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 |
|
|
547058 |
2lv4   |
18553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lv4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 95.445
_Stereo_assign_list.Total_e_high_states 419.452
_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 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QB 103 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.173 0 0
1 15 ASN QD 144 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.108 0 0
1 16 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 16 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 18 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 MET QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 TYR QD 113 no 70.0 71.7 1.506 2.100 0.594 3 0 yes 1.796 8 16
1 25 TYR QE 140 no 70.0 77.3 0.279 0.361 0.082 2 0 yes 0.912 0 7
1 27 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 70 no 100.0 0.0 0.000 0.022 0.022 6 0 no 0.465 0 0
1 36 TYR QD 112 yes 100.0 98.8 0.451 0.456 0.005 3 0 no 0.131 0 0
1 37 ILE QG 69 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.147 0 0
1 38 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLU QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 42 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 43 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 55 no 100.0 100.0 3.843 3.844 0.001 8 3 no 0.068 0 0
1 44 ASN QD 8 no 100.0 99.8 4.419 4.427 0.008 16 6 no 0.166 0 0
1 46 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 46 PRO QG 39 no 20.0 100.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 47 SER QB 100 no 0.0 0.0 0.000 0.017 0.017 4 0 no 0.304 0 0
1 48 PRO QB 61 no 100.0 49.8 4.145 8.323 4.178 8 4 no 0.145 0 0
1 48 PRO QD 133 no 80.0 99.3 0.366 0.368 0.003 2 0 no 0.073 0 0
1 48 PRO QG 108 no 100.0 100.0 1.874 1.874 0.000 4 2 no 0.000 0 0
1 49 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 50 LEU QB 48 no 100.0 100.0 0.471 0.471 0.000 9 3 no 0.000 0 0
1 50 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 52 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 53 MET QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 MET QG 11 no 100.0 99.2 3.429 3.455 0.026 15 1 no 0.392 0 0
1 54 SER QB 67 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.108 0 0
1 55 ILE QG 35 no 100.0 100.0 2.304 2.304 0.000 10 0 no 0.000 0 0
1 56 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LYS QB 19 no 100.0 99.1 3.340 3.369 0.029 14 3 no 0.266 0 0
1 57 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 LYS QG 43 no 100.0 99.9 1.272 1.272 0.001 9 1 no 0.090 0 0
1 58 SER QB 63 no 100.0 98.4 0.968 0.984 0.016 7 1 no 0.175 0 0
1 59 VAL QG 59 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.073 0 0
1 60 LEU QB 49 no 100.0 99.6 0.863 0.867 0.004 9 6 no 0.107 0 0
1 60 LEU QD 3 no 100.0 97.3 2.711 2.786 0.075 31 9 no 0.577 0 2
1 61 SER QB 33 no 100.0 98.4 2.928 2.977 0.049 11 5 no 0.209 0 0
1 62 PRO QB 148 no 100.0 0.0 0.000 0.017 0.017 2 2 no 0.180 0 0
1 62 PRO QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 GLU QB 82 no 100.0 99.9 0.295 0.295 0.000 5 0 no 0.034 0 0
1 64 GLU QG 14 no 100.0 100.0 2.160 2.160 0.000 15 7 no 0.020 0 0
1 65 SER QB 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.025 0 0
1 71 ILE QG 34 no 100.0 99.4 1.319 1.327 0.008 10 0 no 0.204 0 0
1 72 VAL QG 1 no 100.0 84.0 26.346 31.352 5.006 35 11 yes 1.857 10 12
1 73 LYS QB 99 no 100.0 100.0 2.154 2.155 0.000 4 0 no 0.055 0 0
1 73 LYS QD 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.059 0 0
1 73 LYS QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.063 0 0
1 74 ASP QB 6 no 100.0 99.7 2.751 2.760 0.009 20 6 no 0.143 0 0
1 75 ILE QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASP QB 97 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.147 0 0
1 77 GLY QA 28 no 100.0 100.0 0.815 0.815 0.000 12 5 no 0.000 0 0
1 79 PRO QB 106 no 100.0 0.0 0.000 0.014 0.014 4 2 no 0.337 0 0
1 79 PRO QG 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 VAL QG 4 no 100.0 99.5 1.233 1.240 0.007 28 11 no 0.127 0 0
1 81 ASN QB 27 no 100.0 94.5 0.049 0.052 0.003 12 4 no 0.085 0 0
1 81 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.020 0 0
1 82 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 VAL QG 18 no 100.0 0.0 0.000 0.510 0.510 14 2 no 0.000 0 0
1 84 HIS QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QB 58 no 100.0 0.0 0.000 0.023 0.023 8 4 no 0.319 0 0
1 86 ASN QD 85 no 100.0 99.8 3.934 3.941 0.007 5 3 no 0.164 0 0
1 87 LYS QB 21 no 100.0 3.2 0.953 30.143 29.190 14 8 no 0.098 0 0
1 87 LYS QD 94 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
1 87 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.038 0 0
1 87 LYS QG 31 no 100.0 70.0 6.923 9.892 2.969 11 3 no 0.235 0 0
1 89 VAL QG 38 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.202 0 0
1 92 GLU QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 94 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 94 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 95 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 95 LYS QG 105 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.057 0 0
1 96 GLY QA 84 no 90.0 99.9 0.563 0.564 0.001 5 1 no 0.074 0 0
1 97 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 TRP QB 47 no 100.0 99.9 1.386 1.387 0.002 9 3 no 0.080 0 0
1 99 ASP QB 22 no 100.0 96.7 1.270 1.313 0.043 13 0 no 0.262 0 0
1 100 TYR QB 57 no 100.0 100.0 0.629 0.629 0.000 8 4 no 0.000 0 0
1 100 TYR QD 12 no 100.0 100.0 35.425 35.434 0.009 15 3 no 0.219 0 0
1 100 TYR QE 20 no 100.0 100.0 6.968 6.969 0.000 14 7 no 0.053 0 0
1 103 LEU QB 79 no 100.0 0.0 0.000 0.003 0.003 6 6 no 0.104 0 0
1 103 LEU QD 2 no 100.0 97.2 3.699 3.806 0.107 35 14 no 0.447 0 0
1 104 LYS QB 50 no 100.0 100.0 0.661 0.661 0.000 8 0 no 0.015 0 0
1 104 LYS QD 66 no 100.0 99.6 3.637 3.652 0.016 6 0 no 0.289 0 0
1 104 LYS QG 30 no 100.0 99.3 5.442 5.479 0.037 11 0 no 0.252 0 0
1 105 LYS QB 46 no 90.0 56.8 7.870 13.843 5.973 9 3 no 0.070 0 0
1 105 LYS QG 45 no 90.0 10.9 1.204 11.000 9.797 9 3 no 0.102 0 0
1 106 GLU QB 126 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.122 0 0
1 106 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 ASN QB 74 no 100.0 0.0 0.000 0.038 0.038 6 2 no 0.318 0 0
1 108 VAL QG 44 no 100.0 99.9 1.753 1.755 0.002 9 2 no 0.153 0 0
1 109 PRO QB 26 no 100.0 94.5 0.683 0.722 0.040 12 4 no 0.341 0 0
1 109 PRO QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 PRO QG 91 no 100.0 99.7 0.536 0.538 0.002 4 0 no 0.068 0 0
1 111 LYS QB 81 no 80.0 100.0 0.063 0.063 0.000 5 0 no 0.000 0 0
1 111 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 9 no 100.0 98.3 5.297 5.389 0.092 16 7 no 0.324 0 0
1 112 TYR QD 5 no 60.0 33.5 12.714 37.920 25.206 22 7 yes 3.654 83 84
1 112 TYR QE 16 no 60.0 37.5 6.535 17.407 10.872 15 9 yes 3.827 37 41
1 114 GLN QB 90 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.104 0 0
1 114 GLN QG 37 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.029 0 0
1 115 VAL QG 17 no 90.0 100.0 0.108 0.108 0.000 14 2 no 0.007 0 0
1 116 ILE QG 62 no 100.0 99.8 1.301 1.303 0.002 7 1 no 0.074 0 0
1 118 TYR QB 56 no 100.0 0.0 0.000 0.013 0.013 8 4 no 0.306 0 0
1 119 ARG QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 HIS QB 13 no 100.0 99.7 2.546 2.554 0.008 15 6 no 0.161 0 0
1 122 SER QB 15 no 100.0 99.9 1.119 1.119 0.001 15 9 no 0.057 0 0
1 123 ASN QB 121 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.316 0 0
1 123 ASN QD 41 no 100.0 99.7 1.993 2.000 0.007 9 0 no 0.163 0 0
1 125 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.062 0 0
1 130 PHE QB 25 no 100.0 99.7 1.357 1.361 0.004 12 3 no 0.060 0 0
1 130 PHE QD 150 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.016 0 0
1 130 PHE QE 32 yes 100.0 100.0 51.106 51.117 0.011 11 4 no 0.235 0 0
1 131 LYS QB 23 no 100.0 94.4 0.913 0.968 0.054 13 4 no 0.328 0 0
1 131 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 TYR QB 80 no 100.0 94.9 1.462 1.541 0.079 5 0 no 0.339 0 0
1 132 TYR QD 7 yes 100.0 100.0 44.502 44.505 0.003 17 6 no 0.092 0 0
1 132 TYR QE 149 yes 100.0 100.0 12.334 12.334 0.001 1 0 no 0.053 0 0
1 134 MET QB 88 no 80.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 134 MET QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 135 SER QB 73 no 100.0 0.0 0.000 0.006 0.006 6 2 no 0.126 0 0
1 136 PHE QB 83 no 100.0 100.0 0.324 0.324 0.000 5 1 no 0.012 0 0
1 136 PHE QD 72 yes 100.0 100.0 4.746 4.746 0.000 6 2 no 0.011 0 0
1 136 PHE QE 29 yes 100.0 99.9 9.748 9.762 0.014 12 7 no 0.119 0 0
1 138 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QG 104 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.092 0 0
1 139 GLU QB 36 no 90.0 95.4 0.937 0.983 0.045 10 2 no 0.609 0 1
1 139 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 140 ILE QG 40 no 100.0 96.8 0.480 0.496 0.016 9 0 no 0.157 0 0
1 141 SER QB 64 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 143 ARG QB 42 no 100.0 100.0 2.005 2.006 0.000 9 1 no 0.035 0 0
1 143 ARG QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 143 ARG QG 71 no 100.0 99.8 4.036 4.045 0.009 6 1 no 0.161 0 0
1 144 GLY QA 24 no 100.0 99.6 2.544 2.554 0.010 12 2 no 0.154 0 0
1 145 ARG QB 116 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.139 0 0
1 145 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 145 ARG QG 110 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.073 0 0
1 146 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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