NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
390149 |
1nyo   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nyo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 165
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 24.2
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 23.0
_Stereo_assign_list.Model_count 38
_Stereo_assign_list.Total_e_low_states 114.657
_Stereo_assign_list.Total_e_high_states 438.608
_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 2 ASP QB 154 no 68.4 19.8 0.129 0.651 0.522 3 2 no 0.377 0 0
1 3 LEU QB 82 no 100.0 99.9 0.531 0.532 0.001 11 4 no 0.108 0 0
1 3 LEU QD 39 no 55.3 24.2 1.231 5.097 3.866 17 8 yes 2.117 36 87
1 4 VAL QG 23 no 47.4 1.2 0.066 5.667 5.601 22 10 yes 2.288 64 128
1 5 GLY QA 75 no 100.0 97.3 0.075 0.077 0.002 12 10 no 0.444 0 0
1 6 PRO QB 157 no 21.1 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 6 PRO QD 94 no 100.0 100.0 0.402 0.402 0.000 9 2 no 0.000 0 0
1 6 PRO QG 131 no 100.0 97.1 0.162 0.167 0.005 6 4 no 0.150 0 0
1 7 GLY QA 117 no 97.4 98.2 2.236 2.276 0.040 7 4 no 0.033 0 0
1 10 GLU QB 86 no 71.1 86.9 0.340 0.391 0.051 10 3 yes 0.922 0 28
1 11 TYR QB 102 no 100.0 100.0 1.903 1.903 0.000 8 0 no 0.073 0 0
1 15 ASN QB 64 no 86.8 98.3 0.480 0.489 0.009 13 3 no 0.297 0 0
1 15 ASN QD 92 no 86.8 100.0 0.277 0.277 0.000 9 1 no 0.012 0 0
1 16 PRO QB 147 yes 100.0 99.6 0.569 0.572 0.002 3 0 no 0.128 0 0
1 16 PRO QD 93 no 73.7 100.0 0.013 0.013 0.000 9 2 no 0.000 0 0
1 18 GLY QA 108 no 100.0 20.4 0.002 0.010 0.008 8 5 no 0.239 0 0
1 19 PRO QB 142 yes 100.0 99.8 0.226 0.227 0.000 4 2 no 0.061 0 0
1 19 PRO QD 130 no 100.0 100.0 0.003 0.003 0.000 6 4 no 0.239 0 0
1 19 PRO QG 151 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.012 0 0
1 21 SER QB 91 no 92.1 98.2 1.111 1.131 0.020 9 0 no 0.616 0 2
1 22 VAL QG 90 no 57.9 56.7 1.424 2.512 1.089 9 0 yes 2.322 22 22
1 23 GLN QB 136 no 86.8 91.4 0.027 0.030 0.003 5 1 no 0.308 0 0
1 23 GLN QG 128 no 18.4 14.2 0.005 0.032 0.027 6 2 no 0.506 0 1
1 24 GLY QA 127 yes 86.8 83.0 0.402 0.485 0.082 6 2 no 0.584 0 2
1 25 MET QB 77 no 100.0 99.8 2.560 2.566 0.006 11 1 no 0.112 0 0
1 25 MET QG 59 no 100.0 99.4 0.959 0.965 0.006 13 0 no 0.151 0 0
1 26 SER QB 134 no 68.4 70.3 0.037 0.053 0.016 5 0 no 0.304 0 0
1 27 GLN QB 138 no 60.5 67.5 0.331 0.491 0.159 5 3 no 0.960 0 10
1 27 GLN QE 143 no 50.0 27.8 0.072 0.259 0.187 4 4 no 0.960 0 10
1 27 GLN QG 129 no 50.0 21.0 0.007 0.035 0.028 6 3 no 0.263 0 0
1 28 ASP QB 32 yes 97.4 99.3 0.501 0.505 0.004 19 8 no 0.314 0 0
1 29 PRO QB 133 no 100.0 99.3 0.889 0.895 0.006 5 0 no 0.216 0 0
1 29 PRO QD 72 yes 100.0 97.6 0.337 0.345 0.008 12 5 no 0.156 0 0
1 29 PRO QG 150 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.129 0 0
1 30 VAL QG 18 no 89.5 79.4 2.128 2.679 0.551 24 7 yes 1.300 8 21
1 32 VAL QG 52 no 100.0 96.4 5.195 5.389 0.194 15 8 no 0.129 0 0
1 36 ASN QB 81 no 44.7 56.5 0.117 0.208 0.091 11 4 no 0.145 0 0
1 36 ASN QD 107 no 65.8 94.0 0.077 0.082 0.005 8 5 no 0.128 0 0
1 37 ASN QB 14 no 86.8 80.4 0.170 0.211 0.041 26 9 no 0.633 0 1
1 37 ASN QD 153 no 89.5 98.7 0.328 0.332 0.004 3 2 no 0.255 0 0
1 38 PRO QB 164 yes 100.0 99.3 0.371 0.374 0.003 1 0 no 0.157 0 0
1 38 PRO QD 71 no 81.6 57.0 0.014 0.025 0.011 12 3 no 0.292 0 0
1 39 GLU QB 63 no 73.7 71.4 0.394 0.553 0.158 13 2 yes 1.139 5 25
1 39 GLU QG 43 no 100.0 99.2 1.260 1.270 0.010 16 1 no 0.189 0 0
1 40 LEU QB 34 no 100.0 81.5 6.479 7.949 1.470 19 9 no 0.253 0 0
1 40 LEU QD 8 no 73.7 89.7 15.767 17.585 1.818 31 12 yes 1.523 22 41
1 43 LEU QB 50 yes 92.1 97.2 2.319 2.385 0.066 15 2 no 0.719 0 5
1 47 LEU QB 40 yes 100.0 60.0 0.141 0.235 0.094 17 9 no 0.336 0 0
1 47 LEU QD 11 yes 100.0 90.9 21.272 23.394 2.122 29 12 yes 1.754 18 50
1 48 SER QB 100 no 57.9 5.7 0.079 1.403 1.323 9 6 yes 0.874 0 22
1 49 GLY QA 113 no 89.5 17.2 0.069 0.400 0.331 7 2 no 0.120 0 0
1 50 GLN QB 110 yes 100.0 100.0 1.281 1.281 0.000 7 0 no 0.033 0 0
1 50 GLN QG 89 no 100.0 100.0 0.213 0.213 0.000 9 0 no 0.031 0 0
1 51 LEU QB 49 yes 92.1 86.8 1.413 1.627 0.214 15 1 yes 1.148 2 10
1 52 ASN QB 58 no 57.9 24.5 0.241 0.982 0.742 14 8 yes 1.313 15 29
1 52 ASN QD 137 no 50.0 90.6 1.572 1.734 0.163 5 3 no 0.672 0 2
1 53 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 GLN QB 105 yes 94.7 25.9 0.301 1.164 0.863 8 3 no 0.981 0 1
1 54 GLN QG 122 no 28.9 60.3 0.001 0.001 0.001 6 0 no 0.119 0 0
1 55 VAL QG 47 no 50.0 16.2 0.889 5.491 4.601 16 6 yes 2.310 58 107
1 56 ASN QB 98 no 84.2 77.2 2.806 3.636 0.829 9 4 yes 1.692 12 16
1 56 ASN QD 152 no 94.7 99.2 0.462 0.466 0.004 3 2 no 0.366 0 0
1 57 LEU QB 15 yes 84.2 73.5 1.215 1.654 0.439 26 11 no 0.957 0 8
1 58 VAL QG 29 no 50.0 31.3 1.974 6.303 4.329 20 5 yes 1.907 83 160
1 61 LEU QB 22 no 100.0 97.0 3.352 3.455 0.103 22 6 no 0.157 0 0
1 61 LEU QD 6 no 68.4 45.9 3.431 7.484 4.052 35 16 yes 2.222 53 92
1 64 GLY QA 121 no 100.0 98.3 0.372 0.378 0.007 6 0 no 0.183 0 0
1 65 GLN QB 116 no 68.4 53.1 0.353 0.665 0.312 7 4 no 0.000 0 0
1 65 GLN QG 70 yes 100.0 99.3 0.142 0.143 0.001 12 3 no 0.075 0 0
1 66 TYR QB 55 yes 100.0 18.7 0.511 2.739 2.228 14 4 no 0.078 0 0
1 68 VAL QG 26 no 100.0 99.0 26.780 27.039 0.259 21 2 no 0.254 0 0
1 69 PHE QB 74 no 100.0 26.7 0.477 1.786 1.309 12 6 no 0.166 0 0
1 71 PRO QB 20 yes 100.0 66.7 0.641 0.961 0.320 23 3 no 0.275 0 0
1 71 PRO QD 76 yes 100.0 99.9 1.758 1.760 0.002 11 0 no 0.098 0 0
1 71 PRO QG 28 yes 100.0 41.4 0.360 0.870 0.510 20 4 no 0.514 0 1
1 73 ASN QB 135 no 68.4 98.9 0.067 0.068 0.001 5 1 no 0.146 0 0
1 73 ASN QD 149 no 100.0 96.8 0.140 0.144 0.005 3 1 no 0.267 0 0
1 76 PHE QB 69 no 100.0 86.1 2.933 3.408 0.475 12 2 no 0.080 0 0
1 78 LYS QB 104 yes 100.0 98.5 2.914 2.959 0.045 8 2 no 0.138 0 0
1 78 LYS QE 97 no 63.2 26.4 0.352 1.331 0.979 9 4 yes 1.349 25 44
1 78 LYS QG 125 no 39.5 28.5 0.041 0.144 0.103 6 2 no 0.115 0 0
1 79 LEU QB 56 no 94.7 84.6 0.245 0.290 0.044 14 5 no 0.981 0 2
1 80 PRO QB 120 yes 100.0 98.1 0.358 0.365 0.007 6 0 no 0.253 0 0
1 80 PRO QD 80 no 100.0 100.0 0.000 0.000 0.000 11 4 no 0.019 0 0
1 80 PRO QG 146 no 78.9 100.0 0.020 0.020 0.000 3 0 no 0.000 0 0
1 82 SER QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 ILE QG 48 no 97.4 95.5 0.053 0.055 0.002 15 1 no 0.241 0 0
1 85 ASP QB 141 no 57.9 44.4 0.011 0.026 0.014 4 0 no 0.500 0 1
1 86 GLU QB 61 yes 100.0 99.7 0.192 0.192 0.001 13 1 no 0.069 0 0
1 87 LEU QB 24 no 100.0 95.7 5.920 6.187 0.267 22 11 no 0.118 0 0
1 87 LEU QD 16 no 100.0 95.8 10.359 10.808 0.449 26 12 no 0.144 0 0
1 88 LYS QE 68 no 63.2 47.3 0.048 0.102 0.054 12 1 no 0.762 0 3
1 88 LYS QG 79 no 86.8 88.3 2.348 2.661 0.312 11 3 yes 1.122 1 12
1 90 ASN QB 60 yes 100.0 95.2 0.286 0.301 0.015 13 1 no 0.277 0 0
1 90 ASN QD 115 yes 100.0 98.9 0.677 0.685 0.008 7 4 no 0.144 0 0
1 94 LEU QB 57 no 100.0 99.9 2.530 2.532 0.002 14 6 no 0.108 0 0
1 94 LEU QD 7 yes 100.0 99.8 15.294 15.332 0.037 34 14 no 0.981 0 3
1 96 SER QB 145 no 76.3 96.2 0.178 0.184 0.007 3 0 no 0.454 0 0
1 97 ILE QG 46 no 89.5 70.3 0.567 0.806 0.239 16 5 yes 1.415 4 8
1 98 LEU QB 45 no 100.0 99.9 1.602 1.603 0.002 16 4 no 0.097 0 0
1 98 LEU QD 12 no 100.0 98.3 11.018 11.208 0.189 28 7 no 0.196 0 0
1 100 TYR QB 33 yes 100.0 85.3 5.706 6.689 0.983 19 9 no 0.725 0 8
1 101 HIS QB 84 yes 84.2 23.4 0.776 3.322 2.546 11 5 no 0.223 0 0
1 102 VAL QG 5 yes 76.3 58.4 15.389 26.337 10.948 36 9 yes 2.527 142 198
1 103 VAL QG 13 no 100.0 96.5 5.855 6.070 0.215 27 6 no 0.897 0 7
1 105 GLY QA 114 no 50.0 87.5 0.273 0.312 0.039 7 3 yes 1.066 3 16
1 106 GLN QB 88 yes 100.0 99.6 1.468 1.474 0.006 9 0 no 0.104 0 0
1 108 SER QB 161 no 78.9 100.0 0.142 0.142 0.000 2 2 no 0.000 0 0
1 109 PRO QB 112 yes 100.0 83.8 1.405 1.677 0.272 7 2 no 0.107 0 0
1 109 PRO QD 66 no 94.7 54.4 0.079 0.146 0.067 13 7 no 0.060 0 0
1 109 PRO QG 73 no 100.0 95.4 0.721 0.756 0.035 12 6 no 0.164 0 0
1 111 ASN QB 85 yes 100.0 100.0 0.365 0.365 0.000 10 0 no 0.016 0 0
1 112 VAL QG 19 no 71.1 50.4 3.092 6.138 3.046 23 3 yes 1.529 28 69
1 113 VAL QG 65 no 50.0 38.5 1.491 3.869 2.378 13 5 yes 2.718 38 65
1 114 GLY QA 160 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
1 116 ARG QB 87 no 44.7 74.7 0.503 0.673 0.170 10 8 no 0.404 0 0
1 116 ARG QD 42 no 55.3 34.3 0.134 0.390 0.256 17 11 no 0.897 0 16
1 117 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 117 GLN QG 95 no 47.4 3.3 0.020 0.597 0.577 9 3 no 0.077 0 0
1 119 LEU QB 51 no 71.1 71.4 1.234 1.729 0.495 15 4 yes 1.319 24 76
1 119 LEU QD 38 no 44.7 32.8 2.516 7.669 5.153 17 4 yes 2.450 83 119
1 120 GLN QB 30 no 60.5 46.7 0.151 0.324 0.173 19 4 no 0.634 0 4
1 120 GLN QE 96 no 97.4 96.1 0.846 0.881 0.035 9 4 no 0.683 0 2
1 120 GLN QG 44 no 50.0 83.4 0.871 1.044 0.173 16 4 no 0.725 0 8
1 121 GLY QA 106 yes 100.0 99.1 1.137 1.148 0.010 8 5 no 0.236 0 0
1 123 SER QB 132 no 50.0 18.0 0.208 1.155 0.947 5 0 yes 1.599 7 59
1 124 VAL QG 2 yes 76.3 56.5 5.488 9.715 4.227 42 12 yes 2.738 46 118
1 126 VAL QG 10 no 100.0 100.0 14.580 14.583 0.003 29 7 no 0.158 0 0
1 128 GLY QA 36 no 57.9 3.8 0.027 0.704 0.678 19 10 yes 1.210 5 17
1 129 GLN QB 140 no 60.5 75.1 0.006 0.008 0.002 4 0 no 0.150 0 0
1 130 GLY QA 139 no 84.2 73.7 0.090 0.123 0.032 4 0 yes 1.052 2 7
1 131 ASN QB 165 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 131 ASN QD 148 no 100.0 100.0 0.040 0.040 0.000 3 1 no 0.000 0 0
1 132 SER QB 156 no 76.3 70.2 0.040 0.057 0.017 2 0 no 0.370 0 0
1 133 LEU QB 35 no 92.1 77.7 1.110 1.429 0.319 19 10 no 0.151 0 0
1 133 LEU QD 27 no 47.4 13.3 0.793 5.955 5.162 21 9 yes 2.506 54 96
1 134 LYS QB 53 no 100.0 99.9 1.616 1.619 0.002 14 1 no 0.170 0 0
1 134 LYS QG 78 yes 100.0 97.8 0.585 0.599 0.013 11 3 no 0.363 0 0
1 135 VAL QG 1 yes 100.0 79.7 3.587 4.499 0.912 46 20 yes 1.380 8 14
1 136 GLY QA 67 no 78.9 36.8 0.382 1.040 0.657 13 10 no 0.223 0 0
1 137 ASN QB 124 no 89.5 95.3 0.243 0.255 0.012 6 2 no 0.588 0 1
1 137 ASN QD 158 no 50.0 100.0 0.009 0.009 0.000 2 2 no 0.006 0 0
1 139 ASP QB 111 no 71.1 58.2 0.149 0.257 0.107 7 2 no 0.464 0 0
1 140 VAL QG 9 no 100.0 98.4 16.389 16.661 0.272 31 14 yes 1.193 2 16
1 142 CYS QB 31 yes 100.0 99.7 2.235 2.241 0.006 19 5 no 0.159 0 0
1 143 GLY QA 17 no 100.0 54.3 0.894 1.649 0.754 25 11 yes 1.770 11 24
1 144 GLY QA 37 yes 100.0 46.3 3.521 7.609 4.088 18 12 yes 2.314 32 42
1 145 VAL QG 21 no 100.0 98.0 19.819 20.223 0.404 22 5 no 0.095 0 0
1 146 SER QB 109 no 94.7 94.8 0.032 0.034 0.002 7 0 no 0.301 0 0
1 149 ASN QB 83 no 100.0 100.0 0.233 0.233 0.000 11 5 no 0.178 0 0
1 149 ASN QD 118 yes 100.0 97.7 1.314 1.345 0.031 7 5 no 0.178 0 0
1 153 TYR QB 41 no 100.0 99.8 2.582 2.586 0.004 17 11 no 0.185 0 0
1 154 MET QB 62 no 100.0 99.6 5.747 5.769 0.022 13 2 no 0.238 0 0
1 154 MET QG 123 no 55.3 71.6 1.434 2.003 0.569 6 2 yes 1.134 7 20
1 155 ILE QG 155 no 47.4 36.1 0.184 0.511 0.327 2 0 yes 1.334 5 14
1 156 ASP QB 101 no 100.0 99.5 0.087 0.087 0.000 8 0 no 0.421 0 0
1 157 SER QB 54 yes 92.1 97.0 1.835 1.892 0.057 14 3 no 0.917 0 2
1 158 VAL QG 4 no 71.1 49.6 6.307 12.706 6.399 38 11 yes 2.383 78 148
1 159 LEU QD 3 no 50.0 13.7 2.494 18.186 15.693 42 13 yes 2.527 150 265
1 160 MET QB 99 no 100.0 98.6 1.394 1.415 0.020 9 5 no 0.250 0 0
1 160 MET QG 119 yes 100.0 99.9 1.054 1.056 0.002 6 0 no 0.143 0 0
1 161 PRO QD 25 no 100.0 53.0 0.422 0.795 0.373 22 13 no 0.218 0 0
1 162 PRO QB 162 no 63.2 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 162 PRO QD 103 yes 100.0 97.5 0.476 0.488 0.012 8 1 no 0.206 0 0
1 162 PRO QG 144 no 55.3 31.5 0.170 0.539 0.369 3 0 yes 1.168 4 17
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