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 |
|
|
390110 |
1o7c   |
6392 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1o7c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 21.1
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 11.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.110
_Stereo_assign_list.Total_e_high_states 144.058
_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 GLY QA 58 no 40.0 56.3 0.249 0.442 0.193 6 1 no 0.622 0 4
1 2 VAL QG 2 no 85.0 79.2 8.790 11.102 2.312 22 1 yes 2.531 15 21
1 3 TYR QB 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 4 HIS QB 33 no 90.0 99.3 0.160 0.161 0.001 8 2 no 0.000 0 0
1 5 ARG QD 87 yes 85.0 87.0 0.292 0.335 0.043 4 0 no 0.812 0 1
1 6 GLU QB 72 no 40.0 16.2 0.018 0.110 0.092 5 0 no 0.561 0 6
1 6 GLU QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 9 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLY QA 71 no 90.0 83.0 0.030 0.036 0.006 5 0 no 0.252 0 0
1 11 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 11 LYS QG 31 no 55.0 91.8 0.248 0.271 0.022 8 0 no 0.907 0 9
1 12 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.037 0 0
1 13 LYS QB 69 no 100.0 100.0 0.078 0.078 0.000 5 0 no 0.393 0 0
1 13 LYS QD 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 LEU QB 18 no 40.0 96.9 0.156 0.161 0.005 9 0 no 0.162 0 0
1 14 LEU QD 4 yes 90.0 93.9 16.828 17.919 1.091 14 1 yes 1.528 12 14
1 16 TYR QB 55 yes 100.0 100.0 1.582 1.582 0.000 6 0 no 0.006 0 0
1 18 GLU QB 32 no 100.0 93.2 1.896 2.034 0.138 8 1 no 0.085 0 0
1 18 GLU QG 68 yes 100.0 100.0 0.584 0.584 0.000 5 0 no 0.024 0 0
1 20 LYS QB 67 no 45.0 49.0 0.042 0.085 0.043 5 0 no 0.615 0 2
1 20 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 17 yes 100.0 100.0 4.265 4.265 0.000 9 0 no 0.027 0 0
1 23 CYS QB 9 yes 100.0 99.5 0.600 0.603 0.003 11 0 no 0.074 0 0
1 24 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 25 PHE QB 12 no 100.0 99.9 0.195 0.195 0.000 10 0 no 0.027 0 0
1 26 GLU QB 54 yes 100.0 100.0 0.267 0.267 0.000 6 0 no 0.024 0 0
1 26 GLU QG 16 yes 100.0 99.6 0.679 0.681 0.003 9 0 no 0.043 0 0
1 27 GLY QA 96 no 100.0 27.4 0.001 0.003 0.002 3 0 no 0.072 0 0
1 28 GLY QA 73 no 5.0 90.1 0.012 0.013 0.001 5 1 no 0.112 0 0
1 29 HIS QB 53 no 90.0 65.3 0.088 0.134 0.047 6 0 no 0.420 0 0
1 30 LEU QB 85 no 60.0 50.5 0.281 0.556 0.275 4 0 yes 0.977 0 12
1 30 LEU QD 15 no 60.0 11.3 0.612 5.400 4.788 9 0 yes 1.675 60 67
1 33 TYR QB 41 yes 100.0 99.7 1.070 1.073 0.004 7 0 no 0.073 0 0
1 34 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 34 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 GLN QB 40 no 100.0 0.0 0.000 0.005 0.005 7 0 no 0.074 0 0
1 35 GLN QE 90 no 100.0 100.0 0.678 0.678 0.000 4 2 no 0.014 0 0
1 35 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.028 0 0
1 36 LEU QB 52 no 100.0 100.0 0.178 0.178 0.000 6 0 no 0.000 0 0
1 36 LEU QD 8 no 65.0 74.3 0.634 0.854 0.220 12 0 yes 1.424 7 17
1 37 GLU QB 66 no 95.0 93.9 1.043 1.111 0.067 5 0 no 0.871 0 2
1 37 GLU QG 65 no 60.0 27.3 0.197 0.721 0.524 5 0 yes 1.213 12 12
1 40 ARG QB 29 no 100.0 99.6 2.139 2.148 0.009 8 0 no 0.084 0 0
1 40 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.008 0 0
1 41 LYS QG 84 no 100.0 99.3 0.261 0.263 0.002 4 0 no 0.133 0 0
1 42 ILE QG 28 no 100.0 97.6 0.188 0.193 0.005 8 0 no 0.079 0 0
1 43 GLY QA 42 yes 100.0 92.6 2.606 2.815 0.209 7 2 no 0.660 0 6
1 44 PHE QB 7 no 100.0 99.4 0.533 0.536 0.003 12 0 no 0.128 0 0
1 45 HIS QB 20 yes 100.0 88.2 2.474 2.806 0.332 9 1 yes 0.888 0 10
1 46 VAL QG 1 yes 85.0 82.3 2.808 3.412 0.604 23 2 yes 1.160 3 14
1 47 CYS QB 83 no 50.0 61.3 0.011 0.018 0.007 4 0 no 0.350 0 0
1 50 GLY QA 27 no 100.0 100.0 1.399 1.399 0.000 8 0 no 0.017 0 0
1 51 TRP QB 11 yes 100.0 100.0 4.829 4.829 0.000 10 0 no 0.023 0 0
1 52 MET QB 39 no 100.0 100.0 1.090 1.090 0.000 7 0 no 0.029 0 0
1 52 MET QG 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 54 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 55 GLY QA 38 yes 100.0 100.0 3.349 3.349 0.000 7 0 no 0.021 0 0
1 56 ARG QD 94 no 80.0 91.4 0.067 0.074 0.006 3 0 no 0.760 0 2
1 57 VAL QG 3 no 100.0 100.0 16.564 16.567 0.002 20 0 no 0.069 0 0
1 58 GLY QA 25 no 100.0 87.3 0.000 0.000 0.000 8 0 no 0.085 0 0
1 59 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 60 PRO QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 VAL QG 59 no 70.0 90.5 1.147 1.268 0.121 6 3 yes 1.624 8 26
1 63 LYS QB 64 no 70.0 36.4 0.015 0.041 0.026 5 0 no 0.316 0 0
1 64 PRO QG 108 no 45.0 100.0 0.268 0.268 0.000 1 0 no 0.004 0 0
1 65 GLY QA 107 no 60.0 60.9 0.165 0.271 0.106 2 2 no 0.651 0 4
1 66 PRO QB 100 no 100.0 100.0 0.040 0.040 0.000 2 0 no 0.633 0 1
1 66 PRO QD 22 no 100.0 91.6 1.172 1.281 0.108 9 5 no 0.651 0 4
1 66 PRO QG 89 no 100.0 99.9 0.069 0.069 0.000 4 2 no 0.020 0 0
1 67 ASN QB 44 no 100.0 0.0 0.000 0.002 0.002 7 4 no 0.195 0 0
1 67 ASN QD 60 no 15.0 99.4 0.301 0.303 0.002 6 5 no 0.136 0 0
1 68 CYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.096 0 0
1 69 GLY QA 93 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 PHE QB 81 no 95.0 100.0 0.201 0.201 0.000 4 0 no 0.018 0 0
1 71 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QG 37 yes 100.0 100.0 0.368 0.368 0.000 7 0 no 0.023 0 0
1 74 GLY QA 79 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 75 ILE QG 50 no 45.0 40.1 0.230 0.573 0.343 6 0 yes 0.943 0 11
1 76 ILE QG 78 no 80.0 90.0 0.144 0.160 0.016 4 0 no 0.379 0 0
1 77 ASP QB 63 no 65.0 1.7 0.003 0.174 0.171 5 0 no 0.614 0 9
1 78 TYR QB 98 no 100.0 100.0 0.024 0.024 0.000 2 0 no 0.249 0 0
1 78 TYR QE 36 no 100.0 100.0 35.474 35.474 0.000 7 0 no 0.031 0 0
1 79 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 80 ILE QG 24 yes 100.0 99.4 0.303 0.305 0.002 8 0 no 0.109 0 0
1 81 ARG QG 92 no 60.0 80.8 0.063 0.078 0.015 3 0 no 0.547 0 1
1 82 LEU QB 49 no 75.0 72.1 0.032 0.045 0.013 6 0 no 0.278 0 0
1 82 LEU QD 76 no 80.0 99.9 0.498 0.499 0.000 4 0 no 0.080 0 0
1 83 ASN QB 13 yes 95.0 83.1 0.301 0.363 0.061 10 4 no 0.980 0 2
1 83 ASN QD 43 no 85.0 56.6 0.365 0.644 0.280 7 4 yes 1.290 3 5
1 84 ARG QB 35 no 100.0 28.0 0.001 0.004 0.003 7 0 no 0.140 0 0
1 84 ARG QD 62 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 84 ARG QG 61 no 70.0 84.9 0.773 0.911 0.138 5 0 yes 1.250 14 14
1 86 GLU QB 14 yes 100.0 100.0 0.973 0.973 0.000 9 0 no 0.046 0 0
1 86 GLU QG 48 no 45.0 61.9 0.007 0.011 0.004 6 0 no 0.201 0 0
1 87 ARG QB 10 no 60.0 35.6 0.122 0.342 0.220 10 0 no 0.723 0 8
1 87 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QG 75 no 55.0 63.4 0.228 0.360 0.132 4 0 no 0.615 0 5
1 88 TRP QB 6 yes 100.0 100.0 2.176 2.176 0.000 12 0 no 0.017 0 0
1 89 ASP QB 23 no 100.0 99.3 0.038 0.038 0.000 8 0 no 0.320 0 0
1 91 TYR QB 34 no 100.0 0.0 0.000 0.004 0.004 7 0 no 0.081 0 0
1 92 CYS QB 47 yes 100.0 99.7 0.358 0.359 0.001 6 0 no 0.098 0 0
1 93 TYR QB 5 yes 100.0 99.4 0.626 0.630 0.004 12 0 no 0.117 0 0
1 94 ASN QD 19 yes 100.0 100.0 1.470 1.470 0.000 9 1 no 0.051 0 0
1 95 PRO QB 74 yes 100.0 99.9 2.567 2.569 0.001 5 2 no 0.086 0 0
1 95 PRO QD 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 95 PRO QG 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 HIS QB 45 no 55.0 61.5 0.352 0.573 0.220 6 0 yes 1.117 4 11
1 98 LYS QB 91 no 65.0 2.0 0.001 0.046 0.045 3 0 no 0.653 0 2
stop_
save_
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