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 |
|
|
655469 |
7krb   |
30814 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7krb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 135
_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 0.509
_Stereo_assign_list.Total_e_high_states 35.609
_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 8 MET QB 27 no 100.0 99.8 2.101 2.106 0.005 10 0 no 0.125 0 0
1 8 MET QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.073 0 0
1 9 LEU QB 11 no 100.0 100.0 0.505 0.505 0.000 14 2 no 0.031 0 0
1 9 LEU QD 99 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.097 0 0
1 10 ARG QB 43 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.149 0 0
1 10 ARG QG 63 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.194 0 0
1 11 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.053 0 0
1 12 PHE QB 22 no 100.0 100.0 2.019 2.019 0.000 11 2 no 0.013 0 0
1 13 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 14 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 TYR QB 31 no 100.0 99.6 0.442 0.444 0.002 10 4 no 0.131 0 0
1 17 GLU QB 41 no 100.0 99.1 0.574 0.579 0.005 8 0 no 0.239 0 0
1 17 GLU QG 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.031 0 0
1 18 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.047 0 0
1 18 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.047 0 0
1 19 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 HIS QB 62 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.128 0 0
1 22 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 22 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.081 0 0
1 22 PRO QG 105 no 100.0 98.5 0.472 0.479 0.007 3 0 no 0.221 0 0
1 23 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 130 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 26 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 SER QB 93 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.309 0 0
1 35 PHE QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 20 no 100.0 100.0 0.381 0.382 0.000 11 0 no 0.048 0 0
1 39 LYS QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LYS QB 33 no 100.0 99.1 2.718 2.741 0.024 9 0 no 0.251 0 0
1 40 LYS QD 91 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.179 0 0
1 40 LYS QG 26 no 100.0 0.0 0.000 0.028 0.028 10 0 no 0.308 0 0
1 41 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QD 89 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 43 LYS QB 60 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.076 0 0
1 43 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 VAL QG 39 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 45 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LYS QG 87 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
1 48 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 VAL QG 25 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.143 0 0
1 50 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 52 VAL QG 7 no 10.0 0.0 0.000 0.062 0.062 16 8 no 0.359 0 0
1 53 TRP QB 24 no 100.0 100.0 1.395 1.395 0.000 10 0 no 0.000 0 0
1 54 ASN QB 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.129 0 0
1 54 ASN QD 49 no 95.0 0.0 0.000 0.021 0.021 8 8 no 0.359 0 0
1 55 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QG 59 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.179 0 0
1 56 GLY QA 38 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 57 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 GLU QB 85 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.172 0 0
1 60 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 61 LEU QB 21 no 100.0 100.0 0.591 0.591 0.000 11 2 no 0.063 0 0
1 61 LEU QD 46 no 0.0 0.0 0.000 0.003 0.003 8 2 no 0.107 0 0
1 62 LYS QB 57 no 0.0 0.0 0.000 0.015 0.015 6 0 no 0.244 0 0
1 62 LYS QG 37 no 100.0 0.0 0.000 0.024 0.024 8 0 no 0.352 0 0
1 63 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ILE QG 83 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.123 0 0
1 65 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 PRO QD 50 no 100.0 98.9 0.551 0.557 0.006 7 0 no 0.204 0 0
1 66 LEU QB 19 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.116 0 0
1 66 LEU QD 18 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.151 0 0
1 67 ASP QB 56 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 68 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 68 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 71 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 81 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.164 0 0
1 72 LEU QB 10 no 100.0 99.9 1.545 1.545 0.001 15 4 no 0.106 0 0
1 72 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 73 HIS QB 32 no 100.0 100.0 1.925 1.925 0.000 9 0 no 0.027 0 0
1 74 VAL QG 16 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.209 0 0
1 75 VAL QG 54 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.186 0 0
1 76 VAL QG 53 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.281 0 0
1 82 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 84 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ASN QB 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.166 0 0
1 88 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 LEU QD 52 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.146 0 0
1 92 LYS QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 92 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 93 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.090 0 0
1 94 PRO QD 66 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.090 0 0
1 95 LEU QB 29 no 100.0 100.0 2.893 2.894 0.000 10 4 no 0.042 0 0
1 95 LEU QD 1 no 100.0 0.0 0.000 0.014 0.014 20 6 no 0.199 0 0
1 97 GLU QG 23 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.236 0 0
1 98 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 99 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 12 no 5.0 0.0 0.000 0.007 0.007 14 4 no 0.186 0 0
1 102 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LEU QB 47 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0
1 104 LEU QD 3 no 0.0 0.0 0.000 0.001 0.001 18 8 no 0.053 0 0
1 105 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 PHE QB 15 no 100.0 100.0 1.197 1.197 0.000 12 0 no 0.052 0 0
1 109 ASN QB 34 no 100.0 97.6 0.437 0.448 0.011 9 2 no 0.181 0 0
1 109 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 111 PRO QB 114 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.127 0 0
1 111 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 LEU QB 5 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.152 0 0
1 112 LEU QD 6 no 100.0 0.0 0.000 0.011 0.011 16 6 no 0.226 0 0
1 113 LEU QB 28 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.131 0 0
1 113 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.052 0 0
1 114 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LYS QB 97 no 100.0 0.0 0.000 0.006 0.006 4 2 no 0.133 0 0
1 117 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 118 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.047 0 0
1 118 GLN QE 9 no 100.0 99.1 5.175 5.223 0.048 15 4 no 0.404 0 0
1 118 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PRO QB 72 no 100.0 99.8 1.854 1.858 0.003 4 0 no 0.233 0 0
1 119 PRO QG 35 no 100.0 100.0 1.366 1.366 0.000 8 0 no 0.032 0 0
1 123 SER QB 51 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 124 LEU QB 8 no 100.0 100.0 0.395 0.395 0.000 15 4 no 0.015 0 0
1 124 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.060 0 0
1 125 VAL QG 14 no 100.0 0.0 0.000 0.004 0.004 12 0 no 0.135 0 0
1 126 LEU QB 2 no 100.0 99.7 2.562 2.569 0.007 19 4 no 0.111 0 0
1 126 LEU QD 4 no 100.0 0.0 0.000 0.006 0.006 16 4 no 0.191 0 0
1 127 GLN QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 127 GLN QE 68 no 100.0 99.4 1.100 1.106 0.006 5 0 no 0.165 0 0
1 127 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 VAL QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 130 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 132 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 132 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 PRO QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QB 133 no 100.0 0.0 0.000 0.012 0.012 2 2 no 0.304 0 0
1 133 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 134 PRO QB 69 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.079 0 0
1 134 PRO QD 44 no 100.0 99.0 2.902 2.933 0.030 8 2 no 0.351 0 0
1 134 PRO QG 107 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.255 0 0
1 137 VAL QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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