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 |
|
|
484552 |
2ith   |
6645 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ith
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 15
_Stereo_assign_list.Swap_percentage 11.3
_Stereo_assign_list.Deassign_count 73
_Stereo_assign_list.Deassign_percentage 54.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 184.623
_Stereo_assign_list.Total_e_high_states 835.137
_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 1 MET QB 101 no 100.0 0.0 0.000 0.044 0.044 2 0 no 0.539 0 1
1 2 GLU QG 50 no 100.0 56.4 4.415 7.831 3.416 5 0 yes 1.876 21 40
1 3 LEU QD 11 no 100.0 66.9 5.411 8.089 2.679 12 8 yes 0.971 0 20
1 4 VAL QG 6 no 100.0 82.7 9.858 11.915 2.057 13 4 yes 1.050 4 59
1 6 VAL QG 10 no 100.0 22.3 0.891 3.992 3.101 12 4 yes 1.139 16 100
1 9 LEU QD 18 no 100.0 74.1 5.801 7.828 2.028 10 5 yes 1.087 1 29
1 11 GLU QG 126 no 50.0 100.0 0.613 0.613 0.000 1 0 no 0.000 0 0
1 12 ASN QB 61 no 100.0 69.4 0.543 0.782 0.239 5 3 no 0.724 0 8
1 13 ARG QB 86 no 100.0 87.8 5.032 5.732 0.699 3 1 yes 0.998 0 21
1 14 VAL QG 19 no 100.0 76.3 8.460 11.083 2.623 10 6 yes 1.556 24 47
1 15 ILE QG 125 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.243 0 0
1 16 GLY QA 57 no 80.0 83.2 0.980 1.178 0.198 5 2 yes 1.023 1 3
1 17 ARG QB 133 no 65.0 85.9 1.175 1.368 0.193 1 1 yes 1.038 1 5
1 17 ARG QD 132 no 30.0 93.7 0.347 0.371 0.023 1 1 no 0.404 0 0
1 18 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 19 GLY QA 69 no 85.0 56.4 0.088 0.156 0.068 4 0 no 0.367 0 0
1 20 GLU QB 100 no 100.0 64.0 1.447 2.259 0.812 2 0 yes 1.244 8 16
1 21 LEU QD 68 no 90.0 47.3 1.069 2.262 1.193 4 0 yes 1.265 9 25
1 22 PRO QB 106 no 100.0 94.7 3.858 4.074 0.216 2 2 yes 1.117 1 6
1 22 PRO QD 123 no 15.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 22 PRO QG 78 no 100.0 90.4 5.768 6.379 0.611 4 2 yes 1.089 1 15
1 23 TRP QB 122 yes 100.0 99.1 0.291 0.293 0.003 1 0 no 0.134 0 0
1 24 PRO QB 99 no 100.0 98.2 0.491 0.500 0.009 2 0 no 0.309 0 0
1 24 PRO QD 67 no 100.0 92.2 1.077 1.167 0.091 4 0 no 0.505 0 1
1 24 PRO QG 121 no 100.0 60.8 0.913 1.502 0.590 1 0 yes 1.092 2 15
1 27 PRO QB 120 no 80.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 27 PRO QD 119 no 55.0 100.0 0.007 0.007 0.000 1 0 no 0.000 0 0
1 29 ASP QB 31 no 100.0 80.4 6.198 7.709 1.511 8 2 yes 2.238 10 10
1 30 LYS QB 74 no 25.0 14.4 0.731 5.084 4.353 4 1 yes 1.577 18 34
1 30 LYS QG 85 no 60.0 37.5 1.878 5.009 3.130 3 1 yes 1.505 28 51
1 32 GLN QB 43 no 100.0 99.1 1.630 1.645 0.015 6 0 no 0.310 0 0
1 32 GLN QG 131 no 80.0 96.2 1.034 1.076 0.041 1 1 no 0.645 0 1
1 33 TYR QB 66 no 100.0 97.4 3.171 3.255 0.084 4 0 no 0.485 0 0
1 33 TYR QD 45 no 85.0 82.6 45.935 55.639 9.704 6 2 yes 4.727 39 52
1 36 ARG QB 30 no 100.0 86.4 1.679 1.942 0.263 8 2 yes 0.860 0 11
1 36 ARG QG 56 no 100.0 89.2 2.734 3.067 0.332 5 2 yes 0.749 0 12
1 37 VAL QG 8 no 100.0 66.2 2.669 4.032 1.363 13 6 yes 1.208 19 21
1 39 ASP QB 84 yes 95.0 91.1 0.536 0.588 0.052 3 0 no 0.633 0 1
1 41 PRO QB 36 no 100.0 99.6 2.504 2.514 0.010 7 1 no 0.238 0 0
1 41 PRO QD 65 yes 100.0 69.9 1.682 2.405 0.724 4 0 yes 1.137 6 17
1 41 PRO QG 73 no 100.0 100.0 0.618 0.618 0.000 4 1 no 0.000 0 0
1 42 VAL QG 9 no 100.0 85.0 11.115 13.082 1.967 13 8 yes 1.243 20 40
1 43 VAL QG 4 no 100.0 88.9 8.222 9.252 1.030 15 4 yes 1.035 3 20
1 44 LEU QD 24 no 100.0 97.7 13.005 13.306 0.300 9 3 no 0.583 0 6
1 45 GLY QA 14 no 100.0 84.3 7.966 9.451 1.485 10 0 yes 1.147 8 38
1 46 ARG QB 64 yes 100.0 71.6 1.351 1.888 0.536 4 0 yes 0.915 0 19
1 49 PHE QB 23 no 100.0 95.2 6.587 6.921 0.334 9 3 no 0.700 0 7
1 49 PHE QD 98 yes 100.0 98.5 17.281 17.539 0.258 2 0 no 0.810 0 9
1 49 PHE QE 60 yes 100.0 93.9 21.253 22.631 1.377 5 3 yes 1.383 6 33
1 53 ARG QB 83 no 100.0 86.0 1.912 2.222 0.310 3 0 no 0.860 0 9
1 56 LEU QD 46 yes 100.0 71.5 0.221 0.310 0.088 6 3 no 0.357 0 0
1 57 PRO QB 59 no 100.0 100.0 0.242 0.242 0.000 5 3 no 0.000 0 0
1 57 PRO QD 103 no 100.0 88.4 2.138 2.418 0.280 2 1 yes 0.898 0 11
1 57 PRO QG 102 no 100.0 99.9 0.728 0.729 0.000 2 1 no 0.000 0 0
1 58 GLY QA 28 no 100.0 30.3 1.573 5.183 3.610 8 1 yes 2.236 20 38
1 61 GLN QG 130 no 100.0 100.0 0.684 0.684 0.000 1 1 no 0.000 0 0
1 62 ILE QG 97 no 100.0 7.6 0.243 3.211 2.968 2 0 yes 1.634 22 40
1 63 VAL QG 2 no 100.0 71.3 12.438 17.435 4.996 15 3 yes 1.416 27 125
1 67 SER QB 96 no 95.0 86.6 0.014 0.016 0.002 2 0 no 0.402 0 0
1 71 PHE QB 72 no 100.0 79.9 1.061 1.327 0.266 4 1 no 0.627 0 1
1 71 PHE QD 129 no 75.0 65.9 1.173 1.780 0.607 1 1 yes 1.309 4 9
1 72 SER QB 95 no 0.0 0.0 0.000 0.501 0.501 2 0 yes 1.326 2 12
1 73 VAL QG 16 no 100.0 87.6 28.418 32.441 4.023 10 4 yes 1.087 2 35
1 77 HIS QB 49 no 100.0 99.9 2.457 2.459 0.002 5 0 no 0.111 0 0
1 78 ARG QB 63 no 70.0 1.8 0.011 0.596 0.585 4 0 yes 1.492 1 11
1 82 VAL QG 7 no 100.0 90.8 32.924 36.275 3.351 13 6 yes 1.316 19 106
1 83 GLU QB 94 no 100.0 85.7 0.717 0.836 0.119 2 0 no 0.372 0 0
1 84 GLU QB 34 yes 100.0 67.1 0.144 0.214 0.070 7 0 no 0.398 0 0
1 86 VAL QG 44 no 100.0 72.1 6.935 9.624 2.689 6 1 yes 1.245 23 40
1 87 ASP QB 48 no 100.0 34.7 0.753 2.168 1.416 5 0 yes 1.268 20 20
1 88 ILE QG 77 no 100.0 70.9 5.941 8.380 2.440 4 2 yes 1.185 14 20
1 92 LEU QD 5 no 100.0 76.8 12.509 16.280 3.771 14 4 yes 1.499 43 76
1 95 GLU QB 93 no 100.0 99.6 1.572 1.578 0.006 2 0 no 0.216 0 0
1 95 GLU QG 92 no 100.0 81.7 1.840 2.253 0.413 2 0 yes 0.960 0 15
1 98 TYR QB 33 no 100.0 98.9 2.592 2.621 0.030 8 3 no 0.228 0 0
1 98 TYR QD 82 no 100.0 96.5 14.282 14.796 0.514 3 0 yes 0.794 0 20
1 98 TYR QE 87 no 100.0 100.0 11.510 11.510 0.000 3 2 no 0.000 0 0
1 99 VAL QG 1 no 100.0 95.3 30.127 31.601 1.474 20 10 yes 0.922 0 53
1 101 GLY QA 27 no 60.0 21.5 0.020 0.092 0.072 8 1 no 0.462 0 0
1 102 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 ILE QG 81 no 100.0 62.2 5.002 8.042 3.039 3 0 yes 1.898 20 42
1 106 TYR QB 32 no 90.0 12.7 2.371 18.720 16.349 8 3 yes 3.683 40 52
1 106 TYR QD 79 no 100.0 86.5 6.617 7.652 1.035 4 3 yes 0.982 0 20
1 108 LEU QD 21 no 100.0 38.6 1.711 4.437 2.726 9 1 yes 1.321 20 60
1 109 PHE QB 13 no 100.0 93.0 2.116 2.276 0.160 11 6 no 0.501 0 1
1 109 PHE QD 105 yes 100.0 91.7 7.039 7.672 0.634 2 2 no 0.229 0 0
1 109 PHE QE 117 yes 100.0 100.0 6.025 6.025 0.000 1 0 no 0.000 0 0
1 111 PRO QB 116 no 100.0 86.9 1.316 1.516 0.199 1 0 no 0.732 0 4
1 111 PRO QD 91 no 80.0 70.3 0.398 0.566 0.168 2 0 no 0.639 0 5
1 112 HIS QB 17 no 100.0 63.1 12.214 19.357 7.143 10 5 no 0.485 0 0
1 113 LEU QB 47 no 100.0 93.7 4.726 5.046 0.320 5 0 no 0.685 0 7
1 113 LEU QD 3 no 100.0 83.3 22.151 26.582 4.431 15 4 yes 1.560 46 74
1 115 ARG QB 39 no 85.0 8.8 0.094 1.069 0.975 7 3 yes 0.902 0 30
1 115 ARG QG 115 yes 100.0 100.0 0.122 0.122 0.000 1 0 no 0.000 0 0
1 117 VAL QG 12 no 100.0 94.6 7.043 7.447 0.404 11 3 yes 0.800 0 15
1 118 LEU QB 76 no 100.0 77.4 2.556 3.302 0.746 4 2 yes 0.852 0 16
1 118 LEU QD 40 no 100.0 91.7 9.256 10.091 0.835 7 4 yes 1.240 3 21
1 120 ARG QG 114 no 50.0 90.6 0.127 0.140 0.013 1 0 no 0.373 0 0
1 121 VAL QG 26 no 50.0 11.1 0.084 0.760 0.676 8 1 yes 1.091 2 22
1 122 PRO QB 113 no 70.0 55.1 0.600 1.089 0.490 1 0 yes 1.038 4 10
1 122 PRO QD 90 no 90.0 78.9 0.430 0.545 0.115 2 0 no 0.672 0 6
1 122 PRO QG 112 no 100.0 86.5 0.594 0.687 0.093 1 0 no 0.770 0 1
1 123 GLY QA 53 no 80.0 32.2 1.163 3.606 2.444 5 1 yes 4.294 5 14
1 125 TYR QB 52 no 100.0 36.7 1.812 4.940 3.128 5 1 yes 1.854 19 39
1 125 TYR QE 128 no 25.0 0.9 0.021 2.262 2.241 1 1 yes 2.998 3 5
1 127 GLY QA 75 no 75.0 74.2 0.386 0.519 0.134 4 2 no 0.665 0 1
1 130 TYR QB 62 no 100.0 90.6 3.066 3.385 0.319 4 0 no 0.612 0 8
1 130 TYR QD 111 no 100.0 99.3 7.873 7.932 0.059 1 0 no 0.452 0 0
1 130 TYR QE 104 no 100.0 99.1 24.254 24.485 0.231 2 2 no 0.724 0 8
1 131 TYR QD 38 yes 85.0 76.8 31.285 40.731 9.446 7 2 yes 4.352 35 55
1 131 TYR QE 127 yes 85.0 65.7 6.902 10.503 3.602 1 1 yes 2.233 7 20
1 132 PRO QB 80 no 100.0 92.3 0.405 0.439 0.034 3 0 no 0.383 0 0
1 132 PRO QD 58 no 70.0 28.8 0.738 2.565 1.828 5 3 yes 1.134 1 16
1 132 PRO QG 71 no 35.0 34.6 0.179 0.519 0.339 4 1 no 0.652 0 7
1 133 GLU QB 89 no 100.0 90.5 1.117 1.234 0.117 2 0 no 0.553 0 2
1 134 TRP QB 42 no 100.0 47.5 1.153 2.430 1.277 6 0 yes 0.864 0 50
1 139 TRP QB 25 no 100.0 54.0 1.452 2.688 1.236 8 1 yes 1.265 8 27
1 141 LEU QD 15 no 100.0 86.6 11.119 12.838 1.719 10 1 yes 1.114 4 60
1 144 GLU QB 70 no 100.0 95.2 2.903 3.050 0.146 4 1 no 0.544 0 1
1 144 GLU QG 110 no 95.0 100.0 0.238 0.238 0.000 1 0 no 0.000 0 0
1 147 HIS QB 29 no 100.0 70.6 2.313 3.274 0.961 8 2 yes 1.238 7 21
1 148 GLU QB 109 no 100.0 71.9 1.020 1.418 0.398 1 0 yes 1.002 1 14
1 149 GLY QA 41 no 100.0 91.7 2.838 3.095 0.257 6 0 no 0.708 0 6
1 150 PHE QB 35 yes 100.0 86.8 2.293 2.640 0.348 7 1 yes 1.083 1 10
1 150 PHE QD 55 no 75.0 68.7 17.720 25.802 8.082 5 2 yes 3.527 20 24
1 150 PHE QE 37 no 75.0 63.7 20.740 32.579 11.839 7 2 yes 4.505 31 55
1 152 LEU QD 54 no 100.0 60.7 3.486 5.740 2.253 5 2 yes 1.446 20 34
1 153 GLN QB 22 no 100.0 78.4 4.794 6.117 1.323 9 3 yes 1.447 6 28
1 155 TRP QB 51 no 100.0 87.1 3.311 3.799 0.488 5 1 yes 0.659 0 12
1 156 VAL QG 20 no 100.0 64.2 8.173 12.732 4.559 9 0 yes 2.011 30 47
1 157 ARG QB 88 no 100.0 60.1 1.338 2.226 0.888 2 0 yes 0.980 0 23
1 157 ARG QG 108 yes 100.0 100.0 0.314 0.314 0.000 1 0 no 0.000 0 0
1 162 ARG QB 107 no 80.0 36.1 0.003 0.009 0.006 1 0 no 0.374 0 0
stop_
save_
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