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 |
|
|
637547 |
6i9h   |
34330 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6i9h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 59
_Stereo_assign_list.Swap_percentage 50.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.9
_Stereo_assign_list.Model_count 18
_Stereo_assign_list.Total_e_low_states 17.905
_Stereo_assign_list.Total_e_high_states 212.740
_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 GLY QA 111 no 16.7 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 35 yes 100.0 67.6 0.215 0.317 0.103 13 6 no 0.359 0 0
1 6 GLU QG 100 no 83.3 99.2 0.012 0.012 0.000 4 2 no 0.241 0 0
1 8 LEU QB 12 yes 100.0 84.6 2.782 3.290 0.508 20 8 no 0.321 0 0
1 8 LEU QD 44 no 94.4 23.2 0.071 0.307 0.236 12 8 no 0.387 0 0
1 9 GLU QB 36 yes 94.4 93.1 0.328 0.352 0.024 13 7 no 0.387 0 0
1 9 GLU QG 51 yes 94.4 89.9 0.133 0.147 0.015 11 7 no 0.144 0 0
1 10 LEU QB 26 yes 100.0 96.1 2.853 2.968 0.116 15 8 no 0.363 0 0
1 10 LEU QD 45 no 94.4 61.2 0.304 0.497 0.193 12 10 no 0.387 0 0
1 11 LEU QB 63 yes 100.0 100.0 0.305 0.305 0.000 9 4 no 0.000 0 0
1 11 LEU QD 33 no 100.0 99.8 5.617 5.628 0.010 14 10 no 0.089 0 0
1 12 GLU QB 18 yes 100.0 91.0 1.796 1.973 0.177 18 8 no 0.359 0 0
1 12 GLU QG 4 yes 100.0 92.1 2.886 3.133 0.247 24 11 no 0.390 0 0
1 13 HIS QB 10 yes 100.0 96.8 3.655 3.776 0.121 20 0 no 0.361 0 0
1 14 CYS QB 6 yes 100.0 98.5 3.724 3.782 0.058 23 3 no 0.330 0 0
1 15 GLY QA 67 yes 100.0 100.0 0.301 0.301 0.000 8 2 no 0.051 0 0
1 16 VAL QG 2 no 100.0 94.2 19.013 20.176 1.163 32 15 no 0.332 0 0
1 17 CYS QB 50 yes 100.0 88.8 4.852 5.463 0.611 11 7 no 0.067 0 0
1 18 ARG QB 27 no 100.0 100.0 0.066 0.066 0.000 15 11 no 0.266 0 0
1 18 ARG QD 37 no 44.4 88.2 0.350 0.396 0.047 13 9 yes 1.239 2 8
1 18 ARG QG 25 no 61.1 76.8 0.269 0.350 0.081 15 8 yes 0.645 0 18
1 19 GLU QB 94 yes 100.0 100.0 1.371 1.371 0.000 5 3 no 0.009 0 0
1 19 GLU QG 90 yes 77.8 95.1 0.806 0.848 0.042 5 2 no 0.230 0 0
1 20 ARG QB 76 yes 100.0 95.0 0.995 1.047 0.052 7 3 no 0.364 0 0
1 20 ARG QD 93 no 61.1 95.6 0.067 0.070 0.003 5 3 no 0.398 0 0
1 20 ARG QG 41 no 94.4 34.8 0.000 0.000 0.000 12 5 no 0.021 0 0
1 21 LEU QB 39 yes 100.0 99.9 1.145 1.146 0.001 12 2 no 0.057 0 0
1 21 LEU QD 3 no 100.0 99.4 34.038 34.250 0.212 29 14 no 0.338 0 0
1 22 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 ARG QD 99 yes 77.8 96.7 0.289 0.299 0.010 4 2 no 0.167 0 0
1 22 ARG QG 68 no 55.6 51.0 0.012 0.023 0.011 8 4 no 0.180 0 0
1 23 PRO QB 89 yes 100.0 96.8 0.714 0.738 0.023 5 2 no 0.348 0 0
1 23 PRO QD 21 no 22.2 100.0 0.004 0.004 0.000 16 8 no 0.000 0 0
1 23 PRO QG 71 yes 100.0 91.1 0.226 0.248 0.022 8 6 no 0.373 0 0
1 24 GLU QB 74 no 33.3 76.4 0.003 0.003 0.001 7 1 no 0.060 0 0
1 24 GLU QG 87 yes 88.9 87.6 0.583 0.665 0.082 5 1 no 0.355 0 0
1 25 ARG QB 5 yes 100.0 45.9 2.643 5.758 3.115 24 15 no 0.273 0 0
1 25 ARG QD 78 yes 100.0 47.7 0.964 2.022 1.058 7 4 yes 1.155 11 18
1 25 ARG QG 13 yes 100.0 96.5 0.111 0.115 0.004 20 14 no 0.170 0 0
1 26 GLU QB 22 yes 100.0 96.3 0.742 0.771 0.029 15 3 no 0.191 0 0
1 26 GLU QG 110 yes 100.0 99.9 1.991 1.993 0.002 2 0 no 0.090 0 0
1 27 PRO QB 43 no 33.3 9.2 0.000 0.005 0.005 12 8 no 0.134 0 0
1 27 PRO QD 29 yes 100.0 93.5 0.361 0.386 0.025 14 7 no 0.303 0 0
1 27 PRO QG 69 no 72.2 45.8 0.042 0.091 0.050 8 5 no 0.405 0 0
1 28 ARG QB 24 no 55.6 15.7 0.036 0.231 0.194 15 6 no 0.664 0 5
1 28 ARG QD 104 no 83.3 92.9 0.024 0.026 0.002 4 3 no 0.517 0 1
1 28 ARG QG 98 yes 100.0 97.3 1.684 1.731 0.047 4 2 no 0.273 0 0
1 29 LEU QB 23 no 50.0 63.7 0.312 0.490 0.178 15 6 yes 1.325 4 9
1 29 LEU QD 8 no 100.0 98.6 10.486 10.638 0.152 23 12 no 0.338 0 0
1 30 LEU QB 88 yes 100.0 97.2 0.273 0.281 0.008 5 2 no 0.150 0 0
1 30 LEU QD 49 no 100.0 99.7 12.390 12.428 0.038 11 7 no 0.259 0 0
1 31 PRO QB 62 yes 100.0 94.5 0.510 0.540 0.030 9 4 no 0.263 0 0
1 31 PRO QD 9 yes 100.0 97.1 0.325 0.334 0.010 21 9 no 0.166 0 0
1 31 PRO QG 52 yes 100.0 79.3 1.030 1.298 0.268 11 8 no 0.373 0 0
1 32 CYS QB 73 no 100.0 100.0 0.005 0.005 0.000 7 1 no 0.102 0 0
1 33 LEU QB 47 no 100.0 96.2 0.030 0.032 0.001 11 5 no 0.202 0 0
1 33 LEU QD 32 no 100.0 98.3 8.692 8.839 0.146 14 8 no 0.438 0 0
1 34 HIS QB 17 yes 100.0 89.1 1.593 1.789 0.196 19 8 no 0.438 0 0
1 35 SER QB 38 yes 100.0 91.0 0.810 0.889 0.080 12 2 no 0.341 0 0
1 37 CYS QB 7 yes 100.0 98.6 8.072 8.183 0.111 23 7 no 0.305 0 0
1 38 SER QB 82 yes 94.4 99.0 0.431 0.435 0.004 6 1 no 0.211 0 0
1 40 CYS QB 16 no 100.0 89.3 0.070 0.079 0.008 19 8 no 0.060 0 0
1 41 LEU QB 14 yes 100.0 91.6 3.214 3.509 0.295 19 5 no 0.456 0 0
1 41 LEU QD 1 no 100.0 95.0 4.210 4.430 0.219 39 17 no 0.517 0 1
1 42 GLY QA 112 yes 100.0 100.0 0.566 0.566 0.000 2 1 no 0.000 0 0
1 43 PRO QB 103 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 43 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 PRO QG 72 no 50.0 3.8 0.027 0.705 0.678 8 8 no 0.405 0 0
1 46 PRO QB 102 no 88.9 100.0 0.010 0.010 0.000 4 3 no 0.000 0 0
1 46 PRO QD 77 yes 100.0 99.1 2.321 2.342 0.020 7 4 no 0.369 0 0
1 46 PRO QG 86 no 61.1 48.1 0.070 0.146 0.076 6 5 no 0.405 0 0
1 59 GLY QA 116 no 61.1 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 60 ASP QB 66 yes 94.4 98.5 0.260 0.264 0.004 8 1 no 0.166 0 0
1 63 VAL QG 15 yes 94.4 41.6 0.822 1.976 1.154 19 6 yes 1.420 10 19
1 64 VAL QG 58 no 100.0 98.5 15.838 16.073 0.235 10 7 no 0.357 0 0
1 65 ASP QB 59 no 61.1 87.5 0.352 0.402 0.050 9 1 yes 1.204 2 10
1 66 CYS QB 20 no 77.8 60.5 1.006 1.663 0.658 16 6 no 0.827 0 5
1 67 PRO QB 96 yes 88.9 80.5 0.324 0.402 0.078 5 4 no 0.392 0 0
1 67 PRO QD 84 yes 100.0 96.9 0.588 0.606 0.019 6 4 no 0.369 0 0
1 67 PRO QG 95 yes 100.0 99.8 0.195 0.195 0.000 5 4 no 0.082 0 0
1 68 VAL QG 11 no 100.0 97.2 4.675 4.809 0.134 20 7 no 0.304 0 0
1 69 CYS QB 101 no 88.9 92.2 0.004 0.004 0.000 4 3 no 0.181 0 0
1 70 LYS QB 56 yes 77.8 89.0 0.462 0.520 0.057 10 4 no 0.461 0 0
1 70 LYS QD 48 yes 100.0 97.4 2.417 2.482 0.065 11 7 no 0.392 0 0
1 70 LYS QE 65 yes 100.0 96.9 0.927 0.956 0.029 9 7 no 0.441 0 0
1 70 LYS QG 31 yes 77.8 91.9 0.345 0.375 0.030 14 8 no 0.255 0 0
1 71 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 72 GLN QE 106 no 11.1 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 72 GLN QG 97 yes 88.9 99.0 1.443 1.457 0.015 4 2 no 0.205 0 0
1 73 CYS QB 92 no 11.1 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 74 PHE QB 55 yes 77.8 38.2 0.384 1.004 0.620 10 4 no 0.428 0 0
1 75 SER QB 75 yes 94.4 90.0 0.509 0.565 0.057 7 2 no 0.335 0 0
1 76 LYS QB 57 no 88.9 10.8 0.009 0.087 0.077 10 5 no 0.301 0 0
1 76 LYS QD 80 no 44.4 71.8 0.223 0.311 0.088 7 6 yes 1.201 2 7
1 76 LYS QE 70 yes 88.9 99.2 0.214 0.216 0.002 8 6 no 0.105 0 0
1 76 LYS QG 83 yes 100.0 62.3 0.149 0.239 0.090 6 4 no 0.193 0 0
1 77 ASP QB 61 no 66.7 78.1 0.030 0.039 0.009 9 3 no 0.428 0 0
1 80 GLU QB 42 yes 83.3 38.5 0.104 0.271 0.167 12 6 no 0.466 0 0
1 80 GLU QG 30 yes 100.0 97.8 3.467 3.544 0.077 14 8 no 0.211 0 0
1 81 ASN QB 40 no 44.4 37.3 0.385 1.032 0.647 12 5 no 0.266 0 0
1 81 ASN QD 91 no 100.0 97.0 0.473 0.488 0.015 5 3 no 0.198 0 0
1 82 TYR QB 60 no 100.0 81.9 0.163 0.199 0.036 9 2 no 0.226 0 0
1 82 TYR QD 114 no 100.0 100.0 0.087 0.087 0.000 1 1 no 0.000 0 0
1 83 PHE QB 46 no 66.7 8.4 0.007 0.088 0.080 11 4 no 0.353 0 0
1 83 PHE QD 113 no 38.9 16.2 0.016 0.099 0.083 2 2 no 0.353 0 0
1 84 MET QB 34 no 61.1 73.1 0.088 0.121 0.032 13 6 no 0.647 0 2
1 84 MET QG 28 no 77.8 10.4 0.002 0.024 0.021 14 6 no 0.229 0 0
1 85 ARG QB 54 yes 100.0 72.7 0.400 0.551 0.151 10 4 no 0.146 0 0
1 85 ARG QD 79 yes 100.0 97.3 0.568 0.584 0.016 7 5 no 0.179 0 0
1 85 ARG QG 64 no 27.8 81.9 0.150 0.183 0.033 9 6 yes 1.591 1 1
1 86 ASP QB 81 yes 88.9 78.0 0.142 0.182 0.040 6 0 no 0.288 0 0
1 87 SER QB 19 yes 88.9 53.1 2.041 3.847 1.806 17 1 no 0.399 0 0
1 89 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LYS QB 53 yes 94.4 99.4 1.729 1.739 0.011 10 4 no 0.233 0 0
1 90 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 94 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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