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 |
|
|
550241 |
2lvf   |
6529 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 2.707
_Stereo_assign_list.Total_e_high_states 51.900
_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 GLU QB 50 no 100.0 98.8 0.107 0.108 0.001 5 0 no 0.075 0 0
1 5 GLN QB 38 no 100.0 78.3 0.387 0.494 0.107 6 2 no 0.415 0 0
1 5 GLN QE 89 no 33.3 100.0 0.022 0.022 0.000 3 2 no 0.000 0 0
1 6 GLU QG 115 no 91.7 100.0 2.969 2.970 0.000 2 0 no 0.065 0 0
1 7 GLU QG 149 no 41.7 95.4 0.221 0.231 0.011 1 0 no 0.141 0 0
1 8 CYS QB 148 no 91.7 100.0 0.300 0.300 0.000 1 0 no 0.000 0 0
1 9 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 GLN QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 GLN QG 31 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 12 MET QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 13 GLN QB 124 no 100.0 100.0 0.007 0.007 0.000 2 2 no 0.110 0 0
1 13 GLN QE 74 no 50.0 100.0 0.004 0.004 0.000 4 3 no 0.000 0 0
1 13 GLN QG 70 no 100.0 88.6 0.000 0.000 0.000 4 2 no 0.031 0 0
1 14 ARG QB 91 no 91.7 99.5 0.564 0.567 0.003 3 3 no 0.174 0 0
1 15 GLN QB 56 no 100.0 99.3 0.366 0.369 0.003 5 2 no 0.174 0 0
1 15 GLN QE 73 no 8.3 87.1 0.004 0.004 0.001 4 3 no 0.051 0 0
1 15 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 GLN QB 24 no 100.0 99.5 0.562 0.565 0.003 7 1 no 0.067 0 0
1 16 GLN QE 20 no 100.0 99.1 0.828 0.836 0.008 8 4 no 0.110 0 0
1 16 GLN QG 88 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.079 0 0
1 17 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 MET QG 145 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 LEU QB 8 no 91.7 64.0 0.021 0.033 0.012 10 7 no 0.491 0 0
1 18 LEU QD 4 no 100.0 97.8 1.853 1.895 0.041 12 5 no 0.238 0 0
1 19 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 CYS QB 29 no 91.7 92.7 0.379 0.408 0.030 7 3 no 0.491 0 0
1 22 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 MET QG 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 TYR QB 112 no 100.0 99.1 0.297 0.299 0.003 2 0 no 0.123 0 0
1 25 MET QB 80 no 83.3 54.1 0.014 0.026 0.012 3 0 no 0.207 0 0
1 25 MET QG 144 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 ARG QG 122 no 41.7 99.6 0.170 0.171 0.001 2 1 no 0.095 0 0
1 27 GLN QB 156 no 41.7 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 27 GLN QE 58 no 100.0 92.8 4.498 4.847 0.349 5 4 no 0.806 0 5
1 27 GLN QG 121 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 28 GLN QB 15 no 50.0 38.8 0.225 0.580 0.355 8 1 no 0.806 0 5
1 28 GLN QE 72 no 25.0 100.0 0.088 0.088 0.000 4 3 no 0.000 0 0
1 28 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 29 MET QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 TYR QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 35 GLN QB 86 no 100.0 99.2 4.229 4.264 0.035 3 1 no 0.251 0 0
1 35 GLN QE 35 no 25.0 0.5 0.001 0.114 0.113 6 0 no 0.455 0 0
1 37 MET QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 MET QG 155 no 100.0 99.7 1.315 1.318 0.004 1 1 no 0.089 0 0
1 38 PRO QB 49 no 91.7 100.0 0.002 0.002 0.000 5 0 no 0.000 0 0
1 38 PRO QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ARG QB 106 no 75.0 13.0 0.020 0.157 0.137 2 0 no 0.438 0 0
1 40 ARG QB 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 120 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.045 0 0
1 44 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 44 PRO QD 119 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.045 0 0
1 44 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 46 MET QB 16 no 91.7 100.0 1.061 1.061 0.000 8 2 no 0.016 0 0
1 46 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.009 0 0
1 48 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 CYS QB 34 no 33.3 92.8 0.110 0.118 0.009 6 0 no 0.146 0 0
1 50 CYS QB 11 no 100.0 99.3 1.327 1.336 0.009 9 1 no 0.156 0 0
1 51 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 GLN QB 12 no 100.0 100.0 0.000 0.000 0.000 9 4 no 0.058 0 0
1 52 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 53 LEU QB 19 no 100.0 100.0 0.091 0.091 0.000 8 4 no 0.372 0 0
1 53 LEU QD 1 no 100.0 93.1 0.608 0.653 0.045 16 7 no 0.252 0 0
1 54 GLU QB 28 no 100.0 85.5 0.588 0.688 0.100 7 3 no 0.372 0 0
1 55 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 MET QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 MET QG 48 no 16.7 93.6 0.013 0.014 0.001 5 0 no 0.059 0 0
1 57 ASP QB 13 no 100.0 99.4 0.159 0.159 0.001 8 0 no 0.066 0 0
1 58 GLU QB 68 no 91.7 100.0 0.099 0.099 0.000 4 1 no 0.000 0 0
1 59 SER QB 36 no 83.3 100.0 0.351 0.351 0.000 6 1 no 0.000 0 0
1 60 CYS QB 10 no 100.0 100.0 1.559 1.559 0.000 9 0 no 0.010 0 0
1 61 ARG QB 103 no 8.3 100.0 0.097 0.097 0.000 2 0 no 0.000 0 0
1 61 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 CYS QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QB 23 no 100.0 98.1 0.071 0.072 0.001 7 0 no 0.056 0 0
1 64 GLY QA 61 no 100.0 100.0 0.170 0.170 0.000 4 0 no 0.000 0 0
1 65 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 65 LEU QD 26 no 100.0 100.0 2.402 2.402 0.000 7 2 no 0.000 0 0
1 66 ARG QB 47 no 100.0 100.0 1.941 1.941 0.000 5 0 no 0.026 0 0
1 67 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 68 MET QG 55 no 100.0 99.8 2.212 2.216 0.003 5 2 no 0.104 0 0
1 69 MET QB 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 70 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 MET QG 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 MET QG 78 no 75.0 99.3 0.846 0.852 0.006 3 0 no 0.205 0 0
1 73 GLN QB 153 no 100.0 100.0 0.017 0.017 0.000 1 1 no 0.158 0 0
1 73 GLN QE 21 no 100.0 100.0 0.017 0.017 0.000 8 5 no 0.158 0 0
1 73 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 74 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 74 GLN QE 6 no 100.0 96.8 2.160 2.231 0.071 12 9 no 0.325 0 0
1 74 GLN QG 30 no 100.0 97.2 2.905 2.989 0.084 7 4 no 0.326 0 0
1 75 LYS QB 133 no 66.7 71.3 0.001 0.001 0.000 1 0 no 0.044 0 0
1 75 LYS QD 118 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 75 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QG 101 no 100.0 100.0 0.296 0.296 0.000 2 0 no 0.000 0 0
1 77 MET QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 MET QG 132 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.245 0 0
1 78 GLN QB 54 no 8.3 100.0 0.004 0.004 0.000 5 2 no 0.000 0 0
1 78 GLN QE 71 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 78 GLN QG 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 79 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QG 98 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 81 GLY QA 45 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 82 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 GLU QG 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 83 GLN QB 117 no 91.7 100.0 0.077 0.077 0.000 2 1 no 0.000 0 0
1 83 GLN QE 90 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 83 GLN QG 69 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 MET QB 96 no 100.0 99.8 3.463 3.469 0.007 2 0 no 0.109 0 0
1 84 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 87 MET QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 MET QB 51 no 66.7 100.0 0.472 0.472 0.000 5 1 no 0.000 0 0
1 88 MET QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ARG QG 83 no 100.0 100.0 0.321 0.321 0.000 3 1 no 0.000 0 0
1 90 LEU QB 18 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 90 LEU QD 3 no 25.0 93.7 0.084 0.090 0.006 13 5 no 0.197 0 0
1 92 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 92 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 93 ASN QB 17 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 93 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 94 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 PRO QB 116 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 95 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 95 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 96 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ARG QB 22 no 100.0 0.0 0.000 0.657 0.657 7 0 yes 0.831 0 12
1 98 CYS QB 25 no 100.0 0.0 0.000 0.019 0.019 7 2 no 0.172 0 0
1 99 ASN QB 5 no 100.0 100.0 0.076 0.076 0.000 12 6 no 0.000 0 0
1 99 ASN QD 41 no 91.7 64.0 0.037 0.058 0.021 6 4 no 0.331 0 0
1 100 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 100 LEU QD 7 no 100.0 100.0 0.769 0.769 0.000 11 6 no 0.000 0 0
1 101 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 PRO QG 126 no 100.0 97.0 1.698 1.751 0.053 1 0 no 0.295 0 0
1 103 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 ARG QG 125 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.103 0 0
1 105 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 107 MET QB 2 no 100.0 95.2 2.614 2.747 0.133 13 4 no 0.372 0 0
1 107 MET QG 27 no 66.7 73.0 0.206 0.282 0.076 7 3 no 0.486 0 0
1 108 GLY QA 150 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.056 0 0
1 110 SER QB 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 ILE QG 9 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.022 0 0
1 113 GLY QA 44 no 91.7 82.0 0.800 0.975 0.175 5 0 no 0.581 0 1
1 114 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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