115  -4.194  -0.423
  524    H    VAL  69           H        VAL  69   6.017  -1.319  -3.443
  525    HA   VAL  69           HA       VAL  69   4.610   1.131  -3.138
  526    HB   VAL  69           HB       VAL  69   6.883   0.416  -2.142
  527   1HG1  VAL  69           HG1      VAL  69   7.922   2.002  -4.543
  528   2HG1  VAL  69           HG1      VAL  69   8.868   1.290  -3.221
  529   3HG1  VAL  69           HG1      VAL  69   8.073   0.247  -4.408
  530   1HG2  VAL  69           HG2      VAL  69   5.731   2.445  -1.569
  531   2HG2  VAL  69           HG2      VAL  69   7.471   2.740  -1.732
  532   3HG2  VAL  69           HG2      VAL  69   6.360   3.255  -3.026
  533    H    GLY  70           H        GLY  70   6.255  -0.323  -5.949
  534   1HA   GLY  70           HA2      GLY  70   6.143   1.880  -7.704
  535   2HA   GLY  70           HA3      GLY  70   6.028   0.166  -8.163
  536    H    GLN  71           H        GLN  71   3.689  -0.712  -7.077
  537    HA   GLN  71           HA       GLN  71   1.721   0.507  -8.800
  538   1HB   GLN  71           HB2      GLN  71   1.515  -1.541  -6.564
  539   2HB   GLN  71           HB3      GLN  71   0.158  -1.057  -7.578
  540   1HG   GLN  71           HG2      GLN  71   2.548  -1.810  -9.156
  541   2HG   GLN  71           HG3      GLN  71   2.006  -3.108  -8.095
  542   1HE2  GLN  71           HE2      GLN  71   1.964  -3.171 -11.010
  543   2HE2  GLN  71           HE2      GLN  71   0.263  -3.338 -11.429
  544    H    ILE  72           H        ILE  72   2.644   1.129  -5.437
  545    HA   ILE  72           HA       ILE  72   0.172   2.498  -4.739
  546    HB   ILE  72           HB       ILE  72   2.972   2.411  -3.585
  547   1HG1  ILE  72           HG1      ILE  72   0.256   1.684  -2.408
  548   2HG1  ILE  72           HG1      ILE  72   1.289   0.536  -3.257
  549   1HG2  ILE  72           HG2      ILE  72   0.711   4.157  -2.541
  550   2HG2  ILE  72           HG2      ILE  72   2.254   3.847  -1.712
  551   3HG2  ILE  72           HG2      ILE  72   2.250   4.730  -3.220
  552   1HD1  ILE  72           HD1      ILE  72   1.950   1.961  -0.645
  553   2HD1  ILE  72           HD1      ILE  72   1.642   0.237  -0.895
  554   3HD1  ILE  72           HD1      ILE  72   3.104   0.967  -1.563
  555    H    ASP  73           H        ASP  73   3.281   3.381  -6.296
  556    HA   ASP  73           HA       ASP  73   2.776   6.201  -6.173
  557   1HB   ASP  73           HB2      ASP  73   4.990   4.810  -6.689
  558   2HB   ASP  73           HB3      ASP  73   4.455   4.983  -8.364
  559    H    ASP  74           H        ASP  74   2.220   3.640  -8.600
  560    HA   ASP  74           HA       ASP  74   1.075   5.306 -10.578
  561   1HB   ASP  74           HB2      ASP  74   1.758   2.667 -10.455
  562   2HB   ASP  74           HB3      ASP  74   0.015   2.507 -10.278
  563    H    ALA  75           H        ALA  75  -0.447   3.498  -7.888
  564    HA   ALA  75           HA       ALA  75  -3.115   4.286  -8.472
  565   1HB   ALA  75           HB1      ALA  75  -2.840   4.012  -5.621
  566   2HB   ALA  75           HB2      ALA  75  -3.544   2.871  -6.780
  567   3HB   ALA  75           HB3      ALA  75  -1.825   2.785  -6.377
  568    H    LEU  76           H        LEU  76  -0.514   5.851  -6.670
  569    HA   LEU  76           HA       LEU  76  -2.199   7.979  -5.652
  570   1HB   LEU  76           HB2      LEU  76   0.750   7.443  -5.840
  571   2HB   LEU  76           HB3      LEU  76   0.286   9.137  -5.783
  572    HG   LEU  76           HG       LEU  76  -0.645   7.074  -3.746
  573   1HD1  LEU  76           HD1      LEU  76   1.524   9.198  -3.662
  574   2HD1  LEU  76           HD1      LEU  76   1.007   8.194  -2.277
  575   3HD1  LEU  76           HD1      LEU  76   1.787   7.435  -3.686
  576   1HD2  LEU  76           HD2      LEU  76  -2.162   9.024  -3.883
  577   2HD2  LEU  76           HD2      LEU  76  -1.170   9.169  -2.431
  578   3HD2  LEU  76           HD2      LEU  76  -0.769  10.132  -3.863
  579    H    LYS  77           H        LYS  77  -0.501   7.361  -8.670
  580    HA   LYS  77           HA       LYS  77  -0.631  10.040  -9.645
  581   1HB   LYS  77           HB2      LYS  77   0.552   7.646 -10.405
  582   2HB   LYS  77           HB3      LYS  77  -0.735   7.804 -11.606
  583   1HG   LYS  77           HG2      LYS  77   0.078  10.095 -12.126
  584   2HG   LYS  77           HG3      LYS  77   1.353   9.923 -10.888
  585   1HD   LYS  77           HD2      LYS  77   2.368   8.072 -12.068
  586   2HD   LYS  77           HD3      LYS  77   0.978   7.955 -13.174
  587   1HE   LYS  77           HE2      LYS  77   1.492  10.400 -13.811
  588   2HE   LYS  77           HE3      LYS  77   3.057  10.166 -13.005
  589   1HZ   LYS  77           HZ1      LYS  77   3.155   9.676 -15.375
  590   2HZ   LYS  77           HZ2      LYS  77   3.446   8.304 -14.498
  591   3HZ   LYS  77           HZ3      LYS  77   1.984   8.526 -15.216
  592    H    LEU  78           H        LEU  78  -3.124   7.731  -9.161
  593    HA   LEU  78           HA       LEU  78  -4.810   8.620 -11.401
  594   1HB   LEU  78           HB2      LEU  78  -5.233   6.655  -9.092
  595   2HB   LEU  78           HB3      LEU  78  -6.444   7.002 -10.308
  596    HG   LEU  78           HG       LEU  78  -3.671   5.946 -11.005
  597   1HD1  LEU  78           HD1      LEU  78  -6.237   4.361 -10.677
  598   2HD1  LEU  78           HD1      LEU  78  -4.666   3.728 -11.180
  599   3HD1  LEU  78           HD1      LEU  78  -4.898   4.339  -9.535
  600   1HD2  LEU  78           HD2      LEU  78  -4.870   7.001 -12.887
  601   2HD2  LEU  78           HD2      LEU  78  -4.804   5.245 -13.093
  602   3HD2  LEU  78           HD2      LEU  78  -6.306   6.002 -12.541
  603    H    ALA  79           H        ALA  79  -5.081   8.422  -7.811
  604    HA   ALA  79           HA       ALA  79  -7.173  10.378  -7.697
  605   1HB   ALA  79           HB1      ALA  79  -5.428   8.932  -5.808
  606   2HB   ALA  79           HB2      ALA  79  -5.779  10.588  -5.293
  607   3HB   ALA  79           HB3      ALA  79  -7.114   9.485  -5.610
  608    H    ASN  80           H        ASN  80  -3.639  10.790  -7.541
  609    HA   ASN  80           HA       ASN  80  -3.722  13.592  -6.933
  610   1HB   ASN  80           HB2      ASN  80  -1.647  12.151  -6.882
  611   2HB   ASN  80           HB3      ASN  80  -1.645  12.196  -8.659
  612   1HD2  ASN  80           HD2      ASN  80   0.339  13.417  -8.845
  613   2HD2  ASN  80           HD2      ASN  80   0.406  15.079  -8.287
  614    H    GLU  81           H        GLU  81  -4.299  11.854  -9.921
  615    HA   GLU  81           HA       GLU  81  -4.444  14.438 -11.417
  616   1HB   GLU  81           HB2      GLU  81  -4.428  11.558 -12.154
  617   2HB   GLU  81           HB3      GLU  81  -5.655  12.479 -12.991
  618   1HG   GLU  81           HG2      GLU  81  -3.525  14.188 -13.283
  619   2HG   GLU  81           HG3      GLU  81  -2.689  12.635 -13.243
  620    H    GLY  82           H        GLY  82  -6.449  12.349  -9.550
  621   1HA   GLY  82           HA2      GLY  82  -8.485  13.464  -8.667
  622   2HA   GLY  82           HA3      GLY  82  -8.861  13.965 -10.315
  623    H    LYS  83           H        LYS  83  -7.626  10.975 -10.788
  624    HA   LYS  83           HA       LYS  83 -10.189   9.608 -10.955
  625   1HB   LYS  83           HB2      LYS  83  -7.305   8.829 -11.488
  626   2HB   LYS  83           HB3      LYS  83  -8.649   7.703 -11.701
  627   1HG   LYS  83           HG2      LYS  83  -9.631   8.956 -13.431
  628   2HG   LYS  83           HG3      LYS  83  -8.669  10.399 -13.052
  629   1HD   LYS  83           HD2      LYS  83  -6.587   9.062 -13.624
  630   2HD   LYS  83           HD3      LYS  83  -7.647   7.799 -14.283
  631   1HE   LYS  83           HE2      LYS  83  -8.019  10.704 -15.067
  632   2HE   LYS  83           HE3      LYS  83  -6.687   9.803 -15.794
  633   1HZ   LYS  83           HZ1      LYS  83  -8.825   9.777 -17.042
  634   2HZ   LYS  83           HZ2      LYS  83  -8.188   8.291 -16.742
  635   3HZ   LYS  83           HZ3      LYS  83  -9.470   8.826 -15.859
  636    H    VAL  84           H        VAL  84  -9.690  10.403  -8.268
  637    HA   VAL  84           HA       VAL  84  -8.884   8.637  -6.429
  638    HB   VAL  84           HB       VAL  84 -10.043  10.753  -6.084
  639   1HG1  VAL  84           HG1      VAL  84 -12.579   9.139  -6.364
  640   2HG1  VAL  84           HG1      VAL  84 -12.430  10.842  -5.897
  641   3HG1  VAL  84           HG1      VAL  84 -11.991  10.346  -7.550
  642   1HG2  VAL  84           HG2      VAL  84  -9.579   9.379  -4.215
  643   2HG2  VAL  84           HG2      VAL  84 -11.237   9.978  -4.003
  644   3HG2  VAL  84           HG2      VAL  84 -10.983   8.320  -4.527
  645    H    LYS  85           H        LYS  85 -11.757   8.100  -8.481
  646    HA   LYS  85           HA       LYS  85 -12.600   5.621  -7.374
  647   1HB   LYS  85           HB2      LYS  85 -12.690   6.824 -10.171
  648   2HB   LYS  85           HB3      LYS  85 -13.174   5.153  -9.916
  649   1HG   LYS  85           HG2      LYS  85 -15.168   5.786  -9.346
  650   2HG   LYS  85           HG3      LYS  85 -14.527   6.492  -7.860
  651   1HD   LYS  85           HD2      LYS  85 -14.466   8.670  -8.770
  652   2HD   LYS  85           HD3      LYS  85 -14.508   8.070 -10.460
  653   1HE   LYS  85           HE2      LYS  85 -16.707   7.133 -10.165
  654   2HE   LYS  85           HE3      LYS  85 -16.730   7.558  -8.446
  655   1HZ   LYS  85           HZ1      LYS  85 -17.941   9.064 -10.029
  656   2HZ   LYS  85           HZ2      LYS  85 -16.921   9.800  -8.967
  657   3HZ   LYS  85           HZ3      LYS  85 -16.471   9.602 -10.544
  658    H    GLU  86           H        GLU  86 -10.343   6.150 -10.145
  659    HA   GLU  86           HA       GLU  86 -10.026   3.332 -10.562
  660   1HB   GLU  86           HB2      GLU  86  -8.181   5.615 -11.273
  661   2HB   GLU  86           HB3      GLU  86  -8.093   4.006 -11.961
  662   1HG   GLU  86           HG2      GLU  86 -10.593   5.730 -12.262
  663   2HG   GLU  86           HG3      GLU  86  -9.197   5.950 -13.307
  664    H    ALA  87           H        ALA  87  -8.492   5.711  -8.437
  665    HA   ALA  87           HA       ALA  87  -6.197   4.167  -7.672
  666   1HB   ALA  87           HB1      ALA  87  -6.981   5.692  -5.438
  667   2HB   ALA  87           HB2      ALA  87  -5.862   6.188  -6.712
  668   3HB   ALA  87           HB3      ALA  87  -7.568   6.632  -6.815
  669    H    GLN  88           H        GLN  88  -9.489   4.438  -6.337
  670    HA   GLN  88           HA       GLN  88  -9.158   2.550  -4.224
  671   1HB   GLN  88           HB2      GLN  88 -10.695   4.388  -4.275
  672   2HB   GLN  88           HB3      GLN  88 -11.563   3.760  -5.656
  673   1HG   GLN  88           HG2      GLN  88 -11.522   2.435  -2.912
  674   2HG   GLN  88           HG3      GLN  88 -12.670   3.669  -3.417
  675   1HE2  GLN  88           HE2      GLN  88 -14.669   2.840  -3.970
  676   2HE2  GLN  88           HE2      GLN  88 -14.841   1.252  -4.711
  677    H    ALA  89           H        ALA  89 -10.238   2.197  -7.626
  678    HA   ALA  89           HA       ALA  89 -10.934  -0.570  -7.470
  679   1HB   ALA  89           HB1      ALA  89 -10.325  -0.413 -10.024
  680   2HB   ALA  89           HB2      ALA  89 -11.699   0.525  -9.406
  681   3HB   ALA  89           HB3      ALA  89 -10.137   1.316  -9.705
  682    H    ALA  90           H        ALA  90  -7.853   1.015  -8.496
  683    HA   ALA  90           HA       ALA  90  -6.455  -1.468  -8.781
  684   1HB   ALA  90           HB1      ALA  90  -5.530   1.414  -8.485
  685   2HB   ALA  90           HB2      ALA  90  -4.422   0.043  -8.728
  686   3HB   ALA  90           HB3      ALA  90  -5.630   0.434  -9.970
  687    H    ALA  91           H        ALA  91  -7.374   0.327  -5.897
  688    HA   ALA  91           HA       ALA  91  -5.235  -0.595  -4.266
  689   1HB   ALA  91           HB1      ALA  91  -6.317   0.571  -2.765
  690   2HB   ALA  91           HB2      ALA  91  -7.702   0.777  -3.838
  691   3HB   ALA  91           HB3      ALA  91  -7.655  -0.604  -2.726
  692    H    GLU  92           H        GLU  92  -8.142  -2.288  -5.520
  693    HA   GLU  92           HA       GLU  92  -7.840  -4.634  -3.910
  694   1HB   GLU  92           HB2      GLU  92  -8.983  -4.076  -6.654
  695   2HB   GLU  92           HB3      GLU  92  -8.896  -5.709  -6.054
  696   1HG   GLU  92           HG2      GLU  92 -10.093  -3.593  -4.249
  697   2HG   GLU  92           HG3      GLU  92 -11.036  -4.116  -5.636
  698    H    GLN  93           H        GLN  93  -6.011  -3.449  -6.763
  699    HA   GLN  93           HA       GLN  93  -4.729  -6.014  -7.226
  700   1HB   GLN  93           HB2      GLN  93  -3.702  -3.226  -7.901
  701   2HB   GLN  93           HB3      GLN  93  -3.116  -4.724  -8.586
  702   1HG   GLN  93           HG2      GLN  93  -6.037  -3.948  -8.958
  703   2HG   GLN  93           HG3      GLN  93  -4.770  -3.203  -9.922
  704   1HE2  GLN  93           HE2      GLN  93  -5.302  -6.689  -8.841
  705   2HE2  GLN  93           HE2      GLN  93  -5.097  -7.258 -10.487
  706    H    LEU  94           H        LEU  94  -4.114  -3.310  -5.033
  707    HA   LEU  94           HA       LEU  94  -1.400  -4.138  -4.405
  708   1HB   LEU  94           HB2      LEU  94  -3.401  -2.605  -2.689
  709   2HB   LEU  94           HB3      LEU  94  -1.652  -2.669  -2.456
  710    HG   LEU  94           HG       LEU  94  -3.090  -1.483  -4.881
  711   1HD1  LEU  94           HD1      LEU  94  -1.526  -0.178  -2.638
  712   2HD1  LEU  94           HD1      LEU  94  -2.149   0.649  -4.083
  713   3HD1  LEU  94           HD1      LEU  94  -3.285  -0.051  -2.928
  714   1HD2  LEU  94           HD2      LEU  94  -0.948  -2.431  -5.593
  715   2HD2  LEU  94           HD2      LEU  94  -0.832  -0.676  -5.522
  716   3HD2  LEU  94           HD2      LEU  94  -0.122  -1.644  -4.218
  717    H    LYS  95           H        LYS  95  -4.567  -5.294  -3.549
  718    HA   LYS  95           HA       LYS  95  -3.771  -6.521  -1.126
  719   1HB   LYS  95           HB2      LYS  95  -6.104  -5.856  -2.074
  720   2HB   LYS  95           HB3      LYS  95  -6.047  -7.361  -3.002
  721   1HG   LYS  95           HG2      LYS  95  -6.050  -8.695  -0.975
  722   2HG   LYS  95           HG3      LYS  95  -5.915  -7.220   0.029
  723   1HD   LYS  95           HD2      LYS  95  -8.016  -6.355  -0.983
  724   2HD   LYS  95           HD3      LYS  95  -8.174  -7.839  -1.943
  725   1HE   LYS  95           HE2      LYS  95  -8.374  -9.159   0.137
  726   2HE   LYS  95           HE3      LYS  95  -8.121  -7.684   1.094
  727   1HZ   LYS  95           HZ1      LYS  95 -10.133  -6.831  -0.249
  728   2HZ   LYS  95           HZ2      LYS  95 -10.443  -8.401  -0.556
  729   3HZ   LYS  95           HZ3      LYS  95 -10.411  -7.863   1.005
  730    H    THR  96           H        THR  96  -3.262  -7.542  -4.525
  731    HA   THR  96           HA       THR  96  -3.172 -10.368  -3.888
  732    HB   THR  96           HB       THR  96  -2.482 -10.764  -5.937
  733    HG1  THR  96           HG1      THR  96  -1.164  -9.022  -7.140
  734   1HG2  THR  96           HG2      THR  96  -3.153  -7.970  -6.830
  735   2HG2  THR  96           HG2      THR  96  -3.409  -9.487  -7.676
  736   3HG2  THR  96           HG2      THR  96  -4.433  -9.078  -6.279
  737    H    THR  97           H        THR  97  -0.850  -7.664  -4.230
  738    HA   THR  97           HA       THR  97   1.272  -9.359  -3.535
  739    HB   THR  97           HB       THR  97   0.864  -6.345  -3.450
  740    HG1  THR  97           HG1      THR  97   1.196  -6.459  -5.506
  741   1HG2  THR  97           HG2      THR  97   3.457  -7.951  -3.360
  742   2HG2  THR  97           HG2      THR  97   3.389  -6.243  -3.860
  743   3HG2  THR  97           HG2      THR  97   2.879  -6.693  -2.236
  744    H    ARG  98           H        ARG  98  -1.098  -7.794  -1.495
  745    HA   ARG  98           HA       ARG  98   0.492  -8.575   0.890
  746   1HB   ARG  98           HB2      ARG  98  -0.857  -7.351   2.157
  747   2HB   ARG  98           HB3      ARG  98  -1.264  -6.527   0.634
  748   1HG   ARG  98           HG2      ARG  98  -3.259  -8.013   0.447
  749   2HG   ARG  98           HG3      ARG  98  -2.748  -8.835   1.912
  750   1HD   ARG  98           HD2      ARG  98  -3.093  -6.774   3.209
  751   2HD   ARG  98           HD3      ARG  98  -4.076  -6.212   1.816
  752    HE   ARG  98           HE       ARG  98  -4.819  -8.783   2.043
  753   1HH1  ARG  98           HH2      ARG  98  -4.898  -6.349   4.557
  754   2HH1  ARG  98           HH2      ARG  98  -5.570  -7.385   5.766
  755   1HH2  ARG  98           HH1      ARG  98  -5.654 -10.216   3.585
  756   2HH2  ARG  98           HH1      ARG  98  -6.128  -9.634   5.136
  757    H    ASN  99           H        ASN  99  -1.617 -10.242  -1.296
  758    HA   ASN  99           HA       ASN  99  -2.249 -12.213   0.870
  759   1HB   ASN  99           HB2      ASN  99  -4.162 -11.200  -0.422
  760   2HB   ASN  99           HB3      ASN  99  -3.558 -12.015  -1.868
  761   1HD2  ASN  99           HD2      ASN  99  -5.476 -13.459  -2.002
  762   2HD2  ASN  99           HD2      ASN  99  -5.664 -14.702  -0.778
  763    H    ALA 100           H        ALA 100  -1.469 -12.202  -2.620
  764    HA   ALA 100           HA       ALA 100  -0.447 -14.896  -2.696
  765   1HB   ALA 100           HB1      ALA 100  -0.663 -12.594  -4.521
  766   2HB   ALA 100           HB2      ALA 100   0.901 -13.397  -4.662
  767   3HB   ALA 100           HB3      ALA 100  -0.589 -14.334  -4.884
  768    H    TYR 101           H        TYR 101   1.320 -11.663  -2.670
  769    HA   TYR 101           HA       TYR 101   3.687 -13.166  -2.360
  770   1HB   TYR 101           HB2      TYR 101   3.242 -10.553  -3.025
  771   2HB   TYR 101           HB3      TYR 101   3.770 -10.371  -1.355
  772    HD1  TYR 101           HD1      TYR 101   5.244 -13.110  -3.517
  773    HD2  TYR 101           HD2      TYR 101   5.687  -9.092  -1.987
  774    HE1  TYR 101           HE1      TYR 101   7.567 -13.114  -4.233
  775    HE2  TYR 101           HE2      TYR 101   8.116  -9.211  -2.665
  776    HH   TYR 101           HH       TYR 101   9.675 -10.237  -3.902
  777    H    HIS 102           HN       HIS 102   1.390 -12.078  -0.022
  778    HA   HIS 102           HA       HIS 102   3.112 -12.375   2.244
  779   1HB   HIS 102           HB2      HIS 102   0.168 -12.363   1.760
  780   2HB   HIS 102           HB3      HIS 102   0.678 -13.241   3.154
  781    HD1  HIS 102           HD1      HIS 102  -0.949 -11.309   4.180
  782    HD2  HIS 102           HD2      HIS 102   2.864 -10.127   2.888
  783    HE1  HIS 102           HE1      HIS 102  -0.457  -9.141   5.365
  784    H    GLN 103           H        GLN 103   1.114 -14.809   0.325
  785    HA   GLN 103           HA       GLN 103   1.699 -16.933   2.120
  786   1HB   GLN 103           HB2      GLN 103   1.682 -17.127  -0.926
  787   2HB   GLN 103           HB3      GLN 103   1.724 -18.458   0.219
  788   1HG   GLN 103           HG2      GLN 103  -0.558 -17.368   1.088
  789   2HG   GLN 103           HG3      GLN 103  -0.590 -16.760  -0.586
  790   1HE2  GLN 103           HE2      GLN 103  -1.350 -19.485   1.360
  791   2HE2  GLN 103           HE2      GLN 103  -1.212 -20.712   0.109
  792    H    LYS 104           H        LYS 104   3.803 -15.460  -0.412
  793    HA   LYS 104           HA       LYS 104   5.759 -17.607  -0.194
  794   1HB   LYS 104           HB2      LYS 104   6.523 -14.784  -0.948
  795   2HB   LYS 104           HB3      LYS 104   7.277 -16.303  -1.417
  796   1HG   LYS 104           HG2      LYS 104   4.680 -15.102  -2.389
  797   2HG   LYS 104           HG3      LYS 104   6.192 -15.351  -3.277
  798   1HD   LYS 104           HD2      LYS 104   5.812 -17.831  -3.089
  799   2HD   LYS 104           HD3      LYS 104   4.194 -17.474  -2.410
  800   1HE   LYS 104           HE2      LYS 104   3.404 -16.514  -4.362
  801   2HE   LYS 104           HE3      LYS 104   4.996 -15.919  -4.839
  802   1HZ   LYS 104           HZ1      LYS 104   5.615 -18.029  -5.599
  803   2HZ   LYS 104           HZ2      LYS 104   4.263 -18.759  -4.998
  804   3HZ   LYS 104           HZ3      LYS 104   4.145 -17.701  -6.255
  805    H    TYR 105           H        TYR 105   5.269 -14.446   1.336
  806    HA   TYR 105           HA       TYR 105   7.738 -14.806   2.934
  807   1HB   TYR 105           HB2      TYR 105   6.725 -12.455   1.341
  808   2HB   TYR 105           HB3      TYR 105   8.079 -12.370   2.468
  809    HD1  TYR 105           HD1      TYR 105   7.845 -12.068  -0.739
  810    HD2  TYR 105           HD2      TYR 105   9.413 -15.084   1.943
  811    HE1  TYR 105           HE1      TYR 105   9.630 -12.707  -2.383
  812    HE2  TYR 105           HE2      TYR 105  11.008 -15.786   0.243
  813    HH   TYR 105           HH       TYR 105  12.210 -13.910  -1.848
  814    H    ARG 106           H        ARG 106   4.896 -15.254   3.775
  815    HA   ARG 106           HA       ARG 106   4.901 -13.987   6.153
  816   1HB   ARG 106           HB2      ARG 106   4.646 -12.034   5.389
  817   2HB   ARG 106           HB3      ARG 106   3.268 -12.606   4.308
  818   1HG   ARG 106           HG2      ARG 106   3.384 -11.831   7.117
  819   2HG   ARG 106           HG3      ARG 106   2.161 -11.413   5.924
  820   1HD   ARG 106           HD2      ARG 106   1.715 -14.081   6.332
  821   2HD   ARG 106           HD3      ARG 106   2.527 -13.564   7.868
  822    HE   ARG 106           HE       ARG 106   0.250 -11.985   7.026
  823   1HH1  ARG 106           HH2      ARG 106   1.533 -14.775   8.779
  824   2HH1  ARG 106           HH2      ARG 106   0.186 -14.969   9.844
  825   1HH2  ARG 106           HH1      ARG 106  -1.699 -12.344   8.310
  826   2HH2  ARG 106           HH1      ARG 106  -1.739 -13.584   9.511
  827    HHA  HEM 107           HGM      HEM 107   2.334  -9.411   9.085
  828    HHB  HEM 107           HDM      HEM 107  -1.686  -5.569   6.019
  829    HHC  HEM 107           HAM      HEM 107   2.316  -5.623   1.005
  830    HHD  HEM 107           HBM      HEM 107   6.418  -9.439   4.239
  831   1HMA  HEM 107           HM8      HEM 107  -1.677  -6.140   9.440
  832   2HMA  HEM 107           HM8      HEM 107  -2.746  -6.429   7.988
  833   3HMA  HEM 107           HM8      HEM 107  -2.345  -7.759   9.139
  834   1HAA  HEM 107           HP7      HEM 107   0.999  -8.495  10.306
  835   2HAA  HEM 107           HP7      HEM 107   0.074  -9.856   9.977
  836   1HBA  HEM 107           HP7      HEM 107  -1.591  -7.597  11.021
  837   2HBA  HEM 107           HP7      HEM 107   0.034  -7.278  11.560
  838   1HMB  HEM 107           HM1      HEM 107  -1.732  -3.646   4.768
  839   2HMB  HEM 107           HM1      HEM 107  -1.898  -3.178   3.088
  840   3HMB  HEM 107           HM1      HEM 107  -2.776  -4.598   3.706
  841    HAB  HEM 107           HV2      HEM 107   0.456  -4.822   0.331
  842   1HBB  HEM 107           HV2      HEM 107  -1.958  -3.953   0.983
  843   2HBB  HEM 107           HV2      HEM 107  -0.961  -3.086  -0.205
  844   1HMC  HEM 107           HM3      HEM 107   4.603  -5.747  -0.139
  845   2HMC  HEM 107           HM3      HEM 107   5.288  -7.325  -0.593
  846   3HMC  HEM 107           HM3      HEM 107   3.540  -7.158  -0.366
  847    HAC  HEM 107           HV4      HEM 107   7.464  -8.578   2.440
  848   1HBC  HEM 107           HV4      HEM 107   7.525  -6.692   0.758
  849   2HBC  HEM 107           HV4      HEM 107   8.402  -8.170   0.276
  850   1HMD  HEM 107           HM5      HEM 107   7.470  -9.817   7.227
  851   2HMD  HEM 107           HM5      HEM 107   6.536 -11.273   7.724
  852   3HMD  HEM 107           HM5      HEM 107   7.033 -11.061   6.010
  853   1HAD  HEM 107           HP6      HEM 107   4.910 -11.691   9.020
  854   2HAD  HEM 107           HP6      HEM 107   3.545 -11.020   9.192
  855   1HBD  HEM 107           HP6      HEM 107   4.974  -8.851   9.953
  856   2HBD  HEM 107           HP6      HEM 107   6.036 -10.179  10.508