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 |
|
|
601868 |
2mzj   |
19098 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 98
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 24.5
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 12.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.782
_Stereo_assign_list.Total_e_high_states 155.784
_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 ASN QD 65 no 95.0 99.9 0.926 0.927 0.000 7 1 no 0.073 0 0
1 5 ILE QG 50 no 100.0 98.5 0.465 0.472 0.007 8 0 no 0.088 0 0
1 6 VAL QG 13 no 100.0 99.7 6.996 7.018 0.022 15 3 no 0.017 0 0
1 7 PHE QB 25 yes 90.0 70.5 0.697 0.988 0.292 12 6 no 0.074 0 0
1 8 VAL QG 4 yes 100.0 99.9 4.531 4.533 0.002 21 6 no 0.112 0 0
1 9 GLY QA 16 no 60.0 31.3 0.415 1.327 0.912 14 1 yes 1.527 11 26
1 10 SER QB 23 yes 100.0 99.6 2.418 2.427 0.009 12 2 no 0.073 0 0
1 11 LEU QB 18 yes 100.0 100.0 4.018 4.018 0.000 14 9 no 0.058 0 0
1 11 LEU QD 2 no 100.0 99.2 7.902 7.968 0.066 25 13 no 0.175 0 0
1 12 PRO QB 64 no 100.0 99.5 1.181 1.187 0.006 7 1 no 0.081 0 0
1 12 PRO QD 5 no 100.0 78.6 2.107 2.681 0.574 21 10 no 0.061 0 0
1 12 PRO QG 63 yes 100.0 96.1 0.698 0.726 0.028 7 1 no 0.431 0 0
1 13 ARG QB 92 no 70.0 63.9 0.017 0.026 0.009 2 0 no 0.222 0 0
1 14 ASP QB 69 no 70.0 19.0 0.002 0.009 0.007 6 0 no 0.114 0 0
1 15 ILE QG 12 no 100.0 99.7 7.602 7.624 0.022 15 3 no 0.105 0 0
1 18 VAL QG 37 no 35.0 0.4 0.015 3.558 3.543 10 1 yes 2.301 21 27
1 19 GLU QB 60 yes 100.0 98.9 0.192 0.195 0.002 7 0 no 0.069 0 0
1 20 LEU QB 47 no 70.0 83.9 0.676 0.806 0.130 9 2 no 0.650 0 6
1 20 LEU QD 9 no 70.0 57.8 5.875 10.164 4.289 17 7 yes 1.808 12 22
1 21 GLN QE 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ASN QD 62 no 100.0 80.3 2.764 3.441 0.677 7 1 no 0.073 0 0
1 23 HIS QB 22 yes 100.0 96.6 1.949 2.018 0.069 12 2 no 0.063 0 0
1 24 PHE QB 21 no 100.0 99.9 0.454 0.455 0.001 13 7 no 0.058 0 0
1 25 LYS QB 59 no 85.0 80.5 0.039 0.049 0.009 7 0 no 0.304 0 0
1 25 LYS QG 88 no 45.0 53.6 0.108 0.201 0.093 3 0 no 0.669 0 2
1 26 ASN QB 83 no 65.0 84.6 0.004 0.005 0.001 4 0 no 0.072 0 0
1 26 ASN QD 96 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.040 0 0
1 27 SER QB 7 no 85.0 74.4 0.021 0.028 0.007 17 1 no 0.409 0 0
1 28 SER QB 87 no 60.0 31.2 0.122 0.389 0.268 3 0 yes 1.193 2 7
1 29 PRO QB 14 no 100.0 98.3 0.097 0.098 0.002 15 4 no 0.434 0 0
1 29 PRO QD 41 no 100.0 99.9 1.992 1.994 0.003 10 2 no 0.068 0 0
1 29 PRO QG 94 yes 100.0 100.0 0.259 0.259 0.000 2 2 no 0.000 0 0
1 30 ASP QB 26 no 70.0 71.8 0.034 0.047 0.013 11 0 no 0.248 0 0
1 31 GLN QB 84 no 100.0 99.7 0.199 0.200 0.001 4 1 no 0.084 0 0
1 31 GLN QE 98 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.084 0 0
1 31 GLN QG 91 no 90.0 87.4 0.024 0.027 0.003 2 0 no 0.352 0 0
1 32 ILE QG 82 no 85.0 61.5 0.120 0.195 0.075 4 0 no 0.830 0 2
1 33 ARG QB 35 no 60.0 81.1 0.036 0.045 0.008 11 5 no 0.197 0 0
1 33 ARG QD 89 no 85.0 75.8 0.004 0.006 0.001 3 1 no 0.197 0 0
1 33 ARG QG 76 no 55.0 42.9 0.201 0.468 0.267 5 0 yes 1.104 1 6
1 34 LEU QB 44 no 100.0 11.6 0.111 0.957 0.846 10 5 no 0.057 0 0
1 34 LEU QD 17 yes 100.0 99.8 5.867 5.877 0.009 14 4 no 0.084 0 0
1 35 ARG QB 71 no 95.0 99.7 0.225 0.225 0.001 6 1 no 0.067 0 0
1 35 ARG QG 86 no 5.0 13.2 0.000 0.000 0.000 3 0 no 0.051 0 0
1 37 ASP QB 55 yes 95.0 78.6 0.561 0.714 0.153 8 2 yes 1.312 1 2
1 38 LYS QB 31 no 100.0 96.7 0.096 0.100 0.003 11 2 no 0.068 0 0
1 38 LYS QG 74 no 65.0 67.6 0.345 0.510 0.165 6 2 yes 0.761 0 14
1 39 GLY QA 43 no 90.0 67.6 0.016 0.024 0.008 10 5 no 0.175 0 0
1 40 ILE QG 34 no 15.0 58.3 0.117 0.200 0.083 11 4 no 0.610 0 1
1 42 PHE QB 20 no 100.0 99.7 2.279 2.286 0.007 13 4 no 0.162 0 0
1 43 LEU QB 8 yes 100.0 96.5 7.138 7.399 0.261 17 4 no 0.059 0 0
1 43 LEU QD 1 no 100.0 91.7 4.765 5.198 0.432 35 14 no 0.476 0 0
1 45 PHE QB 48 no 85.0 95.5 0.029 0.030 0.001 9 3 no 0.306 0 0
1 46 ASP QB 81 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 48 ASP QB 52 no 100.0 98.9 0.027 0.027 0.000 8 1 no 0.061 0 0
1 49 LYS QB 58 no 80.0 98.6 0.149 0.152 0.002 7 0 no 0.126 0 0
1 49 LYS QG 57 no 60.0 53.0 0.125 0.236 0.111 7 0 no 0.594 0 1
1 53 GLY QA 80 no 60.0 69.9 0.006 0.008 0.002 4 0 no 0.204 0 0
1 54 ILE QG 15 no 100.0 90.5 0.294 0.325 0.031 15 5 no 0.306 0 0
1 55 GLN QE 30 no 50.0 19.8 0.366 1.845 1.479 11 2 yes 2.661 15 17
1 56 ARG QB 90 no 100.0 100.0 1.721 1.721 0.000 2 0 no 0.000 0 0
1 56 ARG QD 79 no 45.0 90.4 0.084 0.093 0.009 4 0 no 0.317 0 0
1 56 ARG QG 77 no 55.0 70.0 1.904 2.722 0.817 5 1 no 0.854 0 1
1 57 ARG QB 29 no 100.0 99.9 1.801 1.802 0.002 11 2 no 0.068 0 0
1 57 ARG QD 51 no 40.0 58.9 0.006 0.011 0.004 8 1 no 0.141 0 0
1 58 MET QB 56 yes 100.0 99.7 0.546 0.547 0.002 7 0 no 0.078 0 0
1 58 MET QG 42 no 100.0 99.9 3.090 3.093 0.003 10 3 no 0.074 0 0
1 59 ASP QB 11 yes 100.0 99.5 2.479 2.492 0.013 15 1 no 0.208 0 0
1 60 ILE QG 75 no 75.0 87.2 0.002 0.002 0.000 5 0 no 0.048 0 0
1 62 LEU QB 54 yes 100.0 99.5 0.425 0.427 0.002 8 2 no 0.065 0 0
1 62 LEU QD 53 no 100.0 100.0 5.219 5.219 0.000 8 2 no 0.000 0 0
1 63 LEU QB 33 yes 100.0 99.6 0.889 0.892 0.004 11 4 no 0.064 0 0
1 63 LEU QD 67 no 100.0 100.0 2.089 2.089 0.000 7 2 no 0.000 0 0
1 64 GLN QB 27 yes 100.0 99.8 0.566 0.567 0.001 11 1 no 0.063 0 0
1 64 GLN QE 66 no 70.0 99.9 0.804 0.805 0.001 7 2 no 0.069 0 0
1 64 GLN QG 36 yes 100.0 99.9 0.755 0.756 0.001 10 0 no 0.074 0 0
1 65 HIS QB 19 yes 100.0 98.8 0.701 0.709 0.008 13 1 no 0.079 0 0
1 66 GLY QA 40 no 100.0 99.8 2.930 2.936 0.007 10 2 no 0.087 0 0
1 68 LEU QB 39 yes 100.0 99.9 3.435 3.439 0.005 10 2 no 0.083 0 0
1 68 LEU QD 6 yes 100.0 98.8 2.058 2.083 0.025 18 2 no 0.120 0 0
1 69 LEU QB 61 yes 80.0 99.8 0.224 0.224 0.000 7 1 no 0.063 0 0
1 69 LEU QD 10 no 50.0 46.7 2.112 4.523 2.411 16 3 yes 1.534 12 32
1 70 LYS QB 70 no 35.0 14.1 0.011 0.078 0.067 6 1 no 0.440 0 0
1 71 GLU QB 95 no 95.0 99.6 0.022 0.022 0.000 1 0 no 0.165 0 0
1 71 GLU QG 85 no 10.0 49.3 0.003 0.006 0.003 3 0 no 0.238 0 0
1 72 LYS QB 28 no 100.0 99.8 0.345 0.346 0.001 11 2 no 0.054 0 0
1 72 LYS QG 46 yes 95.0 99.6 0.292 0.293 0.001 9 2 no 0.071 0 0
1 73 LYS QB 73 no 100.0 97.6 0.168 0.172 0.004 6 2 no 0.075 0 0
1 74 ILE QG 49 no 95.0 86.8 0.016 0.019 0.002 8 0 no 0.322 0 0
1 75 ASN QB 45 yes 100.0 99.3 1.033 1.040 0.007 9 0 no 0.081 0 0
1 75 ASN QD 78 no 100.0 98.7 0.716 0.726 0.010 5 5 no 0.098 0 0
1 76 VAL QG 3 no 100.0 98.6 7.672 7.779 0.107 21 5 no 0.000 0 0
1 77 GLU QB 68 no 85.0 95.6 1.097 1.148 0.051 7 3 no 0.086 0 0
1 77 GLU QG 24 no 80.0 70.4 0.558 0.792 0.234 12 5 yes 1.418 3 3
1 78 LEU QB 72 no 95.0 88.2 0.028 0.032 0.004 6 2 no 0.052 0 0
1 78 LEU QD 32 yes 95.0 87.0 2.524 2.901 0.377 11 4 yes 1.728 2 4
1 80 VAL QG 38 no 65.0 84.5 5.999 7.101 1.101 10 2 yes 2.092 51 59
1 81 GLY QA 93 no 50.0 0.2 0.006 3.489 3.483 2 2 no 0.095 0 0
stop_
save_
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