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 |
|
|
580254 |
2mpf   |
19977 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mpf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 5.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.232
_Stereo_assign_list.Total_e_high_states 248.155
_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 24 LEU QB 56 no 75.0 100.0 0.381 0.381 0.000 6 0 no 0.013 0 0
1 25 VAL QG 13 no 100.0 100.0 14.270 14.274 0.004 17 4 no 0.068 0 0
1 27 SER QB 55 no 50.0 9.8 0.001 0.013 0.011 6 0 no 0.111 0 0
1 28 MET QB 23 no 100.0 99.9 2.285 2.287 0.002 11 2 no 0.081 0 0
1 28 MET QG 50 no 100.0 99.8 0.625 0.627 0.001 7 1 no 0.103 0 0
1 29 PRO QD 52 no 90.0 99.7 0.437 0.438 0.001 7 2 no 0.073 0 0
1 30 LEU QB 26 no 100.0 99.5 0.159 0.160 0.001 11 5 no 0.054 0 0
1 30 LEU QD 10 no 75.0 36.8 0.115 0.312 0.198 18 4 yes 1.150 1 6
1 33 ASN QB 36 no 25.0 97.2 0.336 0.346 0.010 9 3 no 0.112 0 0
1 33 ASN QD 53 no 100.0 99.7 1.498 1.503 0.005 7 3 no 0.097 0 0
1 35 ASP QB 34 no 70.0 97.1 0.014 0.014 0.000 9 2 no 0.055 0 0
1 36 PRO QB 107 no 100.0 99.8 0.023 0.023 0.000 2 0 no 0.021 0 0
1 36 PRO QD 51 no 100.0 100.0 0.664 0.664 0.000 7 2 no 0.000 0 0
1 37 ASN QB 70 no 100.0 99.9 0.173 0.173 0.000 5 0 no 0.031 0 0
1 37 ASN QD 87 no 35.0 99.6 0.028 0.028 0.000 4 0 no 0.031 0 0
1 39 VAL QG 15 no 85.0 99.6 1.940 1.949 0.009 16 2 no 0.094 0 0
1 42 MET QB 97 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.044 0 0
1 43 LEU QB 75 no 100.0 100.0 0.679 0.679 0.000 5 2 no 0.009 0 0
1 43 LEU QD 21 no 100.0 100.0 1.034 1.035 0.000 12 4 no 0.034 0 0
1 45 LYS QE 46 no 100.0 94.0 3.456 3.677 0.220 7 0 no 0.930 0 6
1 46 LEU QD 9 no 95.0 99.3 1.847 1.861 0.014 18 2 no 0.418 0 0
1 47 LYS QB 86 no 95.0 18.2 0.000 0.001 0.001 4 0 no 0.066 0 0
1 47 LYS QG 45 no 100.0 99.5 0.134 0.134 0.001 7 0 no 0.072 0 0
1 48 PHE QB 85 no 70.0 94.3 0.017 0.019 0.001 4 0 no 0.084 0 0
1 49 GLU QB 96 no 50.0 99.8 0.364 0.365 0.001 3 0 no 0.079 0 0
1 50 VAL QG 11 no 100.0 100.0 16.410 16.411 0.002 17 3 no 0.045 0 0
1 52 GLN QB 38 no 95.0 96.7 0.467 0.483 0.016 9 4 no 0.221 0 0
1 52 GLN QE 14 no 100.0 95.1 0.314 0.330 0.016 17 6 no 0.221 0 0
1 53 PRO QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 TYR QB 69 no 15.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 57 ILE QG 49 no 55.0 98.4 0.102 0.104 0.002 7 1 no 0.028 0 0
1 58 ILE QG 68 no 35.0 98.4 0.266 0.270 0.004 5 0 no 0.116 0 0
1 59 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 ILE QG 31 no 75.0 99.3 0.347 0.350 0.002 9 0 no 0.087 0 0
1 64 GLY QA 118 no 85.0 99.4 0.105 0.105 0.001 1 0 no 0.059 0 0
1 65 LYS QB 95 no 65.0 100.0 0.588 0.589 0.000 3 0 no 0.042 0 0
1 66 LYS QD 105 no 95.0 99.8 0.915 0.917 0.002 2 0 no 0.085 0 0
1 67 MET QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 TYR QB 101 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.076 0 0
1 69 PHE QB 67 no 60.0 94.9 0.046 0.049 0.002 5 0 no 0.089 0 0
1 71 GLN QE 60 no 100.0 100.0 0.681 0.681 0.000 6 2 no 0.049 0 0
1 71 GLN QG 33 no 65.0 40.3 0.158 0.391 0.233 9 1 yes 1.220 3 3
1 72 HIS QB 37 no 100.0 100.0 1.180 1.180 0.000 9 4 no 0.044 0 0
1 75 VAL QG 1 no 100.0 100.0 34.259 34.272 0.013 34 5 no 0.340 0 0
1 76 SER QB 17 no 100.0 51.8 2.907 5.613 2.706 14 2 yes 1.821 25 28
1 77 VAL QG 8 no 100.0 99.2 6.374 6.423 0.049 19 3 no 0.184 0 0
1 80 LYS QG 84 no 100.0 99.8 0.447 0.448 0.001 4 0 no 0.074 0 0
1 82 ASN QB 12 no 75.0 91.7 0.224 0.244 0.020 17 4 no 0.106 0 0
1 82 ASN QD 24 no 90.0 98.2 0.077 0.079 0.001 11 4 no 0.073 0 0
1 83 LYS QB 66 no 90.0 97.5 0.084 0.086 0.002 5 0 no 0.197 0 0
1 84 GLU QG 65 no 85.0 82.3 0.283 0.344 0.061 5 0 no 0.580 0 2
1 86 LYS QB 64 no 10.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 86 LYS QD 73 no 100.0 99.8 1.907 1.911 0.004 5 1 no 0.134 0 0
1 86 LYS QE 116 no 5.0 99.7 0.029 0.029 0.000 1 0 no 0.027 0 0
1 87 LEU QB 102 no 5.0 100.0 0.004 0.004 0.000 3 2 no 0.000 0 0
1 87 LEU QD 25 no 100.0 100.0 2.049 2.050 0.001 11 5 no 0.045 0 0
1 88 SER QB 44 no 80.0 94.1 0.356 0.379 0.023 7 0 no 0.382 0 0
1 90 GLY QA 83 no 100.0 20.8 0.015 0.072 0.057 4 0 no 0.790 0 1
1 91 SER QB 32 no 100.0 100.0 4.642 4.644 0.002 9 1 no 0.076 0 0
1 93 PHE QB 94 no 25.0 100.0 0.017 0.017 0.000 3 0 no 0.000 0 0
1 95 GLU QG 115 no 60.0 100.0 0.560 0.560 0.000 1 0 no 0.036 0 0
1 96 ILE QG 82 no 100.0 99.7 0.455 0.456 0.002 4 0 no 0.055 0 0
1 97 CYS QB 93 no 60.0 99.3 0.142 0.143 0.001 3 0 no 0.079 0 0
1 98 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 98 LEU QD 4 no 100.0 99.9 10.985 11.001 0.016 24 4 no 0.141 0 0
1 99 LEU QB 100 no 55.0 91.1 0.008 0.009 0.001 3 1 no 0.071 0 0
1 99 LEU QD 72 no 100.0 100.0 3.418 3.418 0.000 5 1 no 0.038 0 0
1 103 ARG QG 114 no 15.0 99.9 0.071 0.071 0.000 1 0 no 0.028 0 0
1 108 VAL QG 5 no 100.0 100.0 12.214 12.219 0.005 23 2 no 0.090 0 0
1 109 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 109 ARG QD 62 no 60.0 22.4 0.191 0.854 0.662 5 0 yes 1.283 5 16
1 109 ARG QG 59 no 85.0 98.9 0.041 0.041 0.000 6 1 no 0.045 0 0
1 111 ASP QB 30 no 100.0 99.7 0.005 0.005 0.000 9 0 no 0.095 0 0
1 113 TYR QB 81 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.109 0 0
1 114 CYS QB 18 no 70.0 99.2 1.275 1.285 0.011 14 3 no 0.160 0 0
1 115 ARG QB 76 no 95.0 99.8 0.730 0.731 0.001 5 3 no 0.076 0 0
1 115 ARG QD 41 no 100.0 99.7 0.964 0.967 0.003 8 2 no 0.098 0 0
1 116 LEU QB 89 no 100.0 100.0 0.359 0.359 0.000 4 2 no 0.026 0 0
1 116 LEU QD 2 no 100.0 99.2 26.373 26.593 0.220 29 7 yes 1.078 2 5
1 117 TYR QB 35 no 80.0 99.6 1.375 1.380 0.005 9 3 no 0.098 0 0
1 119 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 SER QB 43 no 65.0 99.9 0.445 0.446 0.001 7 0 no 0.062 0 0
1 121 VAL QG 7 no 100.0 99.6 7.464 7.492 0.028 20 6 no 0.172 0 0
1 122 ASP QB 48 no 100.0 80.8 1.283 1.587 0.304 7 1 yes 1.748 2 2
1 123 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 123 ASN QD 58 no 30.0 60.8 0.250 0.411 0.161 6 1 yes 1.226 3 4
1 124 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 125 ASN QB 40 no 90.0 98.0 0.155 0.158 0.003 8 2 no 0.096 0 0
1 125 ASN QD 27 no 95.0 92.6 0.067 0.073 0.005 11 6 no 0.096 0 0
1 126 GLU QB 57 no 40.0 99.4 0.648 0.652 0.004 6 1 no 0.107 0 0
1 126 GLU QG 80 no 100.0 99.5 0.659 0.662 0.003 4 0 no 0.156 0 0
1 127 VAL QG 3 no 100.0 100.0 24.484 24.492 0.007 24 4 no 0.107 0 0
1 128 LEU QB 19 no 100.0 100.0 2.123 2.123 0.000 12 3 no 0.043 0 0
1 128 LEU QD 6 no 100.0 99.0 2.018 2.039 0.021 23 6 no 0.312 0 0
1 129 GLU QB 99 no 85.0 96.5 0.188 0.195 0.007 3 1 no 0.204 0 0
1 129 GLU QG 98 no 15.0 47.4 0.007 0.015 0.008 3 1 no 0.204 0 0
1 130 GLU QB 74 no 70.0 96.9 0.073 0.076 0.002 5 2 no 0.076 0 0
1 130 GLU QG 42 no 100.0 98.6 0.625 0.634 0.009 8 3 no 0.122 0 0
1 131 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 PRO QD 29 no 90.0 65.6 0.000 0.000 0.000 9 0 no 0.041 0 0
1 132 PRO QG 113 no 100.0 100.0 0.504 0.504 0.000 1 0 no 0.000 0 0
1 133 MET QB 71 no 100.0 99.7 0.004 0.004 0.000 5 1 no 0.015 0 0
1 133 MET QG 22 no 90.0 99.8 1.258 1.261 0.003 11 1 no 0.116 0 0
1 135 ARG QB 91 no 15.0 99.7 0.035 0.035 0.000 3 0 no 0.030 0 0
1 135 ARG QG 90 no 75.0 83.2 0.001 0.001 0.000 3 0 no 0.096 0 0
1 138 PHE QB 20 no 100.0 100.0 3.239 3.240 0.001 12 4 no 0.036 0 0
1 139 GLU QB 78 no 100.0 93.9 0.001 0.001 0.000 4 0 no 0.074 0 0
1 139 GLU QG 28 no 100.0 99.8 2.550 2.554 0.004 9 0 no 0.093 0 0
1 141 VAL QG 16 no 100.0 100.0 20.141 20.144 0.003 14 2 no 0.065 0 0
1 145 ARG QB 108 no 35.0 98.7 0.287 0.291 0.004 2 1 no 0.108 0 0
1 146 LEU QD 112 no 85.0 99.8 0.429 0.430 0.001 1 0 no 0.092 0 0
1 148 ARG QB 111 no 45.0 97.3 0.004 0.004 0.000 1 0 no 0.036 0 0
1 149 ILE QG 39 no 80.0 98.5 1.206 1.224 0.019 8 0 no 0.267 0 0
1 151 LYS QB 77 no 20.0 83.5 0.014 0.017 0.003 4 0 no 0.082 0 0
1 155 ILE QG 61 no 100.0 100.0 0.949 0.949 0.000 5 0 no 0.023 0 0
1 156 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 157 LEU QD 110 no 100.0 100.0 6.904 6.904 0.000 2 2 no 0.031 0 0
1 158 HIS QB 88 no 65.0 84.0 0.002 0.002 0.000 4 2 no 0.031 0 0
stop_
save_
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