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 |
|
|
587969 |
2mpe   |
19042 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 3.340
_Stereo_assign_list.Total_e_high_states 105.997
_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 3 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 MET QG 99 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 5 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 SER QB 85 no 93.3 8.4 0.000 0.002 0.002 5 3 no 0.172 0 0
1 7 PRO QB 73 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.166 0 0
1 7 PRO QD 111 no 6.7 28.5 0.001 0.003 0.002 2 1 no 0.172 0 0
1 7 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 8 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 ARG QB 90 yes 100.0 100.0 0.295 0.295 0.000 4 0 no 0.000 0 0
1 12 ARG QB 67 yes 80.0 96.1 0.977 1.017 0.040 7 1 no 0.496 0 0
1 12 ARG QG 134 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.002 0 0
1 13 PHE QB 20 no 100.0 100.0 0.000 0.000 0.000 12 0 no 0.065 0 0
1 14 ASP QB 53 no 100.0 100.0 0.039 0.039 0.000 8 0 no 0.213 0 0
1 16 GLU QB 48 yes 100.0 100.0 0.209 0.209 0.000 9 3 no 0.000 0 0
1 16 GLU QG 76 yes 100.0 95.1 0.620 0.651 0.032 6 3 no 0.341 0 0
1 17 PHE QB 16 yes 100.0 100.0 0.127 0.127 0.000 13 0 no 0.000 0 0
1 19 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QG 82 yes 100.0 100.0 0.988 0.988 0.000 5 1 no 0.014 0 0
1 20 ARG QB 127 no 6.7 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 21 ILE QG 109 yes 100.0 100.0 0.731 0.731 0.000 2 0 no 0.000 0 0
1 25 ILE QG 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 ASP QB 81 yes 100.0 100.0 0.323 0.323 0.000 5 0 no 0.000 0 0
1 28 LEU QB 58 no 86.7 83.7 0.019 0.023 0.004 8 3 no 0.189 0 0
1 28 LEU QD 26 no 40.0 8.3 0.003 0.037 0.034 12 4 no 0.292 0 0
1 29 LEU QB 62 yes 100.0 100.0 0.834 0.834 0.000 7 0 no 0.005 0 0
1 29 LEU QD 94 no 20.0 99.9 0.031 0.031 0.000 4 3 no 0.021 0 0
1 30 ASN QB 50 yes 100.0 100.0 0.105 0.105 0.000 9 5 no 0.000 0 0
1 30 ASN QD 91 no 6.7 100.0 0.010 0.010 0.000 4 2 no 0.000 0 0
1 31 HIS QB 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 32 ARG QB 61 yes 100.0 100.0 0.594 0.594 0.000 7 0 no 0.034 0 0
1 32 ARG QG 70 no 6.7 93.7 0.011 0.012 0.001 7 3 no 0.067 0 0
1 34 HIS QB 66 yes 100.0 100.0 0.164 0.164 0.000 7 1 no 0.000 0 0
1 36 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 VAL QG 42 no 100.0 69.2 0.430 0.622 0.191 9 1 no 0.000 0 0
1 38 VAL QG 12 no 100.0 99.8 0.822 0.823 0.001 15 3 no 0.136 0 0
1 39 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 TYR QB 28 no 100.0 100.0 0.005 0.005 0.000 11 0 no 0.257 0 0
1 41 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 HIS QB 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 44 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 45 HIS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 47 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.102 0 0
1 46 PRO QG 93 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 48 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 GLN QE 46 no 6.7 94.4 0.033 0.035 0.002 9 3 no 0.136 0 0
1 48 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 VAL QG 17 no 100.0 100.0 8.239 8.239 0.000 13 1 no 0.019 0 0
1 50 ARG QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ARG QG 133 yes 100.0 100.0 0.329 0.329 0.000 1 1 no 0.000 0 0
1 51 ILE QG 56 yes 100.0 100.0 0.784 0.784 0.000 8 1 no 0.019 0 0
1 52 VAL QG 15 no 100.0 96.7 12.339 12.762 0.423 14 5 no 0.000 0 0
1 54 PRO QB 75 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 PRO QG 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 55 HIS QB 121 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.009 0 0
1 57 GLU QB 120 yes 93.3 81.0 0.105 0.130 0.025 1 0 no 0.450 0 0
1 60 ARG QB 69 no 53.3 62.2 0.034 0.054 0.020 7 2 no 0.321 0 0
1 60 ARG QG 112 no 53.3 62.3 0.034 0.054 0.020 2 2 no 0.321 0 0
1 61 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 TYR QB 10 no 100.0 100.0 0.069 0.069 0.000 16 0 no 0.425 0 0
1 64 HIS QB 60 yes 100.0 100.0 0.111 0.111 0.000 7 0 no 0.000 0 0
1 66 LEU QB 32 yes 100.0 100.0 0.295 0.295 0.000 10 1 no 0.000 0 0
1 66 LEU QD 68 no 46.7 100.0 0.151 0.151 0.000 7 2 no 0.021 0 0
1 67 ASN QB 38 yes 100.0 100.0 0.208 0.208 0.000 10 4 no 0.000 0 0
1 67 ASN QD 59 no 100.0 100.0 0.237 0.237 0.000 8 6 no 0.000 0 0
1 68 LEU QB 36 yes 100.0 100.0 2.920 2.920 0.000 10 3 no 0.000 0 0
1 68 LEU QD 11 no 100.0 95.7 6.438 6.730 0.292 16 6 no 0.042 0 0
1 70 LEU QB 9 yes 100.0 99.9 1.062 1.063 0.001 17 6 no 0.052 0 0
1 70 LEU QD 3 no 100.0 97.6 9.706 9.947 0.242 23 9 no 0.052 0 0
1 72 TRP QB 29 no 100.0 0.0 0.000 0.000 0.000 11 1 no 0.000 0 0
1 73 ASN QB 19 yes 100.0 70.8 0.261 0.368 0.107 13 6 no 0.000 0 0
1 73 ASN QD 92 no 100.0 100.0 0.122 0.122 0.000 4 3 no 0.000 0 0
1 77 ILE QG 22 yes 100.0 99.4 0.330 0.332 0.002 12 1 no 0.179 0 0
1 78 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 97 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.071 0 0
1 79 ARG QB 105 no 100.0 100.0 0.026 0.026 0.000 2 0 no 0.234 0 0
1 80 LEU QB 39 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.019 0 0
1 80 LEU QD 1 no 100.0 99.3 6.988 7.035 0.047 29 13 no 0.571 0 1
1 81 MET QB 119 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.177 0 0
1 81 MET QG 27 no 53.3 33.6 0.007 0.021 0.014 11 0 no 0.400 0 0
1 82 GLU QB 37 yes 93.3 96.4 0.168 0.174 0.006 10 4 no 0.193 0 0
1 82 GLU QG 77 no 93.3 15.6 0.001 0.006 0.005 6 4 no 0.193 0 0
1 84 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 85 GLY QA 34 no 100.0 100.0 0.021 0.021 0.000 10 2 no 0.277 0 0
1 88 ARG QB 131 no 100.0 100.0 0.029 0.029 0.000 1 1 no 0.571 0 1
1 89 PHE QB 6 yes 100.0 97.9 0.334 0.341 0.007 18 3 no 0.331 0 0
1 90 GLU QB 104 yes 100.0 100.0 0.254 0.254 0.000 2 0 no 0.000 0 0
1 90 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 ARG QB 65 no 100.0 100.0 0.065 0.065 0.000 7 1 no 0.437 0 0
1 92 TYR QB 64 yes 100.0 100.0 0.252 0.252 0.000 7 1 no 0.000 0 0
1 93 LEU QB 41 yes 100.0 100.0 0.139 0.139 0.000 9 0 no 0.000 0 0
1 93 LEU QD 103 no 100.0 100.0 0.651 0.651 0.000 2 0 no 0.000 0 0
1 96 LEU QB 44 no 100.0 87.6 0.038 0.044 0.005 9 2 no 0.228 0 0
1 96 LEU QD 43 no 100.0 90.3 0.407 0.451 0.044 9 2 no 0.228 0 0
1 97 PRO QB 130 no 100.0 100.0 0.006 0.006 0.000 1 1 no 0.292 0 0
1 97 PRO QD 117 no 100.0 100.0 0.047 0.047 0.000 1 0 no 0.299 0 0
1 97 PRO QG 116 yes 100.0 100.0 1.101 1.101 0.000 1 0 no 0.000 0 0
1 99 LYS QB 14 yes 100.0 88.4 0.990 1.119 0.129 14 0 no 0.489 0 0
1 100 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LEU QD 51 no 100.0 100.0 3.082 3.082 0.000 8 0 no 0.000 0 0
1 103 TRP QB 21 no 100.0 100.0 0.000 0.000 0.000 12 1 no 0.009 0 0
1 104 GLU QB 33 no 100.0 100.0 0.023 0.023 0.000 10 2 no 0.356 0 0
1 104 GLU QG 18 no 100.0 100.0 0.001 0.001 0.000 13 2 no 0.077 0 0
1 105 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 107 ARG QD 31 no 100.0 100.0 0.026 0.026 0.000 11 6 no 0.209 0 0
1 107 ARG QG 129 no 100.0 100.0 0.054 0.054 0.000 1 1 no 0.446 0 0
1 108 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 109 VAL QG 4 no 100.0 46.1 0.000 0.001 0.001 20 2 no 0.091 0 0
1 110 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 111 PHE QB 23 yes 100.0 100.0 0.112 0.112 0.000 12 2 no 0.000 0 0
1 112 GLY QA 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 113 SER QB 78 no 93.3 89.5 0.024 0.026 0.003 5 0 no 0.267 0 0
1 114 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 114 ARG QG 84 no 13.3 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 116 GLN QB 25 yes 100.0 100.0 0.735 0.735 0.000 12 3 no 0.000 0 0
1 116 GLN QE 24 no 100.0 98.7 0.817 0.827 0.011 12 3 no 0.396 0 0
1 116 GLN QG 113 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.130 0 0
1 118 ASP QB 30 yes 100.0 100.0 0.381 0.381 0.000 11 3 no 0.000 0 0
1 120 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 120 LEU QD 63 no 100.0 100.0 0.216 0.216 0.000 7 1 no 0.000 0 0
1 121 VAL QG 8 no 100.0 94.7 17.082 18.046 0.965 18 8 no 0.310 0 0
1 122 LEU QB 54 yes 100.0 100.0 0.134 0.134 0.000 8 1 no 0.000 0 0
1 122 LEU QD 57 no 100.0 100.0 10.727 10.727 0.000 8 3 no 0.000 0 0
1 123 LEU QB 13 yes 100.0 59.3 0.449 0.758 0.309 15 8 no 0.000 0 0
1 123 LEU QD 2 no 100.0 95.0 2.457 2.585 0.128 26 15 no 0.446 0 0
1 124 GLY QA 95 yes 100.0 100.0 0.294 0.294 0.000 3 0 no 0.000 0 0
1 125 GLY QA 45 yes 100.0 100.0 0.107 0.107 0.000 9 3 no 0.000 0 0
1 126 LEU QB 5 yes 100.0 100.0 1.394 1.394 0.000 19 4 no 0.045 0 0
1 126 LEU QD 7 yes 100.0 86.7 1.456 1.681 0.224 18 8 yes 1.027 2 7
1 127 ASP QB 35 yes 100.0 100.0 0.394 0.394 0.000 10 3 no 0.000 0 0
1 128 PHE QB 74 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 129 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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