NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
458857 |
2kr5   |
16624 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kr5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 109
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 8.3
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 26.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 27.416
_Stereo_assign_list.Total_e_high_states 233.385
_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 2 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 2 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 4 LYS QB 85 yes 100.0 99.3 0.384 0.386 0.003 9 1 no 0.155 0 0
1 4 LYS QG 95 no 90.0 30.1 0.006 0.019 0.014 3 0 no 0.467 0 0
1 5 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 6 VAL QG 45 yes 100.0 99.9 0.715 0.716 0.001 24 15 no 0.056 0 0
1 8 VAL QG 9 no 100.0 98.2 14.392 14.654 0.262 60 40 yes 0.922 0 30
1 9 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 10 ASN QB 59 no 75.0 82.8 0.079 0.096 0.016 19 7 no 0.329 0 0
1 10 ASN QD 94 no 100.0 99.6 0.088 0.088 0.000 6 5 no 0.101 0 0
1 11 GLU QB 76 no 95.0 93.8 2.075 2.212 0.138 14 5 yes 1.238 1 2
1 12 LYS QB 62 no 70.0 85.5 0.230 0.269 0.039 18 9 no 0.335 0 0
1 12 LYS QD 68 no 55.0 18.2 0.153 0.842 0.689 16 8 yes 1.503 7 8
1 12 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 LEU QB 53 no 100.0 98.6 2.145 2.176 0.031 21 8 no 0.319 0 0
1 13 LEU QD 8 no 90.0 74.8 9.483 12.671 3.188 61 52 yes 1.647 5 13
1 14 ASP QB 35 no 90.0 83.9 1.158 1.379 0.222 26 16 no 0.754 0 2
1 16 VAL QG 2 no 100.0 98.1 7.004 7.141 0.137 87 58 no 0.594 0 10
1 17 MET QB 41 no 100.0 98.6 1.856 1.882 0.026 25 18 no 0.152 0 0
1 17 MET QG 30 yes 100.0 97.7 0.360 0.369 0.008 28 16 no 0.096 0 0
1 18 ARG QB 101 no 50.0 14.3 0.009 0.062 0.053 3 3 no 0.694 0 2
1 18 ARG QD 60 no 45.0 45.5 0.141 0.310 0.169 19 10 no 0.812 0 8
1 18 ARG QG 22 no 100.0 85.5 0.562 0.657 0.095 32 14 no 0.609 0 1
1 19 VAL QG 3 no 100.0 99.4 33.381 33.575 0.194 84 61 no 0.694 0 2
1 20 VAL QG 1 no 100.0 94.6 6.724 7.108 0.384 92 69 no 0.833 0 12
1 21 SER QB 61 no 65.0 35.0 0.357 1.021 0.664 18 8 yes 1.035 1 30
1 22 GLU QB 50 no 90.0 67.4 0.718 1.066 0.347 22 13 no 0.954 0 9
1 22 GLU QG 48 no 85.0 37.6 0.032 0.084 0.053 23 10 no 0.780 0 1
1 23 GLU QB 17 no 100.0 88.5 1.761 1.990 0.229 36 23 no 0.698 0 5
1 23 GLU QG 28 no 65.0 67.3 0.758 1.127 0.369 29 13 no 0.902 0 9
1 24 SER QB 34 no 55.0 30.3 0.213 0.704 0.490 26 14 yes 0.993 0 18
1 25 GLY QA 88 no 100.0 98.1 0.540 0.551 0.011 7 0 no 0.124 0 0
1 26 ILE QG 42 no 100.0 89.5 0.221 0.247 0.026 24 9 no 0.153 0 0
1 28 LEU QB 75 no 95.0 93.9 0.049 0.052 0.003 14 5 no 0.200 0 0
1 28 LEU QD 14 no 85.0 83.2 4.862 5.846 0.984 38 23 yes 2.324 5 22
1 29 GLU QB 100 no 100.0 44.9 0.005 0.011 0.006 3 3 no 0.080 0 0
1 29 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 30 GLU QB 26 no 100.0 98.9 4.750 4.803 0.053 30 12 no 0.498 0 0
1 30 GLU QG 93 no 70.0 95.3 1.659 1.741 0.082 6 3 no 0.527 0 1
1 31 LEU QB 52 no 100.0 98.6 0.664 0.674 0.010 21 8 no 0.169 0 0
1 31 LEU QD 13 no 75.0 65.0 1.587 2.442 0.855 42 19 yes 1.902 4 11
1 33 ASP QB 99 no 95.0 84.7 0.011 0.014 0.002 3 3 no 0.000 0 0
1 34 ASP QB 91 no 60.0 100.0 0.061 0.061 0.000 6 0 no 0.000 0 0
1 36 ASN QB 21 no 100.0 87.4 2.494 2.852 0.358 32 12 yes 0.739 0 13
1 36 ASN QD 57 no 100.0 89.7 2.842 3.170 0.328 20 8 yes 1.267 13 33
1 37 PHE QB 29 no 100.0 95.5 0.248 0.260 0.012 28 5 no 0.172 0 0
1 39 ASP QB 107 no 90.0 2.1 0.001 0.031 0.031 1 1 no 0.316 0 0
1 40 MET QB 55 no 80.0 64.4 0.598 0.929 0.331 21 9 yes 1.349 14 17
1 40 MET QG 54 no 75.0 60.0 0.538 0.897 0.358 21 9 yes 1.180 5 5
1 41 GLY QA 84 no 100.0 97.5 0.522 0.536 0.014 9 1 no 0.152 0 0
1 42 ILE QG 18 no 95.0 87.3 3.340 3.824 0.484 34 9 yes 1.382 5 7
1 43 ASP QB 82 no 55.0 38.8 0.116 0.298 0.182 12 1 no 0.583 0 5
1 45 LEU QB 71 no 100.0 98.9 0.748 0.756 0.008 15 1 no 0.089 0 0
1 47 SER QB 81 no 65.0 81.2 0.261 0.322 0.061 12 0 no 0.954 0 9
1 48 MET QB 39 no 95.0 92.2 1.215 1.317 0.102 25 14 no 0.539 0 4
1 48 MET QG 69 yes 75.0 39.1 0.139 0.357 0.217 16 10 no 0.820 0 9
1 49 VAL QG 11 no 100.0 97.7 23.191 23.725 0.534 49 25 yes 1.428 3 9
1 50 ILE QG 47 no 100.0 100.0 0.687 0.687 0.000 23 9 no 0.000 0 0
1 51 GLY QA 33 no 85.0 5.2 0.032 0.616 0.584 26 9 no 0.809 0 5
1 52 SER QB 73 no 85.0 64.6 0.816 1.263 0.448 15 8 no 0.969 0 4
1 53 ARG QB 79 no 100.0 100.0 0.109 0.109 0.000 14 11 no 0.000 0 0
1 53 ARG QD 27 no 95.0 80.6 1.023 1.269 0.246 30 22 no 0.803 0 4
1 53 ARG QG 23 no 85.0 64.1 0.289 0.451 0.162 32 21 no 0.806 0 4
1 54 PHE QB 46 yes 95.0 75.0 0.236 0.315 0.079 23 9 no 0.094 0 0
1 55 ARG QD 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ARG QG 24 no 70.0 19.0 0.061 0.322 0.261 31 15 yes 0.889 0 11
1 56 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 GLU QG 67 no 35.0 44.4 0.016 0.037 0.021 16 5 no 0.806 0 1
1 57 ASP QB 38 no 60.0 58.4 0.129 0.222 0.092 25 14 no 0.819 0 8
1 58 LEU QB 19 no 100.0 98.6 0.295 0.300 0.004 34 13 no 0.133 0 0
1 58 LEU QD 4 no 100.0 86.2 6.734 7.812 1.078 75 46 yes 1.017 1 3
1 59 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 60 LEU QB 20 yes 100.0 99.7 1.207 1.210 0.003 33 24 no 0.143 0 0
1 60 LEU QD 7 no 100.0 92.2 10.085 10.934 0.849 61 46 yes 1.496 7 9
1 61 ASP QB 83 no 65.0 61.0 0.001 0.002 0.001 9 1 no 0.107 0 0
1 62 LEU QB 72 no 90.0 88.8 0.485 0.546 0.061 15 8 no 0.729 0 2
1 62 LEU QD 16 no 70.0 29.0 0.675 2.331 1.656 36 22 yes 2.511 11 13
1 63 GLY QA 64 no 85.0 74.4 0.150 0.202 0.052 18 12 no 0.326 0 0
1 64 PRO QB 77 no 100.0 98.6 1.288 1.306 0.018 14 9 no 0.167 0 0
1 64 PRO QD 63 no 100.0 98.4 2.213 2.248 0.036 18 12 no 0.315 0 0
1 64 PRO QG 70 no 100.0 98.7 1.017 1.031 0.013 16 11 no 0.147 0 0
1 65 GLU QB 86 no 85.0 90.0 0.065 0.072 0.007 8 1 no 0.247 0 0
1 66 PHE QB 58 no 85.0 66.0 0.040 0.061 0.021 19 5 no 0.348 0 0
1 67 SER QB 51 no 65.0 3.4 0.005 0.154 0.149 21 3 no 0.809 0 5
1 68 LEU QB 32 yes 100.0 94.8 0.447 0.471 0.025 26 9 yes 0.972 0 20
1 68 LEU QD 6 no 95.0 76.4 3.575 4.677 1.102 63 22 yes 2.145 4 8
1 69 PHE QB 66 no 100.0 98.6 0.354 0.359 0.005 16 5 no 0.074 0 0
1 70 ILE QG 49 no 100.0 99.5 2.765 2.780 0.015 22 6 no 0.122 0 0
1 71 ASP QB 74 no 65.0 52.4 0.089 0.169 0.080 14 2 no 0.502 0 1
1 72 CYS QB 98 no 100.0 9.2 0.000 0.000 0.000 3 3 no 0.000 0 0
1 75 VAL QG 5 no 75.0 67.9 3.465 5.105 1.640 69 41 yes 1.497 10 22
1 76 ARG QB 56 no 85.0 64.1 1.040 1.621 0.582 21 10 yes 1.469 8 16
1 76 ARG QD 43 no 50.0 63.8 0.375 0.588 0.213 24 11 yes 1.350 7 7
1 76 ARG QG 44 yes 90.0 86.1 1.108 1.287 0.179 24 13 no 0.299 0 0
1 78 LEU QB 15 no 95.0 92.2 1.494 1.620 0.126 36 17 yes 1.027 1 23
1 78 LEU QD 10 no 95.0 94.3 18.658 19.779 1.121 52 22 yes 2.327 6 28
1 79 LYS QB 31 no 95.0 81.9 2.960 3.614 0.654 28 19 yes 1.214 1 31
1 79 LYS QD 97 no 15.0 2.7 0.000 0.003 0.003 3 3 no 0.200 0 0
1 79 LYS QE 40 no 70.0 66.9 1.003 1.500 0.497 25 17 yes 1.697 3 6
1 79 LYS QG 25 no 40.0 49.1 0.223 0.453 0.231 31 22 no 0.917 0 17
1 80 ASP QB 78 no 85.0 82.8 0.136 0.164 0.028 14 10 no 0.329 0 0
1 81 PHE QB 96 no 15.0 100.0 0.003 0.003 0.000 3 2 no 0.000 0 0
1 82 MET QB 36 no 100.0 58.1 0.475 0.818 0.343 26 17 yes 0.832 0 49
1 82 MET QG 12 yes 75.0 26.3 0.215 0.817 0.602 43 25 yes 0.922 0 22
1 83 LEU QB 65 no 100.0 99.8 2.605 2.609 0.004 17 6 no 0.082 0 0
1 83 LEU QD 37 no 100.0 60.1 1.820 3.026 1.206 25 14 no 0.259 0 0
1 84 GLY QA 104 no 45.0 67.7 0.005 0.007 0.002 1 0 no 0.319 0 0
1 85 SER QB 90 no 75.0 49.1 0.044 0.091 0.046 6 0 no 0.573 0 1
1 87 ASP QB 92 no 95.0 97.7 0.005 0.005 0.000 6 1 no 0.316 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 11:31:01 AM GMT (wattos1)