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 |
|
|
626316 |
5yz9   |
36143 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yz9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 3.876
_Stereo_assign_list.Total_e_high_states 60.131
_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 6 VAL QG 2 no 100.0 97.7 16.649 17.037 0.388 22 1 no 0.443 0 0
1 7 GLU QB 30 yes 96.0 85.7 0.109 0.128 0.018 6 0 no 0.313 0 0
1 7 GLU QG 40 no 92.0 98.7 1.853 1.878 0.024 5 1 no 0.423 0 0
1 8 LYS QB 22 no 88.0 31.5 0.037 0.117 0.080 7 0 no 0.276 0 0
1 8 LYS QG 39 no 100.0 98.8 0.997 1.009 0.012 5 0 no 0.150 0 0
1 9 PHE QB 29 no 100.0 90.4 0.644 0.712 0.068 6 0 no 0.456 0 0
1 10 ARG QB 38 no 100.0 99.2 3.383 3.409 0.026 5 0 no 0.231 0 0
1 10 ARG QD 78 no 64.0 92.3 0.049 0.053 0.004 2 0 no 0.153 0 0
1 12 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 ARG QG 107 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.085 0 0
1 13 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 63 no 52.0 99.9 0.106 0.106 0.000 3 1 no 0.048 0 0
1 14 ARG QD 51 no 20.0 98.5 0.007 0.007 0.000 4 4 no 0.048 0 0
1 14 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 16 GLN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLN QG 61 no 24.0 99.4 0.024 0.024 0.000 3 0 no 0.048 0 0
1 17 VAL QG 20 no 100.0 94.7 0.821 0.866 0.046 8 0 no 0.268 0 0
1 18 GLN QG 60 no 48.0 85.1 0.702 0.825 0.123 3 0 no 0.509 0 4
1 19 GLU QB 37 no 100.0 100.0 2.017 2.018 0.000 5 0 no 0.074 0 0
1 19 GLU QG 48 no 56.0 87.6 0.088 0.101 0.013 4 0 no 0.320 0 0
1 20 PHE QB 19 no 100.0 24.5 0.025 0.102 0.077 8 0 no 0.183 0 0
1 20 PHE QD 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 CYS QB 47 no 68.0 6.5 0.013 0.195 0.182 4 0 no 0.497 0 0
1 22 ASP QB 8 no 92.0 5.3 0.012 0.226 0.214 12 0 no 0.465 0 0
1 23 TYR QB 6 no 100.0 4.3 0.008 0.189 0.181 13 2 no 0.379 0 0
1 23 TYR QD 64 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 24 GLY QA 46 no 100.0 97.9 0.469 0.479 0.010 4 0 no 0.193 0 0
1 26 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 26 LYS QD 105 no 80.0 98.1 0.419 0.428 0.008 1 0 no 0.204 0 0
1 26 LYS QG 104 no 96.0 61.4 0.009 0.015 0.006 1 0 no 0.604 0 1
1 27 GLU QB 35 no 100.0 58.5 0.078 0.133 0.055 5 0 no 0.383 0 0
1 27 GLU QG 59 no 100.0 99.8 0.352 0.352 0.001 3 0 no 0.077 0 0
1 28 GLU QG 103 no 76.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 29 CYS QB 18 no 100.0 90.4 0.312 0.345 0.033 8 0 no 0.229 0 0
1 30 MET QB 45 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 30 MET QG 76 no 92.0 89.8 0.099 0.110 0.011 2 0 no 0.217 0 0
1 31 LYS QB 27 no 100.0 48.0 0.120 0.250 0.130 6 0 no 0.415 0 0
1 31 LYS QG 102 yes 100.0 82.5 0.203 0.246 0.043 1 0 no 0.359 0 0
1 33 SER QB 101 no 44.0 97.4 0.207 0.213 0.006 1 0 no 0.375 0 0
1 34 ASP QB 44 no 44.0 62.0 0.001 0.002 0.001 4 0 no 0.074 0 0
1 36 ASP QB 26 no 48.0 75.3 0.041 0.055 0.014 6 0 no 0.248 0 0
1 37 ARG QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QD 74 no 72.0 94.5 0.158 0.167 0.009 2 0 no 0.232 0 0
1 37 ARG QG 73 no 76.0 90.3 0.086 0.095 0.009 2 0 no 0.228 0 0
1 39 CYS QB 43 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 40 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 100 no 100.0 72.0 0.025 0.035 0.010 1 0 no 0.569 0 1
1 41 LYS QG 99 no 20.0 89.5 0.211 0.236 0.025 1 0 no 0.232 0 0
1 42 LEU QB 62 no 100.0 78.8 0.141 0.178 0.038 3 1 no 0.208 0 0
1 42 LEU QD 50 no 100.0 94.3 0.621 0.659 0.038 4 1 no 0.208 0 0
1 43 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PHE QB 4 no 92.0 3.5 0.013 0.356 0.344 17 1 no 0.372 0 0
1 44 PHE QD 109 no 4.0 100.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 45 ARG QB 58 no 92.0 97.1 0.007 0.007 0.000 3 0 no 0.215 0 0
1 45 ARG QD 98 no 72.0 89.1 0.037 0.042 0.005 1 0 no 0.223 0 0
1 45 ARG QG 57 no 88.0 83.9 0.352 0.420 0.068 3 0 no 0.419 0 0
1 46 ARG QB 56 no 100.0 6.8 0.005 0.079 0.074 3 0 no 0.335 0 0
1 46 ARG QD 81 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.002 0 0
1 46 ARG QG 31 no 96.0 96.8 0.267 0.275 0.009 6 1 no 0.296 0 0
1 47 ILE QG 34 no 64.0 5.0 0.001 0.025 0.023 5 0 no 0.149 0 0
1 48 ILE QG 55 no 100.0 10.3 0.000 0.003 0.003 3 0 no 0.060 0 0
1 49 ASN QB 25 no 96.0 79.2 0.019 0.024 0.005 6 0 no 0.172 0 0
1 49 ASN QD 49 no 100.0 99.5 1.274 1.281 0.006 4 1 no 0.166 0 0
1 51 HIS QB 54 no 24.0 99.9 0.124 0.124 0.000 3 0 no 0.044 0 0
1 53 ASP QB 23 no 12.0 99.1 0.023 0.023 0.000 7 1 no 0.046 0 0
1 54 GLU QB 21 no 100.0 60.1 0.281 0.468 0.187 8 1 no 0.395 0 0
1 54 GLU QG 13 no 100.0 88.3 0.857 0.970 0.114 10 1 no 0.394 0 0
1 55 SER QB 97 no 36.0 56.5 0.015 0.027 0.012 1 0 no 0.259 0 0
1 56 LEU QB 15 no 100.0 96.4 1.619 1.679 0.060 9 5 no 0.232 0 0
1 56 LEU QD 1 no 100.0 97.7 3.267 3.345 0.078 27 11 no 0.318 0 0
1 57 GLY QA 42 no 4.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 CYS QB 24 no 100.0 97.9 3.977 4.062 0.085 6 0 no 0.383 0 0
1 61 PHE QB 41 no 100.0 100.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 61 PHE QD 96 no 88.0 57.6 0.012 0.021 0.009 1 0 no 0.182 0 0
1 62 LEU QB 9 no 100.0 88.5 0.951 1.075 0.124 12 5 no 0.364 0 0
1 62 LEU QD 5 no 96.0 56.7 0.077 0.136 0.059 14 5 no 0.478 0 0
1 63 ASN QB 17 no 60.0 9.1 0.001 0.013 0.011 8 0 no 0.292 0 0
1 65 CYS QB 12 no 100.0 97.8 2.549 2.605 0.057 11 0 no 0.333 0 0
1 66 PHE QB 16 no 100.0 86.8 0.429 0.494 0.065 8 0 no 0.279 0 0
1 66 PHE QD 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 HIS QB 11 no 100.0 90.8 0.992 1.092 0.100 11 0 no 0.437 0 0
1 68 MET QB 53 no 96.0 88.3 0.001 0.001 0.000 3 0 no 0.077 0 0
1 68 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 69 ASP QB 33 no 64.0 74.1 0.007 0.010 0.003 5 0 no 0.116 0 0
1 71 CYS QB 32 no 100.0 97.1 2.330 2.399 0.069 5 0 no 0.461 0 0
1 72 LYS QB 80 no 100.0 96.3 0.202 0.210 0.008 2 1 no 0.161 0 0
1 72 LYS QD 79 no 100.0 99.8 0.947 0.948 0.001 2 1 no 0.140 0 0
1 72 LYS QE 65 no 100.0 100.0 0.694 0.694 0.000 3 3 no 0.053 0 0
1 72 LYS QG 70 no 96.0 99.1 0.061 0.062 0.001 2 0 no 0.111 0 0
1 73 TYR QB 10 no 76.0 1.9 0.003 0.171 0.167 11 0 no 0.357 0 0
1 73 TYR QD 69 no 100.0 100.0 1.148 1.148 0.000 2 0 no 0.000 0 0
1 73 TYR QE 93 no 100.0 100.0 1.102 1.103 0.000 1 0 no 0.056 0 0
1 74 VAL QG 3 no 100.0 85.5 0.524 0.612 0.089 17 1 no 0.283 0 0
1 75 HIS QB 14 no 100.0 95.7 0.119 0.124 0.005 9 0 no 0.092 0 0
1 76 TYR QB 7 no 96.0 63.3 0.010 0.015 0.006 12 0 no 0.108 0 0
1 77 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 77 GLU QG 91 no 96.0 31.3 0.001 0.002 0.001 1 0 no 0.184 0 0
1 78 ILE QG 52 no 100.0 87.3 0.849 0.973 0.124 3 0 no 0.382 0 0
1 81 SER QB 90 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
1 83 ASP QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 85 GLU QB 68 no 24.0 10.9 0.000 0.002 0.002 2 0 no 0.123 0 0
1 85 GLU QG 88 no 96.0 99.8 0.006 0.006 0.000 1 0 no 0.182 0 0
1 87 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 SER QB 85 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 92 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 98 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LEU QB 82 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
stop_
save_
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