NMR Restraints Grid
| |
NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
557057 |
2lro   |
18388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lro
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 1.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.940
_Stereo_assign_list.Total_e_high_states 98.772
_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 5 VAL QG 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 GLU QB 89 no 55.0 94.0 0.019 0.020 0.001 3 0 no 0.102 0 0
1 8 LYS QB 138 no 50.0 94.1 0.009 0.009 0.001 2 0 no 0.066 0 0
1 9 MET QB 137 no 55.0 55.3 0.017 0.030 0.013 2 0 no 0.200 0 0
1 10 LEU QB 136 no 5.0 87.7 0.004 0.004 0.001 2 0 no 0.090 0 0
1 10 LEU QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ASP QB 60 no 10.0 95.5 0.135 0.141 0.006 4 0 no 0.147 0 0
1 12 ASP QB 166 no 20.0 84.6 0.084 0.100 0.015 1 0 no 0.213 0 0
1 14 GLU QB 59 no 90.0 69.7 0.006 0.008 0.003 4 0 no 0.141 0 0
1 14 GLU QG 134 no 80.0 95.8 0.262 0.273 0.011 2 0 no 0.223 0 0
1 15 GLY QA 133 no 10.0 89.4 0.031 0.034 0.004 2 0 no 0.173 0 0
1 16 VAL QG 88 no 100.0 99.9 1.529 1.530 0.002 3 0 no 0.084 0 0
1 17 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LEU QD 32 no 100.0 99.9 2.009 2.010 0.001 5 0 no 0.072 0 0
1 18 ASN QB 67 no 85.0 98.5 0.028 0.028 0.000 4 1 no 0.053 0 0
1 18 ASN QD 10 no 100.0 99.4 0.357 0.359 0.002 8 1 no 0.183 0 0
1 19 TRP QB 24 no 100.0 100.0 0.248 0.248 0.000 6 0 no 0.000 0 0
1 20 GLY QA 132 no 80.0 25.4 0.021 0.083 0.062 2 0 no 0.362 0 0
1 21 SER QB 66 no 100.0 92.1 0.141 0.153 0.012 4 1 no 0.144 0 0
1 22 TYR QB 87 no 100.0 100.0 0.656 0.656 0.000 3 0 no 0.008 0 0
1 23 SER QB 31 no 100.0 100.0 1.529 1.530 0.000 5 0 no 0.038 0 0
1 24 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLU QB 141 no 75.0 88.8 0.071 0.080 0.009 2 1 no 0.248 0 0
1 25 GLU QG 140 no 65.0 86.4 0.067 0.077 0.010 2 1 no 0.248 0 0
1 26 GLY QA 130 no 35.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 28 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 VAL QG 14 no 70.0 71.6 0.276 0.386 0.110 7 1 no 0.371 0 0
1 32 LYS QB 128 no 95.0 98.7 0.204 0.207 0.003 2 0 no 0.104 0 0
1 32 LYS QD 127 no 15.0 96.4 0.047 0.049 0.002 2 0 no 0.109 0 0
1 32 LYS QG 165 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.017 0 0
1 33 ILE QG 57 no 100.0 99.9 0.104 0.104 0.000 4 0 no 0.034 0 0
1 34 VAL QG 7 no 100.0 99.9 6.902 6.907 0.005 9 2 no 0.103 0 0
1 35 SER QB 56 no 95.0 89.2 0.132 0.148 0.016 4 0 no 0.164 0 0
1 36 GLY QA 55 no 100.0 100.0 0.019 0.019 0.000 4 0 no 0.176 0 0
1 37 LYS QB 15 no 80.0 99.2 0.357 0.359 0.003 7 3 no 0.167 0 0
1 37 LYS QD 95 no 20.0 97.6 0.067 0.069 0.002 3 2 no 0.146 0 0
1 37 LYS QG 86 no 70.0 96.1 0.069 0.072 0.003 3 0 no 0.144 0 0
1 39 GLY QA 85 no 100.0 99.9 0.184 0.184 0.000 3 0 no 0.032 0 0
1 40 ASN QB 35 no 25.0 60.8 0.034 0.057 0.022 5 1 no 0.184 0 0
1 40 ASN QD 65 no 20.0 87.4 0.002 0.003 0.000 4 1 no 0.076 0 0
1 41 GLY QA 64 no 100.0 100.0 0.012 0.012 0.000 4 1 no 0.153 0 0
1 42 MET QB 126 no 5.0 93.6 0.014 0.015 0.001 2 0 no 0.138 0 0
1 42 MET QG 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 43 GLU QB 92 no 100.0 97.5 0.049 0.051 0.001 3 1 no 0.074 0 0
1 43 GLU QG 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 44 VAL QG 30 no 50.0 98.3 0.925 0.940 0.016 5 0 no 0.170 0 0
1 45 SER QB 84 no 50.0 34.0 0.004 0.012 0.008 3 0 no 0.198 0 0
1 48 GLY QA 54 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 51 ASP QB 83 no 40.0 91.3 0.024 0.026 0.002 3 0 no 0.160 0 0
1 52 GLY QA 125 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 54 TRP QB 82 no 90.0 100.0 0.106 0.106 0.000 3 0 no 0.000 0 0
1 55 GLY QA 124 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 57 VAL QG 1 no 100.0 99.8 10.761 10.780 0.019 13 0 no 0.143 0 0
1 58 TYR QB 123 no 95.0 100.0 0.058 0.058 0.000 2 0 no 0.000 0 0
1 59 SER QB 81 no 55.0 99.1 0.129 0.130 0.001 3 0 no 0.083 0 0
1 60 LEU QD 3 no 100.0 99.8 0.528 0.529 0.001 10 0 no 0.076 0 0
1 61 PRO QB 162 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.242 0 0
1 61 PRO QD 80 no 90.0 100.0 0.097 0.097 0.000 3 0 no 0.018 0 0
1 63 GLY QA 53 no 100.0 100.0 2.003 2.004 0.001 4 0 no 0.069 0 0
1 64 ASP QB 52 no 65.0 99.4 0.579 0.582 0.004 4 0 no 0.115 0 0
1 65 TRP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 161 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.040 0 0
1 68 TRP QB 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LYS QB 159 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.001 0 0
1 71 ILE QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 PHE QB 29 no 100.0 99.7 1.026 1.029 0.003 5 0 no 0.094 0 0
1 74 ASP QB 11 no 100.0 100.0 1.354 1.354 0.000 8 2 no 0.000 0 0
1 75 ILE QG 79 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 LYS QB 94 no 100.0 100.0 0.017 0.017 0.000 3 2 no 0.146 0 0
1 76 LYS QD 51 no 20.0 96.3 0.225 0.234 0.009 4 0 no 0.129 0 0
1 76 LYS QE 121 no 65.0 99.1 0.275 0.277 0.003 2 0 no 0.105 0 0
1 76 LYS QG 69 no 100.0 100.0 0.025 0.025 0.000 4 2 no 0.146 0 0
1 77 SER QB 13 no 50.0 96.7 0.011 0.011 0.000 7 0 no 0.052 0 0
1 78 VAL QG 23 no 100.0 99.8 0.820 0.822 0.002 6 0 no 0.077 0 0
1 79 ASP QB 22 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.092 0 0
1 81 SER QB 63 no 85.0 96.7 0.388 0.402 0.013 4 1 no 0.201 0 0
1 83 ASN QD 91 no 55.0 99.3 0.865 0.871 0.006 3 1 no 0.184 0 0
1 84 GLU QB 50 no 85.0 91.9 0.006 0.006 0.001 4 0 no 0.077 0 0
1 84 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 ILE QG 21 no 100.0 100.0 3.927 3.928 0.001 6 0 no 0.055 0 0
1 87 PHE QB 49 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 88 MET QB 157 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 91 GLU QB 48 no 90.0 85.7 0.143 0.167 0.024 4 0 no 0.370 0 0
1 92 LYS QB 26 no 95.0 99.1 0.199 0.201 0.002 6 4 no 0.145 0 0
1 92 LYS QD 139 no 15.0 77.2 0.027 0.034 0.008 2 1 no 0.192 0 0
1 92 LYS QG 119 no 55.0 100.0 0.014 0.014 0.000 2 0 no 0.000 0 0
1 93 SER QB 9 no 40.0 75.4 0.032 0.043 0.010 8 0 no 0.262 0 0
1 94 ILE QG 118 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.070 0 0
1 95 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 95 ASN QD 16 no 100.0 99.8 1.605 1.609 0.004 7 4 no 0.139 0 0
1 96 GLY QA 156 no 85.0 100.0 0.024 0.024 0.000 1 0 no 0.004 0 0
1 97 VAL QG 117 no 30.0 84.0 0.053 0.064 0.010 2 0 no 0.149 0 0
1 98 GLY QA 116 no 15.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 99 ASP QB 78 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.124 0 0
1 102 HIS QB 90 no 60.0 99.4 1.095 1.102 0.007 3 1 no 0.181 0 0
1 103 TRP QB 77 no 100.0 99.6 0.091 0.091 0.000 3 0 no 0.038 0 0
1 104 VAL QG 20 no 90.0 69.8 0.005 0.008 0.002 6 0 no 0.142 0 0
1 105 TYR QB 47 no 100.0 100.0 0.697 0.697 0.000 4 0 no 0.000 0 0
1 106 SER QB 46 no 100.0 100.0 0.315 0.316 0.000 4 0 no 0.016 0 0
1 107 ILE QG 45 no 100.0 99.8 0.168 0.169 0.000 4 0 no 0.042 0 0
1 109 PRO QD 155 no 100.0 99.9 0.458 0.459 0.000 1 0 no 0.077 0 0
1 110 ASP QB 19 no 100.0 93.8 0.239 0.255 0.016 6 0 no 0.213 0 0
1 111 SER QB 115 no 60.0 33.7 0.002 0.007 0.005 2 0 no 0.109 0 0
1 112 SER QB 154 no 80.0 96.2 0.160 0.166 0.006 1 0 no 0.200 0 0
1 113 TRP QB 28 no 100.0 99.4 0.199 0.200 0.001 5 0 no 0.046 0 0
1 114 LYS QB 114 no 60.0 96.3 0.196 0.204 0.008 2 0 no 0.187 0 0
1 114 LYS QD 153 no 60.0 100.0 0.499 0.499 0.000 1 0 no 0.057 0 0
1 114 LYS QE 152 no 40.0 99.3 0.085 0.086 0.001 1 0 no 0.088 0 0
1 117 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 GLU QG 112 no 5.0 94.0 0.012 0.013 0.001 2 0 no 0.094 0 0
1 118 ILE QG 44 no 100.0 99.9 0.473 0.473 0.001 4 0 no 0.060 0 0
1 119 PRO QB 43 no 100.0 81.9 5.137 6.270 1.133 4 0 yes 2.174 6 17
1 119 PRO QD 168 no 100.0 69.4 9.071 13.073 4.002 1 1 yes 2.869 17 20
1 119 PRO QG 151 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.121 0 0
1 120 PHE QB 76 no 100.0 97.0 0.140 0.145 0.004 3 0 no 0.206 0 0
1 121 SER QB 111 no 70.0 72.8 0.014 0.020 0.005 2 0 no 0.157 0 0
1 122 SER QB 34 no 85.0 39.3 2.587 6.590 4.003 5 1 yes 3.969 18 20
1 123 PHE QB 75 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.093 0 0
1 124 ARG QB 110 no 40.0 100.0 0.015 0.015 0.000 2 0 no 0.000 0 0
1 125 ARG QB 109 no 20.0 94.4 0.003 0.003 0.000 2 0 no 0.041 0 0
1 125 ARG QG 68 no 30.0 81.9 0.010 0.012 0.002 4 2 no 0.128 0 0
1 126 ARG QB 97 no 55.0 97.6 0.172 0.177 0.004 3 3 no 0.164 0 0
1 126 ARG QG 25 no 100.0 96.9 0.772 0.797 0.025 6 2 no 0.289 0 0
1 127 LEU QB 108 no 5.0 45.0 0.007 0.015 0.008 2 0 no 0.211 0 0
1 127 LEU QD 62 no 100.0 99.6 1.062 1.066 0.005 4 1 no 0.207 0 0
1 129 TYR QB 61 no 100.0 99.8 3.540 3.548 0.008 4 1 no 0.234 0 0
1 130 GLN QE 5 no 100.0 99.4 3.400 3.419 0.019 10 8 no 0.234 0 0
1 132 PRO QB 150 no 85.0 99.9 0.292 0.293 0.000 1 0 no 0.038 0 0
1 132 PRO QG 149 no 100.0 100.0 0.015 0.015 0.000 1 0 no 0.314 0 0
1 133 GLY QA 70 no 85.0 98.3 0.386 0.393 0.007 4 4 no 0.257 0 0
1 134 GLN QB 33 no 90.0 99.4 2.211 2.224 0.013 5 1 no 0.192 0 0
1 134 GLN QE 96 no 15.0 49.3 0.010 0.021 0.011 3 3 no 0.257 0 0
1 136 MET QB 107 no 85.0 8.2 0.000 0.002 0.002 2 0 no 0.119 0 0
1 137 SER QB 148 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.179 0 0
1 140 LEU QB 27 no 5.0 78.2 0.076 0.097 0.021 5 0 no 0.179 0 0
1 140 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 141 ASP QB 146 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 142 LEU QB 8 no 65.0 55.6 0.031 0.055 0.024 8 0 no 0.232 0 0
1 142 LEU QD 12 no 15.0 99.9 0.686 0.687 0.001 7 0 no 0.066 0 0
1 144 ASN QB 37 no 85.0 100.0 0.135 0.135 0.000 5 2 no 0.000 0 0
1 144 ASN QD 4 no 100.0 99.7 2.964 2.972 0.008 10 7 no 0.192 0 0
1 145 ILE QG 106 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.131 0 0
1 146 ASP QB 42 no 100.0 100.0 0.148 0.148 0.000 4 0 no 0.000 0 0
1 147 SER QB 105 no 55.0 94.4 0.032 0.034 0.002 2 0 no 0.084 0 0
1 149 HIS QB 74 no 40.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 150 PHE QB 18 no 90.0 99.5 0.032 0.032 0.000 6 0 no 0.036 0 0
1 151 MET QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 MET QG 145 no 70.0 99.1 0.132 0.134 0.001 1 0 no 0.157 0 0
1 152 TYR QB 6 no 70.0 99.3 0.164 0.165 0.001 9 0 no 0.068 0 0
1 154 ASN QB 144 no 85.0 99.5 0.064 0.064 0.000 1 0 no 0.076 0 0
1 155 ASN QB 143 no 90.0 100.0 1.104 1.104 0.000 1 0 no 0.018 0 0
1 155 ASN QD 41 no 100.0 99.7 1.764 1.770 0.005 4 0 no 0.116 0 0
1 157 SER QB 40 no 100.0 99.9 0.560 0.561 0.001 4 0 no 0.090 0 0
1 158 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 159 LYS QB 73 no 100.0 82.8 0.005 0.006 0.001 3 0 no 0.113 0 0
1 159 LYS QG 39 no 15.0 64.6 0.001 0.002 0.001 4 0 no 0.079 0 0
1 161 VAL QG 72 no 95.0 97.8 0.659 0.674 0.015 3 0 no 0.303 0 0
1 162 VAL QG 102 no 95.0 100.0 0.334 0.334 0.000 2 0 no 0.019 0 0
1 163 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 ASN QB 36 no 100.0 100.0 0.001 0.001 0.000 5 2 no 0.084 0 0
1 164 ASN QD 2 no 100.0 99.9 2.679 2.682 0.003 12 9 no 0.146 0 0
1 166 LYS QB 38 no 70.0 75.1 0.205 0.273 0.068 4 0 no 0.319 0 0
1 167 LEU QB 142 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 167 LEU QD 17 no 90.0 99.9 0.113 0.113 0.000 6 0 no 0.038 0 0
1 169 GLY QA 100 no 10.0 90.2 0.005 0.005 0.001 2 0 no 0.083 0 0
1 171 LEU QD 99 no 75.0 100.0 0.786 0.786 0.000 2 0 no 0.023 0 0
1 172 GLU QB 98 no 70.0 96.8 0.553 0.572 0.018 2 0 no 0.301 0 0
1 172 GLU QG 71 no 15.0 99.5 0.051 0.051 0.000 3 0 no 0.070 0 0
stop_
save_
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