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 |
|
|
448114 |
2nnz   |
7271 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nnz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.277
_Stereo_assign_list.Total_e_high_states 189.446
_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 26 ARG QB 92 no 100.0 99.5 0.190 0.191 0.001 2 0 no 0.064 0 0
1 27 GLY QA 46 no 70.0 99.6 0.134 0.134 0.001 5 0 no 0.056 0 0
1 29 GLU QB 102 no 60.0 71.4 0.006 0.009 0.003 1 0 no 0.149 0 0
1 29 GLU QG 91 no 85.0 98.6 0.177 0.179 0.002 2 0 no 0.214 0 0
1 30 MET QB 90 no 100.0 43.1 0.000 0.001 0.001 2 0 no 0.093 0 0
1 30 MET QG 50 no 100.0 100.0 1.019 1.019 0.000 5 2 no 0.051 0 0
1 31 ARG QB 45 no 100.0 99.9 0.324 0.324 0.000 5 0 no 0.026 0 0
1 31 ARG QG 77 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 32 LEU QB 24 no 100.0 99.6 0.198 0.199 0.001 7 2 no 0.035 0 0
1 32 LEU QD 3 no 100.0 99.9 15.799 15.810 0.010 19 7 no 0.100 0 0
1 33 ARG QB 44 no 100.0 99.9 2.488 2.491 0.003 5 0 no 0.061 0 0
1 36 PHE QB 25 no 100.0 100.0 1.330 1.330 0.000 7 3 no 0.014 0 0
1 37 GLU QB 31 no 100.0 99.3 2.191 2.207 0.015 6 0 no 0.101 0 0
1 37 GLU QG 30 no 100.0 99.6 1.650 1.656 0.006 6 0 no 0.066 0 0
1 41 CYS QB 43 no 100.0 97.1 0.101 0.104 0.003 5 0 no 0.051 0 0
1 42 GLU QB 76 no 100.0 99.1 0.132 0.133 0.001 3 0 no 0.059 0 0
1 42 GLU QG 29 no 100.0 100.0 2.613 2.615 0.001 6 0 no 0.044 0 0
1 43 VAL QG 23 no 100.0 99.8 1.650 1.653 0.003 7 0 no 0.054 0 0
1 44 GLU QB 101 no 100.0 100.0 0.213 0.213 0.000 1 0 no 0.000 0 0
1 44 GLU QG 93 no 100.0 100.0 1.530 1.530 0.000 2 1 no 0.023 0 0
1 45 LEU QB 75 no 100.0 100.0 0.244 0.244 0.000 3 0 no 0.000 0 0
1 46 TYR QB 42 no 100.0 99.5 1.608 1.616 0.008 5 0 no 0.088 0 0
1 48 GLU QG 74 no 100.0 99.7 0.143 0.144 0.000 3 0 no 0.025 0 0
1 49 TRP QB 73 no 100.0 99.5 0.596 0.599 0.003 3 0 no 0.088 0 0
1 51 PRO QB 72 no 90.0 36.0 0.001 0.002 0.001 3 0 no 0.061 0 0
1 51 PRO QD 61 no 100.0 99.9 0.666 0.667 0.001 4 0 no 0.033 0 0
1 52 GLU QG 41 no 65.0 98.2 0.135 0.137 0.003 5 0 no 0.077 0 0
1 55 ARG QB 71 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.021 0 0
1 55 ARG QD 70 no 95.0 100.0 0.063 0.063 0.000 3 0 no 0.011 0 0
1 57 ILE QG 89 no 100.0 100.0 1.996 1.997 0.001 2 0 no 0.039 0 0
1 61 LEU QB 62 no 100.0 26.6 0.001 0.002 0.002 4 2 no 0.046 0 0
1 61 LEU QD 6 no 100.0 99.8 6.619 6.629 0.010 15 5 no 0.081 0 0
1 62 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 PRO QD 49 no 90.0 37.0 0.004 0.011 0.007 5 2 no 0.081 0 0
1 64 LYS QB 40 no 100.0 99.9 0.685 0.685 0.000 5 0 no 0.042 0 0
1 65 SER QB 48 no 100.0 99.0 0.363 0.367 0.004 5 2 no 0.056 0 0
1 68 ASN QB 22 no 100.0 100.0 3.817 3.817 0.000 7 0 no 0.017 0 0
1 71 GLY QA 69 no 100.0 100.0 0.330 0.330 0.000 3 0 no 0.000 0 0
1 72 ASP QB 21 no 90.0 99.8 0.426 0.427 0.001 7 0 no 0.053 0 0
1 74 ILE QG 87 no 100.0 100.0 1.233 1.233 0.000 2 0 no 0.057 0 0
1 75 TYR QB 60 no 100.0 99.3 0.505 0.509 0.004 4 0 no 0.084 0 0
1 76 PHE QB 39 no 100.0 99.8 2.563 2.569 0.006 5 0 no 0.076 0 0
1 79 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 80 VAL QG 10 no 100.0 99.9 4.436 4.439 0.003 9 0 no 0.063 0 0
1 82 VAL QG 15 no 100.0 99.6 2.384 2.394 0.009 8 0 no 0.102 0 0
1 83 GLU QG 14 no 100.0 100.0 2.489 2.489 0.001 8 0 no 0.037 0 0
1 84 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLU QB 85 no 45.0 95.2 0.034 0.036 0.002 2 0 no 0.087 0 0
1 86 GLU QB 84 no 100.0 98.5 0.019 0.020 0.000 2 0 no 0.041 0 0
1 86 GLU QG 83 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 87 ASN QB 38 no 100.0 99.9 5.537 5.543 0.006 5 0 no 0.093 0 0
1 88 SER QB 58 no 85.0 100.0 0.557 0.557 0.000 4 0 no 0.006 0 0
1 89 LYS QB 28 no 100.0 96.4 0.230 0.239 0.009 6 0 no 0.102 0 0
1 89 LYS QD 82 no 100.0 99.9 0.538 0.538 0.001 2 0 no 0.037 0 0
1 89 LYS QG 13 no 100.0 99.9 3.033 3.036 0.002 8 0 no 0.058 0 0
1 90 ASP QB 37 no 100.0 100.0 0.675 0.675 0.000 5 0 no 0.001 0 0
1 92 VAL QG 1 no 100.0 99.9 19.408 19.434 0.026 22 10 no 0.139 0 0
1 93 GLU QB 57 no 95.0 92.9 0.187 0.202 0.014 4 0 no 0.219 0 0
1 93 GLU QG 36 no 100.0 99.7 1.745 1.750 0.005 5 0 no 0.116 0 0
1 94 LEU QB 35 no 95.0 81.9 0.013 0.016 0.003 5 0 no 0.082 0 0
1 95 GLY QA 56 no 100.0 99.8 1.277 1.279 0.002 4 0 no 0.047 0 0
1 96 ASP QB 17 no 100.0 99.8 1.297 1.299 0.002 8 1 no 0.139 0 0
1 97 VAL QG 8 no 100.0 99.9 6.587 6.597 0.010 12 0 no 0.105 0 0
1 99 TYR QB 55 no 100.0 99.8 0.867 0.868 0.001 4 0 no 0.069 0 0
1 100 TRP QB 47 no 100.0 99.9 0.306 0.307 0.000 5 1 no 0.048 0 0
1 101 ILE QG 54 no 100.0 100.0 0.368 0.368 0.000 4 0 no 0.019 0 0
1 103 GLY QA 34 no 100.0 98.3 0.323 0.328 0.006 5 0 no 0.097 0 0
1 104 LYS QG 20 no 100.0 99.9 4.668 4.673 0.005 7 0 no 0.087 0 0
1 108 LEU QB 32 no 100.0 99.8 2.417 2.421 0.004 6 3 no 0.107 0 0
1 108 LEU QD 9 no 100.0 99.7 3.387 3.395 0.008 10 3 no 0.074 0 0
1 109 PHE QB 68 no 85.0 98.1 0.010 0.010 0.000 3 0 no 0.061 0 0
1 110 PHE QB 67 no 100.0 100.0 0.332 0.332 0.000 3 0 no 0.025 0 0
1 111 GLY QA 19 no 100.0 99.9 0.609 0.610 0.001 7 0 no 0.066 0 0
1 112 LYS QB 66 no 100.0 99.8 1.417 1.420 0.003 3 0 no 0.098 0 0
1 112 LYS QG 12 no 100.0 99.0 1.009 1.019 0.010 8 0 no 0.102 0 0
1 116 SER QB 53 no 100.0 100.0 1.798 1.799 0.001 4 0 no 0.042 0 0
1 119 LYS QB 100 no 100.0 100.0 0.168 0.168 0.000 1 0 no 0.016 0 0
1 121 ARG QB 99 no 35.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 122 PRO QB 79 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.053 0 0
1 122 PRO QD 11 no 100.0 100.0 0.415 0.415 0.000 9 4 no 0.014 0 0
1 122 PRO QG 78 no 100.0 99.9 3.203 3.205 0.002 3 1 no 0.084 0 0
1 126 VAL QG 5 no 100.0 99.9 7.700 7.707 0.007 15 4 no 0.081 0 0
1 127 ASN QB 52 no 100.0 99.9 1.542 1.544 0.002 4 0 no 0.075 0 0
1 128 VAL QG 7 no 100.0 100.0 10.994 10.999 0.004 14 2 no 0.060 0 0
1 130 GLY QA 27 no 100.0 100.0 0.522 0.523 0.000 6 0 no 0.036 0 0
1 131 ARG QB 98 no 85.0 98.1 0.031 0.031 0.001 1 0 no 0.067 0 0
1 131 ARG QD 65 no 95.0 99.9 0.177 0.178 0.000 3 0 no 0.042 0 0
1 131 ARG QG 81 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.063 0 0
1 133 VAL QG 16 no 100.0 100.0 7.323 7.324 0.001 8 1 no 0.047 0 0
1 134 ASN QB 97 no 100.0 100.0 0.567 0.568 0.000 1 0 no 0.038 0 0
1 138 GLY QA 96 no 75.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 139 LEU QB 80 no 100.0 99.7 1.107 1.111 0.004 2 0 no 0.080 0 0
1 140 LYS QB 33 no 100.0 99.9 0.465 0.466 0.000 5 0 no 0.033 0 0
1 141 GLY QA 64 no 100.0 100.0 0.364 0.364 0.000 3 0 no 0.009 0 0
1 142 VAL QG 2 no 100.0 100.0 15.473 15.479 0.006 21 3 no 0.066 0 0
1 144 ASP QB 51 no 100.0 99.7 1.300 1.304 0.004 4 0 no 0.086 0 0
1 145 GLY QA 63 no 100.0 100.0 1.277 1.277 0.000 3 0 no 0.042 0 0
1 148 VAL QG 4 no 100.0 99.9 3.930 3.934 0.004 17 2 no 0.047 0 0
1 149 VAL QG 26 no 100.0 100.0 9.017 9.019 0.002 6 0 no 0.048 0 0
1 151 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 151 GLU QG 94 no 100.0 100.0 0.873 0.873 0.000 1 0 no 0.000 0 0
1 152 ARG QG 18 no 100.0 99.9 1.016 1.017 0.001 8 4 no 0.054 0 0
stop_
save_
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