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 |
|
|
472752 |
1e91   |
5457 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e91
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 5.6
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 11.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.125
_Stereo_assign_list.Total_e_high_states 246.979
_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 4 SER QB 37 no 65.0 28.9 0.099 0.343 0.244 14 6 no 0.681 0 8
1 5 VAL QG 25 no 100.0 100.0 20.261 20.263 0.002 16 5 no 0.076 0 0
1 6 GLU QB 99 no 100.0 100.0 0.756 0.756 0.000 5 2 no 0.000 0 0
1 6 GLU QG 121 no 100.0 100.0 0.199 0.199 0.000 1 0 no 0.000 0 0
1 7 PHE QB 14 no 100.0 90.7 0.432 0.476 0.044 19 7 no 0.626 0 1
1 8 ASN QB 36 no 65.0 28.4 0.493 1.737 1.244 14 5 yes 1.807 7 18
1 8 ASN QD 82 no 95.0 90.7 0.182 0.201 0.019 8 4 no 0.214 0 0
1 9 ASN QB 27 no 100.0 89.6 0.322 0.360 0.037 16 7 no 0.217 0 0
1 9 ASN QD 26 no 90.0 84.9 0.532 0.626 0.095 16 7 no 0.592 0 2
1 11 ILE QG 15 no 100.0 99.6 1.780 1.788 0.007 18 1 no 0.096 0 0
1 13 TYR QB 41 no 75.0 85.8 0.029 0.033 0.005 13 2 no 0.122 0 0
1 14 VAL QG 5 no 100.0 94.4 16.217 17.178 0.961 31 10 yes 1.932 6 6
1 15 ASN QB 57 no 65.0 57.6 0.353 0.613 0.260 11 2 no 0.608 0 8
1 15 ASN QD 56 no 80.0 86.0 0.582 0.677 0.095 11 2 no 0.362 0 0
1 16 LYS QB 114 no 90.0 99.9 1.190 1.191 0.001 2 1 no 0.054 0 0
1 16 LYS QD 116 no 20.0 100.0 0.026 0.026 0.000 2 2 no 0.000 0 0
1 16 LYS QE 71 no 45.0 13.5 0.018 0.132 0.115 10 6 no 0.788 0 2
1 16 LYS QG 28 no 50.0 36.6 0.069 0.189 0.120 16 8 no 0.788 0 2
1 17 ILE QG 54 no 100.0 100.0 0.045 0.045 0.000 11 1 no 0.000 0 0
1 18 LYS QB 10 no 70.0 5.0 0.029 0.586 0.557 24 11 yes 0.852 0 21
1 18 LYS QD 47 no 60.0 17.9 0.155 0.863 0.708 13 10 no 0.303 0 0
1 18 LYS QG 21 no 60.0 8.6 0.008 0.097 0.089 17 9 no 0.503 0 2
1 20 ARG QB 44 no 15.0 100.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 20 ARG QD 120 no 35.0 65.5 0.013 0.020 0.007 1 0 no 0.307 0 0
1 20 ARG QG 32 no 30.0 59.9 0.004 0.007 0.003 15 8 no 0.155 0 0
1 21 PHE QB 55 no 100.0 99.2 0.241 0.244 0.002 11 2 no 0.055 0 0
1 22 LEU QB 43 no 100.0 96.4 0.597 0.619 0.022 13 4 no 0.043 0 0
1 22 LEU QD 93 no 100.0 100.0 1.789 1.790 0.000 6 4 no 0.084 0 0
1 23 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 24 HIS QB 35 no 75.0 6.9 0.008 0.124 0.115 14 3 no 0.409 0 0
1 25 PRO QB 83 no 100.0 0.0 0.000 0.017 0.017 8 5 no 0.144 0 0
1 25 PRO QD 12 no 100.0 99.4 0.280 0.281 0.002 23 11 no 0.066 0 0
1 25 PRO QG 77 no 25.0 60.3 0.000 0.000 0.000 9 7 no 0.025 0 0
1 26 GLU QB 87 no 100.0 100.0 1.690 1.691 0.001 7 3 no 0.082 0 0
1 26 GLU QG 59 no 100.0 97.9 0.030 0.030 0.001 11 3 no 0.082 0 0
1 27 ILE QG 23 no 100.0 98.3 0.208 0.211 0.004 16 3 no 0.092 0 0
1 28 TYR QB 78 yes 90.0 84.1 0.145 0.172 0.027 8 0 no 0.239 0 0
1 29 ARG QB 80 no 100.0 97.6 0.581 0.596 0.014 8 1 no 0.160 0 0
1 29 ARG QD 91 no 100.0 100.0 0.000 0.000 0.000 6 2 no 0.097 0 0
1 29 ARG QG 58 yes 85.0 85.0 1.194 1.405 0.211 11 3 no 0.891 0 6
1 30 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 PHE QB 16 yes 100.0 98.1 0.218 0.222 0.004 18 6 no 0.150 0 0
1 32 LEU QB 24 no 100.0 98.5 0.439 0.445 0.006 16 4 no 0.089 0 0
1 32 LEU QD 8 no 100.0 99.9 8.382 8.392 0.010 27 6 no 0.089 0 0
1 34 ILE QG 33 yes 100.0 100.0 0.114 0.114 0.000 14 1 no 0.000 0 0
1 35 LEU QB 17 no 100.0 99.9 0.253 0.254 0.000 18 7 no 0.136 0 0
1 35 LEU QD 3 no 100.0 96.7 20.830 21.535 0.705 37 21 yes 1.641 6 6
1 36 HIS QB 53 no 100.0 96.1 0.327 0.340 0.013 11 1 no 0.146 0 0
1 38 TYR QB 64 no 80.0 94.7 0.571 0.603 0.032 10 0 no 0.472 0 0
1 39 GLN QB 92 yes 95.0 96.4 0.297 0.308 0.011 6 4 no 0.213 0 0
1 39 GLN QE 29 no 65.0 4.8 0.033 0.694 0.661 16 9 no 0.317 0 0
1 39 GLN QG 70 no 85.0 0.4 0.001 0.246 0.246 10 5 no 0.718 0 5
1 40 LYS QB 101 no 85.0 95.1 1.610 1.692 0.082 4 1 no 0.759 0 3
1 40 LYS QG 113 no 15.0 87.4 0.059 0.068 0.009 2 0 no 0.244 0 0
1 42 GLN QB 50 no 90.0 33.4 0.091 0.271 0.180 12 4 yes 1.032 2 4
1 42 GLN QE 61 no 100.0 45.4 0.090 0.199 0.108 11 4 no 0.179 0 0
1 43 LEU QB 68 no 95.0 73.9 0.166 0.224 0.059 10 3 no 0.959 0 1
1 43 LEU QD 76 no 100.0 99.6 2.713 2.723 0.010 9 5 no 0.227 0 0
1 44 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 LYS QB 118 no 90.0 98.4 0.230 0.234 0.004 1 0 no 0.222 0 0
1 46 LYS QD 117 no 30.0 22.9 0.039 0.172 0.132 1 0 yes 1.014 1 3
1 47 GLY QA 96 no 85.0 45.5 0.004 0.008 0.004 5 0 no 0.267 0 0
1 48 ARG QB 45 no 100.0 96.7 1.400 1.447 0.048 13 7 no 0.475 0 0
1 48 ARG QG 62 no 100.0 91.6 0.516 0.563 0.048 11 5 no 0.475 0 0
1 49 PRO QB 75 no 100.0 99.8 0.871 0.873 0.002 9 4 no 0.159 0 0
1 49 PRO QD 22 no 100.0 100.0 2.801 2.801 0.000 17 11 no 0.028 0 0
1 49 PRO QG 108 no 100.0 99.2 0.620 0.625 0.005 3 3 no 0.149 0 0
1 51 ARG QB 52 no 50.0 3.5 0.014 0.398 0.384 11 1 no 0.809 0 7
1 51 ARG QG 124 no 85.0 69.5 0.108 0.156 0.047 1 1 no 0.475 0 0
1 52 GLY QA 97 no 55.0 51.5 0.255 0.495 0.240 5 1 no 0.868 0 6
1 53 MET QB 20 no 95.0 85.0 1.236 1.454 0.218 17 5 no 0.868 0 6
1 53 MET QG 72 no 40.0 89.2 0.021 0.024 0.003 9 0 no 0.158 0 0
1 54 SER QB 85 no 75.0 40.4 0.048 0.119 0.071 7 0 no 0.526 0 1
1 55 GLU QB 90 no 90.0 91.5 0.805 0.880 0.075 6 1 no 0.848 0 1
1 55 GLU QG 112 no 50.0 41.3 0.029 0.071 0.041 2 0 no 0.467 0 0
1 56 GLU QG 98 no 40.0 28.3 0.001 0.005 0.004 5 2 no 0.188 0 0
1 57 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 VAL QG 13 no 100.0 100.0 15.744 15.744 0.000 21 5 no 0.032 0 0
1 59 PHE QB 31 no 100.0 100.0 0.443 0.443 0.000 15 7 no 0.103 0 0
1 61 GLU QB 111 no 100.0 100.0 0.453 0.453 0.000 2 0 no 0.000 0 0
1 62 VAL QG 2 no 100.0 100.0 15.389 15.389 0.000 37 9 no 0.056 0 0
1 64 ASN QB 103 no 85.0 80.0 0.952 1.190 0.238 4 2 no 0.857 0 6
1 64 ASN QD 65 no 95.0 91.4 0.262 0.286 0.025 10 1 no 0.302 0 0
1 65 LEU QB 49 no 100.0 99.5 0.731 0.735 0.003 12 2 no 0.085 0 0
1 65 LEU QD 9 no 100.0 99.9 14.585 14.599 0.014 25 7 no 0.150 0 0
1 66 PHE QB 34 no 100.0 100.0 0.677 0.677 0.000 14 2 no 0.000 0 0
1 67 ARG QB 67 no 100.0 100.0 2.901 2.902 0.001 10 2 no 0.077 0 0
1 67 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 67 ARG QG 86 yes 100.0 100.0 0.161 0.161 0.000 7 2 no 0.000 0 0
1 68 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLN QE 84 no 55.0 35.7 0.106 0.298 0.192 7 0 yes 1.321 2 2
1 70 GLU QB 107 no 100.0 98.9 0.618 0.624 0.007 3 1 no 0.364 0 0
1 70 GLU QG 81 no 55.0 2.6 0.002 0.089 0.086 8 2 no 0.629 0 2
1 71 ASP QB 89 no 85.0 53.7 0.045 0.083 0.039 6 1 no 0.302 0 0
1 72 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 14 7 no 0.000 0 0
1 72 LEU QD 1 no 100.0 99.9 22.139 22.154 0.014 44 15 no 0.301 0 0
1 73 LEU QB 19 no 85.0 18.7 0.039 0.211 0.172 17 5 no 0.492 0 0
1 73 LEU QD 11 no 100.0 97.1 8.069 8.309 0.240 23 8 no 0.257 0 0
1 74 SER QB 106 no 90.0 94.7 1.875 1.979 0.104 3 1 yes 1.024 2 2
1 75 GLU QB 40 no 100.0 94.3 0.835 0.885 0.051 13 2 no 0.450 0 0
1 75 GLU QG 63 no 80.0 46.2 0.176 0.380 0.205 11 6 no 0.961 0 4
1 76 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.060 0 0
1 77 GLY QA 60 no 100.0 83.4 0.021 0.025 0.004 11 4 no 0.150 0 0
1 78 GLN QB 46 yes 95.0 78.8 0.227 0.288 0.061 13 8 no 0.190 0 0
1 78 GLN QE 51 no 100.0 99.7 0.494 0.495 0.001 12 10 no 0.031 0 0
1 78 GLN QG 30 no 55.0 74.3 0.455 0.613 0.157 16 10 yes 1.118 3 8
1 79 PHE QB 66 no 5.0 0.0 0.000 0.077 0.077 10 2 no 0.000 0 0
1 80 LEU QB 102 no 100.0 100.0 0.878 0.878 0.000 4 2 no 0.000 0 0
1 80 LEU QD 7 no 100.0 99.1 8.157 8.230 0.073 29 11 yes 1.018 1 2
1 81 PRO QB 74 no 65.0 76.2 0.228 0.299 0.071 9 2 no 0.442 0 0
1 81 PRO QD 115 no 90.0 100.0 0.296 0.296 0.000 2 2 no 0.000 0 0
1 81 PRO QG 122 no 100.0 100.0 0.100 0.100 0.000 1 1 no 0.000 0 0
1 82 GLU QB 110 no 70.0 56.4 0.002 0.004 0.002 2 0 no 0.123 0 0
2 1 ASN QB 69 no 100.0 85.2 0.005 0.005 0.001 10 4 no 0.282 0 0
2 1 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
2 2 ILE QG 42 no 100.0 58.2 1.079 1.854 0.775 13 3 no 0.043 0 0
2 3 GLN QB 105 no 70.0 3.1 0.004 0.121 0.117 3 1 no 0.287 0 0
2 3 GLN QE 104 no 70.0 82.1 0.221 0.269 0.048 3 0 yes 1.435 3 4
2 5 LEU QD 4 no 70.0 57.5 7.366 12.809 5.443 34 11 yes 2.065 38 63
2 6 LEU QD 6 no 95.0 89.6 12.638 14.102 1.464 29 11 yes 2.059 12 20
2 7 GLU QB 109 no 95.0 100.0 0.663 0.663 0.000 2 0 no 0.056 0 0
2 10 ASP QB 73 no 95.0 99.9 0.024 0.024 0.000 9 1 no 0.014 0 0
2 11 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
2 12 LEU QD 18 no 80.0 71.8 10.039 13.990 3.951 17 5 yes 2.125 24 39
stop_
save_
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