NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
370314 |
1bm6   |
4173 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bm6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 159
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 16.217
_Stereo_assign_list.Total_e_high_states 154.462
_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 ARG QB 159 no 45.0 99.1 0.001 0.001 0.000 1 0 no 0.015 0 0
1 2 ARG QG 158 no 55.0 98.9 0.134 0.135 0.002 1 0 no 0.161 0 0
1 7 ILE QG 157 no 15.0 100.0 0.005 0.005 0.000 1 0 no 0.003 0 0
1 9 LYS QB 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 LYS QD 155 no 70.0 99.9 0.518 0.519 0.000 1 0 no 0.067 0 0
1 9 LYS QG 79 no 65.0 97.7 0.175 0.179 0.004 3 0 no 0.152 0 0
1 10 TRP QB 52 no 100.0 99.9 1.408 1.409 0.001 4 0 no 0.067 0 0
1 11 ARG QB 129 no 100.0 99.8 0.058 0.058 0.000 2 0 no 0.044 0 0
1 11 ARG QD 154 no 25.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 11 ARG QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 12 LYS QB 78 no 100.0 96.3 0.674 0.699 0.026 3 0 no 0.237 0 0
1 12 LYS QD 127 no 10.0 45.7 0.002 0.003 0.002 2 0 no 0.094 0 0
1 12 LYS QE 77 no 100.0 99.9 4.428 4.432 0.004 3 0 no 0.083 0 0
1 12 LYS QG 76 no 100.0 97.8 0.210 0.215 0.005 3 0 no 0.096 0 0
1 14 HIS QB 75 no 100.0 98.6 1.532 1.553 0.021 3 0 no 0.196 0 0
1 15 LEU QB 51 no 70.0 99.9 0.152 0.152 0.000 4 0 no 0.048 0 0
1 15 LEU QD 126 no 95.0 92.9 0.005 0.005 0.000 2 0 no 0.155 0 0
1 17 TYR QB 6 no 100.0 55.2 0.009 0.016 0.007 7 0 no 0.182 0 0
1 18 ARG QB 2 no 100.0 51.1 2.484 4.859 2.375 8 0 yes 1.276 30 40
1 18 ARG QG 30 no 100.0 99.9 3.839 3.843 0.004 5 0 no 0.115 0 0
1 19 ILE QG 125 no 100.0 92.9 0.194 0.209 0.015 2 0 no 0.189 0 0
1 20 VAL QG 124 no 85.0 67.4 0.128 0.190 0.062 2 0 no 0.377 0 0
1 21 ASN QB 50 no 85.0 96.9 0.824 0.850 0.027 4 0 no 0.255 0 0
1 22 TYR QB 74 no 100.0 97.4 1.740 1.786 0.046 3 0 no 0.290 0 0
1 24 PRO QB 153 no 100.0 100.0 0.058 0.058 0.000 1 0 no 0.319 0 0
1 25 ASP QB 29 no 100.0 1.0 0.000 0.001 0.001 5 0 no 0.082 0 0
1 26 LEU QB 123 no 100.0 99.3 4.232 4.262 0.030 2 0 no 0.180 0 0
1 26 LEU QD 14 no 100.0 100.0 0.650 0.650 0.000 6 0 no 0.000 0 0
1 27 PRO QB 13 no 100.0 100.0 2.489 2.490 0.001 6 0 no 0.044 0 0
1 28 LYS QB 28 no 100.0 95.0 0.269 0.283 0.014 5 0 no 0.140 0 0
1 28 LYS QE 122 no 100.0 99.9 4.401 4.405 0.004 2 0 no 0.108 0 0
1 29 ASP QB 121 no 35.0 95.5 0.012 0.013 0.001 2 0 no 0.078 0 0
1 31 VAL QG 12 no 20.0 49.3 0.004 0.008 0.004 6 0 no 0.142 0 0
1 32 ASP QB 49 no 100.0 99.7 1.546 1.551 0.005 4 0 no 0.096 0 0
1 33 SER QB 120 no 100.0 99.8 1.452 1.455 0.003 2 0 no 0.112 0 0
1 35 VAL QG 11 no 100.0 99.6 0.160 0.161 0.001 6 0 no 0.084 0 0
1 36 GLU QB 73 no 100.0 99.4 1.930 1.942 0.012 3 0 no 0.150 0 0
1 36 GLU QG 48 no 100.0 86.7 1.147 1.324 0.177 4 0 no 0.549 0 1
1 37 LYS QB 27 no 100.0 99.5 0.457 0.460 0.002 5 0 no 0.126 0 0
1 37 LYS QE 152 no 30.0 100.0 0.210 0.210 0.000 1 0 no 0.011 0 0
1 37 LYS QG 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 LEU QB 47 no 100.0 0.0 0.000 0.293 0.293 4 0 no 0.806 0 9
1 39 LEU QD 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LYS QB 118 no 100.0 100.0 1.524 1.524 0.000 2 0 no 0.006 0 0
1 40 LYS QD 150 no 100.0 100.0 0.523 0.523 0.000 1 0 no 0.000 0 0
1 40 LYS QG 72 no 100.0 99.2 2.882 2.906 0.024 3 0 no 0.182 0 0
1 41 VAL QG 26 no 100.0 100.0 0.107 0.107 0.000 5 0 no 0.000 0 0
1 42 TRP QB 117 no 100.0 99.6 0.430 0.432 0.002 2 0 no 0.085 0 0
1 43 GLU QB 116 no 100.0 99.9 1.328 1.329 0.002 2 0 no 0.063 0 0
1 43 GLU QG 115 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QB 25 no 100.0 94.9 0.904 0.952 0.048 5 0 no 0.238 0 0
1 44 GLU QG 71 no 95.0 99.5 0.324 0.326 0.002 3 0 no 0.088 0 0
1 45 VAL QG 24 no 10.0 83.7 0.001 0.001 0.000 5 0 no 0.052 0 0
1 47 PRO QB 149 yes 85.0 34.5 0.560 1.623 1.063 1 0 yes 1.388 8 20
1 48 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 48 LEU QD 114 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 50 PHE QB 113 no 80.0 99.5 0.077 0.078 0.000 2 0 no 0.061 0 0
1 50 PHE QD 112 no 55.0 24.4 0.401 1.647 1.246 2 0 yes 1.921 9 9
1 51 SER QB 45 no 55.0 100.0 0.009 0.009 0.000 4 0 no 0.002 0 0
1 52 ARG QB 111 no 100.0 99.2 0.477 0.481 0.004 2 0 no 0.107 0 0
1 52 ARG QD 148 no 80.0 100.0 1.091 1.091 0.000 1 0 no 0.057 0 0
1 53 LEU QB 110 no 95.0 81.9 0.020 0.025 0.004 2 0 no 0.110 0 0
1 53 LEU QD 23 no 85.0 98.9 0.400 0.404 0.004 5 0 no 0.136 0 0
1 54 TYR QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QB 70 no 85.0 99.7 0.034 0.034 0.000 3 0 no 0.039 0 0
1 55 GLU QG 69 no 90.0 97.0 2.657 2.738 0.081 3 0 no 0.912 0 2
1 56 GLY QA 44 no 100.0 99.9 0.461 0.461 0.000 4 0 no 0.076 0 0
1 57 GLU QB 43 no 90.0 15.0 0.054 0.358 0.304 4 0 yes 0.692 0 14
1 57 GLU QG 108 no 60.0 57.4 1.110 1.934 0.823 2 0 yes 1.176 6 18
1 59 ASP QB 68 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.157 0 0
1 61 MET QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 22 no 100.0 84.5 2.307 2.730 0.423 5 0 yes 0.892 0 18
1 63 SER QB 67 no 100.0 98.6 1.310 1.329 0.018 3 0 no 0.134 0 0
1 64 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 66 VAL QG 5 no 100.0 52.3 0.202 0.385 0.184 7 0 no 0.702 0 8
1 67 ARG QB 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 ARG QD 146 no 85.0 100.0 0.889 0.889 0.000 1 0 no 0.044 0 0
1 70 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 4 no 100.0 97.7 0.891 0.912 0.021 7 0 no 0.233 0 0
1 76 ASP QB 105 no 100.0 0.0 0.000 0.033 0.033 2 0 no 0.261 0 0
1 77 GLY QA 104 no 15.0 86.7 0.016 0.018 0.002 2 0 no 0.094 0 0
1 79 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ASN QB 145 no 100.0 99.9 0.805 0.805 0.001 1 0 no 0.071 0 0
1 81 VAL QG 103 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.090 0 0
1 86 TYR QB 102 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 86 TYR QD 65 no 60.0 3.3 0.089 2.740 2.651 3 0 yes 2.428 15 16
1 89 GLY QA 101 no 95.0 100.0 0.183 0.183 0.000 2 0 no 0.017 0 0
1 91 GLY QA 64 no 100.0 100.0 0.032 0.032 0.000 3 0 no 0.234 0 0
1 92 ILE QG 144 no 100.0 99.7 1.555 1.559 0.005 1 0 no 0.175 0 0
1 94 GLY QA 41 no 100.0 99.8 1.915 1.919 0.004 4 0 no 0.124 0 0
1 95 ASP QB 40 no 100.0 99.1 1.634 1.649 0.015 4 0 no 0.183 0 0
1 97 HIS QB 21 no 100.0 87.4 8.749 10.009 1.261 5 0 yes 1.237 9 35
1 98 PHE QB 100 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.152 0 0
1 98 PHE QD 99 no 100.0 100.0 7.655 7.655 0.000 2 0 no 0.061 0 0
1 99 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 100 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 101 ASP QB 143 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 GLN QB 20 no 5.0 84.0 0.016 0.019 0.003 5 0 no 0.152 0 0
1 103 GLN QG 97 no 90.0 99.9 0.278 0.279 0.000 2 0 no 0.043 0 0
1 104 TRP QB 96 no 90.0 95.4 0.270 0.283 0.013 2 0 no 0.180 0 0
1 106 LYS QB 39 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.099 0 0
1 106 LYS QG 95 no 30.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASP QB 94 no 100.0 99.7 1.915 1.922 0.006 2 0 no 0.143 0 0
1 110 GLY QA 62 no 100.0 100.0 0.038 0.038 0.000 3 0 no 0.000 0 0
1 112 ASN QB 93 no 80.0 40.7 0.008 0.019 0.011 2 0 no 0.202 0 0
1 113 LEU QB 1 no 70.0 29.4 0.092 0.315 0.222 8 0 no 0.762 0 4
1 113 LEU QD 38 no 10.0 31.3 0.000 0.001 0.001 4 0 no 0.058 0 0
1 114 PHE QB 10 no 100.0 99.3 6.957 7.003 0.046 6 0 no 0.234 0 0
1 115 LEU QB 19 no 100.0 3.0 0.000 0.005 0.005 5 0 no 0.154 0 0
1 116 VAL QG 9 no 70.0 99.5 0.534 0.537 0.003 6 0 no 0.118 0 0
1 120 GLU QB 61 no 100.0 99.9 0.793 0.794 0.001 3 0 no 0.048 0 0
1 121 ILE QG 92 no 100.0 91.4 0.453 0.496 0.043 2 0 no 0.273 0 0
1 122 GLY QA 18 no 100.0 99.3 0.488 0.491 0.003 5 0 no 0.090 0 0
1 123 HIS QB 37 no 100.0 85.9 0.299 0.348 0.049 4 0 no 0.276 0 0
1 124 SER QB 91 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 90 no 70.0 31.2 0.123 0.393 0.271 2 0 yes 0.814 0 17
1 125 LEU QD 60 no 20.0 76.2 0.005 0.006 0.001 3 0 no 0.140 0 0
1 126 GLY QA 59 no 100.0 100.0 1.808 1.808 0.000 3 0 no 0.036 0 0
1 127 LEU QB 36 no 100.0 99.8 4.721 4.729 0.007 4 0 no 0.137 0 0
1 127 LEU QD 35 no 100.0 93.8 0.010 0.010 0.001 4 0 no 0.194 0 0
1 130 SER QB 58 no 100.0 93.3 1.582 1.696 0.114 3 0 no 0.470 0 0
1 132 ASN QB 17 no 100.0 97.4 4.394 4.510 0.116 5 0 no 0.435 0 0
1 134 GLU QB 34 no 100.0 98.8 3.493 3.534 0.041 4 0 no 0.180 0 0
1 136 LEU QB 33 no 100.0 95.8 0.489 0.511 0.021 4 0 no 0.242 0 0
1 136 LEU QD 16 no 95.0 100.0 0.111 0.111 0.000 5 0 no 0.000 0 0
1 137 MET QB 89 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.148 0 0
1 139 PRO QB 142 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.200 0 0
1 140 LEU QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 TYR QB 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 143 SER QB 139 no 95.0 99.9 0.333 0.334 0.000 1 0 no 0.061 0 0
1 144 LEU QB 138 no 60.0 34.8 1.198 3.444 2.246 1 0 yes 2.211 12 14
1 147 LEU QB 88 no 100.0 99.9 3.743 3.746 0.003 2 0 no 0.107 0 0
1 147 LEU QD 57 no 100.0 100.0 1.080 1.080 0.000 3 0 no 0.000 0 0
1 149 ARG QB 56 no 100.0 99.8 0.957 0.958 0.002 3 0 no 0.063 0 0
1 149 ARG QD 87 no 100.0 100.0 0.937 0.937 0.000 2 0 no 0.027 0 0
1 149 ARG QG 137 no 100.0 99.4 1.507 1.517 0.010 1 0 no 0.152 0 0
1 150 PHE QB 86 no 100.0 99.8 0.413 0.413 0.001 2 0 no 0.095 0 0
1 151 ARG QB 55 no 85.0 79.1 0.062 0.078 0.016 3 0 no 0.182 0 0
1 151 ARG QD 136 no 50.0 99.1 0.560 0.565 0.005 1 0 no 0.155 0 0
1 151 ARG QG 54 no 100.0 99.9 2.984 2.986 0.002 3 0 no 0.080 0 0
1 152 LEU QB 85 no 100.0 99.9 1.323 1.325 0.001 2 0 no 0.168 0 0
1 152 LEU QD 53 no 100.0 88.7 0.009 0.010 0.001 3 0 no 0.385 0 0
1 153 SER QB 84 no 100.0 95.1 1.042 1.095 0.053 2 0 no 0.378 0 0
1 154 GLN QB 83 no 75.0 95.5 0.100 0.104 0.005 2 0 no 0.138 0 0
1 154 GLN QE 135 no 85.0 100.0 0.735 0.735 0.000 1 0 no 0.000 0 0
1 155 ASP QB 8 no 100.0 98.4 0.473 0.481 0.008 6 0 no 0.125 0 0
1 156 ASP QB 32 no 100.0 99.4 3.574 3.596 0.022 4 0 no 0.226 0 0
1 158 ASN QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 GLY QA 7 no 100.0 100.0 0.004 0.004 0.000 6 0 no 0.100 0 0
1 160 ILE QG 82 no 100.0 99.9 0.675 0.675 0.000 2 0 no 0.085 0 0
1 162 SER QB 134 no 55.0 100.0 0.227 0.227 0.000 1 0 no 0.000 0 0
1 163 LEU QB 15 no 95.0 69.3 3.334 4.812 1.478 5 0 yes 1.343 19 19
1 163 LEU QD 3 no 100.0 100.0 2.629 2.629 0.000 7 0 no 0.000 0 0
1 164 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 168 PRO QB 133 no 90.0 9.7 0.000 0.001 0.001 1 0 no 0.111 0 0
1 169 ASP QB 132 no 20.0 99.6 0.059 0.059 0.000 1 0 no 0.053 0 0
1 171 PRO QB 131 no 100.0 100.0 0.208 0.208 0.000 1 0 no 0.006 0 0
1 172 GLU QB 130 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.006 0 0
stop_
save_
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