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 |
|
|
435999 |
2k01   |
15633 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k01
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.943
_Stereo_assign_list.Total_e_high_states 117.921
_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 10 ARG QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 CYS QB 128 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 12 PRO QB 127 no 15.0 99.3 0.003 0.003 0.000 2 0 no 0.016 0 0
1 14 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 15 PHE QB 124 no 45.0 61.5 0.001 0.001 0.000 2 0 no 0.064 0 0
1 16 PHE QB 62 no 55.0 97.7 0.006 0.006 0.000 9 0 no 0.049 0 0
1 17 GLU QB 26 no 15.0 58.1 0.001 0.001 0.001 15 2 no 0.070 0 0
1 22 ARG QB 61 no 100.0 100.0 0.352 0.352 0.000 9 0 no 0.000 0 0
1 22 ARG QG 32 no 100.0 99.4 0.317 0.319 0.002 14 0 no 0.122 0 0
1 24 ASN QB 28 no 100.0 99.8 2.469 2.474 0.006 15 4 no 0.119 0 0
1 24 ASN QD 58 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.079 0 0
1 26 LYS QB 42 no 100.0 99.5 0.598 0.601 0.003 12 3 no 0.062 0 0
1 26 LYS QG 48 no 100.0 99.8 1.779 1.782 0.003 11 3 no 0.062 0 0
1 27 HIS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 28 LEU QB 22 no 100.0 99.3 2.622 2.639 0.017 17 4 no 0.133 0 0
1 28 LEU QD 2 no 100.0 0.0 0.000 0.021 0.021 30 10 no 0.166 0 0
1 29 LYS QD 115 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.135 0 0
1 29 LYS QE 94 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 29 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 ILE QG 46 no 100.0 99.2 1.357 1.368 0.011 11 0 no 0.111 0 0
1 31 LEU QB 40 no 100.0 99.6 3.053 3.065 0.012 13 6 no 0.185 0 0
1 31 LEU QD 82 no 100.0 0.0 0.000 0.011 0.011 8 4 no 0.185 0 0
1 32 ASN QB 106 no 95.0 100.0 0.594 0.594 0.000 5 0 no 0.043 0 0
1 32 ASN QD 114 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.109 0 0
1 36 CYS QB 56 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.050 0 0
1 38 CYS QB 81 no 5.0 100.0 0.002 0.002 0.000 8 4 no 0.000 0 0
1 39 GLN QB 36 no 100.0 99.7 2.196 2.203 0.008 14 6 no 0.130 0 0
1 39 GLN QE 80 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.079 0 0
1 39 GLN QG 21 no 95.0 99.9 0.373 0.373 0.000 17 4 no 0.071 0 0
1 41 VAL QG 6 no 100.0 99.4 4.672 4.700 0.028 22 5 no 0.213 0 0
1 43 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 43 ARG QG 102 no 5.0 0.0 0.000 0.021 0.021 6 4 no 0.205 0 0
1 44 LEU QB 16 no 100.0 99.4 6.510 6.548 0.038 18 8 no 0.221 0 0
1 44 LEU QD 18 no 100.0 0.0 0.000 0.005 0.005 18 10 no 0.144 0 0
1 48 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ARG QD 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.140 0 0
1 49 ARG QG 92 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.149 0 0
1 50 GLN QG 38 no 0.0 0.0 0.000 0.024 0.024 14 8 no 0.213 0 0
1 51 VAL QG 52 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.044 0 0
1 52 CYS QB 86 no 100.0 98.6 0.588 0.597 0.008 7 1 no 0.158 0 0
1 53 ILE QG 10 no 100.0 99.3 1.079 1.087 0.008 20 0 no 0.110 0 0
1 54 ASP QB 76 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.105 0 0
1 55 PRO QB 88 no 70.0 93.5 0.069 0.074 0.005 7 2 no 0.108 0 0
1 55 PRO QG 100 no 100.0 99.8 3.352 3.359 0.007 6 3 no 0.161 0 0
1 56 LYS QG 72 no 0.0 0.0 0.000 0.007 0.007 8 0 no 0.115 0 0
1 57 LEU QB 30 no 100.0 98.5 0.084 0.085 0.001 15 5 no 0.058 0 0
1 57 LEU QD 8 no 100.0 99.9 11.592 11.605 0.013 21 5 no 0.131 0 0
1 59 TRP QB 105 no 100.0 97.2 0.074 0.076 0.002 5 0 no 0.067 0 0
1 60 ILE QG 4 no 100.0 99.7 2.151 2.158 0.007 23 8 no 0.109 0 0
1 61 GLN QB 34 no 100.0 100.0 1.473 1.473 0.001 14 3 no 0.092 0 0
1 61 GLN QE 55 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.203 0 0
1 62 GLU QB 84 no 100.0 99.6 0.324 0.325 0.001 7 0 no 0.059 0 0
1 62 GLU QG 71 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.078 0 0
1 63 TYR QB 12 no 100.0 97.5 2.865 2.940 0.075 18 4 no 0.292 0 0
1 64 LEU QB 64 no 100.0 99.1 2.089 2.107 0.019 9 4 no 0.185 0 0
1 64 LEU QD 14 no 100.0 99.8 4.292 4.302 0.010 18 6 no 0.165 0 0
1 65 GLU QB 70 no 85.0 94.9 0.046 0.048 0.002 8 0 no 0.131 0 0
1 65 GLU QG 50 no 100.0 98.3 0.927 0.944 0.016 10 0 no 0.259 0 0
1 67 CYS QB 24 no 100.0 87.7 0.114 0.131 0.016 16 8 no 0.179 0 0
1 68 LEU QB 44 no 100.0 99.5 0.358 0.360 0.002 12 4 no 0.077 0 0
1 68 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 69 ASN QB 112 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.186 0 0
1 69 ASN QD 97 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.092 0 0
2 10 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 CYS QB 122 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 PRO QB 121 no 30.0 97.0 0.008 0.008 0.000 2 0 no 0.055 0 0
2 14 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
2 15 PHE QB 118 no 50.0 58.0 0.001 0.002 0.001 2 0 no 0.060 0 0
2 16 PHE QB 60 no 45.0 99.0 0.004 0.004 0.000 9 0 no 0.027 0 0
2 17 GLU QB 25 no 20.0 69.7 0.001 0.002 0.001 15 2 no 0.079 0 0
2 22 ARG QB 59 no 100.0 100.0 0.385 0.385 0.000 9 0 no 0.008 0 0
2 22 ARG QG 31 no 100.0 99.8 0.299 0.299 0.001 14 0 no 0.070 0 0
2 24 ASN QB 27 no 100.0 99.8 2.291 2.294 0.004 15 4 no 0.125 0 0
2 24 ASN QD 57 no 100.0 0.0 0.000 0.002 0.002 10 6 no 0.080 0 0
2 26 LYS QB 41 no 100.0 99.5 0.538 0.541 0.003 12 3 no 0.057 0 0
2 26 LYS QG 47 no 100.0 99.8 1.844 1.847 0.003 11 3 no 0.057 0 0
2 27 HIS QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.015 0 0
2 28 LEU QB 20 no 100.0 99.4 2.663 2.679 0.016 17 4 no 0.128 0 0
2 28 LEU QD 1 no 95.0 0.0 0.000 0.023 0.023 30 10 no 0.178 0 0
2 29 LYS QD 110 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.139 0 0
2 29 LYS QE 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
2 29 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.073 0 0
2 30 ILE QG 45 no 100.0 99.2 1.322 1.333 0.011 11 0 no 0.098 0 0
2 31 LEU QB 39 no 100.0 99.7 3.054 3.062 0.009 13 6 no 0.182 0 0
2 31 LEU QD 79 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.182 0 0
2 32 ASN QB 104 no 90.0 100.0 0.441 0.441 0.000 5 0 no 0.026 0 0
2 32 ASN QD 109 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.137 0 0
2 36 CYS QB 54 no 0.0 0.0 0.000 0.001 0.001 10 4 no 0.074 0 0
2 38 CYS QB 78 no 10.0 93.3 0.002 0.002 0.000 8 4 no 0.055 0 0
2 39 GLN QB 35 no 100.0 99.6 2.257 2.265 0.008 14 6 no 0.123 0 0
2 39 GLN QE 77 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.080 0 0
2 39 GLN QG 19 no 100.0 100.0 0.338 0.338 0.000 17 4 no 0.036 0 0
2 41 VAL QG 5 no 100.0 99.5 4.803 4.827 0.023 22 5 no 0.154 0 0
2 43 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
2 43 ARG QG 101 no 100.0 0.0 0.000 0.017 0.017 6 4 no 0.206 0 0
2 44 LEU QB 15 no 100.0 99.6 6.576 6.604 0.028 18 8 no 0.181 0 0
2 44 LEU QD 17 no 100.0 0.0 0.000 0.004 0.004 18 10 no 0.149 0 0
2 48 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 49 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
2 49 ARG QG 89 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.187 0 0
2 50 GLN QG 37 no 95.0 0.0 0.000 0.021 0.021 14 8 no 0.206 0 0
2 51 VAL QG 51 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
2 52 CYS QB 85 no 100.0 98.8 0.694 0.703 0.008 7 1 no 0.133 0 0
2 53 ILE QG 9 no 100.0 99.3 1.054 1.061 0.008 20 0 no 0.131 0 0
2 54 ASP QB 75 no 100.0 0.0 0.000 0.005 0.005 8 2 no 0.095 0 0
2 55 PRO QB 87 no 85.0 94.5 0.073 0.078 0.004 7 2 no 0.112 0 0
2 55 PRO QG 99 no 100.0 99.8 3.324 3.330 0.006 6 3 no 0.121 0 0
2 56 LYS QG 67 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.127 0 0
2 57 LEU QB 29 no 100.0 98.4 0.082 0.083 0.001 15 5 no 0.060 0 0
2 57 LEU QD 7 no 100.0 99.9 11.666 11.680 0.015 21 5 no 0.130 0 0
2 59 TRP QB 103 no 100.0 96.7 0.071 0.073 0.002 5 0 no 0.064 0 0
2 60 ILE QG 3 no 100.0 99.7 2.306 2.313 0.007 23 8 no 0.101 0 0
2 61 GLN QB 33 no 100.0 100.0 1.452 1.453 0.000 14 3 no 0.069 0 0
2 61 GLN QE 53 no 100.0 0.0 0.000 0.021 0.021 10 4 no 0.179 0 0
2 62 GLU QB 83 no 100.0 99.5 0.368 0.370 0.002 7 0 no 0.095 0 0
2 62 GLU QG 66 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.083 0 0
2 63 TYR QB 11 no 100.0 97.3 2.807 2.884 0.077 18 4 no 0.305 0 0
2 64 LEU QB 63 no 100.0 98.9 2.126 2.149 0.023 9 4 no 0.204 0 0
2 64 LEU QD 13 no 100.0 99.8 4.206 4.213 0.007 18 6 no 0.146 0 0
2 65 GLU QB 65 no 90.0 94.6 0.048 0.051 0.003 8 0 no 0.109 0 0
2 65 GLU QG 49 no 100.0 97.7 0.918 0.940 0.021 10 0 no 0.237 0 0
2 67 CYS QB 23 no 100.0 87.2 0.114 0.131 0.017 16 8 no 0.203 0 0
2 68 LEU QB 43 no 100.0 99.4 0.460 0.463 0.003 12 4 no 0.101 0 0
2 68 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.005 0 0
2 69 ASN QB 107 no 100.0 0.0 0.000 0.018 0.018 4 0 no 0.196 0 0
2 69 ASN QD 95 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.186 0 0
stop_
save_
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