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 |
|
|
483036 |
1um7   |
11198 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1um7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 44
_Stereo_assign_list.Swap_percentage 28.6
_Stereo_assign_list.Deassign_count 27
_Stereo_assign_list.Deassign_percentage 17.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 117.768
_Stereo_assign_list.Total_e_high_states 415.071
_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 7 GLY QA 151 no 95.0 32.4 0.001 0.004 0.003 1 0 no 0.193 0 0
1 8 ARG QB 119 yes 85.0 90.5 0.405 0.447 0.043 6 4 no 0.536 0 3
1 8 ARG QD 150 no 55.0 25.2 0.003 0.010 0.008 1 0 no 0.331 0 0
1 8 ARG QG 125 no 85.0 84.0 0.363 0.432 0.069 5 3 no 0.536 0 4
1 9 PRO QB 149 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 PRO QD 106 yes 100.0 68.5 0.507 0.740 0.233 7 5 no 0.127 0 0
1 11 GLY QA 144 no 75.0 27.0 0.014 0.051 0.037 2 0 no 0.515 0 2
1 12 ASP QB 130 no 70.0 21.9 0.000 0.001 0.001 4 0 no 0.113 0 0
1 14 ARG QB 103 no 85.0 63.3 0.210 0.331 0.121 7 4 no 0.666 0 2
1 14 ARG QD 105 no 45.0 1.4 0.016 1.080 1.064 7 5 no 0.303 0 0
1 14 ARG QG 140 yes 80.0 87.1 0.987 1.132 0.146 3 1 no 0.612 0 3
1 14 ARG QH2 135 yes 100.0 30.6 2.849 9.299 6.450 4 3 yes 2.642 20 24
1 15 GLU QB 118 yes 95.0 99.1 0.315 0.318 0.003 6 4 no 0.243 0 0
1 15 GLU QG 79 yes 95.0 92.8 1.646 1.773 0.127 9 5 yes 1.146 1 2
1 16 PRO QB 102 yes 100.0 16.5 0.172 1.044 0.872 7 4 no 0.329 0 0
1 16 PRO QD 19 yes 100.0 40.8 0.420 1.029 0.609 18 14 no 0.373 0 0
1 16 PRO QG 154 yes 100.0 100.0 0.346 0.346 0.000 1 1 no 0.000 0 0
1 17 ARG QB 91 no 100.0 85.1 0.766 0.900 0.134 8 4 no 0.003 0 0
1 17 ARG QD 59 no 100.0 50.4 0.818 1.622 0.804 11 2 yes 1.015 4 23
1 17 ARG QG 58 no 40.0 96.0 0.634 0.661 0.026 11 2 no 0.872 0 15
1 18 LYS QB 124 no 85.0 86.5 0.095 0.110 0.015 5 2 no 0.276 0 0
1 18 LYS QD 129 no 85.0 87.9 0.661 0.753 0.091 4 0 no 0.740 0 3
1 18 LYS QE 117 no 95.0 79.5 0.167 0.211 0.043 6 4 no 0.733 0 1
1 18 LYS QG 53 no 55.0 99.4 0.252 0.254 0.002 12 3 yes 1.451 2 4
1 19 ILE QG 15 yes 100.0 91.8 5.167 5.626 0.459 22 9 yes 1.090 6 8
1 20 ILE QG 41 yes 100.0 100.0 1.956 1.956 0.000 13 0 no 0.075 0 0
1 21 LEU QB 21 no 100.0 66.3 3.047 4.599 1.552 17 7 no 0.044 0 0
1 21 LEU QD 8 no 60.0 46.1 7.548 16.365 8.817 27 11 yes 2.470 57 76
1 22 HIS QB 128 no 100.0 100.0 0.073 0.073 0.000 4 0 no 0.300 0 0
1 23 LYS QB 33 yes 100.0 71.9 5.884 8.179 2.294 15 7 no 0.208 0 0
1 23 LYS QD 78 no 100.0 81.3 4.183 5.142 0.960 9 5 yes 1.243 9 16
1 23 LYS QE 93 no 55.0 35.4 0.117 0.329 0.213 8 7 no 0.753 0 5
1 23 LYS QG 37 no 100.0 99.2 8.145 8.212 0.067 14 6 no 0.090 0 0
1 25 SER QB 122 no 95.0 78.0 0.001 0.001 0.000 5 0 no 0.075 0 0
1 27 GLY QA 92 yes 100.0 94.8 4.968 5.241 0.273 8 6 no 0.858 0 6
1 28 LEU QB 54 no 100.0 81.4 2.452 3.010 0.558 12 5 no 0.858 0 5
1 28 LEU QD 4 no 65.0 34.8 7.229 20.777 13.548 32 17 yes 2.592 122 189
1 29 GLY QA 51 yes 100.0 90.8 1.974 2.174 0.200 13 10 no 0.156 0 0
1 30 PHE QB 11 no 100.0 95.3 4.254 4.465 0.210 23 7 no 0.257 0 0
1 30 PHE QD 143 no 100.0 0.0 0.000 0.143 0.143 2 0 no 0.522 0 2
1 31 ASN QB 17 yes 100.0 85.2 0.942 1.105 0.163 20 10 no 0.456 0 0
1 31 ASN QD 104 no 100.0 100.0 0.473 0.473 0.000 7 5 no 0.000 0 0
1 32 ILE QG 52 yes 100.0 100.0 2.026 2.026 0.000 12 1 no 0.007 0 0
1 33 VAL QG 2 no 100.0 94.9 8.530 8.993 0.462 40 13 no 0.036 0 0
1 34 GLY QA 20 yes 100.0 51.9 2.503 4.826 2.323 17 2 no 0.057 0 0
1 35 GLY QA 71 yes 100.0 100.0 0.730 0.730 0.000 10 3 no 0.000 0 0
1 36 GLU QB 76 yes 95.0 70.6 1.409 1.996 0.587 9 4 no 0.987 0 1
1 36 GLU QG 123 no 95.0 81.8 0.090 0.110 0.020 5 1 no 0.512 0 1
1 37 ASP QB 133 yes 90.0 85.8 1.023 1.192 0.169 4 2 no 0.377 0 0
1 38 GLY QA 101 no 55.0 18.4 0.009 0.048 0.039 7 4 no 0.718 0 1
1 39 GLU QB 96 no 80.0 42.9 1.146 2.674 1.527 7 1 yes 1.742 3 28
1 39 GLU QG 69 no 85.0 60.1 1.619 2.693 1.075 10 2 no 0.987 0 6
1 40 GLY QA 62 yes 100.0 100.0 1.260 1.260 0.000 11 4 no 0.014 0 0
1 41 ILE QG 86 no 100.0 100.0 0.529 0.529 0.000 8 2 no 0.000 0 0
1 42 PHE QB 49 yes 100.0 100.0 2.619 2.620 0.001 13 5 no 0.057 0 0
1 43 VAL QG 6 no 100.0 100.0 19.081 19.085 0.004 28 9 no 0.265 0 0
1 44 SER QB 46 no 55.0 20.2 0.003 0.016 0.013 13 4 no 0.233 0 0
1 45 PHE QB 39 no 100.0 96.5 4.464 4.628 0.163 14 7 no 0.456 0 0
1 46 ILE QG 9 yes 100.0 89.3 0.564 0.631 0.067 24 7 no 0.257 0 0
1 47 LEU QB 22 yes 75.0 84.7 0.127 0.150 0.023 17 8 no 0.245 0 0
1 47 LEU QD 12 no 60.0 40.7 2.849 7.007 4.158 23 9 yes 1.740 47 82
1 49 GLY QA 77 no 100.0 96.5 0.057 0.059 0.002 9 5 no 0.293 0 0
1 50 GLY QA 40 no 100.0 34.7 0.676 1.946 1.270 14 10 no 0.393 0 0
1 51 PRO QB 27 yes 100.0 31.6 3.373 10.656 7.284 16 8 no 0.582 0 3
1 51 PRO QD 74 no 100.0 100.0 0.018 0.018 0.000 10 5 no 0.497 0 0
1 51 PRO QG 48 no 65.0 56.0 0.580 1.037 0.457 13 5 no 0.418 0 0
1 53 ASP QB 47 no 100.0 99.0 2.663 2.690 0.026 13 5 no 0.293 0 0
1 54 LEU QB 43 no 100.0 100.0 0.426 0.426 0.000 13 3 no 0.027 0 0
1 54 LEU QD 36 no 100.0 99.1 3.794 3.828 0.034 14 6 no 0.224 0 0
1 55 SER QB 35 no 60.0 4.1 0.114 2.788 2.674 14 4 yes 1.278 11 14
1 57 GLU QB 26 yes 100.0 99.6 1.472 1.478 0.006 16 5 no 0.278 0 0
1 57 GLU QG 98 no 40.0 49.1 0.123 0.250 0.127 7 2 no 0.449 0 0
1 58 LEU QB 24 yes 100.0 98.8 0.849 0.860 0.011 16 4 no 0.191 0 0
1 58 LEU QD 1 no 50.0 15.6 0.433 2.774 2.340 43 17 yes 1.229 10 70
1 59 ARG QB 57 no 70.0 62.1 0.015 0.024 0.009 11 2 no 0.313 0 0
1 59 ARG QD 72 no 60.0 4.0 0.016 0.405 0.389 10 4 no 0.123 0 0
1 59 ARG QG 82 yes 95.0 97.5 0.112 0.115 0.003 8 0 no 0.162 0 0
1 59 ARG QH2 147 yes 100.0 97.9 0.396 0.404 0.008 2 2 no 0.123 0 0
1 60 ARG QB 85 no 85.0 44.5 0.058 0.130 0.072 8 2 no 0.330 0 0
1 60 ARG QD 114 yes 80.0 81.3 0.189 0.233 0.044 6 2 no 0.430 0 0
1 60 ARG QG 34 no 30.0 47.3 0.044 0.093 0.049 14 3 no 0.951 0 2
1 61 GLY QA 61 yes 100.0 98.6 3.143 3.187 0.044 11 4 no 0.352 0 0
1 62 ASP QB 14 no 95.0 15.7 0.141 0.900 0.758 22 6 no 0.702 0 2
1 63 ARG QB 18 yes 100.0 99.6 0.477 0.479 0.002 18 8 no 0.684 0 2
1 63 ARG QD 64 no 95.0 83.6 0.366 0.438 0.072 11 6 no 0.495 0 0
1 63 ARG QG 60 no 100.0 94.6 0.313 0.331 0.018 11 3 no 0.007 0 0
1 64 ILE QG 68 no 5.0 100.0 0.007 0.007 0.000 10 1 no 0.000 0 0
1 65 LEU QB 50 no 100.0 100.0 1.142 1.142 0.000 13 6 no 0.020 0 0
1 65 LEU QD 3 no 55.0 41.4 10.387 25.080 14.693 39 23 yes 3.376 89 124
1 66 SER QB 42 no 100.0 98.2 0.096 0.097 0.002 13 1 no 0.440 0 0
1 67 VAL QG 13 yes 85.0 88.3 26.851 30.407 3.556 22 4 yes 2.463 26 32
1 68 ASN QB 38 no 60.0 2.1 0.036 1.711 1.675 14 7 no 0.841 0 7
1 68 ASN QD 32 no 100.0 58.8 3.850 6.543 2.693 15 7 yes 1.211 16 18
1 69 GLY QA 146 no 95.0 21.4 0.176 0.819 0.643 2 2 no 0.000 0 0
1 70 VAL QG 10 no 50.0 68.6 5.412 7.886 2.474 23 6 yes 2.230 49 125
1 71 ASN QB 113 no 100.0 59.5 1.486 2.498 1.012 6 2 no 0.350 0 0
1 71 ASN QD 145 no 95.0 100.0 0.147 0.147 0.000 2 1 no 0.000 0 0
1 72 LEU QB 23 yes 100.0 100.0 3.009 3.009 0.000 16 4 no 0.084 0 0
1 72 LEU QD 5 no 100.0 92.6 11.785 12.726 0.941 31 7 yes 1.547 8 10
1 73 ARG QB 88 yes 100.0 28.1 0.602 2.144 1.542 8 3 no 0.254 0 0
1 73 ARG QD 116 no 75.0 35.5 1.365 3.844 2.479 6 4 no 0.708 0 3
1 73 ARG QG 70 no 65.0 7.0 0.120 1.710 1.590 10 3 yes 1.089 1 6
1 74 ASN QB 90 no 90.0 99.9 0.085 0.085 0.000 8 4 no 0.827 0 2
1 74 ASN QD 142 no 45.0 100.0 0.051 0.051 0.000 2 0 no 0.000 0 0
1 77 HIS QB 45 no 100.0 54.5 0.569 1.044 0.475 13 4 no 0.000 0 0
1 78 GLU QB 95 no 75.0 95.8 0.022 0.023 0.001 7 1 no 0.115 0 0
1 78 GLU QG 121 yes 100.0 63.4 0.271 0.428 0.157 5 0 no 0.495 0 0
1 79 GLN QB 28 no 100.0 99.9 0.647 0.647 0.000 15 2 no 0.060 0 0
1 79 GLN QE 139 no 5.0 100.0 0.008 0.008 0.000 3 1 no 0.000 0 0
1 79 GLN QG 56 yes 80.0 95.7 0.294 0.308 0.013 11 1 no 0.363 0 0
1 84 LEU QB 31 no 100.0 51.0 4.057 7.949 3.891 15 6 no 0.084 0 0
1 84 LEU QD 30 no 65.0 46.7 3.762 8.049 4.287 15 4 yes 2.067 52 53
1 85 LYS QB 112 no 95.0 93.7 1.089 1.162 0.074 6 2 no 0.915 0 2
1 85 LYS QD 100 no 65.0 68.5 0.229 0.335 0.105 7 4 no 0.386 0 0
1 85 LYS QE 115 no 60.0 20.8 0.086 0.415 0.329 6 4 yes 0.913 0 10
1 85 LYS QG 89 no 85.0 69.2 0.090 0.129 0.040 8 4 no 0.373 0 0
1 86 ARG QB 84 no 100.0 80.7 1.103 1.367 0.264 8 2 no 0.775 0 8
1 86 ARG QD 99 no 60.0 7.1 0.096 1.347 1.252 7 3 yes 1.698 8 16
1 86 ARG QG 108 no 90.0 85.1 0.434 0.510 0.076 6 1 no 0.506 0 1
1 88 GLY QA 138 no 75.0 77.9 0.016 0.020 0.005 3 1 no 0.486 0 0
1 89 GLN QB 120 no 95.0 84.2 0.495 0.588 0.093 5 0 yes 1.024 1 3
1 89 GLN QG 127 no 90.0 65.4 0.001 0.002 0.001 4 0 no 0.128 0 0
1 90 SER QB 67 no 100.0 0.0 0.001 1.315 1.314 10 0 yes 1.629 6 32
1 91 VAL QG 7 yes 100.0 98.0 40.473 41.310 0.837 27 10 yes 1.082 1 5
1 93 ILE QG 55 yes 100.0 100.0 1.335 1.335 0.000 11 1 no 0.004 0 0
1 94 VAL QG 16 yes 100.0 99.9 21.588 21.605 0.017 21 8 no 0.382 0 0
1 96 GLN QB 73 yes 85.0 30.4 0.536 1.767 1.230 10 5 no 0.879 0 3
1 96 GLN QE 80 no 90.0 31.8 0.021 0.067 0.046 9 6 no 0.630 0 1
1 96 GLN QG 87 no 90.0 86.9 0.484 0.557 0.073 8 3 no 0.963 0 1
1 97 TYR QB 66 no 100.0 99.9 0.684 0.685 0.001 10 0 no 0.103 0 0
1 98 ARG QB 63 yes 80.0 78.3 0.302 0.386 0.084 11 6 no 0.684 0 2
1 98 ARG QD 134 no 45.0 16.3 0.035 0.214 0.179 4 3 no 0.846 0 5
1 98 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 PRO QB 137 no 95.0 99.9 0.035 0.035 0.000 3 1 no 0.031 0 0
1 99 PRO QD 65 no 70.0 43.0 0.007 0.016 0.009 10 0 no 0.344 0 0
1 99 PRO QG 81 no 95.0 100.0 0.241 0.241 0.000 8 0 no 0.000 0 0
1 100 GLU QB 111 no 65.0 99.7 0.851 0.853 0.002 6 2 no 0.081 0 0
1 100 GLU QG 131 no 75.0 47.4 0.090 0.190 0.100 4 1 no 0.767 0 1
1 101 GLU QB 75 no 100.0 100.0 1.544 1.544 0.000 9 3 no 0.000 0 0
1 101 GLU QG 110 no 100.0 100.0 1.455 1.455 0.000 6 2 no 0.000 0 0
1 102 TYR QB 29 no 100.0 93.2 0.693 0.744 0.051 15 3 no 0.049 0 0
1 103 SER QB 94 no 50.0 39.8 0.270 0.678 0.408 7 1 no 0.928 0 12
1 104 ARG QB 97 no 85.0 73.0 0.370 0.508 0.137 7 2 yes 1.420 1 2
1 104 ARG QD 109 no 85.0 75.0 1.188 1.584 0.396 6 2 yes 1.680 3 7
1 104 ARG QG 107 no 80.0 9.8 0.007 0.075 0.068 6 0 no 0.641 0 2
1 105 PHE QB 25 yes 100.0 62.6 2.258 3.608 1.350 16 5 yes 1.087 2 2
1 106 GLU QB 44 yes 90.0 87.4 1.995 2.284 0.289 13 4 no 0.928 0 4
1 106 GLU QG 83 no 10.0 37.0 0.059 0.160 0.101 8 2 no 0.972 0 4
1 107 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 SER QB 141 no 80.0 100.0 0.099 0.099 0.000 2 0 no 0.000 0 0
1 109 GLY QA 126 no 95.0 77.6 0.086 0.111 0.025 5 4 no 0.705 0 1
1 110 PRO QB 153 no 100.0 100.0 0.192 0.192 0.000 1 1 no 0.000 0 0
1 110 PRO QD 132 no 75.0 100.0 0.039 0.039 0.000 4 2 no 0.000 0 0
1 110 PRO QG 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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