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 |
|
|
441552 |
2kb6   |
16040 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kb6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 23.5
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 14.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 11.920
_Stereo_assign_list.Total_e_high_states 183.666
_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 ASP QB 105 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.137 0 0
1 3 TRP QB 22 no 100.0 91.0 3.331 3.662 0.331 13 2 yes 1.341 1 1
1 4 LEU QB 27 yes 90.0 72.9 0.598 0.820 0.222 12 2 yes 1.083 1 2
1 4 LEU QD 88 no 90.0 98.5 0.131 0.133 0.002 3 1 no 0.140 0 0
1 6 PHE QB 38 no 70.0 79.2 0.450 0.568 0.118 10 2 yes 1.143 2 7
1 7 GLN QB 97 no 10.0 100.0 0.001 0.001 0.000 2 2 no 0.000 0 0
1 7 GLN QE 19 yes 80.0 84.7 0.763 0.901 0.138 14 0 no 0.842 0 2
1 8 LYS QB 64 yes 90.0 82.8 0.262 0.317 0.055 6 2 no 0.537 0 1
1 8 LYS QG 90 no 100.0 73.6 0.011 0.015 0.004 3 2 no 0.223 0 0
1 9 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 HIS QB 39 yes 80.0 49.3 0.449 0.911 0.462 10 3 yes 1.213 1 4
1 11 ILE QG 51 no 70.0 35.4 0.020 0.057 0.037 9 3 no 0.376 0 0
1 13 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 13 ASN QD 76 yes 100.0 100.0 0.554 0.554 0.000 5 4 no 0.038 0 0
1 15 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 15 ARG QG 87 no 80.0 99.9 0.079 0.079 0.000 3 1 no 0.024 0 0
1 16 ASP QB 70 no 100.0 99.9 0.019 0.019 0.000 5 0 no 0.181 0 0
1 17 VAL QG 2 no 100.0 95.8 16.816 17.549 0.733 31 8 no 0.339 0 0
1 18 ASP QB 47 yes 90.0 77.3 0.471 0.610 0.138 9 1 yes 1.134 1 1
1 20 ASP QB 29 no 90.0 89.6 0.708 0.791 0.082 12 8 no 0.754 0 1
1 21 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 21 ASN QD 75 no 50.0 42.8 0.008 0.019 0.011 5 4 no 0.309 0 0
1 22 ILE QG 31 yes 100.0 98.8 1.797 1.819 0.022 11 1 no 0.226 0 0
1 23 MET QB 52 yes 90.0 88.9 1.881 2.115 0.234 8 0 yes 1.362 1 2
1 23 MET QG 89 yes 90.0 90.6 0.525 0.579 0.054 3 2 no 0.326 0 0
1 26 ASN QB 113 no 10.0 76.9 0.001 0.001 0.000 1 1 no 0.057 0 0
1 26 ASN QD 83 yes 90.0 61.3 0.471 0.768 0.297 4 2 no 0.089 0 0
1 27 LEU QB 66 no 100.0 98.1 0.455 0.464 0.009 6 3 no 0.186 0 0
1 27 LEU QD 7 no 20.0 40.3 0.139 0.345 0.206 21 5 no 0.471 0 0
1 28 PHE QB 94 no 30.0 36.3 0.003 0.009 0.006 2 1 no 0.244 0 0
1 29 HIS QB 33 no 70.0 28.0 0.356 1.270 0.914 11 3 yes 1.539 1 5
1 30 CYS QB 57 yes 90.0 98.3 0.671 0.683 0.012 7 2 no 0.231 0 0
1 31 LYS QG 55 no 100.0 99.8 1.319 1.322 0.003 8 1 no 0.078 0 0
1 32 ASP QB 68 no 100.0 98.6 0.861 0.873 0.012 6 4 no 0.321 0 0
1 33 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 33 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 ASN QB 24 no 50.0 78.3 0.160 0.205 0.044 13 5 no 0.351 0 0
1 34 ASN QD 37 yes 100.0 99.4 1.834 1.846 0.012 10 2 no 0.136 0 0
1 36 PHE QB 50 yes 90.0 98.2 0.929 0.946 0.017 9 3 no 0.339 0 0
1 37 ILE QG 73 no 90.0 83.5 0.049 0.058 0.010 5 2 no 0.185 0 0
1 38 TYR QB 44 yes 100.0 99.9 1.949 1.951 0.001 9 0 no 0.053 0 0
1 39 SER QB 26 yes 80.0 93.5 2.137 2.286 0.149 12 1 no 0.909 0 2
1 40 ARG QB 63 no 90.0 31.8 0.138 0.435 0.296 6 1 yes 1.489 1 2
1 40 ARG QD 62 no 100.0 100.0 0.006 0.006 0.000 6 1 no 0.173 0 0
1 41 PRO QD 79 yes 100.0 98.3 0.193 0.197 0.003 4 0 no 0.099 0 0
1 41 PRO QG 86 yes 100.0 99.5 3.379 3.395 0.015 3 0 no 0.164 0 0
1 43 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 PRO QD 46 no 100.0 62.7 0.085 0.136 0.051 9 1 no 0.231 0 0
1 44 VAL QG 13 no 100.0 99.7 4.283 4.296 0.013 18 4 no 0.104 0 0
1 45 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 45 LYS QD 104 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.025 0 0
1 45 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 47 ILE QG 78 no 100.0 99.8 0.044 0.044 0.000 4 0 no 0.287 0 0
1 48 CYS QB 21 yes 100.0 94.9 0.361 0.380 0.020 13 1 no 0.194 0 0
1 50 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ILE QG 82 no 70.0 99.3 0.037 0.037 0.000 4 1 no 0.033 0 0
1 52 ILE QG 81 yes 100.0 98.7 1.283 1.300 0.017 4 1 no 0.204 0 0
1 55 LYS QB 85 no 70.0 21.2 0.090 0.425 0.335 3 0 yes 0.927 0 7
1 55 LYS QD 109 no 10.0 15.6 0.002 0.012 0.010 1 1 no 0.317 0 0
1 55 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 56 ASN QB 42 no 70.0 40.0 0.043 0.108 0.065 10 5 no 0.481 0 0
1 56 ASN QD 35 no 70.0 89.8 0.326 0.363 0.037 11 8 no 0.360 0 0
1 57 VAL QG 20 no 100.0 99.4 6.308 6.347 0.039 14 5 no 0.241 0 0
1 58 LEU QB 80 yes 100.0 99.7 0.679 0.682 0.002 4 1 no 0.074 0 0
1 58 LEU QD 9 no 100.0 95.0 13.399 14.105 0.706 20 7 yes 1.421 3 6
1 62 GLU QB 45 no 50.0 78.0 0.240 0.308 0.068 9 1 no 0.291 0 0
1 62 GLU QG 54 no 60.0 51.3 0.116 0.226 0.110 8 1 no 0.508 0 2
1 63 PHE QB 14 no 100.0 99.9 0.343 0.343 0.000 16 4 no 0.048 0 0
1 64 TYR QB 49 no 100.0 90.5 0.195 0.215 0.021 9 2 no 0.284 0 0
1 65 LEU QD 1 no 100.0 99.6 13.789 13.845 0.055 33 8 no 0.421 0 0
1 66 SER QB 17 yes 90.0 79.5 3.704 4.660 0.956 15 4 yes 1.828 5 6
1 67 ASP QB 18 no 60.0 54.1 0.141 0.261 0.120 15 6 yes 0.768 0 5
1 68 CYS QB 32 no 50.0 62.4 0.184 0.295 0.111 11 2 no 0.687 0 2
1 69 ASN QB 25 yes 100.0 92.0 0.399 0.434 0.035 13 8 no 0.403 0 0
1 69 ASN QD 8 no 90.0 95.1 0.115 0.121 0.006 21 15 no 0.230 0 0
1 70 VAL QG 4 no 100.0 99.9 17.385 17.398 0.013 24 3 no 0.134 0 0
1 72 SER QB 69 no 90.0 75.5 0.067 0.089 0.022 5 0 no 0.319 0 0
1 73 ARG QB 59 no 50.0 73.5 0.206 0.280 0.074 7 3 no 0.520 0 1
1 74 PRO QB 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 74 PRO QD 40 yes 90.0 75.4 0.827 1.096 0.269 10 4 yes 1.055 1 3
1 76 LYS QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 TYR QB 30 no 100.0 99.6 0.553 0.555 0.002 11 1 no 0.120 0 0
1 78 LYS QB 71 no 60.0 43.5 0.023 0.053 0.030 5 1 no 0.383 0 0
1 78 LYS QD 107 no 60.0 80.0 0.180 0.225 0.045 1 1 no 0.538 0 1
1 78 LYS QG 92 no 70.0 53.9 0.180 0.335 0.155 2 0 no 0.908 0 4
1 79 LEU QB 65 no 50.0 77.2 0.044 0.057 0.013 6 3 no 0.342 0 0
1 79 LEU QD 5 no 90.0 95.7 16.642 17.389 0.747 24 8 yes 1.587 2 6
1 80 LYS QB 56 no 40.0 97.1 0.188 0.193 0.006 8 3 no 0.230 0 0
1 80 LYS QD 91 no 80.0 77.8 0.035 0.045 0.010 3 3 no 0.538 0 1
1 80 LYS QG 67 no 70.0 32.9 0.363 1.103 0.740 6 4 yes 1.683 3 3
1 81 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 81 LYS QG 48 no 60.0 7.6 0.090 1.179 1.089 9 2 yes 1.639 3 6
1 84 ASN QB 34 no 90.0 91.8 0.408 0.445 0.037 11 6 no 0.421 0 0
1 84 ASN QD 10 no 100.0 97.1 2.256 2.324 0.067 20 8 no 0.396 0 0
1 85 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 PHE QB 11 no 100.0 98.5 2.017 2.047 0.030 19 6 no 0.284 0 0
1 88 VAL QG 3 no 100.0 99.7 8.291 8.316 0.024 26 9 no 0.160 0 0
1 90 CYS QB 12 yes 100.0 98.5 2.980 3.026 0.046 18 1 no 0.179 0 0
1 91 GLU QG 23 no 100.0 99.9 1.463 1.464 0.001 13 3 no 0.048 0 0
1 92 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.047 0 0
1 92 ASN QD 43 yes 100.0 99.9 1.404 1.405 0.001 10 6 no 0.047 0 0
1 93 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 GLN QE 72 no 90.0 100.0 0.396 0.396 0.000 5 2 no 0.000 0 0
1 93 GLN QG 15 no 30.0 51.7 0.140 0.271 0.131 16 5 no 0.682 0 1
1 95 PRO QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 96 VAL QG 16 no 90.0 94.9 8.204 8.641 0.437 15 2 yes 1.825 1 1
1 97 HIS QB 36 yes 100.0 91.5 0.402 0.439 0.037 10 1 no 0.241 0 0
1 98 PHE QB 61 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 99 VAL QG 6 no 100.0 99.7 14.140 14.179 0.039 22 11 no 0.241 0 0
1 100 GLY QA 53 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.018 0 0
1 101 VAL QG 84 no 100.0 100.0 2.147 2.147 0.000 4 3 no 0.026 0 0
1 102 GLY QA 58 yes 100.0 100.0 0.345 0.345 0.000 7 3 no 0.031 0 0
1 103 SER QB 60 no 70.0 39.2 0.276 0.703 0.428 7 5 no 0.634 0 2
stop_
save_
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