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 |
|
|
445004 |
2kil   |
16278 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kil
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_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 1.143
_Stereo_assign_list.Total_e_high_states 494.244
_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 3 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PHE QB 88 no 100.0 99.9 1.945 1.946 0.001 4 0 no 0.100 0 0
1 8 VAL QG 1 no 100.0 100.0 38.264 38.277 0.013 37 15 no 0.100 0 0
1 9 LEU QB 67 no 100.0 100.0 0.577 0.577 0.000 7 4 no 0.019 0 0
1 9 LEU QD 19 no 100.0 100.0 12.090 12.092 0.002 18 4 no 0.089 0 0
1 11 ASP QB 71 no 100.0 99.7 1.048 1.051 0.003 6 0 no 0.077 0 0
1 12 MET QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 VAL QG 21 no 100.0 99.9 7.574 7.580 0.005 17 4 no 0.085 0 0
1 14 VAL QG 17 no 100.0 99.7 8.075 8.104 0.028 19 6 no 0.211 0 0
1 16 GLN QB 35 no 100.0 99.9 0.995 0.996 0.001 12 4 no 0.055 0 0
1 16 GLN QG 62 no 100.0 99.6 1.688 1.695 0.007 7 1 no 0.098 0 0
1 17 CYS QB 38 no 100.0 99.9 0.098 0.098 0.000 11 4 no 0.029 0 0
1 18 GLY QA 46 no 100.0 96.8 1.387 1.432 0.046 9 3 no 0.188 0 0
1 19 MET QG 58 no 90.0 99.2 1.296 1.307 0.010 8 3 no 0.119 0 0
1 21 VAL QG 10 no 100.0 99.5 11.473 11.534 0.061 23 14 no 0.275 0 0
1 22 TRP QB 28 no 100.0 100.0 1.684 1.684 0.000 13 4 no 0.030 0 0
1 23 ASN QB 99 no 100.0 100.0 1.628 1.628 0.000 3 0 no 0.000 0 0
1 24 GLU QB 37 no 100.0 96.2 0.480 0.499 0.019 11 4 no 0.133 0 0
1 25 LEU QD 7 no 100.0 99.9 15.105 15.115 0.009 25 6 no 0.116 0 0
1 26 LEU QB 30 no 100.0 98.7 1.090 1.104 0.014 13 6 no 0.163 0 0
1 26 LEU QD 18 no 100.0 99.9 20.438 20.462 0.024 18 4 no 0.133 0 0
1 28 LYS QB 70 no 80.0 99.9 0.056 0.056 0.000 6 0 no 0.020 0 0
1 31 PRO QB 98 no 50.0 93.4 0.007 0.007 0.000 3 0 no 0.052 0 0
1 31 PRO QG 78 no 100.0 98.8 0.465 0.470 0.006 5 0 no 0.120 0 0
1 32 LYS QB 107 no 100.0 100.0 0.244 0.244 0.000 1 0 no 0.000 0 0
1 36 TYR QB 87 no 35.0 99.6 0.024 0.024 0.000 4 0 no 0.029 0 0
1 37 VAL QG 16 no 100.0 99.8 10.571 10.594 0.023 19 6 no 0.164 0 0
1 38 SER QB 39 no 100.0 99.8 4.953 4.965 0.012 10 1 no 0.205 0 0
1 40 LYS QB 45 no 100.0 99.9 0.841 0.841 0.001 9 2 no 0.087 0 0
1 40 LYS QG 34 no 100.0 98.0 0.326 0.332 0.007 12 4 no 0.158 0 0
1 47 LEU QB 66 no 100.0 100.0 0.006 0.006 0.000 7 4 no 0.129 0 0
1 47 LEU QD 11 no 100.0 99.9 25.176 25.190 0.014 22 9 no 0.146 0 0
1 48 PHE QB 73 no 100.0 99.5 2.315 2.326 0.011 6 2 no 0.123 0 0
1 51 VAL QG 8 no 100.0 97.1 2.189 2.255 0.066 25 9 no 0.251 0 0
1 52 GLN QB 97 no 100.0 97.0 0.582 0.600 0.018 3 0 no 0.143 0 0
1 52 GLN QG 29 no 100.0 88.3 0.500 0.566 0.066 13 5 no 0.249 0 0
1 53 ASP QB 48 no 100.0 98.7 0.694 0.703 0.009 9 4 no 0.116 0 0
1 56 GLN QB 77 no 100.0 99.9 3.468 3.470 0.002 5 0 no 0.062 0 0
1 57 ARG QD 36 no 100.0 99.8 0.574 0.575 0.001 11 4 no 0.073 0 0
1 58 LEU QD 24 no 100.0 99.9 7.760 7.768 0.009 16 6 no 0.166 0 0
1 59 ASN QB 86 no 100.0 83.0 0.307 0.370 0.063 4 0 no 0.269 0 0
1 60 MET QB 57 no 100.0 99.4 0.651 0.655 0.004 8 3 no 0.079 0 0
1 60 MET QG 74 no 100.0 98.9 0.334 0.337 0.004 6 3 no 0.125 0 0
1 61 PRO QB 104 no 100.0 94.2 0.322 0.342 0.020 2 0 no 0.146 0 0
1 62 ILE QG 25 no 100.0 98.5 3.317 3.369 0.052 16 7 no 0.249 0 0
1 63 GLN QB 69 no 30.0 42.0 0.005 0.011 0.006 6 0 no 0.145 0 0
1 63 GLN QG 52 no 70.0 99.7 1.220 1.223 0.004 8 0 no 0.116 0 0
1 64 ASP QB 103 no 30.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 VAL QG 9 no 100.0 100.0 20.083 20.089 0.006 24 5 no 0.125 0 0
1 66 VAL QG 20 no 100.0 100.0 8.451 8.455 0.004 18 7 no 0.105 0 0
1 67 LYS QG 51 no 100.0 99.6 0.765 0.768 0.003 8 0 no 0.123 0 0
1 70 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 GLN QG 47 no 100.0 99.4 0.484 0.486 0.003 9 4 no 0.072 0 0
1 73 LEU QB 64 no 100.0 99.0 0.813 0.821 0.008 7 2 no 0.101 0 0
1 73 LEU QD 5 no 100.0 100.0 24.808 24.810 0.002 32 15 no 0.075 0 0
1 75 ASN QB 63 no 100.0 99.0 0.573 0.579 0.006 7 2 no 0.100 0 0
1 76 GLY QA 65 no 100.0 99.9 1.387 1.389 0.002 7 4 no 0.062 0 0
1 77 LEU QB 105 no 100.0 100.0 0.010 0.010 0.000 2 1 no 0.000 0 0
1 77 LEU QD 6 no 100.0 99.9 18.156 18.165 0.009 29 12 no 0.198 0 0
1 80 ARG QD 55 no 100.0 97.8 0.517 0.528 0.012 8 2 no 0.190 0 0
1 80 ARG QG 44 no 85.0 99.1 0.532 0.537 0.005 9 2 no 0.198 0 0
1 81 HIS QB 100 no 50.0 82.7 0.011 0.014 0.002 3 2 no 0.117 0 0
1 83 ASP QB 95 no 95.0 98.4 0.108 0.110 0.002 3 0 no 0.071 0 0
1 84 VAL QG 3 no 100.0 99.9 22.773 22.807 0.034 34 5 no 0.194 0 0
1 94 LEU QB 85 no 100.0 99.9 0.226 0.226 0.000 4 0 no 0.034 0 0
1 95 VAL QG 4 no 100.0 99.7 16.475 16.518 0.043 32 4 no 0.225 0 0
1 96 MET QG 76 no 55.0 99.9 0.537 0.538 0.001 5 0 no 0.059 0 0
1 97 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 98 ILE QG 60 no 100.0 99.8 0.093 0.093 0.000 7 0 no 0.044 0 0
1 101 VAL QG 27 no 100.0 99.9 12.197 12.210 0.013 14 4 no 0.167 0 0
1 102 ILE QG 56 no 100.0 100.0 1.121 1.122 0.001 8 3 no 0.047 0 0
1 103 GLY QA 68 no 100.0 100.0 1.760 1.760 0.000 7 5 no 0.025 0 0
1 106 VAL QG 13 no 100.0 98.7 4.375 4.434 0.059 21 8 no 0.249 0 0
1 107 ASN QB 42 no 100.0 96.0 0.295 0.307 0.012 9 0 no 0.129 0 0
1 108 LYS QG 50 no 100.0 100.0 2.551 2.551 0.000 8 0 no 0.000 0 0
1 115 LEU QD 15 no 100.0 99.0 1.629 1.646 0.017 19 6 no 0.151 0 0
1 120 GLY QA 40 no 90.0 97.4 0.022 0.023 0.001 10 2 no 0.050 0 0
1 121 GLN QB 102 no 20.0 86.7 0.013 0.015 0.002 2 0 no 0.117 0 0
1 122 LEU QD 84 no 100.0 99.9 4.394 4.398 0.004 4 0 no 0.126 0 0
1 123 LEU QD 26 no 100.0 100.0 10.614 10.618 0.004 15 4 no 0.096 0 0
1 124 PRO QD 59 no 100.0 95.8 0.088 0.092 0.004 8 4 no 0.096 0 0
1 127 GLN QB 83 no 100.0 100.0 1.406 1.406 0.000 4 0 no 0.044 0 0
1 130 LEU QB 23 no 100.0 99.6 3.445 3.458 0.013 16 6 no 0.141 0 0
1 130 LEU QD 12 no 100.0 99.8 14.513 14.538 0.025 22 10 no 0.190 0 0
1 131 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 131 ARG QG 94 no 100.0 100.0 0.864 0.864 0.000 3 0 no 0.032 0 0
1 133 SER QB 75 no 100.0 98.9 1.551 1.569 0.018 5 0 no 0.170 0 0
1 138 LEU QD 32 no 100.0 99.8 4.803 4.812 0.009 12 3 no 0.136 0 0
1 140 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 141 CYS QB 79 no 95.0 98.5 0.187 0.190 0.003 5 3 no 0.136 0 0
1 143 GLU QG 33 no 100.0 96.5 0.693 0.718 0.025 12 4 no 0.179 0 0
1 144 GLY QA 93 no 100.0 100.0 0.579 0.579 0.000 3 0 no 0.000 0 0
1 145 LEU QD 14 no 100.0 99.9 21.614 21.631 0.017 20 6 no 0.125 0 0
1 146 LEU QD 22 no 100.0 99.9 23.672 23.688 0.016 16 5 no 0.141 0 0
1 147 PHE QB 82 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
1 148 GLY QA 80 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.027 0 0
1 151 GLN QG 92 no 95.0 99.6 0.547 0.549 0.002 3 0 no 0.183 0 0
1 154 GLN QB 81 no 100.0 100.0 0.182 0.182 0.000 4 0 no 0.007 0 0
1 155 GLN QE 53 no 100.0 99.5 2.927 2.941 0.014 8 1 no 0.123 0 0
1 159 ILE QG 43 no 100.0 100.0 1.381 1.381 0.000 9 1 no 0.000 0 0
1 161 HIS QB 54 no 100.0 87.9 0.292 0.332 0.040 8 2 no 0.252 0 0
1 165 MET QB 91 no 10.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 168 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 172 CYS QB 72 no 95.0 99.4 0.222 0.224 0.001 6 2 no 0.120 0 0
1 173 MET QG 41 no 100.0 99.2 1.110 1.119 0.009 9 0 no 0.120 0 0
1 174 LEU QD 2 no 100.0 99.8 28.917 28.965 0.049 36 12 no 0.157 0 0
1 178 LEU QB 61 no 100.0 100.0 0.558 0.558 0.000 7 1 no 0.000 0 0
1 178 LEU QD 31 no 100.0 100.0 33.846 33.847 0.001 12 2 no 0.047 0 0
stop_
save_
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