Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
558538 | 2m4m RC | 19013 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 16.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 82.620
_Stereo_assign_list.Total_e_high_states 292.434
_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 LEU QD 147 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLY QA 146 no 10.0 56.6 0.000 0.000 0.000 1 0 no 0.034 0 0
1 5 SER QB 123 no 80.0 98.1 0.574 0.585 0.011 3 0 no 0.336 0 0
1 6 GLU QB 122 no 90.0 90.4 0.023 0.025 0.002 3 0 no 0.456 0 0
1 7 SER QB 145 no 40.0 87.8 0.035 0.040 0.005 1 0 no 0.186 0 0
1 8 GLU QB 90 no 10.0 88.9 0.061 0.069 0.008 5 0 no 0.240 0 0
1 8 GLU QG 144 no 30.0 53.8 0.010 0.019 0.009 1 0 no 0.247 0 0
1 11 ASN QB 70 no 25.0 90.4 0.006 0.007 0.001 7 4 no 0.061 0 0
1 11 ASN QD 97 no 20.0 99.6 0.167 0.168 0.001 5 4 no 0.061 0 0
1 13 VAL QG 12 no 95.0 72.5 2.274 3.136 0.862 18 9 yes 1.874 2 3
1 14 VAL QG 1 no 100.0 80.6 14.862 18.430 3.568 37 17 yes 2.210 23 33
1 15 VAL QG 3 no 80.0 57.4 4.975 8.666 3.690 29 12 yes 2.798 20 38
1 16 PHE QB 29 no 100.0 100.0 0.001 0.001 0.000 11 8 no 0.155 0 0
1 16 PHE QD 14 no 65.0 45.0 2.796 6.213 3.417 14 10 yes 1.883 8 30
1 16 PHE QE 81 no 65.0 31.5 0.323 1.027 0.704 6 4 yes 1.168 1 11
1 17 GLY QA 108 no 100.0 85.5 0.767 0.896 0.130 4 1 no 0.000 0 0
1 18 TYR QB 13 no 100.0 1.7 0.000 0.005 0.005 15 2 no 0.257 0 0
1 18 TYR QD 21 no 65.0 18.9 1.010 5.349 4.339 12 4 yes 3.647 9 26
1 18 TYR QE 40 no 65.0 38.2 1.765 4.619 2.854 9 2 yes 2.542 9 18
1 19 ARG QB 47 no 5.0 53.2 0.006 0.012 0.006 8 2 no 0.163 0 0
1 19 ARG QG 45 no 50.0 95.6 0.319 0.333 0.015 8 0 no 0.278 0 0
1 20 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLU QG 60 no 35.0 94.3 0.200 0.212 0.012 7 1 no 0.324 0 0
1 24 LYS QB 66 no 85.0 100.0 0.002 0.002 0.000 7 3 no 0.000 0 0
1 24 LYS QD 93 no 15.0 38.0 0.068 0.178 0.110 5 1 no 0.578 0 2
1 24 LYS QG 32 no 10.0 88.3 0.006 0.007 0.001 10 2 no 0.126 0 0
1 25 GLN QE 80 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.179 0 0
1 25 GLN QG 10 no 60.0 61.6 0.888 1.443 0.555 19 5 yes 2.113 3 6
1 26 ILE QG 50 no 80.0 53.6 0.796 1.483 0.687 8 3 no 0.312 0 0
1 27 LEU QB 20 no 20.0 88.9 0.016 0.018 0.002 12 4 no 0.127 0 0
1 27 LEU QD 6 no 90.0 99.2 3.336 3.364 0.029 25 7 no 0.484 0 0
1 29 TYR QB 64 no 100.0 100.0 0.001 0.001 0.000 7 2 no 0.077 0 0
1 29 TYR QD 44 no 85.0 83.2 11.323 13.611 2.288 9 4 yes 3.260 4 9
1 29 TYR QE 110 no 85.0 86.0 12.291 14.299 2.008 4 2 yes 2.105 5 5
1 30 PHE QB 53 no 40.0 21.5 0.354 1.645 1.291 8 5 yes 3.362 3 3
1 30 PHE QD 52 no 65.0 39.9 2.449 6.132 3.683 8 4 yes 2.437 24 38
1 30 PHE QE 41 no 65.0 17.5 1.025 5.850 4.825 9 3 yes 2.938 36 50
1 32 GLN QB 92 yes 75.0 69.8 0.952 1.364 0.411 5 1 yes 2.016 2 3
1 32 GLN QE 106 no 100.0 100.0 0.027 0.027 0.000 4 0 no 0.394 0 0
1 33 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 PHE QD 96 yes 85.0 75.9 1.911 2.518 0.607 5 3 yes 1.445 1 7
1 34 GLY QA 121 no 90.0 68.7 0.002 0.004 0.001 3 0 no 0.265 0 0
1 35 GLU QB 105 no 20.0 6.1 0.003 0.050 0.047 4 0 no 0.486 0 0
1 35 GLU QG 142 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.003 0 0
1 36 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 11 no 85.0 96.4 1.908 1.978 0.070 18 3 no 0.583 0 1
1 38 GLU QB 107 no 65.0 99.7 1.282 1.285 0.004 4 1 no 0.214 0 0
1 39 ASP QB 120 no 85.0 62.1 0.011 0.018 0.007 3 0 no 0.448 0 0
1 40 LEU QD 26 no 95.0 97.7 2.037 2.085 0.048 11 1 no 0.444 0 0
1 41 GLU QB 141 no 10.0 82.6 0.003 0.003 0.001 1 0 no 0.078 0 0
1 43 GLU QB 35 no 50.0 97.0 0.573 0.591 0.018 10 5 no 0.281 0 0
1 44 LEU QB 43 no 20.0 63.5 0.095 0.149 0.055 9 4 no 0.473 0 0
1 44 LEU QD 7 no 95.0 99.0 3.112 3.144 0.032 22 9 no 0.282 0 0
1 48 GLU QB 89 no 30.0 53.0 0.087 0.165 0.078 5 0 no 0.548 0 1
1 50 MET QB 119 no 25.0 96.6 0.369 0.382 0.013 3 0 no 0.343 0 0
1 50 MET QG 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 ARG QB 39 no 15.0 83.8 0.005 0.005 0.001 9 2 no 0.111 0 0
1 51 ARG QD 94 no 35.0 86.6 0.098 0.113 0.015 5 2 no 0.418 0 0
1 51 ARG QG 63 no 90.0 98.3 1.129 1.149 0.020 7 2 no 0.287 0 0
1 53 PRO QB 95 no 95.0 97.1 0.001 0.001 0.000 5 3 no 0.062 0 0
1 53 PRO QD 18 no 50.0 94.5 0.320 0.339 0.019 12 3 no 0.488 0 0
1 53 PRO QG 75 no 45.0 98.9 0.385 0.389 0.004 6 0 no 0.254 0 0
1 54 GLY QA 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 TYR QB 79 no 15.0 65.4 0.003 0.004 0.001 6 3 no 0.145 0 0
1 55 TYR QD 109 no 40.0 16.2 0.088 0.544 0.456 4 2 yes 1.166 7 8
1 55 TYR QE 148 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 PHE QB 71 no 90.0 92.0 4.049 4.399 0.350 7 5 no 0.452 0 0
1 56 PHE QD 126 no 90.0 39.9 0.001 0.003 0.002 3 2 no 0.156 0 0
1 57 PHE QB 82 yes 95.0 77.6 0.169 0.218 0.049 6 5 no 0.652 0 1
1 57 PHE QD 111 yes 100.0 100.0 0.332 0.332 0.000 4 3 no 0.040 0 0
1 57 PHE QE 69 yes 100.0 98.8 19.143 19.382 0.239 7 4 no 0.452 0 0
1 58 GLN QB 132 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.138 0 0
1 58 GLN QE 113 no 100.0 100.0 0.001 0.001 0.000 4 4 no 0.058 0 0
1 58 GLN QG 51 no 5.0 92.2 0.007 0.008 0.001 8 4 no 0.058 0 0
1 59 GLN QB 59 no 85.0 43.4 4.185 9.637 5.452 7 1 no 0.071 0 0
1 59 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QB 68 no 5.0 100.0 0.011 0.011 0.000 7 4 no 0.000 0 0
1 61 PRO QD 27 no 100.0 0.0 0.000 0.001 0.001 11 4 no 0.126 0 0
1 62 ASN QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ARG QB 25 no 40.0 21.0 0.011 0.052 0.041 11 1 no 0.646 0 2
1 64 ARG QB 124 no 5.0 100.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 64 ARG QD 140 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.152 0 0
1 64 ARG QG 88 no 65.0 86.2 0.200 0.232 0.032 5 0 no 0.423 0 0
1 65 ARG QB 129 no 25.0 25.7 0.008 0.030 0.022 2 0 no 0.443 0 0
1 65 ARG QG 87 no 85.0 95.6 0.354 0.370 0.016 5 0 no 0.384 0 0
1 66 ILE QG 74 no 35.0 57.8 0.082 0.142 0.060 6 0 no 0.538 0 1
1 67 SER QB 118 no 60.0 94.6 0.487 0.515 0.028 3 0 no 0.375 0 0
1 68 ARG QB 86 no 75.0 98.1 0.314 0.320 0.006 5 0 no 0.240 0 0
1 68 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 GLU QG 58 no 25.0 90.8 0.035 0.039 0.004 7 0 no 0.106 0 0
1 70 HIS QB 73 no 5.0 100.0 0.007 0.007 0.000 6 0 no 0.000 0 0
1 71 GLY QA 103 no 15.0 100.0 0.014 0.014 0.000 4 0 no 0.008 0 0
1 72 ARG QB 30 no 15.0 90.1 0.045 0.050 0.005 10 0 no 0.183 0 0
1 72 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 74 TRP QB 125 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 76 LYS QB 49 no 30.0 18.4 0.350 1.898 1.548 8 3 no 0.425 0 0
1 76 LYS QD 98 no 50.0 37.9 0.765 2.018 1.253 5 5 no 0.000 0 0
1 76 LYS QE 67 no 55.0 11.2 0.244 2.177 1.933 7 4 no 0.425 0 0
1 77 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 77 LEU QD 24 no 80.0 99.5 0.504 0.507 0.003 12 8 no 0.178 0 0
1 79 TYR QB 65 no 20.0 100.0 0.001 0.001 0.000 7 3 no 0.000 0 0
1 79 TYR QD 48 yes 85.0 86.8 1.254 1.444 0.190 8 3 no 0.188 0 0
1 79 TYR QE 137 yes 90.0 95.0 0.440 0.463 0.023 2 1 no 0.633 0 1
1 81 ASN QB 78 no 20.0 96.9 0.151 0.156 0.005 6 3 no 0.133 0 0
1 81 ASN QD 76 no 65.0 96.6 0.152 0.157 0.005 6 2 no 0.200 0 0
1 82 HIS QB 84 no 45.0 33.9 0.005 0.014 0.009 5 0 no 0.186 0 0
1 84 SER QB 72 no 10.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 85 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 85 TYR QD 23 no 95.0 96.6 15.389 15.929 0.540 12 7 yes 2.352 2 2
1 85 TYR QE 37 no 95.0 95.5 22.072 23.102 1.031 10 6 yes 2.081 4 4
1 86 LEU QB 42 no 45.0 99.8 0.087 0.087 0.000 9 4 no 0.031 0 0
1 86 LEU QD 9 no 100.0 83.2 3.394 4.081 0.687 21 11 yes 2.759 3 3
1 87 ARG QB 116 no 60.0 94.2 0.008 0.008 0.000 3 0 no 0.090 0 0
1 89 LEU QB 34 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.091 0 0
1 89 LEU QD 2 no 90.0 99.5 4.700 4.722 0.022 30 19 no 0.277 0 0
1 90 ARG QG 38 no 45.0 97.5 0.144 0.148 0.004 9 0 no 0.133 0 0
1 91 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 HIS QB 102 no 45.0 87.6 0.030 0.034 0.004 4 0 no 0.255 0 0
1 93 GLY QA 127 no 45.0 97.4 0.015 0.016 0.000 2 0 no 0.089 0 0
1 95 ILE QG 101 no 100.0 98.8 1.991 2.016 0.024 4 0 no 0.489 0 0
1 96 TYR QB 19 no 60.0 97.8 0.065 0.067 0.001 12 4 no 0.130 0 0
1 96 TYR QD 15 no 60.0 24.8 2.151 8.683 6.532 13 5 yes 2.801 39 55
1 96 TYR QE 22 no 60.0 20.1 3.079 15.324 12.245 12 6 yes 4.252 39 46
1 97 CYS QB 33 no 95.0 19.1 1.042 5.466 4.425 10 4 no 0.067 0 0
1 98 GLY QA 115 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 101 ILE QG 57 no 5.0 65.6 0.019 0.028 0.010 7 0 no 0.441 0 0
1 103 CYS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 104 VAL QG 8 no 100.0 76.7 3.242 4.225 0.983 22 12 yes 1.483 8 16
1 105 PRO QB 136 no 65.0 100.0 0.291 0.291 0.000 2 1 no 0.000 0 0
1 105 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 11 5 no 0.007 0 0
1 105 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.053 0 0
1 106 TYR QB 91 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.088 0 0
1 106 TYR QD 16 no 85.0 83.3 14.535 17.445 2.910 13 6 yes 2.976 13 19
1 106 TYR QE 36 no 85.0 83.8 23.738 28.329 4.591 10 6 yes 4.218 11 16
1 107 LYS QB 17 no 95.0 16.8 0.001 0.005 0.004 12 2 no 0.233 0 0
1 108 HIS QB 56 no 75.0 50.3 0.002 0.004 0.002 7 0 no 0.133 0 0
1 109 GLU QG 83 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 110 LEU QD 5 no 100.0 93.3 3.203 3.433 0.230 27 15 no 0.941 0 7
1 111 ILE QG 31 no 5.0 36.2 0.004 0.010 0.007 10 2 no 0.240 0 0
1 112 SER QB 139 no 75.0 90.2 0.062 0.069 0.007 1 0 no 0.212 0 0
1 113 GLU QG 62 no 5.0 100.0 0.002 0.002 0.000 7 2 no 0.000 0 0
1 114 LEU QB 61 no 100.0 54.1 0.004 0.008 0.004 7 2 no 0.310 0 0
1 114 LEU QD 4 no 65.0 52.1 0.045 0.087 0.042 29 16 no 0.570 0 1
1 115 SER QB 114 no 45.0 92.8 0.029 0.031 0.002 3 0 no 0.085 0 0
1 116 ARG QG 55 no 5.0 8.0 0.001 0.010 0.009 7 0 no 0.322 0 0
1 117 GLU QB 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.084 0 0
1 119 HIS QB 99 no 90.0 49.5 0.000 0.000 0.000 4 0 no 0.059 0 0
stop_
save_