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 |
|
|
566810 |
2m74   |
18843 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m74
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_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 1.121
_Stereo_assign_list.Total_e_high_states 32.702
_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 11 LEU QB 65 no 100.0 0.0 0.000 0.004 0.004 12 2 no 0.091 0 0
1 11 LEU QD 16 no 100.0 100.0 8.012 8.012 0.000 21 6 no 0.038 0 0
1 12 LYS QB 53 no 100.0 0.0 0.000 0.054 0.054 14 6 no 0.199 0 0
1 12 LYS QG 55 no 100.0 0.0 0.000 0.001 0.001 14 8 no 0.089 0 0
1 13 GLY QA 103 no 100.0 0.0 0.000 0.012 0.012 8 4 no 0.149 0 0
1 14 PRO QB 52 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.045 0 0
1 14 PRO QD 71 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 14 PRO QG 43 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.038 0 0
1 15 ASN QB 15 no 45.0 100.0 0.061 0.061 0.000 22 12 no 0.000 0 0
1 15 ASN QD 35 no 10.0 46.8 0.003 0.006 0.003 18 7 no 0.123 0 0
1 16 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 17 CYS QB 21 no 100.0 98.9 0.432 0.437 0.005 20 10 no 0.126 0 0
1 18 GLY QA 33 no 100.0 99.4 0.288 0.290 0.002 18 1 no 0.086 0 0
1 19 SER QB 56 no 100.0 23.1 0.012 0.053 0.041 13 0 no 0.197 0 0
1 20 ARG QB 47 no 100.0 0.0 0.000 0.041 0.041 14 0 no 0.202 0 0
1 20 ARG QG 138 no 100.0 100.0 0.050 0.050 0.000 2 0 no 0.000 0 0
1 21 TYR QB 46 no 100.0 94.0 0.611 0.650 0.039 14 0 no 0.203 0 0
1 22 ASN QB 58 no 85.0 87.9 0.421 0.479 0.058 13 4 no 0.217 0 0
1 22 ASN QD 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 24 TYR QB 75 no 90.0 91.7 0.139 0.151 0.013 11 3 no 0.206 0 0
1 25 CYS QB 26 no 100.0 90.2 0.385 0.427 0.042 19 8 no 0.203 0 0
1 26 CYS QB 18 no 100.0 99.8 0.712 0.713 0.002 21 10 no 0.120 0 0
1 27 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 27 PRO QD 7 no 95.0 100.0 0.082 0.082 0.000 27 20 no 0.000 0 0
1 27 PRO QG 59 no 100.0 0.0 0.000 0.000 0.000 13 6 no 0.000 0 0
1 28 GLY QA 28 no 100.0 99.8 0.322 0.323 0.001 19 9 no 0.067 0 0
1 29 TRP QB 11 no 100.0 100.0 0.942 0.942 0.000 24 9 no 0.020 0 0
1 30 LYS QB 4 no 100.0 99.8 0.557 0.559 0.001 28 14 no 0.065 0 0
1 30 LYS QD 50 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 30 LYS QE 42 no 0.0 0.0 0.000 0.013 0.013 16 8 no 0.201 0 0
1 30 LYS QG 36 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 33 PRO QB 77 no 100.0 7.2 0.003 0.035 0.033 11 6 no 0.184 0 0
1 33 PRO QD 14 no 90.0 92.6 0.018 0.020 0.001 23 8 no 0.128 0 0
1 33 PRO QG 44 no 100.0 100.0 0.204 0.204 0.000 15 7 no 0.000 0 0
1 34 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 127 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.125 0 0
1 36 ASN QB 40 no 100.0 0.0 0.000 0.022 0.022 16 6 no 0.200 0 0
1 36 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 37 GLN QB 27 no 100.0 82.2 0.122 0.148 0.026 19 9 no 0.197 0 0
1 37 GLN QE 78 no 100.0 0.0 0.000 0.002 0.002 11 7 no 0.123 0 0
1 37 GLN QG 8 no 100.0 89.4 0.368 0.411 0.044 25 14 no 0.197 0 0
1 38 CYS QB 29 no 100.0 99.8 1.803 1.806 0.003 19 10 no 0.123 0 0
1 39 ILE QG 34 no 100.0 0.0 0.000 0.015 0.015 18 6 no 0.188 0 0
1 41 PRO QB 3 no 45.0 100.0 0.028 0.028 0.000 28 5 no 0.000 0 0
1 41 PRO QD 95 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 42 ILE QG 113 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 44 ARG QB 111 no 100.0 0.0 0.000 0.031 0.031 6 0 no 0.187 0 0
1 45 HIS QB 112 no 100.0 100.0 0.052 0.052 0.000 6 2 no 0.008 0 0
1 46 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 CYS QB 86 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.146 0 0
1 48 GLY QA 57 no 100.0 99.6 1.183 1.187 0.004 13 4 no 0.090 0 0
1 49 ASP QB 104 no 0.0 0.0 0.000 0.032 0.032 8 6 no 0.200 0 0
1 50 GLY QA 5 no 100.0 71.7 0.025 0.035 0.010 28 16 no 0.172 0 0
1 51 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 CYS QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 54 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.040 0 0
1 55 PRO QB 10 no 95.0 100.0 1.704 1.705 0.001 25 16 no 0.067 0 0
1 55 PRO QD 2 no 100.0 100.0 0.313 0.313 0.000 31 14 no 0.012 0 0
1 55 PRO QG 9 no 100.0 99.8 0.387 0.388 0.001 25 16 no 0.067 0 0
1 56 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 56 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QG 39 no 100.0 0.0 0.000 0.008 0.008 16 0 no 0.134 0 0
1 58 CYS QB 82 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 60 CYS QB 23 no 0.0 0.0 0.000 0.014 0.014 20 12 no 0.181 0 0
1 61 PRO QB 67 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 61 PRO QD 1 no 100.0 98.6 0.820 0.832 0.012 34 23 no 0.188 0 0
1 61 PRO QG 6 no 90.0 62.7 0.007 0.012 0.004 27 15 no 0.172 0 0
1 62 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLY QA 87 no 100.0 99.9 0.025 0.025 0.000 9 2 no 0.020 0 0
1 64 GLN QB 20 no 100.0 77.1 0.334 0.434 0.100 20 8 no 0.212 0 0
1 64 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 64 GLN QG 19 no 100.0 0.0 0.000 0.059 0.059 20 8 no 0.212 0 0
1 65 ILE QG 24 no 100.0 99.2 0.101 0.102 0.001 19 0 no 0.066 0 0
1 67 PRO QB 17 no 100.0 99.9 0.433 0.433 0.001 21 10 no 0.103 0 0
1 67 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 67 PRO QG 76 no 90.0 100.0 0.034 0.034 0.000 11 5 no 0.000 0 0
1 68 SER QB 84 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.201 0 0
1 69 CYS QB 54 no 100.0 0.0 0.000 0.022 0.022 14 8 no 0.181 0 0
1 77 CYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASN QB 49 no 0.0 0.0 0.000 0.037 0.037 14 4 no 0.202 0 0
1 78 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 79 ILE QG 63 no 100.0 0.0 0.000 0.011 0.011 12 0 no 0.215 0 0
1 80 ARG QG 109 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.251 0 0
1 82 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ASN QB 100 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 83 ASN QD 60 no 100.0 100.0 0.001 0.001 0.000 13 8 no 0.133 0 0
1 84 GLY QA 99 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.122 0 0
1 85 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 CYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.006 0 0
1 89 ASP QB 91 no 0.0 0.0 0.000 0.032 0.032 8 0 no 0.200 0 0
1 92 CYS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 LEU QD 73 no 95.0 99.9 0.338 0.338 0.000 11 0 no 0.083 0 0
1 94 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.066 0 0
1 95 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 95 GLN QE 88 no 45.0 100.0 0.403 0.403 0.000 9 4 no 0.008 0 0
1 95 GLN QG 70 no 100.0 0.0 0.000 0.013 0.013 12 8 no 0.176 0 0
1 96 LYS QB 98 no 100.0 0.0 0.000 0.035 0.035 8 4 no 0.205 0 0
1 96 LYS QG 51 no 100.0 0.0 0.000 0.005 0.005 14 6 no 0.220 0 0
1 97 GLY QA 12 no 100.0 96.7 0.287 0.297 0.010 24 13 no 0.146 0 0
1 99 ILE QG 13 no 100.0 99.8 0.442 0.443 0.001 23 6 no 0.096 0 0
1 100 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.040 0 0
1 102 HIS QB 81 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.108 0 0
1 103 CYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 GLY QA 41 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.107 0 0
1 105 GLN QB 97 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.096 0 0
1 106 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 106 PRO QD 140 no 20.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 107 VAL QG 135 no 100.0 100.0 1.994 1.994 0.000 2 0 no 0.000 0 0
1 108 CYS QB 38 no 95.0 99.7 0.222 0.223 0.001 16 0 no 0.087 0 0
1 109 GLU QG 80 no 0.0 0.0 0.000 0.021 0.021 10 0 no 0.262 0 0
1 110 SER QB 129 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.054 0 0
1 111 GLY QA 107 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 112 CYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 25 no 70.0 91.2 0.466 0.511 0.045 19 4 no 0.298 0 0
1 113 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.074 0 0
1 114 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLY QA 133 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 116 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.054 0 0
1 117 ARG QB 139 no 65.0 100.0 0.057 0.057 0.000 1 0 no 0.000 0 0
1 119 VAL QG 31 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 121 PRO QB 30 no 100.0 100.0 1.417 1.418 0.000 19 11 no 0.070 0 0
1 121 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 121 PRO QG 22 no 100.0 99.6 1.368 1.374 0.006 20 12 no 0.136 0 0
1 122 ASN QB 96 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 122 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 123 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 CYS QB 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 126 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 128 TYR QB 72 no 65.0 97.1 0.441 0.454 0.013 11 0 no 0.174 0 0
1 129 GLY QA 117 no 100.0 100.0 0.006 0.006 0.000 4 0 no 0.000 0 0
1 132 GLY QA 74 no 100.0 97.8 0.445 0.455 0.010 11 3 no 0.329 0 0
1 133 PRO QB 114 no 100.0 0.0 0.000 0.005 0.005 6 4 no 0.177 0 0
1 133 PRO QD 37 no 100.0 99.5 2.684 2.697 0.013 18 9 no 0.329 0 0
1 134 GLN QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLN QE 94 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.120 0 0
1 134 GLN QG 66 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.117 0 0
1 136 GLU QB 89 no 0.0 0.0 0.000 0.040 0.040 8 0 no 0.208 0 0
stop_
save_
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