NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
382222 |
1jdq   |
5060 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jdq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 101
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 21.8
_Stereo_assign_list.Deassign_count 32
_Stereo_assign_list.Deassign_percentage 31.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 45.817
_Stereo_assign_list.Total_e_high_states 132.741
_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 13 LEU QB 89 no 45.0 26.9 0.076 0.283 0.207 2 2 no 0.000 0 0
1 13 LEU QD 66 no 35.0 26.2 0.181 0.692 0.511 4 3 yes 1.183 4 19
1 14 VAL QG 54 no 95.0 89.9 0.066 0.073 0.007 5 4 no 0.543 0 5
1 16 ARG QB 65 no 75.0 55.4 0.052 0.094 0.042 4 3 no 0.749 0 2
1 16 ARG QD 88 no 20.0 2.0 0.001 0.073 0.072 2 2 no 0.749 0 2
1 16 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 LYS QB 20 no 20.0 67.1 0.032 0.048 0.016 11 3 no 0.492 0 0
1 22 LYS QD 95 no 10.0 78.4 0.010 0.013 0.003 1 0 no 0.236 0 0
1 22 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 23 TYR QB 44 no 30.0 62.7 0.278 0.443 0.165 6 1 yes 1.205 1 2
1 24 GLN QB 52 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 24 GLN QG 71 no 55.0 4.1 0.023 0.558 0.535 3 1 yes 1.264 8 9
1 25 VAL QG 5 yes 95.0 88.8 6.354 7.157 0.803 18 9 yes 2.801 2 7
1 27 LYS QB 13 no 85.0 53.7 0.960 1.785 0.826 13 12 no 0.794 0 12
1 27 LYS QD 76 no 65.0 48.5 0.117 0.242 0.124 3 3 no 0.303 0 0
1 27 LYS QG 61 no 65.0 11.3 0.076 0.676 0.600 4 2 yes 1.124 6 14
1 29 LEU QB 31 yes 95.0 98.7 1.672 1.694 0.022 9 5 no 0.091 0 0
1 29 LEU QD 12 no 75.0 74.7 1.873 2.507 0.635 13 7 yes 1.514 6 8
1 30 ASP QB 24 no 90.0 56.0 0.042 0.074 0.033 10 3 no 0.528 0 2
1 31 VAL QG 50 yes 80.0 60.1 0.300 0.499 0.199 5 2 no 0.999 0 4
1 33 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 GLU QG 74 no 50.0 27.3 0.131 0.481 0.350 3 2 yes 1.247 2 7
1 35 VAL QG 6 yes 90.0 71.4 0.866 1.212 0.346 16 10 no 0.797 0 2
1 38 VAL QG 37 yes 100.0 100.0 0.589 0.589 0.000 7 0 no 0.000 0 0
1 41 VAL QG 14 yes 90.0 93.4 0.732 0.784 0.052 12 4 no 0.660 0 2
1 42 GLU QB 86 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 42 GLU QG 64 no 100.0 98.8 0.051 0.052 0.001 4 3 no 0.083 0 0
1 44 LYS QB 56 no 55.0 78.0 0.924 1.185 0.261 4 1 yes 1.478 11 18
1 44 LYS QD 85 no 70.0 60.9 0.144 0.237 0.093 2 1 yes 1.020 1 5
1 44 LYS QG 51 no 65.0 82.4 0.028 0.034 0.006 5 3 no 0.235 0 0
1 45 ARG QB 35 yes 100.0 94.5 1.302 1.377 0.075 8 6 no 0.749 0 2
1 45 ARG QG 84 no 70.0 28.0 0.173 0.618 0.445 2 1 yes 1.228 6 6
1 47 LEU QB 60 no 70.0 26.4 0.079 0.300 0.221 4 2 no 0.116 0 0
1 47 LEU QD 7 no 70.0 61.5 3.104 5.044 1.940 15 5 yes 2.779 24 36
1 48 GLN QB 30 no 80.0 32.7 0.096 0.295 0.198 9 3 no 0.806 0 8
1 48 GLN QG 83 no 20.0 99.9 0.099 0.099 0.000 2 1 no 0.034 0 0
1 49 ASN QB 43 no 75.0 82.4 0.348 0.422 0.074 6 1 yes 1.047 1 2
1 50 MET QB 33 no 50.0 33.0 0.198 0.600 0.402 8 3 no 0.709 0 12
1 50 MET QG 69 no 50.0 29.6 0.119 0.403 0.284 3 0 no 0.932 0 8
1 51 LYS QB 23 no 50.0 24.6 0.425 1.727 1.302 11 8 yes 1.011 1 26
1 51 LYS QD 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 LYS QG 49 no 70.0 38.3 0.102 0.266 0.164 5 2 no 0.650 0 1
1 53 GLY QA 22 yes 100.0 73.6 0.812 1.102 0.290 11 7 no 0.034 0 0
1 54 GLU QB 11 no 100.0 79.5 8.100 10.190 2.090 14 9 no 0.092 0 0
1 54 GLU QG 10 yes 75.0 55.5 1.719 3.096 1.377 14 8 yes 2.392 10 20
1 56 LEU QB 73 no 70.0 4.8 0.005 0.106 0.101 3 2 no 0.238 0 0
1 56 LEU QD 1 no 50.0 7.7 0.363 4.716 4.353 30 16 yes 2.200 30 44
1 57 GLU QB 46 no 60.0 98.2 0.034 0.035 0.001 6 2 no 0.064 0 0
1 57 GLU QG 40 no 60.0 15.6 0.127 0.817 0.690 7 3 yes 1.513 8 8
1 58 VAL QG 17 yes 95.0 92.5 5.272 5.698 0.426 12 8 yes 2.005 2 6
1 61 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 62 TYR QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 MET QB 41 no 70.0 72.1 0.034 0.048 0.013 7 4 no 0.320 0 0
1 64 MET QG 59 no 70.0 64.5 0.588 0.911 0.323 4 2 yes 1.185 4 23
1 65 SER QB 16 no 40.0 11.5 0.135 1.177 1.042 12 7 yes 1.077 4 10
1 66 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 LYS QD 82 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 67 GLU QB 47 no 65.0 89.6 0.023 0.025 0.003 6 3 no 0.185 0 0
1 67 GLU QG 48 no 55.0 26.7 0.190 0.713 0.523 5 2 yes 1.322 9 11
1 68 ARG QB 28 yes 100.0 97.6 1.345 1.379 0.034 10 6 no 0.010 0 0
1 68 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 ARG QG 58 no 60.0 11.9 0.125 1.047 0.923 4 2 yes 1.513 8 12
1 71 GLU QB 38 yes 90.0 82.5 0.313 0.380 0.067 7 2 no 0.877 0 2
1 71 GLU QG 45 no 50.0 11.6 0.028 0.244 0.215 6 2 no 0.675 0 7
1 73 VAL QG 42 no 90.0 81.3 1.458 1.793 0.335 7 5 no 0.724 0 2
1 74 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 74 LYS QD 57 no 60.0 17.4 0.009 0.049 0.041 4 2 no 0.710 0 1
1 74 LYS QG 53 no 70.0 53.1 0.126 0.237 0.111 5 4 no 0.769 0 8
1 75 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 75 LYS QD 93 no 65.0 99.9 0.234 0.234 0.000 1 0 no 0.052 0 0
1 75 LYS QE 70 no 70.0 62.3 0.449 0.721 0.272 3 1 yes 1.020 1 5
1 75 LYS QG 97 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 76 LEU QB 63 yes 100.0 99.9 3.124 3.127 0.003 4 3 no 0.128 0 0
1 76 LEU QD 39 yes 75.0 82.6 2.453 2.971 0.517 7 3 yes 1.149 7 10
1 77 GLY QA 18 no 30.0 10.7 0.005 0.044 0.039 11 2 no 0.432 0 0
1 78 HIS QB 8 yes 95.0 64.3 4.651 7.234 2.583 15 7 yes 2.406 12 16
1 79 GLU QB 96 no 90.0 38.4 0.006 0.015 0.009 1 1 no 0.159 0 0
1 79 GLU QG 34 no 50.0 40.0 0.562 1.405 0.843 8 6 yes 1.664 10 10
1 80 VAL QG 15 no 60.0 21.0 1.801 8.572 6.772 12 5 yes 2.760 24 45
1 81 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 7 no 0.000 0 0
1 81 LEU QD 2 no 75.0 85.4 9.198 10.772 1.575 28 22 yes 1.267 3 11
1 82 GLU QB 27 no 70.0 59.2 0.478 0.808 0.330 10 6 no 0.788 0 12
1 82 GLU QG 32 no 60.0 20.0 0.312 1.559 1.246 9 6 yes 1.480 7 22
1 84 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 84 GLU QG 92 no 70.0 98.7 0.311 0.315 0.004 1 0 no 0.286 0 0
1 85 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 GLU QG 91 yes 80.0 47.4 0.120 0.253 0.133 1 0 yes 1.134 1 3
1 86 VAL QG 4 no 80.0 66.5 3.743 5.632 1.890 19 6 yes 2.654 6 10
1 87 GLY QA 62 yes 100.0 99.7 3.239 3.248 0.008 4 3 no 0.371 0 0
1 89 SER QB 78 no 40.0 100.0 0.132 0.132 0.000 2 1 no 0.000 0 0
1 90 GLU QB 21 no 100.0 100.0 0.729 0.729 0.000 11 4 no 0.015 0 0
1 90 GLU QG 26 yes 80.0 22.1 0.919 4.168 3.249 10 6 no 0.371 0 0
1 91 TRP QB 19 no 55.0 100.0 0.971 0.972 0.000 11 3 no 0.078 0 0
1 92 LYS QB 72 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 92 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 92 LYS QG 90 no 100.0 100.0 0.043 0.043 0.000 1 0 no 0.392 0 0
1 94 TYR QB 3 yes 95.0 56.6 1.538 2.715 1.177 20 11 no 0.670 0 4
1 96 LYS QB 9 no 80.0 69.5 1.537 2.210 0.673 15 8 yes 1.207 1 8
1 96 LYS QD 29 yes 85.0 81.9 1.676 2.047 0.371 9 2 yes 1.682 2 3
1 96 LYS QG 67 yes 80.0 85.0 0.137 0.162 0.024 4 4 no 0.248 0 0
1 97 VAL QG 25 yes 100.0 98.0 6.125 6.251 0.126 10 5 no 0.709 0 6
stop_
save_
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