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 |
|
|
397617 |
1t0g   |
6138 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1t0g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_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 1.489
_Stereo_assign_list.Total_e_high_states 136.442
_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 8 HIS QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 59 no 0.0 0.0 0.000 0.000 0.000 15 8 no 0.052 0 0
1 9 LEU QD 58 no 75.0 98.8 0.915 0.927 0.012 15 8 no 0.196 0 0
1 10 GLU QB 101 no 10.0 99.8 0.003 0.003 0.000 10 5 no 0.011 0 0
1 10 GLU QG 78 no 70.0 98.1 0.598 0.610 0.012 13 5 no 0.196 0 0
1 11 GLU QB 126 no 100.0 99.7 1.443 1.447 0.004 8 4 no 0.187 0 0
1 11 GLU QG 60 no 100.0 11.2 0.005 0.046 0.041 15 9 no 0.278 0 0
1 12 PHE QB 14 no 100.0 58.8 0.046 0.077 0.032 27 16 no 0.278 0 0
1 15 GLU QB 117 no 100.0 0.1 0.000 0.000 0.000 8 2 no 0.066 0 0
1 15 GLU QG 148 no 5.0 100.0 0.014 0.014 0.000 4 0 no 0.000 0 0
1 16 GLN QB 45 no 45.0 99.4 0.468 0.470 0.003 16 5 no 0.106 0 0
1 16 GLN QE 85 no 0.0 0.0 0.000 0.015 0.015 12 4 no 0.166 0 0
1 16 GLN QG 100 no 100.0 99.4 0.722 0.727 0.005 10 5 no 0.146 0 0
1 17 LEU QB 33 no 100.0 99.9 0.566 0.566 0.000 19 9 no 0.068 0 0
1 17 LEU QD 7 no 100.0 98.4 1.077 1.095 0.018 41 17 no 0.134 0 0
1 18 SER QB 145 no 70.0 99.4 0.187 0.188 0.001 5 2 no 0.083 0 0
1 19 GLN QB 111 no 100.0 100.0 0.290 0.290 0.000 9 5 no 0.000 0 0
1 19 GLN QE 114 no 90.0 99.9 0.218 0.218 0.000 9 8 no 0.064 0 0
1 19 GLN QG 89 no 100.0 58.0 0.001 0.002 0.001 12 7 no 0.095 0 0
1 20 TYR QB 65 no 95.0 99.1 0.220 0.222 0.002 14 4 no 0.098 0 0
1 21 ASN QB 69 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.150 0 0
1 21 ASN QD 123 no 20.0 98.8 0.055 0.055 0.001 8 3 no 0.063 0 0
1 22 GLY QA 53 no 15.0 93.6 0.059 0.063 0.004 15 4 no 0.182 0 0
1 24 ASP QB 51 no 25.0 95.7 0.221 0.231 0.010 15 3 no 0.172 0 0
1 25 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 GLU QG 141 no 5.0 89.7 0.045 0.050 0.005 6 2 no 0.202 0 0
1 26 SER QB 136 no 35.0 91.9 0.300 0.327 0.027 6 0 no 0.412 0 0
1 27 LYS QB 92 no 100.0 99.9 1.531 1.532 0.001 11 5 no 0.111 0 0
1 27 LYS QE 143 no 85.0 99.9 1.387 1.388 0.002 6 3 no 0.110 0 0
1 27 LYS QG 71 no 75.0 98.9 0.790 0.798 0.008 14 8 no 0.172 0 0
1 28 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 28 PRO QD 42 no 10.0 97.0 0.007 0.008 0.000 17 13 no 0.058 0 0
1 28 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.055 0 0
1 29 ILE QG 13 no 55.0 91.2 0.030 0.032 0.003 27 9 no 0.088 0 0
1 30 TYR QB 122 no 100.0 100.0 0.021 0.021 0.000 8 3 no 0.000 0 0
1 31 VAL QG 11 no 75.0 97.1 1.436 1.479 0.043 33 9 no 0.259 0 0
1 33 ILE QG 19 no 100.0 0.0 0.000 0.001 0.001 23 2 no 0.071 0 0
1 34 LYS QB 121 no 50.0 99.4 0.131 0.132 0.001 8 3 no 0.077 0 0
1 34 LYS QE 152 no 25.0 99.2 0.058 0.058 0.000 1 1 no 0.082 0 0
1 34 LYS QG 106 no 15.0 94.7 0.018 0.019 0.001 9 4 no 0.081 0 0
1 35 GLY QA 75 no 100.0 0.0 0.000 0.005 0.005 13 4 no 0.112 0 0
1 36 ARG QB 23 no 100.0 15.0 0.000 0.001 0.001 22 9 no 0.158 0 0
1 36 ARG QD 113 no 15.0 79.2 0.003 0.004 0.001 9 6 no 0.120 0 0
1 36 ARG QG 55 no 95.0 99.8 2.610 2.616 0.006 15 6 no 0.184 0 0
1 37 VAL QG 4 no 100.0 100.0 7.302 7.305 0.003 47 14 no 0.140 0 0
1 38 PHE QB 44 no 100.0 100.0 0.007 0.007 0.000 16 5 no 0.135 0 0
1 39 ASP QB 62 no 90.0 100.0 0.173 0.173 0.000 15 10 no 0.008 0 0
1 40 VAL QG 1 no 100.0 99.9 12.862 12.871 0.009 50 11 no 0.133 0 0
1 43 GLY QA 73 no 100.0 99.7 0.034 0.034 0.000 13 1 no 0.042 0 0
1 44 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 20 7 no 0.007 0 0
1 44 LYS QD 84 no 50.0 86.6 0.127 0.146 0.020 12 4 no 0.195 0 0
1 44 LYS QE 127 no 55.0 98.3 0.329 0.335 0.006 8 5 no 0.236 0 0
1 44 LYS QG 18 no 75.0 97.0 0.059 0.061 0.002 25 13 no 0.088 0 0
1 45 SER QB 135 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 PHE QB 97 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.024 0 0
1 47 TYR QB 28 no 100.0 99.9 0.206 0.207 0.000 20 3 no 0.044 0 0
1 48 GLY QA 56 no 40.0 95.8 0.019 0.020 0.001 15 7 no 0.075 0 0
1 49 SER QB 144 no 65.0 98.5 0.138 0.140 0.002 5 1 no 0.119 0 0
1 50 GLY QA 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 91 no 30.0 90.7 0.084 0.093 0.009 11 2 no 0.199 0 0
1 52 ASP QB 98 no 0.0 0.0 0.000 0.007 0.007 10 2 no 0.199 0 0
1 53 TYR QB 80 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 54 SER QB 72 no 90.0 99.5 2.381 2.392 0.011 13 1 no 0.218 0 0
1 55 MET QB 125 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 55 MET QG 41 no 45.0 92.2 0.325 0.352 0.027 17 11 no 0.218 0 0
1 56 PHE QB 99 no 60.0 98.9 0.089 0.090 0.001 10 3 no 0.109 0 0
1 58 GLY QA 32 no 100.0 27.1 0.003 0.013 0.009 19 6 no 0.176 0 0
1 59 LYS QB 35 no 5.0 83.7 0.041 0.049 0.008 18 9 no 0.235 0 0
1 59 LYS QD 105 no 70.0 93.1 0.486 0.522 0.036 9 4 no 0.373 0 0
1 59 LYS QE 134 no 80.0 98.8 0.651 0.659 0.008 7 5 no 0.232 0 0
1 59 LYS QG 36 no 25.0 98.9 0.102 0.103 0.001 18 11 no 0.095 0 0
1 60 ASP QB 81 no 85.0 100.0 0.361 0.361 0.000 12 3 no 0.020 0 0
1 63 ARG QB 88 no 10.0 54.6 0.002 0.003 0.002 12 5 no 0.099 0 0
1 63 ARG QD 131 no 70.0 98.8 0.155 0.157 0.002 7 4 no 0.175 0 0
1 63 ARG QG 104 no 5.0 100.0 0.056 0.057 0.000 9 1 no 0.021 0 0
1 65 LEU QB 22 no 100.0 100.0 0.028 0.028 0.000 22 8 no 0.227 0 0
1 65 LEU QD 5 no 100.0 98.7 3.894 3.945 0.051 47 19 no 0.258 0 0
1 66 GLY QA 21 no 100.0 86.4 0.005 0.006 0.001 23 11 no 0.129 0 0
1 67 LYS QB 25 no 100.0 0.0 0.000 0.000 0.000 22 12 no 0.000 0 0
1 67 LYS QD 112 no 20.0 99.8 0.153 0.153 0.000 9 6 no 0.074 0 0
1 67 LYS QE 63 no 80.0 97.6 0.485 0.497 0.012 15 11 no 0.283 0 0
1 67 LYS QG 39 no 25.0 99.5 0.651 0.654 0.003 17 8 no 0.112 0 0
1 68 MET QB 128 no 100.0 99.4 0.576 0.579 0.004 7 2 no 0.139 0 0
1 68 MET QG 103 no 35.0 99.5 0.398 0.400 0.002 9 1 no 0.076 0 0
1 69 SER QB 30 no 95.0 96.7 0.602 0.623 0.021 20 8 no 0.225 0 0
1 70 LYS QB 102 no 45.0 99.9 0.118 0.119 0.000 10 6 no 0.026 0 0
1 70 LYS QD 110 no 80.0 96.0 0.510 0.531 0.021 9 5 no 0.231 0 0
1 70 LYS QE 146 no 35.0 100.0 0.290 0.290 0.000 5 4 no 0.026 0 0
1 70 LYS QG 49 no 95.0 99.1 2.085 2.104 0.019 16 9 no 0.310 0 0
1 71 ASN QB 38 no 100.0 99.6 2.713 2.724 0.010 17 7 no 0.164 0 0
1 71 ASN QD 57 no 85.0 99.5 0.957 0.962 0.005 15 8 no 0.130 0 0
1 72 GLU QB 129 no 65.0 97.4 0.290 0.298 0.008 7 3 no 0.164 0 0
1 72 GLU QG 140 no 40.0 91.5 0.046 0.050 0.004 6 2 no 0.264 0 0
1 73 GLU QB 124 no 45.0 98.8 0.175 0.177 0.002 8 4 no 0.120 0 0
1 73 GLU QG 142 no 35.0 98.4 0.262 0.266 0.004 6 3 no 0.151 0 0
1 74 ASP QB 64 no 70.0 98.8 0.437 0.442 0.005 14 3 no 0.307 0 0
1 75 VAL QG 2 no 100.0 99.8 14.582 14.608 0.026 50 22 no 0.235 0 0
1 76 SER QB 34 no 100.0 99.3 1.518 1.529 0.010 18 9 no 0.181 0 0
1 77 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 77 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 77 PRO QG 70 no 100.0 100.0 1.166 1.166 0.000 14 8 no 0.006 0 0
1 78 SER QB 87 no 80.0 96.6 0.496 0.514 0.018 12 5 no 0.232 0 0
1 79 LEU QB 120 no 30.0 52.3 0.028 0.053 0.025 8 3 no 0.315 0 0
1 79 LEU QD 15 no 100.0 99.6 8.008 8.042 0.034 26 12 no 0.236 0 0
1 80 GLU QB 139 no 45.0 79.5 0.052 0.066 0.014 6 2 no 0.182 0 0
1 80 GLU QG 130 no 80.0 97.3 0.838 0.861 0.024 7 4 no 0.275 0 0
1 81 GLY QA 119 no 15.0 69.9 0.033 0.048 0.014 8 3 no 0.191 0 0
1 82 LEU QB 37 no 5.0 44.3 0.003 0.008 0.004 17 7 no 0.118 0 0
1 82 LEU QD 6 no 100.0 98.2 3.988 4.059 0.071 44 23 no 0.293 0 0
1 84 GLU QB 115 no 35.0 99.1 0.302 0.305 0.003 8 1 no 0.173 0 0
1 84 GLU QG 83 no 40.0 99.3 0.401 0.404 0.003 12 4 no 0.124 0 0
1 85 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 85 LYS QD 133 no 95.0 99.0 1.843 1.861 0.018 7 5 no 0.304 0 0
1 85 LYS QE 150 no 5.0 96.5 0.007 0.007 0.000 3 2 no 0.067 0 0
1 85 LYS QG 77 no 65.0 99.4 1.801 1.811 0.010 13 5 no 0.198 0 0
1 86 GLU QB 24 no 100.0 99.5 0.059 0.059 0.000 22 10 no 0.304 0 0
1 86 GLU QG 118 no 15.0 97.1 0.018 0.018 0.001 8 3 no 0.069 0 0
1 87 ILE QG 20 no 100.0 96.6 0.148 0.153 0.005 23 7 no 0.110 0 0
1 88 ASN QB 74 no 65.0 58.2 0.025 0.044 0.018 13 4 no 0.178 0 0
1 88 ASN QD 48 no 45.0 99.5 0.388 0.390 0.002 16 9 no 0.127 0 0
1 90 LEU QB 17 no 85.0 72.4 0.017 0.024 0.006 25 13 no 0.206 0 0
1 90 LEU QD 3 no 100.0 99.8 21.304 21.338 0.033 49 21 no 0.235 0 0
1 91 ASN QB 86 no 100.0 100.0 0.018 0.018 0.000 12 5 no 0.221 0 0
1 91 ASN QD 82 no 0.0 0.0 0.000 0.010 0.010 12 4 no 0.162 0 0
1 92 ASP QB 90 no 90.0 99.3 0.172 0.174 0.001 11 2 no 0.151 0 0
1 93 TRP QB 16 no 100.0 100.0 0.016 0.016 0.000 25 7 no 0.213 0 0
1 94 GLU QB 43 no 100.0 100.0 0.000 0.000 0.000 16 4 no 0.017 0 0
1 94 GLU QG 66 no 100.0 95.8 0.345 0.360 0.015 14 5 no 0.258 0 0
1 96 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 96 LYS QD 79 no 5.0 97.6 0.040 0.041 0.001 13 6 no 0.128 0 0
1 96 LYS QE 109 no 35.0 99.9 0.844 0.844 0.000 9 5 no 0.090 0 0
1 96 LYS QG 46 no 10.0 19.9 0.003 0.017 0.013 16 7 no 0.151 0 0
1 97 PHE QB 50 no 5.0 31.4 0.012 0.039 0.027 15 0 no 0.222 0 0
1 98 GLU QB 52 no 100.0 100.0 0.021 0.021 0.000 15 4 no 0.246 0 0
1 98 GLU QG 67 no 70.0 98.2 0.270 0.275 0.005 14 6 no 0.145 0 0
1 100 LYS QB 54 no 95.0 95.5 0.012 0.012 0.001 15 5 no 0.194 0 0
1 100 LYS QD 108 no 25.0 99.3 0.837 0.843 0.006 9 5 no 0.216 0 0
1 100 LYS QE 132 no 65.0 98.0 0.330 0.337 0.007 7 5 no 0.183 0 0
1 100 LYS QG 76 no 100.0 0.0 0.000 0.004 0.004 13 5 no 0.163 0 0
1 101 TYR QB 26 no 45.0 82.6 0.045 0.055 0.010 21 9 no 0.167 0 0
1 102 PRO QB 107 no 30.0 99.3 0.059 0.060 0.000 9 5 no 0.037 0 0
1 102 PRO QD 61 no 100.0 97.4 0.004 0.004 0.000 15 10 no 0.084 0 0
1 102 PRO QG 27 no 100.0 0.0 0.000 0.003 0.003 21 14 no 0.089 0 0
1 103 VAL QG 10 no 90.0 99.7 3.390 3.401 0.011 35 11 no 0.184 0 0
1 104 VAL QG 12 no 100.0 100.0 5.103 5.104 0.002 32 14 no 0.070 0 0
1 105 GLY QA 31 no 45.0 99.1 0.230 0.232 0.002 20 11 no 0.088 0 0
1 106 ARG QB 93 no 15.0 38.6 0.056 0.144 0.089 11 6 no 0.387 0 0
1 106 ARG QD 95 no 90.0 97.8 2.229 2.279 0.050 11 7 no 0.295 0 0
1 106 ARG QG 40 no 100.0 0.4 0.000 0.005 0.005 17 10 no 0.205 0 0
1 107 VAL QG 8 no 100.0 98.9 6.360 6.428 0.068 40 14 no 0.295 0 0
1 108 VAL QG 9 no 25.0 80.3 0.806 1.003 0.197 37 15 no 0.387 0 0
1 109 SER QB 138 no 45.0 96.9 0.582 0.601 0.019 6 2 no 0.220 0 0
stop_
save_
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