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 |
|
|
556575 |
2m3d   |
18954 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 106
_Stereo_assign_list.Swap_count 31
_Stereo_assign_list.Swap_percentage 29.2
_Stereo_assign_list.Deassign_count 25
_Stereo_assign_list.Deassign_percentage 23.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 72.100
_Stereo_assign_list.Total_e_high_states 244.094
_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 3 ILE QG 106 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.352 0 0
1 4 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 SER QB 95 no 50.0 32.3 0.058 0.180 0.122 4 1 no 0.809 0 4
1 9 VAL QG 69 no 45.0 39.0 0.414 1.062 0.648 7 2 yes 1.680 9 10
1 10 ASP QB 70 no 70.0 69.6 0.646 0.928 0.282 7 3 no 0.809 0 8
1 11 GLN QB 85 no 45.0 21.6 0.006 0.026 0.020 5 0 no 0.305 0 0
1 11 GLN QE 100 yes 95.0 12.4 0.126 1.014 0.888 3 2 no 0.241 0 0
1 12 ARG QB 104 no 75.0 70.8 0.169 0.239 0.070 1 0 no 0.723 0 3
1 12 ARG QG 103 yes 75.0 86.9 0.124 0.143 0.019 1 0 no 0.469 0 0
1 13 SER QB 84 no 65.0 38.6 0.075 0.194 0.119 5 0 yes 1.352 1 2
1 14 LEU QB 66 no 65.0 78.0 0.048 0.061 0.014 7 1 no 0.226 0 0
1 14 LEU QD 88 no 50.0 62.5 1.687 2.702 1.014 5 3 yes 2.277 6 10
1 15 ILE QG 75 yes 90.0 97.9 0.217 0.222 0.005 6 0 no 0.082 0 0
1 16 ASN QB 99 yes 80.0 75.3 1.196 1.589 0.393 3 2 yes 1.742 3 4
1 16 ASN QD 52 no 90.0 91.6 0.108 0.118 0.010 8 2 no 0.326 0 0
1 18 ASN QB 56 no 60.0 78.1 0.336 0.430 0.094 8 3 yes 1.256 1 1
1 18 ASN QD 80 no 100.0 99.1 0.336 0.339 0.003 6 3 no 0.000 0 0
1 19 VAL QG 21 no 55.0 40.8 0.623 1.528 0.905 12 2 yes 1.385 14 38
1 20 GLY QA 68 no 75.0 8.7 0.088 1.012 0.924 7 2 no 0.606 0 1
1 24 MET QB 44 no 100.0 73.1 5.954 8.139 2.186 9 2 no 0.094 0 0
1 24 MET QG 9 yes 100.0 94.6 0.292 0.308 0.017 16 3 no 0.096 0 0
1 26 LEU QB 30 no 85.0 9.1 0.126 1.378 1.252 11 5 no 0.000 0 0
1 26 LEU QD 4 no 45.0 25.0 3.567 14.242 10.676 29 10 yes 2.808 75 91
1 27 GLN QB 45 no 100.0 97.9 0.244 0.249 0.005 9 4 no 0.144 0 0
1 27 GLN QE 71 no 55.0 71.2 0.403 0.566 0.163 7 5 yes 1.590 4 10
1 27 GLN QG 36 yes 80.0 96.7 0.286 0.295 0.010 10 2 no 0.144 0 0
1 31 GLU QB 55 no 100.0 99.8 2.383 2.387 0.004 8 3 no 0.082 0 0
1 31 GLU QG 65 no 95.0 99.6 0.002 0.002 0.000 7 1 no 0.210 0 0
1 32 MET QB 54 no 100.0 99.8 1.714 1.717 0.003 8 3 no 0.085 0 0
1 33 PRO QB 77 yes 100.0 99.7 2.250 2.256 0.006 6 1 no 0.089 0 0
1 33 PRO QD 35 no 100.0 99.7 0.816 0.818 0.002 10 2 no 0.070 0 0
1 33 PRO QG 78 no 35.0 90.2 0.295 0.327 0.032 6 2 no 0.283 0 0
1 34 ASN QB 28 yes 100.0 76.8 5.015 6.534 1.519 11 4 no 0.085 0 0
1 34 ASN QD 29 no 100.0 99.0 0.681 0.688 0.007 11 5 no 0.085 0 0
1 35 ILE QG 47 yes 100.0 97.4 0.182 0.186 0.005 8 0 no 0.080 0 0
1 37 TYR QB 26 yes 100.0 99.8 2.937 2.943 0.006 11 2 no 0.085 0 0
1 39 TRP QB 15 no 100.0 99.7 1.929 1.935 0.006 13 0 no 0.099 0 0
1 40 LYS QG 74 no 35.0 95.5 0.010 0.011 0.000 6 0 no 0.061 0 0
1 41 GLU QB 61 no 100.0 99.8 3.219 3.225 0.006 7 0 no 0.086 0 0
1 41 GLU QG 41 yes 100.0 99.8 1.945 1.950 0.004 9 1 no 0.077 0 0
1 42 LEU QB 22 yes 100.0 99.8 0.361 0.362 0.001 12 4 no 0.076 0 0
1 42 LEU QD 3 no 50.0 10.0 0.786 7.867 7.082 30 7 yes 2.641 51 82
1 43 LYS QB 33 yes 100.0 100.0 2.457 2.457 0.000 10 1 no 0.057 0 0
1 43 LYS QE 23 yes 100.0 98.9 0.603 0.609 0.006 12 6 no 0.308 0 0
1 43 LYS QG 16 yes 100.0 99.8 2.831 2.838 0.006 13 3 no 0.094 0 0
1 44 GLU QB 51 no 90.0 83.6 0.139 0.166 0.027 8 1 no 0.477 0 0
1 44 GLU QG 98 no 70.0 84.1 0.115 0.137 0.022 3 1 no 0.477 0 0
1 45 GLN QB 20 yes 90.0 86.8 0.612 0.706 0.093 12 2 no 0.787 0 3
1 45 GLN QE 79 no 90.0 97.7 0.138 0.141 0.003 6 3 no 0.085 0 0
1 45 GLN QG 50 no 70.0 31.3 0.096 0.308 0.212 8 1 yes 1.418 1 4
1 46 LEU QB 60 yes 100.0 100.0 1.582 1.582 0.000 7 0 no 0.021 0 0
1 47 GLY QA 49 yes 100.0 99.8 1.186 1.189 0.003 8 1 no 0.094 0 0
1 48 GLU QB 64 no 100.0 99.6 1.030 1.035 0.004 7 1 no 0.084 0 0
1 49 GLU QB 83 no 90.0 90.0 0.330 0.366 0.037 5 0 no 0.608 0 2
1 50 ILE QG 53 no 85.0 24.0 0.194 0.807 0.614 8 3 no 0.251 0 0
1 51 ASP QB 19 no 85.0 98.5 1.330 1.351 0.021 12 2 no 0.308 0 0
1 52 SER QB 93 no 85.0 94.9 0.236 0.249 0.013 4 0 no 0.320 0 0
1 53 LYS QD 97 no 25.0 21.2 0.001 0.004 0.003 3 0 no 0.222 0 0
1 53 LYS QG 73 no 40.0 90.7 0.008 0.009 0.001 6 0 no 0.066 0 0
1 54 VAL QG 1 no 80.0 75.8 15.281 20.167 4.885 33 8 yes 2.050 25 46
1 55 LYS QB 40 no 100.0 99.7 1.543 1.548 0.005 9 1 no 0.082 0 0
1 55 LYS QD 92 no 40.0 80.9 0.097 0.119 0.023 4 0 no 0.378 0 0
1 55 LYS QE 59 no 50.0 30.4 0.098 0.322 0.224 7 0 yes 1.568 2 4
1 57 MET QB 14 no 90.0 91.5 0.518 0.566 0.048 14 4 no 0.153 0 0
1 57 MET QG 12 no 100.0 99.8 1.130 1.132 0.002 15 5 no 0.089 0 0
1 58 VAL QG 58 no 100.0 99.5 0.086 0.086 0.000 7 0 no 0.447 0 0
1 59 PHE QB 63 no 100.0 77.1 2.718 3.524 0.806 7 1 no 0.101 0 0
1 60 LEU QB 34 yes 100.0 99.4 0.980 0.986 0.006 10 2 no 0.087 0 0
1 60 LEU QD 8 yes 100.0 99.4 20.601 20.717 0.116 17 10 no 0.748 0 3
1 61 LYS QB 102 no 75.0 65.0 0.053 0.081 0.028 2 0 no 0.639 0 3
1 62 GLY QA 86 no 100.0 86.1 0.963 1.118 0.155 5 2 no 0.092 0 0
1 64 LEU QB 87 yes 100.0 99.8 3.090 3.095 0.005 5 3 no 0.092 0 0
1 64 LEU QD 10 no 90.0 98.8 14.000 14.174 0.174 16 8 yes 1.094 1 4
1 65 GLY QA 67 no 100.0 100.0 0.075 0.075 0.000 7 2 no 0.490 0 0
1 66 VAL QG 5 no 60.0 24.2 2.525 10.436 7.911 26 6 yes 1.833 65 104
1 67 CYS QB 11 no 85.0 36.7 0.082 0.224 0.142 15 3 yes 1.138 1 2
1 68 PHE QB 7 yes 100.0 69.9 1.530 2.189 0.659 17 7 no 0.075 0 0
1 70 VAL QG 6 yes 100.0 98.2 12.377 12.607 0.231 21 8 yes 1.135 2 4
1 71 PRO QB 25 yes 100.0 43.5 0.950 2.182 1.232 11 2 no 0.085 0 0
1 71 PRO QD 38 no 100.0 100.0 0.433 0.433 0.000 10 3 no 0.039 0 0
1 71 PRO QG 76 yes 100.0 99.9 3.505 3.508 0.003 6 1 no 0.083 0 0
1 74 SER QB 17 no 55.0 85.6 2.069 2.416 0.347 13 4 yes 1.560 12 24
1 77 GLU QB 96 no 5.0 25.5 0.032 0.125 0.093 3 0 yes 1.487 1 2
1 77 GLU QG 94 no 95.0 99.7 0.077 0.077 0.000 4 1 no 0.890 0 3
1 78 ILE QG 48 no 100.0 96.9 2.578 2.662 0.084 8 1 no 0.890 0 3
1 79 GLN QB 62 yes 100.0 99.9 1.577 1.579 0.002 7 1 no 0.104 0 0
1 79 GLN QE 31 no 40.0 11.7 0.140 1.197 1.058 11 6 yes 1.447 10 11
1 79 GLN QG 24 yes 100.0 74.2 3.872 5.217 1.345 11 2 no 0.097 0 0
1 80 GLU QB 91 no 95.0 96.0 0.119 0.124 0.005 4 0 no 0.087 0 0
1 80 GLU QG 82 no 65.0 92.0 0.290 0.316 0.025 5 0 no 0.543 0 1
1 81 LYS QB 18 yes 85.0 54.9 0.420 0.765 0.345 12 0 yes 1.406 3 5
1 81 LYS QG 46 yes 75.0 76.7 0.222 0.290 0.068 8 0 no 0.716 0 2
1 83 HIS QB 90 no 95.0 91.7 0.763 0.832 0.069 4 0 yes 1.152 1 1
1 84 ASP QB 43 no 70.0 49.6 0.755 1.521 0.766 9 2 no 0.922 0 6
1 85 SER QB 89 no 25.0 72.7 0.006 0.008 0.002 4 0 no 0.172 0 0
1 86 ARG QG 81 no 95.0 2.8 0.000 0.001 0.001 5 0 no 0.089 0 0
1 87 ARG QB 57 no 100.0 100.0 0.593 0.593 0.000 7 0 no 0.054 0 0
1 87 ARG QD 32 no 85.0 59.4 0.690 1.161 0.471 10 0 yes 1.519 3 9
1 87 ARG QG 72 yes 95.0 99.9 0.599 0.600 0.001 6 0 no 0.065 0 0
1 88 TRP QB 13 no 100.0 58.3 5.415 9.287 3.872 14 3 no 0.065 0 0
1 89 GLN QE 42 no 100.0 99.2 0.723 0.729 0.006 9 2 no 0.091 0 0
1 89 GLN QG 39 no 70.0 33.3 0.336 1.009 0.673 10 4 yes 1.485 8 8
1 90 LEU QB 37 yes 100.0 99.8 2.572 2.577 0.005 10 3 no 0.081 0 0
1 90 LEU QD 2 no 65.0 38.5 10.070 26.124 16.054 32 11 yes 2.673 118 160
1 92 VAL QG 27 no 75.0 61.7 0.884 1.434 0.549 11 3 yes 1.281 5 10
1 95 GLU QB 101 no 25.0 21.8 0.004 0.020 0.016 2 0 no 0.408 0 0
stop_
save_
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