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 |
|
|
440218 |
2k87   |
15723 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k87
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 27.5
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 18.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 62.352
_Stereo_assign_list.Total_e_high_states 285.440
_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 TYR QB 129 no 20.0 68.0 0.028 0.041 0.013 3 0 no 0.260 0 0
1 4 GLU QB 90 no 60.0 76.1 0.066 0.086 0.021 8 0 no 0.578 0 1
1 5 GLN QB 110 yes 75.0 58.8 0.131 0.223 0.092 6 2 no 0.531 0 3
1 6 PRO QB 112 yes 100.0 70.8 0.191 0.270 0.079 6 4 no 0.000 0 0
1 6 PRO QD 101 yes 100.0 99.4 1.003 1.009 0.006 7 2 no 0.088 0 0
1 6 PRO QG 109 yes 95.0 23.1 0.118 0.513 0.395 6 2 no 0.080 0 0
1 7 ILE QG 106 no 100.0 98.8 0.042 0.043 0.001 6 0 no 0.570 0 1
1 8 ASP QB 12 no 95.0 83.4 1.554 1.864 0.310 20 5 yes 1.412 2 4
1 9 LEU QB 45 no 100.0 99.7 0.794 0.797 0.003 13 6 no 0.085 0 0
1 9 LEU QD 1 no 60.0 25.7 2.211 8.593 6.382 40 14 yes 1.545 43 127
1 10 VAL QG 9 no 100.0 97.5 20.687 21.213 0.526 21 8 no 0.108 0 0
1 11 PRO QB 51 no 75.0 89.1 0.460 0.516 0.056 12 2 no 0.512 0 1
1 11 PRO QD 61 yes 100.0 97.0 0.373 0.384 0.011 11 4 no 0.108 0 0
1 11 PRO QG 44 no 100.0 97.0 1.322 1.363 0.041 13 5 no 0.103 0 0
1 13 GLN QB 122 no 55.0 21.2 0.221 1.047 0.825 4 0 yes 1.493 11 11
1 13 GLN QG 121 no 45.0 97.4 0.035 0.036 0.001 4 0 no 0.074 0 0
1 14 PRO QB 103 yes 80.0 92.4 0.317 0.343 0.026 7 4 no 0.416 0 0
1 15 LEU QD 53 yes 75.0 49.2 1.052 2.138 1.086 12 3 yes 1.909 5 11
1 16 PRO QB 108 no 100.0 99.8 2.915 2.919 0.005 6 2 no 0.235 0 0
1 16 PRO QD 75 yes 75.0 20.3 0.235 1.160 0.925 10 3 no 0.193 0 0
1 17 ASN QD 95 no 85.0 16.8 0.002 0.013 0.010 8 2 no 0.235 0 0
1 19 SER QB 128 no 40.0 1.5 0.000 0.030 0.029 3 0 no 0.469 0 0
1 20 PHE QB 80 no 100.0 99.8 0.905 0.907 0.002 9 0 no 0.074 0 0
1 21 ASP QB 116 no 80.0 5.2 0.059 1.136 1.077 5 2 no 0.897 0 1
1 22 ASN QB 43 no 95.0 89.7 1.817 2.024 0.208 13 4 no 0.983 0 1
1 22 ASN QD 125 yes 100.0 98.3 0.139 0.141 0.002 4 3 no 0.217 0 0
1 24 LYS QB 6 yes 100.0 98.3 1.812 1.843 0.031 24 3 no 0.107 0 0
1 24 LYS QD 127 yes 80.0 80.3 1.384 1.724 0.340 3 0 yes 1.790 3 3
1 24 LYS QG 34 no 95.0 99.8 0.539 0.540 0.001 14 5 no 0.086 0 0
1 25 LEU QB 93 no 65.0 60.3 0.258 0.429 0.170 8 1 yes 0.878 0 13
1 27 CYS QB 13 yes 75.0 64.1 0.290 0.451 0.162 19 3 no 0.748 0 5
1 28 SER QB 120 no 85.0 58.3 0.034 0.059 0.024 4 0 no 0.384 0 0
1 29 ASN QB 32 no 80.0 98.8 0.529 0.536 0.006 14 4 no 0.186 0 0
1 29 ASN QD 123 no 95.0 99.6 0.514 0.516 0.002 4 1 no 0.186 0 0
1 31 LYS QD 92 no 85.0 99.9 0.499 0.500 0.001 8 1 no 0.067 0 0
1 32 PHE QB 57 no 100.0 99.3 0.955 0.962 0.006 11 0 no 0.087 0 0
1 34 ASP QB 114 no 85.0 74.9 0.257 0.343 0.086 5 1 yes 1.023 1 2
1 35 ASP QB 89 no 100.0 98.7 0.156 0.158 0.002 8 0 no 0.078 0 0
1 36 LEU QB 77 yes 95.0 99.8 0.240 0.240 0.001 10 4 no 0.059 0 0
1 36 LEU QD 2 no 55.0 32.7 2.880 8.801 5.921 35 14 yes 1.984 62 151
1 37 ASN QB 31 no 100.0 98.2 0.858 0.874 0.015 14 4 no 0.089 0 0
1 37 ASN QD 15 no 100.0 100.0 1.126 1.126 0.000 19 7 no 0.000 0 0
1 38 GLN QB 73 no 100.0 99.4 1.500 1.509 0.009 10 2 no 0.124 0 0
1 38 GLN QG 94 no 75.0 55.9 0.008 0.014 0.006 8 2 no 0.124 0 0
1 39 MET QB 27 no 100.0 69.8 2.334 3.342 1.009 14 3 no 0.067 0 0
1 39 MET QG 16 yes 100.0 21.8 0.962 4.417 3.455 18 4 no 0.104 0 0
1 41 GLY QA 137 no 30.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 42 PHE QB 72 yes 100.0 99.9 0.137 0.137 0.000 10 2 no 0.060 0 0
1 44 LYS QB 25 yes 100.0 99.2 2.026 2.042 0.016 14 1 no 0.084 0 0
1 45 PRO QB 119 no 90.0 73.2 0.027 0.037 0.010 4 0 no 0.098 0 0
1 45 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 SER QB 100 no 60.0 79.9 0.206 0.258 0.052 7 1 no 0.850 0 9
1 48 ARG QB 111 no 35.0 96.2 0.007 0.008 0.000 6 3 no 0.000 0 0
1 48 ARG QD 78 no 65.0 81.6 0.861 1.056 0.194 10 5 yes 1.418 11 11
1 48 ARG QG 58 no 90.0 44.1 0.081 0.185 0.103 11 1 yes 1.307 1 2
1 49 GLU QG 18 yes 100.0 98.5 1.292 1.312 0.020 17 4 no 0.543 0 1
1 50 LEU QB 35 no 95.0 85.4 0.645 0.756 0.110 14 6 no 0.732 0 4
1 50 LEU QD 3 no 60.0 11.5 1.354 11.719 10.365 29 12 yes 2.564 85 159
1 52 VAL QG 11 yes 100.0 99.3 11.904 11.985 0.081 20 3 no 0.748 0 2
1 54 PHE QB 98 no 100.0 100.0 1.048 1.049 0.000 7 0 no 0.060 0 0
1 55 PHE QB 71 yes 100.0 85.1 1.985 2.333 0.348 10 2 no 0.097 0 0
1 56 PRO QB 118 no 60.0 99.2 0.152 0.154 0.001 4 0 no 0.982 0 3
1 57 ASP QB 37 no 80.0 96.3 0.730 0.758 0.028 13 0 no 0.616 0 1
1 58 LEU QB 104 yes 100.0 99.8 0.895 0.897 0.002 7 5 no 0.074 0 0
1 58 LEU QD 30 no 95.0 97.5 12.098 12.415 0.317 14 4 yes 1.500 3 5
1 59 ASN QB 55 no 95.0 85.1 0.662 0.778 0.116 12 4 no 0.817 0 2
1 59 ASN QD 85 no 100.0 97.3 0.049 0.050 0.001 9 3 no 0.099 0 0
1 60 GLY QA 68 yes 100.0 95.5 0.761 0.796 0.036 10 1 no 0.817 0 1
1 61 ASP QB 21 no 75.0 7.8 0.109 1.400 1.291 17 5 no 0.732 0 4
1 63 VAL QG 8 yes 95.0 92.1 31.539 34.258 2.719 22 7 yes 2.713 8 10
1 65 ILE QG 97 no 100.0 99.8 0.200 0.200 0.000 7 0 no 0.050 0 0
1 66 ASP QB 99 no 60.0 39.3 0.404 1.027 0.624 7 1 yes 1.601 2 12
1 67 TYR QB 38 no 95.0 87.3 0.054 0.061 0.008 13 1 no 0.399 0 0
1 68 ARG QB 54 no 60.0 39.5 0.427 1.081 0.654 12 4 yes 1.341 8 8
1 68 ARG QD 102 no 75.0 60.8 0.012 0.020 0.008 7 3 no 0.200 0 0
1 68 ARG QG 83 no 70.0 77.4 0.688 0.888 0.201 9 2 yes 1.801 7 13
1 69 HIS QB 42 yes 100.0 59.3 0.483 0.814 0.331 13 4 no 0.000 0 0
1 70 TYR QB 66 no 100.0 94.8 0.018 0.019 0.001 10 0 no 0.056 0 0
1 71 SER QB 67 no 90.0 99.2 0.704 0.710 0.006 10 1 no 0.131 0 0
1 73 SER QB 46 yes 90.0 97.7 2.407 2.463 0.056 13 8 no 0.609 0 2
1 74 PHE QB 17 no 75.0 20.1 0.439 2.179 1.740 17 1 no 0.609 0 2
1 75 LYS QB 41 yes 100.0 98.9 0.928 0.938 0.010 13 4 no 0.093 0 0
1 75 LYS QD 87 no 90.0 81.4 0.059 0.073 0.014 9 4 no 0.530 0 1
1 75 LYS QG 29 no 75.0 85.4 1.747 2.047 0.299 14 4 yes 1.449 1 7
1 76 LYS QB 40 no 100.0 91.5 2.690 2.939 0.249 13 4 no 0.083 0 0
1 76 LYS QD 84 no 80.0 22.9 0.003 0.013 0.010 9 3 no 0.133 0 0
1 76 LYS QG 10 yes 100.0 80.4 0.721 0.898 0.176 21 9 no 0.093 0 0
1 77 GLY QA 134 no 15.0 98.0 0.014 0.014 0.000 3 2 no 0.059 0 0
1 79 LYS QD 91 yes 85.0 90.8 0.142 0.157 0.014 8 1 no 0.188 0 0
1 79 LYS QG 48 no 100.0 99.4 2.306 2.319 0.013 12 1 no 0.112 0 0
1 80 LEU QB 20 no 100.0 89.6 7.007 7.821 0.814 17 5 yes 1.704 2 3
1 80 LEU QD 22 no 55.0 32.4 1.541 4.763 3.221 16 5 yes 2.051 25 45
1 81 LEU QB 50 no 95.0 97.8 2.658 2.718 0.060 12 2 no 0.406 0 0
1 81 LEU QD 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 LYS QB 62 no 100.0 98.9 1.070 1.082 0.012 11 5 no 0.086 0 0
1 83 LYS QD 96 no 100.0 60.7 0.836 1.377 0.541 8 4 no 0.317 0 0
1 83 LYS QE 79 no 85.0 35.2 0.647 1.841 1.194 10 10 yes 1.203 1 3
1 83 LYS QG 23 no 95.0 31.5 0.115 0.365 0.250 16 8 no 0.096 0 0
1 84 PRO QB 113 no 100.0 99.9 0.290 0.290 0.000 5 0 no 0.076 0 0
1 84 PRO QD 24 no 95.0 88.0 0.011 0.013 0.002 15 8 no 0.317 0 0
1 84 PRO QG 105 no 80.0 76.7 0.039 0.051 0.012 6 0 no 0.316 0 0
1 85 ILE QG 47 no 100.0 98.9 0.482 0.487 0.005 12 1 no 0.080 0 0
1 86 VAL QG 5 no 100.0 99.4 27.071 27.241 0.170 24 3 no 0.108 0 0
1 87 TRP QB 26 yes 100.0 99.7 2.516 2.523 0.006 14 2 no 0.206 0 0
1 90 ASN QB 49 no 80.0 79.1 0.800 1.011 0.211 12 2 no 0.717 0 8
1 90 ASN QD 115 no 100.0 98.2 0.316 0.322 0.006 5 2 no 0.108 0 0
1 91 GLN QB 86 yes 100.0 99.8 0.147 0.147 0.000 9 4 no 0.063 0 0
1 91 GLN QE 132 no 35.0 12.1 0.001 0.007 0.006 3 1 no 0.169 0 0
1 91 GLN QG 65 no 85.0 61.2 0.239 0.391 0.152 10 0 yes 1.181 2 2
1 95 LYS QB 131 no 45.0 1.7 0.001 0.073 0.072 3 1 no 0.563 0 3
1 95 LYS QD 133 no 75.0 28.3 0.050 0.177 0.127 3 2 no 0.563 0 3
1 95 LYS QG 130 no 55.0 44.7 0.040 0.089 0.049 3 1 no 0.413 0 0
1 98 PHE QB 70 yes 100.0 96.5 2.084 2.159 0.076 10 2 no 0.999 0 2
1 99 LYS QB 28 no 100.0 93.7 7.924 8.457 0.534 14 4 no 0.089 0 0
1 99 LYS QD 135 no 50.0 15.2 0.104 0.686 0.582 1 0 yes 1.815 6 7
1 99 LYS QG 81 no 35.0 24.2 0.047 0.195 0.148 9 1 yes 1.038 1 3
1 100 PRO QB 56 yes 100.0 99.3 0.685 0.690 0.005 11 0 no 0.083 0 0
1 100 PRO QD 52 no 100.0 99.8 3.616 3.623 0.007 12 3 no 0.087 0 0
1 100 PRO QG 64 no 100.0 99.8 0.392 0.393 0.001 10 0 no 0.066 0 0
1 101 ASN QB 76 no 65.0 35.2 0.221 0.626 0.406 10 4 no 0.103 0 0
1 101 ASN QD 7 yes 95.0 33.0 0.253 0.767 0.514 24 4 no 0.099 0 0
1 103 TRP QB 59 no 100.0 99.2 0.613 0.618 0.005 11 2 no 0.086 0 0
1 104 CYS QB 39 yes 85.0 78.5 0.456 0.581 0.125 13 3 yes 1.088 1 4
1 105 LEU QB 74 no 100.0 99.8 1.637 1.640 0.003 10 3 no 0.080 0 0
1 105 LEU QD 4 yes 85.0 73.3 10.341 14.110 3.769 27 10 yes 2.633 20 32
1 106 ARG QB 33 yes 100.0 99.9 2.021 2.023 0.002 14 5 no 0.073 0 0
1 106 ARG QD 60 no 90.0 96.4 0.824 0.855 0.031 11 4 no 0.421 0 0
1 106 ARG QG 14 yes 100.0 90.9 2.881 3.171 0.290 19 4 no 0.416 0 0
1 107 CYS QB 69 no 65.0 90.5 0.097 0.107 0.010 10 2 no 0.372 0 0
1 108 LEU QB 19 no 90.0 10.9 0.394 3.619 3.226 17 5 no 0.642 0 3
1 108 LEU QD 36 no 85.0 66.0 3.001 4.547 1.547 14 7 yes 1.235 3 6
1 109 TRP QB 63 yes 95.0 94.2 0.114 0.121 0.007 10 0 no 0.094 0 0
1 110 SER QB 124 yes 95.0 95.8 1.103 1.152 0.049 4 2 no 0.897 0 1
1 112 LYS QB 107 no 50.0 27.5 0.057 0.207 0.150 6 2 no 0.788 0 7
1 113 PRO QB 126 no 100.0 98.8 0.060 0.061 0.001 3 0 no 0.784 0 3
1 113 PRO QD 82 no 100.0 86.1 0.933 1.084 0.151 9 2 no 0.788 0 7
1 114 VAL QG 88 no 35.0 13.8 0.026 0.190 0.164 8 0 no 0.807 0 6
1 115 ASP QB 117 no 75.0 93.2 0.493 0.529 0.036 4 0 no 0.706 0 1
stop_
save_
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