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 |
|
|
518019 |
2l1e   |
17082 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 140
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 22.9
_Stereo_assign_list.Deassign_count 38
_Stereo_assign_list.Deassign_percentage 27.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 153.822
_Stereo_assign_list.Total_e_high_states 782.908
_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 31 no 45.0 4.6 0.344 7.454 7.110 36 12 yes 1.874 46 104
1 4 VAL QG 41 no 65.0 81.8 9.145 11.174 2.028 34 16 yes 1.563 4 20
1 7 LEU QB 17 no 100.0 99.2 3.650 3.678 0.028 48 20 no 0.093 0 0
1 7 LEU QD 5 no 80.0 54.4 1.561 2.869 1.308 90 46 yes 1.324 10 24
1 8 GLY QA 110 no 35.0 84.0 0.428 0.509 0.081 18 0 no 0.299 0 0
1 9 GLY QA 140 no 25.0 95.9 0.018 0.019 0.001 2 0 no 0.086 0 0
1 10 TYR QB 35 no 100.0 99.3 2.585 2.603 0.018 36 16 no 0.090 0 0
1 11 MET QB 64 no 100.0 95.6 8.689 9.091 0.402 28 4 no 0.784 0 14
1 12 LEU QB 85 no 75.0 66.1 0.217 0.328 0.111 24 10 no 0.881 0 4
1 12 LEU QD 11 no 85.0 87.7 13.408 15.281 1.873 66 34 yes 1.699 12 28
1 13 GLY QA 62 no 95.0 92.1 0.900 0.978 0.078 30 14 no 0.514 0 2
1 14 SER QB 89 no 100.0 95.1 0.519 0.546 0.027 22 4 no 0.122 0 0
1 16 MET QB 132 yes 100.0 99.5 2.838 2.852 0.015 12 2 no 0.084 0 0
1 16 MET QG 109 no 90.0 63.9 0.840 1.314 0.474 18 0 yes 1.348 4 8
1 17 SER QB 100 yes 85.0 60.4 0.446 0.739 0.292 20 4 no 0.099 0 0
1 18 ARG QB 128 no 100.0 99.8 4.128 4.136 0.008 14 2 no 0.095 0 0
1 18 ARG QD 90 no 70.0 1.2 0.012 1.045 1.032 22 6 yes 1.002 2 30
1 19 PRO QB 126 no 100.0 75.0 8.482 11.307 2.825 16 8 no 0.065 0 0
1 19 PRO QD 18 no 65.0 4.5 0.145 3.185 3.040 46 26 yes 0.989 0 58
1 19 PRO QG 139 no 5.0 99.2 0.082 0.082 0.001 2 0 no 0.083 0 0
1 20 MET QG 121 yes 100.0 99.6 1.189 1.194 0.004 16 0 no 0.084 0 0
1 21 ILE QG 19 yes 90.0 72.8 0.422 0.580 0.158 44 12 no 0.814 0 2
1 22 HIS QB 88 no 60.0 31.9 0.227 0.713 0.485 22 0 no 0.911 0 8
1 23 PHE QB 69 no 100.0 99.9 1.748 1.750 0.002 28 8 no 0.074 0 0
1 24 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASN QD 78 no 90.0 81.9 2.492 3.043 0.551 26 4 yes 1.407 4 12
1 28 GLU QB 30 no 100.0 97.6 14.552 14.906 0.354 36 10 no 0.699 0 4
1 28 GLU QG 29 no 65.0 50.3 3.525 7.002 3.477 36 6 yes 1.581 48 98
1 29 ASP QB 80 yes 75.0 32.7 0.123 0.376 0.253 24 0 no 0.915 0 8
1 30 ARG QG 99 no 100.0 99.0 4.239 4.281 0.042 20 4 no 0.345 0 0
1 31 TYR QB 68 yes 100.0 100.0 1.855 1.855 0.000 28 8 no 0.000 0 0
1 32 TYR QB 48 no 100.0 81.0 6.208 7.666 1.458 32 8 no 0.788 0 10
1 33 ARG QB 115 no 65.0 52.9 1.043 1.972 0.930 18 2 yes 1.093 4 30
1 33 ARG QD 108 no 50.0 9.3 0.004 0.040 0.036 18 0 no 0.512 0 2
1 33 ARG QG 96 no 80.0 94.3 0.894 0.947 0.054 20 2 no 0.369 0 0
1 34 GLU QG 98 no 55.0 13.9 0.007 0.048 0.041 20 4 no 0.345 0 0
1 35 ASN QB 118 no 75.0 63.7 1.809 2.839 1.030 18 4 no 0.317 0 0
1 35 ASN QD 55 no 95.0 98.0 3.499 3.571 0.072 30 0 no 0.813 0 2
1 36 MET QB 82 no 100.0 99.0 0.727 0.735 0.007 24 4 no 0.102 0 0
1 36 MET QG 37 no 95.0 98.5 7.264 7.372 0.108 34 4 no 0.867 0 2
1 38 ARG QB 134 no 45.0 75.1 0.059 0.079 0.020 10 0 no 0.411 0 0
1 38 ARG QD 114 no 55.0 32.9 0.688 2.094 1.406 18 2 yes 1.530 8 26
1 38 ARG QG 87 no 65.0 84.1 0.241 0.287 0.046 22 0 no 0.357 0 0
1 39 TYR QB 93 no 60.0 29.2 1.918 6.560 4.642 22 12 no 0.062 0 0
1 40 PRO QB 113 no 95.0 66.3 3.449 5.200 1.751 18 2 no 0.806 0 2
1 40 PRO QD 52 no 100.0 68.7 3.344 4.867 1.523 32 12 no 0.088 0 0
1 40 PRO QG 83 no 100.0 90.6 6.600 7.288 0.688 24 8 no 0.085 0 0
1 41 ASN QB 112 no 95.0 94.9 10.896 11.476 0.580 18 2 yes 1.749 4 6
1 41 ASN QD 120 no 95.0 61.9 0.358 0.577 0.220 16 0 yes 1.432 2 2
1 42 GLN QB 70 yes 100.0 79.5 0.662 0.832 0.170 28 16 no 0.096 0 0
1 42 GLN QE 27 no 100.0 99.6 6.586 6.611 0.026 38 18 no 0.096 0 0
1 42 GLN QG 58 yes 75.0 28.8 0.182 0.633 0.451 30 8 yes 1.110 4 10
1 43 VAL QG 1 no 95.0 95.0 66.201 69.716 3.515 124 50 yes 1.872 16 38
1 44 TYR QB 107 no 100.0 99.9 1.741 1.743 0.002 18 0 no 0.067 0 0
1 45 TYR QB 125 no 70.0 78.7 0.275 0.349 0.074 16 8 no 0.559 0 2
1 46 ARG QB 104 yes 95.0 91.4 0.253 0.276 0.024 20 12 no 0.367 0 0
1 46 ARG QD 79 no 30.0 74.4 0.025 0.034 0.009 26 8 no 0.128 0 0
1 46 ARG QG 84 no 65.0 67.0 0.269 0.401 0.132 24 10 no 0.784 0 14
1 47 PRO QB 92 no 100.0 99.4 1.035 1.041 0.006 22 8 no 0.079 0 0
1 47 PRO QD 61 yes 100.0 99.3 2.031 2.046 0.015 30 14 no 0.119 0 0
1 47 PRO QG 129 no 100.0 99.6 2.361 2.370 0.009 14 10 no 0.084 0 0
1 48 VAL QG 7 no 95.0 94.8 28.760 30.340 1.581 82 20 yes 1.485 6 26
1 49 ASP QB 124 yes 80.0 35.8 0.162 0.452 0.290 16 6 no 0.195 0 0
1 50 GLN QB 123 no 55.0 62.6 0.057 0.091 0.034 16 6 no 0.670 0 4
1 50 GLN QE 13 no 100.0 84.8 14.864 17.531 2.667 56 40 no 0.098 0 0
1 51 TYR QB 97 yes 100.0 99.7 2.955 2.964 0.010 20 4 no 0.080 0 0
1 53 ASN QB 119 no 100.0 92.1 6.935 7.527 0.593 18 8 no 0.089 0 0
1 53 ASN QD 43 no 100.0 93.9 1.911 2.035 0.125 34 22 no 0.747 0 4
1 54 GLN QB 34 no 100.0 99.1 1.342 1.355 0.013 36 14 no 0.089 0 0
1 54 GLN QE 14 no 100.0 98.5 5.213 5.291 0.078 54 48 no 0.099 0 0
1 54 GLN QG 12 yes 100.0 95.7 7.494 7.834 0.339 56 30 no 0.411 0 0
1 55 ASN QB 33 yes 100.0 98.8 3.702 3.747 0.045 36 14 no 0.095 0 0
1 55 ASN QD 42 no 100.0 99.6 10.154 10.197 0.042 34 18 no 0.089 0 0
1 56 ASN QB 91 no 75.0 66.6 3.002 4.507 1.505 22 8 yes 1.509 12 20
1 56 ASN QD 103 no 45.0 87.4 0.051 0.058 0.007 20 8 no 0.095 0 0
1 58 VAL QG 6 no 100.0 93.7 32.703 34.894 2.191 88 32 no 0.104 0 0
1 60 ASP QB 127 no 100.0 99.8 2.795 2.801 0.006 14 2 no 0.083 0 0
1 61 CYS QB 39 yes 100.0 66.7 0.718 1.076 0.358 34 12 no 0.098 0 0
1 62 VAL QG 4 no 95.0 93.1 45.494 48.873 3.379 90 26 yes 1.712 16 34
1 63 ASN QB 63 no 65.0 50.2 3.605 7.176 3.571 28 2 yes 1.810 20 42
1 63 ASN QD 74 yes 100.0 99.5 4.342 4.365 0.024 26 2 no 0.099 0 0
1 66 ILE QG 32 yes 100.0 57.1 5.628 9.864 4.236 36 14 no 0.080 0 0
1 67 LYS QB 81 yes 85.0 31.3 0.231 0.740 0.509 24 2 no 0.190 0 0
1 67 LYS QG 23 yes 100.0 83.3 4.996 5.998 1.001 40 8 yes 1.370 6 6
1 68 GLN QB 16 no 85.0 62.1 1.516 2.442 0.926 48 20 yes 1.201 2 6
1 68 GLN QE 15 no 100.0 96.4 3.859 4.003 0.144 50 30 no 0.717 0 4
1 68 GLN QG 50 no 90.0 76.4 1.997 2.614 0.617 32 10 no 0.217 0 0
1 69 HIS QB 57 no 100.0 99.0 1.707 1.725 0.018 30 4 no 0.087 0 0
1 71 VAL QG 8 yes 80.0 62.8 14.518 23.126 8.608 78 24 yes 2.273 62 100
1 76 LYS QB 86 yes 100.0 99.8 0.573 0.574 0.001 22 0 no 0.077 0 0
1 76 LYS QG 54 yes 100.0 99.9 7.019 7.027 0.009 30 0 no 0.081 0 0
1 77 GLY QA 131 yes 100.0 97.7 0.225 0.231 0.005 12 0 no 0.082 0 0
1 78 GLU QG 73 yes 80.0 80.7 0.821 1.017 0.197 26 0 no 0.866 0 6
1 79 ASN QB 117 yes 100.0 99.2 1.931 1.947 0.016 18 4 no 0.094 0 0
1 79 ASN QD 77 no 100.0 96.1 0.864 0.899 0.035 26 4 no 0.107 0 0
1 80 PHE QB 24 no 100.0 90.8 3.906 4.304 0.398 40 14 yes 1.390 4 4
1 82 GLU QB 95 no 30.0 39.4 0.515 1.308 0.793 20 2 no 0.451 0 0
1 82 GLU QG 51 no 85.0 74.7 0.823 1.102 0.279 32 12 no 0.935 0 4
1 84 ASP QB 26 no 90.0 82.3 3.253 3.952 0.699 38 10 yes 1.353 4 4
1 85 VAL QG 9 yes 80.0 72.1 41.589 57.706 16.117 78 30 yes 2.650 58 122
1 86 LYS QG 67 no 90.0 86.8 5.668 6.526 0.859 28 8 yes 1.799 4 10
1 87 MET QB 56 no 100.0 92.9 2.978 3.206 0.228 30 4 no 0.088 0 0
1 87 MET QG 22 no 95.0 77.4 6.231 8.049 1.818 40 6 yes 1.450 16 28
1 88 MET QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 MET QG 25 no 60.0 17.5 0.561 3.214 2.653 40 16 yes 1.115 10 30
1 89 GLU QB 101 no 75.0 25.3 0.217 0.857 0.641 20 6 no 0.072 0 0
1 89 GLU QG 66 yes 95.0 72.2 0.376 0.521 0.145 28 6 no 0.511 0 2
1 90 ARG QB 36 no 90.0 96.7 3.788 3.917 0.129 34 2 no 0.711 0 2
1 90 ARG QD 72 no 90.0 76.1 0.068 0.089 0.021 26 0 no 0.405 0 0
1 90 ARG QG 28 no 40.0 30.9 0.110 0.355 0.245 36 4 yes 1.440 2 4
1 91 VAL QG 3 no 60.0 35.0 8.207 23.476 15.269 96 36 yes 2.267 158 322
1 92 VAL QG 2 no 60.0 42.9 14.816 34.559 19.744 120 42 yes 2.479 148 220
1 93 GLU QB 122 no 50.0 83.8 0.066 0.078 0.013 16 6 no 0.365 0 0
1 94 GLN QB 102 no 95.0 84.4 1.644 1.949 0.305 20 8 yes 1.017 2 4
1 94 GLN QE 38 no 95.0 93.7 4.532 4.838 0.306 34 12 yes 1.403 2 4
1 94 GLN QG 65 no 20.0 10.6 0.123 1.158 1.035 28 6 no 0.365 0 0
1 95 MET QB 49 no 100.0 98.9 3.931 3.974 0.043 32 10 no 0.109 0 0
1 95 MET QG 21 yes 95.0 96.8 2.625 2.711 0.086 42 20 no 0.087 0 0
1 96 CYS QB 53 no 95.0 85.7 1.954 2.279 0.325 32 18 no 0.073 0 0
1 97 VAL QG 10 yes 100.0 99.3 16.153 16.271 0.118 74 38 no 0.295 0 0
1 99 GLN QB 60 no 100.0 95.5 4.483 4.694 0.211 30 10 no 0.099 0 0
1 99 GLN QE 20 no 100.0 85.6 1.693 1.979 0.286 42 16 no 0.102 0 0
1 99 GLN QG 47 no 100.0 99.7 12.989 13.031 0.043 32 4 no 0.114 0 0
1 100 TYR QB 71 yes 80.0 54.4 0.616 1.134 0.518 28 18 no 0.053 0 0
1 101 GLN QB 59 no 100.0 99.7 2.850 2.859 0.008 30 10 no 0.091 0 0
1 101 GLN QE 44 no 100.0 99.4 4.873 4.905 0.032 34 28 no 0.098 0 0
1 101 GLN QG 40 no 90.0 88.4 8.455 9.565 1.110 34 16 yes 1.773 4 6
1 102 LYS QB 106 yes 80.0 73.4 1.193 1.625 0.432 18 0 no 0.997 0 8
1 102 LYS QG 45 no 55.0 41.0 0.284 0.693 0.409 32 0 yes 1.096 4 8
1 103 GLU QB 94 no 80.0 15.6 0.016 0.105 0.088 20 0 no 0.360 0 0
1 105 GLN QB 76 no 90.0 54.8 0.121 0.221 0.100 26 4 no 0.647 0 2
1 105 GLN QE 46 no 100.0 99.7 7.080 7.104 0.024 32 4 no 0.108 0 0
1 105 GLN QG 105 no 95.0 94.5 4.082 4.321 0.239 18 0 yes 1.031 2 6
1 108 TYR QB 111 yes 100.0 99.0 1.784 1.801 0.018 18 2 no 0.105 0 0
1 110 GLY QA 130 no 80.0 88.8 0.092 0.104 0.012 12 0 no 0.293 0 0
1 111 ARG QB 75 no 85.0 52.7 8.026 15.229 7.203 26 4 yes 3.269 28 42
1 112 ARG QB 116 no 80.0 94.3 0.311 0.330 0.019 18 4 no 0.160 0 0
1 112 ARG QG 133 no 70.0 63.8 4.423 6.929 2.506 12 6 yes 1.639 36 66
1 113 SER QB 135 no 20.0 100.0 0.005 0.005 0.000 4 0 no 0.000 0 0
stop_
save_
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