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 |
|
|
569152 |
2mcy   |
19458 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mcy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_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 4.480
_Stereo_assign_list.Total_e_high_states 49.460
_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 5 LYS QB 87 no 100.0 0.0 0.000 0.021 0.021 4 4 no 0.425 0 0
1 5 LYS QD 49 no 0.0 0.0 0.000 0.085 0.085 8 4 no 0.634 0 1
1 5 LYS QE 34 no 5.0 0.0 0.000 0.169 0.169 10 4 no 0.513 0 1
1 5 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 17 no 95.0 0.0 0.000 0.086 0.086 14 8 no 0.412 0 0
1 8 ARG QB 45 no 100.0 0.0 0.000 0.036 0.036 8 0 no 0.310 0 0
1 8 ARG QD 82 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.387 0 0
1 8 ARG QG 81 no 0.0 0.0 0.000 0.041 0.041 4 0 no 0.513 0 1
1 9 ASN QB 80 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.488 0 0
1 10 PRO QD 6 no 100.0 96.0 1.526 1.590 0.063 16 0 no 0.479 0 0
1 10 PRO QG 44 no 100.0 0.0 0.000 0.041 0.041 8 0 no 0.617 0 1
1 11 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 13 PRO QD 43 no 100.0 0.0 0.000 0.123 0.123 8 0 no 0.718 0 4
1 13 PRO QG 79 no 0.0 0.0 0.000 0.008 0.008 4 0 no 0.254 0 0
1 14 VAL QG 115 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.211 0 0
1 20 VAL QG 42 no 0.0 0.0 0.000 0.014 0.014 8 0 no 0.440 0 0
1 21 ILE QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QD 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 22 LYS QE 78 no 100.0 0.0 0.000 0.040 0.040 4 0 no 0.716 0 1
1 24 ILE QG 68 no 100.0 0.0 0.000 0.007 0.007 6 4 no 0.226 0 0
1 25 GLN QB 31 no 100.0 85.0 0.930 1.093 0.164 10 0 no 0.661 0 6
1 25 GLN QG 33 no 100.0 0.0 0.000 0.048 0.048 10 4 no 0.412 0 0
1 26 PHE QB 67 no 100.0 0.0 0.000 0.012 0.012 6 4 no 0.337 0 0
1 27 GLY QA 88 no 100.0 99.8 1.041 1.043 0.002 3 0 no 0.147 0 0
1 28 SER QB 41 no 100.0 86.5 2.105 2.434 0.328 8 0 no 0.708 0 8
1 29 GLN QB 40 no 100.0 0.0 0.000 0.022 0.022 8 0 no 0.187 0 0
1 29 GLN QG 39 no 100.0 0.0 0.000 0.071 0.071 8 0 no 0.905 0 2
1 31 LYS QB 113 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.244 0 0
1 31 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 LYS QE 75 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.388 0 0
1 37 GLY QA 46 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.234 0 0
1 38 TYR QB 10 no 100.0 99.5 1.085 1.091 0.005 14 0 no 0.131 0 0
1 39 ARG QB 15 no 100.0 99.1 1.392 1.405 0.013 14 4 no 0.186 0 0
1 39 ARG QD 3 no 80.0 80.6 1.495 1.855 0.359 23 5 no 0.781 0 8
1 40 LEU QB 20 no 100.0 92.9 2.325 2.502 0.177 13 5 no 0.781 0 6
1 40 LEU QD 2 no 100.0 0.0 0.000 0.054 0.054 26 12 no 0.510 0 1
1 41 ILE QG 23 no 100.0 95.6 0.408 0.426 0.019 12 3 no 0.309 0 0
1 43 SER QB 30 no 100.0 94.8 2.441 2.575 0.134 10 0 no 0.494 0 0
1 44 SER QB 66 no 100.0 0.0 0.000 0.054 0.054 6 4 no 0.510 0 1
1 45 SER QB 74 no 100.0 0.0 0.000 0.080 0.080 4 0 no 0.735 0 2
1 49 ILE QG 61 no 100.0 0.0 0.000 0.030 0.030 6 0 no 0.258 0 0
1 50 ILE QG 111 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.186 0 0
1 51 SER QB 60 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.413 0 0
1 55 VAL QG 1 no 90.0 0.0 0.000 0.139 0.139 28 16 no 0.634 0 1
1 57 TRP QB 38 no 100.0 97.5 0.757 0.776 0.019 8 0 no 0.307 0 0
1 62 PRO QB 26 no 100.0 85.6 0.771 0.900 0.130 11 2 no 0.500 0 0
1 62 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 62 PRO QG 58 no 100.0 95.3 0.867 0.910 0.043 6 0 no 0.530 0 1
1 64 CYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 ASP QB 19 no 100.0 99.7 2.695 2.703 0.008 13 3 no 0.179 0 0
1 66 ARG QB 57 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.328 0 0
1 66 ARG QG 110 no 100.0 0.0 0.000 0.042 0.042 2 0 no 0.635 0 1
1 67 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 68 PRO QB 109 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.163 0 0
1 68 PRO QD 86 no 100.0 0.0 0.000 0.025 0.025 4 2 no 0.414 0 0
1 69 CYS QB 72 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.360 0 0
1 70 GLY QA 108 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 71 LEU QB 48 no 90.0 97.6 0.457 0.468 0.011 8 4 no 0.225 0 0
1 71 LEU QD 5 no 5.0 0.0 0.000 0.100 0.100 18 12 no 0.519 0 1
1 72 PRO QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 72 PRO QD 32 no 100.0 0.0 0.000 0.035 0.035 10 4 no 0.403 0 0
1 72 PRO QG 54 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.133 0 0
1 73 PRO QB 53 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.222 0 0
1 75 ILE QG 11 no 100.0 98.7 1.102 1.116 0.014 14 3 no 0.234 0 0
1 77 ASN QB 85 no 100.0 0.0 0.000 0.011 0.011 4 2 no 0.211 0 0
1 77 ASN QD 107 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.396 0 0
1 79 ASP QB 71 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.170 0 0
1 80 PHE QB 29 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.307 0 0
1 81 ILE QG 47 no 100.0 0.0 0.000 0.074 0.074 8 4 no 0.644 0 2
1 82 SER QB 24 no 100.0 98.6 3.117 3.160 0.043 11 0 no 0.500 0 1
1 85 ARG QD 106 no 0.0 0.0 0.000 0.052 0.052 2 0 no 0.304 0 0
1 85 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 86 GLU QB 50 no 85.0 73.4 0.259 0.353 0.094 7 4 no 0.678 0 1
1 87 ASN QB 104 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.136 0 0
1 87 ASN QD 103 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.356 0 0
1 89 HIS QB 102 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.310 0 0
1 90 TYR QB 4 no 100.0 96.7 0.995 1.029 0.034 19 2 no 0.358 0 0
1 91 GLY QA 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 SER QB 70 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.169 0 0
1 93 VAL QG 14 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.139 0 0
1 96 TYR QB 7 no 100.0 99.1 2.906 2.931 0.026 16 3 no 0.326 0 0
1 97 ARG QD 13 no 5.0 0.0 0.000 0.181 0.181 14 4 no 0.644 0 5
1 97 ARG QG 37 no 100.0 0.0 0.000 0.016 0.016 8 0 no 0.287 0 0
1 98 CYS QB 22 no 100.0 96.8 2.164 2.236 0.072 12 0 no 0.483 0 0
1 99 ASN QB 65 no 100.0 0.0 0.000 0.010 0.010 6 4 no 0.217 0 0
1 99 ASN QD 100 no 100.0 0.0 0.000 0.019 0.019 2 0 no 0.391 0 0
1 100 PRO QB 99 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.335 0 0
1 100 PRO QD 64 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.217 0 0
1 106 LYS QG 28 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.280 0 0
1 107 VAL QG 21 no 0.0 0.0 0.000 0.091 0.091 12 0 no 0.559 0 2
1 108 PHE QB 98 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.126 0 0
1 109 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 110 LEU QD 16 no 5.0 0.0 0.000 0.052 0.052 14 6 no 0.358 0 0
1 112 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 GLU QB 94 no 100.0 0.0 0.000 0.015 0.015 2 0 no 0.500 0 0
1 113 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 PRO QB 12 no 100.0 98.2 4.497 4.580 0.083 14 4 no 0.415 0 0
1 114 PRO QD 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 116 ILE QG 9 no 100.0 97.9 3.374 3.447 0.073 15 0 no 0.501 0 1
1 117 TYR QB 8 no 100.0 98.2 4.591 4.675 0.083 16 4 no 0.580 0 2
1 118 CYS QB 36 no 100.0 0.0 0.000 0.075 0.075 8 0 no 0.582 0 2
1 120 SER QB 35 no 100.0 0.0 0.000 0.036 0.036 8 0 no 0.453 0 0
1 127 ILE QG 69 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.205 0 0
1 128 TRP QB 18 no 100.0 98.8 0.546 0.553 0.006 13 0 no 0.200 0 0
1 129 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 131 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 PRO QB 51 no 95.0 0.0 0.000 0.056 0.056 6 0 no 0.417 0 0
1 133 PRO QD 27 no 70.0 58.5 0.111 0.189 0.078 10 0 no 0.625 0 1
1 134 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 134 GLN QG 25 no 100.0 95.6 1.025 1.071 0.047 11 2 no 0.424 0 0
1 136 ILE QG 84 no 100.0 0.0 0.000 0.007 0.007 4 2 no 0.291 0 0
stop_
save_
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