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 |
|
|
586397 |
4crp   |
19824 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4crp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 22.7
_Stereo_assign_list.Deassign_count 13
_Stereo_assign_list.Deassign_percentage 10.2
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 15.705
_Stereo_assign_list.Total_e_high_states 173.947
_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 7 SER QB 102 yes 80.0 45.9 0.322 0.702 0.380 6 1 yes 1.517 5 5
1 8 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 9 CYS QB 122 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.158 0 0
1 11 SER QB 101 no 32.0 100.0 0.077 0.077 0.000 6 0 no 0.000 0 0
1 13 GLN QB 78 no 64.0 24.5 0.030 0.121 0.091 9 4 no 0.726 0 2
1 13 GLN QE 123 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 13 GLN QG 46 yes 80.0 67.4 0.101 0.150 0.049 12 5 no 0.424 0 0
1 14 LEU QB 54 yes 100.0 100.0 0.648 0.648 0.000 11 5 no 0.022 0 0
1 14 LEU QD 5 no 100.0 92.9 7.906 8.514 0.607 29 14 no 0.115 0 0
1 15 HIS QB 35 no 100.0 100.0 0.001 0.001 0.000 13 3 no 0.081 0 0
1 19 GLU QB 88 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 19 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 20 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 20 MET QG 53 no 100.0 100.0 0.001 0.001 0.000 11 5 no 0.103 0 0
1 21 HIS QB 113 yes 80.0 55.9 0.102 0.182 0.080 5 0 no 0.838 0 3
1 22 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 23 TRP QB 11 yes 100.0 100.0 0.380 0.380 0.000 20 7 no 0.009 0 0
1 24 CYS QB 40 no 4.0 100.0 0.000 0.000 0.000 12 1 no 0.000 0 0
1 26 PRO QB 33 no 100.0 100.0 0.095 0.095 0.000 14 7 yes 1.340 1 2
1 26 PRO QD 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 26 PRO QG 94 no 100.0 100.0 0.516 0.516 0.000 8 7 no 0.000 0 0
1 27 PHE QB 64 no 100.0 100.0 0.125 0.125 0.000 10 4 no 0.000 0 0
1 27 PHE QD 121 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 27 PHE QE 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 SER QB 52 no 100.0 100.0 0.006 0.006 0.000 11 4 no 0.374 0 0
1 30 ASP QB 73 no 60.0 98.1 0.307 0.313 0.006 9 2 no 0.374 0 0
1 31 GLY QA 65 no 100.0 100.0 1.080 1.080 0.000 10 5 no 0.000 0 0
1 32 GLN QB 24 no 92.0 97.7 0.095 0.097 0.002 15 3 no 0.690 0 2
1 32 GLN QE 116 no 88.0 99.6 0.686 0.689 0.003 4 2 no 0.133 0 0
1 32 GLN QG 34 no 72.0 23.5 0.030 0.129 0.098 14 8 no 0.805 0 4
1 33 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 16 7 no 0.000 0 0
1 33 PRO QD 49 no 48.0 99.5 0.146 0.147 0.001 12 10 no 0.141 0 0
1 33 PRO QG 56 no 56.0 100.0 0.007 0.007 0.000 11 7 no 0.000 0 0
1 35 PRO QB 41 yes 100.0 100.0 0.236 0.236 0.000 12 2 no 0.000 0 0
1 35 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 35 PRO QG 14 yes 100.0 99.9 1.170 1.171 0.001 18 9 no 0.067 0 0
1 36 SER QB 111 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.045 0 0
1 37 LEU QB 21 yes 100.0 99.9 2.282 2.284 0.002 16 6 no 0.065 0 0
1 37 LEU QD 7 no 100.0 96.4 22.409 23.243 0.834 28 8 no 0.113 0 0
1 38 ARG QB 92 yes 96.0 88.6 1.330 1.501 0.171 8 4 no 0.517 0 12
1 38 ARG QD 91 no 68.0 51.4 0.172 0.335 0.163 8 4 no 0.722 0 4
1 38 ARG QG 45 no 68.0 5.3 0.018 0.339 0.321 12 5 no 0.613 0 20
1 39 TRP QB 15 no 92.0 98.6 0.011 0.011 0.000 17 7 no 0.250 0 0
1 40 LEU QB 18 yes 92.0 95.3 0.835 0.876 0.041 16 3 no 0.876 0 1
1 40 LEU QD 10 no 92.0 88.8 21.087 23.736 2.649 21 8 yes 1.988 12 33
1 41 PHE QB 20 no 92.0 99.1 0.033 0.033 0.000 16 5 no 0.485 0 0
1 42 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 42 ASN QD 80 no 60.0 12.2 0.004 0.034 0.030 9 5 no 0.680 0 2
1 43 GLY QA 104 no 96.0 99.5 0.055 0.055 0.000 6 2 no 0.507 0 2
1 44 SER QB 100 no 44.0 53.4 0.031 0.059 0.027 6 0 no 0.447 0 0
1 46 LEU QB 27 no 100.0 99.9 0.262 0.262 0.000 15 7 no 0.044 0 0
1 46 LEU QD 8 no 100.0 99.5 7.656 7.694 0.038 26 11 no 0.485 0 0
1 47 ASN QB 63 no 12.0 98.2 0.001 0.001 0.000 10 4 no 0.012 0 0
1 47 ASN QD 96 no 72.0 100.0 0.266 0.266 0.000 7 4 no 0.008 0 0
1 48 GLU QB 26 yes 92.0 93.2 0.284 0.305 0.021 15 6 no 0.625 0 1
1 48 GLU QG 44 yes 80.0 74.6 0.927 1.244 0.316 12 3 yes 1.766 2 6
1 50 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 51 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 53 PHE QB 76 no 12.0 70.4 0.037 0.053 0.016 9 3 no 0.625 0 1
1 55 GLU QB 51 no 88.0 85.1 0.054 0.063 0.009 11 3 no 0.820 0 3
1 55 GLU QG 75 no 32.0 56.4 0.155 0.276 0.120 9 3 yes 1.311 2 2
1 56 PHE QB 50 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 56 PHE QD 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 57 LEU QB 13 yes 96.0 96.1 1.565 1.629 0.064 18 9 yes 1.112 1 1
1 57 LEU QD 6 no 96.0 78.3 11.348 14.490 3.143 29 15 yes 2.074 3 9
1 58 GLU QB 97 yes 88.0 81.4 1.120 1.376 0.256 7 5 no 0.725 0 3
1 58 GLU QG 109 no 76.0 45.5 0.033 0.072 0.039 6 4 no 0.340 0 0
1 59 PRO QB 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 59 PRO QD 39 yes 100.0 94.2 0.864 0.916 0.053 13 9 no 0.313 0 0
1 59 PRO QG 106 no 100.0 100.0 0.053 0.053 0.000 6 3 no 0.313 0 0
1 62 ASN QB 86 yes 88.0 80.8 0.135 0.168 0.032 8 3 no 0.611 0 1
1 62 ASN QD 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 63 GLU QB 43 no 64.0 28.1 0.233 0.828 0.595 12 3 yes 1.082 3 18
1 63 GLU QG 61 no 48.0 26.0 0.172 0.663 0.491 10 4 yes 1.439 6 11
1 66 ARG QB 90 yes 76.0 95.8 0.391 0.409 0.017 8 4 no 0.287 0 0
1 66 ARG QD 32 no 56.0 66.5 0.198 0.298 0.100 14 7 no 0.645 0 5
1 66 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 67 HIS QB 19 no 40.0 11.5 0.014 0.121 0.107 16 5 no 0.405 0 0
1 68 GLY QA 9 yes 100.0 97.7 2.764 2.828 0.064 21 8 no 0.000 0 0
1 69 CYS QB 30 no 100.0 100.0 0.816 0.816 0.000 14 5 no 0.000 0 0
1 70 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 14 5 no 0.000 0 0
1 70 LEU QD 3 no 100.0 99.9 9.254 9.262 0.008 29 6 no 0.250 0 0
1 71 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 72 LEU QB 55 yes 100.0 99.7 0.547 0.548 0.002 11 6 no 0.111 0 0
1 72 LEU QD 4 no 100.0 93.3 4.653 4.988 0.336 29 10 no 0.151 0 0
1 73 ASN QB 77 no 8.0 88.3 0.003 0.003 0.000 9 4 no 0.083 0 0
1 73 ASN QD 119 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 GLN QB 89 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 74 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 GLN QG 57 no 68.0 29.0 0.002 0.006 0.004 11 8 no 0.279 0 0
1 77 HIS QB 42 no 80.0 72.0 1.239 1.721 0.482 12 3 yes 1.306 4 14
1 79 ASN QB 28 yes 100.0 100.0 0.257 0.257 0.000 14 4 no 0.000 0 0
1 79 ASN QD 79 no 100.0 98.2 0.188 0.191 0.003 9 5 no 0.138 0 0
1 80 ASN QB 60 no 68.0 18.4 0.011 0.060 0.049 10 4 no 0.560 0 2
1 80 ASN QD 67 no 60.0 60.8 0.447 0.735 0.288 10 6 yes 1.185 5 16
1 81 GLY QA 25 yes 100.0 97.8 0.960 0.982 0.022 15 5 no 0.680 0 1
1 82 ASN QB 37 no 52.0 54.2 0.183 0.337 0.154 13 4 no 0.667 0 4
1 82 ASN QD 105 no 52.0 61.4 0.435 0.709 0.274 6 3 yes 1.504 9 12
1 83 TYR QB 17 yes 100.0 99.7 1.490 1.495 0.005 16 1 no 0.186 0 0
1 83 TYR QD 124 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 LEU QB 66 no 100.0 99.8 0.125 0.125 0.000 10 6 no 0.027 0 0
1 85 LEU QD 2 no 100.0 97.6 17.132 17.562 0.430 32 14 no 0.115 0 0
1 86 LEU QB 36 yes 100.0 100.0 0.778 0.778 0.000 13 4 no 0.000 0 0
1 86 LEU QD 1 no 100.0 92.1 22.362 24.286 1.925 33 18 no 0.876 0 1
1 89 ASN QB 31 no 68.0 93.4 0.548 0.587 0.039 14 7 no 0.321 0 0
1 89 ASN QD 108 no 12.0 95.4 0.020 0.021 0.001 6 4 no 0.141 0 0
1 90 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 90 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 91 CYS QB 74 yes 88.0 85.1 0.232 0.272 0.040 9 3 no 0.466 0 0
1 92 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 10 3 no 0.000 0 0
1 93 GLN QB 69 yes 100.0 99.8 0.247 0.247 0.000 9 0 no 0.071 0 0
1 93 GLN QE 98 no 8.0 67.9 0.002 0.002 0.001 7 7 no 0.116 0 0
1 93 GLN QG 16 yes 100.0 100.0 0.478 0.478 0.000 17 8 no 0.000 0 0
1 95 SER QB 58 yes 100.0 100.0 0.765 0.765 0.000 10 2 no 0.013 0 0
1 97 SER QB 83 no 96.0 47.2 0.007 0.016 0.008 8 1 no 0.627 0 1
1 99 MET QB 23 yes 100.0 72.4 0.401 0.554 0.153 15 1 no 0.000 0 0
1 99 MET QG 114 no 40.0 62.0 0.087 0.140 0.053 4 0 no 0.710 0 1
1 102 PHE QB 71 yes 92.0 86.2 0.115 0.134 0.018 9 1 no 0.544 0 1
1 102 PHE QD 115 no 92.0 77.3 0.002 0.002 0.000 4 1 no 0.218 0 0
1 103 MET QB 85 no 56.0 22.7 0.050 0.219 0.169 8 2 yes 0.724 0 13
1 103 MET QG 103 no 88.0 87.3 0.072 0.083 0.011 6 2 no 0.464 0 0
1 104 ASP QB 99 no 84.0 60.0 0.023 0.039 0.015 6 0 no 0.370 0 0
1 105 ASN QB 48 no 72.0 7.5 0.007 0.096 0.089 12 8 no 0.719 0 6
1 105 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 106 PRO QB 38 no 100.0 96.1 0.692 0.721 0.028 13 8 no 0.584 0 1
1 106 PRO QD 12 no 68.0 98.4 0.022 0.022 0.000 19 13 no 0.093 0 0
1 106 PRO QG 82 no 76.0 95.6 0.579 0.606 0.027 9 7 no 0.813 0 1
1 107 PHE QB 72 no 80.0 98.7 2.146 2.174 0.028 9 2 no 0.584 0 1
stop_
save_
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