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 |
|
|
412836 |
2bun   |
6692 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2bun
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.911
_Stereo_assign_list.Total_e_high_states 213.058
_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 1 LEU QD 87 no 100.0 99.9 1.823 1.824 0.001 4 0 no 0.080 0 0
1 2 GLU QB 66 no 100.0 91.8 0.339 0.370 0.030 8 2 no 0.167 0 0
1 2 GLU QG 88 no 100.0 99.1 0.622 0.627 0.006 4 2 no 0.089 0 0
1 4 ASP QB 78 no 100.0 98.7 0.087 0.088 0.001 6 0 no 0.117 0 0
1 5 VAL QG 70 no 100.0 98.6 1.385 1.405 0.020 7 0 no 0.151 0 0
1 7 MET QB 60 no 100.0 93.0 0.085 0.092 0.006 9 5 no 0.177 0 0
1 7 MET QG 59 no 100.0 97.3 0.079 0.081 0.002 9 5 no 0.079 0 0
1 10 SER QB 77 no 45.0 84.1 0.008 0.009 0.001 6 0 no 0.095 0 0
1 11 ASP QB 55 no 95.0 86.7 0.289 0.333 0.044 9 0 no 0.210 0 0
1 12 LEU QB 13 no 100.0 100.0 2.458 2.459 0.001 18 5 no 0.048 0 0
1 12 LEU QD 5 no 100.0 97.9 27.614 28.196 0.583 25 8 no 0.180 0 0
1 13 VAL QG 2 no 100.0 99.6 16.162 16.231 0.070 37 10 no 0.199 0 0
1 14 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 15 CYS QB 37 no 80.0 98.1 0.138 0.141 0.003 12 4 no 0.166 0 0
1 17 TYR QB 9 yes 100.0 40.4 0.127 0.313 0.187 19 0 no 0.411 0 0
1 18 ARG QB 42 no 80.0 98.1 0.301 0.307 0.006 11 1 no 0.140 0 0
1 19 SER QB 45 no 70.0 89.6 0.068 0.076 0.008 11 3 no 0.226 0 0
1 20 LEU QD 36 no 100.0 100.0 12.263 12.267 0.004 12 4 no 0.128 0 0
1 23 PRO QB 52 no 100.0 99.8 0.188 0.188 0.000 10 5 no 0.040 0 0
1 23 PRO QD 79 no 100.0 100.0 0.114 0.114 0.000 6 3 no 0.000 0 0
1 23 PRO QG 22 no 100.0 97.9 1.061 1.084 0.022 14 4 no 0.187 0 0
1 24 ASP QB 76 no 50.0 96.6 0.041 0.043 0.001 6 0 no 0.108 0 0
1 25 LEU QB 75 no 100.0 99.9 0.776 0.777 0.001 6 0 no 0.050 0 0
1 25 LEU QD 21 no 100.0 98.6 4.564 4.629 0.064 14 2 no 0.274 0 0
1 27 LEU QB 97 no 100.0 90.1 0.366 0.406 0.040 2 0 no 0.221 0 0
1 27 LEU QD 41 no 100.0 99.8 4.315 4.324 0.008 11 1 no 0.126 0 0
1 29 ASP QB 49 no 60.0 94.0 0.016 0.017 0.001 10 0 no 0.107 0 0
1 30 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 30 LEU QD 17 no 100.0 99.3 7.599 7.652 0.053 16 8 no 0.269 0 0
1 31 LEU QB 44 no 15.0 100.0 0.009 0.009 0.000 11 3 no 0.002 0 0
1 31 LEU QD 58 no 100.0 98.8 6.506 6.583 0.076 9 4 no 0.269 0 0
1 32 ASP QB 64 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 33 ILE QG 63 no 100.0 100.0 0.006 0.006 0.000 8 0 no 0.143 0 0
1 34 VAL QG 43 no 100.0 99.9 3.021 3.024 0.004 11 2 no 0.127 0 0
1 35 GLU QB 62 no 90.0 99.8 0.378 0.378 0.001 8 0 no 0.058 0 0
1 35 GLU QG 86 no 10.0 94.0 0.013 0.014 0.001 4 0 no 0.089 0 0
1 38 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 GLN QE 71 no 100.0 98.5 2.823 2.865 0.042 7 1 no 0.222 0 0
1 40 HIS QB 34 no 100.0 98.4 0.616 0.626 0.010 12 0 no 0.141 0 0
1 43 ARG QB 93 no 100.0 99.8 4.828 4.837 0.008 3 0 no 0.135 0 0
1 45 GLN QB 35 no 100.0 5.3 0.002 0.030 0.029 12 4 no 0.200 0 0
1 45 GLN QE 57 no 100.0 88.7 0.090 0.102 0.011 9 4 no 0.148 0 0
1 46 LEU QD 10 no 100.0 32.7 0.800 2.448 1.648 19 3 no 0.086 0 0
1 50 LEU QD 92 no 85.0 99.9 2.177 2.179 0.002 3 0 no 0.132 0 0
1 52 TYR QB 39 no 95.0 99.2 0.380 0.383 0.003 11 0 no 0.095 0 0
1 54 GLN QB 28 no 60.0 93.3 0.079 0.085 0.006 13 4 no 0.202 0 0
1 54 GLN QE 80 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.080 0 0
1 55 GLY QA 68 no 60.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 56 VAL QG 85 no 25.0 100.0 0.027 0.027 0.000 4 0 no 0.000 0 0
1 61 LEU QB 31 no 100.0 100.0 0.003 0.003 0.000 13 6 no 0.121 0 0
1 61 LEU QD 20 no 100.0 100.0 5.324 5.325 0.001 15 5 no 0.074 0 0
1 62 GLU QB 56 no 95.0 98.2 0.051 0.052 0.001 9 1 no 0.053 0 0
1 63 GLY QA 16 yes 100.0 99.5 4.713 4.737 0.024 16 7 no 0.223 0 0
1 64 HIS QB 48 no 100.0 98.2 3.903 3.977 0.073 10 0 no 0.291 0 0
1 65 PRO QB 32 no 100.0 100.0 1.147 1.147 0.000 13 8 no 0.033 0 0
1 65 PRO QD 29 no 90.0 100.0 0.001 0.001 0.000 13 5 no 0.000 0 0
1 68 VAL QG 3 no 100.0 97.5 28.967 29.708 0.741 37 12 no 0.275 0 0
1 70 GLU QB 61 no 100.0 100.0 0.195 0.195 0.000 8 0 no 0.039 0 0
1 70 GLU QG 84 no 50.0 100.0 0.165 0.166 0.000 4 0 no 0.026 0 0
1 71 VAL QG 27 no 100.0 99.9 7.430 7.438 0.009 13 2 no 0.135 0 0
1 72 MET QB 8 no 100.0 98.6 3.933 3.989 0.056 20 7 no 0.226 0 0
1 72 MET QG 25 no 100.0 88.7 0.201 0.227 0.026 14 6 no 0.213 0 0
1 74 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ILE QG 40 no 30.0 82.8 0.015 0.018 0.003 11 1 no 0.017 0 0
1 76 GLN QB 81 no 100.0 100.0 0.687 0.687 0.000 5 2 no 0.000 0 0
1 76 GLN QE 6 no 100.0 72.1 0.111 0.153 0.043 22 10 no 0.350 0 0
1 76 GLN QG 4 no 100.0 95.6 2.337 2.444 0.108 26 12 no 0.213 0 0
1 77 ARG QB 54 no 100.0 99.6 1.014 1.018 0.004 9 0 no 0.112 0 0
1 78 ASP QB 38 no 70.0 90.8 0.561 0.618 0.057 11 0 no 0.276 0 0
1 79 ARG QB 67 no 10.0 100.0 0.001 0.001 0.000 7 0 no 0.000 0 0
1 81 HIS QB 18 no 100.0 99.8 1.216 1.219 0.003 15 0 no 0.139 0 0
1 82 SER QB 19 no 100.0 97.4 4.855 4.986 0.131 15 3 no 0.328 0 0
1 83 ASN QB 14 no 100.0 99.9 2.527 2.529 0.002 18 9 no 0.085 0 0
1 83 ASN QD 24 no 90.0 98.4 0.160 0.162 0.003 14 6 no 0.128 0 0
1 84 VAL QG 1 no 100.0 96.6 15.842 16.393 0.550 43 13 yes 0.677 0 20
1 85 GLU QB 30 no 70.0 98.8 0.241 0.244 0.003 13 6 no 0.119 0 0
1 85 GLU QG 26 no 60.0 93.4 0.521 0.558 0.037 14 7 no 0.283 0 0
1 86 ILE QG 12 no 100.0 98.8 0.281 0.284 0.003 18 4 no 0.072 0 0
1 87 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 89 GLU QB 51 no 100.0 98.9 1.032 1.044 0.012 10 4 no 0.120 0 0
1 89 GLU QG 23 no 100.0 99.4 1.048 1.054 0.007 14 5 no 0.079 0 0
1 90 GLU QB 47 no 100.0 100.0 1.323 1.323 0.000 10 0 no 0.039 0 0
1 92 ILE QG 11 no 95.0 43.0 0.542 1.259 0.717 19 4 no 0.074 0 0
1 94 LYS QB 7 no 100.0 83.5 0.498 0.597 0.098 20 6 no 0.340 0 0
1 94 LYS QG 15 no 100.0 76.7 0.507 0.661 0.154 16 5 no 0.337 0 0
1 96 ARG QB 50 no 75.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 96 ARG QG 46 no 100.0 99.4 1.623 1.633 0.010 11 4 no 0.170 0 0
1 97 PHE QB 33 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.016 0 0
1 99 GLY QA 74 yes 100.0 100.0 0.110 0.110 0.000 6 0 no 0.000 0 0
1 100 TRP QB 53 no 100.0 100.0 0.030 0.030 0.000 9 0 no 0.212 0 0
1 101 HIS QB 95 no 100.0 99.5 2.452 2.465 0.013 2 0 no 0.217 0 0
1 107 SER QB 103 no 50.0 99.7 0.342 0.343 0.001 1 1 no 0.069 0 0
1 108 GLU QG 94 no 80.0 99.9 0.896 0.897 0.001 3 1 no 0.069 0 0
1 110 ASP QB 73 no 85.0 99.2 0.121 0.122 0.001 6 0 no 0.076 0 0
1 114 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QB 100 no 95.0 99.7 1.693 1.698 0.005 1 0 no 0.099 0 0
1 116 LEU QD 99 no 100.0 99.9 3.170 3.172 0.002 1 0 no 0.170 0 0
1 118 GLU QB 90 no 25.0 61.9 0.004 0.007 0.003 3 0 no 0.235 0 0
1 120 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 120 ARG QG 98 no 100.0 99.9 0.644 0.645 0.001 1 0 no 0.070 0 0
1 121 GLN QB 82 no 50.0 95.3 0.063 0.067 0.003 4 0 no 0.167 0 0
stop_
save_
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