Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
475743 | 2l0s RC | 17062 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l0s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 41
_Stereo_assign_list.Swap_percentage 32.5
_Stereo_assign_list.Deassign_count 20
_Stereo_assign_list.Deassign_percentage 15.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.525
_Stereo_assign_list.Total_e_high_states 575.104
_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 GLN QB 72 no 60.0 10.1 0.032 0.317 0.285 9 4 yes 1.608 9 23
1 3 GLN QE 14 no 100.0 96.2 3.440 3.576 0.135 17 10 no 0.379 0 0
1 3 GLN QG 121 no 60.0 24.4 0.151 0.621 0.469 3 2 yes 1.383 6 12
1 4 CYS QB 29 yes 100.0 23.5 2.115 9.012 6.897 14 3 yes 1.649 18 20
1 5 LEU QB 6 no 100.0 96.8 2.800 2.893 0.093 20 8 no 0.557 0 1
1 5 LEU QD 2 no 100.0 97.2 34.383 35.389 1.005 41 22 yes 1.675 1 3
1 6 LYS QB 57 yes 100.0 100.0 0.363 0.363 0.000 10 3 no 0.000 0 0
1 6 LYS QD 75 no 55.0 75.8 1.583 2.089 0.506 9 7 yes 1.859 11 13
1 6 LYS QE 125 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 LYS QG 32 no 85.0 66.6 1.584 2.379 0.795 14 8 yes 1.624 1 15
1 7 GLY QA 90 no 100.0 100.0 1.041 1.041 0.000 7 1 no 0.038 0 0
1 9 GLY QA 24 yes 100.0 85.5 4.386 5.130 0.744 15 8 no 0.925 0 7
1 10 GLU QB 110 no 90.0 93.7 0.264 0.282 0.018 4 1 no 0.286 0 0
1 10 GLU QG 98 no 50.0 67.4 0.162 0.241 0.079 6 2 no 0.925 0 6
1 11 ASN QB 94 no 90.0 25.4 0.033 0.131 0.098 7 4 no 0.464 0 0
1 11 ASN QD 115 no 100.0 100.0 0.565 0.565 0.000 4 4 no 0.028 0 0
1 12 TYR QB 48 yes 100.0 99.8 3.275 3.282 0.007 12 6 no 0.187 0 0
1 12 TYR QD 41 yes 100.0 98.8 37.254 37.702 0.448 13 8 no 0.465 0 0
1 12 TYR QE 73 yes 100.0 99.9 9.898 9.909 0.011 9 5 no 0.147 0 0
1 13 ARG QB 40 no 100.0 96.1 2.636 2.743 0.107 13 7 no 0.954 0 3
1 13 ARG QD 33 no 85.0 7.1 1.214 17.007 15.793 14 9 no 0.954 0 4
1 13 ARG QG 102 yes 75.0 40.2 0.640 1.591 0.951 6 3 no 0.347 0 0
1 14 GLY QA 80 no 100.0 100.0 1.001 1.001 0.000 8 3 no 0.000 0 0
1 15 ASN QB 34 yes 95.0 65.2 0.212 0.325 0.113 14 10 no 0.159 0 0
1 15 ASN QD 15 no 100.0 92.9 2.592 2.789 0.197 17 13 no 0.508 0 1
1 16 VAL QG 5 no 100.0 97.5 16.973 17.416 0.443 21 4 no 0.073 0 0
1 18 VAL QG 12 no 100.0 97.7 12.807 13.110 0.302 17 2 no 0.064 0 0
1 20 VAL QG 16 no 100.0 100.0 13.007 13.013 0.005 16 5 no 0.132 0 0
1 21 SER QB 109 yes 100.0 100.0 0.486 0.486 0.000 4 0 no 0.000 0 0
1 22 GLY QA 96 yes 100.0 100.0 0.485 0.485 0.000 6 1 no 0.000 0 0
1 23 HIS QB 28 no 100.0 98.5 2.014 2.045 0.031 14 1 no 0.730 0 1
1 25 CYS QB 118 yes 100.0 100.0 0.814 0.814 0.000 3 0 no 0.000 0 0
1 26 GLN QB 39 no 100.0 100.0 3.875 3.876 0.000 13 6 no 0.051 0 0
1 26 GLN QE 44 yes 80.0 81.4 0.592 0.728 0.136 12 4 no 0.825 0 4
1 26 GLN QG 43 no 100.0 97.5 2.781 2.852 0.071 12 4 no 0.094 0 0
1 27 HIS QB 42 no 100.0 99.9 3.642 3.644 0.003 12 0 no 0.082 0 0
1 28 TRP QB 17 no 100.0 99.9 1.912 1.914 0.002 16 6 no 0.092 0 0
1 29 SER QB 77 yes 100.0 99.8 1.453 1.456 0.003 8 2 no 0.095 0 0
1 31 GLN QB 89 yes 100.0 99.4 2.430 2.444 0.014 7 1 no 0.151 0 0
1 31 GLN QE 68 no 100.0 98.7 0.646 0.655 0.009 9 2 no 0.134 0 0
1 31 GLN QG 101 no 100.0 96.8 2.764 2.855 0.091 6 3 no 0.358 0 0
1 33 PRO QB 100 no 100.0 99.4 0.005 0.005 0.000 6 3 no 0.090 0 0
1 33 PRO QD 52 yes 100.0 99.8 0.720 0.722 0.001 11 6 no 0.051 0 0
1 33 PRO QG 54 no 100.0 99.4 1.762 1.772 0.010 11 7 no 0.128 0 0
1 34 HIS QB 76 no 100.0 99.4 2.504 2.519 0.015 8 1 no 0.155 0 0
1 36 HIS QB 67 no 100.0 99.8 3.714 3.720 0.006 9 1 no 0.129 0 0
1 37 ASN QB 93 no 100.0 37.2 0.322 0.865 0.543 7 4 no 0.632 0 1
1 37 ASN QD 123 yes 90.0 91.8 0.481 0.524 0.043 2 0 no 0.741 0 2
1 38 ARG QB 106 yes 100.0 100.0 2.734 2.734 0.000 5 2 no 0.025 0 0
1 38 ARG QD 37 yes 100.0 99.2 3.148 3.174 0.025 13 5 no 0.201 0 0
1 38 ARG QG 35 no 100.0 94.5 4.392 4.650 0.258 13 4 yes 1.973 1 1
1 40 PRO QB 99 no 100.0 99.8 0.622 0.623 0.001 6 3 no 0.067 0 0
1 40 PRO QD 51 no 100.0 99.9 1.605 1.606 0.001 11 4 no 0.097 0 0
1 40 PRO QG 64 yes 100.0 73.7 2.272 3.083 0.811 10 6 no 0.143 0 0
1 41 GLU QB 70 no 100.0 99.7 1.159 1.162 0.003 9 3 no 0.143 0 0
1 41 GLU QG 92 no 100.0 99.3 0.556 0.560 0.004 7 3 no 0.143 0 0
1 42 ASN QB 60 yes 100.0 52.9 1.212 2.293 1.081 10 4 yes 3.715 2 2
1 42 ASN QD 114 yes 90.0 95.2 0.505 0.531 0.025 4 4 no 0.632 0 1
1 43 PHE QB 49 yes 95.0 97.2 2.425 2.494 0.069 11 2 yes 1.178 1 1
1 43 PHE QD 88 no 95.0 94.4 22.954 24.309 1.355 8 7 yes 2.515 3 3
1 43 PHE QE 103 no 95.0 96.1 5.825 6.059 0.234 6 4 yes 1.820 1 2
1 44 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 44 PRO QD 85 yes 100.0 99.8 2.638 2.644 0.006 8 4 no 0.135 0 0
1 44 PRO QG 62 yes 100.0 95.3 1.687 1.770 0.083 10 5 no 0.030 0 0
1 45 SER QB 108 no 5.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LYS QB 84 no 30.0 27.2 0.229 0.842 0.613 8 4 no 0.453 0 0
1 47 ASN QB 47 yes 75.0 88.8 1.990 2.240 0.250 12 6 yes 1.137 3 5
1 47 ASN QD 63 yes 100.0 99.8 3.778 3.787 0.009 10 6 no 0.148 0 0
1 48 LEU QB 11 yes 100.0 15.2 0.602 3.962 3.360 18 9 no 0.143 0 0
1 48 LEU QD 1 no 100.0 98.1 58.994 60.115 1.122 43 20 yes 1.977 1 15
1 49 ASP QB 36 no 100.0 99.9 3.892 3.897 0.006 13 5 no 0.117 0 0
1 50 GLU QB 10 yes 100.0 99.1 0.645 0.651 0.006 18 9 no 0.121 0 0
1 50 GLU QG 53 no 65.0 50.6 0.985 1.948 0.963 11 7 yes 1.087 2 17
1 51 ASN QB 66 no 85.0 91.1 0.051 0.056 0.005 9 1 no 0.437 0 0
1 51 ASN QD 111 no 40.0 4.4 0.003 0.059 0.056 4 2 no 0.026 0 0
1 52 TYR QB 19 no 100.0 99.3 1.092 1.099 0.007 16 8 no 0.087 0 0
1 52 TYR QD 31 no 100.0 99.9 40.471 40.492 0.021 14 6 no 0.189 0 0
1 52 TYR QE 26 no 100.0 95.2 15.096 15.861 0.765 15 11 yes 1.613 7 7
1 53 CYS QB 56 yes 100.0 100.0 1.570 1.570 0.000 10 3 no 0.012 0 0
1 54 ARG QB 46 yes 100.0 84.9 1.316 1.550 0.234 12 5 no 0.096 0 0
1 54 ARG QD 71 no 100.0 100.0 2.140 2.140 0.001 9 4 no 0.025 0 0
1 54 ARG QG 69 yes 100.0 100.0 0.258 0.258 0.000 9 3 no 0.000 0 0
1 55 ASN QB 13 no 100.0 65.9 2.239 3.398 1.159 17 3 no 0.097 0 0
1 55 ASN QD 18 yes 100.0 99.5 2.851 2.865 0.014 16 7 no 0.120 0 0
1 56 PRO QD 9 yes 100.0 99.4 8.525 8.580 0.055 18 8 no 0.096 0 0
1 56 PRO QG 23 no 100.0 69.6 4.103 5.895 1.793 15 7 no 0.092 0 0
1 57 ASP QB 55 no 100.0 99.8 2.051 2.054 0.003 10 3 no 0.128 0 0
1 58 GLY QA 119 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 59 LYS QB 21 no 100.0 100.0 2.574 2.574 0.000 15 4 no 0.033 0 0
1 59 LYS QG 30 no 100.0 99.9 5.396 5.399 0.003 14 4 no 0.090 0 0
1 60 ARG QB 91 yes 75.0 32.1 0.177 0.552 0.375 7 3 no 0.981 0 8
1 60 ARG QD 112 no 45.0 34.1 0.128 0.375 0.247 4 3 no 0.981 0 8
1 60 ARG QG 59 no 100.0 99.8 2.746 2.752 0.006 10 4 no 0.085 0 0
1 62 PRO QB 61 yes 100.0 98.6 0.551 0.559 0.008 10 5 no 0.145 0 0
1 62 PRO QD 25 no 100.0 99.8 0.183 0.183 0.000 15 9 no 0.033 0 0
1 62 PRO QG 74 no 100.0 97.9 0.144 0.147 0.003 9 6 no 0.069 0 0
1 63 TRP QB 7 no 100.0 100.0 5.652 5.652 0.000 19 3 no 0.000 0 0
1 64 CYS QB 65 no 100.0 99.8 0.645 0.646 0.001 9 0 no 0.076 0 0
1 65 HIS QB 4 no 100.0 99.8 5.383 5.396 0.013 22 5 no 0.309 0 0
1 68 ASN QB 50 no 100.0 95.7 6.025 6.293 0.269 11 4 yes 1.087 2 3
1 68 ASN QD 120 no 95.0 93.8 0.463 0.493 0.030 3 2 no 0.730 0 1
1 69 SER QB 117 no 70.0 67.1 0.058 0.087 0.028 3 0 no 0.468 0 0
1 70 GLN QB 97 no 100.0 99.9 1.669 1.670 0.001 6 2 no 0.073 0 0
1 70 GLN QE 113 yes 100.0 99.4 0.120 0.121 0.001 4 4 no 0.000 0 0
1 70 GLN QG 58 no 85.0 90.8 3.034 3.342 0.309 10 4 yes 1.122 3 6
1 71 VAL QG 3 no 100.0 98.0 17.059 17.409 0.350 23 5 yes 1.117 2 5
1 72 ARG QB 105 yes 75.0 83.7 1.677 2.003 0.326 5 1 no 0.932 0 8
1 72 ARG QG 116 yes 75.0 50.1 0.448 0.893 0.446 3 0 yes 1.723 5 5
1 73 TRP QB 27 yes 100.0 99.9 4.337 4.341 0.004 14 0 no 0.082 0 0
1 74 GLU QB 8 no 100.0 99.3 0.809 0.815 0.006 18 5 no 0.128 0 0
1 74 GLU QG 83 no 40.0 81.5 0.714 0.877 0.163 8 4 no 0.561 0 9
1 75 TYR QB 79 no 100.0 99.9 2.275 2.277 0.002 8 3 no 0.083 0 0
1 75 TYR QD 45 no 100.0 100.0 19.482 19.482 0.000 12 5 no 0.013 0 0
1 75 TYR QE 22 no 100.0 100.0 29.112 29.117 0.005 15 5 no 0.145 0 0
1 76 CYS QB 78 no 100.0 100.0 0.385 0.385 0.000 8 3 no 0.000 0 0
1 77 LYS QB 82 no 60.0 23.3 0.095 0.406 0.312 8 4 yes 1.197 3 4
1 77 LYS QD 107 no 80.0 57.2 0.462 0.808 0.345 5 4 no 0.828 0 2
1 77 LYS QE 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 LYS QG 86 no 60.0 53.7 0.161 0.300 0.139 8 5 no 0.420 0 0
1 78 ILE QG 20 no 100.0 65.5 8.024 12.251 4.227 15 4 no 0.147 0 0
1 79 PRO QB 81 no 100.0 99.9 2.271 2.274 0.003 8 4 no 0.070 0 0
1 79 PRO QD 38 yes 100.0 99.7 3.963 3.977 0.014 13 6 no 0.124 0 0
1 79 PRO QG 87 no 100.0 95.3 0.199 0.209 0.010 8 6 no 0.171 0 0
1 80 SER QB 95 yes 100.0 99.9 1.535 1.536 0.001 6 0 no 0.107 0 0
1 81 CYS QB 104 no 100.0 100.0 0.193 0.193 0.000 5 0 no 0.000 0 0
1 82 ASP QB 122 no 10.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_