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 |
|
|
544643 |
2lcr   |
17628 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lcr
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 8.6
_Stereo_assign_list.Deassign_count 33
_Stereo_assign_list.Deassign_percentage 28.4
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 37.895
_Stereo_assign_list.Total_e_high_states 167.911
_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 PRO QB 85 no 100.0 100.0 0.307 0.307 0.000 4 1 no 0.011 0 0
1 6 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 7 VAL QG 74 no 40.0 73.4 0.982 1.337 0.356 6 2 no 0.571 0 1
1 8 LYS QB 69 no 20.0 19.6 0.057 0.293 0.235 7 0 yes 1.584 1 2
1 8 LYS QG 96 yes 93.3 76.3 0.375 0.492 0.117 2 0 yes 1.218 1 1
1 9 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 11 ARG QB 116 no 60.0 62.1 0.418 0.673 0.255 1 1 yes 1.248 1 2
1 11 ARG QG 108 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 GLY QA 93 yes 100.0 100.0 0.690 0.690 0.000 3 1 no 0.000 0 0
1 13 PRO QB 84 no 6.7 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 13 PRO QD 99 no 46.7 90.0 0.011 0.012 0.001 2 1 no 0.134 0 0
1 14 LEU QB 29 no 80.0 69.0 0.197 0.285 0.088 16 6 no 0.817 0 2
1 14 LEU QD 13 no 86.7 83.3 13.144 15.783 2.639 21 10 yes 2.372 11 15
1 15 VAL QG 8 no 93.3 95.5 1.809 1.895 0.086 30 4 no 0.688 0 1
1 17 CYS QB 20 no 53.3 50.0 0.007 0.014 0.007 17 3 no 0.230 0 0
1 19 CYS QB 3 no 93.3 70.9 1.581 2.231 0.650 36 14 yes 1.522 1 2
1 20 GLU QB 45 no 100.0 99.8 1.757 1.761 0.004 12 3 no 0.128 0 0
1 21 SER QB 32 no 86.7 54.5 0.807 1.481 0.675 16 8 yes 1.178 1 5
1 22 PRO QB 61 yes 100.0 69.6 0.383 0.550 0.167 9 3 no 0.024 0 0
1 22 PRO QD 10 no 100.0 62.0 2.902 4.682 1.780 25 13 yes 1.516 14 17
1 22 PRO QG 62 yes 100.0 100.0 1.040 1.040 0.000 9 4 no 0.000 0 0
1 23 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 24 CYS QB 40 no 80.0 63.6 0.705 1.107 0.403 14 5 yes 1.014 1 4
1 25 LYS QB 83 no 100.0 99.9 0.079 0.079 0.000 4 1 no 0.665 0 3
1 26 GLY QA 79 no 73.3 77.9 1.121 1.440 0.319 5 2 no 0.746 0 7
1 27 PRO QB 51 no 66.7 42.9 0.486 1.133 0.647 11 4 yes 1.362 11 11
1 27 PRO QD 33 no 53.3 11.6 0.242 2.086 1.844 16 9 no 0.766 0 12
1 27 PRO QG 95 no 26.7 23.3 0.054 0.231 0.177 2 0 yes 1.030 1 4
1 29 CYS QB 28 no 93.3 95.2 4.487 4.712 0.225 16 4 yes 1.583 1 2
1 30 ARG QB 68 no 33.3 18.6 0.049 0.265 0.216 8 4 no 0.817 0 1
1 30 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 ARG QG 115 no 53.3 87.0 0.009 0.010 0.001 1 1 no 0.076 0 0
1 31 GLY QA 7 no 100.0 71.6 1.479 2.065 0.586 32 12 yes 1.657 4 4
1 33 TRP QB 11 no 100.0 93.8 0.848 0.903 0.056 22 8 no 0.515 0 2
1 34 CYS QB 60 no 100.0 100.0 1.409 1.409 0.000 9 3 no 0.016 0 0
1 36 VAL QG 2 no 100.0 99.5 14.999 15.068 0.069 40 9 no 0.571 0 1
1 37 VAL QG 4 yes 100.0 89.3 5.711 6.394 0.684 36 17 yes 1.795 2 10
1 38 LEU QB 41 no 80.0 92.4 1.108 1.200 0.092 14 6 no 0.389 0 0
1 38 LEU QD 24 no 100.0 99.4 6.059 6.095 0.036 17 10 no 0.210 0 0
1 39 VAL QG 14 no 100.0 99.9 6.500 6.508 0.008 20 7 no 0.210 0 0
1 40 ARG QB 48 no 60.0 18.1 0.564 3.107 2.544 12 6 yes 4.269 5 12
1 40 ARG QD 102 no 86.7 98.6 0.053 0.054 0.001 2 2 no 0.000 0 0
1 40 ARG QG 55 no 40.0 14.5 0.125 0.866 0.741 10 4 yes 2.474 4 6
1 41 GLU QB 22 no 60.0 82.6 0.984 1.190 0.207 17 8 yes 1.860 6 16
1 41 GLU QG 114 no 80.0 3.9 0.034 0.877 0.843 1 1 no 0.677 0 1
1 42 GLU QB 113 no 6.7 3.6 0.009 0.239 0.231 1 1 no 0.000 0 0
1 43 GLY QA 53 no 60.0 86.3 0.169 0.196 0.027 10 0 no 0.591 0 1
1 44 ARG QB 67 no 33.3 22.3 0.351 1.570 1.219 8 3 yes 1.049 1 4
1 44 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 HIS QB 47 no 60.0 23.5 0.410 1.747 1.337 12 6 no 0.831 0 4
1 46 PRO QB 57 no 33.3 95.6 0.059 0.062 0.003 10 6 no 0.158 0 0
1 46 PRO QD 23 no 73.3 61.2 1.475 2.408 0.933 17 10 yes 2.173 11 16
1 47 GLN QB 71 no 93.3 93.1 0.880 0.945 0.065 7 1 no 0.963 0 1
1 47 GLN QE 89 yes 93.3 97.6 0.674 0.690 0.016 4 2 no 0.304 0 0
1 48 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 48 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 HIS QB 12 no 100.0 86.8 2.394 2.757 0.363 22 11 yes 1.435 2 4
1 50 ARG QB 88 no 73.3 77.4 0.273 0.353 0.080 4 2 yes 1.430 1 6
1 50 ARG QD 92 no 40.0 26.9 0.163 0.606 0.443 3 1 yes 1.179 2 7
1 51 GLY QA 27 no 100.0 100.0 1.427 1.427 0.000 16 4 no 0.040 0 0
1 52 CYS QB 9 no 100.0 89.7 0.317 0.354 0.036 27 14 no 0.730 0 1
1 53 GLY QA 18 yes 100.0 99.9 3.577 3.582 0.005 17 2 no 0.119 0 0
1 54 ASN QB 15 no 46.7 80.6 0.435 0.540 0.105 20 8 no 0.834 0 3
1 54 ASN QD 39 no 60.0 37.0 0.199 0.538 0.339 15 9 yes 1.584 3 6
1 55 LEU QB 44 no 66.7 56.6 0.743 1.313 0.571 13 7 yes 1.603 4 7
1 55 LEU QD 73 no 60.0 99.5 0.803 0.806 0.004 7 5 no 0.190 0 0
1 56 HIS QB 26 no 40.0 100.0 0.116 0.116 0.000 16 4 no 0.000 0 0
1 57 ARG QB 37 no 13.3 100.0 0.043 0.043 0.000 15 8 no 0.000 0 0
1 57 ARG QD 49 no 13.3 86.2 0.067 0.078 0.011 12 9 no 0.327 0 0
1 57 ARG QG 31 no 60.0 40.7 0.056 0.137 0.081 16 8 no 0.773 0 1
1 58 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 58 GLU QG 30 no 40.0 63.0 0.121 0.193 0.071 16 7 no 0.869 0 2
1 59 LEU QB 66 no 80.0 39.7 0.040 0.100 0.060 8 2 no 0.869 0 1
1 59 LEU QD 56 no 93.3 97.8 2.090 2.137 0.046 10 6 no 0.522 0 1
1 60 CYS QB 101 no 6.7 100.0 0.004 0.004 0.000 2 2 no 0.000 0 0
1 61 ARG QB 70 no 53.3 4.6 0.074 1.612 1.538 7 1 no 0.527 0 1
1 62 GLY QA 78 no 100.0 100.0 0.013 0.013 0.000 5 1 no 0.448 0 0
1 63 ARG QB 54 no 93.3 92.9 0.470 0.506 0.036 10 3 no 0.502 0 1
1 64 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 64 PRO QD 76 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 66 GLU QB 105 no 66.7 28.3 0.027 0.094 0.067 1 0 no 0.845 0 2
1 66 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 67 PHE QB 64 no 60.0 19.2 0.296 1.539 1.243 8 1 yes 2.397 7 10
1 68 VAL QG 50 no 80.0 86.1 1.893 2.198 0.305 11 1 no 0.634 0 1
1 69 ASN QB 17 no 53.3 10.3 0.064 0.621 0.557 18 10 yes 1.018 1 4
1 69 ASN QD 38 no 66.7 59.4 0.934 1.572 0.638 15 9 yes 1.654 3 7
1 70 HIS QB 16 no 40.0 60.1 0.319 0.531 0.212 18 4 yes 1.950 1 5
1 71 TYR QB 46 no 100.0 99.8 2.668 2.673 0.005 12 5 no 0.103 0 0
1 72 CYS QB 19 no 53.3 45.6 0.043 0.094 0.051 17 3 no 0.515 0 2
1 73 CYS QB 35 no 80.0 77.1 0.497 0.645 0.148 15 6 no 0.947 0 2
1 74 ASP QB 58 no 40.0 55.9 0.006 0.010 0.004 9 1 no 0.228 0 0
1 75 SER QB 42 no 66.7 25.0 0.035 0.141 0.106 13 4 no 0.780 0 3
1 76 HIS QB 110 no 60.0 74.4 0.386 0.518 0.133 1 1 no 0.780 0 3
1 77 LEU QB 90 no 100.0 98.4 2.073 2.107 0.033 4 3 no 0.399 0 0
1 77 LEU QD 5 no 93.3 91.0 15.495 17.033 1.537 33 4 yes 2.552 8 9
1 78 CYS QB 36 no 46.7 88.3 0.037 0.042 0.005 15 7 no 0.260 0 0
1 79 ASN QB 34 no 26.7 79.5 0.065 0.081 0.017 15 6 no 0.350 0 0
1 80 HIS QB 21 no 100.0 99.6 2.055 2.065 0.009 17 7 no 0.000 0 0
1 81 ASN QB 43 no 40.0 43.2 0.114 0.263 0.149 13 6 no 0.027 0 0
1 81 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 VAL QG 6 no 100.0 99.6 0.738 0.741 0.003 33 10 no 0.121 0 0
1 83 SER QB 25 no 60.0 8.0 0.050 0.628 0.578 16 4 yes 1.938 2 9
1 84 LEU QD 1 no 86.7 79.6 3.721 4.672 0.951 41 20 yes 1.564 5 6
1 85 VAL QG 52 no 80.0 69.6 2.269 3.258 0.989 11 6 yes 1.825 2 7
1 86 LEU QD 63 no 66.7 11.7 0.510 4.370 3.859 9 6 yes 2.646 9 11
1 87 GLU QB 59 no 80.0 72.6 1.345 1.853 0.508 9 2 no 0.518 0 1
1 90 GLN QB 77 yes 80.0 79.9 0.130 0.163 0.033 5 0 no 0.436 0 0
1 92 PRO QB 82 yes 80.0 75.7 0.391 0.516 0.125 4 1 yes 1.028 1 2
1 92 PRO QD 75 no 100.0 99.4 1.428 1.437 0.008 6 3 no 0.120 0 0
1 92 PRO QG 100 no 100.0 99.2 0.811 0.818 0.007 2 2 no 0.098 0 0
1 94 GLU QB 86 yes 93.3 99.3 0.281 0.283 0.002 4 2 no 0.133 0 0
1 95 GLN QB 109 no 13.3 58.2 0.000 0.001 0.000 1 1 no 0.045 0 0
1 96 PRO QB 81 no 100.0 100.0 0.008 0.008 0.000 4 0 no 0.254 0 0
1 97 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 101 GLN QB 97 no 66.7 19.7 0.303 1.537 1.234 2 1 no 0.527 0 1
stop_
save_
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