NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389408 |
1nk2   |
4141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nk2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 53
_Stereo_assign_list.Swap_percentage 39.8
_Stereo_assign_list.Deassign_count 42
_Stereo_assign_list.Deassign_percentage 31.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 57.948
_Stereo_assign_list.Total_e_high_states 228.126
_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 6 DC Q4 112 yes 100.0 98.4 2.454 2.494 0.040 8 0 no 0.190 0 0
1 8 DA Q6 116 no 100.0 99.1 3.707 3.742 0.035 7 1 no 0.163 0 0
1 11 DG Q2 105 yes 100.0 99.2 0.741 0.748 0.006 9 0 no 0.084 0 0
1 13 DC Q4 104 yes 100.0 99.9 1.093 1.094 0.001 9 0 no 0.059 0 0
2 2 DC Q4 115 yes 100.0 100.0 2.510 2.511 0.000 7 0 no 0.038 0 0
2 5 DC Q4 103 yes 100.0 99.9 1.206 1.207 0.001 9 0 no 0.050 0 0
2 6 DC Q4 88 yes 100.0 99.1 1.560 1.574 0.014 12 3 no 0.140 0 0
2 7 DA Q6 113 no 100.0 100.0 2.816 2.816 0.000 8 1 no 0.018 0 0
2 8 DC Q4 97 yes 100.0 99.8 1.891 1.894 0.003 10 1 no 0.080 0 0
2 11 DG Q2 86 yes 100.0 99.9 2.101 2.102 0.001 12 0 no 0.038 0 0
2 13 DC Q4 91 yes 100.0 100.0 3.895 3.896 0.000 11 0 no 0.011 0 0
2 15 DC Q4 121 yes 100.0 100.0 1.683 1.683 0.000 6 0 no 0.020 0 0
3 2 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 5 LEU QB 114 no 0.0 0.0 0.000 0.065 0.065 8 4 no 0.545 0 5
3 5 LEU QD 109 no 40.0 45.8 0.176 0.384 0.208 9 4 no 0.921 0 3
3 6 PRO QB 94 no 65.0 41.3 0.283 0.685 0.402 11 4 yes 0.698 0 13
3 6 PRO QD 53 yes 80.0 53.9 0.575 1.065 0.490 20 12 yes 0.708 0 22
3 7 ASN QB 128 no 65.0 97.0 0.217 0.224 0.007 4 1 no 0.314 0 0
3 7 ASN QD 56 yes 100.0 100.0 0.666 0.666 0.000 19 5 no 0.005 0 0
3 8 LYS QB 130 no 65.0 44.2 0.060 0.136 0.076 3 0 no 0.561 0 3
3 9 LYS QB 131 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
3 10 ARG QB 123 no 95.0 93.8 0.690 0.736 0.046 6 2 no 0.657 0 2
3 10 ARG QG 125 yes 90.0 90.1 1.491 1.655 0.165 5 2 yes 1.605 1 2
3 11 LYS QB 120 no 100.0 0.0 0.000 0.132 0.132 6 0 no 0.668 0 6
3 12 ARG QB 119 no 95.0 95.9 0.423 0.441 0.018 6 0 no 0.529 0 1
3 12 ARG QG 118 no 85.0 67.6 0.189 0.279 0.090 6 0 yes 1.200 1 1
3 13 ARG QB 80 no 100.0 91.5 3.135 3.427 0.292 13 1 no 0.570 0 4
3 14 VAL QG 29 no 75.0 6.6 0.093 1.407 1.314 28 8 yes 1.196 17 75
3 15 LEU QB 77 yes 100.0 99.6 0.735 0.738 0.003 14 3 no 0.158 0 0
3 15 LEU QD 28 yes 100.0 74.5 7.802 10.477 2.675 28 6 yes 1.626 11 79
3 16 PHE QB 15 yes 100.0 96.5 1.022 1.059 0.037 36 10 yes 0.657 0 13
3 18 LYS QB 58 no 100.0 98.4 0.726 0.738 0.012 19 7 no 0.112 0 0
3 18 LYS QG 55 no 95.0 96.9 0.916 0.946 0.029 19 4 no 0.262 0 0
3 20 GLN QB 78 no 100.0 94.1 0.258 0.274 0.016 14 6 no 0.265 0 0
3 20 GLN QE 3 yes 100.0 76.2 2.612 3.429 0.818 96 23 no 0.701 0 9
3 20 GLN QG 41 yes 100.0 99.6 3.448 3.463 0.015 23 4 no 0.129 0 0
3 22 TYR QB 37 no 100.0 96.8 0.466 0.482 0.015 25 3 no 0.136 0 0
3 23 GLU QB 20 no 60.0 18.0 0.068 0.375 0.307 33 9 no 0.630 0 2
3 23 GLU QG 38 no 100.0 64.7 0.448 0.693 0.245 25 6 no 0.556 0 8
3 24 LEU QB 34 no 100.0 77.5 0.263 0.339 0.076 26 5 no 0.326 0 0
3 24 LEU QD 7 yes 100.0 85.2 5.652 6.630 0.978 47 13 yes 0.870 0 21
3 25 GLU QB 31 no 100.0 98.9 1.725 1.745 0.020 27 5 no 0.136 0 0
3 25 GLU QG 21 yes 100.0 78.8 5.564 7.064 1.500 32 6 yes 1.604 12 13
3 26 ARG QB 32 no 100.0 99.7 5.119 5.136 0.017 27 8 no 0.179 0 0
3 26 ARG QD 47 no 100.0 0.0 0.000 0.038 0.038 22 8 no 0.239 0 0
3 26 ARG QG 36 no 100.0 98.6 1.736 1.761 0.025 26 10 no 0.123 0 0
3 27 ARG QB 35 no 100.0 95.2 0.456 0.479 0.023 26 8 no 0.778 0 6
3 27 ARG QD 11 no 100.0 21.1 1.191 5.646 4.455 41 17 yes 1.780 21 25
3 27 ARG QG 52 no 100.0 86.7 2.029 2.341 0.312 20 6 yes 1.010 2 24
3 28 PHE QB 10 yes 100.0 97.8 0.124 0.126 0.003 41 6 no 0.065 0 0
3 29 ARG QD 24 no 55.0 34.3 0.438 1.277 0.839 30 13 yes 1.178 5 8
3 29 ARG QG 69 yes 75.0 66.2 1.028 1.551 0.524 16 6 yes 1.213 3 7
3 30 GLN QB 74 yes 100.0 77.2 2.947 3.817 0.870 15 7 no 0.603 0 1
3 30 GLN QE 9 yes 100.0 57.8 0.319 0.552 0.233 42 24 yes 0.511 0 14
3 30 GLN QG 59 no 100.0 97.5 1.301 1.334 0.033 18 9 yes 0.535 0 19
3 31 GLN QB 70 no 15.0 71.9 0.567 0.788 0.221 16 7 yes 1.821 6 33
3 31 GLN QE 5 yes 100.0 43.6 2.284 5.239 2.955 67 35 no 0.646 0 2
3 31 GLN QG 100 yes 85.0 66.1 1.527 2.310 0.783 10 4 yes 1.649 1 13
3 32 ARG QB 40 no 55.0 37.7 0.301 0.798 0.498 24 9 yes 1.215 10 11
3 32 ARG QD 39 no 95.0 35.4 0.019 0.054 0.035 25 11 no 0.452 0 0
3 32 ARG QG 27 no 55.0 13.6 0.164 1.201 1.038 29 10 yes 1.342 4 23
3 33 TYR QB 61 yes 100.0 99.7 0.353 0.354 0.001 17 2 no 0.110 0 0
3 34 LEU QB 17 yes 100.0 99.7 2.797 2.805 0.007 35 9 no 0.147 0 0
3 34 LEU QD 8 yes 100.0 78.9 5.944 7.533 1.590 45 20 yes 1.158 16 25
3 35 SER QB 62 no 95.0 86.8 0.273 0.314 0.042 17 3 no 0.676 0 1
3 37 PRO QB 129 no 70.0 64.4 0.175 0.272 0.097 3 0 yes 0.639 0 14
3 37 PRO QD 102 yes 100.0 99.9 2.091 2.094 0.003 9 0 no 0.072 0 0
3 37 PRO QG 111 yes 100.0 90.3 0.144 0.159 0.015 8 0 no 0.160 0 0
3 38 GLU QB 93 no 85.0 98.7 1.195 1.211 0.016 11 3 no 0.759 0 8
3 38 GLU QG 75 yes 85.0 87.1 5.582 6.412 0.830 14 2 yes 1.226 3 11
3 39 ARG QB 90 yes 100.0 96.6 0.749 0.776 0.027 12 4 no 0.211 0 0
3 39 ARG QD 43 no 95.0 11.0 0.038 0.351 0.312 23 5 no 0.647 0 8
3 39 ARG QG 81 yes 100.0 99.9 3.689 3.693 0.004 13 3 no 0.091 0 0
3 40 GLU QB 66 yes 100.0 84.5 8.983 10.634 1.651 17 5 no 0.601 0 1
3 40 GLU QG 76 no 95.0 92.9 0.941 1.012 0.072 14 3 no 0.879 0 3
3 41 HIS QB 60 no 15.0 0.0 0.000 0.074 0.074 17 0 no 0.213 0 0
3 42 LEU QB 51 no 80.0 16.7 0.004 0.026 0.022 20 4 no 0.200 0 0
3 42 LEU QD 30 no 80.0 20.2 0.384 1.899 1.515 28 10 yes 1.008 1 52
3 45 LEU QB 79 no 100.0 99.0 1.903 1.922 0.019 13 1 no 0.127 0 0
3 45 LEU QD 73 no 100.0 100.0 2.573 2.573 0.000 15 3 no 0.000 0 0
3 46 ILE QG 42 yes 100.0 100.0 2.964 2.966 0.001 23 5 no 0.066 0 0
3 47 ARG QB 67 no 55.0 49.4 0.637 1.291 0.653 16 2 no 0.743 0 27
3 48 LEU QB 46 no 100.0 86.5 1.200 1.387 0.187 22 6 yes 1.104 20 20
3 48 LEU QD 16 yes 100.0 23.3 0.472 2.027 1.555 36 17 yes 1.031 4 55
3 50 PRO QB 108 no 35.0 18.6 0.059 0.314 0.256 9 4 yes 0.654 0 13
3 50 PRO QD 87 yes 100.0 98.7 1.615 1.636 0.021 12 3 no 0.224 0 0
3 50 PRO QG 124 no 65.0 90.8 0.619 0.682 0.063 5 1 no 0.528 0 1
3 52 GLN QB 99 yes 100.0 81.8 3.615 4.418 0.803 10 4 no 0.267 0 0
3 52 GLN QE 4 no 100.0 10.7 0.667 6.228 5.562 75 21 yes 1.080 7 121
3 52 GLN QG 64 yes 100.0 75.2 2.006 2.667 0.662 17 4 yes 0.817 0 20
3 53 VAL QG 14 yes 100.0 37.1 1.186 3.196 2.010 39 8 yes 0.966 0 62
3 54 LYS QD 83 yes 100.0 99.8 1.190 1.193 0.002 13 7 no 0.067 0 0
3 54 LYS QE 33 no 55.0 1.1 0.013 1.206 1.193 27 10 no 0.278 0 0
3 55 ILE QG 45 no 70.0 85.4 0.298 0.348 0.051 23 9 no 0.438 0 0
3 56 TRP QB 12 no 100.0 98.1 3.461 3.528 0.067 40 11 yes 1.896 20 39
3 57 PHE QB 18 no 100.0 98.9 0.353 0.357 0.004 34 8 no 0.089 0 0
3 58 GLN QB 63 no 90.0 13.3 0.003 0.026 0.022 17 4 no 0.157 0 0
3 58 GLN QE 2 yes 100.0 55.3 0.823 1.488 0.665 100 41 no 0.876 0 12
3 58 GLN QG 68 yes 100.0 99.5 3.280 3.296 0.016 16 5 no 0.317 0 0
3 59 ASN QB 26 yes 85.0 54.0 0.176 0.326 0.150 29 7 yes 0.623 0 20
3 59 ASN QD 1 yes 85.0 62.3 2.526 4.052 1.526 111 45 yes 1.812 4 40
3 60 HIS QB 22 yes 100.0 97.9 1.133 1.157 0.024 31 7 no 0.361 0 0
3 61 ARG QB 23 no 70.0 50.9 1.320 2.590 1.271 30 9 yes 1.471 19 39
3 61 ARG QD 82 no 90.0 91.0 0.088 0.097 0.009 13 4 no 0.314 0 0
3 61 ARG QG 71 yes 95.0 67.5 0.935 1.386 0.451 16 10 yes 1.296 1 13
3 62 TYR QB 25 no 100.0 99.7 1.074 1.077 0.003 29 4 no 0.077 0 0
3 63 LYS QB 54 no 50.0 7.6 0.114 1.510 1.396 19 4 yes 1.297 16 23
3 63 LYS QD 110 no 60.0 36.1 0.654 1.812 1.158 9 5 yes 1.020 2 6
3 63 LYS QE 19 no 45.0 36.9 0.005 0.014 0.009 34 10 no 0.200 0 0
3 63 LYS QG 92 no 40.0 56.9 0.006 0.010 0.004 11 3 no 0.193 0 0
3 65 LYS QB 65 no 100.0 94.4 0.694 0.735 0.041 17 5 no 0.205 0 0
3 65 LYS QD 107 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
3 65 LYS QE 48 no 55.0 45.0 0.259 0.575 0.316 22 12 no 0.791 0 9
3 65 LYS QG 84 no 65.0 65.8 2.256 3.430 1.173 13 8 yes 1.651 7 16
3 66 ARG QB 95 yes 75.0 57.8 0.204 0.353 0.149 11 5 no 0.697 0 5
3 66 ARG QD 57 no 55.0 35.1 0.230 0.656 0.426 19 6 yes 1.226 1 11
3 66 ARG QG 117 no 55.0 18.0 0.446 2.472 2.026 7 6 yes 1.299 7 30
3 68 GLN QB 106 yes 100.0 99.2 2.292 2.309 0.018 9 3 no 0.166 0 0
3 68 GLN QE 6 no 100.0 95.9 0.310 0.323 0.013 64 25 no 0.265 0 0
3 68 GLN QG 96 no 100.0 99.6 0.542 0.544 0.002 10 1 no 0.085 0 0
3 69 ASN QB 44 yes 85.0 10.4 0.223 2.154 1.931 23 8 yes 1.697 15 23
3 69 ASN QD 13 yes 100.0 91.9 2.088 2.273 0.185 40 14 no 0.352 0 0
3 70 GLU QB 49 no 70.0 57.4 0.553 0.963 0.411 21 7 no 0.868 0 13
3 70 GLU QG 50 no 30.0 13.5 0.034 0.253 0.219 21 8 no 0.696 0 6
3 71 LYS QB 85 yes 100.0 99.2 1.392 1.403 0.011 12 0 no 0.195 0 0
3 71 LYS QG 101 no 60.0 53.5 0.258 0.483 0.224 10 5 no 0.868 0 7
3 73 TYR QB 72 no 30.0 15.4 0.120 0.778 0.658 15 0 yes 1.027 1 25
3 74 GLU QB 98 no 40.0 44.4 0.462 1.041 0.579 10 4 yes 1.044 4 18
3 74 GLU QG 89 no 90.0 41.2 0.200 0.485 0.285 12 4 no 0.910 0 10
3 75 GLY QA 126 no 60.0 45.8 0.067 0.146 0.079 4 0 no 0.617 0 8
3 76 HIS QB 122 no 60.0 66.0 0.066 0.101 0.034 6 1 no 0.494 0 0
3 77 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 77 PRO QD 127 no 65.0 94.2 0.268 0.285 0.017 4 1 no 0.408 0 0
stop_
save_
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