NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
389920 |
1nwv   |
5506 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nwv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 40
_Stereo_assign_list.Deassign_percentage 38.1
_Stereo_assign_list.Model_count 42
_Stereo_assign_list.Total_e_low_states 54.303
_Stereo_assign_list.Total_e_high_states 94.417
_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 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.137 0 0
1 7 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 ARG QD 67 no 100.0 0.0 0.000 0.131 0.131 4 0 no 0.509 0 1
1 10 LEU QD 2 no 97.6 64.1 3.796 5.923 2.127 37 4 yes 2.681 19 98
1 15 LEU QD 3 no 90.5 6.9 0.255 3.709 3.455 36 6 yes 1.341 20 201
1 18 PRO QD 73 no 100.0 82.5 0.175 0.213 0.037 4 2 no 0.549 0 1
1 18 PRO QG 38 no 100.0 91.8 0.104 0.114 0.009 9 2 no 0.260 0 0
1 20 ILE QG 32 yes 92.9 58.8 0.449 0.763 0.314 10 1 yes 1.174 1 21
1 27 VAL QG 10 no 61.9 11.3 0.102 0.900 0.798 24 6 yes 1.099 4 40
1 28 GLY QA 26 no 47.6 56.3 0.018 0.031 0.014 15 4 no 0.324 0 0
1 30 VAL QG 9 no 97.6 74.6 3.013 4.037 1.024 24 4 yes 1.160 10 45
1 31 VAL QG 4 yes 85.7 18.0 0.902 5.007 4.104 34 6 yes 1.351 89 252
1 32 GLU QG 82 no 92.9 73.6 0.039 0.053 0.014 3 2 yes 1.030 1 2
1 34 GLU QG 93 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.144 0 0
1 36 ARG QG 103 no 23.8 86.7 0.020 0.023 0.003 1 0 no 0.281 0 0
1 37 PRO QD 66 no 54.8 8.9 0.051 0.573 0.522 4 0 yes 1.088 2 35
1 38 GLY QA 23 yes 83.3 64.8 0.107 0.166 0.058 15 1 no 0.641 0 1
1 40 ARG QD 92 no 100.0 0.0 0.000 0.068 0.068 2 0 no 0.426 0 0
1 40 ARG QG 91 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.157 0 0
1 41 ARG QD 46 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.209 0 0
1 41 ARG QG 36 no 85.7 46.6 0.044 0.094 0.050 9 0 no 0.364 0 0
1 43 PRO QD 45 no 100.0 0.0 0.000 0.116 0.116 6 0 yes 1.171 1 2
1 45 LEU QD 20 no 57.1 3.0 0.074 2.471 2.397 16 0 yes 1.304 21 146
1 47 PRO QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QG 100 no 0.0 0.0 0.000 0.782 0.782 2 2 yes 1.273 23 68
1 49 LEU QD 1 no 97.6 33.8 2.698 7.982 5.284 39 3 yes 1.753 81 273
1 52 LEU QD 13 no 95.2 60.0 1.586 2.645 1.059 23 4 yes 1.900 5 58
1 53 GLN QG 55 no 81.0 78.9 0.982 1.245 0.263 6 4 yes 1.155 3 6
1 55 LEU QD 15 no 69.0 66.6 6.297 9.462 3.165 20 2 yes 1.619 45 149
1 56 LYS QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 VAL QG 12 no 59.5 0.8 0.019 2.331 2.312 23 4 yes 1.384 20 112
1 65 LYS QD 88 no 95.2 60.0 0.006 0.011 0.004 2 0 no 0.554 0 1
1 66 LYS QD 49 no 54.8 15.1 0.034 0.222 0.189 6 1 no 0.872 0 11
1 66 LYS QG 87 no 64.3 47.8 0.099 0.207 0.108 2 0 no 0.861 0 14
1 67 LYS QB 59 no 50.0 47.8 0.101 0.211 0.110 5 2 no 0.699 0 12
1 67 LYS QD 74 yes 76.2 17.4 0.142 0.819 0.676 4 4 yes 1.739 7 16
1 67 LYS QG 86 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.204 0 0
1 68 SER QB 81 no 38.1 16.3 0.034 0.209 0.175 3 2 no 0.978 0 12
1 69 CYS QB 41 no 57.1 15.0 0.097 0.650 0.552 8 2 yes 1.270 6 37
1 70 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 70 PRO QD 14 yes 100.0 52.9 2.034 3.845 1.810 21 8 yes 1.460 18 93
1 70 PRO QG 72 no 100.0 0.0 0.000 0.120 0.120 4 2 no 0.430 0 0
1 72 PRO QB 28 no 59.5 13.2 0.077 0.584 0.508 12 5 yes 0.765 0 22
1 72 PRO QD 37 no 31.0 19.1 0.064 0.334 0.270 9 2 yes 1.056 1 19
1 72 PRO QG 17 no 100.0 11.9 0.144 1.211 1.067 19 2 yes 0.923 0 55
1 73 GLY QA 34 no 45.2 3.4 0.013 0.398 0.385 10 2 no 0.439 0 0
1 75 ILE QG 40 no 100.0 1.3 0.008 0.647 0.638 8 0 no 0.809 0 38
1 76 ARG QB 97 no 61.9 27.3 0.041 0.149 0.108 2 1 no 0.373 0 0
1 76 ARG QD 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 48 no 76.2 89.1 0.414 0.464 0.050 6 1 no 0.908 0 3
1 78 GLY QA 11 yes 100.0 12.0 0.134 1.118 0.984 23 2 yes 0.980 0 43
1 79 GLN QB 52 no 73.8 69.3 0.160 0.231 0.071 6 2 no 0.322 0 0
1 79 GLN QG 71 no 95.2 31.7 0.032 0.100 0.068 4 2 no 0.447 0 0
1 80 ILE QG 64 no 100.0 83.9 0.079 0.094 0.015 4 0 no 0.402 0 0
1 81 ASP QB 42 no 69.0 35.8 0.005 0.015 0.010 7 0 no 0.198 0 0
1 82 VAL QG 19 no 54.8 37.0 0.871 2.357 1.486 16 0 yes 1.543 10 53
1 83 PRO QB 80 no 100.0 100.0 0.091 0.091 0.000 3 2 no 0.346 0 0
1 83 PRO QD 16 no 97.6 67.5 1.020 1.512 0.492 20 6 yes 1.476 2 31
1 83 PRO QG 70 no 100.0 99.9 0.088 0.088 0.000 4 2 no 0.418 0 0
1 84 GLY QA 44 no 92.9 69.0 0.042 0.060 0.019 6 0 no 0.449 0 0
1 85 GLY QA 33 yes 100.0 89.6 0.213 0.238 0.025 10 2 no 0.238 0 0
1 86 ILE QG 35 no 52.4 54.4 0.201 0.370 0.169 10 5 no 0.378 0 0
1 87 LEU QB 79 no 69.0 53.4 0.052 0.098 0.045 3 2 no 0.589 0 3
1 87 LEU QD 25 no 42.9 2.4 0.031 1.266 1.235 15 4 no 0.990 0 84
1 88 PHE QB 68 yes 100.0 84.4 0.942 1.116 0.174 4 1 no 0.334 0 0
1 89 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.005 0 0
1 92 ILE QG 22 no 100.0 16.3 0.243 1.490 1.247 15 0 yes 0.935 0 106
1 93 SER QB 63 no 64.3 82.3 1.098 1.335 0.237 4 0 yes 1.692 25 26
1 94 PHE QB 29 yes 100.0 64.1 0.971 1.514 0.543 11 2 yes 1.030 8 47
1 96 CYS QB 47 yes 97.6 90.5 0.589 0.651 0.062 6 1 no 0.715 0 3
1 97 ASN QB 51 no 21.4 1.1 0.001 0.114 0.112 6 2 no 0.888 0 9
1 99 GLY QA 27 yes 100.0 100.0 0.437 0.437 0.000 13 0 no 0.000 0 0
1 100 TYR QB 58 no 61.9 3.4 0.012 0.360 0.348 5 2 yes 1.047 1 24
1 101 LYS QB 96 yes 100.0 100.0 0.106 0.106 0.000 2 1 no 0.000 0 0
1 102 LEU QD 7 yes 76.2 52.4 1.426 2.721 1.295 24 2 yes 1.088 7 88
1 103 PHE QB 104 yes 100.0 100.0 0.141 0.141 0.000 1 1 no 0.000 0 0
1 104 GLY QA 62 no 71.4 61.2 0.098 0.161 0.062 4 0 no 0.468 0 0
1 108 SER QB 61 no 47.6 2.7 0.004 0.164 0.159 4 0 no 0.917 0 8
1 109 PHE QB 43 no 64.3 16.9 0.021 0.126 0.104 6 0 no 0.435 0 0
1 111 LEU QD 8 no 88.1 50.2 0.325 0.647 0.322 24 3 yes 1.024 1 17
1 112 ILE QG 18 no 64.3 22.8 0.544 2.380 1.836 18 3 yes 0.998 0 92
1 113 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 GLY QA 30 no 38.1 32.8 0.005 0.016 0.011 10 0 no 0.274 0 0
1 115 SER QB 76 no 38.1 22.8 0.004 0.016 0.013 3 0 no 0.294 0 0
1 116 SER QB 78 no 73.8 59.7 0.683 1.143 0.460 3 2 no 0.453 0 0
1 117 VAL QG 5 no 66.7 26.0 1.265 4.873 3.608 32 9 yes 1.879 19 111
1 118 GLN QB 57 no 71.4 52.3 0.013 0.025 0.012 5 2 no 0.281 0 0
1 118 GLN QG 69 no 78.6 54.8 0.017 0.030 0.014 4 2 no 0.281 0 0
1 119 TRP QB 56 no 97.6 95.8 0.664 0.693 0.029 5 1 no 0.827 0 1
1 120 SER QB 77 no 47.6 47.0 0.031 0.066 0.035 3 2 no 0.884 0 6
1 121 ASP QB 101 no 47.6 39.2 0.004 0.011 0.007 1 0 no 0.158 0 0
1 122 PRO QD 60 no 81.0 9.8 0.033 0.331 0.298 4 0 yes 0.804 0 24
1 123 LEU QB 54 no 59.5 30.7 0.045 0.146 0.101 6 4 no 0.639 0 28
1 123 LEU QD 21 no 59.5 8.2 0.096 1.171 1.075 16 2 yes 1.364 8 53
1 124 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 124 PRO QD 6 no 50.0 0.0 0.000 0.846 0.846 30 6 yes 1.193 3 42
1 124 PRO QG 98 no 100.0 0.0 0.000 0.106 0.106 2 2 no 0.426 0 0
1 125 GLU QB 50 no 54.8 14.7 0.048 0.329 0.281 6 2 no 0.398 0 0
1 126 CYS QB 24 yes 85.7 82.2 2.175 2.647 0.472 15 3 yes 1.458 5 18
1 127 ARG QB 53 no 73.8 96.4 0.434 0.450 0.016 6 4 no 0.603 0 16
1 127 ARG QD 39 no 64.3 37.1 0.302 0.815 0.513 9 4 yes 1.113 3 49
1 127 ARG QG 75 no 45.2 100.0 0.098 0.098 0.000 3 0 no 0.000 0 0
1 128 GLU QB 84 no 52.4 10.8 0.030 0.275 0.245 2 0 yes 1.237 4 15
1 128 GLU QG 83 no 47.6 52.3 0.154 0.294 0.141 2 0 yes 1.108 4 19
stop_
save_
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