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 |
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370294 |
1bm5   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bm5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 6.2
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 31
_Stereo_assign_list.Total_e_low_states 80.883
_Stereo_assign_list.Total_e_high_states 747.890
_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 ASN QB 107 no 96.8 99.9 0.783 0.784 0.001 4 0 no 0.152 0 0
1 3 PHE QB 30 no 100.0 99.2 2.475 2.495 0.020 11 0 no 0.172 0 0
1 3 PHE QD 12 no 100.0 81.9 51.007 62.241 11.235 17 9 yes 3.422 21 21
1 3 PHE QE 23 no 100.0 100.0 39.313 39.314 0.002 13 6 no 0.000 0 0
1 5 GLY QA 63 no 100.0 99.9 3.602 3.604 0.002 7 0 no 0.086 0 0
1 6 ASN QB 129 no 19.4 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ASN QD 77 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.080 0 0
1 7 TRP QB 9 no 100.0 79.5 2.824 3.552 0.728 18 3 no 0.022 0 0
1 8 LYS QB 144 no 100.0 100.0 1.553 1.553 0.000 1 0 no 0.000 0 0
1 9 ILE QG 143 no 6.5 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 10 ILE QG 142 no 51.6 100.0 0.009 0.009 0.000 1 0 no 0.000 0 0
1 12 SER QB 44 no 100.0 99.6 0.168 0.169 0.001 9 0 no 0.053 0 0
1 13 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLU QG 88 no 100.0 97.9 0.217 0.222 0.005 5 4 no 0.127 0 0
1 14 ASN QB 19 no 83.9 95.8 0.308 0.322 0.013 14 4 no 0.209 0 0
1 14 ASN QD 15 no 100.0 96.5 0.200 0.207 0.007 15 10 no 0.127 0 0
1 15 PHE QB 39 no 100.0 96.0 0.201 0.210 0.008 10 4 no 0.143 0 0
1 15 PHE QD 31 yes 100.0 99.7 3.290 3.302 0.011 11 4 no 0.143 0 0
1 15 PHE QE 32 yes 100.0 100.0 12.690 12.695 0.006 11 6 no 0.115 0 0
1 17 GLU QB 127 no 38.7 97.7 0.349 0.357 0.008 2 0 no 0.141 0 0
1 17 GLU QG 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.082 0 0
1 18 LEU QB 111 no 41.9 100.0 0.034 0.034 0.000 3 3 no 0.000 0 0
1 18 LEU QD 109 no 3.2 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 LEU QB 43 no 100.0 100.0 3.756 3.757 0.001 9 0 no 0.058 0 0
1 19 LEU QD 10 no 100.0 59.0 1.898 3.215 1.317 18 5 no 0.000 0 0
1 20 LYS QB 125 no 100.0 99.9 0.506 0.506 0.001 2 0 no 0.069 0 0
1 20 LYS QD 106 no 100.0 99.7 1.078 1.081 0.003 4 0 no 0.084 0 0
1 20 LYS QE 141 no 93.5 100.0 0.306 0.306 0.000 1 0 no 0.000 0 0
1 20 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 VAL QG 36 no 100.0 100.0 2.588 2.588 0.000 10 0 no 0.000 0 0
1 22 LEU QB 42 no 100.0 99.7 2.394 2.402 0.008 9 0 no 0.104 0 0
1 22 LEU QD 18 no 100.0 100.0 3.290 3.290 0.000 14 0 no 0.000 0 0
1 23 GLY QA 105 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.073 0 0
1 24 VAL QG 82 no 19.4 100.0 0.015 0.015 0.000 5 0 no 0.000 0 0
1 25 ASN QB 62 no 100.0 86.8 0.070 0.081 0.011 7 0 no 0.126 0 0
1 25 ASN QD 87 no 100.0 99.5 2.897 2.912 0.015 5 4 no 0.148 0 0
1 26 VAL QG 84 no 61.3 100.0 0.076 0.076 0.000 5 2 no 0.000 0 0
1 27 MET QB 81 no 100.0 100.0 0.416 0.416 0.000 5 0 no 0.021 0 0
1 27 MET QG 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 28 LEU QB 47 no 100.0 99.7 7.860 7.881 0.021 9 2 no 0.173 0 0
1 28 LEU QD 80 no 90.3 100.0 1.172 1.172 0.000 5 0 no 0.000 0 0
1 29 ARG QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 30 LYS QB 104 no 96.8 99.6 0.087 0.088 0.000 4 0 no 0.102 0 0
1 33 VAL QG 13 no 100.0 98.5 5.548 5.632 0.085 16 4 no 0.000 0 0
1 39 PRO QD 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 VAL QG 14 no 100.0 100.0 4.378 4.378 0.000 15 1 no 0.000 0 0
1 42 GLU QB 53 no 100.0 99.3 4.865 4.900 0.036 8 0 no 0.178 0 0
1 43 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 LYS QB 137 no 83.9 100.0 0.035 0.035 0.000 1 0 no 0.000 0 0
1 44 LYS QE 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 44 LYS QG 86 no 100.0 90.6 0.245 0.270 0.025 5 3 no 0.216 0 0
1 45 GLN QE 20 no 100.0 0.0 0.000 0.409 0.409 14 6 yes 0.906 0 19
1 46 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLY QA 102 no 100.0 100.0 0.113 0.113 0.000 4 0 no 0.000 0 0
1 48 ASP QB 41 no 100.0 94.1 0.691 0.735 0.044 9 0 no 0.192 0 0
1 50 PHE QB 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PHE QD 11 no 67.7 51.8 17.903 34.574 16.672 17 1 yes 3.415 203 298
1 50 PHE QE 55 no 67.7 51.4 14.880 28.937 14.057 8 3 yes 3.230 114 126
1 51 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 TYR QD 22 no 100.0 100.0 35.606 35.620 0.014 13 3 no 0.172 0 0
1 51 TYR QE 40 no 100.0 99.8 24.165 24.202 0.038 10 7 no 0.216 0 0
1 53 LYS QB 48 no 100.0 100.0 1.566 1.566 0.000 9 3 no 0.050 0 0
1 55 SER QB 75 no 100.0 99.9 1.077 1.078 0.001 6 0 no 0.056 0 0
1 62 GLU QB 123 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.104 0 0
1 62 GLU QG 146 no 45.2 98.7 0.555 0.562 0.007 1 1 no 0.157 0 0
1 63 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 ASN QB 145 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 ASN QD 83 no 100.0 98.9 1.048 1.060 0.012 5 1 no 0.168 0 0
1 65 PHE QD 4 yes 100.0 82.7 59.099 71.422 12.323 22 8 no 0.168 0 0
1 65 PHE QE 38 yes 100.0 100.0 41.958 41.960 0.002 10 3 no 0.080 0 0
1 66 LYS QB 74 no 100.0 97.2 0.220 0.226 0.006 6 0 no 0.100 0 0
1 67 VAL QG 3 yes 100.0 12.7 1.051 8.299 7.247 24 2 yes 1.216 58 78
1 68 GLY QA 99 no 100.0 99.9 0.068 0.068 0.000 4 0 no 0.024 0 0
1 70 GLU QB 73 no 74.2 96.6 0.097 0.100 0.003 6 0 no 0.118 0 0
1 71 PHE QB 72 no 100.0 97.3 0.495 0.508 0.013 6 0 no 0.137 0 0
1 71 PHE QD 25 yes 100.0 100.0 28.172 28.173 0.001 12 2 no 0.061 0 0
1 71 PHE QE 46 yes 100.0 100.0 24.945 24.945 0.001 9 2 no 0.045 0 0
1 72 GLU QB 61 no 100.0 97.9 1.212 1.238 0.025 7 0 no 0.166 0 0
1 72 GLU QG 71 no 100.0 99.8 0.503 0.504 0.001 6 0 no 0.055 0 0
1 74 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 77 ASP QB 70 no 100.0 93.3 0.100 0.108 0.007 6 0 no 0.126 0 0
1 78 GLY QA 69 no 100.0 90.6 0.067 0.073 0.007 6 0 no 0.089 0 0
1 79 ARG QB 60 no 100.0 99.2 3.261 3.288 0.027 7 0 no 0.182 0 0
1 79 ARG QD 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 120 no 80.6 95.7 0.047 0.049 0.002 2 0 no 0.123 0 0
1 80 PRO QB 97 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 81 CYS QB 119 no 100.0 99.3 1.257 1.267 0.009 2 0 no 0.114 0 0
1 82 LYS QB 35 no 100.0 99.2 3.096 3.122 0.026 10 0 no 0.170 0 0
1 83 SER QB 96 no 100.0 97.8 0.226 0.231 0.005 4 0 no 0.137 0 0
1 84 LEU QB 52 no 100.0 99.6 1.721 1.728 0.007 8 0 no 0.108 0 0
1 84 LEU QD 45 no 100.0 100.0 0.854 0.854 0.000 9 2 no 0.000 0 0
1 85 VAL QG 2 no 100.0 96.6 3.700 3.831 0.131 27 4 no 0.000 0 0
1 86 LYS QB 68 no 100.0 96.6 0.789 0.817 0.028 6 0 no 0.164 0 0
1 86 LYS QG 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 87 TRP QB 17 no 100.0 98.9 4.955 5.013 0.057 14 0 no 0.153 0 0
1 88 GLU QB 59 no 100.0 99.2 0.963 0.971 0.008 7 0 no 0.129 0 0
1 88 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 89 SER QB 67 no 100.0 100.0 0.383 0.383 0.000 6 0 no 0.000 0 0
1 91 ASN QB 26 no 100.0 98.3 0.679 0.691 0.012 12 4 no 0.111 0 0
1 91 ASN QD 64 no 100.0 100.0 2.277 2.278 0.001 7 6 no 0.039 0 0
1 92 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 LYS QD 117 no 83.9 99.7 0.043 0.043 0.000 2 0 no 0.031 0 0
1 93 MET QB 134 no 54.8 100.0 0.064 0.064 0.000 1 0 no 0.000 0 0
1 94 VAL QG 7 no 100.0 100.0 7.410 7.410 0.000 18 0 no 0.000 0 0
1 95 CYS QB 21 no 100.0 99.1 2.155 2.175 0.021 13 0 no 0.157 0 0
1 96 GLU QG 108 no 45.2 100.0 0.030 0.030 0.000 4 2 no 0.006 0 0
1 97 GLN QB 58 no 100.0 100.0 0.005 0.005 0.000 7 0 no 0.084 0 0
1 97 GLN QE 94 no 100.0 100.0 0.619 0.619 0.000 4 0 no 0.011 0 0
1 97 GLN QG 93 no 100.0 99.7 0.396 0.397 0.001 4 0 no 0.059 0 0
1 98 LYS QB 79 no 96.8 99.7 1.763 1.768 0.005 5 0 no 0.146 0 0
1 99 LEU QB 66 no 100.0 98.2 0.835 0.851 0.016 6 0 no 0.108 0 0
1 99 LEU QD 51 no 100.0 100.0 1.662 1.662 0.000 8 0 no 0.000 0 0
1 102 GLY QA 92 no 100.0 99.9 0.058 0.058 0.000 4 0 no 0.032 0 0
1 103 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 104 GLY QA 115 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.054 0 0
1 105 PRO QD 91 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.098 0 0
1 106 LYS QG 90 no 51.6 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 109 TRP QB 16 no 100.0 99.7 1.568 1.572 0.004 14 0 no 0.119 0 0
1 111 MET QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 113 LEU QB 37 no 100.0 98.5 1.557 1.581 0.024 10 3 no 0.143 0 0
1 113 LEU QD 1 no 100.0 100.0 4.520 4.520 0.000 30 9 no 0.000 0 0
1 116 ASP QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 GLY QA 56 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.076 0 0
1 118 GLU QB 34 no 100.0 100.0 2.660 2.660 0.000 10 0 no 0.051 0 0
1 118 GLU QG 113 no 16.1 84.2 0.006 0.008 0.001 2 0 no 0.189 0 0
1 119 LEU QB 85 no 100.0 100.0 0.106 0.106 0.000 5 3 no 0.000 0 0
1 119 LEU QD 27 no 51.6 100.0 0.005 0.005 0.000 12 7 no 0.000 0 0
1 121 LEU QB 54 no 100.0 60.2 1.462 2.429 0.967 8 1 no 0.040 0 0
1 121 LEU QD 24 no 83.9 73.9 0.932 1.263 0.330 12 2 no 0.000 0 0
1 123 MET QB 131 no 100.0 100.0 0.370 0.370 0.000 1 0 no 0.000 0 0
1 123 MET QG 78 no 100.0 99.6 0.182 0.183 0.001 5 0 no 0.064 0 0
1 128 VAL QG 50 no 100.0 100.0 2.081 2.081 0.000 8 0 no 0.000 0 0
1 129 VAL QG 8 no 100.0 100.0 4.209 4.209 0.000 18 2 no 0.000 0 0
1 130 CYS QB 33 no 100.0 99.2 1.036 1.044 0.008 10 0 no 0.116 0 0
1 132 ARG QB 110 no 100.0 59.0 1.651 2.797 1.146 3 3 no 0.036 0 0
1 133 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 134 TYR QB 49 no 96.8 96.0 1.279 1.333 0.054 9 4 no 0.121 0 0
1 134 TYR QD 6 yes 93.5 93.2 87.708 94.074 6.366 19 6 yes 4.105 22 24
1 134 TYR QE 5 yes 93.5 92.7 90.518 97.605 7.087 20 9 yes 4.114 27 30
1 135 VAL QG 29 no 100.0 100.0 2.517 2.517 0.000 11 0 no 0.000 0 0
1 136 ARG QB 28 no 100.0 99.3 3.659 3.684 0.024 11 0 no 0.125 0 0
1 136 ARG QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 ARG QG 65 no 100.0 99.2 0.969 0.977 0.008 6 0 no 0.097 0 0
1 137 GLU QB 89 no 100.0 97.0 0.646 0.666 0.020 4 0 no 0.240 0 0
stop_
save_
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