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 |
|
|
438908 |
2k5o   |
15845 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k5o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 37.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 42.997
_Stereo_assign_list.Total_e_high_states 213.394
_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 3 VAL QG 118 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.192 0 0
1 4 VAL QG 12 no 55.0 49.6 0.151 0.305 0.154 14 6 no 0.911 0 6
1 7 LEU QB 29 yes 85.0 71.6 1.725 2.408 0.683 10 4 yes 1.720 5 12
1 7 LEU QD 9 no 60.0 10.1 0.138 1.359 1.222 19 8 yes 2.013 6 18
1 8 GLY QA 127 no 80.0 74.2 0.402 0.542 0.140 2 1 no 0.532 0 1
1 9 GLY QA 133 no 85.0 59.6 0.001 0.002 0.001 1 0 no 0.125 0 0
1 10 TYR QB 45 no 100.0 91.9 2.298 2.501 0.203 8 1 no 0.091 0 0
1 11 MET QB 75 no 80.0 99.3 0.533 0.536 0.004 6 0 no 0.104 0 0
1 12 LEU QB 62 no 80.0 76.6 0.434 0.567 0.133 7 3 yes 1.404 1 1
1 12 LEU QD 10 no 45.0 21.7 0.228 1.050 0.822 19 14 yes 1.170 3 9
1 13 GLY QA 57 yes 95.0 75.5 0.211 0.280 0.069 7 2 no 0.075 0 0
1 14 SER QB 74 no 70.0 55.2 1.169 2.118 0.948 6 0 yes 1.704 5 18
1 16 MET QB 73 no 95.0 91.1 0.502 0.551 0.049 6 0 no 0.746 0 2
1 16 MET QG 25 yes 95.0 97.8 0.908 0.928 0.020 10 1 no 0.292 0 0
1 17 SER QB 103 yes 85.0 84.8 0.143 0.169 0.026 4 0 no 0.384 0 0
1 18 ARG QD 106 no 45.0 52.1 0.128 0.246 0.118 4 1 yes 1.043 1 4
1 19 PRO QB 117 no 55.0 100.0 0.207 0.207 0.000 3 0 no 0.000 0 0
1 19 PRO QD 84 no 75.0 59.2 0.606 1.023 0.417 6 3 no 0.406 0 0
1 19 PRO QG 64 no 95.0 94.0 2.111 2.246 0.134 7 5 no 0.490 0 0
1 20 MET QG 116 yes 95.0 89.4 0.124 0.139 0.015 3 0 no 0.520 0 1
1 21 ILE QG 40 no 55.0 22.6 0.376 1.665 1.289 9 4 yes 1.557 10 15
1 22 HIS QB 53 yes 100.0 99.0 0.176 0.178 0.002 7 0 no 0.074 0 0
1 23 PHE QB 105 no 55.0 79.0 0.004 0.006 0.001 4 1 no 0.128 0 0
1 24 GLY QA 132 no 95.0 61.7 0.000 0.000 0.000 1 0 no 0.056 0 0
1 25 ASN QD 102 yes 90.0 99.6 2.139 2.147 0.008 4 0 no 0.217 0 0
1 28 GLU QB 24 no 95.0 99.8 0.587 0.589 0.001 10 1 no 0.089 0 0
1 28 GLU QG 72 no 60.0 80.9 0.893 1.104 0.211 6 0 yes 1.672 11 12
1 29 ASP QB 71 no 75.0 65.4 0.619 0.947 0.328 6 0 yes 1.423 3 6
1 30 ARG QG 82 no 100.0 99.6 4.006 4.021 0.015 6 2 no 0.414 0 0
1 31 TYR QB 44 no 100.0 99.6 1.724 1.730 0.006 8 1 no 0.106 0 0
1 32 TYR QB 70 no 90.0 100.0 0.014 0.014 0.000 6 0 no 0.000 0 0
1 33 ARG QB 115 no 25.0 81.0 0.004 0.005 0.001 3 0 no 0.080 0 0
1 33 ARG QD 101 no 75.0 79.9 0.058 0.073 0.015 4 0 no 0.508 0 1
1 33 ARG QG 69 no 70.0 32.3 0.142 0.438 0.296 6 0 no 0.935 0 15
1 34 GLU QG 36 no 45.0 25.7 0.014 0.053 0.040 9 1 no 0.466 0 0
1 35 ASN QB 16 yes 80.0 60.4 1.479 2.447 0.968 12 3 yes 1.535 7 19
1 35 ASN QD 33 no 75.0 84.7 0.249 0.294 0.045 9 0 no 0.710 0 1
1 36 MET QB 123 no 100.0 99.9 2.085 2.087 0.002 3 1 no 0.097 0 0
1 36 MET QG 35 no 70.0 54.5 0.512 0.940 0.428 9 1 yes 1.125 3 10
1 37 TYR QB 122 no 100.0 99.8 3.958 3.965 0.007 3 1 no 0.081 0 0
1 38 ARG QB 34 no 65.0 59.8 0.718 1.199 0.482 9 1 yes 1.344 5 7
1 38 ARG QD 108 no 60.0 32.1 0.097 0.303 0.206 4 2 no 0.711 0 2
1 38 ARG QG 91 no 100.0 99.8 1.191 1.193 0.002 5 0 no 0.074 0 0
1 40 PRO QB 94 no 100.0 99.8 0.798 0.800 0.002 5 1 no 0.075 0 0
1 40 PRO QD 114 no 95.0 26.0 0.000 0.000 0.000 3 0 no 0.062 0 0
1 40 PRO QG 98 no 80.0 93.3 1.110 1.190 0.080 5 2 no 0.775 0 2
1 41 ASN QB 134 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 ASN QD 39 no 100.0 89.0 1.219 1.370 0.151 9 4 no 0.284 0 0
1 42 GLN QB 38 yes 85.0 98.3 0.133 0.135 0.002 9 4 no 0.097 0 0
1 42 GLN QE 13 no 90.0 68.2 0.543 0.796 0.253 13 6 yes 1.067 1 1
1 42 GLN QG 18 no 10.0 6.5 0.001 0.021 0.020 11 4 no 0.284 0 0
1 43 VAL QG 5 no 60.0 55.8 4.397 7.882 3.485 24 5 yes 1.976 22 33
1 44 TYR QB 32 no 65.0 46.5 0.244 0.525 0.281 9 0 yes 1.106 5 11
1 45 TYR QB 100 yes 100.0 99.6 0.485 0.487 0.002 4 0 no 0.095 0 0
1 46 ARG QB 81 no 100.0 99.9 1.261 1.262 0.001 6 2 no 0.077 0 0
1 46 ARG QD 43 no 55.0 16.2 0.617 3.801 3.184 8 1 yes 1.685 31 43
1 46 ARG QG 42 yes 100.0 99.2 1.864 1.880 0.015 8 1 no 0.169 0 0
1 47 PRO QB 104 no 95.0 99.9 0.978 0.979 0.001 4 1 no 0.079 0 0
1 47 PRO QD 50 yes 75.0 78.1 1.046 1.339 0.293 8 5 yes 1.609 2 4
1 48 VAL QG 2 no 65.0 67.5 6.029 8.929 2.900 26 7 yes 2.677 48 95
1 49 ASP QB 99 no 60.0 86.4 1.155 1.337 0.182 4 0 yes 1.814 9 9
1 50 GLN QB 113 no 65.0 86.0 0.031 0.036 0.005 3 0 no 0.178 0 0
1 50 GLN QE 107 no 80.0 84.1 1.421 1.691 0.270 4 2 yes 1.142 2 2
1 51 TYR QB 90 yes 100.0 99.9 1.133 1.134 0.001 5 0 no 0.085 0 0
1 52 ASN QB 121 no 40.0 1.7 0.007 0.421 0.414 3 1 yes 1.302 4 8
1 52 ASN QD 120 no 45.0 81.7 0.704 0.862 0.158 3 1 yes 1.641 7 7
1 53 ASN QB 80 no 70.0 34.2 0.232 0.676 0.445 6 2 no 0.838 0 5
1 53 ASN QD 109 yes 90.0 98.9 1.098 1.110 0.012 4 3 no 0.390 0 0
1 54 GLN QB 49 yes 100.0 89.3 4.365 4.887 0.523 8 4 yes 1.249 4 9
1 54 GLN QE 19 no 70.0 69.9 1.307 1.869 0.563 11 7 yes 1.557 5 7
1 54 GLN QG 85 no 80.0 64.8 0.214 0.330 0.116 6 4 no 0.812 0 2
1 55 ASN QB 61 no 85.0 68.0 0.242 0.355 0.114 7 3 no 0.777 0 2
1 55 ASN QD 128 no 60.0 100.0 0.088 0.088 0.000 2 2 no 0.000 0 0
1 56 ASN QB 55 yes 90.0 96.9 0.979 1.011 0.032 7 1 no 0.297 0 0
1 56 ASN QD 63 yes 95.0 91.1 0.482 0.529 0.047 7 5 no 0.390 0 0
1 57 PHE QB 97 no 95.0 3.4 0.005 0.140 0.135 5 2 no 0.000 0 0
1 58 VAL QG 7 no 95.0 94.9 13.207 13.924 0.717 23 10 yes 1.913 5 7
1 61 CYS QB 56 yes 100.0 99.8 2.340 2.345 0.005 7 2 no 0.088 0 0
1 62 VAL QG 3 no 100.0 96.1 8.380 8.716 0.336 26 12 yes 1.096 1 8
1 63 ASN QB 23 yes 100.0 99.7 2.422 2.430 0.008 10 1 no 0.089 0 0
1 63 ASN QD 77 no 100.0 99.7 1.977 1.983 0.006 6 1 no 0.091 0 0
1 66 ILE QG 47 no 55.0 1.0 0.013 1.252 1.239 8 2 yes 1.591 11 11
1 67 LYS QG 112 no 50.0 36.8 0.084 0.228 0.144 3 0 yes 1.356 2 2
1 68 GLN QB 22 no 80.0 76.7 1.872 2.441 0.570 10 1 yes 1.817 4 4
1 68 GLN QE 83 no 70.0 51.5 0.505 0.980 0.475 6 3 yes 1.659 3 5
1 68 GLN QG 27 no 45.0 28.5 0.085 0.299 0.214 10 2 yes 1.268 1 7
1 71 VAL QG 31 yes 100.0 97.5 0.326 0.335 0.008 9 0 no 0.111 0 0
1 76 LYS QB 68 no 55.0 27.8 0.330 1.186 0.856 6 0 yes 1.415 9 13
1 76 LYS QG 52 no 65.0 54.8 0.601 1.096 0.495 7 0 yes 1.588 10 11
1 78 GLU QG 89 no 70.0 65.1 0.150 0.231 0.080 5 0 no 0.866 0 9
1 79 ASN QB 96 no 50.0 56.7 0.079 0.140 0.061 5 2 no 0.449 0 0
1 79 ASN QD 95 no 100.0 99.9 3.261 3.265 0.004 5 2 no 0.088 0 0
1 80 PHE QB 60 no 100.0 91.0 1.464 1.609 0.145 7 3 no 0.095 0 0
1 82 GLU QB 111 no 70.0 52.7 0.030 0.056 0.027 3 0 no 0.369 0 0
1 82 GLU QG 126 no 80.0 40.8 0.021 0.052 0.030 2 0 no 0.587 0 1
1 84 ASP QB 21 no 95.0 87.8 1.511 1.721 0.210 10 1 yes 1.695 1 3
1 85 VAL QG 4 yes 95.0 91.5 18.030 19.714 1.683 25 5 yes 2.530 5 8
1 86 LYS QG 119 yes 85.0 70.1 0.856 1.221 0.365 3 1 no 0.787 0 1
1 87 MET QB 20 no 100.0 99.7 2.847 2.855 0.008 10 0 no 0.107 0 0
1 87 MET QG 11 no 65.0 55.1 1.372 2.493 1.120 16 0 yes 1.328 7 21
1 88 MET QB 14 no 100.0 93.9 2.181 2.322 0.141 12 2 no 0.101 0 0
1 88 MET QG 51 yes 90.0 99.2 0.198 0.199 0.002 7 0 no 0.076 0 0
1 89 GLU QB 88 no 75.0 62.0 0.092 0.148 0.056 5 0 no 0.541 0 1
1 89 GLU QG 48 no 80.0 50.9 0.094 0.185 0.091 8 3 yes 1.041 1 2
1 90 ARG QB 54 no 55.0 63.0 0.731 1.159 0.428 7 1 no 0.596 0 1
1 90 ARG QD 93 yes 85.0 58.3 0.411 0.704 0.294 5 1 yes 1.053 1 3
1 90 ARG QG 92 yes 75.0 50.3 0.758 1.506 0.748 5 1 yes 1.224 1 2
1 91 VAL QG 1 no 65.0 55.4 4.527 8.166 3.639 29 10 yes 2.228 39 71
1 92 VAL QG 6 no 95.0 96.6 9.934 10.287 0.353 24 8 yes 1.625 2 5
1 93 GLU QB 79 no 90.0 79.3 1.139 1.436 0.298 6 2 yes 1.809 2 3
1 94 GLN QB 110 no 55.0 72.8 0.678 0.932 0.254 3 0 yes 1.402 7 22
1 94 GLN QE 78 no 75.0 46.4 1.543 3.327 1.785 6 2 yes 1.021 1 3
1 94 GLN QG 76 no 55.0 31.8 0.123 0.387 0.264 6 1 yes 1.337 3 3
1 95 MET QB 37 no 60.0 18.5 0.100 0.544 0.444 9 4 yes 1.030 1 13
1 95 MET QG 28 yes 75.0 85.8 1.411 1.644 0.234 10 3 yes 1.353 2 2
1 96 CYS QB 30 no 40.0 26.2 0.246 0.941 0.695 10 5 yes 1.745 7 7
1 97 VAL QG 8 no 90.0 95.7 4.561 4.766 0.205 22 12 yes 1.074 2 3
1 99 GLN QB 67 no 100.0 98.9 0.769 0.777 0.008 6 0 no 0.088 0 0
1 99 GLN QE 41 no 100.0 97.2 1.372 1.412 0.040 9 5 no 0.574 0 1
1 99 GLN QG 131 no 100.0 99.8 1.271 1.273 0.002 1 0 no 0.094 0 0
1 100 TYR QB 59 no 90.0 0.3 0.000 0.027 0.027 7 3 no 0.574 0 1
1 101 GLN QB 66 yes 100.0 95.4 0.273 0.286 0.013 6 0 no 0.103 0 0
1 101 GLN QE 124 no 100.0 99.1 3.200 3.230 0.030 3 2 no 0.081 0 0
1 101 GLN QG 15 no 100.0 88.3 0.927 1.049 0.122 12 3 no 0.100 0 0
1 102 LYS QG 130 no 20.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 103 GLU QB 17 yes 100.0 69.8 0.879 1.259 0.380 12 4 no 0.098 0 0
1 103 GLU QG 58 no 15.0 31.4 0.027 0.085 0.058 7 3 no 0.505 0 1
1 104 SER QB 46 no 60.0 16.5 0.021 0.127 0.106 8 2 no 0.799 0 1
1 105 GLN QG 129 no 20.0 51.9 0.006 0.012 0.006 1 0 no 0.243 0 0
1 107 TYR QB 26 no 100.0 99.8 3.708 3.716 0.008 10 2 no 0.095 0 0
1 108 TYR QB 87 yes 85.0 38.6 0.132 0.343 0.211 5 0 yes 1.304 1 6
1 111 ARG QB 65 no 70.0 35.7 0.015 0.041 0.027 6 0 no 0.341 0 0
1 112 ARG QB 86 no 85.0 65.9 0.047 0.071 0.024 5 0 no 0.372 0 0
1 113 SER QB 125 no 10.0 57.8 0.004 0.007 0.003 2 0 no 0.245 0 0
stop_
save_
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