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 |
|
|
408572 |
1yza   |
6553 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yza
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 130
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 59.874
_Stereo_assign_list.Total_e_high_states 404.630
_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 2 ASP QB 129 no 60.0 99.8 0.348 0.348 0.001 1 0 no 0.057 0 0
1 3 LEU QD 65 no 70.0 99.9 0.415 0.416 0.000 6 0 no 0.035 0 0
1 6 ASN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 6 ASN QD 23 no 100.0 18.8 0.000 0.000 0.000 15 4 no 0.011 0 0
1 11 ASN QD 57 no 30.0 98.5 0.291 0.295 0.005 7 0 no 0.197 0 0
1 13 ASN QD 75 no 40.0 99.4 0.095 0.096 0.001 5 0 no 0.042 0 0
1 15 LYS QE 117 no 60.0 99.9 0.627 0.628 0.001 2 0 no 0.086 0 0
1 19 LYS QB 116 no 90.0 98.5 0.178 0.180 0.003 2 0 no 0.156 0 0
1 19 LYS QE 115 no 100.0 99.9 2.075 2.077 0.002 2 0 no 0.135 0 0
1 19 LYS QG 103 no 80.0 99.8 1.694 1.698 0.003 3 1 no 0.123 0 0
1 22 ASN QB 43 no 80.0 77.4 0.137 0.177 0.040 10 4 no 0.294 0 0
1 22 ASN QD 8 no 20.0 95.5 0.032 0.034 0.002 20 6 no 0.063 0 0
1 25 GLN QE 27 no 100.0 98.1 3.343 3.408 0.066 14 1 no 0.287 0 0
1 26 VAL QG 35 no 100.0 99.8 5.087 5.099 0.013 11 0 no 0.142 0 0
1 27 LYS QE 114 no 50.0 99.6 0.316 0.317 0.001 2 0 no 0.119 0 0
1 30 LEU QD 45 no 100.0 98.1 1.018 1.038 0.020 9 1 no 0.181 0 0
1 32 LYS QB 99 no 50.0 100.0 0.010 0.010 0.000 3 0 no 0.000 0 0
1 32 LYS QD 128 no 50.0 100.0 0.020 0.020 0.000 1 0 no 0.000 0 0
1 32 LYS QE 85 no 100.0 100.0 1.427 1.428 0.000 4 0 no 0.045 0 0
1 33 MET QG 113 no 70.0 94.8 0.257 0.271 0.014 2 0 no 0.281 0 0
1 34 ARG QB 60 no 100.0 91.7 0.000 0.000 0.000 7 1 no 0.030 0 0
1 34 ARG QD 71 no 100.0 99.7 2.268 2.276 0.008 6 1 no 0.127 0 0
1 34 ARG QG 78 no 100.0 99.1 2.910 2.937 0.026 5 1 no 0.184 0 0
1 38 LEU QD 74 no 80.0 99.6 0.488 0.490 0.002 5 0 no 0.089 0 0
1 39 ASP QB 13 no 100.0 99.9 1.381 1.382 0.001 17 0 no 0.064 0 0
1 41 GLN QB 11 no 100.0 98.9 2.901 2.935 0.033 18 8 no 0.194 0 0
1 41 GLN QE 20 no 100.0 98.8 4.959 5.020 0.060 16 11 no 0.295 0 0
1 41 GLN QG 34 no 100.0 98.5 2.611 2.651 0.040 12 6 no 0.273 0 0
1 42 LYS QB 70 no 100.0 100.0 1.676 1.676 0.001 6 1 no 0.071 0 0
1 42 LYS QD 102 no 100.0 99.7 1.372 1.375 0.004 3 1 no 0.145 0 0
1 42 LYS QE 80 no 100.0 100.0 2.314 2.315 0.000 5 2 no 0.034 0 0
1 42 LYS QG 112 no 50.0 96.3 0.196 0.204 0.007 2 0 no 0.158 0 0
1 45 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 45 PRO QD 61 no 100.0 100.0 0.002 0.002 0.000 7 2 no 0.050 0 0
1 45 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 46 PRO QD 69 no 100.0 99.6 1.995 2.003 0.007 6 1 no 0.148 0 0
1 46 PRO QG 73 no 100.0 95.4 0.537 0.563 0.026 5 0 no 0.220 0 0
1 47 LYS QB 107 no 30.0 100.0 0.155 0.155 0.000 3 2 no 0.019 0 0
1 47 LYS QD 106 no 80.0 98.7 0.737 0.747 0.010 3 2 no 0.215 0 0
1 47 LYS QE 91 no 100.0 100.0 1.304 1.305 0.000 4 3 no 0.032 0 0
1 47 LYS QG 105 no 40.0 99.9 0.133 0.133 0.000 3 2 no 0.032 0 0
1 48 LEU QB 52 no 100.0 99.5 2.628 2.641 0.013 8 1 no 0.154 0 0
1 48 LEU QD 3 no 100.0 99.9 1.504 1.506 0.002 25 10 no 0.065 0 0
1 51 LYS QE 104 no 70.0 99.6 0.365 0.367 0.002 3 2 no 0.053 0 0
1 51 LYS QG 98 no 80.0 98.6 0.152 0.154 0.002 3 0 no 0.076 0 0
1 52 SER QB 56 no 90.0 98.5 0.136 0.138 0.002 7 0 no 0.116 0 0
1 53 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PRO QD 97 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.041 0 0
1 53 PRO QG 126 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 54 ASP QB 110 no 90.0 100.0 0.184 0.184 0.000 2 0 no 0.000 0 0
1 55 SER QB 54 no 100.0 98.9 1.326 1.341 0.015 8 3 no 0.178 0 0
1 56 PRO QB 83 no 20.0 1.0 0.015 1.422 1.407 5 3 no 0.000 0 0
1 56 PRO QD 120 no 100.0 100.0 0.022 0.022 0.000 2 1 no 0.000 0 0
1 56 PRO QG 121 no 100.0 0.0 0.000 2.989 2.989 2 2 no 0.000 0 0
1 57 GLU QB 59 no 60.0 44.1 0.003 0.006 0.003 7 1 no 0.084 0 0
1 58 MET QB 101 no 100.0 99.5 1.911 1.922 0.010 3 1 no 0.171 0 0
1 58 MET QG 33 no 100.0 98.8 2.271 2.299 0.028 12 2 no 0.219 0 0
1 59 LYS QB 119 no 100.0 53.2 6.191 11.634 5.442 2 1 no 0.141 0 0
1 59 LYS QD 125 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 59 LYS QE 124 no 100.0 99.9 0.553 0.554 0.001 1 0 no 0.053 0 0
1 59 LYS QG 96 no 90.0 98.5 0.383 0.389 0.006 3 0 no 0.134 0 0
1 60 ASP QB 48 no 100.0 99.5 1.571 1.578 0.007 9 4 no 0.102 0 0
1 61 PHE QB 9 no 100.0 99.6 3.703 3.718 0.015 18 7 no 0.221 0 0
1 61 PHE QD 19 yes 100.0 99.9 12.782 12.800 0.018 16 6 no 0.192 0 0
1 61 PHE QE 90 yes 100.0 100.0 0.318 0.318 0.000 4 3 no 0.000 0 0
1 62 ARG QD 24 no 90.0 79.9 1.379 1.727 0.348 15 5 no 0.377 0 0
1 63 HIS QB 47 no 100.0 98.8 3.594 3.640 0.045 9 4 no 0.225 0 0
1 64 GLY QA 16 no 100.0 98.9 1.267 1.281 0.014 17 8 no 0.138 0 0
1 65 PHE QB 29 no 100.0 98.6 1.885 1.912 0.027 14 5 no 0.194 0 0
1 65 PHE QD 7 no 100.0 90.9 50.952 56.039 5.087 20 5 yes 4.465 16 18
1 65 PHE QE 88 no 100.0 99.9 9.696 9.701 0.006 4 2 no 0.106 0 0
1 66 ASP QB 53 no 100.0 97.1 1.027 1.058 0.031 8 3 no 0.225 0 0
1 67 ILE QG 6 no 100.0 99.6 4.193 4.211 0.018 21 6 no 0.196 0 0
1 68 LEU QD 2 no 100.0 98.7 9.848 9.982 0.134 32 9 no 0.296 0 0
1 69 VAL QG 28 no 60.0 97.2 2.841 2.922 0.081 14 3 no 0.281 0 0
1 71 GLN QE 1 no 100.0 99.8 6.750 6.766 0.016 62 21 no 0.191 0 0
1 71 GLN QG 15 no 90.0 99.1 1.992 2.010 0.019 17 8 no 0.125 0 0
1 72 ILE QG 58 no 100.0 99.7 5.199 5.214 0.015 7 1 no 0.182 0 0
1 73 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 74 ASP QB 51 no 100.0 99.8 2.390 2.395 0.005 8 0 no 0.110 0 0
1 76 LEU QB 46 no 100.0 99.9 1.332 1.333 0.002 9 2 no 0.076 0 0
1 76 LEU QD 21 no 100.0 100.0 4.586 4.587 0.001 15 3 no 0.068 0 0
1 77 LYS QB 87 no 100.0 99.4 0.235 0.237 0.002 4 2 no 0.068 0 0
1 77 LYS QD 84 no 100.0 99.0 3.472 3.508 0.036 4 0 no 0.237 0 0
1 77 LYS QE 82 no 100.0 99.3 4.829 4.864 0.035 5 3 no 0.263 0 0
1 77 LYS QG 118 no 50.0 15.0 0.000 0.002 0.002 2 1 no 0.107 0 0
1 78 LEU QB 41 no 100.0 100.0 1.080 1.080 0.000 10 0 no 0.029 0 0
1 78 LEU QD 50 no 60.0 92.8 0.380 0.409 0.030 8 0 no 0.288 0 0
1 80 ASN QB 42 no 40.0 99.9 0.175 0.175 0.000 10 3 no 0.049 0 0
1 80 ASN QD 14 no 100.0 100.0 2.665 2.665 0.001 17 5 no 0.049 0 0
1 81 GLU QB 130 no 90.0 99.5 1.274 1.280 0.007 1 1 no 0.149 0 0
1 81 GLU QG 68 no 70.0 99.8 0.227 0.227 0.000 6 1 no 0.044 0 0
1 82 GLY QA 79 no 100.0 96.0 0.218 0.228 0.009 5 2 no 0.149 0 0
1 83 LYS QB 77 no 100.0 0.0 0.000 0.002 0.002 5 1 no 0.097 0 0
1 83 LYS QD 67 no 100.0 99.7 1.812 1.817 0.005 6 1 no 0.141 0 0
1 83 LYS QE 86 no 80.0 99.9 0.337 0.338 0.000 4 1 no 0.043 0 0
1 83 LYS QG 66 no 30.0 100.0 0.011 0.011 0.000 6 1 no 0.000 0 0
1 84 VAL QG 5 no 100.0 99.3 4.981 5.018 0.037 22 4 no 0.262 0 0
1 85 LYS QB 95 no 100.0 100.0 0.451 0.451 0.000 3 0 no 0.000 0 0
1 85 LYS QE 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 GLU QB 64 no 90.0 100.0 0.625 0.626 0.000 6 0 no 0.054 0 0
1 86 GLU QG 94 no 100.0 97.0 0.772 0.796 0.024 3 0 no 0.243 0 0
1 88 GLN QE 22 no 100.0 95.1 0.862 0.906 0.044 15 4 no 0.186 0 0
1 88 GLN QG 38 no 100.0 95.9 0.765 0.797 0.033 11 4 no 0.186 0 0
1 93 GLN QE 49 no 100.0 99.8 1.201 1.204 0.003 9 5 no 0.101 0 0
1 93 GLN QG 81 no 100.0 99.8 0.363 0.364 0.001 5 3 no 0.045 0 0
1 94 LEU QB 31 no 100.0 99.8 0.862 0.864 0.002 13 6 no 0.058 0 0
1 94 LEU QD 12 no 100.0 99.8 3.857 3.863 0.006 18 9 no 0.101 0 0
1 95 LYS QB 109 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.073 0 0
1 95 LYS QD 122 no 80.0 97.2 0.286 0.294 0.008 1 0 no 0.192 0 0
1 95 LYS QE 108 no 50.0 99.4 0.282 0.284 0.002 2 0 no 0.067 0 0
1 95 LYS QG 63 no 90.0 98.2 1.561 1.590 0.029 6 0 no 0.278 0 0
1 98 ILE QG 37 no 100.0 99.3 4.135 4.164 0.029 11 3 no 0.195 0 0
1 99 ARG QD 40 no 100.0 97.6 1.775 1.818 0.043 11 7 no 0.195 0 0
1 101 TYR QB 44 no 100.0 99.8 1.918 1.922 0.004 10 6 no 0.082 0 0
1 101 TYR QD 18 no 100.0 90.7 52.432 57.791 5.359 17 10 yes 3.081 6 6
1 101 TYR QE 17 no 100.0 90.0 38.009 42.242 4.232 17 9 yes 2.893 6 6
1 102 ASN QB 25 no 100.0 99.6 4.027 4.042 0.014 15 9 no 0.097 0 0
1 102 ASN QD 4 no 100.0 99.3 2.505 2.522 0.017 24 16 no 0.165 0 0
1 103 GLN QB 36 no 100.0 97.9 0.850 0.869 0.019 11 3 no 0.164 0 0
1 103 GLN QE 32 no 100.0 99.9 0.962 0.963 0.001 13 9 no 0.030 0 0
1 103 GLN QG 72 no 100.0 100.0 0.505 0.505 0.000 6 4 no 0.011 0 0
1 104 LYS QB 76 no 100.0 100.0 1.001 1.001 0.000 5 1 no 0.000 0 0
1 104 LYS QD 100 no 30.0 100.0 0.118 0.118 0.000 3 1 no 0.000 0 0
1 104 LYS QE 92 no 50.0 100.0 0.241 0.241 0.000 4 4 no 0.013 0 0
1 104 LYS QG 10 no 100.0 61.7 4.819 7.807 2.989 18 8 yes 2.803 6 6
1 105 TYR QB 26 no 100.0 98.5 1.676 1.701 0.026 15 10 no 0.176 0 0
1 105 TYR QD 39 no 60.0 0.5 0.053 10.284 10.231 11 6 yes 2.901 14 20
1 105 TYR QE 30 no 60.0 18.0 4.485 24.850 20.366 14 9 yes 3.912 37 46
1 106 GLY QA 62 no 90.0 98.7 1.402 1.421 0.019 7 5 no 0.176 0 0
stop_
save_
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