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 |
|
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409370 |
1zdx   |
6629 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zdx
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 143
_Stereo_assign_list.Swap_count 23
_Stereo_assign_list.Swap_percentage 16.1
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 35.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 151.835
_Stereo_assign_list.Total_e_high_states 609.411
_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 GLN QB 123 no 95.0 97.7 0.432 0.442 0.010 7 4 no 0.425 0 0
1 2 GLN QE 89 yes 100.0 95.4 0.287 0.301 0.014 13 5 no 0.086 0 0
1 2 GLN QG 140 no 95.0 99.1 0.014 0.014 0.000 3 0 no 0.408 0 0
1 3 GLU QB 134 no 100.0 96.7 0.940 0.971 0.032 5 1 no 0.056 0 0
1 3 GLU QG 108 no 100.0 99.1 1.161 1.171 0.011 10 2 no 0.141 0 0
1 4 LEU QB 53 yes 100.0 17.0 0.924 5.436 4.512 18 14 no 0.088 0 0
1 4 LEU QD 9 no 70.0 46.7 8.304 17.770 9.466 41 23 yes 2.465 40 78
1 5 PRO QD 92 no 100.0 61.2 0.636 1.040 0.404 12 5 no 0.102 0 0
1 5 PRO QG 142 no 80.0 56.1 0.009 0.015 0.007 2 0 no 0.191 0 0
1 6 PRO QB 54 no 100.0 99.0 1.334 1.347 0.013 17 2 no 0.133 0 0
1 6 PRO QD 139 no 75.0 3.3 0.000 0.010 0.010 3 0 no 0.127 0 0
1 6 PRO QG 97 yes 100.0 99.4 1.577 1.587 0.010 11 0 no 0.124 0 0
1 7 GLY QA 99 yes 100.0 99.7 0.273 0.273 0.001 11 2 no 0.074 0 0
1 9 TYR QB 84 no 100.0 99.8 0.037 0.037 0.000 14 10 no 0.228 0 0
1 9 TYR QD 72 no 75.0 82.4 14.877 18.045 3.168 15 10 yes 1.165 3 14
1 9 TYR QE 37 no 75.0 89.7 36.771 41.015 4.244 22 16 yes 2.678 21 33
1 10 ARG QB 117 no 35.0 42.7 0.008 0.019 0.011 9 5 no 0.400 0 0
1 10 ARG QD 66 yes 75.0 91.0 0.354 0.389 0.035 15 2 no 0.587 0 1
1 10 ARG QG 115 no 55.0 55.6 0.282 0.507 0.225 9 2 no 0.909 0 6
1 11 VAL QG 3 no 100.0 99.4 25.299 25.457 0.158 59 25 no 0.682 0 2
1 12 ASP QB 28 no 100.0 97.9 2.334 2.384 0.051 23 4 no 0.284 0 0
1 13 ILE QG 111 no 65.0 97.3 0.095 0.097 0.003 10 4 no 0.062 0 0
1 14 TYR QB 76 no 55.0 67.8 0.075 0.110 0.035 14 1 no 0.558 0 5
1 14 TYR QE 143 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 41 yes 95.0 95.1 0.166 0.174 0.009 20 10 no 0.111 0 0
1 15 LEU QD 10 no 100.0 98.1 1.197 1.221 0.024 40 23 no 0.143 0 0
1 16 ASN QB 102 no 100.0 99.1 0.586 0.591 0.005 11 4 no 0.120 0 0
1 16 ASN QD 14 no 90.0 86.3 1.801 2.088 0.287 34 13 yes 1.312 2 7
1 17 ASN QB 119 no 65.0 82.9 0.042 0.051 0.009 7 1 no 0.141 0 0
1 17 ASN QD 132 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.089 0 0
1 18 GLY QA 114 no 65.0 91.0 0.109 0.120 0.011 9 2 no 0.322 0 0
1 19 TYR QB 124 no 95.0 100.0 0.104 0.104 0.000 6 1 no 0.000 0 0
1 20 MET QB 79 no 100.0 99.1 0.509 0.513 0.005 14 4 no 0.000 0 0
1 20 MET QG 22 no 30.0 8.5 0.012 0.147 0.135 26 8 yes 1.347 1 2
1 23 ARG QB 82 no 100.0 85.0 3.980 4.684 0.703 14 6 yes 1.401 7 10
1 23 ARG QD 56 no 95.0 94.7 0.673 0.711 0.038 17 7 no 0.737 0 1
1 23 ARG QG 75 no 100.0 99.6 1.825 1.833 0.008 14 1 no 0.125 0 0
1 24 ASP QB 98 no 50.0 6.9 0.084 1.219 1.135 11 2 yes 1.001 1 17
1 25 VAL QG 4 no 100.0 98.2 27.897 28.410 0.514 56 24 no 0.304 0 0
1 27 PHE QB 31 no 100.0 94.8 3.802 4.011 0.209 22 3 yes 1.034 1 5
1 28 ASN QB 110 no 60.0 31.0 0.178 0.573 0.395 10 3 no 0.931 0 11
1 28 ASN QD 63 no 100.0 99.6 2.166 2.176 0.010 16 4 no 0.094 0 0
1 30 GLY QA 58 no 100.0 99.6 1.647 1.654 0.007 17 8 no 0.109 0 0
1 31 ASP QB 103 no 70.0 74.8 0.980 1.310 0.330 11 6 yes 1.445 4 4
1 32 SER QB 95 no 100.0 87.2 1.211 1.388 0.177 12 7 no 0.090 0 0
1 33 GLU QB 130 no 100.0 99.4 1.340 1.349 0.009 6 3 no 0.151 0 0
1 33 GLU QG 128 yes 85.0 88.0 0.894 1.016 0.122 6 2 yes 1.450 1 2
1 34 GLN QB 36 no 100.0 97.5 0.530 0.543 0.013 22 15 no 0.080 0 0
1 34 GLN QE 21 no 95.0 60.8 2.430 3.994 1.564 27 17 yes 1.856 1 1
1 34 GLN QG 47 no 100.0 60.3 1.231 2.042 0.812 18 7 no 0.151 0 0
1 35 GLY QA 46 no 100.0 98.6 1.216 1.234 0.018 18 7 no 0.141 0 0
1 36 ILE QG 51 yes 100.0 16.6 0.613 3.698 3.085 18 11 no 0.066 0 0
1 37 VAL QG 8 no 100.0 99.9 23.842 23.868 0.026 41 17 no 0.142 0 0
1 38 PRO QB 74 yes 100.0 79.7 1.488 1.868 0.379 15 11 no 0.046 0 0
1 38 PRO QD 69 no 35.0 70.8 0.358 0.505 0.148 15 7 no 0.070 0 0
1 38 PRO QG 48 no 90.0 11.4 0.077 0.670 0.594 18 9 no 0.192 0 0
1 39 CYS QB 55 no 45.0 87.7 0.062 0.071 0.009 17 4 no 0.290 0 0
1 40 LEU QB 57 no 100.0 96.2 0.732 0.761 0.029 17 8 no 0.126 0 0
1 40 LEU QD 42 no 80.0 92.1 6.390 6.934 0.544 19 9 yes 1.660 2 7
1 42 ARG QB 60 yes 85.0 71.9 0.272 0.378 0.106 16 2 no 0.378 0 0
1 42 ARG QD 25 no 65.0 55.6 2.026 3.642 1.616 25 10 yes 1.850 7 25
1 42 ARG QG 107 no 65.0 84.0 0.926 1.102 0.176 10 2 no 0.737 0 3
1 44 GLN QB 23 no 55.0 30.0 0.558 1.855 1.298 25 9 yes 1.615 10 14
1 44 GLN QE 94 no 100.0 5.2 0.000 0.004 0.004 12 7 no 0.091 0 0
1 44 GLN QG 65 no 100.0 75.8 0.734 0.968 0.234 15 2 no 0.189 0 0
1 45 LEU QB 32 no 100.0 95.4 3.426 3.590 0.163 22 8 no 0.115 0 0
1 45 LEU QD 17 no 90.0 96.6 20.870 21.594 0.724 30 11 yes 1.496 6 13
1 47 SER QB 78 no 50.0 42.5 1.559 3.667 2.108 14 3 yes 1.495 22 42
1 48 MET QB 83 no 50.0 98.5 1.297 1.317 0.020 14 7 no 0.225 0 0
1 48 MET QG 19 no 100.0 79.0 1.569 1.986 0.417 28 10 yes 1.190 3 8
1 49 GLY QA 85 no 100.0 89.1 2.502 2.807 0.305 13 2 yes 1.511 3 4
1 50 LEU QB 91 no 35.0 93.6 0.030 0.032 0.002 12 3 no 0.124 0 0
1 50 LEU QD 12 yes 75.0 64.7 6.239 9.649 3.410 39 15 yes 2.126 10 39
1 51 ASN QB 29 yes 80.0 69.6 3.708 5.331 1.623 23 9 yes 1.131 1 6
1 51 ASN QD 88 no 95.0 72.0 0.989 1.374 0.385 13 5 yes 1.729 3 4
1 54 SER QB 35 no 80.0 61.8 1.040 1.681 0.642 22 13 yes 1.335 5 10
1 55 VAL QG 5 no 70.0 54.4 12.912 23.717 10.805 49 19 yes 2.504 135 262
1 57 GLY QA 67 no 100.0 99.9 4.473 4.477 0.003 15 6 no 0.093 0 0
1 58 MET QB 40 no 60.0 41.7 0.336 0.806 0.470 20 8 no 0.084 0 0
1 58 MET QG 13 no 40.0 1.7 0.023 1.361 1.338 36 17 yes 1.568 8 15
1 59 ASN QB 127 no 75.0 72.5 0.062 0.086 0.024 6 2 no 0.618 0 1
1 59 ASN QD 90 no 20.0 20.2 0.124 0.613 0.489 12 3 yes 1.748 4 4
1 60 LEU QB 122 no 100.0 83.5 0.018 0.022 0.004 7 4 no 0.093 0 0
1 60 LEU QD 20 yes 100.0 72.8 1.402 1.926 0.524 27 17 yes 1.506 4 5
1 61 LEU QB 100 no 75.0 59.9 0.011 0.018 0.007 11 3 no 0.184 0 0
1 61 LEU QD 11 no 70.0 72.9 9.280 12.729 3.450 39 15 yes 1.995 30 47
1 63 ASP QB 131 yes 75.0 61.9 0.158 0.255 0.097 5 0 no 0.665 0 3
1 64 ASP QB 96 no 50.0 18.6 0.066 0.354 0.288 11 0 no 0.977 0 9
1 66 CYS QB 113 yes 100.0 99.9 2.890 2.894 0.004 9 0 no 0.105 0 0
1 67 VAL QG 6 no 100.0 99.9 25.594 25.628 0.033 47 19 no 0.420 0 0
1 68 PRO QB 86 no 100.0 99.3 2.036 2.050 0.013 13 3 no 0.096 0 0
1 68 PRO QD 49 no 100.0 87.0 1.600 1.839 0.239 18 10 no 0.104 0 0
1 68 PRO QG 77 no 100.0 89.1 1.736 1.949 0.213 14 3 no 0.120 0 0
1 69 LEU QB 101 no 85.0 64.4 0.003 0.004 0.002 11 4 no 0.074 0 0
1 69 LEU QD 30 no 65.0 16.0 0.466 2.906 2.440 23 10 yes 1.601 8 30
1 72 MET QB 38 no 70.0 37.3 1.942 5.200 3.258 21 9 yes 1.380 1 7
1 72 MET QG 116 no 90.0 17.0 0.798 4.684 3.886 9 4 no 0.204 0 0
1 73 VAL QG 1 no 75.0 59.1 18.886 31.959 13.073 68 35 yes 2.494 79 121
1 74 GLN QB 87 no 95.0 79.2 0.848 1.070 0.222 13 5 no 0.147 0 0
1 74 GLN QE 120 yes 100.0 99.9 2.207 2.209 0.002 7 3 no 0.073 0 0
1 74 GLN QG 106 no 50.0 15.1 0.141 0.933 0.792 10 2 yes 1.022 1 9
1 75 ASP QB 52 no 100.0 58.7 4.286 7.305 3.019 18 13 yes 1.267 3 9
1 79 HIS QB 81 no 80.0 68.1 0.553 0.812 0.259 14 5 no 0.081 0 0
1 80 LEU QB 44 no 100.0 42.3 3.215 7.598 4.383 19 14 yes 1.792 5 5
1 80 LEU QD 2 no 60.0 35.7 12.970 36.315 23.345 62 32 yes 2.825 217 314
1 81 ASP QB 16 yes 85.0 34.2 0.779 2.278 1.499 32 15 yes 1.125 2 3
1 82 VAL QG 59 yes 85.0 78.6 4.280 5.444 1.164 17 10 yes 2.160 5 6
1 83 GLY QA 118 yes 100.0 98.1 0.235 0.240 0.005 7 1 no 0.089 0 0
1 84 GLN QB 43 no 85.0 81.6 2.614 3.201 0.588 19 12 yes 1.190 3 9
1 84 GLN QE 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 84 GLN QG 121 no 80.0 23.5 0.150 0.637 0.488 7 4 no 0.271 0 0
1 85 GLN QB 109 yes 95.0 95.7 0.134 0.140 0.006 10 3 no 0.261 0 0
1 85 GLN QE 104 no 95.0 62.1 1.376 2.214 0.838 11 7 no 0.344 0 0
1 85 GLN QG 45 no 95.0 65.0 0.665 1.023 0.357 18 4 yes 1.155 3 3
1 86 ARG QB 34 no 100.0 92.7 1.828 1.971 0.144 22 11 no 0.128 0 0
1 86 ARG QD 71 no 80.0 56.0 1.667 2.974 1.308 15 10 yes 1.697 4 13
1 86 ARG QG 26 no 100.0 99.6 3.738 3.752 0.014 25 12 no 0.162 0 0
1 87 LEU QB 68 no 80.0 92.8 1.967 2.118 0.152 15 7 no 0.073 0 0
1 87 LEU QD 7 no 90.0 83.7 17.009 20.334 3.324 41 16 yes 2.016 26 37
1 88 ASN QB 70 no 95.0 22.4 0.275 1.229 0.954 15 8 yes 1.569 4 4
1 88 ASN QD 39 yes 90.0 88.3 0.311 0.352 0.041 21 16 no 0.770 0 1
1 89 LEU QB 62 no 45.0 57.5 0.034 0.059 0.025 16 4 no 0.575 0 2
1 89 LEU QD 15 no 65.0 20.4 1.889 9.242 7.353 33 11 yes 2.792 46 66
1 91 ILE QG 24 no 95.0 75.8 4.506 5.944 1.438 25 10 yes 1.000 1 5
1 92 PRO QB 64 no 80.0 4.0 0.073 1.808 1.735 16 8 no 0.462 0 0
1 92 PRO QD 18 no 80.0 48.2 1.393 2.888 1.496 29 12 no 0.116 0 0
1 92 PRO QG 33 no 100.0 99.6 3.795 3.810 0.014 22 10 no 0.117 0 0
1 93 GLN QB 105 no 100.0 99.9 0.997 0.998 0.001 10 1 no 0.103 0 0
1 93 GLN QE 93 no 95.0 99.7 0.951 0.954 0.002 12 7 no 0.090 0 0
1 93 GLN QG 133 no 95.0 100.0 0.679 0.680 0.000 5 1 no 0.050 0 0
1 95 PHE QB 27 no 100.0 48.6 2.047 4.216 2.169 24 16 no 0.085 0 0
1 95 PHE QD 50 no 100.0 95.2 32.540 34.188 1.648 18 11 no 0.022 0 0
1 95 PHE QE 73 no 100.0 96.1 20.271 21.101 0.829 15 11 no 0.116 0 0
1 96 MET QB 80 no 100.0 93.4 2.217 2.375 0.158 14 5 yes 1.122 1 3
1 96 MET QG 61 no 40.0 40.8 0.324 0.793 0.470 16 4 yes 1.172 3 10
1 97 SER QB 112 no 70.0 34.8 1.036 2.973 1.937 10 6 yes 1.699 9 20
1 98 ASN QB 135 no 70.0 51.9 0.519 1.000 0.481 5 2 no 0.980 0 8
1 99 ARG QB 129 no 85.0 57.9 0.675 1.167 0.492 6 3 yes 1.858 2 3
1 99 ARG QD 141 yes 85.0 70.3 0.439 0.625 0.186 2 0 yes 1.284 2 3
1 99 ARG QG 126 no 55.0 57.2 0.320 0.561 0.240 6 2 yes 1.240 1 4
1 101 ARG QB 137 no 70.0 60.3 0.205 0.340 0.135 4 2 no 0.821 0 6
1 101 ARG QD 125 yes 85.0 89.1 2.591 2.908 0.317 6 2 yes 1.449 3 4
1 101 ARG QG 136 no 45.0 35.6 0.076 0.213 0.137 4 2 no 0.905 0 8
stop_
save_
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