NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
437553 |
2k33   |
15737 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k33
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 126
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 28.6
_Stereo_assign_list.Deassign_count 43
_Stereo_assign_list.Deassign_percentage 34.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 75.316
_Stereo_assign_list.Total_e_high_states 239.172
_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 VAL QG 28 yes 85.0 90.8 8.403 9.253 0.850 13 2 yes 2.269 5 5
1 3 ILE QG 29 yes 100.0 99.3 1.905 1.918 0.013 13 4 no 0.373 0 0
1 4 ILE QG 45 yes 100.0 81.4 1.450 1.782 0.332 11 2 no 0.031 0 0
1 5 LYS QB 73 no 45.0 39.1 0.136 0.348 0.212 8 4 yes 1.256 2 4
1 5 LYS QD 108 no 15.0 9.0 0.003 0.028 0.026 4 0 no 0.486 0 0
1 5 LYS QG 97 no 50.0 89.2 0.048 0.054 0.006 5 1 no 0.315 0 0
1 6 PRO QB 38 no 100.0 97.4 1.125 1.155 0.030 12 4 no 0.273 0 0
1 6 PRO QD 20 yes 100.0 98.7 3.338 3.382 0.043 17 5 no 0.371 0 0
1 6 PRO QG 14 no 100.0 89.0 4.080 4.584 0.504 19 5 no 0.318 0 0
1 7 GLN QB 56 no 15.0 75.6 0.001 0.002 0.000 10 6 no 0.067 0 0
1 7 GLN QE 112 yes 95.0 95.4 0.104 0.109 0.005 4 2 no 0.312 0 0
1 7 GLN QG 52 yes 75.0 89.5 0.181 0.202 0.021 10 3 no 0.311 0 0
1 8 VAL QG 4 no 100.0 97.5 6.117 6.273 0.156 33 19 no 0.929 0 3
1 9 SER QB 44 no 45.0 9.2 0.014 0.156 0.141 11 2 no 0.652 0 3
1 11 VAL QG 12 yes 80.0 81.2 4.449 5.476 1.027 19 1 yes 1.802 10 12
1 12 ILE QG 26 yes 100.0 100.0 2.651 2.652 0.001 14 4 no 0.111 0 0
1 13 VAL QG 17 no 95.0 97.3 8.844 9.086 0.242 18 4 no 0.621 0 2
1 14 ASN QB 7 no 100.0 55.5 3.724 6.707 2.982 23 7 yes 1.008 1 3
1 14 ASN QD 32 no 100.0 89.8 2.406 2.680 0.274 13 5 no 0.520 0 1
1 15 LYS QB 31 no 45.0 93.5 0.125 0.134 0.009 13 5 no 0.143 0 0
1 15 LYS QD 102 yes 85.0 83.8 0.119 0.142 0.023 5 3 no 0.603 0 1
1 15 LYS QE 63 yes 80.0 86.4 0.310 0.358 0.049 9 4 no 0.927 0 1
1 16 LEU QB 33 yes 100.0 31.0 0.114 0.367 0.254 13 6 no 0.071 0 0
1 16 LEU QD 6 no 70.0 70.7 6.182 8.746 2.564 24 11 yes 2.250 47 102
1 17 PHE QB 90 no 90.0 12.8 0.015 0.121 0.106 6 3 no 0.992 0 4
1 18 LYS QB 87 no 35.0 49.3 0.028 0.057 0.029 6 1 no 0.919 0 1
1 18 LYS QD 122 no 60.0 89.8 0.174 0.194 0.020 2 1 no 0.497 0 0
1 18 LYS QG 76 no 70.0 63.7 0.693 1.088 0.395 7 0 yes 1.042 2 10
1 21 ASP QB 22 no 100.0 86.0 3.499 4.071 0.572 16 3 no 0.160 0 0
1 22 LYS QG 84 no 20.0 73.8 0.173 0.235 0.062 6 0 no 0.475 0 0
1 23 VAL QG 9 no 60.0 51.2 1.823 3.562 1.739 20 4 yes 1.574 10 35
1 24 LYS QB 72 no 55.0 29.7 0.299 1.007 0.708 8 4 no 0.796 0 7
1 24 LYS QD 125 no 100.0 100.0 0.060 0.060 0.000 1 0 no 0.607 0 3
1 24 LYS QE 101 no 80.0 86.3 1.540 1.785 0.244 5 3 no 0.796 0 5
1 24 LYS QG 100 no 55.0 9.6 0.035 0.363 0.328 5 2 yes 0.786 0 13
1 25 LYS QB 50 no 65.0 42.9 0.129 0.300 0.171 10 2 no 0.743 0 4
1 25 LYS QE 111 no 60.0 18.1 0.150 0.830 0.680 4 1 yes 1.541 6 11
1 25 LYS QG 69 yes 90.0 85.9 1.377 1.604 0.227 8 2 yes 1.039 1 4
1 27 GLN QB 11 no 60.0 1.2 0.003 0.251 0.248 20 8 yes 0.669 0 10
1 27 GLN QE 47 yes 80.0 93.1 0.578 0.621 0.043 11 8 no 0.534 0 1
1 27 GLN QG 49 yes 75.0 56.7 0.619 1.091 0.473 10 2 yes 1.320 2 5
1 29 LEU QB 18 no 100.0 98.6 2.325 2.357 0.032 18 6 no 0.651 0 1
1 29 LEU QD 1 no 90.0 90.4 12.151 13.440 1.288 40 18 yes 1.594 10 19
1 30 PHE QB 8 yes 100.0 71.0 0.925 1.302 0.377 23 8 no 0.202 0 0
1 31 ILE QG 23 yes 90.0 89.3 1.367 1.530 0.163 15 4 no 0.601 0 3
1 32 ILE QG 35 no 100.0 98.9 0.226 0.229 0.003 12 2 no 0.097 0 0
1 33 GLU QB 37 yes 95.0 95.8 0.770 0.804 0.034 12 4 no 0.608 0 1
1 34 GLN QB 25 no 80.0 71.1 1.209 1.700 0.491 15 8 yes 1.344 3 5
1 34 GLN QE 10 no 70.0 69.3 0.347 0.500 0.154 20 8 yes 1.814 3 8
1 35 ASP QB 110 yes 75.0 44.8 0.559 1.248 0.690 4 1 yes 1.317 4 7
1 36 GLN QB 54 no 40.0 4.8 0.004 0.078 0.074 10 4 no 0.416 0 0
1 36 GLN QE 74 no 60.0 62.6 0.510 0.816 0.305 8 5 yes 1.388 2 5
1 36 GLN QG 107 no 55.0 44.1 0.174 0.395 0.221 4 0 yes 1.322 1 10
1 38 SER QB 93 no 75.0 42.3 0.054 0.127 0.074 5 0 no 0.963 0 4
1 39 LYS QB 120 no 85.0 53.7 0.069 0.129 0.060 2 0 no 0.664 0 3
1 39 LYS QE 126 no 90.0 97.3 0.065 0.067 0.002 1 1 no 0.627 0 3
1 39 LYS QG 86 no 55.0 48.5 0.068 0.140 0.072 6 1 no 0.627 0 5
1 40 ASP QB 119 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ASN QB 113 no 60.0 40.9 0.293 0.716 0.423 4 3 no 0.733 0 5
1 43 ARG QB 78 yes 85.0 50.1 0.778 1.553 0.775 7 1 yes 2.034 5 12
1 43 ARG QG 114 no 40.0 23.9 0.020 0.082 0.063 3 0 no 0.595 0 1
1 45 LYS QB 106 no 85.0 52.4 0.090 0.171 0.081 4 0 no 0.898 0 4
1 45 LYS QG 118 no 40.0 51.3 0.027 0.053 0.026 2 0 no 0.808 0 1
1 47 LEU QB 61 no 75.0 43.4 0.510 1.175 0.665 9 3 yes 1.742 5 9
1 47 LEU QD 77 no 85.0 88.3 0.324 0.367 0.043 7 1 no 0.661 0 2
1 48 PHE QB 96 yes 75.0 52.9 0.735 1.388 0.653 5 1 yes 1.294 4 9
1 49 SER QB 115 no 80.0 77.6 1.275 1.642 0.367 3 1 yes 1.189 1 1
1 50 GLN QB 124 no 35.0 9.4 0.008 0.088 0.080 1 0 no 0.809 0 4
1 53 ILE QG 58 no 45.0 64.4 1.105 1.716 0.611 9 1 no 0.556 0 1
1 54 SER QB 105 yes 85.0 98.9 0.301 0.304 0.003 4 0 no 0.132 0 0
1 55 GLN QB 85 no 35.0 32.9 0.018 0.056 0.038 6 1 no 0.437 0 0
1 55 GLN QE 121 yes 100.0 100.0 0.125 0.125 0.000 2 1 no 0.000 0 0
1 57 GLU QB 64 yes 90.0 86.3 0.257 0.298 0.041 8 0 no 0.642 0 1
1 57 GLU QG 83 no 35.0 81.6 0.177 0.217 0.040 6 0 no 0.676 0 1
1 58 TYR QB 36 no 35.0 14.0 0.126 0.898 0.772 12 3 yes 2.008 5 10
1 59 ASP QB 99 no 70.0 38.6 0.427 1.104 0.677 5 2 yes 1.297 2 6
1 60 SER QB 117 no 45.0 22.8 0.023 0.102 0.079 2 0 no 0.482 0 0
1 61 SER QB 71 no 65.0 28.6 0.752 2.628 1.876 8 3 yes 1.749 10 22
1 62 LEU QB 88 yes 100.0 93.0 1.373 1.476 0.103 6 2 no 0.178 0 0
1 62 LEU QD 30 yes 100.0 96.2 9.668 10.053 0.384 13 5 yes 1.133 1 11
1 65 LEU QB 57 no 40.0 12.3 0.114 0.929 0.815 9 1 yes 1.659 7 11
1 65 LEU QD 43 no 65.0 34.3 1.575 4.592 3.017 11 2 yes 1.853 18 31
1 66 ASP QB 66 yes 100.0 67.8 2.870 4.236 1.366 8 1 no 0.267 0 0
1 67 HIS QB 42 no 95.0 95.1 3.562 3.747 0.185 11 1 yes 1.745 1 2
1 69 GLU QB 109 no 45.0 98.5 0.315 0.320 0.005 4 1 no 0.000 0 0
1 69 GLU QG 82 no 65.0 55.7 0.308 0.553 0.245 6 0 yes 1.425 1 15
1 70 ILE QG 21 no 100.0 94.8 2.063 2.176 0.113 17 6 no 0.202 0 0
1 71 LYS QB 53 yes 80.0 71.8 0.910 1.266 0.356 10 4 yes 1.119 3 6
1 71 LYS QE 81 no 55.0 12.8 0.094 0.733 0.639 7 5 yes 1.255 3 13
1 71 LYS QG 95 no 70.0 50.2 0.103 0.206 0.102 5 1 no 0.657 0 2
1 73 PRO QB 98 yes 100.0 100.0 2.824 2.824 0.000 5 2 no 0.042 0 0
1 73 PRO QD 27 no 100.0 0.0 0.000 0.001 0.001 13 2 no 0.098 0 0
1 73 PRO QG 68 no 45.0 52.9 0.085 0.161 0.076 8 2 no 0.006 0 0
1 74 PHE QB 89 yes 100.0 32.9 1.411 4.296 2.885 6 3 no 0.754 0 3
1 75 ASP QB 123 no 95.0 84.3 0.012 0.015 0.002 1 0 no 0.333 0 0
1 78 ILE QG 60 no 100.0 100.0 0.004 0.004 0.000 9 2 no 0.271 0 0
1 80 ASP QB 48 no 50.0 50.3 0.119 0.237 0.118 10 0 no 0.907 0 3
1 82 LEU QB 55 no 75.0 68.5 1.388 2.027 0.640 10 5 yes 1.845 5 6
1 82 LEU QD 15 no 45.0 0.5 0.060 12.464 12.404 19 9 yes 2.530 67 80
1 83 VAL QG 5 yes 100.0 96.8 2.977 3.075 0.097 24 11 no 0.137 0 0
1 84 ASN QB 51 yes 90.0 93.7 0.503 0.537 0.034 10 3 no 0.594 0 2
1 84 ASN QD 46 no 100.0 99.2 0.860 0.867 0.007 11 3 no 0.102 0 0
1 85 ILE QG 59 no 15.0 42.5 0.079 0.186 0.107 9 2 no 0.658 0 2
1 87 ASP QB 24 no 100.0 99.1 0.690 0.696 0.006 15 5 no 0.137 0 0
1 89 VAL QG 2 no 100.0 85.8 11.778 13.733 1.955 34 12 yes 1.950 10 17
1 90 SER QB 19 no 95.0 93.3 1.586 1.700 0.114 17 2 no 0.460 0 0
1 95 GLU QB 94 no 90.0 61.4 2.752 4.486 1.733 5 1 yes 1.671 3 4
1 95 GLU QG 34 yes 95.0 67.5 2.343 3.469 1.126 12 1 yes 1.157 1 1
1 96 LEU QB 39 no 75.0 34.8 0.164 0.470 0.306 12 7 no 0.818 0 2
1 96 LEU QD 3 no 70.0 27.4 3.423 12.474 9.051 33 13 yes 2.767 58 121
1 97 VAL QG 16 yes 75.0 78.2 2.475 3.166 0.690 18 3 yes 1.338 4 12
1 98 ARG QB 91 no 100.0 36.3 0.002 0.006 0.004 6 4 no 0.347 0 0
1 98 ARG QD 70 no 80.0 95.6 1.141 1.193 0.052 8 3 no 0.681 0 2
1 98 ARG QG 80 no 85.0 67.2 0.729 1.084 0.356 7 2 yes 1.428 1 4
1 99 VAL QG 13 no 65.0 18.9 1.346 7.140 5.794 19 3 yes 2.513 36 48
1 101 ASN QB 65 no 65.0 21.6 0.197 0.913 0.716 8 1 no 0.000 0 0
1 101 ASN QD 116 no 65.0 100.0 0.499 0.499 0.000 2 0 no 0.000 0 0
1 102 LEU QD 41 no 65.0 69.4 1.701 2.453 0.752 11 1 yes 1.928 3 7
1 103 ASN QB 40 no 40.0 24.3 0.427 1.753 1.326 12 9 yes 1.378 2 4
1 103 ASN QD 104 yes 100.0 100.0 0.586 0.586 0.000 4 0 no 0.035 0 0
1 104 PRO QB 92 no 100.0 96.9 0.346 0.357 0.011 5 0 no 0.133 0 0
1 104 PRO QD 62 yes 100.0 81.0 0.189 0.233 0.044 9 4 no 0.210 0 0
1 104 PRO QG 79 no 100.0 99.1 1.803 1.818 0.016 7 2 no 0.165 0 0
1 105 ILE QG 67 yes 85.0 86.6 0.896 1.035 0.139 8 2 no 0.478 0 0
1 106 TYR QB 75 no 60.0 51.8 0.172 0.331 0.160 7 0 no 0.656 0 8
1 108 ASP QB 103 no 80.0 50.5 0.108 0.215 0.106 4 0 no 0.916 0 4
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 29, 2024 10:33:11 AM GMT (wattos1)