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 |
|
|
550865 |
2lyc   |
18717 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lyc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.4
_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 3.416
_Stereo_assign_list.Total_e_high_states 173.774
_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 3 ASP QB 120 no 5.0 95.1 0.001 0.001 0.000 4 0 no 0.024 0 0
1 4 ILE QG 89 no 100.0 96.1 0.000 0.000 0.000 5 0 no 0.031 0 0
1 5 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QD 119 no 70.0 99.8 0.155 0.155 0.000 4 0 no 0.052 0 0
1 5 ARG QG 48 no 100.0 96.1 1.817 1.891 0.074 7 0 no 0.278 0 0
1 6 ILE QG 130 no 100.0 100.0 0.036 0.036 0.000 3 0 no 0.313 0 0
1 7 VAL QG 30 no 100.0 99.9 5.070 5.078 0.007 9 1 no 0.153 0 0
1 9 GLN QB 118 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLN QG 117 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 10 ILE QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ASP QB 115 no 100.0 97.9 0.182 0.186 0.004 4 0 no 0.192 0 0
1 13 GLU QB 67 no 100.0 100.0 1.092 1.092 0.000 6 0 no 0.019 0 0
1 13 GLU QG 114 no 100.0 100.0 0.469 0.469 0.000 4 0 no 0.005 0 0
1 14 GLU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLU QG 88 no 100.0 99.8 1.204 1.206 0.003 5 0 no 0.115 0 0
1 15 PHE QB 8 no 95.0 97.3 0.024 0.025 0.001 15 2 no 0.063 0 0
1 16 LYS QB 66 no 90.0 88.6 0.770 0.869 0.099 6 0 no 0.452 0 0
1 16 LYS QE 148 no 90.0 100.0 0.721 0.721 0.000 1 0 no 0.021 0 0
1 16 LYS QG 65 no 25.0 98.2 0.271 0.276 0.005 6 0 no 0.218 0 0
1 20 LYS QB 87 no 15.0 99.1 0.006 0.006 0.000 5 0 no 0.034 0 0
1 20 LYS QG 113 no 5.0 52.6 0.001 0.001 0.001 4 0 no 0.109 0 0
1 21 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLN QB 147 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.181 0 0
1 22 GLN QG 86 no 100.0 99.1 0.310 0.312 0.003 5 0 no 0.094 0 0
1 23 LEU QB 64 no 100.0 99.4 1.163 1.171 0.007 6 0 no 0.098 0 0
1 23 LEU QD 6 no 100.0 95.7 3.314 3.464 0.150 16 1 no 0.400 0 0
1 24 GLY QA 40 no 85.0 36.9 0.000 0.001 0.001 8 0 no 0.058 0 0
1 26 LEU QB 111 no 100.0 84.7 0.004 0.005 0.001 4 0 no 0.067 0 0
1 26 LEU QD 5 no 100.0 98.9 10.900 11.026 0.126 17 1 no 0.343 0 0
1 28 LEU QB 110 no 90.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
1 28 LEU QD 15 no 100.0 98.8 5.580 5.648 0.068 12 2 no 0.288 0 0
1 29 GLU QB 63 no 100.0 100.0 0.009 0.009 0.000 6 0 no 0.111 0 0
1 29 GLU QG 85 no 100.0 96.9 2.274 2.347 0.072 5 0 no 0.282 0 0
1 30 MET QB 109 no 100.0 100.0 0.303 0.303 0.000 4 0 no 0.000 0 0
1 30 MET QG 108 no 20.0 42.6 0.002 0.004 0.002 4 0 no 0.109 0 0
1 31 MET QB 62 no 100.0 90.4 0.000 0.000 0.000 6 0 no 0.053 0 0
1 31 MET QG 39 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.075 0 0
1 32 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 GLU QG 60 no 100.0 89.3 0.146 0.163 0.017 6 0 no 0.188 0 0
1 34 ILE QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 VAL QG 10 no 100.0 98.3 9.673 9.841 0.168 14 2 no 0.359 0 0
1 36 SER QB 107 no 100.0 99.6 1.733 1.741 0.007 4 0 no 0.167 0 0
1 37 LYS QB 129 yes 100.0 100.0 0.147 0.147 0.000 3 0 no 0.000 0 0
1 37 LYS QD 142 no 95.0 97.5 1.900 1.949 0.050 2 0 no 0.390 0 0
1 37 LYS QG 128 no 90.0 31.4 0.092 0.292 0.201 3 0 no 0.612 0 8
1 39 ASP QB 38 no 100.0 85.6 0.155 0.181 0.026 8 0 no 0.328 0 0
1 40 ASP QB 37 no 100.0 94.8 2.090 2.205 0.115 8 0 no 0.403 0 0
1 41 PHE QB 19 no 65.0 68.6 0.034 0.050 0.016 11 1 no 0.283 0 0
1 42 LEU QB 59 no 100.0 99.7 1.071 1.075 0.004 6 0 no 0.140 0 0
1 42 LEU QD 4 no 100.0 98.9 16.567 16.749 0.182 21 4 no 0.485 0 0
1 43 MET QB 47 no 95.0 84.3 0.079 0.094 0.015 7 0 no 0.184 0 0
1 43 MET QG 106 no 75.0 99.7 0.910 0.913 0.003 4 0 no 0.096 0 0
1 44 LYS QB 105 no 95.0 98.0 2.959 3.018 0.059 4 0 no 0.699 0 1
1 44 LYS QD 141 no 95.0 96.8 0.181 0.187 0.006 2 0 no 0.151 0 0
1 46 SER QB 36 no 100.0 45.4 0.006 0.013 0.007 8 0 no 0.183 0 0
1 47 LYS QB 46 no 100.0 98.7 3.878 3.931 0.052 7 0 no 0.235 0 0
1 47 LYS QG 58 no 95.0 99.0 1.095 1.106 0.011 6 0 no 0.318 0 0
1 49 LEU QB 84 no 100.0 100.0 0.601 0.601 0.000 5 0 no 0.000 0 0
1 49 LEU QD 18 no 100.0 99.4 7.729 7.777 0.048 11 1 no 0.256 0 0
1 50 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 LYS QB 104 no 100.0 99.0 2.827 2.855 0.028 4 0 no 0.196 0 0
1 51 LYS QD 140 no 95.0 68.8 0.002 0.003 0.001 2 0 no 0.217 0 0
1 51 LYS QG 82 no 100.0 94.6 0.242 0.256 0.014 5 0 no 0.239 0 0
1 53 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QB 81 no 100.0 100.0 0.593 0.593 0.000 5 0 no 0.034 0 0
1 54 LYS QG 139 no 55.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
1 56 LEU QB 102 no 100.0 99.9 0.192 0.192 0.000 4 0 no 0.045 0 0
1 56 LEU QD 68 no 100.0 98.6 0.953 0.967 0.014 6 1 no 0.243 0 0
1 58 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 SER QB 57 no 80.0 100.0 0.016 0.016 0.000 6 0 no 0.007 0 0
1 60 ASP QB 28 no 100.0 98.1 0.662 0.675 0.012 9 0 no 0.210 0 0
1 61 ARG QB 45 no 100.0 87.7 0.681 0.776 0.096 7 0 no 0.314 0 0
1 61 ARG QD 99 no 100.0 97.6 0.059 0.061 0.001 4 0 no 0.081 0 0
1 61 ARG QG 138 no 95.0 97.8 0.287 0.293 0.006 2 0 no 0.224 0 0
1 62 GLU QB 56 no 85.0 81.8 0.635 0.777 0.142 6 0 no 0.544 0 3
1 62 GLU QG 127 no 70.0 98.3 0.347 0.353 0.006 3 0 no 0.170 0 0
1 63 VAL QG 3 no 100.0 95.7 5.713 5.968 0.255 21 1 no 0.572 0 1
1 64 LEU QB 80 no 60.0 36.5 0.005 0.013 0.008 5 0 no 0.506 0 1
1 64 LEU QD 14 no 100.0 98.8 3.768 3.816 0.048 12 2 no 0.304 0 0
1 65 ASP QB 35 no 100.0 97.4 0.136 0.139 0.004 8 0 no 0.165 0 0
1 66 ASN QB 17 no 70.0 100.0 0.031 0.031 0.000 11 0 no 0.008 0 0
1 67 TRP QB 126 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 ARG QD 98 no 100.0 98.4 0.948 0.964 0.016 4 0 no 0.203 0 0
1 69 GLU QG 137 no 65.0 99.8 0.739 0.741 0.001 2 0 no 0.075 0 0
1 70 LEU QB 125 no 65.0 24.9 0.001 0.006 0.004 3 0 no 0.104 0 0
1 70 LEU QD 11 no 100.0 96.0 2.463 2.565 0.102 13 1 no 0.483 0 0
1 72 MET QB 79 no 95.0 82.7 0.056 0.068 0.012 5 0 no 0.321 0 0
1 72 MET QG 97 no 35.0 38.8 0.004 0.009 0.006 4 0 no 0.309 0 0
1 73 LYS QB 96 no 95.0 98.5 0.006 0.006 0.000 4 0 no 0.138 0 0
1 73 LYS QG 95 no 70.0 88.2 0.037 0.042 0.005 4 0 no 0.127 0 0
1 76 LYS QB 94 no 5.0 93.4 0.001 0.001 0.000 4 0 no 0.027 0 0
1 76 LYS QD 136 no 30.0 98.7 0.008 0.008 0.000 2 0 no 0.042 0 0
1 77 ARG QG 135 no 15.0 98.3 0.013 0.014 0.000 2 0 no 0.066 0 0
1 78 LEU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 LEU QD 1 no 100.0 99.7 15.945 15.989 0.044 23 6 no 0.235 0 0
1 82 LEU QB 93 no 25.0 100.0 0.027 0.027 0.000 4 0 no 0.000 0 0
1 82 LEU QD 21 no 100.0 99.9 2.065 2.068 0.002 11 2 no 0.139 0 0
1 83 PHE QB 20 no 70.0 100.0 0.039 0.039 0.000 11 2 no 0.000 0 0
1 84 PHE QB 25 no 55.0 95.9 0.029 0.031 0.001 10 2 no 0.133 0 0
1 85 ILE QG 27 no 100.0 97.5 0.009 0.009 0.000 9 0 no 0.228 0 0
1 86 GLU QB 44 no 100.0 98.1 0.038 0.039 0.001 7 0 no 0.282 0 0
1 86 GLU QG 26 no 95.0 68.6 0.005 0.007 0.002 9 0 no 0.119 0 0
1 88 ASP QB 55 no 5.0 95.0 0.005 0.006 0.000 6 0 no 0.062 0 0
1 89 ILE QG 54 no 70.0 55.0 0.022 0.040 0.018 6 0 no 0.296 0 0
1 92 MET QB 124 no 5.0 5.0 0.001 0.021 0.020 3 0 no 0.227 0 0
1 92 MET QG 78 no 90.0 99.1 0.680 0.686 0.006 5 0 no 0.110 0 0
1 93 LEU QB 43 no 95.0 100.0 0.026 0.026 0.000 7 0 no 0.000 0 0
1 93 LEU QD 2 no 100.0 99.7 15.762 15.802 0.040 22 1 no 0.214 0 0
1 94 GLN QB 34 no 40.0 99.3 0.012 0.012 0.000 8 0 no 0.041 0 0
1 94 GLN QG 33 no 100.0 41.5 0.106 0.256 0.150 8 0 no 0.391 0 0
1 95 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 96 ARG QB 76 no 100.0 78.1 0.040 0.051 0.011 5 0 no 0.431 0 0
1 96 ARG QD 134 no 55.0 99.3 0.057 0.057 0.000 2 0 no 0.049 0 0
1 96 ARG QG 53 no 95.0 99.9 0.404 0.404 0.000 6 0 no 0.047 0 0
1 97 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LEU QD 9 no 100.0 89.3 2.915 3.266 0.350 14 1 no 0.494 0 0
1 100 SER QB 75 no 10.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 101 PHE QB 16 no 95.0 100.0 0.025 0.025 0.000 11 0 no 0.000 0 0
1 103 LYS QB 42 no 100.0 99.7 3.982 3.993 0.012 7 0 no 0.140 0 0
1 103 LYS QD 133 no 10.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 105 ILE QG 132 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 106 PRO QB 92 no 100.0 88.6 0.086 0.097 0.011 4 0 no 0.450 0 0
1 107 CYS QB 32 no 85.0 89.6 0.019 0.022 0.002 8 0 no 0.164 0 0
1 108 LEU QD 7 no 100.0 99.3 8.893 8.953 0.060 15 1 no 0.335 0 0
1 109 ARG QB 41 yes 95.0 80.8 0.107 0.132 0.025 7 0 no 0.628 0 1
1 109 ARG QD 123 no 5.0 99.0 0.002 0.002 0.000 3 0 no 0.018 0 0
1 109 ARG QG 74 no 10.0 93.1 0.068 0.073 0.005 5 0 no 0.222 0 0
1 110 HIS QB 73 no 100.0 100.0 0.240 0.240 0.000 5 0 no 0.041 0 0
1 112 ARG QD 131 no 15.0 42.7 0.001 0.002 0.001 2 0 no 0.084 0 0
1 113 ARG QG 91 no 100.0 94.2 0.203 0.216 0.013 4 0 no 0.161 0 0
1 114 ILE QG 72 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.026 0 0
1 115 ARG QB 31 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.091 0 0
1 115 ARG QG 51 no 25.0 95.0 0.015 0.016 0.001 6 0 no 0.060 0 0
1 116 GLU QB 24 no 95.0 88.6 0.368 0.416 0.047 10 0 no 0.255 0 0
1 117 GLU QG 71 no 80.0 97.4 0.035 0.036 0.001 5 0 no 0.089 0 0
1 118 ARG QB 50 no 85.0 73.4 0.025 0.033 0.009 6 0 no 0.256 0 0
1 118 ARG QD 122 no 100.0 99.9 1.254 1.255 0.001 3 0 no 0.072 0 0
1 118 ARG QG 121 no 100.0 95.0 1.438 1.514 0.076 3 0 no 0.393 0 0
1 119 CYS QB 23 no 100.0 65.8 0.039 0.059 0.020 10 0 no 0.178 0 0
1 120 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 LEU QB 22 no 100.0 98.9 3.191 3.226 0.035 10 0 no 0.247 0 0
1 122 LEU QD 29 no 100.0 98.1 2.018 2.057 0.039 9 1 no 0.331 0 0
1 124 PHE QB 13 no 100.0 95.0 0.284 0.299 0.015 12 2 no 0.254 0 0
1 125 TYR QB 49 no 100.0 100.0 0.006 0.006 0.000 6 0 no 0.217 0 0
1 126 TYR QB 12 no 100.0 99.9 1.653 1.653 0.001 12 0 no 0.068 0 0
1 128 GLY QA 70 no 95.0 49.5 0.003 0.005 0.003 5 0 no 0.193 0 0
1 129 SER QB 69 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
stop_
save_
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