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 |
|
|
455462 |
2kts   |
16711 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kts
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_Stereo_assign_list.Swap_count 40
_Stereo_assign_list.Swap_percentage 24.8
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 25.5
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 82.850
_Stereo_assign_list.Total_e_high_states 333.767
_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 1 MET QG 89 no 89.5 87.3 1.875 2.147 0.272 8 3 yes 1.672 1 4
1 2 VAL QG 13 no 100.0 98.1 8.017 8.176 0.159 24 7 no 0.992 0 2
1 4 PRO QB 141 no 100.0 64.6 0.014 0.022 0.008 4 1 no 0.096 0 0
1 4 PRO QD 41 no 100.0 99.9 1.471 1.472 0.001 13 2 no 0.084 0 0
1 4 PRO QG 99 yes 100.0 99.4 0.827 0.832 0.005 7 0 no 0.118 0 0
1 5 GLU QB 129 no 100.0 96.4 0.274 0.284 0.010 5 0 no 0.109 0 0
1 5 GLU QG 119 no 94.7 64.6 0.005 0.008 0.003 6 0 no 0.225 0 0
1 6 GLN QB 46 no 84.2 65.9 2.944 4.469 1.525 13 5 no 0.191 0 0
1 6 GLN QE 72 yes 94.7 85.8 0.436 0.508 0.072 10 5 no 0.090 0 0
1 7 LEU QB 14 no 100.0 86.3 9.270 10.736 1.466 23 10 no 0.941 0 3
1 7 LEU QD 2 no 100.0 99.8 10.630 10.646 0.016 37 19 no 0.118 0 0
1 8 GLN QB 45 no 84.2 49.1 0.112 0.228 0.116 13 4 no 0.773 0 3
1 8 GLN QE 38 yes 100.0 99.0 2.530 2.555 0.025 14 7 no 0.355 0 0
1 8 GLN QG 40 no 68.4 73.8 1.214 1.645 0.431 13 1 yes 1.432 2 10
1 9 HIS QB 155 no 73.7 63.0 0.185 0.294 0.109 2 0 yes 0.797 0 13
1 10 HIS QB 44 no 100.0 99.8 1.407 1.410 0.003 13 4 no 0.087 0 0
1 11 ARG QG 98 yes 89.5 69.9 1.295 1.852 0.557 7 0 yes 1.770 4 4
1 12 PHE QB 63 yes 100.0 56.7 0.766 1.350 0.585 11 3 no 0.257 0 0
1 13 VAL QG 5 no 52.6 14.0 2.366 16.925 14.559 31 9 yes 2.334 75 126
1 14 LEU QB 35 no 100.0 98.7 2.646 2.681 0.035 15 8 no 0.087 0 0
1 14 LEU QD 3 no 78.9 88.0 14.983 17.029 2.046 35 16 yes 1.576 17 37
1 15 GLU QB 69 no 94.7 99.9 1.996 1.999 0.003 10 0 no 0.085 0 0
1 15 GLU QG 87 yes 84.2 80.6 0.985 1.222 0.237 8 2 yes 1.766 4 4
1 16 SER QB 97 no 42.1 16.9 0.044 0.260 0.216 7 0 yes 1.112 1 6
1 17 VAL QG 7 no 100.0 96.2 15.842 16.466 0.623 27 10 no 0.107 0 0
1 18 ASN QB 125 no 73.7 96.7 0.508 0.525 0.017 6 4 no 0.565 0 1
1 18 ASN QD 136 no 78.9 39.1 0.171 0.438 0.267 5 4 yes 1.434 1 5
1 19 GLY QA 156 no 68.4 78.1 0.176 0.225 0.049 2 2 no 0.948 0 1
1 20 LYS QB 151 no 68.4 89.7 0.927 1.034 0.107 3 3 no 0.341 0 0
1 20 LYS QE 161 no 15.8 2.8 0.000 0.001 0.001 1 1 no 0.081 0 0
1 20 LYS QG 65 no 26.3 14.8 0.013 0.091 0.078 11 5 no 0.423 0 0
1 21 PRO QB 118 no 89.5 67.0 0.057 0.085 0.028 6 0 no 0.378 0 0
1 21 PRO QD 91 yes 94.7 35.1 0.577 1.644 1.067 8 5 yes 1.281 12 13
1 22 VAL QG 133 no 52.6 15.8 0.120 0.754 0.635 5 2 yes 1.701 6 9
1 24 SER QB 88 no 57.9 38.4 0.039 0.101 0.062 8 3 no 0.970 0 3
1 26 LYS QB 86 no 31.6 18.2 0.050 0.274 0.224 8 2 no 0.840 0 6
1 26 LYS QD 160 no 63.2 24.5 0.025 0.104 0.078 1 0 yes 1.079 1 1
1 27 ASN QB 143 no 42.1 21.6 0.005 0.022 0.017 4 2 no 0.360 0 0
1 27 ASN QD 135 no 63.2 13.6 0.032 0.232 0.201 5 4 no 0.840 0 6
1 28 PRO QB 110 yes 100.0 44.4 1.640 3.691 2.052 7 5 no 0.084 0 0
1 28 PRO QD 131 no 63.2 1.3 0.021 1.710 1.689 5 1 no 0.287 0 0
1 29 PRO QB 75 no 100.0 86.3 3.750 4.346 0.595 10 7 no 0.087 0 0
1 29 PRO QD 20 yes 94.7 64.9 4.606 7.097 2.492 18 13 no 0.086 0 0
1 29 PRO QG 124 yes 89.5 53.1 0.349 0.657 0.308 6 4 no 0.012 0 0
1 30 GLU QB 121 no 100.0 99.7 0.585 0.586 0.002 6 2 no 0.072 0 0
1 30 GLU QG 54 no 100.0 42.3 1.594 3.767 2.173 12 3 no 0.090 0 0
1 31 ILE QG 78 no 78.9 96.7 0.076 0.079 0.003 9 1 no 0.936 0 3
1 32 SER QB 96 no 42.1 82.1 0.131 0.159 0.028 7 0 no 0.524 0 1
1 33 PHE QB 32 no 89.5 94.9 0.502 0.528 0.027 15 6 no 0.555 0 1
1 34 GLY QA 60 yes 100.0 99.6 2.549 2.560 0.011 11 0 no 0.108 0 0
1 36 LYS QB 123 no 89.5 93.7 1.389 1.483 0.094 6 3 no 0.939 0 2
1 36 LYS QE 150 no 47.4 68.3 0.103 0.151 0.048 3 2 no 0.939 0 1
1 37 MET QG 42 no 52.6 41.0 0.068 0.166 0.098 13 3 no 0.927 0 4
1 38 MET QB 117 no 94.7 88.7 2.609 2.941 0.332 6 0 yes 1.626 2 3
1 38 MET QG 85 no 31.6 9.0 0.005 0.054 0.049 8 1 no 0.927 0 1
1 39 ILE QG 19 no 78.9 100.0 0.052 0.052 0.000 18 3 no 0.000 0 0
1 40 SER QB 139 yes 89.5 88.6 0.405 0.458 0.052 4 0 no 0.651 0 2
1 41 GLY QA 39 no 68.4 84.1 0.355 0.423 0.067 13 1 no 0.936 0 2
1 42 SER QB 134 no 42.1 60.2 0.134 0.222 0.088 5 3 no 0.107 0 0
1 43 MET QB 107 no 68.4 73.8 0.113 0.153 0.040 7 2 no 0.871 0 1
1 43 MET QG 29 no 100.0 99.9 1.758 1.759 0.001 16 3 no 0.093 0 0
1 44 CYS QB 18 no 94.7 84.2 3.957 4.697 0.740 19 11 yes 1.355 4 9
1 45 ASN QB 51 yes 89.5 90.6 0.259 0.286 0.027 12 2 no 0.331 0 0
1 45 ASN QD 36 no 73.7 82.5 2.418 2.930 0.512 14 3 yes 1.588 18 38
1 46 ARG QB 59 yes 94.7 88.1 0.958 1.087 0.129 11 0 yes 1.032 1 3
1 46 ARG QG 53 no 84.2 74.8 0.815 1.088 0.274 12 3 yes 1.188 2 4
1 47 PHE QB 28 no 100.0 96.6 2.423 2.510 0.086 16 3 yes 1.108 1 1
1 48 SER QB 77 no 78.9 54.1 0.572 1.057 0.485 9 0 yes 1.728 4 8
1 49 GLY QA 61 no 100.0 93.2 1.245 1.336 0.091 11 1 no 0.823 0 3
1 50 GLU QB 146 no 63.2 28.6 0.002 0.008 0.005 3 0 no 0.149 0 0
1 50 GLU QG 116 no 26.3 18.2 0.003 0.019 0.015 6 0 no 0.338 0 0
1 51 GLY QA 23 no 100.0 94.6 3.220 3.403 0.183 17 7 no 0.927 0 5
1 52 LYS QB 148 no 78.9 34.6 0.026 0.074 0.049 3 1 no 0.746 0 1
1 52 LYS QG 122 no 57.9 99.4 0.145 0.145 0.001 6 3 no 0.072 0 0
1 53 LEU QB 52 yes 100.0 99.8 0.518 0.519 0.001 12 3 no 0.079 0 0
1 53 LEU QD 84 no 78.9 25.1 0.208 0.830 0.622 8 0 yes 1.643 6 8
1 54 SER QB 79 no 84.2 98.5 0.718 0.729 0.011 9 3 no 0.322 0 0
1 55 ASN QB 109 no 57.9 64.1 0.254 0.396 0.142 7 3 no 0.316 0 0
1 55 ASN QD 149 no 36.8 94.8 0.517 0.545 0.028 3 2 no 0.316 0 0
1 56 GLY QA 57 yes 100.0 99.6 1.516 1.522 0.005 12 7 no 0.077 0 0
1 57 GLU QB 80 no 94.7 78.8 2.482 3.152 0.670 9 4 yes 1.203 2 4
1 57 GLU QG 22 no 36.8 93.4 0.251 0.269 0.018 17 5 no 0.317 0 0
1 58 LEU QB 64 yes 100.0 99.6 1.129 1.133 0.004 11 4 no 0.068 0 0
1 58 LEU QD 12 yes 100.0 96.4 14.337 14.870 0.534 25 10 no 0.322 0 0
1 61 LYS QB 115 no 89.5 32.8 0.003 0.011 0.007 6 0 no 0.307 0 0
1 62 GLY QA 159 no 10.5 95.3 0.016 0.017 0.001 1 0 no 0.091 0 0
1 63 LEU QB 62 no 73.7 6.9 0.017 0.248 0.231 11 2 yes 1.127 1 5
1 63 LEU QD 114 no 100.0 99.9 7.310 7.315 0.005 6 0 no 0.110 0 0
1 65 MET QB 76 no 94.7 91.5 0.768 0.839 0.071 9 0 yes 1.099 1 1
1 65 MET QG 27 yes 100.0 99.2 0.454 0.458 0.004 16 2 no 0.113 0 0
1 67 ARG QB 113 no 52.6 22.8 0.040 0.174 0.134 6 0 no 0.676 0 6
1 67 ARG QG 145 no 47.4 25.3 0.182 0.718 0.536 3 0 yes 1.482 6 10
1 68 MET QB 112 no 31.6 31.7 0.194 0.614 0.419 6 0 yes 1.279 6 12
1 68 MET QG 83 yes 84.2 76.4 0.210 0.275 0.065 8 0 no 0.820 0 2
1 69 MET QB 154 no 42.1 48.4 0.116 0.240 0.124 2 0 no 0.820 0 8
1 69 MET QG 147 no 68.4 98.9 0.238 0.241 0.003 3 1 no 0.211 0 0
1 70 CYS QB 43 yes 78.9 69.8 0.482 0.689 0.208 13 4 no 0.836 0 4
1 72 ASN QD 74 no 78.9 23.2 0.090 0.388 0.298 10 6 no 0.201 0 0
1 73 PRO QB 153 no 100.0 100.0 0.055 0.055 0.000 2 0 no 0.477 0 0
1 73 PRO QD 95 no 78.9 62.1 0.000 0.001 0.000 7 0 no 0.072 0 0
1 73 PRO QG 138 no 63.2 76.9 0.019 0.025 0.006 4 0 no 0.080 0 0
1 74 GLN QB 142 yes 100.0 99.8 0.230 0.231 0.000 4 2 no 0.075 0 0
1 74 GLN QE 25 yes 100.0 95.2 2.322 2.439 0.117 17 9 no 0.107 0 0
1 74 GLN QG 71 no 73.7 60.7 0.294 0.484 0.190 10 4 no 0.093 0 0
1 75 LEU QB 30 yes 100.0 99.8 3.268 3.274 0.007 16 9 no 0.104 0 0
1 75 LEU QD 4 no 94.7 87.9 8.794 10.007 1.213 35 22 yes 2.042 5 14
1 76 ASN QB 73 no 100.0 91.4 1.374 1.503 0.130 10 6 yes 1.481 1 1
1 76 ASN QD 70 no 100.0 99.5 2.378 2.390 0.012 10 3 no 0.109 0 0
1 77 GLU QB 108 no 73.7 84.7 1.428 1.686 0.258 7 3 yes 1.194 1 2
1 77 GLU QG 140 no 68.4 56.3 0.024 0.043 0.019 4 1 no 0.538 0 1
1 78 LEU QB 56 no 100.0 91.4 0.451 0.494 0.042 12 6 no 0.871 0 1
1 78 LEU QD 15 no 57.9 22.3 1.072 4.809 3.738 21 12 yes 2.569 30 48
1 79 ASP QB 82 yes 78.9 78.7 0.127 0.161 0.034 8 0 no 0.675 0 1
1 80 ASN QB 128 no 78.9 56.1 0.057 0.103 0.045 5 0 no 0.645 0 2
1 80 ASN QD 144 no 52.6 98.8 0.651 0.659 0.008 3 0 no 0.352 0 0
1 82 ILE QG 50 no 36.8 4.7 0.001 0.025 0.024 12 1 no 0.321 0 0
1 83 SER QB 49 yes 89.5 92.5 0.909 0.982 0.074 12 1 no 0.880 0 1
1 84 GLU QB 100 no 47.4 66.1 0.762 1.152 0.390 7 1 yes 1.066 1 12
1 84 GLU QG 127 no 84.2 84.7 0.054 0.063 0.010 5 0 no 0.783 0 1
1 85 MET QB 48 yes 89.5 88.5 2.059 2.325 0.266 12 1 yes 1.066 2 5
1 85 MET QG 26 yes 89.5 75.1 0.789 1.051 0.262 16 0 yes 1.304 1 6
1 86 LEU QB 31 yes 100.0 99.6 1.644 1.651 0.007 15 3 no 0.106 0 0
1 86 LEU QD 9 no 94.7 73.2 5.122 6.996 1.874 25 5 yes 1.591 5 8
1 87 LYS QB 94 no 68.4 91.1 0.045 0.049 0.004 7 0 no 0.086 0 0
1 87 LYS QG 111 no 47.4 78.0 0.095 0.122 0.027 6 0 no 0.430 0 0
1 88 GLU QG 93 no 47.4 99.1 0.513 0.518 0.005 7 0 no 0.215 0 0
1 89 GLY QA 37 yes 100.0 98.7 1.379 1.398 0.019 14 5 no 0.080 0 0
1 91 GLN QB 68 no 100.0 93.4 0.082 0.088 0.006 10 0 no 0.087 0 0
1 91 GLN QE 106 yes 84.2 91.8 1.397 1.521 0.124 7 2 no 0.906 0 2
1 92 VAL QG 11 no 52.6 13.7 0.880 6.402 5.522 25 8 yes 1.845 34 65
1 93 ASP QB 67 no 94.7 95.7 0.116 0.121 0.005 10 0 no 0.091 0 0
1 94 LEU QB 55 no 100.0 61.2 2.704 4.417 1.713 12 5 no 0.084 0 0
1 94 LEU QD 6 no 52.6 18.9 1.379 7.305 5.927 31 12 yes 2.282 41 68
1 97 ASN QB 34 yes 94.7 98.5 0.688 0.698 0.010 15 8 no 0.341 0 0
1 97 ASN QD 90 no 94.7 97.2 0.378 0.389 0.011 8 4 no 0.341 0 0
1 98 GLN QB 105 yes 100.0 99.7 1.114 1.118 0.004 7 2 no 0.087 0 0
1 98 GLN QE 104 no 100.0 98.8 1.738 1.760 0.022 7 2 no 0.090 0 0
1 98 GLN QG 58 no 78.9 95.9 0.086 0.090 0.004 11 0 no 0.606 0 3
1 99 LEU QB 24 no 94.7 67.7 4.423 6.538 2.115 17 9 no 0.990 0 1
1 99 LEU QD 1 no 63.2 37.5 4.881 13.029 8.148 44 19 yes 2.426 101 163
1 101 LEU QB 103 yes 100.0 100.0 0.104 0.104 0.000 7 2 no 0.000 0 0
1 101 LEU QD 21 no 68.4 63.0 0.860 1.365 0.506 17 4 no 0.984 0 12
1 105 LYS QB 92 no 94.7 92.5 0.939 1.015 0.076 7 0 yes 1.185 1 1
1 105 LYS QG 126 no 89.5 78.7 0.090 0.114 0.024 5 0 no 0.681 0 4
1 106 GLN QB 81 no 57.9 72.6 0.461 0.635 0.174 9 6 no 0.779 0 1
1 106 GLN QE 47 yes 100.0 86.2 2.104 2.441 0.337 13 7 no 0.565 0 1
1 106 GLN QG 137 no 78.9 74.9 0.081 0.109 0.027 4 0 no 0.391 0 0
1 108 LEU QB 33 no 68.4 100.0 0.109 0.109 0.000 15 7 no 0.000 0 0
1 108 LEU QD 10 no 63.2 23.6 0.985 4.178 3.193 25 8 yes 1.846 29 75
1 110 TYR QB 17 yes 78.9 44.3 1.352 3.049 1.697 19 8 no 0.990 0 1
1 111 LYS QB 102 yes 100.0 86.9 2.192 2.523 0.331 7 2 no 0.095 0 0
1 111 LYS QD 130 no 73.7 58.5 0.300 0.514 0.213 5 1 yes 1.381 3 10
1 111 LYS QG 132 no 52.6 18.1 0.077 0.426 0.349 5 2 yes 1.085 1 4
1 112 LEU QB 16 no 100.0 99.4 0.760 0.764 0.004 19 8 no 0.084 0 0
1 112 LEU QD 8 yes 100.0 99.9 27.117 27.134 0.017 27 12 no 0.104 0 0
1 114 ASP QB 66 no 36.8 7.1 0.039 0.554 0.515 10 0 yes 1.116 4 10
1 115 LEU QB 120 no 100.0 98.0 0.070 0.072 0.001 6 2 no 0.072 0 0
1 115 LEU QD 101 yes 100.0 99.6 1.652 1.658 0.006 7 2 no 0.126 0 0
1 116 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 MET QG 158 no 10.5 94.2 0.020 0.021 0.001 1 0 no 0.083 0 0
1 117 ASN QB 157 yes 84.2 54.6 0.104 0.190 0.086 1 0 no 0.972 0 2
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save_
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