NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437286 |
2k2o   |
15718 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_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 0.992
_Stereo_assign_list.Total_e_high_states 51.024
_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 1 ILE QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.046 0 0
1 3 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 3 PRO QD 42 no 45.0 95.5 0.149 0.156 0.007 13 8 no 0.204 0 0
1 3 PRO QG 113 no 40.0 99.4 0.171 0.172 0.001 5 0 no 0.096 0 0
1 4 PHE QB 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 ASP QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.087 0 0
1 9 GLY QA 105 no 95.0 97.4 0.233 0.239 0.006 6 4 no 0.162 0 0
1 10 HIS QB 35 no 100.0 94.9 0.808 0.852 0.044 13 2 no 0.260 0 0
1 12 GLU QB 87 no 100.0 99.8 2.672 2.679 0.007 7 1 no 0.183 0 0
1 12 GLU QG 94 no 95.0 85.8 0.229 0.266 0.038 6 0 no 0.275 0 0
1 13 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.025 0 0
1 16 GLU QB 66 no 100.0 98.7 1.578 1.600 0.022 9 1 no 0.226 0 0
1 16 GLU QG 43 no 95.0 99.7 0.217 0.218 0.001 12 2 no 0.068 0 0
1 18 TYR QB 8 no 100.0 96.5 1.713 1.776 0.063 18 6 no 0.274 0 0
1 19 GLN QB 44 no 5.0 78.3 0.005 0.007 0.002 12 3 no 0.114 0 0
1 19 GLN QE 116 no 5.0 0.1 0.000 0.016 0.016 5 3 no 0.168 0 0
1 19 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ASN QB 53 no 30.0 99.7 0.595 0.596 0.002 10 0 no 0.098 0 0
1 21 GLU QB 12 no 100.0 95.5 1.360 1.425 0.064 17 4 no 0.250 0 0
1 21 GLU QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 SER QB 29 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.016 0 0
1 23 ARG QB 50 no 95.0 99.9 0.195 0.195 0.000 11 3 no 0.030 0 0
1 23 ARG QD 17 no 100.0 4.5 0.000 0.010 0.010 16 4 no 0.146 0 0
1 23 ARG QG 65 no 80.0 57.4 0.023 0.040 0.017 9 0 no 0.236 0 0
1 24 TYR QB 22 no 95.0 0.0 0.000 0.025 0.025 16 14 no 0.231 0 0
1 25 PRO QB 63 no 100.0 100.0 0.023 0.023 0.000 10 6 no 0.231 0 0
1 25 PRO QD 48 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 25 PRO QG 60 no 20.0 98.9 0.024 0.024 0.000 10 4 no 0.045 0 0
1 26 GLY QA 125 no 5.0 100.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 27 GLY QA 73 no 100.0 17.1 0.000 0.003 0.002 9 5 no 0.081 0 0
1 28 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 TRP QB 33 no 100.0 87.8 0.038 0.043 0.005 14 4 no 0.180 0 0
1 30 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 30 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 31 PRO QB 72 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 31 PRO QD 26 no 100.0 96.7 0.004 0.004 0.000 15 8 no 0.141 0 0
1 31 PRO QG 112 no 90.0 100.0 0.459 0.459 0.000 5 0 no 0.023 0 0
1 33 GLU QB 84 no 100.0 0.0 0.000 0.001 0.001 7 0 no 0.094 0 0
1 33 GLU QG 83 no 0.0 0.0 0.000 0.033 0.033 7 0 no 0.263 0 0
1 34 ASP QB 11 no 100.0 100.0 1.653 1.653 0.000 18 8 no 0.038 0 0
1 36 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 38 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 ASN QD 152 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.056 0 0
1 41 GLY QA 74 no 95.0 88.7 0.020 0.022 0.003 8 0 no 0.301 0 0
1 42 ASP QB 110 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.044 0 0
1 43 LYS QB 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 43 LYS QD 109 no 35.0 99.7 0.436 0.437 0.001 5 0 no 0.145 0 0
1 43 LYS QG 32 no 30.0 98.1 0.072 0.074 0.001 14 4 no 0.070 0 0
1 46 SER QB 61 no 100.0 99.7 3.699 3.712 0.012 10 5 no 0.166 0 0
1 47 PRO QB 10 no 65.0 75.1 0.050 0.066 0.017 18 8 no 0.147 0 0
1 47 PRO QD 15 no 80.0 76.1 0.006 0.007 0.002 17 8 no 0.138 0 0
1 47 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 86 no 15.0 98.3 0.004 0.004 0.000 7 1 no 0.035 0 0
1 50 LEU QB 46 no 0.0 0.0 0.000 0.009 0.009 12 4 no 0.147 0 0
1 52 CYS QB 19 no 100.0 99.9 1.484 1.486 0.002 16 7 no 0.102 0 0
1 53 PRO QB 21 no 85.0 97.5 0.260 0.266 0.007 16 11 no 0.107 0 0
1 53 PRO QD 7 no 60.0 77.3 0.097 0.126 0.029 19 12 no 0.199 0 0
1 53 PRO QG 45 no 100.0 13.9 0.000 0.000 0.000 12 4 no 0.050 0 0
1 54 PRO QD 115 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 54 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 55 GLY QA 98 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.093 0 0
1 56 TRP QB 1 no 100.0 99.5 2.503 2.516 0.013 31 16 no 0.107 0 0
1 57 GLU QB 121 no 100.0 99.7 0.517 0.518 0.001 4 0 no 0.169 0 0
1 57 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 58 TRP QB 28 no 100.0 0.0 0.000 0.014 0.014 14 0 no 0.151 0 0
1 59 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 GLU QG 108 no 10.0 94.7 0.010 0.011 0.001 5 0 no 0.105 0 0
1 60 ASP QB 31 no 50.0 99.7 0.526 0.528 0.002 14 3 no 0.109 0 0
1 61 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TRP QB 37 no 100.0 98.8 1.701 1.721 0.020 13 3 no 0.166 0 0
1 65 TYR QB 14 no 85.0 99.7 0.258 0.259 0.001 17 8 no 0.064 0 0
1 66 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 16 11 no 0.016 0 0
1 67 ILE QG 130 no 40.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 68 ASN QB 71 no 35.0 100.0 0.001 0.001 0.000 9 4 no 0.000 0 0
1 68 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.030 0 0
1 69 ARG QB 58 no 100.0 99.3 0.237 0.238 0.002 10 4 no 0.137 0 0
1 69 ARG QD 90 no 65.0 98.9 0.247 0.250 0.003 7 4 no 0.154 0 0
1 69 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 72 ASP QB 75 no 100.0 0.7 0.000 0.001 0.001 8 1 no 0.043 0 0
1 73 GLU QB 147 no 100.0 100.0 1.206 1.206 0.000 2 1 no 0.009 0 0
1 73 GLU QG 120 no 90.0 79.5 0.116 0.145 0.030 4 0 no 0.237 0 0
1 74 LYS QB 93 no 100.0 99.9 1.853 1.854 0.001 6 0 no 0.074 0 0
1 74 LYS QG 52 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.219 0 0
1 75 GLY QA 18 no 100.0 1.3 0.000 0.005 0.005 16 7 no 0.123 0 0
1 76 TRP QB 36 no 100.0 100.0 1.926 1.927 0.000 13 3 no 0.028 0 0
1 77 GLU QB 38 no 95.0 82.0 0.006 0.007 0.001 13 4 no 0.172 0 0
1 77 GLU QG 68 no 45.0 90.4 0.210 0.232 0.022 9 3 no 0.292 0 0
1 79 GLY QA 6 no 50.0 98.6 0.314 0.319 0.004 21 10 no 0.173 0 0
1 80 ILE QG 49 no 60.0 83.6 0.092 0.110 0.018 11 1 no 0.264 0 0
1 82 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.053 0 0
1 83 PRO QB 103 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.052 0 0
1 83 PRO QD 41 no 100.0 0.0 0.000 0.000 0.000 13 8 no 0.053 0 0
1 83 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 84 PRO QG 119 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.214 0 0
1 86 HIS QB 128 no 5.0 99.5 0.007 0.007 0.000 3 0 no 0.025 0 0
1 87 LYS QB 91 no 95.0 99.5 0.580 0.583 0.003 7 5 no 0.153 0 0
1 87 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 88 PRO QB 5 no 100.0 82.6 0.005 0.006 0.001 22 11 no 0.153 0 0
1 88 PRO QD 3 no 100.0 36.0 0.002 0.006 0.004 23 14 no 0.112 0 0
1 88 PRO QG 24 no 95.0 99.3 0.405 0.408 0.003 15 7 no 0.093 0 0
1 89 LYS QB 77 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.116 0 0
1 89 LYS QG 97 no 50.0 96.7 0.165 0.171 0.006 6 2 no 0.159 0 0
1 90 SER QB 62 no 100.0 0.0 0.000 0.008 0.008 10 6 no 0.159 0 0
1 91 TRP QB 4 no 100.0 0.0 0.000 0.035 0.035 22 6 no 0.187 0 0
1 95 GLU QB 81 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 95 GLU QG 76 no 35.0 78.5 0.078 0.099 0.021 8 2 no 0.240 0 0
1 96 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 17 8 no 0.051 0 0
1 96 LYS QD 70 no 65.0 90.5 0.046 0.051 0.005 9 4 no 0.119 0 0
1 96 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.053 0 0
1 96 LYS QG 54 no 90.0 97.7 0.491 0.503 0.012 10 2 no 0.165 0 0
1 97 MET QB 92 no 100.0 0.0 0.000 0.067 0.067 6 0 no 0.356 0 0
1 97 MET QG 69 no 95.0 100.0 1.697 1.698 0.001 9 4 no 0.091 0 0
1 98 TYR QB 96 no 90.0 84.5 0.000 0.001 0.000 6 1 no 0.091 0 0
1 99 HIS QB 16 no 5.0 85.0 0.206 0.243 0.036 16 2 no 0.254 0 0
1 101 HIS QB 2 no 10.0 99.8 0.145 0.145 0.000 23 10 no 0.062 0 0
1 102 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 102 ARG QD 9 no 80.0 94.4 1.036 1.097 0.062 18 7 no 0.326 0 0
1 103 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.083 0 0
1 103 ARG QG 102 no 20.0 98.9 0.052 0.053 0.001 6 3 no 0.062 0 0
1 104 ARG QB 150 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.177 0 0
1 104 ARG QD 64 no 100.0 90.8 0.005 0.006 0.001 10 7 no 0.091 0 0
1 104 ARG QG 117 no 60.0 95.3 0.201 0.211 0.010 5 4 no 0.141 0 0
1 105 ARG QB 25 no 100.0 100.0 0.678 0.678 0.000 15 8 no 0.048 0 0
1 105 ARG QD 34 no 100.0 99.9 0.983 0.983 0.001 14 9 no 0.068 0 0
1 105 ARG QG 39 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 106 LEU QB 30 no 35.0 33.1 0.004 0.011 0.007 14 3 no 0.157 0 0
1 108 ARG QB 47 no 100.0 100.0 0.219 0.219 0.000 12 8 no 0.000 0 0
1 108 ARG QD 55 no 45.0 98.6 0.648 0.657 0.009 10 3 no 0.170 0 0
1 109 LYS QB 146 no 95.0 87.8 0.006 0.007 0.001 2 1 no 0.183 0 0
1 109 LYS QD 118 no 90.0 100.0 0.625 0.625 0.000 4 0 no 0.048 0 0
1 109 LYS QG 80 no 100.0 99.8 0.694 0.695 0.001 7 0 no 0.138 0 0
1 110 ARG QB 51 no 100.0 100.0 0.331 0.331 0.000 11 4 no 0.000 0 0
1 110 ARG QD 40 no 100.0 97.2 0.368 0.379 0.011 13 6 no 0.140 0 0
1 111 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 111 LYS QD 126 no 65.0 89.0 0.122 0.137 0.015 3 0 no 0.194 0 0
1 111 LYS QE 149 no 100.0 99.7 1.473 1.478 0.005 1 0 no 0.188 0 0
1 111 LYS QG 79 no 80.0 99.3 1.283 1.292 0.010 7 0 no 0.188 0 0
1 112 LYS QB 23 no 100.0 99.9 3.858 3.863 0.005 15 2 no 0.114 0 0
1 112 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 112 LYS QE 148 no 100.0 100.0 0.683 0.683 0.000 1 0 no 0.000 0 0
1 112 LYS QG 27 no 100.0 0.0 0.000 0.005 0.005 14 0 no 0.096 0 0
1 113 ASP QB 85 no 20.0 96.4 0.012 0.013 0.000 7 1 no 0.072 0 0
1 114 LEU QB 101 no 100.0 98.2 0.423 0.431 0.008 6 3 no 0.194 0 0
1 116 GLN QB 100 no 65.0 99.8 0.541 0.542 0.001 6 3 no 0.093 0 0
1 116 GLN QE 137 no 90.0 99.7 1.944 1.949 0.005 3 2 no 0.155 0 0
1 116 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Friday, May 3, 2024 1:08:52 PM GMT (wattos1)