NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
631883 |
6ehz   |
34176 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ehz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 26.0
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 30.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 56.118
_Stereo_assign_list.Total_e_high_states 306.942
_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 PRO QB 62 no 50.0 37.9 0.037 0.096 0.060 10 6 no 0.557 0 2
1 2 PRO QD 89 no 65.0 33.5 0.026 0.077 0.051 6 6 no 0.149 0 0
1 2 PRO QG 102 no 90.0 64.9 0.059 0.090 0.032 5 5 no 0.362 0 0
1 3 VAL QG 118 no 80.0 62.6 0.022 0.035 0.013 2 0 no 0.466 0 0
1 4 SER QB 106 no 40.0 6.9 0.012 0.181 0.168 4 1 no 0.933 0 5
1 5 LEU QB 91 no 85.0 75.1 0.220 0.293 0.073 5 1 no 0.253 0 0
1 5 LEU QD 110 no 80.0 58.6 0.525 0.897 0.371 3 1 yes 1.164 3 9
1 6 SER QB 117 no 70.0 55.4 0.054 0.098 0.044 2 0 no 0.412 0 0
1 7 TYR QB 57 no 60.0 38.7 0.612 1.581 0.970 10 2 yes 2.362 5 10
1 8 ARG QB 96 no 50.0 17.6 0.334 1.903 1.569 5 2 yes 1.183 3 21
1 8 ARG QD 116 no 75.0 23.4 0.064 0.272 0.208 3 3 no 0.386 0 0
1 8 ARG QG 108 no 40.0 29.5 0.007 0.024 0.017 4 2 no 0.199 0 0
1 9 CYS QB 66 no 100.0 92.1 0.297 0.323 0.025 9 4 no 0.244 0 0
1 10 PRO QB 42 no 95.0 65.0 0.130 0.200 0.070 13 7 no 0.149 0 0
1 10 PRO QD 26 no 90.0 90.5 4.780 5.282 0.502 16 12 yes 1.128 3 8
1 10 PRO QG 64 no 100.0 93.5 0.574 0.614 0.040 10 9 no 0.362 0 0
1 11 CYS QB 63 no 35.0 18.6 0.011 0.058 0.048 10 7 no 0.363 0 0
1 12 ARG QB 85 no 95.0 95.3 2.191 2.299 0.108 6 2 no 0.807 0 1
1 12 ARG QD 100 no 50.0 8.0 0.015 0.190 0.175 5 4 no 0.940 0 4
1 12 ARG QG 95 no 60.0 38.6 0.048 0.123 0.076 5 2 no 0.830 0 1
1 13 PHE QB 65 no 60.0 17.9 0.059 0.327 0.269 9 0 no 0.566 0 8
1 14 PHE QB 45 no 70.0 31.3 0.387 1.238 0.850 12 5 no 0.965 0 14
1 15 GLU QB 29 no 70.0 46.9 1.286 2.741 1.454 15 4 yes 1.541 16 24
1 15 GLU QG 60 no 65.0 16.6 0.122 0.738 0.616 10 4 no 0.912 0 10
1 16 SER QB 52 no 70.0 88.5 0.153 0.173 0.020 11 4 no 0.615 0 7
1 17 HIS QB 83 no 55.0 12.3 0.002 0.016 0.014 6 0 no 0.173 0 0
1 18 ILE QG 39 yes 75.0 81.3 0.625 0.768 0.144 13 1 no 0.509 0 2
1 20 ARG QB 36 no 65.0 51.6 0.941 1.823 0.881 14 3 yes 1.284 6 25
1 20 ARG QD 115 no 35.0 37.3 0.160 0.428 0.269 3 3 yes 1.016 1 4
1 20 ARG QG 61 no 65.0 91.5 0.264 0.288 0.024 10 5 no 0.247 0 0
1 22 ASN QB 18 yes 90.0 78.1 2.008 2.571 0.563 19 9 yes 1.410 3 12
1 22 ASN QD 17 no 100.0 93.0 0.781 0.840 0.059 19 9 no 0.369 0 0
1 23 VAL QG 3 no 100.0 99.4 20.260 20.391 0.131 28 6 no 0.345 0 0
1 24 LYS QB 69 yes 100.0 38.4 0.810 2.108 1.297 9 6 yes 1.258 1 1
1 24 LYS QD 77 no 70.0 65.4 0.917 1.401 0.484 8 6 yes 1.101 4 6
1 24 LYS QE 76 yes 85.0 60.4 0.737 1.220 0.483 8 5 yes 1.767 2 9
1 24 LYS QG 13 yes 100.0 68.9 0.955 1.385 0.430 20 10 no 0.601 0 2
1 25 HIS QB 71 yes 95.0 91.8 5.571 6.071 0.501 8 2 yes 1.922 3 4
1 26 LEU QB 19 no 95.0 72.3 0.175 0.243 0.067 18 4 no 0.351 0 0
1 26 LEU QD 11 no 80.0 82.6 8.502 10.292 1.790 20 6 yes 1.793 12 34
1 27 LYS QB 47 yes 100.0 73.6 0.615 0.835 0.220 12 6 no 0.201 0 0
1 27 LYS QD 121 no 35.0 57.9 0.120 0.208 0.087 2 1 no 0.987 0 7
1 27 LYS QE 122 no 60.0 40.6 0.019 0.046 0.027 2 2 no 0.488 0 0
1 27 LYS QG 58 yes 100.0 83.0 1.549 1.868 0.318 10 3 no 0.488 0 0
1 28 ILE QG 30 no 40.0 1.0 0.005 0.462 0.457 15 5 yes 0.963 0 16
1 29 LEU QB 34 no 100.0 93.5 6.232 6.667 0.435 15 8 no 0.263 0 0
1 29 LEU QD 49 no 100.0 98.2 9.737 9.917 0.180 12 7 no 0.886 0 1
1 30 ASN QB 46 yes 95.0 72.0 0.572 0.793 0.222 12 6 no 0.886 0 1
1 30 ASN QD 82 no 90.0 74.6 0.096 0.128 0.033 7 5 no 0.450 0 0
1 32 PRO QB 35 no 95.0 74.0 0.615 0.830 0.216 15 10 no 0.987 0 5
1 32 PRO QD 14 no 95.0 75.8 0.645 0.850 0.206 20 12 no 0.987 0 8
1 32 PRO QG 48 yes 95.0 90.1 0.560 0.622 0.062 12 7 no 0.698 0 1
1 33 ASN QB 80 no 70.0 91.9 0.055 0.059 0.005 7 4 no 0.206 0 0
1 33 ASN QD 43 yes 100.0 81.1 0.260 0.321 0.061 13 9 no 0.432 0 0
1 34 CYS QB 16 yes 100.0 86.6 2.591 2.991 0.400 19 8 yes 1.184 3 8
1 36 LEU QB 79 no 80.0 26.0 0.590 2.265 1.675 7 3 yes 1.518 8 12
1 36 LEU QD 75 no 60.0 5.5 0.058 1.051 0.993 8 5 yes 1.310 7 18
1 37 GLN QB 20 yes 100.0 88.9 0.248 0.279 0.031 17 9 no 0.257 0 0
1 37 GLN QE 1 no 90.0 82.1 1.389 1.692 0.303 37 21 no 0.559 0 1
1 37 GLN QG 81 no 70.0 51.1 0.498 0.975 0.476 7 5 no 0.977 0 6
1 38 ILE QG 27 no 60.0 35.0 0.133 0.378 0.246 15 3 no 0.630 0 5
1 39 VAL QG 6 no 95.0 92.4 20.201 21.862 1.661 23 12 yes 2.576 8 12
1 41 ARG QB 55 yes 100.0 70.1 8.545 12.199 3.653 11 7 yes 1.966 2 5
1 41 ARG QD 53 yes 80.0 39.9 0.665 1.667 1.002 11 5 yes 1.787 9 9
1 41 ARG QG 40 yes 95.0 90.7 6.993 7.707 0.714 13 3 yes 1.614 2 4
1 42 LEU QB 7 no 100.0 99.7 0.666 0.668 0.002 22 8 no 0.145 0 0
1 42 LEU QD 5 no 100.0 95.4 28.399 29.773 1.374 25 18 yes 1.412 5 18
1 43 LYS QB 78 no 100.0 82.1 0.106 0.129 0.023 7 1 no 0.168 0 0
1 43 LYS QD 94 no 45.0 41.3 0.831 2.011 1.180 5 2 yes 1.842 12 21
1 43 LYS QE 101 no 50.0 56.3 0.159 0.282 0.123 5 5 no 0.435 0 0
1 43 LYS QG 73 no 50.0 52.2 0.121 0.232 0.111 8 4 no 0.601 0 1
1 44 ASN QB 51 no 100.0 89.4 0.236 0.264 0.028 11 4 no 0.125 0 0
1 44 ASN QD 99 yes 100.0 99.6 1.079 1.083 0.004 5 4 no 0.148 0 0
1 45 ASN QB 33 yes 80.0 63.0 0.198 0.315 0.117 15 8 no 0.402 0 0
1 45 ASN QD 21 no 60.0 23.1 0.074 0.320 0.246 17 15 yes 1.524 1 3
1 46 ASN QB 68 no 75.0 51.7 0.064 0.124 0.060 9 6 no 0.593 0 1
1 46 ASN QD 114 no 90.0 14.5 0.001 0.004 0.004 3 3 no 0.118 0 0
1 47 ARG QB 74 no 55.0 6.9 0.121 1.753 1.632 8 5 yes 1.274 17 30
1 47 ARG QD 88 no 30.0 2.7 0.034 1.272 1.239 6 6 yes 1.332 4 19
1 47 ARG QG 98 no 60.0 33.1 0.212 0.639 0.427 5 4 yes 1.180 4 7
1 48 GLN QB 41 no 85.0 17.2 0.075 0.434 0.360 13 5 no 0.393 0 0
1 48 GLN QE 67 no 90.0 26.8 0.092 0.344 0.252 9 6 no 0.664 0 6
1 48 GLN QG 120 yes 100.0 98.7 0.180 0.182 0.002 2 1 no 0.000 0 0
1 49 VAL QG 32 no 40.0 20.6 0.785 3.814 3.029 15 8 yes 1.675 14 47
1 50 CYS QB 22 no 100.0 64.4 1.088 1.688 0.600 16 3 yes 1.138 6 12
1 51 ILE QG 15 yes 100.0 99.7 3.331 3.343 0.012 19 4 no 0.205 0 0
1 52 ASP QB 10 yes 100.0 86.1 2.896 3.366 0.469 20 5 yes 1.178 5 9
1 53 PRO QB 37 no 100.0 93.5 1.929 2.064 0.135 14 7 no 0.095 0 0
1 53 PRO QD 8 no 100.0 58.2 0.734 1.263 0.528 22 9 yes 1.214 3 15
1 53 PRO QG 54 yes 95.0 58.7 0.553 0.942 0.389 11 6 no 0.670 0 8
1 54 LYS QB 112 yes 100.0 100.0 0.288 0.288 0.000 3 2 no 0.000 0 0
1 54 LYS QD 119 no 80.0 40.7 0.136 0.335 0.199 2 1 no 0.590 0 6
1 54 LYS QE 107 no 75.0 12.3 0.107 0.869 0.762 4 2 yes 1.119 1 13
1 54 LYS QG 105 no 55.0 24.9 0.317 1.270 0.953 4 1 yes 1.255 9 23
1 55 LEU QB 4 yes 100.0 94.9 1.296 1.366 0.070 27 11 no 0.233 0 0
1 55 LEU QD 2 no 100.0 87.8 10.587 12.053 1.466 29 13 no 0.615 0 7
1 56 LYS QB 103 yes 100.0 99.9 0.923 0.924 0.001 4 0 no 0.048 0 0
1 56 LYS QD 90 no 60.0 4.8 0.007 0.144 0.137 5 1 no 0.686 0 2
1 56 LYS QE 109 no 70.0 46.0 0.062 0.134 0.072 3 1 no 0.467 0 0
1 56 LYS QG 124 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 57 TRP QB 56 no 100.0 78.7 0.086 0.109 0.023 10 1 no 0.199 0 0
1 58 ILE QG 28 yes 100.0 99.9 0.657 0.658 0.001 15 4 no 0.036 0 0
1 59 GLN QB 59 yes 100.0 98.2 3.185 3.243 0.058 10 4 no 0.257 0 0
1 59 GLN QE 24 no 100.0 93.6 1.530 1.634 0.104 16 8 no 0.195 0 0
1 59 GLN QG 44 yes 100.0 91.2 2.584 2.833 0.248 12 5 no 0.430 0 0
1 60 GLU QB 72 yes 100.0 98.5 1.941 1.972 0.030 8 3 no 0.312 0 0
1 60 GLU QG 86 no 90.0 95.2 0.763 0.802 0.038 6 3 no 0.351 0 0
1 61 TYR QB 31 no 100.0 96.0 4.638 4.831 0.193 15 7 no 0.244 0 0
1 61 TYR QD 9 no 100.0 99.5 29.880 30.027 0.147 21 10 no 0.678 0 2
1 61 TYR QE 87 no 85.0 91.7 0.655 0.715 0.059 6 5 no 0.244 0 0
1 62 LEU QB 12 no 100.0 89.7 8.608 9.601 0.993 20 7 yes 1.835 6 6
1 62 LEU QD 25 no 90.0 81.7 5.797 7.096 1.300 16 10 yes 1.553 8 19
1 63 GLU QB 84 no 100.0 94.4 1.258 1.332 0.074 6 1 no 0.312 0 0
1 63 GLU QG 70 yes 90.0 89.6 1.582 1.766 0.184 8 2 no 0.634 0 1
1 64 LYS QB 93 no 100.0 98.8 3.889 3.937 0.048 5 2 no 0.065 0 0
1 64 LYS QD 92 yes 80.0 60.3 0.556 0.922 0.367 5 2 no 0.894 0 6
1 64 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 LYS QG 104 yes 75.0 73.1 0.463 0.633 0.170 4 1 no 0.726 0 5
1 66 LEU QB 50 no 100.0 82.9 2.697 3.252 0.555 11 4 no 0.226 0 0
1 66 LEU QD 38 no 70.0 36.3 1.133 3.120 1.986 14 8 yes 1.778 9 34
1 67 ASN QB 23 no 65.0 6.0 0.129 2.146 2.017 16 7 yes 2.549 13 18
1 67 ASN QD 97 yes 100.0 99.4 2.534 2.550 0.016 5 4 no 0.119 0 0
1 68 LYS QB 111 no 65.0 50.1 0.345 0.688 0.344 3 2 yes 1.205 2 7
1 68 LYS QD 113 no 45.0 10.3 0.215 2.077 1.862 3 3 no 0.670 0 8
1 68 LYS QE 126 no 60.0 23.7 0.044 0.186 0.142 1 1 no 0.670 0 6
1 68 LYS QG 123 no 60.0 14.6 0.028 0.190 0.162 1 0 yes 1.034 1 4
1 69 GLY QA 125 no 50.0 38.9 0.218 0.562 0.344 1 1 no 0.683 0 1
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 1:52:21 PM GMT (wattos1)