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 |
|
|
583345 |
2mw1   |
25294 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mw1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 134
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 29.1
_Stereo_assign_list.Deassign_count 36
_Stereo_assign_list.Deassign_percentage 26.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 89.004
_Stereo_assign_list.Total_e_high_states 303.878
_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 6 ASP QB 106 yes 75.0 81.7 0.548 0.670 0.123 6 1 yes 1.123 1 2
1 7 PRO QB 132 no 100.0 99.6 0.302 0.303 0.001 2 0 no 0.076 0 0
1 8 ASP QB 124 no 60.0 49.7 0.058 0.117 0.059 4 1 no 0.613 0 2
1 9 GLY QA 126 no 20.0 63.7 0.142 0.223 0.081 4 2 no 0.253 0 0
1 10 LEU QB 128 no 100.0 61.3 0.011 0.017 0.007 3 0 no 0.099 0 0
1 10 LEU QD 74 no 100.0 99.1 10.223 10.320 0.097 9 2 no 0.613 0 2
1 12 ASP QB 60 no 85.0 37.7 0.621 1.646 1.025 10 3 yes 1.197 3 8
1 13 PRO QB 131 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.072 0 0
1 13 PRO QD 107 yes 100.0 89.5 0.680 0.759 0.080 6 3 no 0.000 0 0
1 13 PRO QG 134 no 100.0 100.0 0.051 0.051 0.000 1 0 no 0.573 0 1
1 14 MET QB 69 yes 100.0 99.4 1.392 1.401 0.009 9 1 no 0.119 0 0
1 14 MET QG 33 no 100.0 99.4 0.813 0.818 0.005 13 0 no 0.108 0 0
1 15 LYS QB 54 no 70.0 59.5 0.367 0.617 0.250 10 1 yes 1.199 3 18
1 16 TRP QB 14 no 100.0 100.0 1.690 1.690 0.000 19 4 no 0.040 0 0
1 17 SER QB 24 no 50.0 42.7 0.911 2.133 1.222 15 3 yes 1.671 14 25
1 18 LYS QG 111 no 25.0 42.7 0.168 0.394 0.226 5 0 yes 1.280 5 5
1 19 VAL QG 10 no 100.0 99.9 11.972 11.979 0.008 23 9 no 0.108 0 0
1 20 PRO QB 16 yes 100.0 21.9 1.410 6.438 5.028 18 5 yes 1.659 4 15
1 20 PRO QD 8 no 100.0 89.3 6.546 7.329 0.783 24 8 no 0.831 0 4
1 22 GLY QA 129 yes 100.0 57.4 0.992 1.730 0.738 3 2 no 0.000 0 0
1 23 LEU QB 41 yes 100.0 99.3 0.993 1.000 0.007 12 5 no 0.000 0 0
1 23 LEU QD 28 yes 100.0 98.4 10.800 10.972 0.172 15 7 no 0.123 0 0
1 24 LYS QB 123 no 70.0 91.1 0.578 0.635 0.056 4 1 no 0.704 0 2
1 25 ASN QB 90 yes 90.0 75.1 0.727 0.968 0.241 8 3 no 0.704 0 2
1 25 ASN QD 125 yes 100.0 99.5 0.185 0.186 0.001 4 2 no 0.079 0 0
1 26 GLY QA 49 yes 100.0 21.8 1.450 6.643 5.193 11 5 no 0.077 0 0
1 27 GLU QB 113 no 100.0 99.9 1.062 1.063 0.001 5 1 no 0.068 0 0
1 27 GLU QG 73 no 95.0 26.1 0.643 2.463 1.821 9 2 no 0.098 0 0
1 28 LEU QB 22 no 100.0 99.9 1.746 1.747 0.001 15 1 no 0.070 0 0
1 28 LEU QD 4 no 55.0 27.7 7.628 27.542 19.915 29 10 yes 2.621 130 162
1 29 LYS QB 112 yes 75.0 50.4 0.775 1.538 0.763 5 1 no 0.489 0 0
1 29 LYS QG 105 no 85.0 40.1 0.063 0.157 0.094 6 1 no 0.305 0 0
1 30 VAL QG 2 no 85.0 94.3 24.536 26.030 1.494 31 12 yes 1.920 5 11
1 31 GLU QB 57 yes 100.0 99.5 1.135 1.140 0.005 10 2 no 0.084 0 0
1 31 GLU QG 47 no 100.0 95.5 3.208 3.359 0.151 11 3 no 0.084 0 0
1 33 GLU QB 89 yes 90.0 90.2 1.109 1.229 0.120 8 3 no 0.721 0 4
1 33 GLU QG 84 no 25.0 44.3 0.015 0.033 0.018 8 1 no 0.217 0 0
1 34 GLY QA 12 no 90.0 74.0 0.699 0.944 0.246 20 9 no 0.542 0 1
1 35 GLY QA 61 no 100.0 35.0 0.238 0.679 0.441 10 4 no 0.073 0 0
1 37 SER QB 21 no 60.0 81.5 1.001 1.229 0.228 16 6 no 0.831 0 13
1 38 LEU QB 87 no 80.0 70.8 0.012 0.017 0.005 8 2 no 0.252 0 0
1 38 LEU QD 35 yes 100.0 97.6 7.505 7.691 0.186 13 6 no 0.997 0 6
1 39 PHE QB 20 no 100.0 81.5 3.795 4.657 0.863 17 6 no 0.072 0 0
1 41 CYS QB 18 yes 85.0 84.5 1.519 1.797 0.278 17 3 no 0.929 0 8
1 42 LYS QB 31 yes 95.0 59.8 0.323 0.540 0.217 14 3 no 0.578 0 1
1 43 ASN QB 88 no 60.0 18.0 0.284 1.574 1.291 8 3 yes 1.585 10 19
1 43 ASN QD 38 no 55.0 7.8 0.020 0.256 0.236 12 2 yes 1.344 1 6
1 44 TYR QB 53 no 100.0 99.6 1.391 1.396 0.005 10 1 no 0.090 0 0
1 45 LYS QB 116 no 70.0 38.8 0.539 1.390 0.851 5 2 yes 1.686 14 18
1 45 LYS QG 65 yes 80.0 69.6 1.152 1.655 0.503 9 0 yes 1.604 4 4
1 46 SER QB 122 no 70.0 61.7 0.850 1.378 0.528 4 1 no 0.833 0 6
1 47 PHE QB 64 no 90.0 99.8 0.048 0.048 0.000 9 0 no 0.045 0 0
1 48 TRP QB 72 no 95.0 94.8 1.680 1.771 0.091 9 2 no 0.000 0 0
1 49 ILE QG 19 no 95.0 93.7 6.049 6.454 0.405 17 4 yes 1.418 3 5
1 50 SER QB 103 no 95.0 86.8 0.011 0.013 0.002 6 0 no 0.213 0 0
1 51 SER QB 127 no 85.0 34.3 0.003 0.009 0.006 3 0 no 0.375 0 0
1 52 VAL QG 7 no 65.0 22.0 1.992 9.061 7.069 24 6 yes 2.390 29 40
1 53 LYS QE 83 yes 75.0 93.9 0.505 0.538 0.033 8 1 no 0.412 0 0
1 54 GLU QB 52 no 90.0 80.5 2.352 2.921 0.569 10 1 yes 1.408 3 8
1 55 GLU QB 80 no 85.0 73.3 0.257 0.350 0.094 8 0 no 0.777 0 3
1 55 GLU QG 120 no 70.0 73.2 0.941 1.285 0.344 4 0 yes 1.343 10 25
1 56 GLY QA 82 no 100.0 98.5 2.299 2.334 0.035 8 1 no 0.400 0 0
1 57 LYS QB 119 yes 100.0 99.2 0.506 0.510 0.004 4 0 no 0.074 0 0
1 58 PHE QB 118 no 100.0 100.0 0.073 0.073 0.000 4 0 no 0.355 0 0
1 59 LYS QB 98 no 70.0 53.6 0.360 0.673 0.313 7 2 no 0.379 0 0
1 59 LYS QD 115 no 100.0 28.3 0.002 0.009 0.006 5 2 no 0.091 0 0
1 59 LYS QE 91 no 65.0 70.6 0.535 0.758 0.223 8 4 yes 0.995 0 21
1 59 LYS QG 130 no 75.0 78.6 0.116 0.147 0.032 2 0 no 0.556 0 1
1 60 GLU QB 114 no 85.0 83.7 1.138 1.359 0.221 5 2 yes 1.231 3 3
1 60 GLU QG 97 no 95.0 95.6 0.336 0.351 0.015 7 2 no 0.270 0 0
1 61 ASN QB 37 no 95.0 88.5 0.453 0.512 0.059 12 2 no 0.769 0 2
1 61 ASN QD 23 yes 100.0 99.5 0.697 0.700 0.003 15 3 no 0.094 0 0
1 63 SER QB 94 no 55.0 81.5 0.081 0.100 0.018 7 0 no 0.439 0 0
1 64 TYR QB 68 yes 75.0 46.0 0.449 0.975 0.526 9 1 yes 1.581 4 8
1 65 LYS QB 102 no 95.0 98.6 0.195 0.197 0.003 6 0 no 0.076 0 0
1 65 LYS QG 104 no 60.0 1.1 0.013 1.115 1.103 6 1 yes 1.410 6 10
1 66 GLU QG 43 no 50.0 37.5 0.673 1.796 1.122 11 1 yes 1.371 1 14
1 67 PHE QB 34 no 100.0 92.8 1.320 1.422 0.102 13 2 no 0.068 0 0
1 68 ASP QB 77 no 25.0 55.8 0.332 0.594 0.263 9 3 no 0.689 0 2
1 69 GLY QA 79 no 45.0 96.1 0.031 0.032 0.001 8 0 no 0.074 0 0
1 70 GLY QA 101 yes 100.0 99.8 0.383 0.384 0.001 6 0 no 0.089 0 0
1 71 TRP QB 46 no 100.0 99.5 1.003 1.008 0.005 11 2 no 0.309 0 0
1 72 TYR QB 110 no 100.0 99.8 0.688 0.689 0.001 5 0 no 0.079 0 0
1 73 LEU QB 40 no 100.0 97.3 2.694 2.769 0.075 12 3 no 0.689 0 2
1 73 LEU QD 26 no 70.0 49.9 3.891 7.792 3.901 15 5 yes 3.174 24 48
1 74 VAL QG 81 no 100.0 99.9 1.721 1.722 0.001 8 1 no 0.078 0 0
1 75 LYS QB 63 no 100.0 99.2 0.411 0.414 0.003 9 0 no 0.079 0 0
1 76 ILE QG 29 yes 100.0 100.0 2.326 2.327 0.001 14 0 no 0.065 0 0
1 77 GLU QB 93 yes 100.0 99.2 0.748 0.754 0.006 7 0 no 0.092 0 0
1 77 GLU QG 78 no 85.0 63.1 0.413 0.655 0.242 8 0 yes 1.308 2 5
1 79 ASN QB 48 no 100.0 97.5 1.393 1.429 0.036 11 5 no 0.510 0 1
1 79 ASN QD 15 yes 95.0 95.0 3.017 3.176 0.158 18 4 yes 1.395 1 4
1 80 GLU QB 96 yes 100.0 99.6 0.169 0.170 0.001 7 1 no 0.096 0 0
1 80 GLU QG 30 no 100.0 99.5 0.720 0.723 0.003 14 3 no 0.123 0 0
1 81 LEU QB 11 yes 100.0 99.1 0.780 0.787 0.007 20 8 no 0.109 0 0
1 81 LEU QD 3 no 65.0 41.7 4.760 11.423 6.663 29 8 yes 2.252 75 169
1 82 LYS QG 95 no 30.0 57.8 0.092 0.159 0.067 7 1 no 0.997 0 6
1 83 VAL QG 9 no 65.0 41.0 3.478 8.479 5.001 23 3 yes 2.516 23 54
1 84 ILE QG 36 no 95.0 90.9 0.175 0.193 0.018 12 0 no 0.341 0 0
1 86 ASN QB 76 no 90.0 81.3 0.135 0.166 0.031 9 3 no 0.385 0 0
1 86 ASN QD 39 yes 90.0 64.7 0.156 0.241 0.085 12 3 yes 1.080 1 2
1 87 ARG QB 86 yes 100.0 95.8 0.117 0.122 0.005 8 2 no 0.090 0 0
1 87 ARG QD 85 yes 100.0 87.6 0.837 0.955 0.118 8 2 no 0.089 0 0
1 87 ARG QG 62 yes 100.0 99.6 3.425 3.438 0.013 9 0 no 0.107 0 0
1 88 ASN QB 17 no 100.0 95.5 0.084 0.088 0.004 17 3 no 0.565 0 1
1 88 ASN QD 5 yes 100.0 98.9 1.729 1.749 0.019 27 2 no 0.558 0 1
1 89 GLU QB 109 no 90.0 99.8 0.131 0.131 0.000 5 0 no 0.073 0 0
1 89 GLU QG 92 no 20.0 90.8 0.011 0.013 0.001 7 0 no 0.088 0 0
1 91 ASN QB 56 no 100.0 78.1 0.919 1.176 0.257 10 2 no 0.107 0 0
1 91 ASN QD 71 yes 100.0 98.1 0.434 0.442 0.008 9 2 no 0.102 0 0
1 93 SER QB 51 no 95.0 97.6 0.506 0.518 0.012 10 0 no 0.100 0 0
1 94 ARG QG 45 yes 75.0 64.9 0.435 0.670 0.235 11 2 yes 1.494 1 1
1 95 SER QB 42 yes 80.0 64.2 3.137 4.884 1.747 11 1 yes 1.871 8 16
1 96 PHE QB 121 yes 90.0 67.5 2.343 3.470 1.127 4 1 no 0.086 0 0
1 98 VAL QG 13 no 50.0 36.7 1.651 4.494 2.843 19 4 yes 1.789 16 34
1 99 CYS QB 59 no 65.0 59.1 0.352 0.595 0.243 10 3 yes 1.029 1 7
1 100 VAL QG 1 no 100.0 99.6 19.489 19.571 0.083 32 8 no 0.266 0 0
1 101 GLU QB 50 no 85.0 84.4 1.100 1.303 0.203 10 0 no 0.913 0 5
1 103 GLY QA 108 no 65.0 100.0 0.018 0.018 0.000 5 0 no 0.007 0 0
1 104 ASN QB 58 no 70.0 38.9 0.104 0.268 0.164 10 3 no 0.482 0 0
1 104 ASN QD 75 yes 100.0 98.6 0.537 0.545 0.008 9 3 no 0.191 0 0
1 107 ASP QB 44 no 85.0 98.8 0.224 0.227 0.003 11 2 no 0.086 0 0
1 108 GLU QG 67 no 60.0 78.7 0.555 0.705 0.150 9 1 yes 1.286 5 10
1 109 PHE QB 70 no 55.0 99.3 0.058 0.059 0.000 9 2 no 0.039 0 0
1 110 LYS QG 100 no 60.0 61.2 0.645 1.053 0.408 6 0 yes 1.702 11 16
1 111 PHE QB 66 no 60.0 16.7 0.093 0.556 0.463 9 1 no 0.092 0 0
1 112 VAL QG 27 no 55.0 34.0 2.957 8.684 5.728 15 6 yes 2.318 39 94
1 113 GLN QB 25 no 80.0 81.9 1.017 1.242 0.225 15 4 yes 1.128 1 5
1 113 GLN QE 6 yes 100.0 97.6 1.890 1.936 0.046 27 11 no 0.200 0 0
1 113 GLN QG 55 no 75.0 18.3 0.024 0.129 0.105 10 2 yes 1.261 1 2
1 114 ASP QB 32 yes 90.0 97.2 2.261 2.326 0.065 13 0 no 0.712 0 2
1 117 LYS QB 99 no 95.0 97.8 0.235 0.240 0.005 6 0 no 0.106 0 0
1 118 GLN QB 117 no 70.0 53.5 0.083 0.155 0.072 4 0 no 0.585 0 3
1 118 GLN QE 133 no 5.0 46.9 0.000 0.001 0.000 1 0 no 0.086 0 0
stop_
save_
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