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 |
|
|
430758 |
2jox   |
15208 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jox
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.723
_Stereo_assign_list.Total_e_high_states 568.212
_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 CYS QB 89 no 100.0 99.9 1.630 1.632 0.002 8 0 no 0.049 0 0
1 2 GLY QA 54 no 100.0 99.7 1.707 1.712 0.005 14 10 no 0.064 0 0
1 4 CYS QB 49 no 100.0 99.5 0.801 0.805 0.004 14 2 no 0.065 0 0
1 5 VAL QG 3 no 100.0 100.0 58.281 58.282 0.001 38 16 no 0.039 0 0
1 6 GLU QB 67 no 100.0 99.7 1.313 1.316 0.004 11 2 no 0.059 0 0
1 6 GLU QG 28 no 90.0 24.1 0.688 2.859 2.171 18 7 yes 1.346 8 59
1 7 LYS QB 77 no 100.0 82.1 2.148 2.618 0.469 10 5 no 0.027 0 0
1 7 LYS QG 91 no 0.0 0.0 0.000 0.653 0.653 8 4 no 0.281 0 0
1 8 GLU QG 30 no 100.0 99.6 3.580 3.595 0.015 18 11 no 0.162 0 0
1 9 TYR QB 58 no 100.0 98.5 3.474 3.526 0.052 13 10 no 0.084 0 0
1 10 PRO QB 69 no 100.0 97.0 1.892 1.949 0.058 11 3 no 0.000 0 0
1 10 PRO QD 35 no 100.0 97.6 3.699 3.789 0.090 17 7 no 0.034 0 0
1 10 PRO QG 57 no 100.0 100.0 1.170 1.170 0.000 13 4 no 0.000 0 0
1 11 ASN QB 95 no 100.0 99.6 0.497 0.499 0.002 7 2 no 0.044 0 0
1 11 ASN QD 114 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.044 0 0
1 12 ARG QB 48 no 100.0 100.0 3.640 3.640 0.001 14 1 no 0.032 0 0
1 12 ARG QG 109 no 100.0 93.2 0.615 0.660 0.045 4 1 no 0.234 0 0
1 13 GLY QA 98 no 100.0 99.5 0.441 0.443 0.002 6 0 no 0.086 0 0
1 16 CYS QB 14 no 100.0 100.0 3.632 3.632 0.000 21 4 no 0.016 0 0
1 17 LEU QB 85 no 100.0 99.9 0.698 0.698 0.001 9 4 no 0.037 0 0
1 17 LEU QD 32 no 100.0 100.0 4.874 4.874 0.001 17 4 no 0.026 0 0
1 18 GLU QB 73 no 100.0 99.9 1.071 1.073 0.001 10 2 no 0.078 0 0
1 18 GLU QG 39 no 60.0 1.1 0.024 2.272 2.248 16 4 yes 1.288 19 45
1 19 ASN QD 97 no 100.0 0.0 0.000 0.053 0.053 6 0 no 0.363 0 0
1 20 GLY QA 93 yes 100.0 100.0 0.909 0.909 0.000 7 0 no 0.030 0 0
1 21 SER QB 78 no 100.0 95.2 1.318 1.385 0.067 10 6 no 0.042 0 0
1 22 PHE QB 37 no 100.0 99.0 0.825 0.833 0.008 17 8 no 0.085 0 0
1 23 LEU QB 56 no 100.0 99.9 0.729 0.730 0.001 13 4 no 0.064 0 0
1 23 LEU QD 19 no 100.0 39.8 5.101 12.810 7.710 20 12 yes 1.940 51 87
1 24 LEU QB 38 no 100.0 99.7 0.760 0.763 0.002 16 4 no 0.054 0 0
1 24 LEU QD 75 no 100.0 0.0 0.000 0.153 0.153 10 4 no 0.482 0 0
1 25 ASN QB 62 no 100.0 99.0 0.790 0.798 0.008 12 3 no 0.102 0 0
1 25 ASN QD 117 no 100.0 100.0 0.900 0.900 0.000 3 0 no 0.000 0 0
1 26 PHE QB 23 no 100.0 38.9 2.228 5.729 3.501 19 9 no 0.055 0 0
1 28 GLY QA 29 no 100.0 16.0 0.096 0.602 0.505 18 8 yes 0.824 0 17
1 29 CYS QB 72 no 100.0 99.4 0.615 0.619 0.004 10 0 no 0.064 0 0
1 31 VAL QG 31 no 100.0 100.0 17.017 17.022 0.005 17 4 no 0.062 0 0
1 32 CYS QB 92 no 100.0 100.0 1.887 1.887 0.000 8 5 no 0.012 0 0
1 33 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LYS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 34 LYS QG 84 yes 100.0 63.7 0.252 0.396 0.144 9 4 no 0.395 0 0
1 35 ARG QB 40 no 100.0 99.9 1.410 1.412 0.002 16 8 no 0.156 0 0
1 35 ARG QD 65 no 100.0 0.0 0.000 0.672 0.672 12 8 no 0.534 0 1
1 35 ARG QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 107 no 100.0 67.8 0.023 0.035 0.011 4 0 no 0.091 0 0
1 37 PHE QB 33 no 100.0 99.9 5.519 5.522 0.003 17 6 no 0.059 0 0
1 38 MET QB 66 no 100.0 99.7 1.123 1.127 0.003 11 2 no 0.062 0 0
1 38 MET QG 122 no 100.0 98.9 0.723 0.731 0.008 2 1 no 0.137 0 0
1 39 LEU QB 46 no 100.0 99.8 3.197 3.202 0.005 15 7 no 0.057 0 0
1 39 LEU QD 45 no 100.0 100.0 15.591 15.594 0.003 15 6 no 0.052 0 0
1 40 ILE QG 88 no 100.0 68.3 0.042 0.062 0.020 8 0 no 0.176 0 0
1 42 ASN QB 105 no 100.0 99.9 3.945 3.948 0.004 5 2 no 0.072 0 0
1 42 ASN QD 112 no 100.0 0.0 0.000 0.359 0.359 4 2 no 0.775 0 6
1 43 LYS QB 70 no 100.0 99.7 2.945 2.955 0.010 11 4 no 0.109 0 0
1 43 LYS QD 103 no 95.0 70.2 0.221 0.315 0.094 6 4 no 0.408 0 0
1 44 SER QB 80 no 100.0 99.9 0.527 0.527 0.001 9 0 no 0.033 0 0
1 45 LEU QB 36 no 100.0 99.9 4.027 4.029 0.003 17 8 no 0.056 0 0
1 45 LEU QD 24 no 100.0 100.0 21.031 21.032 0.002 19 12 no 0.042 0 0
1 46 LYS QB 42 no 100.0 99.4 5.552 5.588 0.036 15 1 no 0.219 0 0
1 47 GLU QB 83 no 100.0 99.9 2.840 2.842 0.002 9 4 no 0.042 0 0
1 47 GLU QG 52 no 100.0 85.6 0.586 0.685 0.099 14 6 no 0.323 0 0
1 48 GLU QB 100 yes 95.0 93.4 1.698 1.818 0.120 6 2 no 0.764 0 3
1 49 ASP QB 68 no 100.0 57.1 1.199 2.102 0.902 11 3 yes 1.193 1 1
1 50 GLY QA 82 no 100.0 100.0 1.244 1.244 0.000 9 1 no 0.008 0 0
1 51 GLU QB 74 no 100.0 99.9 8.925 8.931 0.007 10 4 no 0.089 0 0
1 51 GLU QG 44 no 100.0 100.0 1.217 1.217 0.000 15 5 no 0.000 0 0
1 52 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 27 no 100.0 98.9 3.691 3.730 0.040 18 5 no 0.219 0 0
1 54 VAL QG 2 no 100.0 99.9 41.555 41.586 0.032 39 18 no 0.346 0 0
1 56 TYR QB 11 no 100.0 99.3 5.180 5.216 0.036 22 8 no 0.309 0 0
1 57 ASP QB 21 no 100.0 100.0 4.744 4.746 0.002 19 7 no 0.057 0 0
1 58 HIS QB 13 no 100.0 99.9 1.640 1.641 0.001 21 4 no 0.034 0 0
1 59 LEU QB 53 no 100.0 100.0 3.570 3.570 0.000 14 7 no 0.019 0 0
1 59 LEU QD 6 no 100.0 98.7 26.687 27.035 0.349 29 15 yes 1.095 6 6
1 60 CYS QB 87 no 100.0 100.0 0.542 0.542 0.000 8 0 no 0.000 0 0
1 61 LYS QB 47 no 100.0 100.0 6.656 6.657 0.001 15 8 no 0.046 0 0
1 61 LYS QD 108 no 100.0 100.0 0.170 0.170 0.000 4 1 no 0.000 0 0
1 61 LYS QG 101 no 100.0 99.6 1.686 1.692 0.006 6 3 no 0.088 0 0
1 62 ASN QB 12 no 100.0 73.1 0.728 0.996 0.268 22 12 no 0.039 0 0
1 62 ASN QD 104 no 100.0 98.4 0.027 0.028 0.000 5 2 no 0.086 0 0
1 63 CYS QB 76 no 100.0 100.0 2.709 2.710 0.000 10 5 no 0.030 0 0
1 64 HIS QB 115 no 100.0 100.0 2.619 2.620 0.001 4 3 no 0.024 0 0
1 66 VAL QG 4 no 100.0 100.0 29.151 29.152 0.001 30 7 no 0.036 0 0
1 69 ARG QB 60 no 100.0 99.6 1.390 1.395 0.006 12 0 no 0.098 0 0
1 70 HIS QB 79 no 100.0 100.0 2.373 2.373 0.000 9 0 no 0.010 0 0
1 71 GLU QG 15 no 100.0 100.0 5.118 5.118 0.000 20 4 no 0.048 0 0
1 72 TYR QB 64 no 100.0 100.0 4.420 4.421 0.001 12 4 no 0.032 0 0
1 74 PHE QB 25 no 100.0 99.8 3.154 3.159 0.005 18 0 no 0.065 0 0
1 75 SER QB 22 no 100.0 99.6 1.887 1.895 0.008 19 8 no 0.089 0 0
1 76 ILE QG 16 no 100.0 98.7 3.416 3.461 0.045 20 5 no 0.200 0 0
1 77 MET QB 116 no 100.0 100.0 1.498 1.498 0.000 3 0 no 0.031 0 0
1 79 GLU QB 55 yes 100.0 16.2 0.303 1.873 1.570 13 0 yes 0.828 0 50
1 79 GLU QG 86 no 100.0 0.0 0.000 0.454 0.454 8 0 no 0.522 0 6
1 80 PHE QB 81 no 100.0 98.8 0.559 0.565 0.007 9 1 no 0.059 0 0
1 81 GLN QB 8 no 100.0 99.7 11.387 11.418 0.031 26 3 no 0.200 0 0
1 81 GLN QG 7 no 100.0 97.7 5.296 5.420 0.124 28 7 no 0.817 0 2
1 82 GLU QB 43 no 100.0 100.0 2.071 2.072 0.001 15 4 no 0.047 0 0
1 82 GLU QG 61 no 100.0 100.0 1.855 1.855 0.000 12 3 no 0.000 0 0
1 85 MET QB 10 no 100.0 99.3 0.941 0.948 0.007 23 4 no 0.085 0 0
1 86 LEU QB 26 no 100.0 99.8 2.920 2.927 0.007 18 5 no 0.056 0 0
1 86 LEU QD 18 no 100.0 100.0 28.992 28.994 0.002 20 9 no 0.038 0 0
1 87 CYS QB 20 no 100.0 99.9 3.303 3.308 0.005 19 4 no 0.051 0 0
1 88 LEU QD 5 no 100.0 100.0 39.422 39.439 0.017 29 11 no 0.162 0 0
1 89 LEU QB 51 no 100.0 99.6 1.690 1.696 0.006 14 6 no 0.082 0 0
1 89 LEU QD 1 no 100.0 100.0 44.214 44.227 0.014 47 21 no 0.137 0 0
1 90 CYS QB 17 no 100.0 99.9 4.675 4.679 0.004 20 8 no 0.056 0 0
1 91 GLY QA 9 no 100.0 62.2 2.046 3.292 1.246 25 15 yes 1.002 2 20
1 92 LYS QB 34 no 100.0 99.3 1.871 1.883 0.013 17 7 no 0.115 0 0
1 92 LYS QG 94 no 100.0 75.8 0.664 0.876 0.212 7 2 no 0.603 0 2
1 94 GLU QB 59 no 100.0 99.9 4.818 4.822 0.003 12 0 no 0.050 0 0
1 95 ASP QB 96 no 100.0 100.0 2.777 2.777 0.000 6 0 no 0.000 0 0
1 97 ILE QG 41 no 100.0 99.9 1.347 1.349 0.001 15 0 no 0.105 0 0
1 99 ILE QG 63 yes 95.0 46.3 0.413 0.891 0.478 12 4 yes 0.971 0 19
1 100 LEU QB 71 no 100.0 100.0 3.093 3.094 0.001 11 6 no 0.085 0 0
1 100 LEU QD 99 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.081 0 0
1 101 PRO QB 118 no 100.0 100.0 0.964 0.964 0.000 2 0 no 0.020 0 0
1 101 PRO QD 90 no 100.0 93.3 1.382 1.481 0.100 8 3 no 0.362 0 0
1 102 ASP QB 111 no 100.0 0.0 0.000 0.607 0.607 4 2 yes 1.086 1 11
1 103 ASP QB 102 no 100.0 0.0 0.000 0.006 0.006 6 4 no 0.104 0 0
1 104 PRO QB 110 no 100.0 90.8 6.021 6.629 0.607 4 2 yes 1.298 4 15
1 104 PRO QD 50 no 100.0 95.5 0.972 1.018 0.046 14 5 no 0.582 0 1
1 105 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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