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 |
|
|
620004 |
5x4f   |
36060 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 28.4
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 34.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 55.783
_Stereo_assign_list.Total_e_high_states 424.523
_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 GLU QB 88 no 70.0 82.5 1.026 1.245 0.218 3 1 yes 1.290 7 9
1 3 GLU QG 109 no 80.0 57.3 0.183 0.319 0.136 1 1 no 0.078 0 0
1 4 TYR QB 107 no 90.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 4 TYR QD 106 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.176 0 0
1 4 TYR QE 57 no 100.0 99.7 36.375 36.487 0.112 6 2 no 0.231 0 0
1 5 ILE QG 105 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.014 0 0
1 6 ARG QB 44 no 70.0 48.2 2.172 4.503 2.331 7 3 yes 1.917 15 19
1 6 ARG QD 2 no 60.0 16.8 0.735 4.387 3.651 16 6 yes 1.705 15 24
1 6 ARG QG 82 no 60.0 13.3 0.012 0.093 0.080 4 3 no 0.275 0 0
1 7 VAL QG 19 no 60.0 93.4 0.612 0.655 0.043 10 4 no 0.496 0 0
1 9 GLU QB 33 no 70.0 54.8 2.049 3.738 1.689 8 3 yes 3.421 13 15
1 9 GLU QG 65 no 60.0 66.3 0.211 0.317 0.107 5 2 no 0.550 0 1
1 10 ASP QB 50 no 100.0 72.9 1.144 1.570 0.426 6 0 yes 0.949 0 5
1 11 GLU QB 76 yes 100.0 97.9 0.707 0.722 0.015 4 1 no 0.190 0 0
1 11 GLU QG 75 yes 80.0 51.7 0.270 0.522 0.252 4 1 no 0.956 0 2
1 12 ASN QB 43 no 80.0 51.6 0.298 0.577 0.280 7 3 no 0.684 0 5
1 12 ASN QD 99 no 100.0 10.3 0.012 0.120 0.107 2 2 no 0.646 0 2
1 13 ASP QB 32 yes 100.0 92.0 5.071 5.515 0.444 8 3 no 0.919 0 4
1 14 GLU QB 80 no 70.0 86.4 0.788 0.912 0.124 4 2 yes 1.151 3 8
1 14 GLU QG 95 no 50.0 55.1 0.047 0.086 0.039 2 1 no 0.236 0 0
1 15 PRO QB 98 yes 100.0 96.3 0.573 0.595 0.022 2 2 no 0.133 0 0
1 15 PRO QD 22 no 100.0 100.0 0.273 0.273 0.000 9 4 no 0.007 0 0
1 15 PRO QG 15 yes 100.0 85.5 4.431 5.184 0.752 11 6 no 0.350 0 0
1 16 ILE QG 61 yes 100.0 96.2 2.304 2.395 0.090 5 0 no 0.290 0 0
1 17 GLU QB 72 yes 100.0 97.1 1.589 1.635 0.047 4 0 no 0.249 0 0
1 17 GLU QG 79 no 70.0 61.8 0.741 1.199 0.458 4 2 yes 1.619 2 6
1 18 ILE QG 104 no 90.0 90.2 0.041 0.046 0.004 1 0 no 0.211 0 0
1 20 SER QB 28 no 40.0 52.4 1.107 2.114 1.006 8 2 yes 1.798 4 8
1 21 GLU QB 53 no 70.0 62.0 2.138 3.451 1.313 6 1 no 0.990 0 6
1 21 GLU QG 103 no 70.0 63.4 0.107 0.169 0.062 1 0 no 0.681 0 1
1 22 ASP QB 71 no 60.0 15.9 0.192 1.209 1.017 4 0 yes 1.125 5 17
1 23 ASP QB 70 no 60.0 9.3 0.027 0.286 0.260 4 0 no 0.783 0 4
1 24 GLY QA 74 no 100.0 94.6 0.279 0.295 0.016 4 1 no 0.162 0 0
1 26 VAL QG 12 no 100.0 100.0 0.362 0.362 0.000 11 0 no 0.000 0 0
1 27 LEU QB 73 yes 90.0 91.1 0.510 0.559 0.050 4 1 no 0.702 0 1
1 27 LEU QD 27 no 50.0 51.6 1.035 2.005 0.970 8 1 yes 1.627 8 9
1 28 LEU QB 16 no 100.0 95.5 1.446 1.514 0.068 10 3 no 0.347 0 0
1 28 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 29 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 VAL QG 69 yes 100.0 100.0 0.119 0.119 0.000 4 0 no 0.000 0 0
1 34 GLN QB 46 no 100.0 95.9 6.374 6.649 0.275 7 4 no 0.289 0 0
1 34 GLN QE 49 yes 100.0 99.1 5.266 5.316 0.050 6 0 no 0.236 0 0
1 34 GLN QG 56 yes 100.0 96.8 5.625 5.811 0.186 6 2 no 0.236 0 0
1 35 PHE QB 94 no 100.0 95.9 2.023 2.110 0.086 2 1 no 0.280 0 0
1 35 PHE QD 93 no 100.0 100.0 12.646 12.648 0.002 2 0 no 0.074 0 0
1 36 PRO QB 97 no 100.0 100.0 0.003 0.003 0.000 2 2 no 0.000 0 0
1 36 PRO QD 26 no 100.0 98.3 3.275 3.333 0.058 9 7 no 0.210 0 0
1 36 PRO QG 36 no 100.0 100.0 0.470 0.470 0.000 8 4 no 0.000 0 0
1 37 GLY QA 78 no 100.0 100.0 0.315 0.315 0.000 4 2 no 0.000 0 0
1 39 SER QB 87 no 40.0 52.2 0.626 1.199 0.574 3 1 yes 1.519 4 4
1 40 GLY QA 35 yes 100.0 95.4 2.704 2.834 0.130 8 4 no 0.350 0 0
1 41 LEU QB 24 no 50.0 41.3 0.074 0.178 0.104 9 5 no 0.658 0 4
1 41 LEU QD 9 no 100.0 99.9 2.569 2.571 0.002 12 4 no 0.113 0 0
1 42 ARG QB 59 yes 100.0 99.6 1.477 1.483 0.006 6 3 no 0.131 0 0
1 42 ARG QD 1 yes 90.0 77.2 8.068 10.449 2.381 17 12 yes 2.026 8 10
1 42 ARG QG 3 yes 100.0 93.4 4.785 5.123 0.338 15 8 yes 0.583 0 5
1 43 TYR QB 31 yes 100.0 91.8 4.363 4.755 0.392 8 3 yes 1.632 1 1
1 43 TYR QD 92 no 90.0 97.6 2.053 2.104 0.051 2 0 no 0.531 0 1
1 43 TYR QE 67 no 90.0 86.3 11.198 12.977 1.778 5 4 yes 1.484 1 3
1 45 ASN QB 58 no 70.0 61.9 1.874 3.025 1.151 6 3 yes 1.746 3 6
1 46 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PRO QD 77 no 90.0 58.3 0.029 0.050 0.021 4 2 no 0.240 0 0
1 46 PRO QG 90 no 100.0 99.7 0.244 0.245 0.001 3 2 no 0.082 0 0
1 47 VAL QG 38 no 100.0 72.0 3.719 5.163 1.444 7 1 yes 1.599 5 9
1 48 SER QB 63 no 50.0 37.5 0.594 1.586 0.992 5 1 yes 1.315 5 10
1 49 GLN QB 64 no 60.0 10.8 0.142 1.314 1.173 5 2 no 0.683 0 4
1 49 GLN QE 34 yes 100.0 76.6 0.864 1.127 0.263 8 4 yes 1.171 1 1
1 49 GLN QG 14 no 50.0 24.0 0.371 1.547 1.177 11 5 yes 1.004 1 10
1 50 SER QB 41 yes 90.0 48.4 0.850 1.757 0.907 7 2 yes 1.653 1 2
1 51 MET QB 40 no 80.0 55.5 0.445 0.801 0.356 7 2 no 0.779 0 1
1 52 ARG QB 6 yes 90.0 45.5 1.915 4.210 2.295 13 7 yes 1.928 4 11
1 52 ARG QD 25 no 80.0 59.3 2.423 4.086 1.662 9 6 yes 1.820 4 5
1 52 ARG QG 96 yes 90.0 88.5 2.240 2.531 0.291 2 2 yes 1.172 1 1
1 53 GLY QA 55 no 100.0 38.9 1.232 3.164 1.932 6 2 yes 1.398 1 1
1 54 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ARG QB 13 no 70.0 71.3 1.852 2.598 0.746 11 4 yes 1.420 12 24
1 55 ARG QD 21 yes 80.0 22.8 0.465 2.042 1.576 9 4 no 0.855 0 3
1 55 ARG QG 45 yes 80.0 42.8 0.133 0.312 0.178 7 4 no 0.797 0 2
1 56 LEU QB 18 no 100.0 88.4 1.052 1.190 0.138 10 4 yes 1.096 1 1
1 56 LEU QD 66 no 100.0 45.9 0.006 0.012 0.007 5 3 no 0.210 0 0
1 57 VAL QG 52 no 100.0 99.9 4.256 4.260 0.004 6 1 no 0.100 0 0
1 58 GLU QB 86 yes 100.0 100.0 0.630 0.630 0.000 3 1 no 0.000 0 0
1 58 GLU QG 54 no 90.0 86.5 1.580 1.826 0.246 6 2 yes 1.040 1 3
1 59 GLY QA 83 no 90.0 94.7 0.058 0.061 0.003 3 0 no 0.139 0 0
1 60 ILE QG 8 yes 100.0 92.8 8.961 9.654 0.693 12 2 no 0.726 0 1
1 61 LEU QD 85 no 90.0 91.1 3.947 4.331 0.384 3 1 yes 1.539 1 3
1 62 HIS QB 101 yes 100.0 98.9 0.114 0.115 0.001 1 0 no 0.113 0 0
1 64 PRO QB 108 yes 100.0 100.0 1.000 1.001 0.000 1 1 no 0.054 0 0
1 64 PRO QD 42 yes 100.0 79.3 3.986 5.030 1.043 7 3 no 0.261 0 0
1 64 PRO QG 89 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 65 ASP QB 20 no 100.0 98.8 0.511 0.517 0.006 9 0 no 0.149 0 0
1 67 GLY QA 60 no 90.0 95.6 0.251 0.262 0.012 5 0 no 0.228 0 0
1 68 TRP QB 48 yes 80.0 67.5 0.129 0.191 0.062 6 0 no 0.344 0 0
1 69 GLY QA 62 yes 80.0 64.7 2.619 4.046 1.427 5 1 yes 1.346 1 6
1 70 ASN QB 5 no 70.0 62.4 3.374 5.406 2.032 13 5 yes 1.984 12 17
1 70 ASN QD 47 yes 80.0 82.2 1.437 1.748 0.311 7 6 yes 1.255 1 3
1 71 LEU QB 7 yes 100.0 92.3 2.699 2.925 0.226 12 1 no 0.818 0 1
1 71 LEU QD 51 no 90.0 83.1 3.783 4.553 0.769 6 1 yes 2.073 2 3
1 72 VAL QG 39 no 90.0 90.7 4.860 5.360 0.499 7 2 yes 1.398 1 3
1 73 TYR QB 10 no 100.0 65.0 2.868 4.416 1.548 12 5 no 0.157 0 0
1 73 TYR QD 11 no 100.0 99.2 48.722 49.133 0.411 12 6 yes 1.069 1 1
1 73 TYR QE 100 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.223 0 0
1 74 VAL QG 30 no 100.0 98.6 9.380 9.513 0.132 8 3 no 0.093 0 0
1 75 VAL QG 91 no 90.0 76.8 0.016 0.021 0.005 2 0 no 0.239 0 0
1 76 ASN QB 4 no 50.0 3.8 0.170 4.432 4.261 14 9 yes 1.398 11 12
1 76 ASN QD 37 no 60.0 62.1 0.100 0.162 0.061 8 8 no 0.061 0 0
1 77 TYR QB 29 no 100.0 70.1 2.989 4.261 1.272 8 3 yes 1.825 4 4
1 77 TYR QD 17 no 100.0 100.0 30.198 30.207 0.009 10 4 no 0.168 0 0
1 77 TYR QE 23 no 100.0 97.9 66.711 68.161 1.450 9 5 yes 1.600 6 8
stop_
save_
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