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 |
|
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559121 |
2m00   |
18788 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m00
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.266
_Stereo_assign_list.Total_e_high_states 147.387
_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 5 LYS QB 133 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.029 0 0
1 6 LYS QB 126 no 90.0 96.5 0.144 0.150 0.005 6 2 no 0.155 0 0
1 7 LEU QD 19 no 60.0 99.1 0.686 0.692 0.006 24 6 no 0.174 0 0
1 8 HIS QB 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 9 LYS QB 105 no 65.0 94.0 0.051 0.054 0.003 8 1 no 0.117 0 0
1 9 LYS QD 67 no 95.0 97.4 0.164 0.169 0.004 14 6 no 0.136 0 0
1 9 LYS QE 130 no 55.0 92.8 0.022 0.024 0.002 6 6 no 0.136 0 0
1 9 LYS QG 66 no 100.0 99.3 1.261 1.270 0.009 14 6 no 0.117 0 0
1 10 GLU QB 91 no 100.0 99.9 1.036 1.037 0.001 10 2 no 0.055 0 0
1 11 PRO QB 112 no 100.0 100.0 0.121 0.121 0.000 7 0 no 0.000 0 0
1 11 PRO QG 151 no 100.0 100.0 1.411 1.411 0.000 1 0 no 0.014 0 0
1 14 LEU QB 42 no 70.0 100.0 0.023 0.023 0.000 17 11 no 0.010 0 0
1 14 LEU QD 9 no 70.0 97.8 0.099 0.102 0.002 34 15 no 0.092 0 0
1 15 ILE QG 70 no 100.0 100.0 0.001 0.001 0.000 13 0 no 0.059 0 0
1 16 LYS QB 95 no 95.0 98.6 0.237 0.240 0.003 9 2 no 0.146 0 0
1 16 LYS QE 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 18 ILE QG 71 no 100.0 99.8 0.267 0.267 0.000 12 0 no 0.051 0 0
1 19 ASP QB 93 no 70.0 99.8 0.148 0.148 0.000 9 0 no 0.042 0 0
1 20 GLY QA 24 no 90.0 99.5 0.504 0.506 0.002 21 2 no 0.098 0 0
1 21 ASP QB 146 no 25.0 99.8 0.156 0.157 0.000 2 1 no 0.069 0 0
1 23 VAL QG 6 no 100.0 100.0 9.638 9.638 0.000 35 6 no 0.016 0 0
1 24 LYS QB 22 no 100.0 99.9 4.588 4.591 0.003 22 1 no 0.096 0 0
1 25 LEU QB 56 no 100.0 99.7 0.473 0.475 0.002 15 4 no 0.068 0 0
1 25 LEU QD 7 no 100.0 100.0 4.396 4.396 0.000 35 12 no 0.053 0 0
1 26 MET QB 74 no 100.0 99.6 0.315 0.316 0.001 12 3 no 0.068 0 0
1 26 MET QG 52 no 100.0 100.0 0.605 0.605 0.000 15 0 no 0.057 0 0
1 27 TYR QB 25 no 100.0 100.0 1.393 1.394 0.000 21 3 no 0.049 0 0
1 28 LYS QB 82 no 100.0 100.0 1.422 1.422 0.000 11 3 no 0.044 0 0
1 28 LYS QG 38 no 100.0 99.9 0.473 0.473 0.001 18 2 no 0.063 0 0
1 29 GLY QA 111 no 100.0 100.0 0.265 0.265 0.000 7 0 no 0.007 0 0
1 30 GLN QB 102 no 100.0 100.0 0.110 0.110 0.000 8 0 no 0.000 0 0
1 30 GLN QE 140 no 75.0 100.0 1.457 1.458 0.000 3 2 no 0.049 0 0
1 31 PRO QB 125 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.075 0 0
1 31 PRO QG 80 no 100.0 99.9 0.823 0.824 0.001 11 2 no 0.075 0 0
1 32 MET QB 47 no 100.0 99.7 0.381 0.382 0.001 16 6 no 0.075 0 0
1 32 MET QG 62 no 100.0 97.8 0.275 0.282 0.006 14 4 no 0.090 0 0
1 34 PHE QB 46 no 80.0 100.0 0.036 0.036 0.000 16 5 no 0.000 0 0
1 35 ARG QB 139 no 15.0 100.0 0.015 0.015 0.000 3 2 no 0.000 0 0
1 38 LEU QB 51 no 60.0 99.0 0.218 0.220 0.002 16 10 no 0.094 0 0
1 38 LEU QD 10 no 100.0 99.9 3.613 3.617 0.003 31 12 no 0.138 0 0
1 39 VAL QG 17 no 100.0 100.0 3.065 3.067 0.001 25 8 no 0.084 0 0
1 40 ASP QB 53 no 100.0 99.9 0.070 0.070 0.000 15 1 no 0.029 0 0
1 42 PRO QD 101 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 55 GLY QA 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PHE QB 21 no 100.0 100.0 0.084 0.084 0.000 23 6 no 0.000 0 0
1 63 LYS QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LYS QD 143 no 25.0 100.0 0.034 0.034 0.000 2 0 no 0.000 0 0
1 63 LYS QG 117 no 100.0 99.8 1.112 1.114 0.002 7 2 no 0.077 0 0
1 64 LYS QB 108 no 65.0 99.9 1.238 1.238 0.001 8 6 no 0.076 0 0
1 64 LYS QG 153 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 65 MET QG 87 no 35.0 94.7 0.031 0.033 0.002 10 1 no 0.132 0 0
1 66 VAL QG 14 no 100.0 100.0 7.333 7.333 0.000 27 3 no 0.061 0 0
1 67 GLU QB 90 no 100.0 99.9 0.157 0.157 0.000 10 2 no 0.032 0 0
1 67 GLU QG 65 no 100.0 99.9 0.362 0.363 0.000 14 6 no 0.061 0 0
1 68 ASN QB 142 no 100.0 99.4 0.056 0.056 0.000 2 0 no 0.049 0 0
1 68 ASN QD 59 no 100.0 99.5 0.313 0.315 0.002 14 2 no 0.077 0 0
1 70 LYS QB 104 no 100.0 94.1 0.074 0.079 0.005 8 1 no 0.099 0 0
1 70 LYS QG 138 no 100.0 100.0 1.104 1.104 0.000 3 1 no 0.000 0 0
1 71 LYS QB 55 no 100.0 99.6 0.654 0.656 0.003 15 4 no 0.108 0 0
1 71 LYS QG 92 no 95.0 77.3 0.031 0.040 0.009 10 7 no 0.181 0 0
1 72 ILE QG 33 no 100.0 99.5 0.814 0.818 0.004 19 4 no 0.093 0 0
1 73 GLU QB 107 no 100.0 99.1 0.174 0.175 0.002 8 4 no 0.077 0 0
1 73 GLU QG 106 no 100.0 99.9 0.548 0.548 0.000 8 2 no 0.052 0 0
1 74 VAL QG 1 no 100.0 99.9 2.397 2.400 0.003 69 10 no 0.069 0 0
1 75 GLU QB 79 no 100.0 97.8 0.070 0.071 0.002 11 2 no 0.071 0 0
1 75 GLU QG 37 no 100.0 98.3 0.105 0.107 0.002 18 1 no 0.073 0 0
1 76 PHE QB 61 no 100.0 99.9 0.591 0.591 0.001 14 4 no 0.058 0 0
1 77 ASP QB 58 no 70.0 96.1 0.312 0.325 0.013 14 2 no 0.397 0 0
1 78 LYS QE 150 no 10.0 97.3 0.055 0.056 0.002 1 0 no 0.164 0 0
1 79 GLY QA 39 no 40.0 98.8 0.228 0.231 0.003 18 7 no 0.121 0 0
1 80 GLN QB 48 no 95.0 99.2 0.343 0.346 0.003 16 7 no 0.088 0 0
1 80 GLN QE 128 no 100.0 98.9 0.237 0.240 0.003 6 4 no 0.124 0 0
1 80 GLN QG 121 no 90.0 97.2 0.193 0.199 0.006 7 4 no 0.136 0 0
1 81 ARG QB 85 no 100.0 99.2 0.374 0.377 0.003 11 7 no 0.076 0 0
1 81 ARG QD 34 no 100.0 99.6 1.093 1.098 0.005 19 8 no 0.113 0 0
1 81 ARG QG 49 no 85.0 94.8 0.008 0.009 0.000 16 9 no 0.079 0 0
1 83 ASP QB 116 no 90.0 97.3 0.042 0.044 0.001 7 2 no 0.119 0 0
1 85 TYR QB 122 no 45.0 99.8 0.072 0.072 0.000 6 0 no 0.047 0 0
1 86 GLY QA 100 no 100.0 100.0 2.282 2.283 0.001 8 0 no 0.079 0 0
1 87 ARG QB 123 no 95.0 99.8 0.024 0.025 0.000 6 1 no 0.029 0 0
1 88 GLY QA 30 no 100.0 99.5 0.107 0.108 0.001 20 0 no 0.054 0 0
1 89 LEU QB 76 no 10.0 20.9 0.000 0.001 0.000 12 6 no 0.092 0 0
1 89 LEU QD 32 no 100.0 99.8 1.232 1.235 0.003 20 8 no 0.091 0 0
1 91 TYR QB 99 no 100.0 99.9 1.109 1.111 0.002 8 0 no 0.075 0 0
1 91 TYR QE 149 no 15.0 100.0 0.070 0.070 0.000 1 0 no 0.020 0 0
1 92 ILE QG 63 no 95.0 94.5 0.043 0.045 0.002 14 5 no 0.069 0 0
1 93 TYR QB 43 no 80.0 100.0 0.018 0.018 0.000 16 0 no 0.006 0 0
1 95 ASP QB 69 no 85.0 99.4 0.039 0.040 0.000 13 0 no 0.030 0 0
1 96 GLY QA 86 no 15.0 99.9 0.001 0.001 0.000 10 0 no 0.005 0 0
1 97 LYS QB 110 no 100.0 100.0 0.710 0.710 0.000 7 0 no 0.000 0 0
1 97 LYS QG 152 no 40.0 94.9 0.099 0.104 0.005 1 1 no 0.181 0 0
1 99 VAL QG 36 no 100.0 100.0 5.477 5.477 0.000 18 1 no 0.000 0 0
1 100 ASN QB 57 no 20.0 100.0 0.003 0.003 0.000 15 9 no 0.000 0 0
1 100 ASN QD 64 no 90.0 99.8 1.083 1.085 0.002 14 6 no 0.115 0 0
1 101 GLU QB 89 no 100.0 99.9 0.126 0.126 0.000 10 2 no 0.047 0 0
1 101 GLU QG 29 no 100.0 99.8 4.019 4.026 0.008 21 8 no 0.093 0 0
1 103 LEU QB 45 no 100.0 100.0 1.718 1.718 0.000 16 3 no 0.047 0 0
1 103 LEU QD 16 no 100.0 99.9 1.105 1.106 0.001 26 10 no 0.069 0 0
1 106 GLN QB 31 no 100.0 100.0 3.214 3.215 0.001 20 5 no 0.093 0 0
1 106 GLN QE 127 no 100.0 99.8 0.992 0.994 0.002 6 3 no 0.125 0 0
1 106 GLN QG 77 no 100.0 99.9 1.549 1.551 0.002 12 7 no 0.075 0 0
1 107 GLY QA 15 no 100.0 99.5 0.163 0.164 0.001 27 10 no 0.077 0 0
1 108 LEU QB 27 no 100.0 99.9 1.354 1.355 0.001 21 6 no 0.061 0 0
1 108 LEU QD 2 no 100.0 99.6 2.581 2.591 0.010 53 21 no 0.175 0 0
1 110 LYS QE 40 no 90.0 99.8 0.540 0.541 0.001 17 4 no 0.082 0 0
1 110 LYS QG 73 no 25.0 77.4 0.013 0.017 0.004 12 3 no 0.132 0 0
1 114 VAL QG 4 no 100.0 100.0 13.536 13.536 0.000 37 12 no 0.041 0 0
1 116 LYS QG 84 no 95.0 29.3 0.001 0.003 0.002 11 4 no 0.105 0 0
1 117 PRO QB 81 no 100.0 100.0 0.162 0.162 0.000 11 3 no 0.000 0 0
1 117 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 117 PRO QG 50 no 100.0 100.0 3.571 3.572 0.001 16 10 no 0.082 0 0
1 118 ASN QB 97 no 100.0 99.9 0.623 0.623 0.000 9 7 no 0.074 0 0
1 118 ASN QD 23 no 90.0 99.7 1.196 1.201 0.004 22 14 no 0.150 0 0
1 119 ASN QB 35 no 10.0 95.8 0.082 0.086 0.004 19 11 no 0.146 0 0
1 119 ASN QD 78 no 45.0 98.9 0.097 0.098 0.001 12 9 no 0.074 0 0
1 121 HIS QB 60 no 100.0 100.0 0.976 0.976 0.000 14 4 no 0.035 0 0
1 122 GLU QB 132 no 50.0 99.2 0.292 0.295 0.002 5 1 no 0.096 0 0
1 123 GLN QE 120 no 90.0 99.8 0.351 0.352 0.001 7 4 no 0.132 0 0
1 123 GLN QG 119 no 20.0 97.2 0.043 0.045 0.001 7 4 no 0.086 0 0
1 124 LEU QB 115 no 55.0 94.3 0.019 0.020 0.001 7 2 no 0.112 0 0
1 124 LEU QD 28 no 75.0 99.1 0.464 0.469 0.004 21 8 no 0.117 0 0
1 125 LEU QB 118 no 100.0 100.0 0.006 0.006 0.000 7 3 no 0.000 0 0
1 125 LEU QD 8 no 100.0 100.0 18.521 18.524 0.003 35 13 no 0.092 0 0
1 126 ARG QB 83 no 100.0 98.4 0.324 0.330 0.005 11 4 no 0.107 0 0
1 126 ARG QD 54 no 85.0 27.7 0.001 0.004 0.003 15 3 no 0.069 0 0
1 127 LYS QD 137 no 100.0 99.5 0.996 1.001 0.005 3 0 no 0.120 0 0
1 127 LYS QG 114 no 90.0 5.3 0.000 0.003 0.003 7 2 no 0.117 0 0
1 128 SER QB 44 no 100.0 99.9 2.517 2.520 0.003 16 3 no 0.093 0 0
1 129 GLU QB 88 no 100.0 97.2 0.092 0.094 0.003 10 2 no 0.079 0 0
1 129 GLU QG 75 no 100.0 99.6 0.451 0.453 0.002 12 4 no 0.089 0 0
1 131 GLN QB 26 no 95.0 93.3 0.079 0.085 0.006 21 4 no 0.117 0 0
1 131 GLN QE 96 no 80.0 99.8 0.815 0.817 0.001 9 3 no 0.093 0 0
1 133 LYS QB 11 no 100.0 99.9 2.120 2.122 0.002 31 14 no 0.043 0 0
1 133 LYS QD 20 no 100.0 99.9 0.366 0.366 0.000 24 18 no 0.040 0 0
1 133 LYS QE 68 no 15.0 95.6 0.037 0.038 0.002 14 9 no 0.079 0 0
1 133 LYS QG 3 no 100.0 99.9 0.800 0.801 0.000 39 21 no 0.074 0 0
1 134 LYS QB 129 no 100.0 99.9 0.800 0.801 0.001 6 5 no 0.079 0 0
1 134 LYS QG 141 no 30.0 98.4 0.007 0.007 0.000 2 0 no 0.036 0 0
1 135 GLU QB 124 no 100.0 100.0 0.790 0.790 0.000 6 2 no 0.000 0 0
1 135 GLU QG 94 no 100.0 99.8 1.642 1.645 0.003 9 1 no 0.109 0 0
1 136 LYS QB 98 no 100.0 99.6 0.987 0.991 0.004 8 0 no 0.101 0 0
1 137 LEU QB 13 no 100.0 99.5 0.140 0.141 0.001 29 14 no 0.051 0 0
1 137 LEU QD 5 no 100.0 99.9 1.608 1.610 0.001 36 14 no 0.087 0 0
1 138 ASN QB 41 no 45.0 99.6 0.400 0.402 0.002 17 6 no 0.094 0 0
1 138 ASN QD 18 no 80.0 99.9 1.427 1.428 0.001 25 18 no 0.077 0 0
1 139 ILE QG 72 no 25.0 98.1 0.160 0.163 0.003 12 2 no 0.143 0 0
1 140 TRP QB 12 no 100.0 99.7 0.360 0.361 0.001 29 0 no 0.064 0 0
1 142 GLU QB 109 no 95.0 96.7 0.082 0.085 0.003 7 0 no 0.106 0 0
1 142 GLU QG 136 no 35.0 98.8 0.090 0.092 0.001 3 0 no 0.072 0 0
1 143 ASP QB 131 no 95.0 98.7 0.050 0.051 0.001 5 0 no 0.107 0 0
1 144 ASN QB 113 no 10.0 100.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 144 ASN QD 147 no 80.0 100.0 0.159 0.159 0.000 2 2 no 0.000 0 0
1 146 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 147 SER QB 134 no 10.0 95.2 0.001 0.002 0.000 3 0 no 0.036 0 0
stop_
save_
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