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 |
|
|
515214 |
2lf3   |
17737 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.984
_Stereo_assign_list.Total_e_high_states 399.866
_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 4 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 9 ARG QG 101 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.319 0 0
1 10 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ARG QB 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 14 ILE QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 15 ASN QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ASN QD 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 LEU QD 95 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.113 0 0
1 17 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 MET QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 ASN QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 VAL QG 90 no 100.0 100.0 4.502 4.503 0.001 10 0 no 0.140 0 0
1 26 MET QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ASN QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 107 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 29 ARG QB 99 no 100.0 98.2 0.513 0.523 0.009 8 0 no 0.221 0 0
1 31 ASN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ASN QD 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLU QG 23 no 85.0 100.0 0.807 0.807 0.000 24 4 no 0.059 0 0
1 35 ASP QB 57 no 95.0 98.3 1.081 1.100 0.019 17 2 no 0.179 0 0
1 38 LEU QB 13 no 100.0 98.8 3.259 3.300 0.041 29 10 no 0.223 0 0
1 38 LEU QD 6 no 100.0 99.9 13.333 13.353 0.020 43 14 no 0.179 0 0
1 39 GLN QB 77 no 100.0 99.7 2.943 2.952 0.008 14 6 no 0.141 0 0
1 39 GLN QE 73 no 100.0 100.0 0.151 0.151 0.000 15 9 no 0.000 0 0
1 39 GLN QG 35 no 100.0 99.7 3.728 3.739 0.011 21 4 no 0.179 0 0
1 41 LEU QB 11 no 100.0 100.0 4.474 4.476 0.001 30 13 no 0.086 0 0
1 41 LEU QD 3 no 100.0 99.9 24.063 24.076 0.013 54 22 no 0.122 0 0
1 43 GLN QB 105 no 100.0 100.0 0.889 0.889 0.000 7 3 no 0.000 0 0
1 43 GLN QE 122 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.062 0 0
1 43 GLN QG 51 no 100.0 99.1 1.692 1.708 0.016 18 5 no 0.185 0 0
1 44 ASN QB 15 no 100.0 100.0 7.918 7.922 0.004 27 7 no 0.136 0 0
1 44 ASN QD 17 no 100.0 99.6 1.753 1.760 0.007 27 10 no 0.168 0 0
1 45 GLY QA 104 no 100.0 99.8 1.266 1.268 0.003 7 3 no 0.087 0 0
1 46 ILE QG 19 no 100.0 99.3 5.035 5.070 0.035 26 13 no 0.201 0 0
1 47 ASN QB 93 no 100.0 100.0 0.685 0.685 0.000 10 2 no 0.000 0 0
1 47 ASN QD 54 no 95.0 100.0 0.860 0.861 0.000 18 8 no 0.063 0 0
1 48 MET QB 53 no 100.0 99.0 1.579 1.595 0.017 18 8 no 0.185 0 0
1 48 MET QG 60 no 100.0 100.0 0.397 0.397 0.000 17 8 no 0.000 0 0
1 49 GLU QB 89 no 100.0 100.0 0.823 0.823 0.000 11 5 no 0.061 0 0
1 49 GLU QG 72 no 100.0 99.2 0.382 0.385 0.003 15 7 no 0.107 0 0
1 50 ASP QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 9 no 100.0 99.6 2.149 2.157 0.008 35 15 no 0.141 0 0
1 51 LEU QD 8 no 100.0 100.0 26.601 26.612 0.010 43 19 no 0.201 0 0
1 52 ARG QB 43 no 100.0 99.9 0.823 0.824 0.001 21 11 no 0.120 0 0
1 52 ARG QD 28 no 100.0 97.2 1.053 1.082 0.030 23 9 no 0.276 0 0
1 52 ARG QG 58 no 100.0 99.9 3.145 3.148 0.003 17 7 no 0.146 0 0
1 55 LEU QB 26 no 100.0 99.7 2.447 2.454 0.007 24 10 no 0.134 0 0
1 55 LEU QD 10 no 100.0 100.0 5.610 5.610 0.000 33 17 no 0.038 0 0
1 56 GLU QB 59 no 100.0 99.1 0.180 0.182 0.002 17 8 no 0.118 0 0
1 56 GLU QG 21 no 100.0 99.7 5.983 5.999 0.016 25 7 no 0.222 0 0
1 58 TYR QB 45 no 100.0 99.9 1.163 1.164 0.002 20 7 no 0.095 0 0
1 59 ILE QG 47 no 95.0 75.5 0.155 0.206 0.051 19 5 no 0.251 0 0
1 60 VAL QG 12 no 100.0 99.9 17.043 17.068 0.024 29 6 no 0.191 0 0
1 61 TRP QB 37 no 100.0 100.0 0.432 0.432 0.000 21 6 no 0.028 0 0
1 62 LEU QB 86 no 100.0 100.0 1.028 1.028 0.000 12 4 no 0.000 0 0
1 62 LEU QD 7 no 100.0 100.0 24.641 24.647 0.006 43 17 no 0.128 0 0
1 63 ARG QB 68 no 100.0 100.0 2.194 2.194 0.000 15 5 no 0.067 0 0
1 63 ARG QD 85 no 100.0 0.0 0.000 0.004 0.004 12 4 no 0.149 0 0
1 63 ARG QG 113 no 10.0 100.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 64 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 103 no 100.0 98.6 0.323 0.327 0.005 7 2 no 0.140 0 0
1 65 ILE QG 65 no 100.0 97.1 0.167 0.172 0.005 16 5 no 0.160 0 0
1 66 PRO QB 66 no 100.0 99.4 1.203 1.211 0.007 15 2 no 0.205 0 0
1 66 PRO QD 56 no 100.0 100.0 2.231 2.232 0.000 17 1 no 0.065 0 0
1 66 PRO QG 74 no 100.0 100.0 2.194 2.194 0.000 14 2 no 0.009 0 0
1 67 LEU QB 81 no 100.0 100.0 1.686 1.686 0.000 13 5 no 0.046 0 0
1 67 LEU QD 33 no 65.0 99.4 0.201 0.202 0.001 22 9 no 0.086 0 0
1 68 ASP QB 92 no 100.0 99.9 1.618 1.619 0.002 10 2 no 0.127 0 0
1 69 ILE QG 22 no 100.0 99.9 4.055 4.060 0.005 25 9 no 0.107 0 0
1 71 ASN QB 75 no 100.0 100.0 3.439 3.439 0.000 14 4 no 0.000 0 0
1 71 ASN QD 29 no 100.0 99.6 3.639 3.653 0.014 23 10 no 0.150 0 0
1 73 LEU QB 44 no 100.0 99.4 4.386 4.414 0.028 20 7 no 0.214 0 0
1 73 LEU QD 2 no 100.0 99.9 23.751 23.782 0.031 56 26 no 0.190 0 0
1 74 GLU QB 88 no 100.0 100.0 0.615 0.615 0.000 11 4 no 0.043 0 0
1 74 GLU QG 40 no 100.0 99.7 1.731 1.737 0.005 21 7 no 0.118 0 0
1 75 GLY QA 71 no 100.0 100.0 0.074 0.074 0.000 15 7 no 0.000 0 0
1 76 VAL QG 5 no 100.0 99.8 24.557 24.599 0.042 50 21 no 0.227 0 0
1 77 GLY QA 84 no 100.0 99.9 0.682 0.683 0.001 12 4 no 0.063 0 0
1 78 ILE QG 32 no 100.0 98.1 2.877 2.931 0.054 22 9 no 0.214 0 0
1 80 PRO QB 39 no 100.0 98.7 1.054 1.068 0.014 21 7 no 0.160 0 0
1 80 PRO QD 38 no 100.0 99.9 0.779 0.780 0.001 21 7 no 0.078 0 0
1 80 PRO QG 52 no 100.0 100.0 2.389 2.389 0.000 18 6 no 0.000 0 0
1 81 ARG QB 94 no 100.0 100.0 1.084 1.084 0.000 10 4 no 0.039 0 0
1 81 ARG QD 46 no 95.0 99.4 0.315 0.317 0.002 19 4 no 0.099 0 0
1 81 ARG QG 96 no 100.0 99.4 1.204 1.211 0.007 9 1 no 0.212 0 0
1 82 PHE QB 67 no 95.0 99.9 0.620 0.621 0.000 15 4 no 0.056 0 0
1 84 ASN QB 48 no 100.0 97.1 1.032 1.064 0.031 19 9 no 0.195 0 0
1 84 ASN QD 42 no 100.0 99.3 1.212 1.221 0.009 21 10 no 0.133 0 0
1 85 PRO QB 80 no 70.0 85.7 0.011 0.013 0.002 13 5 no 0.108 0 0
1 85 PRO QD 79 no 100.0 93.6 0.241 0.257 0.016 14 8 no 0.195 0 0
1 85 PRO QG 87 no 100.0 100.0 2.272 2.273 0.000 12 7 no 0.026 0 0
1 86 GLU QB 112 no 100.0 99.9 1.783 1.784 0.001 6 3 no 0.111 0 0
1 87 GLU QB 78 no 80.0 86.0 0.007 0.009 0.001 14 8 no 0.149 0 0
1 89 LYS QB 50 no 100.0 99.4 2.338 2.353 0.014 18 4 no 0.184 0 0
1 89 LYS QG 27 no 100.0 99.9 3.419 3.421 0.002 23 2 no 0.108 0 0
1 90 VAL QG 18 no 100.0 99.9 15.357 15.377 0.020 26 9 no 0.226 0 0
1 91 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.074 0 0
1 92 ASN QB 16 no 100.0 95.8 1.495 1.560 0.065 27 10 no 0.226 0 0
1 92 ASN QD 36 no 100.0 99.6 1.239 1.244 0.005 21 6 no 0.121 0 0
1 93 PRO QB 76 no 100.0 99.5 3.951 3.971 0.020 14 6 no 0.177 0 0
1 93 PRO QD 70 no 100.0 99.5 6.864 6.899 0.035 15 7 no 0.226 0 0
1 93 PRO QG 91 no 100.0 99.8 2.012 2.016 0.004 10 2 no 0.121 0 0
1 94 LEU QB 41 no 100.0 100.0 0.088 0.088 0.000 21 10 no 0.021 0 0
1 94 LEU QD 1 no 100.0 99.9 41.171 41.212 0.041 69 29 no 0.227 0 0
1 95 MET QB 34 no 100.0 99.7 4.356 4.369 0.012 21 4 no 0.163 0 0
1 95 MET QG 49 no 90.0 97.9 0.605 0.618 0.013 18 4 no 0.197 0 0
1 96 ASN QB 24 no 100.0 100.0 0.842 0.842 0.000 24 5 no 0.000 0 0
1 96 ASN QD 31 no 100.0 99.9 3.936 3.941 0.005 22 8 no 0.197 0 0
1 97 LEU QB 30 no 100.0 100.0 1.132 1.132 0.000 22 8 no 0.000 0 0
1 97 LEU QD 14 no 100.0 99.9 3.932 3.936 0.004 27 5 no 0.126 0 0
1 99 SER QB 97 no 100.0 99.5 0.853 0.857 0.004 9 3 no 0.113 0 0
1 101 LEU QB 25 no 100.0 100.0 0.803 0.804 0.000 24 9 no 0.048 0 0
1 101 LEU QD 4 no 100.0 100.0 19.446 19.450 0.004 54 26 no 0.121 0 0
1 102 LYS QB 64 no 100.0 99.7 2.381 2.389 0.008 16 3 no 0.154 0 0
1 102 LYS QG 82 no 65.0 97.6 0.087 0.089 0.002 12 1 no 0.156 0 0
1 103 ARG QB 63 no 100.0 100.0 2.907 2.908 0.001 16 3 no 0.068 0 0
1 103 ARG QD 83 no 100.0 0.0 0.000 0.024 0.024 12 4 no 0.302 0 0
1 103 ARG QG 61 no 100.0 99.7 3.189 3.200 0.010 16 1 no 0.198 0 0
1 104 ARG QB 69 no 100.0 99.9 2.738 2.741 0.002 15 7 no 0.162 0 0
1 104 ARG QD 55 no 100.0 99.7 1.249 1.254 0.004 18 9 no 0.156 0 0
1 104 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LEU QB 98 no 100.0 100.0 0.046 0.046 0.000 9 4 no 0.000 0 0
1 105 LEU QD 20 no 100.0 99.7 2.228 2.235 0.008 26 18 no 0.152 0 0
1 106 ASP QB 62 no 100.0 0.0 0.000 0.010 0.010 16 2 no 0.176 0 0
stop_
save_
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