Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
528212 | 2lgw RC | 17825 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 20.5
_Stereo_assign_list.Deassign_count 24
_Stereo_assign_list.Deassign_percentage 20.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 12.769
_Stereo_assign_list.Total_e_high_states 63.861
_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 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 TYR QB 16 no 66.7 56.5 0.737 1.304 0.567 8 2 yes 1.247 6 21
1 5 TYR QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLU QB 66 no 100.0 100.0 0.012 0.012 0.000 3 0 no 0.000 0 0
1 6 GLU QG 34 yes 93.3 93.8 1.057 1.126 0.070 5 0 no 0.655 0 2
1 7 ILE QG 14 no 100.0 99.5 1.222 1.228 0.007 8 0 no 0.187 0 0
1 8 LEU QB 98 yes 100.0 98.7 0.123 0.125 0.002 2 0 no 0.092 0 0
1 8 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 9 ASP QB 29 yes 93.3 90.1 0.154 0.171 0.017 6 0 no 0.502 0 1
1 10 VAL QG 28 no 100.0 24.1 0.000 0.000 0.000 6 0 no 0.040 0 0
1 11 PRO QB 65 yes 100.0 99.9 0.823 0.824 0.001 3 0 no 0.118 0 0
1 11 PRO QG 97 no 93.3 99.8 0.080 0.080 0.000 2 0 no 0.886 0 1
1 12 ARG QB 96 yes 100.0 89.5 0.196 0.220 0.023 2 0 no 0.256 0 0
1 12 ARG QD 115 no 93.3 92.8 0.026 0.028 0.002 1 0 no 0.643 0 1
1 12 ARG QG 64 no 80.0 11.3 0.016 0.139 0.124 3 0 yes 1.076 1 2
1 13 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 114 no 86.7 57.7 0.050 0.087 0.037 1 0 no 0.594 0 4
1 17 ASP QB 45 no 73.3 64.1 0.207 0.323 0.116 4 0 no 0.739 0 4
1 18 ASP QB 21 no 66.7 68.4 0.754 1.101 0.347 7 0 yes 1.236 11 14
1 19 ILE QG 6 yes 100.0 98.2 0.306 0.312 0.006 10 1 no 0.232 0 0
1 20 LYS QB 27 no 46.7 61.6 0.034 0.056 0.021 6 0 no 0.464 0 0
1 21 LYS QB 37 yes 80.0 95.3 0.159 0.167 0.008 5 1 no 0.337 0 0
1 21 LYS QD 70 no 60.0 53.4 0.208 0.390 0.182 3 1 no 0.542 0 1
1 21 LYS QE 55 no 60.0 42.6 0.473 1.112 0.639 4 3 yes 1.479 2 16
1 21 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 TYR QB 52 yes 86.7 95.2 0.369 0.388 0.019 4 1 no 0.384 0 0
1 23 TYR QD 94 yes 86.7 99.3 1.405 1.415 0.010 2 0 no 0.353 0 0
1 23 TYR QE 93 yes 93.3 99.9 0.847 0.847 0.000 2 0 no 0.084 0 0
1 24 ARG QB 30 yes 86.7 57.4 1.946 3.388 1.442 6 2 yes 1.732 9 18
1 24 ARG QD 72 no 46.7 52.5 0.582 1.109 0.527 3 2 yes 1.044 1 2
1 24 ARG QG 69 no 93.3 82.2 0.354 0.431 0.076 3 1 no 0.763 0 2
1 25 ARG QB 51 no 66.7 100.0 0.399 0.399 0.000 4 1 no 0.000 0 0
1 25 ARG QD 102 no 93.3 99.2 0.018 0.018 0.000 2 1 no 0.521 0 1
1 25 ARG QG 92 yes 100.0 99.6 0.602 0.604 0.002 2 0 no 0.120 0 0
1 26 LYS QB 91 no 86.7 75.2 0.228 0.304 0.075 2 0 no 0.545 0 4
1 26 LYS QD 68 yes 80.0 80.0 1.049 1.311 0.262 3 1 yes 1.095 2 4
1 26 LYS QG 90 no 73.3 61.0 0.428 0.702 0.274 2 0 yes 1.080 5 11
1 28 LEU QB 67 yes 80.0 75.5 0.295 0.390 0.096 3 1 no 0.541 0 5
1 28 LEU QD 50 no 80.0 37.1 0.220 0.593 0.373 4 1 no 0.955 0 8
1 29 GLN QB 49 no 60.0 50.3 0.196 0.390 0.194 4 1 no 0.810 0 6
1 29 GLN QG 48 no 53.3 39.2 0.059 0.150 0.091 4 1 no 0.471 0 0
1 30 TRP QB 26 yes 86.7 88.9 0.377 0.424 0.047 6 0 no 0.752 0 1
1 31 HIS QB 33 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.025 0 0
1 32 PRO QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QG 88 no 100.0 86.2 0.014 0.017 0.002 2 0 no 0.173 0 0
1 33 ASP QB 63 no 60.0 53.0 0.012 0.022 0.011 3 0 no 0.252 0 0
1 34 LYS QB 23 no 53.3 52.5 0.147 0.281 0.133 7 1 no 0.096 0 0
1 34 LYS QD 62 no 60.0 73.2 0.721 0.986 0.265 3 0 yes 1.120 2 4
1 34 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QG 54 yes 100.0 95.4 0.130 0.137 0.006 4 2 no 0.218 0 0
1 35 ASN QB 25 no 53.3 64.6 0.669 1.035 0.366 6 0 yes 1.011 1 9
1 36 PRO QB 87 no 100.0 100.0 1.049 1.049 0.000 2 0 no 0.000 0 0
1 36 PRO QG 61 no 100.0 99.8 1.726 1.730 0.004 3 0 no 0.136 0 0
1 37 ASP QB 32 no 73.3 52.3 0.248 0.474 0.226 5 0 yes 0.739 0 11
1 38 ASN QB 20 no 80.0 83.7 0.021 0.025 0.004 7 0 no 0.246 0 0
1 39 LYS QB 86 yes 100.0 100.0 0.635 0.635 0.000 2 0 no 0.048 0 0
1 39 LYS QD 60 no 46.7 29.2 0.090 0.308 0.218 3 0 yes 1.112 2 4
1 39 LYS QE 112 no 73.3 45.7 0.033 0.071 0.039 1 0 no 0.855 0 2
1 40 GLU QB 44 no 93.3 40.4 0.004 0.011 0.006 4 0 no 0.184 0 0
1 40 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PHE QB 19 no 73.3 94.3 0.219 0.232 0.013 7 0 no 0.180 0 0
1 41 PHE QD 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 PHE QE 110 no 46.7 64.2 0.164 0.256 0.092 1 0 no 0.941 0 2
1 43 GLU QB 84 no 86.7 86.1 0.547 0.635 0.088 2 0 no 0.819 0 2
1 43 GLU QG 43 no 33.3 60.8 0.104 0.171 0.067 4 0 yes 1.147 2 2
1 44 LYS QB 36 no 86.7 97.4 0.057 0.058 0.002 5 1 no 0.376 0 0
1 44 LYS QD 109 no 46.7 20.7 0.065 0.312 0.247 1 0 yes 1.482 1 5
1 44 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 45 LYS QB 12 no 100.0 100.0 0.045 0.045 0.000 9 3 no 0.000 0 0
1 45 LYS QD 8 no 100.0 85.9 0.453 0.527 0.074 10 8 no 0.299 0 0
1 45 LYS QE 7 no 100.0 77.9 0.152 0.194 0.043 10 8 no 0.299 0 0
1 45 LYS QG 1 no 100.0 72.7 0.363 0.499 0.136 16 11 no 0.618 0 3
1 46 PHE QB 18 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 47 LYS QB 83 no 86.7 55.9 0.058 0.104 0.046 2 0 no 0.423 0 0
1 47 LYS QD 82 no 46.7 18.5 0.014 0.078 0.064 2 0 yes 1.016 1 1
1 47 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 GLU QB 81 no 73.3 54.6 0.025 0.046 0.021 2 0 no 0.270 0 0
1 48 GLU QG 80 no 46.7 68.9 0.043 0.063 0.019 2 0 no 0.283 0 0
1 49 VAL QG 2 no 100.0 96.5 12.574 13.033 0.458 13 3 no 0.491 0 0
1 51 GLU QB 59 no 100.0 100.0 0.463 0.463 0.000 3 0 no 0.000 0 0
1 51 GLU QG 13 no 100.0 99.6 0.781 0.784 0.003 8 0 no 0.073 0 0
1 53 TYR QB 5 yes 100.0 100.0 1.859 1.859 0.000 10 1 no 0.043 0 0
1 53 TYR QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 TYR QE 107 yes 80.0 100.0 0.253 0.253 0.000 1 0 no 0.036 0 0
1 54 GLU QB 31 no 60.0 34.2 0.017 0.049 0.032 5 0 no 0.748 0 1
1 54 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 VAL QG 10 no 86.7 56.1 1.078 1.921 0.843 9 1 yes 2.245 2 2
1 56 LEU QB 4 no 80.0 57.7 0.387 0.671 0.284 12 4 yes 1.318 2 2
1 56 LEU QD 3 no 53.3 76.2 0.462 0.606 0.144 13 7 no 0.688 0 1
1 57 SER QB 78 no 66.7 45.7 0.239 0.523 0.284 2 0 no 0.891 0 5
1 58 ASP QB 17 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.077 0 0
1 59 LYS QB 77 no 66.7 8.7 0.025 0.282 0.257 2 0 yes 0.822 0 8
1 59 LYS QD 76 no 53.3 18.2 0.096 0.526 0.430 2 0 yes 1.668 2 5
1 59 LYS QG 75 no 46.7 42.4 0.010 0.024 0.014 2 0 no 0.452 0 0
1 60 HIS QB 57 no 60.0 98.2 0.113 0.115 0.002 3 0 no 0.493 0 0
1 61 LYS QB 35 no 53.3 73.1 0.352 0.482 0.130 5 1 yes 1.196 1 10
1 61 LYS QD 106 no 66.7 31.1 0.035 0.112 0.077 1 0 no 0.969 0 2
1 61 LYS QE 100 no 60.0 8.8 0.020 0.226 0.206 2 1 yes 1.290 1 2
1 61 LYS QG 53 no 73.3 60.0 0.041 0.069 0.027 4 2 no 0.337 0 0
1 62 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 ARG QG 42 no 60.0 49.1 0.566 1.151 0.585 4 0 yes 1.774 7 13
1 63 GLU QB 74 no 60.0 38.3 0.138 0.362 0.223 2 0 no 0.758 0 6
1 63 GLU QG 56 no 33.3 46.3 0.137 0.296 0.159 3 0 no 0.775 0 3
1 64 ILE QG 41 no 20.0 53.7 0.000 0.000 0.000 4 0 no 0.055 0 0
1 65 TYR QB 22 yes 100.0 83.5 0.725 0.868 0.143 7 1 no 0.111 0 0
1 66 ASP QB 24 no 100.0 72.5 0.009 0.012 0.003 6 0 no 0.161 0 0
1 67 ARG QB 11 yes 100.0 59.0 0.414 0.702 0.288 9 2 no 0.000 0 0
1 67 ARG QD 39 yes 86.7 81.2 0.895 1.101 0.207 5 3 yes 1.180 2 2
1 67 ARG QG 38 no 73.3 99.9 0.075 0.075 0.000 5 2 no 0.029 0 0
1 68 TYR QB 15 no 100.0 100.0 0.885 0.885 0.000 8 1 no 0.029 0 0
1 69 GLY QA 40 no 100.0 96.8 1.128 1.166 0.038 4 0 no 0.284 0 0
1 70 ARG QB 47 yes 100.0 100.0 0.450 0.450 0.000 4 1 no 0.000 0 0
1 70 ARG QD 71 no 60.0 90.3 0.681 0.754 0.074 3 2 yes 1.169 9 9
1 70 ARG QG 46 yes 100.0 99.9 2.344 2.345 0.001 4 1 no 0.060 0 0
1 71 GLU QB 73 no 93.3 88.5 0.004 0.004 0.000 2 0 no 0.100 0 0
1 71 GLU QG 103 no 20.0 79.6 0.017 0.021 0.004 1 0 no 0.193 0 0
stop_
save_