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 |
|
|
397098 |
1srz   |
6166 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1srz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 86
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 19.8
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 22.1
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 20.328
_Stereo_assign_list.Total_e_high_states 78.404
_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 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 3 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 4 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 6 ARG QB 39 no 95.8 94.3 2.349 2.491 0.142 14 6 no 0.401 0 0
1 6 ARG QG 80 no 62.5 10.4 0.124 1.193 1.069 6 0 yes 1.929 12 14
1 7 ILE QG 59 no 41.7 13.6 0.221 1.631 1.409 10 1 yes 1.279 3 9
1 8 CYS QB 23 yes 79.2 47.5 2.705 5.693 2.988 17 5 yes 2.394 6 11
1 10 LYS QB 45 no 37.5 15.9 0.314 1.970 1.656 13 8 yes 2.709 11 12
1 10 LYS QD 77 no 54.2 8.6 0.012 0.142 0.130 8 6 no 0.401 0 0
1 10 LYS QG 52 no 58.3 15.4 0.022 0.140 0.119 12 7 no 0.401 0 0
1 12 TYR QB 12 no 91.7 66.5 0.866 1.302 0.436 23 9 no 0.186 0 0
1 13 LEU QB 20 no 79.2 69.0 0.061 0.088 0.027 18 8 no 0.323 0 0
1 13 LEU QD 9 no 75.0 89.6 2.780 3.103 0.322 24 9 yes 1.243 1 10
1 15 LEU QB 8 yes 91.7 66.9 0.466 0.696 0.231 24 8 no 0.552 0 1
1 15 LEU QD 2 yes 83.3 80.9 8.556 10.579 2.023 38 18 yes 2.323 12 26
1 16 GLU QB 56 no 83.3 47.1 0.074 0.157 0.083 11 1 no 0.717 0 8
1 17 ASN QB 26 no 100.0 17.3 0.001 0.004 0.003 17 9 no 0.133 0 0
1 17 ASN QD 61 no 100.0 99.5 0.196 0.197 0.001 10 4 no 0.074 0 0
1 18 GLY QA 48 no 91.7 93.1 0.548 0.589 0.041 12 4 no 0.221 0 0
1 19 LYS QD 51 no 41.7 2.4 0.001 0.047 0.046 12 5 no 0.574 0 2
1 19 LYS QG 38 no 45.8 55.6 0.008 0.015 0.007 14 5 no 0.100 0 0
1 20 VAL QG 4 yes 91.7 88.7 6.492 7.323 0.831 33 8 yes 1.967 7 16
1 21 PHE QB 37 no 100.0 98.2 0.087 0.089 0.002 14 4 no 0.351 0 0
1 22 LEU QB 50 no 58.3 45.9 0.037 0.081 0.044 12 5 no 0.928 0 2
1 22 LEU QD 72 no 50.0 66.2 1.214 1.832 0.618 8 3 yes 2.308 13 27
1 24 GLY QA 55 no 58.3 39.1 0.010 0.025 0.015 11 0 no 0.246 0 0
1 27 LEU QB 33 no 100.0 99.8 1.661 1.664 0.003 15 7 no 0.102 0 0
1 28 PRO QB 67 no 100.0 100.0 0.071 0.071 0.000 9 6 no 0.298 0 0
1 28 PRO QD 18 yes 100.0 97.7 0.216 0.221 0.005 19 12 no 0.124 0 0
1 28 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 30 LEU QB 29 yes 75.0 65.9 0.787 1.193 0.407 16 6 no 0.437 0 0
1 30 LEU QD 84 yes 87.5 82.5 1.702 2.063 0.362 4 3 yes 1.271 2 5
1 31 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.062 0 0
1 32 GLY QA 57 no 70.8 1.8 0.021 1.165 1.143 11 6 no 0.246 0 0
1 34 ARG QB 31 no 100.0 0.0 0.000 0.001 0.001 15 5 no 0.118 0 0
1 34 ARG QG 60 no 50.0 61.3 0.139 0.226 0.087 10 4 no 0.767 0 3
1 35 VAL QG 3 no 91.7 97.0 5.556 5.729 0.173 37 11 yes 1.148 1 5
1 36 GLU QB 16 no 91.7 79.2 0.054 0.068 0.014 20 12 no 0.436 0 0
1 36 GLU QG 75 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.122 0 0
1 37 PHE QB 13 yes 100.0 61.5 0.865 1.406 0.541 23 10 no 0.000 0 0
1 38 ARG QB 35 no 70.8 19.9 0.018 0.090 0.072 15 9 no 0.323 0 0
1 38 ARG QD 66 no 25.0 11.3 0.007 0.059 0.052 9 5 no 0.889 0 2
1 38 ARG QG 44 no 100.0 38.6 0.053 0.137 0.084 13 7 no 0.702 0 2
1 39 CYS QB 17 yes 100.0 100.0 0.453 0.453 0.000 19 5 no 0.000 0 0
1 40 ASP QB 43 no 50.0 42.0 0.064 0.153 0.088 13 5 no 0.716 0 3
1 41 PRO QB 46 no 70.8 100.0 0.050 0.050 0.000 13 9 no 0.000 0 0
1 41 PRO QD 19 yes 100.0 88.5 0.764 0.863 0.100 19 13 no 0.716 0 3
1 41 PRO QG 64 no 41.7 100.0 0.034 0.034 0.000 10 8 no 0.000 0 0
1 42 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 PHE QB 10 no 100.0 99.9 1.265 1.266 0.001 23 6 no 0.038 0 0
1 45 LEU QB 24 no 100.0 97.3 0.000 0.000 0.000 17 6 no 0.033 0 0
1 45 LEU QD 1 no 62.5 58.1 0.136 0.235 0.099 44 27 yes 0.604 0 14
1 46 VAL QG 22 no 95.8 97.5 4.057 4.161 0.104 17 3 yes 1.070 1 3
1 47 GLY QA 49 no 66.7 88.1 0.101 0.115 0.014 12 5 no 0.969 0 2
1 48 SER QB 47 yes 91.7 60.4 0.100 0.166 0.066 12 1 no 0.584 0 1
1 49 SER QB 62 no 58.3 54.5 1.170 2.149 0.978 10 5 yes 1.966 14 14
1 50 ARG QB 79 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 50 ARG QG 81 no 41.7 53.5 0.005 0.009 0.004 5 1 no 0.226 0 0
1 51 SER QB 7 no 100.0 0.0 0.000 0.031 0.031 24 5 no 0.036 0 0
1 52 VAL QG 11 yes 79.2 72.6 4.511 6.210 1.699 23 8 yes 2.443 13 20
1 53 CYS QB 21 no 45.8 6.8 0.018 0.259 0.241 17 1 yes 1.116 1 9
1 54 SER QB 34 no 54.2 44.2 0.248 0.562 0.313 15 8 no 0.000 0 0
1 55 GLN QB 58 no 87.5 82.3 0.056 0.068 0.012 11 7 no 0.311 0 0
1 55 GLN QG 74 no 83.3 73.4 0.052 0.071 0.019 8 4 no 0.311 0 0
1 56 GLY QA 32 no 33.3 2.4 0.003 0.144 0.141 15 6 yes 1.167 1 3
1 57 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 13 5 no 0.000 0 0
1 57 GLN QE 83 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 58 TRP QB 15 yes 100.0 99.8 0.830 0.831 0.001 21 1 no 0.100 0 0
1 61 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 61 PRO QD 41 yes 100.0 100.0 0.396 0.396 0.000 14 8 no 0.067 0 0
1 61 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 62 LYS QB 40 yes 100.0 99.5 0.119 0.120 0.001 14 7 no 0.080 0 0
1 62 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 12 10 no 0.012 0 0
1 62 LYS QE 30 no 62.5 23.4 0.156 0.667 0.511 16 11 yes 1.418 6 9
1 62 LYS QG 6 no 62.5 78.5 1.392 1.773 0.381 26 19 yes 1.323 4 6
1 63 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 23 13 no 0.039 0 0
1 63 PRO QD 27 yes 100.0 98.1 0.107 0.109 0.002 17 11 no 0.000 0 0
1 63 PRO QG 5 yes 100.0 95.1 0.577 0.606 0.030 28 19 no 0.000 0 0
1 65 CYS QB 25 no 100.0 97.8 0.128 0.131 0.003 17 9 no 0.133 0 0
1 66 GLN QB 36 no 91.7 77.5 0.052 0.067 0.015 14 2 no 0.499 0 0
1 66 GLN QE 82 no 29.2 89.8 0.207 0.230 0.024 5 2 no 0.049 0 0
1 67 VAL QG 28 no 87.5 92.7 2.714 2.927 0.213 16 2 yes 1.814 1 2
1 68 ASN QB 73 no 50.0 26.9 0.016 0.060 0.044 8 4 no 0.691 0 1
1 68 ASN QD 65 no 95.8 48.0 0.001 0.002 0.001 9 4 no 0.165 0 0
stop_
save_
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