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 |
|
|
562088 |
2m71   |
19168 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m71
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 11.651
_Stereo_assign_list.Total_e_high_states 215.300
_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 VAL QG 126 no 50.0 90.9 0.007 0.008 0.001 4 0 no 0.079 0 0
1 6 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 7 ASP QB 81 no 70.0 99.9 0.343 0.343 0.000 8 0 no 0.049 0 0
1 8 ILE QG 105 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 9 LYS QB 58 no 100.0 61.7 0.007 0.011 0.004 10 3 no 0.181 0 0
1 9 LYS QD 117 no 95.0 82.0 0.062 0.076 0.014 5 1 no 0.440 0 0
1 9 LYS QE 25 no 55.0 3.4 0.099 2.937 2.838 14 7 no 0.342 0 0
1 9 LYS QG 77 no 5.0 85.8 0.002 0.002 0.000 9 4 no 0.083 0 0
1 10 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 10 GLU QG 99 no 95.0 99.6 0.172 0.173 0.001 7 2 no 0.073 0 0
1 11 ILE QG 85 no 85.0 99.9 0.123 0.123 0.000 8 3 no 0.035 0 0
1 12 LYS QB 114 no 30.0 81.9 0.009 0.011 0.002 5 0 no 0.147 0 0
1 12 LYS QG 28 no 100.0 98.8 2.642 2.674 0.032 13 3 no 0.341 0 0
1 13 LEU QB 33 no 40.0 100.0 0.005 0.005 0.000 13 5 no 0.000 0 0
1 13 LEU QD 6 no 55.0 40.7 1.549 3.809 2.259 25 15 yes 2.225 3 3
1 14 SER QB 21 no 90.0 99.7 1.079 1.081 0.003 14 4 no 0.105 0 0
1 15 VAL QG 24 no 65.0 92.4 0.395 0.427 0.032 14 7 no 0.384 0 0
1 16 LYS QB 98 no 15.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 16 LYS QG 104 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.138 0 0
1 17 ILE QG 97 no 100.0 100.0 0.003 0.003 0.000 7 2 no 0.226 0 0
1 19 GLN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLN QE 76 no 15.0 67.4 0.003 0.005 0.002 9 4 no 0.168 0 0
1 19 GLN QG 63 no 35.0 98.8 0.414 0.419 0.005 10 6 no 0.265 0 0
1 20 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASP QB 13 no 85.0 95.6 0.322 0.337 0.015 18 7 no 0.224 0 0
1 22 ILE QG 103 no 35.0 100.0 0.001 0.001 0.000 6 0 no 0.000 0 0
1 23 ASN QB 43 no 5.0 12.5 0.000 0.002 0.001 12 6 no 0.055 0 0
1 23 ASN QD 54 no 100.0 0.0 0.000 0.006 0.006 11 6 no 0.265 0 0
1 24 TYR QB 22 no 45.0 48.7 0.032 0.066 0.034 14 6 no 0.181 0 0
1 24 TYR QD 55 no 100.0 99.9 28.744 28.783 0.039 11 7 no 0.224 0 0
1 24 TYR QE 137 no 100.0 100.0 4.090 4.091 0.001 2 2 no 0.087 0 0
1 25 LYS QB 68 no 100.0 0.0 0.000 0.008 0.008 9 2 no 0.108 0 0
1 25 LYS QD 119 no 30.0 99.3 0.124 0.125 0.001 5 3 no 0.092 0 0
1 25 LYS QE 42 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.095 0 0
1 25 LYS QG 10 no 60.0 98.8 0.827 0.837 0.010 19 9 no 0.160 0 0
1 26 VAL QG 1 no 100.0 95.0 17.414 18.321 0.907 36 10 yes 1.709 3 4
1 27 LYS QD 96 no 70.0 99.9 0.959 0.959 0.001 7 2 no 0.087 0 0
1 27 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 28 HIS QB 46 no 25.0 98.3 0.123 0.125 0.002 11 0 no 0.083 0 0
1 30 LEU QB 75 no 100.0 100.0 0.026 0.026 0.000 9 4 no 0.000 0 0
1 30 LEU QD 18 no 75.0 98.8 0.607 0.615 0.008 15 11 no 0.154 0 0
1 31 GLU QB 72 no 100.0 0.0 0.000 0.008 0.008 9 3 no 0.165 0 0
1 31 GLU QG 125 no 40.0 87.9 0.012 0.013 0.002 4 0 no 0.155 0 0
1 32 PHE QB 62 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 32 PHE QD 51 yes 100.0 100.0 18.790 18.790 0.000 11 4 no 0.000 0 0
1 32 PHE QE 128 yes 100.0 100.0 8.474 8.474 0.000 3 2 no 0.063 0 0
1 33 LEU QB 57 no 95.0 100.0 0.032 0.032 0.000 10 3 no 0.000 0 0
1 33 LEU QD 3 no 100.0 99.5 1.850 1.859 0.009 29 12 no 0.210 0 0
1 34 GLU QB 112 no 15.0 62.6 0.017 0.027 0.010 5 0 no 0.127 0 0
1 34 GLU QG 95 no 100.0 0.0 0.000 0.016 0.016 7 2 no 0.286 0 0
1 35 GLN QB 94 no 95.0 65.6 0.012 0.019 0.006 7 2 no 0.261 0 0
1 35 GLN QE 56 no 5.0 0.4 0.000 0.016 0.016 11 9 no 0.261 0 0
1 35 GLN QG 39 no 80.0 21.1 0.003 0.012 0.010 12 4 no 0.396 0 0
1 36 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 37 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 LYS QG 65 no 100.0 59.1 0.001 0.001 0.000 9 1 no 0.117 0 0
1 38 HIS QB 123 no 40.0 93.4 0.024 0.025 0.002 4 0 no 0.121 0 0
1 39 VAL QG 5 yes 100.0 100.0 0.136 0.136 0.000 27 11 no 0.000 0 0
1 40 ARG QB 44 no 30.0 98.5 0.317 0.321 0.005 12 7 no 0.182 0 0
1 40 ARG QD 17 no 95.0 1.5 0.000 0.012 0.012 15 10 no 0.227 0 0
1 40 ARG QG 38 no 100.0 36.7 0.000 0.000 0.000 12 4 no 0.048 0 0
1 41 PHE QB 36 no 80.0 100.0 0.262 0.262 0.000 13 8 no 0.000 0 0
1 41 PHE QD 14 yes 85.0 78.8 9.744 12.361 2.617 16 6 yes 3.126 3 15
1 41 PHE QE 67 yes 85.0 81.2 2.594 3.194 0.599 9 2 yes 1.233 5 10
1 42 ARG QB 35 no 5.0 4.4 0.000 0.002 0.002 13 7 no 0.126 0 0
1 42 ARG QD 19 no 45.0 67.8 0.028 0.041 0.013 15 12 no 0.227 0 0
1 43 VAL QG 9 no 95.0 96.3 0.050 0.052 0.002 22 12 no 0.100 0 0
1 44 PHE QB 53 no 100.0 57.1 0.000 0.000 0.000 11 6 no 0.073 0 0
1 44 PHE QD 61 no 100.0 100.0 14.776 14.776 0.000 10 5 no 0.025 0 0
1 44 PHE QE 136 no 100.0 100.0 4.871 4.871 0.000 2 1 no 0.000 0 0
1 45 LEU QB 79 no 100.0 99.1 2.170 2.189 0.019 9 5 no 0.275 0 0
1 45 LEU QD 2 no 100.0 96.4 1.234 1.280 0.046 33 13 no 0.326 0 0
1 46 LYS QB 109 no 25.0 99.0 0.105 0.106 0.001 6 4 no 0.105 0 0
1 46 LYS QG 127 no 5.0 5.0 0.000 0.005 0.005 4 1 no 0.289 0 0
1 47 GLY QA 140 no 5.0 76.0 0.015 0.019 0.005 1 1 no 0.289 0 0
1 48 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 49 GLU QB 122 no 15.0 72.6 0.037 0.051 0.014 4 0 no 0.456 0 0
1 49 GLU QG 108 no 65.0 80.9 0.045 0.055 0.011 6 3 no 0.220 0 0
1 50 MET QB 131 no 80.0 54.6 0.003 0.005 0.002 2 0 no 0.096 0 0
1 50 MET QG 71 no 25.0 59.3 0.032 0.054 0.022 9 3 no 0.348 0 0
1 53 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 53 PRO QD 15 no 100.0 0.0 0.000 0.001 0.001 15 4 no 0.077 0 0
1 53 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 54 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLY QA 8 no 100.0 99.8 1.127 1.130 0.003 22 12 no 0.149 0 0
1 57 VAL QG 48 no 100.0 100.0 0.026 0.026 0.000 11 1 no 0.214 0 0
1 59 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 59 LEU QD 60 no 100.0 94.1 0.298 0.317 0.019 10 4 no 0.313 0 0
1 60 LEU QB 59 no 100.0 98.2 0.005 0.005 0.000 10 4 no 0.084 0 0
1 60 LEU QD 4 no 45.0 62.9 0.014 0.022 0.008 27 11 no 0.155 0 0
1 61 GLU QG 130 no 35.0 38.3 0.003 0.007 0.004 2 0 no 0.143 0 0
1 62 LYS QB 20 no 100.0 100.0 0.005 0.005 0.000 14 2 no 0.168 0 0
1 62 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 84 no 95.0 90.5 0.152 0.168 0.016 8 3 no 0.293 0 0
1 64 TRP QB 47 no 90.0 100.0 0.006 0.006 0.000 11 1 no 0.000 0 0
1 66 MET QB 66 no 100.0 100.0 0.009 0.009 0.000 9 2 no 0.193 0 0
1 66 MET QG 27 no 15.0 94.8 0.033 0.035 0.002 13 2 no 0.161 0 0
1 67 ILE QG 49 no 100.0 95.1 0.312 0.327 0.016 11 2 no 0.293 0 0
1 68 GLU QB 45 no 100.0 98.5 0.013 0.013 0.000 11 0 no 0.138 0 0
1 68 GLU QG 26 no 55.0 95.9 0.357 0.373 0.015 13 1 no 0.175 0 0
1 69 ASN QB 111 no 60.0 96.6 0.037 0.038 0.001 5 0 no 0.100 0 0
1 69 ASN QD 93 no 80.0 95.9 0.117 0.122 0.005 7 2 no 0.154 0 0
1 70 GLU QB 83 no 95.0 29.2 0.000 0.001 0.001 8 3 no 0.093 0 0
1 70 GLU QG 135 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.150 0 0
1 72 ASN QB 37 no 50.0 82.6 0.383 0.463 0.080 12 4 no 0.483 0 0
1 72 ASN QD 31 no 95.0 14.8 0.000 0.003 0.002 13 4 no 0.155 0 0
1 73 ARG QB 30 no 50.0 36.7 0.022 0.061 0.039 13 4 no 0.279 0 0
1 73 ARG QD 78 no 10.0 100.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 73 ARG QG 64 no 75.0 35.0 0.050 0.142 0.092 9 0 no 0.448 0 0
1 74 ASP QB 16 no 45.0 88.4 0.044 0.049 0.006 15 8 no 0.176 0 0
1 75 LYS QB 92 no 10.0 99.8 0.106 0.106 0.000 7 2 no 0.047 0 0
1 76 GLU QB 106 no 80.0 68.0 0.005 0.007 0.002 6 1 no 0.141 0 0
1 77 PRO QB 70 no 100.0 97.6 0.486 0.498 0.012 9 3 no 0.215 0 0
1 77 PRO QD 139 no 15.0 100.0 0.050 0.050 0.000 1 1 no 0.000 0 0
1 77 PRO QG 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 78 ASN QB 100 no 40.0 35.2 0.003 0.008 0.005 7 3 no 0.243 0 0
1 78 ASN QD 118 no 25.0 77.4 0.028 0.036 0.008 5 3 no 0.263 0 0
1 79 PHE QB 41 no 100.0 100.0 0.003 0.003 0.000 12 6 no 0.132 0 0
1 79 PHE QD 86 no 100.0 99.9 4.234 4.236 0.002 8 4 no 0.091 0 0
1 79 PHE QE 134 no 30.0 100.0 0.132 0.132 0.000 2 1 no 0.000 0 0
1 80 GLU QG 90 no 30.0 93.1 0.266 0.285 0.020 7 1 no 0.318 0 0
1 81 GLY QA 116 no 100.0 95.8 0.019 0.020 0.001 5 1 no 0.318 0 0
1 82 ARG QB 50 no 10.0 74.6 0.014 0.019 0.005 11 3 no 0.143 0 0
1 82 ARG QG 129 no 5.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 83 TYR QB 87 no 100.0 100.0 0.004 0.004 0.000 8 5 no 0.105 0 0
1 83 TYR QD 29 no 100.0 100.0 24.654 24.656 0.002 13 4 no 0.126 0 0
1 83 TYR QE 52 no 100.0 100.0 36.634 36.636 0.001 11 5 no 0.110 0 0
1 84 VAL QG 7 no 100.0 100.0 0.023 0.023 0.000 23 12 no 0.225 0 0
1 85 ASN QB 82 no 95.0 88.7 0.008 0.009 0.001 8 2 no 0.228 0 0
1 85 ASN QD 74 no 80.0 85.6 0.003 0.003 0.000 9 4 no 0.091 0 0
1 86 MET QB 23 no 90.0 100.0 0.093 0.093 0.000 14 7 no 0.018 0 0
1 86 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 87 LEU QB 40 no 100.0 96.3 0.494 0.513 0.019 12 5 no 0.216 0 0
1 87 LEU QD 34 no 85.0 98.8 3.528 3.570 0.042 13 7 no 0.314 0 0
1 88 VAL QG 12 no 100.0 64.7 2.701 4.174 1.473 18 5 yes 1.320 3 3
1 90 PRO QB 73 no 100.0 100.0 0.075 0.075 0.000 9 4 no 0.397 0 0
1 90 PRO QD 11 no 100.0 99.9 0.861 0.862 0.001 18 4 no 0.063 0 0
1 90 PRO QG 32 no 70.0 29.8 0.024 0.081 0.057 13 5 no 0.385 0 0
1 91 LYS QB 89 no 80.0 98.6 0.361 0.366 0.005 7 0 no 0.110 0 0
1 94 GLU QB 120 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.092 0 0
stop_
save_
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