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 |
|
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642292 |
6pqe   |
30629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pqe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 96
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.250
_Stereo_assign_list.Total_e_high_states 484.182
_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 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 7 GLY QA 40 no 95.0 95.3 0.503 0.528 0.025 12 0 no 0.210 0 0
1 8 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 TRP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLN QE 84 no 100.0 100.0 0.987 0.988 0.000 3 0 no 0.056 0 0
1 24 GLN QB 82 no 100.0 0.0 0.000 0.017 0.017 4 2 no 0.220 0 0
1 24 GLN QE 9 no 100.0 99.6 2.085 2.094 0.009 23 9 no 0.165 0 0
1 24 GLN QG 45 no 100.0 99.5 0.763 0.767 0.004 11 5 no 0.130 0 0
1 27 TYR QD 31 no 100.0 100.0 40.007 40.024 0.016 14 4 no 0.211 0 0
1 27 TYR QE 69 no 100.0 100.0 38.768 38.771 0.003 7 3 no 0.171 0 0
1 30 LEU QB 20 no 100.0 100.0 1.996 1.996 0.000 16 4 no 0.051 0 0
1 30 LEU QD 1 no 100.0 99.8 20.501 20.545 0.043 50 20 no 0.282 0 0
1 31 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 16 no 100.0 0.0 0.000 0.030 0.030 18 8 no 0.228 0 0
1 33 PRO QB 65 no 100.0 100.0 2.798 2.798 0.000 8 3 no 0.000 0 0
1 33 PRO QD 11 no 100.0 99.9 5.731 5.735 0.005 21 6 no 0.091 0 0
1 33 PRO QG 67 no 100.0 100.0 1.963 1.963 0.000 7 0 no 0.000 0 0
1 35 PRO QB 83 no 100.0 97.0 0.455 0.469 0.014 3 0 no 0.262 0 0
1 35 PRO QD 36 no 100.0 99.7 3.138 3.148 0.010 13 3 no 0.151 0 0
1 35 PRO QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ILE QG 29 no 100.0 100.0 1.935 1.935 0.000 14 2 no 0.029 0 0
1 38 VAL QG 10 no 100.0 99.9 9.082 9.088 0.006 22 5 no 0.149 0 0
1 39 VAL QG 35 no 100.0 100.0 12.712 12.712 0.000 13 3 no 0.000 0 0
1 40 GLY QA 15 no 100.0 100.0 1.210 1.210 0.000 18 6 no 0.000 0 0
1 41 GLY QA 51 no 100.0 100.0 0.620 0.620 0.000 10 2 no 0.019 0 0
1 42 LYS QB 43 no 100.0 97.9 1.438 1.470 0.031 12 4 no 0.233 0 0
1 42 LYS QD 58 no 100.0 97.2 0.391 0.402 0.011 9 5 no 0.175 0 0
1 42 LYS QG 24 no 100.0 99.6 1.148 1.152 0.005 15 1 no 0.147 0 0
1 43 VAL QG 14 no 100.0 0.0 0.000 0.013 0.013 18 4 no 0.186 0 0
1 44 ARG QB 42 no 100.0 99.4 1.812 1.823 0.011 12 2 no 0.183 0 0
1 44 ARG QG 44 no 100.0 100.0 0.006 0.006 0.000 11 4 no 0.203 0 0
1 48 LEU QB 39 no 100.0 99.0 0.898 0.907 0.009 13 6 no 0.213 0 0
1 48 LEU QD 13 no 100.0 99.4 4.322 4.350 0.028 19 9 no 0.329 0 0
1 49 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 PRO QB 63 no 75.0 74.9 0.008 0.011 0.003 8 2 no 0.154 0 0
1 51 PRO QG 73 no 100.0 99.9 1.829 1.831 0.002 4 0 no 0.126 0 0
1 52 VAL QG 7 no 100.0 89.2 0.009 0.010 0.001 24 6 no 0.206 0 0
1 53 GLU QB 37 no 100.0 98.8 1.409 1.426 0.017 13 4 no 0.224 0 0
1 53 GLU QG 5 no 100.0 99.6 4.537 4.556 0.018 28 11 no 0.203 0 0
1 54 VAL QG 12 no 100.0 100.0 8.709 8.710 0.002 20 5 no 0.124 0 0
1 56 VAL QG 3 no 100.0 99.5 22.918 23.023 0.105 42 14 no 0.328 0 0
1 57 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 57 PRO QG 88 no 55.0 100.0 0.692 0.692 0.000 2 0 no 0.041 0 0
1 58 PRO QB 64 no 100.0 99.8 4.087 4.095 0.008 8 3 no 0.125 0 0
1 58 PRO QD 57 no 100.0 100.0 0.656 0.656 0.000 9 5 no 0.010 0 0
1 59 ARG QB 47 no 100.0 99.9 2.915 2.919 0.003 11 6 no 0.125 0 0
1 59 ARG QD 17 no 100.0 97.2 1.677 1.726 0.049 18 10 no 0.231 0 0
1 61 GLN QB 46 no 100.0 95.3 1.839 1.931 0.092 11 6 no 0.247 0 0
1 61 GLN QE 23 no 100.0 94.4 2.510 2.659 0.148 16 8 no 0.296 0 0
1 61 GLN QG 27 no 100.0 99.7 2.173 2.180 0.007 15 7 no 0.123 0 0
1 63 GLY QA 50 no 100.0 99.3 0.374 0.377 0.003 10 0 no 0.236 0 0
1 64 ARG QB 33 no 100.0 100.0 1.052 1.052 0.000 14 6 no 0.000 0 0
1 64 ARG QD 19 no 100.0 99.8 0.035 0.035 0.000 17 5 no 0.238 0 0
1 64 ARG QG 30 no 100.0 98.7 4.160 4.213 0.053 14 4 no 0.294 0 0
1 64 ARG QH1 96 yes 100.0 100.0 0.100 0.100 0.000 1 0 no 0.000 0 0
1 65 LYS QB 68 no 100.0 100.0 2.206 2.206 0.000 7 1 no 0.000 0 0
1 65 LYS QD 94 no 85.0 100.0 1.031 1.031 0.000 2 1 no 0.026 0 0
1 65 LYS QG 25 no 100.0 98.7 5.789 5.866 0.077 15 3 no 0.312 0 0
1 66 LEU QD 38 no 100.0 91.4 0.491 0.537 0.046 13 6 no 0.313 0 0
1 67 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 67 ARG QG 81 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.002 0 0
1 68 LEU QB 48 no 100.0 96.8 0.884 0.913 0.029 11 7 no 0.285 0 0
1 68 LEU QD 4 no 100.0 99.9 6.260 6.265 0.005 38 13 no 0.119 0 0
1 69 LYS QB 62 no 100.0 100.0 0.914 0.914 0.000 8 1 no 0.000 0 0
1 69 LYS QG 61 no 100.0 99.5 2.135 2.146 0.011 8 1 no 0.177 0 0
1 70 GLY QA 41 no 100.0 100.0 0.444 0.444 0.000 12 2 no 0.007 0 0
1 71 LYS QB 21 no 100.0 100.0 3.221 3.223 0.001 16 5 no 0.100 0 0
1 71 LYS QG 26 no 100.0 98.4 0.976 0.992 0.016 15 4 no 0.229 0 0
1 73 PHE QB 71 no 100.0 99.9 1.134 1.135 0.001 6 4 no 0.095 0 0
1 73 PHE QD 59 no 100.0 100.0 49.060 49.070 0.011 9 6 no 0.213 0 0
1 73 PHE QE 86 no 100.0 100.0 14.630 14.631 0.001 3 1 no 0.112 0 0
1 74 PRO QB 85 no 100.0 98.3 0.868 0.883 0.015 3 1 no 0.264 0 0
1 74 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.057 0 0
1 75 GLY QA 8 no 100.0 99.0 2.017 2.037 0.021 24 16 no 0.170 0 0
1 76 PRO QB 78 no 100.0 100.0 0.389 0.389 0.000 4 1 no 0.000 0 0
1 76 PRO QD 56 no 100.0 99.8 0.155 0.155 0.000 9 4 no 0.069 0 0
1 76 PRO QG 77 no 100.0 100.0 2.615 2.615 0.000 4 1 no 0.000 0 0
1 78 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QB 76 no 70.0 100.0 0.001 0.001 0.000 4 1 no 0.000 0 0
1 79 ARG QG 60 no 90.0 94.6 0.230 0.243 0.013 8 1 no 0.170 0 0
1 80 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 81 ASP QB 53 no 100.0 99.0 2.255 2.278 0.023 9 2 no 0.185 0 0
1 82 LEU QB 55 no 100.0 100.0 0.267 0.267 0.000 9 3 no 0.000 0 0
1 82 LEU QD 6 no 100.0 100.0 22.301 22.302 0.001 25 9 no 0.096 0 0
1 83 TYR QB 54 no 100.0 100.0 0.024 0.024 0.000 9 3 no 0.000 0 0
1 83 TYR QD 34 no 100.0 100.0 36.337 36.342 0.005 13 3 no 0.136 0 0
1 83 TYR QE 52 no 100.0 100.0 69.401 69.405 0.004 10 5 no 0.185 0 0
1 84 LEU QB 32 no 100.0 98.1 2.293 2.337 0.044 14 5 no 0.282 0 0
1 84 LEU QD 22 no 100.0 0.0 0.000 0.003 0.003 16 6 no 0.120 0 0
1 85 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 86 VAL QG 2 no 100.0 99.9 31.833 31.856 0.023 46 13 no 0.189 0 0
1 87 ARG QB 28 no 100.0 85.7 0.506 0.591 0.084 14 2 no 0.277 0 0
1 87 ARG QD 72 no 95.0 99.0 1.138 1.150 0.012 5 1 no 0.257 0 0
1 87 ARG QG 49 no 100.0 99.7 1.015 1.018 0.003 10 0 no 0.132 0 0
1 88 ILE QG 18 no 100.0 100.0 3.152 3.152 0.000 17 2 no 0.048 0 0
stop_
save_
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