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 |
|
|
471663 |
2kvb   |
16773 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kvb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.226
_Stereo_assign_list.Total_e_high_states 52.106
_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 9 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 11 no 100.0 97.2 0.360 0.370 0.010 11 1 no 0.181 0 0
1 21 GLN QB 73 no 100.0 98.8 1.607 1.626 0.019 4 0 no 0.166 0 0
1 23 GLY QA 55 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.035 0 0
1 24 PHE QB 91 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 28 LEU QB 94 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.019 0 0
1 30 PRO QD 32 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.099 0 0
1 31 LEU QB 38 no 100.0 99.8 4.059 4.067 0.008 7 1 no 0.133 0 0
1 33 LYS QB 1 no 100.0 99.3 1.393 1.403 0.010 21 1 no 0.120 0 0
1 33 LYS QG 35 no 100.0 98.9 0.461 0.467 0.005 8 1 no 0.135 0 0
1 34 LYS QB 54 no 65.0 90.7 0.086 0.095 0.009 5 0 no 0.164 0 0
1 37 TYR QB 5 no 100.0 99.9 2.291 2.293 0.001 16 7 no 0.060 0 0
1 38 LYS QB 8 no 80.0 64.8 0.034 0.052 0.018 14 6 no 0.175 0 0
1 38 LYS QD 75 no 80.0 99.4 0.656 0.660 0.004 4 2 no 0.087 0 0
1 38 LYS QE 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 38 LYS QG 7 no 100.0 98.9 2.525 2.553 0.029 15 2 no 0.205 0 0
1 40 GLU QB 97 no 100.0 100.0 0.160 0.160 0.000 1 0 no 0.000 0 0
1 40 GLU QG 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QB 15 no 100.0 0.0 0.000 0.003 0.003 10 0 no 0.121 0 0
1 44 TYR QB 34 no 100.0 100.0 2.724 2.724 0.000 8 1 no 0.056 0 0
1 45 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 23 no 100.0 99.7 1.613 1.619 0.006 9 1 no 0.127 0 0
1 46 PHE QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 47 HIS QB 31 no 85.0 100.0 1.197 1.197 0.001 8 0 no 0.065 0 0
1 49 ASN QB 22 no 100.0 100.0 0.390 0.390 0.000 9 0 no 0.027 0 0
1 51 CYS QB 53 no 75.0 99.4 0.181 0.182 0.001 5 0 no 0.081 0 0
1 53 PRO QB 30 no 100.0 99.6 1.113 1.118 0.005 8 0 no 0.097 0 0
1 53 PRO QG 90 no 40.0 22.6 0.008 0.035 0.027 2 0 no 0.199 0 0
1 55 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 60 PRO QB 59 no 90.0 83.6 0.000 0.000 0.000 5 2 no 0.045 0 0
1 60 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QB 96 no 100.0 100.0 1.292 1.292 0.000 1 0 no 0.018 0 0
1 61 PRO QD 58 no 100.0 100.0 0.000 0.000 0.000 5 2 no 0.045 0 0
1 64 GLY QA 4 no 75.0 11.8 0.005 0.044 0.039 16 0 no 0.420 0 0
1 66 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 67 GLN QB 6 no 100.0 99.0 3.023 3.053 0.030 15 1 no 0.214 0 0
1 70 ARG QB 51 no 100.0 98.3 0.158 0.161 0.003 6 1 no 0.109 0 0
1 70 ARG QD 17 no 100.0 99.9 1.887 1.890 0.003 10 2 no 0.137 0 0
1 70 ARG QG 48 no 65.0 100.0 0.094 0.094 0.000 6 0 no 0.000 0 0
1 71 SER QB 88 no 0.0 0.0 0.000 0.009 0.009 2 0 no 0.169 0 0
1 72 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QB 2 no 100.0 98.9 0.367 0.371 0.004 21 3 no 0.122 0 0
1 74 LYS QE 74 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.197 0 0
1 74 LYS QG 33 no 100.0 98.1 0.556 0.566 0.011 8 1 no 0.142 0 0
1 75 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 76 TRP QB 37 no 100.0 100.0 0.202 0.202 0.000 7 0 no 0.000 0 0
1 77 ASN QB 47 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.174 0 0
1 79 GLY QA 3 yes 100.0 78.5 0.298 0.380 0.082 17 5 no 0.787 0 2
1 80 ARG QB 68 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.111 0 0
1 81 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 82 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 84 LYS QB 18 no 100.0 99.3 1.498 1.509 0.011 10 4 no 0.133 0 0
1 84 LYS QD 10 no 100.0 99.8 2.628 2.633 0.005 12 4 no 0.122 0 0
1 85 LEU QB 29 no 100.0 100.0 3.378 3.378 0.000 8 0 no 0.038 0 0
1 87 TYR QB 56 no 60.0 98.0 0.087 0.089 0.002 5 1 no 0.110 0 0
1 90 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 91 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 LEU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 24 yes 100.0 39.3 1.108 2.822 1.714 9 2 yes 1.542 19 20
1 97 ARG QB 12 no 100.0 99.8 1.632 1.637 0.004 11 3 no 0.109 0 0
1 97 ARG QG 57 no 100.0 99.7 0.307 0.308 0.001 5 2 no 0.063 0 0
1 98 ASP QB 61 no 100.0 95.6 0.083 0.086 0.004 5 4 no 0.109 0 0
1 99 GLY QA 13 no 100.0 86.6 0.504 0.581 0.078 11 4 no 0.787 0 2
1 101 PRO QB 45 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.098 0 0
1 101 PRO QD 83 no 75.0 87.8 0.014 0.016 0.002 2 0 no 0.069 0 0
1 102 TYR QB 28 no 100.0 99.9 1.611 1.612 0.001 8 0 no 0.084 0 0
1 104 ASN QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LYS QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.123 0 0
1 109 PRO QB 16 no 95.0 86.4 0.032 0.037 0.005 10 2 no 0.118 0 0
1 109 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 113 LEU QB 50 no 100.0 100.0 1.456 1.456 0.000 6 1 no 0.009 0 0
1 116 PHE QB 21 no 100.0 99.2 1.364 1.375 0.011 9 0 no 0.170 0 0
1 117 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 118 CYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 123 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.083 0 0
1 125 GLY QA 26 no 40.0 49.2 0.002 0.004 0.002 8 0 no 0.161 0 0
1 127 PRO QB 40 no 65.0 100.0 0.048 0.048 0.000 7 3 no 0.012 0 0
1 127 PRO QD 42 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 127 PRO QG 41 no 100.0 100.0 0.539 0.539 0.000 7 4 no 0.000 0 0
1 128 GLU QB 20 no 90.0 99.9 1.180 1.182 0.002 9 0 no 0.120 0 0
1 129 TYR QB 19 no 100.0 93.5 0.035 0.037 0.002 9 0 no 0.077 0 0
1 130 GLN QB 60 no 70.0 78.1 0.002 0.003 0.001 5 3 no 0.070 0 0
1 130 GLN QG 77 no 50.0 96.2 0.074 0.077 0.003 3 1 no 0.230 0 0
1 131 GLU QB 81 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.084 0 0
1 132 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 TYR QB 25 no 100.0 100.0 0.536 0.536 0.000 8 0 no 0.000 0 0
1 138 ASN QB 9 no 100.0 99.4 1.342 1.349 0.008 13 5 no 0.104 0 0
1 139 PHE QB 39 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.082 0 0
1 140 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 TRP QB 14 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.049 0 0
1 142 TYR QB 63 no 100.0 100.0 1.642 1.642 0.000 4 0 no 0.062 0 0
1 144 SER QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 TYR QB 52 no 40.0 90.2 0.035 0.039 0.004 5 0 no 0.071 0 0
1 147 CYS QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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