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 |
|
|
399444 |
1u3m   |
6269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u3m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 20.7
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 18.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.221
_Stereo_assign_list.Total_e_high_states 237.539
_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 VAL QG 59 yes 80.0 81.9 0.217 0.265 0.048 8 0 no 0.473 0 0
1 4 VAL QG 64 yes 85.0 89.2 0.197 0.221 0.024 8 2 no 0.573 0 1
1 5 GLY QA 102 no 35.0 30.2 0.023 0.076 0.053 4 2 no 0.573 0 1
1 7 LEU QD 50 no 50.0 20.4 0.008 0.042 0.033 9 0 no 0.405 0 0
1 8 GLY QA 109 no 55.0 2.4 0.001 0.031 0.030 3 2 no 0.329 0 0
1 9 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 10 TYR QB 44 no 65.0 6.1 0.002 0.038 0.036 10 1 no 0.492 0 0
1 12 MET QB 49 no 70.0 99.6 0.122 0.123 0.000 9 0 no 0.068 0 0
1 13 GLY QA 83 no 100.0 100.0 0.327 0.327 0.000 6 0 no 0.046 0 0
1 14 ARG QG 76 no 95.0 98.9 0.546 0.552 0.006 7 1 no 0.331 0 0
1 15 VAL QG 9 yes 100.0 99.3 7.027 7.075 0.049 22 10 no 0.137 0 0
1 16 MET QB 54 no 100.0 99.5 2.381 2.392 0.011 9 3 no 0.297 0 0
1 16 MET QG 11 no 65.0 1.0 0.010 0.984 0.974 20 8 yes 1.685 6 9
1 19 MET QB 90 no 55.0 61.2 0.033 0.054 0.021 5 0 no 0.687 0 2
1 19 MET QG 82 no 65.0 81.8 0.141 0.172 0.031 6 0 no 0.513 0 1
1 20 ASN QB 106 no 85.0 56.3 0.001 0.001 0.001 3 1 no 0.139 0 0
1 20 ASN QD 100 no 95.0 99.5 0.292 0.294 0.002 4 1 no 0.077 0 0
1 25 ARG QB 14 yes 100.0 99.5 2.006 2.015 0.009 17 7 no 0.100 0 0
1 25 ARG QD 80 no 90.0 98.8 0.330 0.334 0.004 7 3 no 0.087 0 0
1 25 ARG QG 60 no 100.0 98.8 0.398 0.402 0.005 8 1 no 0.093 0 0
1 26 PRO QB 113 no 100.0 99.5 0.051 0.051 0.000 2 0 no 0.371 0 0
1 26 PRO QD 27 no 100.0 98.2 4.090 4.163 0.073 13 8 no 0.919 0 2
1 26 PRO QG 98 no 100.0 99.4 1.708 1.718 0.010 4 0 no 0.088 0 0
1 27 ASP QB 91 no 90.0 6.5 0.005 0.071 0.066 5 1 no 0.919 0 2
1 28 GLU QB 101 no 90.0 92.9 0.688 0.741 0.053 4 2 yes 1.008 1 1
1 30 ARG QB 48 no 95.0 94.7 0.394 0.416 0.022 9 0 no 0.488 0 0
1 30 ARG QG 79 no 65.0 81.3 0.244 0.301 0.056 7 3 no 0.566 0 1
1 34 GLU QG 56 no 100.0 92.0 0.638 0.694 0.056 9 4 no 0.088 0 0
1 35 ASN QB 105 no 90.0 94.6 1.136 1.201 0.065 3 0 no 0.947 0 2
1 35 ASN QD 112 no 100.0 99.7 1.776 1.782 0.006 2 0 no 0.108 0 0
1 38 ARG QG 75 no 70.0 66.4 0.202 0.304 0.102 7 0 yes 1.114 1 9
1 40 PRO QB 63 no 100.0 99.3 1.719 1.731 0.012 8 2 no 0.369 0 0
1 40 PRO QD 69 yes 85.0 79.5 0.176 0.222 0.045 8 4 no 0.043 0 0
1 40 PRO QG 34 no 90.0 15.9 0.103 0.650 0.547 12 4 no 0.089 0 0
1 41 ASN QB 28 no 85.0 66.7 3.026 4.536 1.509 13 10 no 0.949 0 5
1 41 ASN QD 85 no 85.0 97.0 1.720 1.774 0.054 6 4 no 0.985 0 1
1 42 ARG QB 17 no 95.0 98.7 1.887 1.912 0.025 16 3 no 0.394 0 0
1 42 ARG QD 46 yes 85.0 94.3 0.857 0.909 0.052 10 8 no 0.969 0 1
1 42 ARG QG 26 yes 90.0 65.6 1.046 1.595 0.549 13 3 yes 1.151 1 2
1 43 VAL QG 3 no 85.0 76.9 8.343 10.848 2.505 39 12 yes 2.163 12 17
1 44 TYR QB 43 no 85.0 100.0 0.166 0.166 0.000 10 1 no 0.000 0 0
1 45 TYR QB 84 no 100.0 99.8 2.861 2.867 0.006 6 2 no 0.086 0 0
1 46 ARG QB 31 no 95.0 90.4 0.069 0.077 0.007 12 3 no 0.440 0 0
1 46 ARG QD 41 no 50.0 28.4 0.148 0.523 0.374 11 5 no 0.828 0 1
1 46 ARG QG 25 no 45.0 75.1 0.997 1.327 0.330 13 2 no 0.749 0 5
1 48 TYR QB 77 no 55.0 91.4 0.155 0.169 0.015 7 2 no 0.298 0 0
1 49 SER QB 78 no 15.0 72.8 0.114 0.157 0.043 7 3 no 0.562 0 1
1 50 SER QB 115 no 60.0 26.5 0.028 0.105 0.077 2 2 no 0.859 0 4
1 51 PRO QB 116 no 100.0 99.8 0.523 0.524 0.001 1 0 no 0.079 0 0
1 51 PRO QD 66 no 80.0 91.8 1.548 1.687 0.139 8 3 no 0.859 0 5
1 51 PRO QG 107 no 95.0 97.4 0.685 0.704 0.019 3 2 no 0.471 0 0
1 52 VAL QG 4 yes 100.0 99.4 4.728 4.757 0.029 32 12 no 0.227 0 0
1 53 PRO QB 65 no 45.0 5.1 0.125 2.466 2.341 8 3 no 0.147 0 0
1 53 PRO QD 23 yes 100.0 96.6 1.929 1.997 0.068 14 8 no 0.107 0 0
1 54 GLN QE 71 no 100.0 93.9 2.021 2.152 0.131 8 6 no 0.099 0 0
1 54 GLN QG 42 no 45.0 27.6 0.360 1.305 0.944 11 6 yes 1.095 1 13
1 55 ASP QB 99 no 100.0 100.0 0.000 0.000 0.000 4 1 no 0.021 0 0
1 56 VAL QG 6 no 65.0 37.0 2.389 6.454 4.065 29 11 yes 2.288 25 41
1 57 PHE QB 21 yes 100.0 84.5 1.446 1.710 0.264 14 3 no 0.095 0 0
1 58 VAL QG 2 yes 85.0 74.0 18.050 24.392 6.341 44 23 yes 2.564 30 54
1 60 ASP QB 19 no 70.0 52.6 2.234 4.248 2.015 15 7 yes 2.035 10 28
1 61 CYS QB 15 yes 100.0 98.4 3.061 3.112 0.051 17 8 no 0.083 0 0
1 62 PHE QB 20 yes 100.0 90.8 3.416 3.762 0.346 14 1 no 0.087 0 0
1 63 ASN QB 33 no 85.0 76.8 4.706 6.125 1.420 12 4 yes 1.562 6 11
1 63 ASN QD 62 no 100.0 99.8 1.598 1.602 0.004 8 2 no 0.078 0 0
1 64 ILE QG 89 no 100.0 100.0 0.058 0.058 0.000 5 0 no 0.000 0 0
1 66 VAL QG 1 yes 75.0 65.5 9.825 14.993 5.168 48 8 yes 2.747 28 54
1 68 GLU QB 74 no 65.0 30.0 0.005 0.015 0.011 7 0 no 0.259 0 0
1 69 TYR QB 38 no 100.0 100.0 0.002 0.002 0.000 11 2 no 0.145 0 0
1 71 ILE QG 18 no 95.0 77.4 0.056 0.072 0.016 15 5 no 0.346 0 0
1 72 GLY QA 57 yes 100.0 99.7 0.622 0.624 0.002 9 5 no 0.149 0 0
1 73 PRO QD 70 no 95.0 96.3 0.832 0.864 0.032 8 5 no 0.571 0 1
1 73 PRO QG 110 yes 100.0 90.5 0.148 0.163 0.015 3 3 no 0.000 0 0
1 76 LYS QB 97 no 75.0 24.9 0.005 0.021 0.016 4 0 no 0.421 0 0
1 76 LYS QG 96 no 35.0 90.5 0.076 0.084 0.008 4 0 no 0.358 0 0
1 77 LYS QB 81 no 60.0 24.9 0.032 0.128 0.096 6 0 no 0.690 0 4
1 77 LYS QG 52 no 75.0 37.6 0.601 1.598 0.997 9 1 yes 2.617 6 8
1 78 ASN QB 61 no 90.0 74.2 2.476 3.337 0.860 8 2 yes 1.409 4 5
1 78 ASN QD 114 no 95.0 99.8 0.700 0.702 0.001 2 1 no 0.080 0 0
1 80 SER QB 111 no 35.0 32.1 0.004 0.013 0.009 2 0 no 0.387 0 0
1 81 GLU QB 95 no 15.0 13.6 0.007 0.049 0.042 4 0 no 0.451 0 0
1 81 GLU QG 104 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.105 0 0
1 83 VAL QG 35 no 90.0 93.9 0.392 0.418 0.026 11 0 no 0.425 0 0
1 87 ASN QB 32 no 90.0 84.3 1.038 1.232 0.194 12 4 no 0.724 0 1
1 87 ASN QD 92 no 90.0 99.3 0.965 0.972 0.007 5 2 no 0.099 0 0
1 88 GLN QE 88 no 65.0 91.9 1.153 1.254 0.101 5 0 no 0.957 0 2
1 91 VAL QG 5 no 100.0 96.3 5.439 5.648 0.209 30 5 yes 1.274 2 2
1 92 GLU QB 87 yes 95.0 95.8 0.350 0.365 0.015 5 0 no 0.417 0 0
1 92 GLU QG 47 no 45.0 19.4 0.064 0.330 0.266 9 0 no 0.868 0 7
1 93 MET QB 103 yes 95.0 98.3 0.363 0.369 0.006 3 0 no 0.346 0 0
1 95 ASN QB 39 no 100.0 98.9 2.930 2.964 0.033 11 3 no 0.130 0 0
1 95 ASN QD 68 yes 95.0 99.3 0.225 0.226 0.002 8 4 no 0.129 0 0
1 96 LYS QB 30 yes 100.0 96.1 3.738 3.889 0.152 12 1 no 0.103 0 0
1 96 LYS QG 29 no 100.0 99.6 3.406 3.418 0.013 12 1 no 0.120 0 0
1 97 VAL QG 10 yes 95.0 87.9 7.876 8.956 1.081 20 3 yes 2.053 7 9
1 98 VAL QG 8 no 95.0 89.9 9.803 10.910 1.107 26 11 yes 1.758 2 6
1 100 LYS QB 94 no 60.0 92.9 0.198 0.213 0.015 4 0 no 0.383 0 0
1 100 LYS QG 93 no 70.0 59.5 0.173 0.291 0.118 4 0 no 0.912 0 9
1 101 VAL QG 12 no 75.0 61.5 3.900 6.343 2.442 18 5 yes 1.841 8 12
1 102 ILE QG 13 no 100.0 70.9 1.469 2.072 0.603 18 9 no 0.369 0 0
1 103 ARG QB 45 no 100.0 94.3 3.461 3.669 0.208 10 3 no 0.083 0 0
1 103 ARG QG 67 yes 100.0 90.6 1.776 1.961 0.185 8 4 no 0.117 0 0
1 105 MET QB 37 no 100.0 99.8 0.979 0.980 0.002 11 2 no 0.086 0 0
1 105 MET QG 55 no 35.0 96.1 0.637 0.663 0.026 9 4 no 0.297 0 0
1 106 CYS QB 16 yes 85.0 66.7 0.482 0.723 0.241 17 9 yes 1.365 3 3
1 107 VAL QG 7 yes 100.0 98.9 21.478 21.719 0.240 29 15 no 0.776 0 6
1 108 GLN QE 73 no 60.0 73.2 0.675 0.921 0.247 7 0 yes 1.121 2 5
1 108 GLN QG 58 no 50.0 89.5 0.460 0.514 0.054 8 0 no 0.800 0 2
1 110 TYR QB 53 no 100.0 9.9 0.041 0.417 0.376 9 2 no 0.126 0 0
1 111 ARG QB 51 no 100.0 99.8 2.843 2.850 0.006 9 1 no 0.095 0 0
1 111 ARG QG 24 no 100.0 99.9 2.764 2.767 0.003 13 2 no 0.077 0 0
1 112 GLU QB 86 no 30.0 40.7 0.012 0.031 0.018 5 0 no 0.418 0 0
1 113 TYR QB 72 no 90.0 69.7 1.023 1.467 0.445 7 0 yes 1.742 3 5
1 114 ARG QB 36 no 100.0 99.9 1.845 1.848 0.003 11 2 no 0.091 0 0
1 115 LEU QB 22 no 75.0 81.7 0.539 0.660 0.120 14 6 no 0.661 0 5
1 115 LEU QD 40 no 50.0 40.1 0.141 0.352 0.211 11 4 yes 1.338 1 6
stop_
save_
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