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 |
|
|
613990 |
5iir   |
30028 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5iir
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 120
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 15.8
_Stereo_assign_list.Deassign_count 100
_Stereo_assign_list.Deassign_percentage 83.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 334.832
_Stereo_assign_list.Total_e_high_states 446.991
_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 SER QB 104 no 95.0 51.1 1.152 2.255 1.103 2 2 yes 1.308 5 10
1 3 MET QB 65 no 95.0 86.6 0.608 0.703 0.095 5 0 no 0.625 0 4
1 4 LYS QB 120 no 40.0 29.6 0.008 0.026 0.018 1 1 no 0.417 0 0
1 4 LYS QD 103 no 55.0 21.9 0.108 0.492 0.384 2 2 yes 0.829 0 11
1 4 LYS QE 119 no 50.0 22.6 0.107 0.473 0.366 1 1 yes 1.054 7 20
1 5 GLN QB 86 no 60.0 21.5 0.070 0.327 0.257 4 2 yes 0.925 0 20
1 5 GLN QG 74 no 40.0 15.6 0.067 0.429 0.362 5 2 yes 0.762 0 17
1 6 LEU QB 16 yes 100.0 61.5 0.899 1.463 0.564 9 1 yes 0.964 0 11
1 6 LEU QD 48 no 30.0 8.3 0.161 1.937 1.777 6 1 yes 1.062 6 57
1 7 GLU QB 100 no 80.0 40.2 0.048 0.118 0.071 2 1 no 0.607 0 2
1 7 GLU QG 82 no 55.0 11.8 0.138 1.171 1.033 4 1 yes 1.156 13 23
1 8 ASP QB 64 yes 95.0 62.2 0.235 0.378 0.143 5 0 no 0.646 0 1
1 9 LYS QB 90 no 55.0 23.7 0.017 0.072 0.055 3 0 no 0.534 0 1
1 9 LYS QD 112 no 50.0 53.0 0.102 0.192 0.090 1 0 yes 1.214 1 1
1 9 LYS QG 111 no 35.0 8.6 0.028 0.329 0.301 1 0 yes 1.029 1 7
1 10 VAL QG 20 no 65.0 2.1 0.120 5.852 5.732 9 3 yes 2.134 56 138
1 11 GLU QB 30 no 45.0 3.6 0.026 0.719 0.693 8 2 yes 0.865 0 25
1 11 GLU QG 36 no 50.0 8.8 0.086 0.968 0.882 7 2 yes 1.318 5 30
1 12 GLU QB 14 yes 80.0 28.0 1.014 3.622 2.608 10 3 yes 2.293 19 35
1 12 GLU QG 58 no 30.0 6.2 0.043 0.700 0.656 6 3 yes 0.846 0 38
1 13 LEU QB 32 no 100.0 75.9 4.968 6.547 1.579 8 4 no 0.626 0 4
1 13 LEU QD 41 no 95.0 76.2 6.241 8.192 1.951 7 3 yes 2.223 1 54
1 14 LEU QB 44 no 100.0 54.1 3.165 5.855 2.689 7 4 yes 1.587 20 31
1 14 LEU QD 57 no 65.0 7.5 0.104 1.390 1.285 6 3 yes 1.021 7 64
1 15 SER QB 118 no 45.0 8.1 0.207 2.562 2.356 1 1 yes 1.935 5 10
1 16 LYS QB 10 no 35.0 1.8 0.093 5.232 5.139 11 5 yes 2.837 16 146
1 16 LYS QD 61 no 55.0 1.4 0.483 35.139 34.655 6 5 yes 5.759 84 91
1 16 LYS QE 24 no 65.0 17.1 1.207 7.049 5.841 9 9 yes 3.227 77 111
1 16 LYS QG 6 no 70.0 16.4 1.205 7.346 6.142 12 8 yes 3.519 43 107
1 17 ASN QB 2 no 100.0 31.3 4.168 13.303 9.135 13 7 yes 1.812 36 91
1 17 ASN QD 77 no 55.0 2.5 0.874 34.932 34.058 5 5 yes 4.255 60 66
1 18 TYR QB 29 no 100.0 77.0 2.400 3.119 0.718 8 2 no 0.421 0 0
1 18 TYR QD 110 no 55.0 9.2 0.032 0.349 0.317 1 0 yes 1.079 1 11
1 19 HIS QB 46 yes 75.0 35.5 0.638 1.797 1.159 6 0 yes 1.611 4 32
1 20 LEU QB 85 no 85.0 20.6 0.231 1.123 0.891 4 2 yes 1.159 8 39
1 20 LEU QD 40 yes 75.0 22.9 0.382 1.663 1.281 7 3 yes 1.027 3 36
1 21 GLU QB 18 no 40.0 42.8 0.356 0.831 0.475 9 2 no 0.607 0 7
1 21 GLU QG 73 no 50.0 33.1 0.951 2.875 1.924 5 2 yes 1.737 17 20
1 22 ASN QB 26 no 100.0 58.5 1.084 1.851 0.767 8 0 yes 0.684 0 40
1 23 GLU QB 99 yes 75.0 30.6 0.119 0.390 0.271 2 1 yes 0.986 0 20
1 23 GLU QG 70 yes 85.0 16.4 1.540 9.419 7.879 5 1 yes 3.398 14 34
1 24 VAL QG 35 no 75.0 79.3 5.724 7.218 1.493 7 2 yes 1.241 2 34
1 26 ARG QB 80 no 45.0 50.6 2.003 3.960 1.957 4 0 yes 3.058 12 21
1 26 ARG QD 117 no 65.0 41.7 0.257 0.617 0.360 1 1 no 0.909 0 8
1 26 ARG QG 92 no 65.0 30.0 0.284 0.946 0.662 3 1 no 0.909 0 19
1 27 LEU QB 4 no 100.0 38.4 1.176 3.059 1.883 12 5 yes 1.730 28 79
1 27 LEU QD 56 no 100.0 54.2 1.499 2.769 1.270 6 3 yes 0.969 0 41
1 28 LYS QB 59 yes 80.0 54.5 4.504 8.269 3.766 6 4 yes 1.933 10 31
1 28 LYS QD 109 no 55.0 56.2 0.617 1.097 0.480 1 0 yes 1.751 2 9
1 28 LYS QE 94 no 75.0 33.3 0.081 0.242 0.161 3 3 yes 1.554 2 5
1 28 LYS QG 69 no 70.0 11.0 0.186 1.700 1.513 5 1 yes 1.261 16 26
1 29 LYS QB 22 no 65.0 42.0 0.316 0.752 0.436 9 6 yes 0.915 0 52
1 29 LYS QD 43 yes 80.0 10.5 0.980 9.305 8.325 7 4 yes 2.576 22 60
1 29 LYS QE 88 no 70.0 26.8 0.335 1.247 0.912 4 3 yes 1.399 7 42
1 29 LYS QG 12 no 35.0 4.1 0.164 3.985 3.822 11 8 yes 3.190 12 75
1 30 LEU QB 8 no 90.0 24.9 0.367 1.476 1.109 11 3 yes 1.661 4 21
1 30 LEU QD 51 no 80.0 47.7 2.917 6.114 3.197 6 2 yes 1.972 15 25
1 31 VAL QG 39 no 90.0 16.2 0.495 3.059 2.564 7 3 yes 1.661 24 43
1 32 GLY QA 68 yes 80.0 32.8 0.725 2.215 1.489 5 1 yes 1.507 6 9
1 33 GLU QB 96 no 70.0 23.9 0.135 0.567 0.432 2 0 yes 0.844 0 11
2 2 SER QB 102 no 95.0 51.1 1.152 2.255 1.103 2 2 yes 1.836 10 18
2 3 MET QB 63 no 95.0 86.6 0.608 0.702 0.094 5 0 no 0.627 0 4
2 4 LYS QB 116 no 40.0 31.7 0.008 0.026 0.018 1 1 no 0.421 0 0
2 4 LYS QD 101 no 55.0 21.7 0.106 0.490 0.384 2 2 yes 0.831 0 11
2 4 LYS QE 115 no 50.0 22.3 0.105 0.471 0.366 1 1 yes 1.053 7 20
2 5 GLN QB 84 no 60.0 21.7 0.071 0.327 0.256 4 2 yes 0.924 0 20
2 5 GLN QG 72 no 40.0 16.0 0.069 0.430 0.361 5 2 yes 0.763 0 17
2 6 LEU QB 15 yes 100.0 61.3 0.898 1.464 0.566 9 1 yes 0.970 0 11
2 6 LEU QD 47 no 60.0 7.1 0.136 1.924 1.788 6 1 yes 1.066 6 53
2 7 GLU QB 98 no 80.0 40.2 0.048 0.118 0.071 2 1 no 0.608 0 2
2 7 GLU QG 81 no 55.0 11.8 0.138 1.170 1.032 4 1 yes 1.159 13 23
2 8 ASP QB 62 yes 95.0 62.0 0.235 0.380 0.144 5 0 no 0.654 0 1
2 9 LYS QB 89 no 55.0 23.1 0.017 0.072 0.055 3 0 no 0.529 0 1
2 9 LYS QD 108 no 50.0 52.6 0.100 0.191 0.090 1 0 yes 1.215 1 1
2 9 LYS QG 107 no 35.0 8.3 0.027 0.328 0.300 1 0 yes 1.027 1 7
2 10 VAL QG 19 no 65.0 2.0 0.120 5.851 5.731 9 3 yes 1.768 36 136
2 11 GLU QB 28 no 45.0 3.5 0.025 0.720 0.695 8 2 yes 0.867 0 24
2 11 GLU QG 34 no 50.0 8.7 0.084 0.965 0.881 7 2 yes 1.315 5 31
2 12 GLU QB 13 yes 80.0 28.0 1.013 3.621 2.608 10 3 yes 2.294 19 35
2 12 GLU QG 55 no 30.0 5.7 0.040 0.698 0.659 6 3 yes 0.849 0 38
2 13 LEU QB 31 no 100.0 75.9 4.970 6.550 1.580 8 4 no 0.626 0 4
2 13 LEU QD 38 no 95.0 76.2 6.237 8.183 1.946 7 3 yes 2.224 1 57
2 14 LEU QB 42 no 100.0 54.0 3.166 5.858 2.692 7 4 yes 1.587 20 32
2 14 LEU QD 54 no 65.0 7.5 0.104 1.389 1.284 6 3 yes 1.022 7 64
2 15 SER QB 114 no 45.0 8.1 0.209 2.564 2.355 1 1 yes 1.943 5 10
2 16 LYS QB 9 no 35.0 1.7 0.088 5.228 5.141 11 5 yes 2.837 16 146
2 16 LYS QD 60 no 55.0 1.4 0.477 35.134 34.656 6 5 yes 5.758 84 91
2 16 LYS QE 23 no 60.0 17.1 1.207 7.046 5.839 9 9 yes 3.223 76 111
2 16 LYS QG 5 no 70.0 16.4 1.203 7.349 6.146 12 8 yes 3.528 43 107
2 17 ASN QB 1 no 100.0 31.4 4.172 13.305 9.134 13 7 yes 2.614 54 101
2 17 ASN QD 76 no 55.0 2.5 0.867 34.926 34.058 5 5 yes 4.254 60 66
2 18 TYR QB 27 no 100.0 77.0 2.398 3.114 0.716 8 2 no 0.410 0 0
2 18 TYR QD 106 no 55.0 8.5 0.029 0.348 0.318 1 0 yes 1.073 1 11
2 19 HIS QB 45 yes 75.0 35.4 0.634 1.794 1.160 6 0 yes 1.606 4 32
2 20 LEU QB 83 no 85.0 20.6 0.231 1.122 0.891 4 2 yes 1.160 8 39
2 20 LEU QD 37 yes 75.0 22.9 0.381 1.662 1.281 7 3 yes 1.028 3 36
2 21 GLU QB 17 no 40.0 42.7 0.354 0.830 0.475 9 2 no 0.605 0 7
2 21 GLU QG 71 no 50.0 33.0 0.949 2.873 1.924 5 2 yes 1.735 17 20
2 22 ASN QB 25 no 100.0 58.6 1.082 1.848 0.766 8 0 yes 0.683 0 40
2 23 GLU QB 97 yes 75.0 30.7 0.120 0.391 0.271 2 1 yes 0.986 0 20
2 23 GLU QG 67 yes 85.0 16.4 1.539 9.410 7.871 5 1 yes 3.401 14 35
2 24 VAL QG 33 no 75.0 79.3 5.728 7.221 1.494 7 2 yes 1.245 2 34
2 26 ARG QB 79 no 45.0 50.6 2.002 3.956 1.955 4 0 yes 3.056 12 21
2 26 ARG QD 113 no 65.0 41.7 0.257 0.617 0.360 1 1 no 0.911 0 8
2 26 ARG QG 91 no 65.0 29.9 0.283 0.946 0.663 3 1 no 0.911 0 19
2 27 LEU QB 3 no 100.0 38.6 1.179 3.059 1.880 12 5 yes 1.149 8 50
2 27 LEU QD 53 no 100.0 54.3 1.502 2.767 1.265 6 3 yes 0.970 0 41
2 28 LYS QB 75 no 55.0 23.1 0.230 0.996 0.766 5 3 yes 1.454 9 15
2 28 LYS QD 105 no 55.0 56.4 0.619 1.097 0.479 1 0 yes 1.751 2 9
2 28 LYS QE 93 no 70.0 34.0 0.077 0.227 0.150 3 3 yes 1.556 2 6
2 28 LYS QG 66 no 70.0 10.9 0.186 1.701 1.515 5 1 yes 1.264 16 26
2 29 LYS QB 21 no 65.0 41.9 0.315 0.750 0.436 9 6 yes 0.865 0 47
2 29 LYS QD 52 no 35.0 4.9 0.054 1.105 1.052 6 3 yes 1.167 9 41
2 29 LYS QE 87 yes 75.0 39.4 0.516 1.308 0.792 4 3 yes 1.268 2 46
2 29 LYS QG 11 no 35.0 4.0 0.158 3.977 3.820 11 8 yes 3.189 12 70
2 30 LEU QB 7 no 90.0 25.2 0.372 1.478 1.106 11 3 yes 1.649 4 21
2 30 LEU QD 50 no 80.0 47.8 2.920 6.115 3.195 6 2 yes 1.971 15 25
2 31 VAL QG 49 no 90.0 46.7 1.385 2.963 1.578 6 2 yes 1.672 19 24
2 32 GLY QA 78 yes 85.0 46.7 0.572 1.226 0.654 4 0 yes 1.507 6 9
2 33 GLU QB 95 no 70.0 24.0 0.136 0.568 0.432 2 0 yes 0.851 0 11
stop_
save_
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