NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
395172 |
1rot   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1rot
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 34
_Stereo_assign_list.Swap_percentage 39.1
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 23.0
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 35.110
_Stereo_assign_list.Total_e_high_states 324.759
_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 21 GLY QA 40 yes 100.0 98.9 1.052 1.064 0.012 5 0 no 0.094 0 0
1 22 VAL QG 64 yes 100.0 99.9 3.108 3.112 0.004 3 0 no 0.063 0 0
1 23 ASP QB 55 no 100.0 97.8 0.519 0.530 0.012 4 0 no 0.108 0 0
1 25 SER QB 23 no 100.0 90.8 0.440 0.485 0.045 8 0 no 0.207 0 0
1 26 PRO QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLN QE 30 no 100.0 75.7 1.012 1.337 0.325 6 0 yes 0.555 0 1
1 29 ASP QB 87 no 100.0 98.7 0.412 0.418 0.005 1 0 no 0.073 0 0
1 30 GLU QB 63 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 31 GLY QA 24 yes 100.0 67.1 7.114 10.595 3.481 8 1 yes 1.589 1 2
1 32 VAL QG 4 yes 100.0 97.4 19.338 19.854 0.516 20 3 yes 0.615 0 1
1 33 LEU QD 86 no 100.0 96.7 0.004 0.004 0.000 1 0 no 0.064 0 0
1 35 VAL QG 85 no 100.0 76.2 0.242 0.318 0.076 1 0 no 0.275 0 0
1 39 GLU QB 79 no 100.0 93.7 0.816 0.872 0.055 2 0 no 0.234 0 0
1 40 GLY QA 39 no 100.0 61.1 0.030 0.048 0.019 5 0 no 0.088 0 0
1 42 GLY QA 54 yes 100.0 97.8 0.666 0.681 0.015 4 0 no 0.119 0 0
1 44 GLU QG 53 no 100.0 98.1 2.838 2.893 0.055 4 0 no 0.156 0 0
1 46 PRO QB 84 yes 100.0 87.7 0.456 0.520 0.064 1 0 no 0.253 0 0
1 46 PRO QD 78 no 100.0 96.3 0.145 0.151 0.006 2 0 no 0.075 0 0
1 47 MET QG 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.042 0 0
1 48 ILE QG 77 no 100.0 98.2 0.685 0.697 0.013 2 0 no 0.112 0 0
1 49 GLY QA 76 no 100.0 98.0 0.082 0.084 0.002 2 0 no 0.041 0 0
1 50 ASP QB 38 yes 100.0 99.3 1.709 1.720 0.011 5 0 no 0.083 0 0
1 52 VAL QG 5 no 100.0 92.5 31.978 34.554 2.576 20 4 yes 1.434 1 3
1 53 PHE QB 22 yes 100.0 97.6 1.328 1.362 0.033 8 0 no 0.149 0 0
1 54 VAL QG 11 yes 100.0 84.3 14.851 17.611 2.761 13 2 yes 1.136 1 3
1 55 HIS QB 18 no 100.0 50.1 1.035 2.065 1.030 11 3 yes 0.895 0 2
1 56 TYR QB 6 no 100.0 54.4 1.501 2.758 1.257 16 3 yes 0.816 0 3
1 58 GLY QA 14 yes 100.0 89.8 7.362 8.200 0.838 12 0 yes 0.661 0 2
1 59 TRP QB 27 no 100.0 97.7 1.424 1.457 0.033 7 0 no 0.179 0 0
1 60 LEU QB 21 yes 100.0 96.9 2.537 2.619 0.082 9 0 no 0.216 0 0
1 60 LEU QD 62 no 100.0 98.0 0.610 0.623 0.012 3 0 no 0.084 0 0
1 61 LEU QD 75 yes 100.0 97.5 0.416 0.427 0.011 2 0 no 0.102 0 0
1 62 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLY QA 37 no 100.0 99.0 2.148 2.170 0.022 5 0 no 0.136 0 0
1 65 LYS QG 51 no 100.0 97.3 1.101 1.131 0.030 4 0 no 0.159 0 0
1 66 PHE QB 61 no 100.0 0.0 0.000 0.013 0.013 3 0 no 0.095 0 0
1 67 ASP QB 20 yes 100.0 66.3 1.193 1.798 0.605 10 0 yes 0.621 0 1
1 68 SER QB 36 yes 100.0 56.2 0.226 0.402 0.176 5 0 no 0.298 0 0
1 69 SER QB 83 no 100.0 100.0 0.971 0.971 0.000 1 0 no 0.000 0 0
1 70 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 70 LEU QD 12 yes 100.0 57.8 1.237 2.142 0.905 13 3 yes 0.662 0 2
1 71 ASP QB 72 yes 100.0 99.8 2.458 2.464 0.006 2 0 no 0.072 0 0
1 74 ASP QB 50 no 100.0 94.7 0.913 0.964 0.051 4 0 no 0.225 0 0
1 75 LYS QB 60 no 100.0 7.8 0.005 0.059 0.054 3 0 no 0.233 0 0
1 76 PHE QB 9 no 100.0 1.8 0.023 1.304 1.281 13 0 yes 0.688 0 2
1 77 SER QB 35 no 100.0 100.0 0.356 0.356 0.000 5 0 no 0.004 0 0
1 78 PHE QB 41 yes 100.0 98.3 0.339 0.344 0.006 5 2 no 0.076 0 0
1 79 ASP QB 49 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.108 0 0
1 80 LEU QD 2 yes 100.0 99.0 34.405 34.742 0.337 24 1 no 0.350 0 0
1 81 GLY QA 48 yes 100.0 85.2 0.271 0.319 0.047 4 0 no 0.192 0 0
1 82 LYS QB 34 no 100.0 98.0 4.671 4.767 0.096 5 0 no 0.277 0 0
1 82 LYS QG 71 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.100 0 0
1 83 GLY QA 82 yes 100.0 100.0 0.128 0.128 0.000 1 0 no 0.000 0 0
1 84 GLU QB 47 no 100.0 96.6 3.761 3.895 0.133 4 0 no 0.311 0 0
1 85 VAL QG 1 yes 100.0 99.3 45.318 45.631 0.313 26 4 no 0.409 0 0
1 86 ILE QG 26 yes 100.0 97.2 0.523 0.538 0.015 7 0 no 0.123 0 0
1 89 TRP QB 10 no 100.0 60.6 0.584 0.964 0.380 13 2 yes 0.538 0 1
1 93 VAL QG 8 yes 100.0 84.4 5.599 6.634 1.035 14 4 yes 0.839 0 2
1 98 VAL QG 17 yes 100.0 72.8 1.579 2.168 0.590 11 0 yes 0.650 0 1
1 99 GLY QA 46 no 100.0 93.9 0.288 0.307 0.019 4 0 no 0.137 0 0
1 101 LEU QD 45 yes 100.0 98.3 4.189 4.263 0.074 4 0 no 0.220 0 0
1 102 CYS QB 70 no 100.0 99.2 0.583 0.588 0.005 2 0 no 0.067 0 0
1 103 ARG QB 33 yes 100.0 86.1 0.677 0.787 0.109 5 0 no 0.256 0 0
1 104 ILE QG 69 yes 100.0 98.9 0.619 0.626 0.007 2 0 no 0.084 0 0
1 106 CYS QB 44 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.070 0 0
1 108 PRO QB 68 yes 100.0 100.0 0.888 0.888 0.000 2 0 no 0.012 0 0
1 108 PRO QD 25 yes 100.0 99.3 2.175 2.191 0.016 7 0 no 0.126 0 0
1 110 TYR QB 7 no 100.0 98.7 4.309 4.364 0.055 15 2 no 0.215 0 0
1 112 TYR QB 19 no 100.0 42.6 1.724 4.051 2.327 10 0 yes 1.102 1 2
1 113 GLY QA 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLY QA 43 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.126 0 0
1 117 SER QB 16 no 100.0 52.3 0.821 1.572 0.750 11 0 yes 0.587 0 2
1 118 PRO QD 59 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
1 121 ILE QG 66 no 100.0 25.3 0.468 1.852 1.384 2 0 yes 1.070 1 1
1 122 PRO QD 58 no 100.0 97.6 1.054 1.079 0.026 3 0 no 0.132 0 0
1 124 ASN QB 56 no 100.0 22.6 0.202 0.895 0.693 4 2 no 0.039 0 0
1 124 ASN QD 65 yes 100.0 99.8 0.692 0.693 0.002 3 2 no 0.039 0 0
1 127 LEU QD 15 no 100.0 66.9 7.005 10.466 3.460 11 0 yes 1.285 2 2
1 128 VAL QG 32 yes 100.0 99.5 7.732 7.768 0.036 5 0 no 0.189 0 0
1 129 PHE QB 13 yes 100.0 91.6 0.700 0.764 0.065 12 0 no 0.159 0 0
1 130 GLU QB 31 yes 100.0 99.0 4.704 4.753 0.049 5 0 no 0.160 0 0
1 131 VAL QG 3 no 100.0 82.9 28.637 34.527 5.890 24 6 yes 1.126 1 2
1 133 LEU QD 29 no 100.0 94.8 10.208 10.764 0.556 6 0 yes 0.693 0 1
1 134 PHE QB 28 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.145 0 0
1 136 PHE QB 57 no 100.0 99.2 0.175 0.176 0.001 3 0 no 0.037 0 0
1 137 LYS QB 42 yes 100.0 86.4 0.242 0.280 0.038 4 0 no 0.195 0 0
1 138 GLY QA 81 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.175 0 0
stop_
save_
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