NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
376652 |
1fo7   |
4641 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fo7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 9.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 6.538
_Stereo_assign_list.Total_e_high_states 248.539
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 36 LEU QB 72 no 70.0 61.0 0.190 0.312 0.122 16 6 no 0.800 0 7
1 36 LEU QD 62 no 83.3 99.3 2.522 2.539 0.017 18 8 no 0.420 0 0
1 37 GLY QA 128 no 100.0 98.3 0.041 0.042 0.001 6 1 no 0.267 0 0
1 38 GLY QA 110 no 100.0 100.0 0.131 0.131 0.000 9 0 no 0.043 0 0
1 39 TYR QB 107 no 100.0 99.9 1.331 1.332 0.001 10 3 no 0.142 0 0
1 40 MET QB 57 no 100.0 99.9 1.237 1.237 0.001 18 4 no 0.058 0 0
1 40 MET QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LEU QB 54 no 100.0 99.9 4.967 4.972 0.005 19 9 no 0.095 0 0
1 41 LEU QD 5 no 100.0 100.0 10.598 10.598 0.001 40 20 no 0.034 0 0
1 42 GLY QA 78 no 63.3 91.1 0.041 0.045 0.004 14 5 no 0.520 0 1
1 43 SER QB 94 no 100.0 100.0 4.382 4.384 0.002 11 3 no 0.051 0 0
1 45 MET QB 77 no 100.0 100.0 2.238 2.239 0.001 14 5 no 0.050 0 0
1 45 MET QG 51 no 50.0 84.9 0.658 0.775 0.117 20 9 no 0.892 0 2
1 46 SER QB 113 no 100.0 99.8 0.397 0.398 0.001 8 0 no 0.091 0 0
1 47 ARG QB 104 no 96.7 96.8 0.062 0.064 0.002 11 7 no 0.175 0 0
1 48 PRO QB 26 no 100.0 99.9 4.607 4.612 0.005 27 18 no 0.175 0 0
1 48 PRO QD 120 no 100.0 100.0 3.018 3.018 0.000 8 5 no 0.031 0 0
1 48 PRO QG 118 no 100.0 99.9 0.940 0.941 0.001 8 4 no 0.070 0 0
1 49 ILE QG 75 no 100.0 100.0 0.147 0.147 0.000 14 2 no 0.000 0 0
1 50 ILE QG 6 no 100.0 99.9 0.976 0.978 0.001 36 17 no 0.059 0 0
1 51 HIS QB 93 no 100.0 100.0 0.203 0.203 0.000 11 3 no 0.000 0 0
1 52 PHE QB 50 no 100.0 99.0 0.159 0.161 0.002 20 9 no 0.217 0 0
1 53 GLY QA 111 no 100.0 99.9 0.558 0.558 0.000 9 1 no 0.044 0 0
1 54 SER QB 106 no 100.0 100.0 0.019 0.019 0.000 10 1 no 0.249 0 0
1 56 TYR QB 71 no 36.7 76.0 0.037 0.048 0.012 16 6 no 0.242 0 0
1 57 GLU QB 35 no 100.0 98.4 1.195 1.215 0.020 24 11 no 0.300 0 0
1 57 GLU QG 32 no 83.3 76.1 1.141 1.499 0.358 25 12 yes 1.012 1 15
1 58 ASP QB 97 no 100.0 100.0 0.258 0.258 0.000 11 4 no 0.021 0 0
1 59 ARG QB 125 no 93.3 91.3 1.228 1.345 0.117 7 3 no 0.991 0 4
1 59 ARG QD 153 no 43.3 25.9 0.049 0.190 0.141 1 0 yes 1.073 1 6
1 59 ARG QG 69 no 33.3 9.9 0.007 0.073 0.065 16 5 no 0.505 0 1
1 60 TYR QB 47 no 63.3 81.4 0.196 0.241 0.045 20 4 no 0.000 0 0
1 61 TYR QB 33 no 100.0 99.7 4.251 4.264 0.013 24 6 no 0.317 0 0
1 62 ARG QB 91 no 53.3 93.5 0.040 0.042 0.003 12 8 no 0.505 0 1
1 62 ARG QD 29 no 90.0 68.4 0.106 0.155 0.049 26 14 no 0.866 0 1
1 62 ARG QG 28 no 90.0 49.2 0.072 0.146 0.074 26 14 yes 1.261 2 4
1 63 GLU QB 124 no 86.7 75.9 1.113 1.467 0.353 7 3 yes 1.513 4 8
1 63 GLU QG 115 no 50.0 38.0 0.086 0.226 0.140 8 3 yes 1.135 1 9
1 64 ASN QB 74 no 100.0 98.9 0.068 0.069 0.001 15 8 no 0.019 0 0
1 64 ASN QD 53 no 100.0 99.9 0.702 0.703 0.001 19 4 no 0.099 0 0
1 65 MET QB 31 no 100.0 100.0 1.212 1.212 0.000 25 10 no 0.032 0 0
1 65 MET QG 39 no 100.0 99.9 0.986 0.988 0.001 23 10 no 0.052 0 0
1 66 HIS QB 114 no 100.0 100.0 0.005 0.005 0.000 8 3 no 0.000 0 0
1 67 ARG QB 64 no 80.0 96.0 0.059 0.061 0.002 18 13 no 0.199 0 0
1 67 ARG QD 55 no 36.7 91.1 0.059 0.065 0.006 19 13 no 0.282 0 0
1 67 ARG QG 56 no 76.7 99.8 0.010 0.011 0.000 19 14 no 0.020 0 0
1 68 TYR QB 109 no 100.0 100.0 1.688 1.689 0.001 10 7 no 0.097 0 0
1 69 PRO QB 10 no 83.3 92.0 0.090 0.098 0.008 33 24 no 0.233 0 0
1 69 PRO QD 30 no 100.0 100.0 0.896 0.896 0.000 26 18 no 0.003 0 0
1 69 PRO QG 36 no 100.0 100.0 0.982 0.982 0.000 24 13 no 0.000 0 0
1 70 ASN QB 20 no 100.0 99.9 2.200 2.203 0.003 27 11 no 0.233 0 0
1 70 ASN QD 76 no 100.0 100.0 0.423 0.423 0.000 14 4 no 0.016 0 0
1 71 GLN QB 18 no 100.0 100.0 2.460 2.460 0.000 28 15 no 0.032 0 0
1 71 GLN QE 44 no 63.3 35.9 0.006 0.017 0.011 21 12 no 0.397 0 0
1 71 GLN QG 12 no 96.7 99.5 0.246 0.247 0.001 31 16 no 0.109 0 0
1 72 VAL QG 3 no 100.0 100.0 23.482 23.488 0.006 63 27 no 0.200 0 0
1 73 TYR QB 46 no 100.0 100.0 3.260 3.262 0.002 20 1 no 0.080 0 0
1 74 TYR QB 144 no 100.0 100.0 0.001 0.001 0.000 2 1 no 0.189 0 0
1 75 ARG QB 147 no 83.3 60.2 0.011 0.018 0.007 2 2 no 0.170 0 0
1 75 ARG QD 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ARG QG 156 no 23.3 100.0 0.012 0.012 0.000 1 1 no 0.000 0 0
1 76 PRO QB 140 no 86.7 28.0 0.000 0.001 0.001 3 3 no 0.085 0 0
1 76 PRO QD 127 no 66.7 100.0 0.065 0.065 0.000 7 4 no 0.000 0 0
1 76 PRO QG 136 no 100.0 99.9 1.273 1.274 0.001 4 2 no 0.065 0 0
1 77 MET QB 138 no 16.7 58.2 0.032 0.055 0.023 3 1 no 0.830 0 1
1 77 MET QG 134 no 53.3 29.1 0.275 0.942 0.668 4 1 yes 1.309 5 33
1 78 ASP QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLU QB 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 ASN QB 108 no 90.0 45.5 0.001 0.002 0.001 10 7 no 0.090 0 0
1 82 ASN QD 103 no 73.3 86.1 0.268 0.311 0.043 11 7 no 0.849 0 7
1 83 GLN QB 137 no 66.7 76.8 0.020 0.025 0.006 4 3 no 0.350 0 0
1 83 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 ASN QB 82 no 100.0 99.9 0.449 0.450 0.001 14 7 no 0.110 0 0
1 84 ASN QD 122 no 100.0 2.0 0.000 0.000 0.000 8 6 no 0.028 0 0
1 85 ASN QB 90 no 93.3 100.0 0.397 0.397 0.000 12 6 no 0.000 0 0
1 85 ASN QD 102 no 100.0 87.9 3.908 4.445 0.537 11 7 yes 1.482 5 18
1 86 PHE QB 73 no 93.3 99.6 0.105 0.106 0.000 16 11 no 0.110 0 0
1 87 VAL QG 4 no 100.0 99.8 15.772 15.806 0.034 42 21 no 0.350 0 0
1 88 HIS QB 92 no 23.3 49.3 0.247 0.501 0.254 11 1 yes 1.433 7 7
1 89 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.000 0 0
1 90 CYS QB 80 no 100.0 100.0 0.690 0.690 0.000 14 6 no 0.012 0 0
1 91 VAL QG 8 no 100.0 98.2 5.533 5.632 0.099 35 19 yes 1.230 2 2
1 92 ASN QB 43 no 50.0 77.6 0.131 0.169 0.038 21 9 no 0.546 0 1
1 92 ASN QD 70 yes 93.3 87.3 0.127 0.146 0.018 16 6 no 0.246 0 0
1 93 ILE QG 100 no 100.0 100.0 2.892 2.892 0.000 11 6 no 0.027 0 0
1 95 ILE QG 22 no 100.0 99.8 0.231 0.232 0.000 27 13 no 0.035 0 0
1 96 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 96 LYS QD 130 no 86.7 99.2 0.734 0.740 0.006 6 3 no 0.408 0 0
1 96 LYS QE 150 no 60.0 84.9 0.128 0.151 0.023 1 0 no 0.684 0 1
1 96 LYS QG 61 no 86.7 89.0 0.213 0.240 0.026 18 8 no 0.460 0 0
1 97 GLN QB 17 no 100.0 99.9 2.487 2.489 0.002 29 10 no 0.076 0 0
1 97 GLN QE 66 no 86.7 85.3 0.757 0.887 0.130 17 9 no 0.957 0 4
1 97 GLN QG 25 no 100.0 99.1 1.250 1.262 0.011 27 15 no 0.510 0 1
1 98 HIS QB 38 no 100.0 100.0 1.499 1.500 0.000 23 9 no 0.043 0 0
1 100 VAL QG 37 no 100.0 100.0 2.204 2.204 0.000 23 7 no 0.051 0 0
1 105 LYS QB 59 no 96.7 98.7 0.791 0.802 0.011 18 6 no 0.510 0 1
1 105 LYS QG 119 no 96.7 88.9 0.524 0.589 0.066 8 5 yes 1.145 1 2
1 106 GLY QA 117 no 96.7 86.1 0.002 0.002 0.000 8 4 no 0.086 0 0
1 107 GLU QB 84 no 100.0 100.0 0.974 0.974 0.000 13 6 no 0.017 0 0
1 107 GLU QG 49 no 90.0 84.6 0.150 0.178 0.027 20 7 no 0.484 0 0
1 108 ASN QB 88 no 73.3 51.5 0.044 0.085 0.041 12 5 no 0.397 0 0
1 108 ASN QD 96 no 90.0 85.7 0.085 0.099 0.014 11 4 no 0.495 0 0
1 109 PHE QB 34 no 100.0 100.0 3.682 3.682 0.000 24 10 no 0.031 0 0
1 111 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 111 LYS QD 142 no 26.7 16.9 0.002 0.010 0.008 2 1 no 0.340 0 0
1 111 LYS QG 85 no 60.0 21.6 0.008 0.039 0.031 13 8 no 0.470 0 0
1 113 ASP QB 42 no 100.0 100.0 0.387 0.387 0.000 22 5 no 0.021 0 0
1 114 VAL QG 9 no 100.0 100.0 19.029 19.030 0.000 34 10 no 0.036 0 0
1 115 LYS QB 121 no 100.0 96.5 0.544 0.564 0.020 8 6 no 0.487 0 0
1 115 LYS QD 149 no 100.0 100.0 1.358 1.358 0.000 1 0 no 0.041 0 0
1 115 LYS QE 123 no 76.7 20.2 0.006 0.032 0.026 8 8 no 0.460 0 0
1 115 LYS QG 81 no 90.0 84.5 0.205 0.243 0.038 14 7 no 0.460 0 0
1 116 MET QB 7 no 86.7 66.3 0.069 0.105 0.035 36 19 no 0.487 0 0
1 116 MET QG 14 no 96.7 96.1 1.987 2.069 0.082 30 13 yes 1.100 1 3
1 117 MET QB 16 no 100.0 95.0 0.463 0.487 0.024 30 21 no 0.487 0 0
1 117 MET QG 13 no 93.3 90.8 0.054 0.060 0.005 31 26 no 0.313 0 0
1 118 GLU QB 60 no 93.3 96.9 0.239 0.246 0.008 18 7 no 0.376 0 0
1 118 GLU QG 65 no 93.3 91.9 3.631 3.950 0.318 17 9 yes 1.455 4 8
1 119 ARG QB 11 no 100.0 99.9 2.441 2.444 0.003 31 16 no 0.077 0 0
1 119 ARG QD 41 no 93.3 88.5 0.074 0.083 0.010 23 11 no 0.423 0 0
1 119 ARG QG 27 no 100.0 99.8 1.020 1.022 0.002 26 12 no 0.175 0 0
1 120 VAL QG 2 no 100.0 100.0 21.526 21.530 0.004 63 23 no 0.117 0 0
1 121 VAL QG 1 no 100.0 100.0 23.919 23.927 0.007 69 37 no 0.233 0 0
1 122 GLU QB 98 no 100.0 100.0 0.625 0.625 0.000 11 5 no 0.007 0 0
1 122 GLU QG 126 no 100.0 100.0 0.507 0.507 0.000 7 4 no 0.000 0 0
1 123 GLN QB 21 no 100.0 100.0 1.700 1.700 0.000 27 12 no 0.019 0 0
1 123 GLN QE 112 no 100.0 100.0 0.238 0.238 0.000 9 2 no 0.008 0 0
1 123 GLN QG 101 no 100.0 100.0 1.541 1.541 0.000 11 7 no 0.000 0 0
1 124 MET QB 63 no 100.0 93.9 6.056 6.452 0.396 18 12 no 0.622 0 1
1 124 MET QG 15 no 100.0 100.0 2.035 2.035 0.000 30 17 no 0.059 0 0
1 125 CYS QB 19 no 93.3 82.7 0.124 0.149 0.026 28 16 no 0.350 0 0
1 126 ILE QG 68 no 83.3 62.1 0.048 0.077 0.029 16 5 no 0.918 0 1
1 128 GLN QB 131 no 36.7 50.4 0.136 0.270 0.134 5 1 yes 1.418 2 2
1 128 GLN QE 129 yes 76.7 75.3 0.383 0.508 0.126 6 3 no 0.892 0 5
1 129 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 130 GLU QB 24 no 100.0 98.0 5.773 5.890 0.117 27 14 no 0.991 0 6
1 130 GLU QG 45 no 90.0 92.5 1.818 1.966 0.148 21 13 no 0.816 0 6
1 131 ARG QB 52 no 100.0 98.1 0.221 0.225 0.004 20 15 no 0.193 0 0
1 131 ARG QD 23 no 86.7 66.9 0.249 0.372 0.123 27 14 no 0.572 0 6
1 131 ARG QG 40 no 50.0 28.1 0.008 0.030 0.021 23 11 no 0.439 0 0
1 132 GLU QB 89 no 100.0 100.0 2.728 2.728 0.000 12 6 no 0.015 0 0
1 132 GLU QG 95 no 66.7 58.3 0.388 0.665 0.277 11 4 no 0.864 0 11
1 133 SER QB 67 no 100.0 95.8 0.371 0.387 0.016 16 4 no 0.563 0 1
1 134 GLN QB 132 no 80.0 77.6 1.203 1.550 0.347 5 3 yes 1.452 6 6
1 134 GLN QE 116 no 93.3 100.0 1.199 1.199 0.000 8 4 no 0.000 0 0
1 134 GLN QG 83 no 46.7 27.1 0.111 0.412 0.300 14 8 yes 1.283 3 9
1 136 TYR QB 48 no 100.0 97.0 0.745 0.768 0.023 20 6 no 0.830 0 1
1 137 TYR QB 58 no 100.0 99.8 0.646 0.647 0.001 18 5 no 0.086 0 0
1 138 GLN QB 105 no 43.3 98.3 0.007 0.007 0.000 10 1 no 0.056 0 0
1 138 GLN QE 133 no 53.3 53.8 0.008 0.016 0.007 4 0 no 0.466 0 0
1 138 GLN QG 135 no 90.0 72.5 0.019 0.026 0.007 4 2 no 0.522 0 2
1 139 ARG QB 87 no 76.7 99.1 0.120 0.121 0.001 12 4 no 0.178 0 0
1 139 ARG QD 145 no 30.0 99.8 0.027 0.027 0.000 2 2 no 0.036 0 0
1 139 ARG QG 86 no 53.3 34.0 0.004 0.013 0.009 12 4 no 0.321 0 0
1 141 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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