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 |
|
|
485973 |
2kmg   |
16428 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kmg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.870
_Stereo_assign_list.Total_e_high_states 89.214
_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 2 ASN QB 86 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.066 0 0
1 4 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 6 GLN QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 7 PRO QB 118 no 90.0 96.9 0.855 0.882 0.027 2 0 no 0.257 0 0
1 7 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 11 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 12 LEU QB 45 no 100.0 99.9 0.867 0.868 0.001 8 4 no 0.103 0 0
1 12 LEU QD 44 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
1 15 GLU QB 83 no 100.0 100.0 1.438 1.438 0.000 4 0 no 0.015 0 0
1 15 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 17 GLN QB 49 no 100.0 99.9 1.236 1.237 0.001 7 1 no 0.037 0 0
1 17 GLN QE 31 no 100.0 99.8 4.897 4.908 0.011 10 2 no 0.124 0 0
1 17 GLN QG 24 no 95.0 82.9 0.729 0.880 0.150 11 1 yes 1.247 1 3
1 18 ARG QD 42 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.404 0 0
1 19 LEU QB 51 no 100.0 99.1 0.747 0.753 0.007 7 2 no 0.160 0 0
1 19 LEU QD 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 ASP QB 48 no 100.0 98.8 0.677 0.686 0.008 7 0 no 0.154 0 0
1 21 PHE QB 19 no 100.0 99.5 1.476 1.484 0.008 12 0 no 0.167 0 0
1 22 LEU QB 38 no 100.0 99.9 3.524 3.527 0.003 9 2 no 0.108 0 0
1 22 LEU QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 PRO QB 116 no 100.0 99.8 0.277 0.278 0.000 2 0 no 0.088 0 0
1 23 PRO QD 50 no 100.0 100.0 1.053 1.053 0.000 7 2 no 0.019 0 0
1 23 PRO QG 58 no 100.0 99.7 1.673 1.678 0.005 6 0 no 0.196 0 0
1 26 PHE QB 37 no 100.0 99.8 2.331 2.335 0.004 9 0 no 0.146 0 0
1 27 GLY QA 47 no 100.0 99.5 1.297 1.304 0.007 7 0 no 0.198 0 0
1 28 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LEU QB 80 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.178 0 0
1 30 LEU QD 79 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.227 0 0
1 31 MET QB 114 no 100.0 100.0 0.291 0.291 0.000 2 0 no 0.000 0 0
1 31 MET QG 23 no 100.0 99.2 2.455 2.475 0.021 11 0 no 0.185 0 0
1 32 MET QG 113 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.286 0 0
1 34 GLY QA 36 no 100.0 100.0 1.101 1.101 0.000 9 0 no 0.087 0 0
1 37 LEU QB 10 no 100.0 99.9 6.186 6.191 0.005 14 0 no 0.136 0 0
1 37 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 3 no 100.0 0.0 0.000 0.014 0.014 20 0 no 0.279 0 0
1 39 TYR QB 57 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.124 0 0
1 41 TRP QB 18 no 100.0 99.8 1.495 1.498 0.002 12 0 no 0.076 0 0
1 42 MET QB 78 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 43 ARG QB 90 no 100.0 99.9 0.776 0.777 0.001 3 0 no 0.059 0 0
1 43 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 44 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 45 LEU QB 13 no 100.0 97.6 2.447 2.506 0.059 14 3 no 0.241 0 0
1 45 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 46 CYS QB 20 no 100.0 99.8 1.850 1.853 0.003 12 1 no 0.099 0 0
1 49 TYR QB 56 no 100.0 100.0 0.602 0.602 0.000 6 0 no 0.002 0 0
1 50 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QD 29 no 100.0 99.8 0.230 0.230 0.000 10 0 no 0.086 0 0
1 51 GLY QA 75 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.274 0 0
1 53 TYR QB 89 no 100.0 98.1 0.304 0.310 0.006 3 0 no 0.105 0 0
1 55 HIS QB 28 no 100.0 99.9 1.873 1.874 0.001 10 0 no 0.148 0 0
1 56 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.044 0 0
1 59 LEU QB 9 no 100.0 99.0 3.094 3.126 0.032 15 2 no 0.241 0 0
1 59 LEU QD 1 no 100.0 0.0 0.000 0.017 0.017 34 6 no 0.163 0 0
1 61 ASP QB 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.114 0 0
1 64 PHE QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QB 46 no 100.0 99.9 2.649 2.652 0.002 7 0 no 0.097 0 0
1 66 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 66 MET QG 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 68 PRO QB 27 no 100.0 99.7 0.521 0.523 0.002 10 0 no 0.085 0 0
1 68 PRO QD 16 no 100.0 99.9 0.890 0.891 0.001 13 1 no 0.066 0 0
1 69 ASP QB 35 no 100.0 98.2 0.402 0.410 0.007 9 0 no 0.140 0 0
1 70 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 72 GLY QA 105 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.083 0 0
1 73 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.067 0 0
1 74 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 76 ILE QG 34 no 100.0 99.5 2.553 2.566 0.012 9 0 no 0.168 0 0
1 77 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 7 no 100.0 0.0 0.000 0.115 0.115 16 4 no 0.423 0 0
1 79 ASN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ASN QD 17 no 100.0 99.8 3.253 3.258 0.005 13 4 no 0.131 0 0
1 80 GLY QA 120 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.082 0 0
1 81 ASN QB 61 no 100.0 0.0 0.000 0.014 0.014 6 2 no 0.151 0 0
1 81 ASN QD 2 no 100.0 99.0 1.298 1.310 0.013 28 6 no 0.165 0 0
1 83 PHE QB 15 no 100.0 100.0 2.349 2.349 0.001 14 4 no 0.050 0 0
1 85 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 86 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLU QG 72 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.050 0 0
1 87 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.028 0 0
1 88 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ASP QB 40 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.109 0 0
1 93 GLY QA 43 no 100.0 100.0 1.380 1.381 0.001 8 1 no 0.077 0 0
1 94 ILE QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 95 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 LEU QB 30 no 100.0 100.0 0.915 0.915 0.000 10 2 no 0.046 0 0
1 98 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.035 0 0
1 99 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 5 no 100.0 99.7 0.527 0.529 0.002 16 3 no 0.060 0 0
1 101 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.011 0 0
1 102 GLY QA 8 no 100.0 100.0 2.469 2.469 0.000 15 2 no 0.028 0 0
1 103 GLN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 103 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 103 GLN QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 104 LEU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.081 0 0
1 107 GLU QB 68 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.190 0 0
1 108 ILE QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 ASP QB 93 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.223 0 0
1 117 LEU QB 62 no 100.0 99.5 1.364 1.370 0.006 5 0 no 0.128 0 0
1 117 LEU QD 60 no 0.0 0.0 0.000 0.000 0.000 6 2 no 0.028 0 0
1 118 ILE QG 33 no 100.0 100.0 0.506 0.506 0.000 9 0 no 0.000 0 0
1 119 ASP QB 21 no 100.0 99.5 3.386 3.402 0.016 12 2 no 0.181 0 0
1 120 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 120 ARG QD 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.044 0 0
1 121 TYR QB 11 no 100.0 100.0 4.393 4.394 0.001 14 1 no 0.063 0 0
1 122 HIS QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 123 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LEU QB 39 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.117 0 0
1 125 ARG QB 6 no 100.0 100.0 1.335 1.335 0.000 16 4 no 0.049 0 0
1 125 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.024 0 0
1 127 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 131 HIS QB 4 no 95.0 96.2 5.010 5.206 0.197 16 0 yes 1.588 1 4
1 133 GLU QB 52 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.085 0 0
1 133 GLU QG 66 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.131 0 0
1 137 ILE QG 25 no 100.0 100.0 3.259 3.259 0.000 10 0 no 0.040 0 0
1 139 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 ARG QG 22 no 100.0 100.0 4.103 4.103 0.000 11 0 no 0.027 0 0
1 141 ILE QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 142 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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