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 |
|
|
521024 |
2lja   |
17927 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lja
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 1.387
_Stereo_assign_list.Total_e_high_states 54.972
_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 SER QB 161 no 95.0 87.8 0.000 0.000 0.000 1 0 no 0.046 0 0
1 4 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 SER QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 ASN QB 32 no 75.0 94.2 0.209 0.221 0.013 12 6 no 0.272 0 0
1 7 ASN QD 152 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 PRO QB 109 no 45.0 94.5 0.031 0.033 0.002 5 2 no 0.118 0 0
1 8 PRO QD 57 no 20.0 52.1 0.004 0.008 0.004 10 6 no 0.145 0 0
1 9 SER QB 136 no 65.0 98.8 0.057 0.058 0.001 3 0 no 0.071 0 0
1 12 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 PHE QB 52 no 50.0 99.9 0.008 0.008 0.000 10 0 no 0.013 0 0
1 15 TYR QB 23 no 70.0 99.6 0.100 0.101 0.000 13 3 no 0.044 0 0
1 16 PRO QD 22 no 100.0 99.8 0.068 0.068 0.000 13 3 no 0.035 0 0
1 16 PRO QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASP QB 28 no 35.0 46.2 0.011 0.023 0.012 12 2 no 0.179 0 0
1 18 ILE QG 65 no 25.0 94.8 0.016 0.017 0.001 9 4 no 0.116 0 0
1 19 ASN QB 64 no 95.0 91.7 0.360 0.392 0.033 9 4 no 0.538 0 1
1 19 ASN QD 46 no 100.0 80.6 0.024 0.030 0.006 11 4 no 0.538 0 1
1 20 GLY QA 83 no 100.0 98.3 0.246 0.251 0.004 7 0 no 0.182 0 0
1 21 LYS QB 82 no 35.0 75.4 0.003 0.005 0.001 7 0 no 0.102 0 0
1 21 LYS QG 149 no 95.0 64.3 0.004 0.006 0.002 2 0 no 0.210 0 0
1 23 VAL QG 18 no 5.0 82.0 0.009 0.011 0.002 14 3 no 0.108 0 0
1 24 SER QB 8 no 35.0 67.1 0.016 0.024 0.008 16 0 no 0.201 0 0
1 25 LEU QB 51 no 85.0 99.0 0.508 0.512 0.005 10 0 no 0.217 0 0
1 27 ASP QB 41 no 45.0 94.7 0.354 0.374 0.020 11 1 no 0.336 0 0
1 28 LEU QB 38 no 95.0 75.7 0.014 0.019 0.005 11 0 no 0.280 0 0
1 29 LYS QD 158 no 10.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 29 LYS QG 40 no 90.0 97.8 1.972 2.016 0.044 11 1 no 0.283 0 0
1 30 GLY QA 107 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.074 0 0
1 31 LYS QB 106 no 25.0 73.1 0.011 0.015 0.004 5 0 no 0.122 0 0
1 31 LYS QD 148 no 10.0 94.1 0.106 0.112 0.007 2 0 no 0.137 0 0
1 32 TYR QB 6 no 100.0 99.9 1.748 1.749 0.001 17 4 no 0.097 0 0
1 34 TYR QB 4 no 95.0 99.2 0.001 0.001 0.000 19 2 no 0.142 0 0
1 35 ILE QG 86 no 90.0 99.5 0.226 0.227 0.001 7 1 no 0.099 0 0
1 36 ASP QB 68 no 50.0 87.7 0.168 0.192 0.024 8 0 no 0.235 0 0
1 37 VAL QG 3 no 15.0 83.3 0.003 0.003 0.001 21 0 no 0.051 0 0
1 38 TRP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 41 TRP QB 81 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.085 0 0
1 42 CYS QB 54 no 70.0 98.9 0.423 0.428 0.005 10 3 no 0.264 0 0
1 43 GLY QA 77 no 100.0 99.7 3.121 3.130 0.009 8 6 no 0.144 0 0
1 44 PRO QB 126 no 100.0 100.0 0.001 0.001 0.000 4 3 no 0.113 0 0
1 44 PRO QD 103 no 100.0 100.0 0.006 0.006 0.000 6 5 no 0.128 0 0
1 44 PRO QG 135 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 CYS QB 102 no 5.0 88.1 0.012 0.013 0.002 6 2 no 0.141 0 0
1 46 ARG QB 99 no 25.0 98.8 0.022 0.022 0.000 6 1 no 0.048 0 0
1 46 ARG QD 73 no 75.0 99.8 0.472 0.473 0.001 8 2 no 0.069 0 0
1 46 ARG QG 88 no 20.0 93.1 0.274 0.294 0.020 7 3 no 0.277 0 0
1 48 GLU QB 120 no 50.0 67.2 0.040 0.060 0.020 4 0 no 0.259 0 0
1 48 GLU QG 119 no 20.0 87.4 0.013 0.015 0.002 4 0 no 0.187 0 0
1 49 LEU QB 21 no 95.0 98.8 0.956 0.967 0.011 13 3 no 0.360 0 0
1 50 PRO QB 108 no 100.0 100.0 0.003 0.003 0.000 5 2 no 0.158 0 0
1 50 PRO QD 56 no 75.0 99.5 0.282 0.284 0.001 10 4 no 0.121 0 0
1 50 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 52 LEU QB 42 no 15.0 83.9 0.017 0.020 0.003 11 2 no 0.167 0 0
1 53 LYS QG 118 no 25.0 10.9 0.004 0.033 0.030 4 0 no 0.662 0 1
1 54 GLU QB 157 no 70.0 99.8 0.187 0.187 0.000 1 0 no 0.064 0 0
1 54 GLU QG 133 no 50.0 17.7 0.004 0.021 0.017 3 0 no 0.291 0 0
1 55 LEU QB 61 no 50.0 92.7 0.252 0.272 0.020 9 1 no 0.184 0 0
1 56 GLU QB 117 no 45.0 98.9 0.157 0.159 0.002 4 0 no 0.135 0 0
1 56 GLU QG 116 no 75.0 80.0 0.145 0.181 0.036 4 0 no 0.303 0 0
1 57 GLU QG 115 no 60.0 98.1 0.396 0.403 0.007 4 0 no 0.214 0 0
1 58 LYS QB 27 no 85.0 99.8 1.056 1.058 0.002 12 2 no 0.085 0 0
1 58 LYS QD 156 no 30.0 95.4 0.052 0.055 0.003 1 0 no 0.175 0 0
1 58 LYS QE 155 no 20.0 98.4 0.040 0.041 0.001 1 0 no 0.075 0 0
1 58 LYS QG 63 no 100.0 84.7 0.000 0.000 0.000 9 2 no 0.020 0 0
1 59 TYR QB 60 no 100.0 100.0 0.001 0.001 0.000 9 0 no 0.100 0 0
1 61 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QB 98 no 40.0 89.3 0.054 0.061 0.006 6 0 no 0.160 0 0
1 62 LYS QD 146 no 35.0 87.8 0.183 0.208 0.025 2 0 no 0.392 0 0
1 62 LYS QG 145 no 60.0 79.7 0.063 0.079 0.016 2 0 no 0.225 0 0
1 63 ASP QB 105 no 15.0 65.0 0.006 0.009 0.003 5 0 no 0.152 0 0
1 64 ILE QG 87 no 50.0 95.5 0.159 0.166 0.007 7 2 no 0.165 0 0
1 65 HIS QB 37 no 65.0 98.4 0.076 0.077 0.001 11 0 no 0.146 0 0
1 66 PHE QB 80 no 65.0 100.0 0.120 0.120 0.000 7 0 no 0.000 0 0
1 67 VAL QG 2 no 100.0 100.0 0.472 0.472 0.000 22 0 no 0.053 0 0
1 69 LEU QB 19 no 70.0 98.2 0.814 0.829 0.015 13 0 no 0.183 0 0
1 70 SER QB 5 no 95.0 96.3 0.443 0.460 0.017 17 1 no 0.185 0 0
1 71 CYS QB 50 no 30.0 93.5 0.010 0.010 0.001 10 0 no 0.077 0 0
1 72 ASP QB 17 no 80.0 71.3 0.036 0.051 0.015 14 3 no 0.230 0 0
1 74 ASN QB 31 no 45.0 0.2 0.000 0.029 0.029 12 4 no 0.516 0 1
1 74 ASN QD 76 no 100.0 99.1 1.507 1.521 0.014 8 4 no 0.209 0 0
1 75 LYS QB 104 no 100.0 100.0 0.144 0.144 0.000 5 0 no 0.000 0 0
1 75 LYS QE 101 no 100.0 99.1 3.915 3.950 0.035 6 2 no 0.251 0 0
1 75 LYS QG 45 no 95.0 99.6 3.948 3.962 0.014 11 4 no 0.215 0 0
1 76 LYS QB 132 no 100.0 99.0 0.833 0.841 0.008 3 0 no 0.272 0 0
1 78 TRP QB 29 no 100.0 100.0 0.004 0.004 0.000 12 3 no 0.100 0 0
1 79 GLU QB 72 no 40.0 97.6 0.125 0.128 0.003 8 2 no 0.111 0 0
1 79 GLU QG 15 no 85.0 98.9 4.323 4.370 0.047 15 4 no 0.313 0 0
1 80 ASN QB 55 no 60.0 92.1 0.129 0.140 0.011 10 4 no 0.161 0 0
1 80 ASN QD 44 no 65.0 83.2 0.267 0.321 0.054 11 4 no 0.318 0 0
1 81 MET QB 67 no 100.0 98.8 0.022 0.022 0.000 8 0 no 0.299 0 0
1 81 MET QG 39 no 90.0 95.2 0.572 0.601 0.029 11 1 no 0.261 0 0
1 82 VAL QG 1 no 85.0 97.9 0.395 0.403 0.009 39 9 no 0.177 0 0
1 84 LYS QB 97 no 40.0 99.6 0.737 0.740 0.003 6 0 no 0.081 0 0
1 85 ASP QB 144 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLN QB 143 no 100.0 100.0 0.007 0.007 0.000 2 0 no 0.000 0 0
1 86 GLN QE 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LYS QB 114 no 25.0 71.9 0.012 0.016 0.005 4 0 no 0.131 0 0
1 88 LYS QG 131 no 85.0 52.9 0.010 0.018 0.009 3 0 no 0.224 0 0
1 89 GLY QA 96 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.133 0 0
1 90 ILE QG 95 no 35.0 88.2 0.028 0.031 0.004 6 0 no 0.125 0 0
1 91 GLN QB 24 no 65.0 87.3 0.132 0.151 0.019 13 4 no 0.212 0 0
1 91 GLN QE 53 no 15.0 58.6 0.008 0.013 0.006 10 2 no 0.164 0 0
1 91 GLN QG 150 no 85.0 35.0 0.001 0.004 0.002 2 1 no 0.177 0 0
1 92 LEU QB 16 no 10.0 99.5 0.133 0.134 0.001 14 0 no 0.063 0 0
1 93 HIS QB 71 no 100.0 100.0 0.000 0.000 0.000 8 2 no 0.044 0 0
1 94 MET QB 36 no 100.0 98.8 5.056 5.117 0.061 11 0 no 0.350 0 0
1 94 MET QG 59 no 95.0 92.3 0.163 0.176 0.014 9 0 no 0.253 0 0
1 95 GLY QA 49 no 60.0 95.3 0.145 0.152 0.007 10 0 no 0.230 0 0
1 98 ARG QB 48 no 80.0 99.5 1.664 1.673 0.009 10 0 no 0.167 0 0
1 100 PHE QB 35 no 95.0 65.4 0.012 0.019 0.007 11 0 no 0.213 0 0
1 101 MET QB 138 no 15.0 98.0 0.003 0.003 0.000 3 1 no 0.034 0 0
1 102 ASP QB 94 no 65.0 96.2 0.062 0.064 0.002 6 0 no 0.095 0 0
1 104 TYR QB 34 no 5.0 58.7 0.006 0.010 0.004 11 0 no 0.102 0 0
1 105 LEU QB 85 no 35.0 98.9 0.002 0.002 0.000 7 1 no 0.015 0 0
1 107 ASN QD 141 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.092 0 0
1 108 GLY QA 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ILE QG 84 no 30.0 65.5 0.018 0.027 0.009 7 1 no 0.196 0 0
1 110 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 110 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 111 ARG QD 26 no 50.0 77.6 0.024 0.031 0.007 12 2 no 0.212 0 0
1 111 ARG QG 93 no 100.0 99.5 2.475 2.487 0.012 6 0 no 0.211 0 0
1 112 PHE QB 25 no 55.0 91.2 0.021 0.023 0.002 12 0 no 0.097 0 0
1 113 ILE QG 66 no 95.0 90.4 0.123 0.136 0.013 8 0 no 0.151 0 0
1 114 LEU QB 62 no 45.0 98.2 0.082 0.083 0.002 9 2 no 0.141 0 0
1 115 LEU QB 13 no 95.0 93.4 0.018 0.019 0.001 15 3 no 0.166 0 0
1 116 ASP QB 14 no 15.0 25.5 0.007 0.027 0.020 15 4 no 0.335 0 0
1 117 ARG QG 58 no 15.0 99.4 0.011 0.011 0.000 9 0 no 0.034 0 0
1 118 ASP QB 69 no 15.0 17.7 0.008 0.045 0.037 8 1 no 0.320 0 0
1 119 GLY QA 43 no 100.0 98.8 0.608 0.615 0.007 11 3 no 0.161 0 0
1 120 LYS QB 79 no 95.0 98.8 1.410 1.427 0.017 7 0 no 0.489 0 0
1 120 LYS QG 124 no 95.0 99.2 0.287 0.290 0.002 4 1 no 0.161 0 0
1 121 ILE QG 7 no 90.0 99.4 0.983 0.989 0.006 16 0 no 0.237 0 0
1 122 ILE QG 11 no 85.0 43.0 0.004 0.009 0.005 16 4 no 0.182 0 0
1 123 SER QB 9 no 100.0 98.6 0.280 0.284 0.004 16 2 no 0.117 0 0
1 125 ASN QB 75 no 60.0 53.2 0.082 0.154 0.072 8 4 no 0.451 0 0
1 125 ASN QD 127 no 100.0 82.8 0.060 0.072 0.012 4 4 no 0.451 0 0
1 126 MET QG 20 no 70.0 92.3 0.078 0.084 0.007 13 2 no 0.167 0 0
1 128 ARG QB 30 no 55.0 90.7 0.159 0.175 0.016 12 4 no 0.454 0 0
1 128 ARG QD 90 no 90.0 97.4 1.336 1.371 0.035 7 5 no 0.508 0 1
1 129 PRO QB 123 no 95.0 99.7 1.385 1.389 0.004 4 1 no 0.196 0 0
1 129 PRO QD 74 no 80.0 99.9 0.873 0.874 0.001 8 4 no 0.091 0 0
1 129 PRO QG 130 no 10.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 130 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 131 ASP QB 12 no 70.0 90.8 0.149 0.164 0.015 15 0 no 0.441 0 0
1 132 PRO QB 92 no 95.0 39.2 0.000 0.001 0.000 6 0 no 0.067 0 0
1 133 LYS QB 100 no 65.0 90.5 0.061 0.068 0.006 6 2 no 0.173 0 0
1 133 LYS QG 139 no 60.0 80.4 0.033 0.041 0.008 3 2 no 0.233 0 0
1 136 GLU QG 78 no 45.0 75.5 0.103 0.137 0.034 7 0 no 0.368 0 0
1 137 LYS QD 154 no 55.0 99.0 0.194 0.196 0.002 1 0 no 0.157 0 0
1 137 LYS QE 153 no 55.0 99.6 0.536 0.538 0.002 1 0 no 0.101 0 0
1 137 LYS QG 113 no 45.0 38.7 0.006 0.016 0.010 4 0 no 0.208 0 0
1 138 PHE QB 33 no 100.0 99.9 0.136 0.136 0.000 11 0 no 0.045 0 0
1 139 ASN QB 10 no 35.0 69.8 0.012 0.017 0.005 16 4 no 0.198 0 0
1 139 ASN QD 89 no 35.0 90.1 0.006 0.007 0.001 7 4 no 0.082 0 0
1 140 GLU QG 47 no 100.0 96.1 0.584 0.608 0.024 10 0 no 0.196 0 0
1 141 LEU QB 91 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 142 LEU QB 112 no 80.0 100.0 0.172 0.172 0.000 4 0 no 0.018 0 0
1 144 LEU QB 128 no 90.0 93.3 0.054 0.058 0.004 3 0 no 0.086 0 0
1 145 GLU QB 111 no 50.0 71.1 0.016 0.022 0.006 4 0 no 0.230 0 0
1 145 GLU QG 110 no 40.0 68.3 0.160 0.235 0.074 4 0 no 0.429 0 0
stop_
save_
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