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 |
|
|
408587 |
1yzc   |
6552 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1yzc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 28.566
_Stereo_assign_list.Total_e_high_states 343.068
_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 73 no 70.0 93.5 0.106 0.113 0.007 4 0 no 0.265 0 0
1 3 LEU QB 76 no 60.0 95.2 0.243 0.256 0.012 4 2 no 0.310 0 0
1 3 LEU QD 60 no 100.0 99.8 0.919 0.921 0.002 5 1 no 0.095 0 0
1 5 ASP QB 107 no 90.0 97.7 0.611 0.626 0.015 2 0 no 0.333 0 0
1 6 ASN QB 97 no 100.0 97.6 0.792 0.812 0.020 3 2 no 0.326 0 0
1 6 ASN QD 101 no 100.0 99.8 0.837 0.838 0.001 3 3 no 0.087 0 0
1 8 GLU QB 34 no 100.0 97.8 0.627 0.641 0.014 7 0 no 0.206 0 0
1 11 ASN QB 47 no 100.0 99.7 3.799 3.810 0.012 6 3 no 0.194 0 0
1 11 ASN QD 100 no 100.0 100.0 0.470 0.470 0.000 3 3 no 0.000 0 0
1 12 ASP QB 106 no 30.0 98.9 0.212 0.214 0.002 2 0 no 0.153 0 0
1 13 ASN QB 64 no 100.0 95.2 0.419 0.440 0.021 5 3 no 0.241 0 0
1 13 ASN QD 79 no 100.0 100.0 0.762 0.762 0.000 4 3 no 0.000 0 0
1 19 LYS QG 45 no 100.0 99.1 4.056 4.092 0.036 6 1 no 0.256 0 0
1 21 ASP QB 59 no 90.0 96.2 0.628 0.653 0.025 5 1 no 0.358 0 0
1 22 ASN QB 36 no 90.0 90.5 0.426 0.470 0.045 7 3 no 0.340 0 0
1 22 ASN QD 23 no 100.0 97.5 2.486 2.550 0.064 10 3 no 0.293 0 0
1 25 GLN QE 32 no 40.0 91.1 0.371 0.408 0.036 9 6 no 0.363 0 0
1 25 GLN QG 14 no 90.0 96.9 1.977 2.041 0.064 13 5 no 0.403 0 0
1 26 VAL QG 3 no 100.0 98.2 1.345 1.370 0.025 16 2 no 0.223 0 0
1 27 LYS QE 130 no 70.0 99.7 0.212 0.213 0.001 1 0 no 0.082 0 0
1 30 LEU QB 72 no 60.0 51.3 0.014 0.027 0.013 4 0 no 0.119 0 0
1 30 LEU QD 9 no 100.0 99.6 4.662 4.683 0.021 13 1 no 0.265 0 0
1 32 LYS QB 88 no 100.0 100.0 0.753 0.753 0.000 3 0 no 0.000 0 0
1 32 LYS QD 71 no 100.0 99.8 1.738 1.741 0.003 4 0 no 0.119 0 0
1 32 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 LYS QG 93 no 30.0 97.5 0.028 0.029 0.001 3 1 no 0.085 0 0
1 33 MET QB 135 no 100.0 99.0 1.507 1.522 0.015 1 1 no 0.211 0 0
1 33 MET QG 87 no 100.0 0.0 0.000 0.002 0.002 3 0 no 0.099 0 0
1 34 ARG QD 10 no 100.0 94.8 2.704 2.853 0.149 13 2 no 0.514 0 1
1 34 ARG QG 129 no 100.0 98.4 1.421 1.444 0.023 1 0 no 0.227 0 0
1 38 LEU QB 29 no 100.0 99.1 1.200 1.211 0.011 9 3 no 0.155 0 0
1 38 LEU QD 6 no 100.0 86.9 22.953 26.417 3.464 15 7 no 0.141 0 0
1 39 ASP QB 33 no 100.0 99.7 2.992 3.000 0.009 8 0 no 0.132 0 0
1 41 GLN QB 128 no 90.0 97.2 0.002 0.002 0.000 1 0 no 0.103 0 0
1 41 GLN QE 63 no 100.0 96.7 0.611 0.632 0.021 5 3 no 0.346 0 0
1 41 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.036 0 0
1 42 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QD 96 no 60.0 94.2 0.156 0.166 0.010 3 2 no 0.177 0 0
1 42 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 LYS QG 114 no 90.0 99.0 1.051 1.062 0.011 2 1 no 0.211 0 0
1 45 PRO QB 105 no 100.0 100.0 0.554 0.554 0.000 2 0 no 0.000 0 0
1 45 PRO QD 126 no 30.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 PRO QG 125 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.169 0 0
1 46 PRO QB 113 no 50.0 99.1 0.043 0.043 0.000 2 1 no 0.061 0 0
1 46 PRO QD 112 no 100.0 100.0 0.664 0.664 0.000 2 1 no 0.000 0 0
1 46 PRO QG 44 no 100.0 99.6 2.022 2.030 0.008 6 1 no 0.152 0 0
1 47 LYS QB 124 no 90.0 98.3 0.009 0.009 0.000 1 0 no 0.199 0 0
1 47 LYS QD 134 no 50.0 100.0 0.434 0.434 0.000 1 1 no 0.003 0 0
1 47 LYS QG 104 no 50.0 100.0 0.128 0.128 0.000 2 0 no 0.000 0 0
1 48 LEU QB 69 no 100.0 99.3 1.575 1.586 0.010 4 0 no 0.234 0 0
1 48 LEU QD 74 no 100.0 99.3 3.792 3.818 0.026 4 1 no 0.262 0 0
1 49 GLU QB 123 no 50.0 85.4 0.220 0.257 0.037 1 0 no 0.426 0 0
1 50 ASP QB 41 no 90.0 94.2 0.647 0.687 0.040 6 0 no 0.468 0 0
1 51 LYS QB 122 no 100.0 99.5 1.694 1.702 0.009 1 0 no 0.193 0 0
1 51 LYS QG 68 no 100.0 99.9 2.113 2.115 0.002 4 0 no 0.129 0 0
1 52 SER QB 40 no 100.0 99.2 2.179 2.196 0.018 6 0 no 0.224 0 0
1 53 PRO QB 111 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 53 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 53 PRO QG 103 no 100.0 94.6 1.132 1.197 0.065 2 0 no 0.267 0 0
1 54 ASP QB 54 no 100.0 96.9 1.616 1.668 0.052 5 0 no 0.320 0 0
1 55 SER QB 92 no 100.0 97.3 0.763 0.784 0.021 3 1 no 0.316 0 0
1 56 PRO QB 38 no 100.0 99.5 2.847 2.860 0.014 7 4 no 0.172 0 0
1 56 PRO QD 57 no 90.0 80.2 0.065 0.081 0.016 5 1 no 0.384 0 0
1 56 PRO QG 67 no 100.0 98.3 1.030 1.049 0.018 4 0 no 0.252 0 0
1 57 GLU QB 86 no 90.0 96.3 0.377 0.392 0.015 3 0 no 0.222 0 0
1 57 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 MET QB 66 no 40.0 97.5 0.198 0.203 0.005 4 0 no 0.199 0 0
1 58 MET QG 110 no 40.0 99.9 0.248 0.248 0.000 2 1 no 0.053 0 0
1 59 LYS QB 75 no 90.0 96.3 0.740 0.768 0.028 4 2 no 0.366 0 0
1 59 LYS QD 53 no 70.0 93.9 0.834 0.888 0.054 5 0 no 0.277 0 0
1 59 LYS QE 99 no 90.0 97.3 1.013 1.042 0.029 3 3 no 0.366 0 0
1 59 LYS QG 95 no 90.0 99.7 1.118 1.122 0.003 3 2 no 0.109 0 0
1 60 ASP QB 62 no 100.0 91.4 1.411 1.543 0.132 5 3 no 0.419 0 0
1 61 PHE QB 31 no 100.0 65.1 0.495 0.761 0.266 9 5 no 0.224 0 0
1 61 PHE QD 30 yes 100.0 85.2 31.836 37.365 5.529 9 5 no 0.224 0 0
1 61 PHE QE 37 yes 100.0 99.9 36.496 36.538 0.042 7 4 no 0.268 0 0
1 62 ARG QD 18 no 100.0 86.1 0.222 0.257 0.036 12 1 no 0.334 0 0
1 62 ARG QG 27 no 80.0 97.0 0.260 0.268 0.008 9 1 no 0.197 0 0
1 63 HIS QB 85 no 30.0 99.9 0.015 0.015 0.000 3 0 no 0.012 0 0
1 64 GLY QA 25 no 100.0 94.7 1.719 1.816 0.097 10 5 no 0.419 0 0
1 65 PHE QB 98 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 65 PHE QD 15 yes 100.0 74.1 43.464 58.635 15.171 13 6 no 0.233 0 0
1 65 PHE QE 116 yes 100.0 99.9 6.676 6.682 0.006 2 2 no 0.162 0 0
1 66 ASP QB 52 no 50.0 100.0 0.012 0.012 0.000 5 0 no 0.006 0 0
1 67 ILE QG 26 no 100.0 97.5 3.769 3.868 0.098 9 1 no 0.369 0 0
1 68 LEU QB 5 no 100.0 99.2 5.535 5.580 0.045 15 3 no 0.243 0 0
1 68 LEU QD 8 no 100.0 97.7 2.508 2.567 0.059 14 5 no 0.319 0 0
1 69 VAL QG 19 no 30.0 49.9 1.244 2.493 1.249 12 3 no 0.386 0 0
1 71 GLN QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 GLN QE 1 no 100.0 96.0 2.533 2.639 0.106 20 10 no 0.398 0 0
1 71 GLN QG 21 no 40.0 93.2 0.362 0.389 0.026 11 5 no 0.308 0 0
1 72 ILE QG 43 no 100.0 99.5 7.827 7.865 0.038 6 1 no 0.234 0 0
1 73 ASP QB 51 no 70.0 93.7 0.012 0.012 0.001 5 0 no 0.063 0 0
1 74 ASP QB 22 no 100.0 98.7 2.398 2.430 0.032 10 2 no 0.240 0 0
1 76 LEU QB 7 no 100.0 100.0 0.298 0.298 0.000 14 4 no 0.000 0 0
1 76 LEU QD 13 no 100.0 99.9 5.739 5.742 0.003 13 5 no 0.112 0 0
1 77 LYS QB 94 no 100.0 96.1 0.732 0.761 0.030 3 2 no 0.350 0 0
1 77 LYS QD 109 no 100.0 94.6 0.576 0.608 0.033 2 1 no 0.265 0 0
1 77 LYS QE 78 no 100.0 97.2 2.004 2.061 0.058 4 3 no 0.350 0 0
1 77 LYS QG 108 no 40.0 94.0 0.015 0.016 0.001 2 1 no 0.098 0 0
1 78 LEU QB 42 no 100.0 97.7 0.246 0.252 0.006 6 1 no 0.126 0 0
1 78 LEU QD 4 no 100.0 99.6 19.222 19.299 0.077 16 3 no 0.234 0 0
1 80 ASN QB 24 no 100.0 96.7 0.586 0.607 0.020 10 4 no 0.247 0 0
1 80 ASN QD 16 no 100.0 97.5 3.277 3.361 0.084 13 7 no 0.318 0 0
1 81 GLU QB 50 no 100.0 98.8 1.010 1.022 0.013 5 0 no 0.214 0 0
1 81 GLU QG 133 no 90.0 99.4 0.962 0.968 0.005 1 1 no 0.136 0 0
1 82 GLY QA 35 no 100.0 100.0 0.096 0.096 0.000 7 1 no 0.397 0 0
1 83 LYS QB 91 no 100.0 98.6 0.264 0.268 0.004 3 1 no 0.158 0 0
1 83 LYS QD 84 no 80.0 96.1 0.635 0.660 0.026 3 0 no 0.295 0 0
1 83 LYS QG 83 no 50.0 76.2 0.049 0.064 0.015 3 0 no 0.220 0 0
1 84 VAL QG 12 no 100.0 98.5 3.091 3.138 0.047 13 3 no 0.277 0 0
1 85 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 86 GLU QB 49 no 100.0 99.6 0.441 0.443 0.002 5 0 no 0.117 0 0
1 86 GLU QG 17 no 90.0 97.9 0.598 0.611 0.013 12 1 no 0.188 0 0
1 88 GLN QE 20 no 80.0 97.7 0.247 0.253 0.006 11 4 no 0.110 0 0
1 88 GLN QG 11 no 60.0 62.9 0.142 0.226 0.084 13 3 no 0.437 0 0
1 92 GLU QG 56 no 30.0 54.0 0.010 0.019 0.009 5 1 no 0.177 0 0
1 93 GLN QE 39 no 100.0 99.8 0.234 0.234 0.000 6 0 no 0.051 0 0
1 93 GLN QG 118 no 90.0 99.0 0.536 0.541 0.005 1 0 no 0.232 0 0
1 94 LEU QB 28 no 100.0 99.4 6.158 6.197 0.040 9 2 no 0.248 0 0
1 94 LEU QD 2 no 100.0 100.0 6.980 6.982 0.002 18 5 no 0.124 0 0
1 95 LYS QB 82 no 20.0 98.9 0.036 0.037 0.000 3 0 no 0.051 0 0
1 95 LYS QD 117 no 30.0 80.8 0.004 0.005 0.001 1 0 no 0.084 0 0
1 95 LYS QG 102 no 90.0 35.8 0.001 0.003 0.002 2 0 no 0.140 0 0
1 98 GLY QA 90 no 60.0 90.7 0.270 0.298 0.028 3 1 no 0.248 0 0
1 101 GLY QA 81 no 100.0 0.0 0.000 0.029 0.029 3 0 no 0.361 0 0
1 102 ASN QB 48 no 100.0 98.8 2.171 2.198 0.027 6 4 no 0.259 0 0
1 102 ASN QD 65 no 100.0 99.7 2.113 2.120 0.007 5 4 no 0.259 0 0
1 103 GLN QB 46 no 100.0 98.6 4.174 4.231 0.057 6 2 no 0.351 0 0
1 103 GLN QE 77 no 100.0 99.8 1.803 1.806 0.003 4 3 no 0.148 0 0
1 103 GLN QG 55 no 100.0 99.2 3.042 3.065 0.024 5 1 no 0.214 0 0
1 104 LYS QB 89 no 90.0 94.3 0.514 0.545 0.031 3 1 no 0.413 0 0
1 104 LYS QE 132 no 70.0 99.7 0.416 0.417 0.001 1 1 no 0.078 0 0
1 104 LYS QG 131 no 100.0 94.5 1.600 1.693 0.094 1 1 no 0.416 0 0
1 105 GLY QA 115 no 100.0 95.5 2.005 2.099 0.095 2 2 no 0.416 0 0
1 106 GLY QA 80 no 100.0 99.3 2.267 2.284 0.017 3 0 no 0.216 0 0
stop_
save_
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