NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
369085 |
1ayk   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ayk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 166
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 37
_Stereo_assign_list.Deassign_percentage 22.3
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 187.671
_Stereo_assign_list.Total_e_high_states 900.858
_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 ASN QB 123 no 100.0 100.0 0.102 0.102 0.000 4 0 no 0.000 0 0
1 8 ARG QB 47 no 100.0 93.9 1.465 1.560 0.096 10 5 no 0.384 0 0
1 8 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 8 ARG QG 122 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.281 0 0
1 9 TRP QB 26 no 100.0 98.6 2.379 2.412 0.033 13 6 no 0.354 0 0
1 10 GLU QB 160 no 100.0 100.0 0.857 0.857 0.000 2 0 no 0.000 0 0
1 10 GLU QG 159 no 100.0 0.0 0.000 0.031 0.031 2 0 no 0.417 0 0
1 13 HIS QB 132 no 100.0 100.0 1.366 1.366 0.000 3 0 no 0.000 0 0
1 14 LEU QB 57 no 100.0 2.7 0.104 3.905 3.802 9 5 no 0.000 0 0
1 14 LEU QD 5 no 100.0 90.6 39.925 44.055 4.130 31 16 yes 1.949 23 137
1 16 TYR QB 27 no 100.0 100.0 0.416 0.416 0.000 12 0 no 0.000 0 0
1 16 TYR QD 165 no 56.7 36.1 0.208 0.575 0.368 1 0 yes 1.263 6 17
1 17 ARG QB 22 no 100.0 97.3 2.893 2.973 0.081 13 2 no 0.521 0 1
1 17 ARG QD 65 no 3.3 0.0 0.000 1.299 1.299 8 2 yes 1.207 7 56
1 17 ARG QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 TYR QB 68 no 80.0 63.9 0.126 0.197 0.071 8 3 no 0.296 0 0
1 21 TYR QD 32 no 80.0 74.7 19.794 26.498 6.705 12 4 yes 3.298 30 31
1 21 TYR QE 34 no 80.0 74.9 33.255 44.413 11.158 11 4 yes 3.847 36 47
1 23 PRO QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ASP QB 52 no 93.3 10.2 0.014 0.135 0.121 9 2 no 0.478 0 0
1 25 LEU QB 87 no 100.0 100.0 0.141 0.141 0.000 6 2 no 0.000 0 0
1 25 LEU QD 11 no 100.0 94.9 9.928 10.465 0.537 28 13 yes 0.923 0 22
1 26 PRO QB 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 27 ARG QB 37 no 100.0 98.6 1.082 1.097 0.015 11 6 no 0.000 0 0
1 27 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 ASP QB 85 no 100.0 99.9 1.149 1.149 0.001 6 1 no 0.082 0 0
1 30 VAL QG 7 no 100.0 73.2 11.395 15.558 4.162 30 10 yes 2.813 22 37
1 32 HIS QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLU QB 81 no 100.0 100.0 0.133 0.133 0.000 6 0 no 0.000 0 0
1 35 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 PHE QB 161 no 96.7 96.5 0.062 0.065 0.002 2 2 no 0.000 0 0
1 38 PHE QD 70 yes 96.7 98.3 3.162 3.218 0.056 8 4 yes 1.029 1 2
1 38 PHE QE 56 yes 96.7 92.2 7.593 8.235 0.641 9 5 yes 1.935 2 2
1 39 GLN QB 120 no 100.0 99.2 1.395 1.407 0.011 4 0 no 0.315 0 0
1 40 LEU QB 46 no 100.0 100.0 0.647 0.647 0.000 10 5 no 0.000 0 0
1 40 LEU QD 12 no 100.0 94.0 11.466 12.203 0.736 25 8 yes 0.844 0 23
1 41 TRP QB 31 no 100.0 99.8 1.775 1.779 0.004 12 4 no 0.194 0 0
1 42 SER QB 100 no 6.7 0.0 0.000 19.616 19.616 5 4 no 0.000 0 0
1 43 ASN QB 53 no 100.0 86.0 0.076 0.089 0.012 9 3 no 0.189 0 0
1 44 VAL QG 6 no 100.0 97.0 13.159 13.562 0.403 30 7 yes 0.929 0 17
1 46 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 47 LEU QB 36 no 93.3 68.3 1.897 2.777 0.880 11 6 no 0.048 0 0
1 47 LEU QD 8 no 100.0 70.9 12.740 17.959 5.219 29 13 yes 2.056 26 59
1 49 PHE QB 98 no 100.0 99.9 1.783 1.784 0.001 5 2 no 0.078 0 0
1 49 PHE QD 16 no 70.0 54.9 23.217 42.307 19.090 18 8 yes 3.438 190 267
1 49 PHE QE 20 no 70.0 55.6 19.112 34.351 15.239 14 7 yes 3.680 237 276
1 51 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 LYS QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 9 no 100.0 95.0 30.259 31.852 1.593 28 4 yes 1.262 4 80
1 53 SER QB 131 no 30.0 94.0 0.823 0.875 0.052 3 0 no 0.469 0 0
1 54 GLU QB 118 no 86.7 90.1 0.206 0.229 0.023 4 0 no 0.360 0 0
1 55 GLY QA 151 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.101 0 0
1 58 ASP QB 41 no 100.0 99.9 0.017 0.017 0.000 10 2 no 0.000 0 0
1 60 MET QB 130 no 100.0 99.2 0.039 0.039 0.000 3 0 no 0.077 0 0
1 62 SER QB 40 no 100.0 97.2 1.469 1.511 0.042 10 2 no 0.442 0 0
1 63 PHE QB 64 no 53.3 99.3 0.638 0.642 0.005 8 2 no 0.323 0 0
1 63 PHE QD 29 no 80.0 74.2 13.609 18.340 4.731 12 3 yes 3.217 26 42
1 63 PHE QE 45 no 80.0 73.4 4.574 6.234 1.660 10 5 yes 2.165 19 25
1 64 VAL QG 4 no 100.0 97.7 18.510 18.950 0.440 31 10 yes 1.371 3 7
1 65 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 ARG QD 88 no 0.0 0.0 0.000 0.150 0.150 6 4 no 0.489 0 0
1 66 GLY QA 129 no 43.3 100.0 0.021 0.021 0.000 3 0 no 0.000 0 0
1 67 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 HIS QB 30 no 100.0 90.4 0.580 0.642 0.062 12 4 no 0.114 0 0
1 69 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 70 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 SER QB 128 no 66.7 100.0 0.298 0.298 0.000 3 0 no 0.023 0 0
1 74 PHE QB 75 no 100.0 100.0 0.506 0.506 0.000 7 0 no 0.000 0 0
1 74 PHE QD 135 no 86.7 86.9 1.850 2.128 0.278 3 1 yes 1.241 2 8
1 74 PHE QE 134 no 86.7 78.0 1.420 1.820 0.400 3 1 yes 1.983 4 7
1 75 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 PRO QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 80 ASN QB 114 no 100.0 100.0 0.012 0.012 0.000 4 0 no 0.000 0 0
1 80 ASN QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 81 LEU QD 19 no 100.0 98.1 11.767 11.991 0.224 15 8 no 0.462 0 0
1 85 PHE QB 51 no 100.0 99.9 0.073 0.073 0.000 9 0 no 0.049 0 0
1 85 PHE QD 21 no 56.7 21.7 4.866 22.411 17.545 13 2 yes 4.250 107 136
1 85 PHE QE 84 no 56.7 21.3 1.386 6.513 5.127 6 1 yes 1.792 45 51
1 86 GLN QB 113 no 100.0 100.0 0.706 0.706 0.000 4 0 no 0.025 0 0
1 87 PRO QB 164 no 96.7 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 87 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLY QA 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 ILE QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLY QA 94 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 93 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 ASP QB 77 no 100.0 11.1 1.616 14.614 12.998 7 3 yes 3.203 17 34
1 96 HIS QB 76 no 100.0 96.5 0.041 0.042 0.001 7 2 no 0.136 0 0
1 97 PHE QB 54 no 100.0 27.5 0.145 0.526 0.381 9 4 no 0.000 0 0
1 97 PHE QD 25 no 100.0 99.5 42.313 42.505 0.193 13 5 no 0.980 0 9
1 97 PHE QE 23 no 100.0 99.9 38.198 38.225 0.026 13 3 no 0.093 0 0
1 98 ASP QB 83 no 100.0 88.4 1.013 1.147 0.133 6 1 no 0.462 0 0
1 99 GLU QB 74 no 100.0 99.8 0.558 0.559 0.001 7 0 no 0.137 0 0
1 99 GLU QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 ASP QB 111 no 100.0 100.0 0.850 0.850 0.000 4 0 no 0.000 0 0
1 101 GLU QB 95 no 100.0 100.0 0.112 0.112 0.000 5 1 no 0.000 0 0
1 102 ARG QB 110 no 6.7 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 ARG QD 109 no 0.0 0.0 0.000 0.025 0.025 4 0 no 0.501 0 1
1 103 TRP QB 55 no 100.0 96.9 0.833 0.859 0.026 9 5 no 0.000 0 0
1 105 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ASN QB 79 no 100.0 99.6 0.591 0.594 0.002 6 0 no 0.112 0 0
1 106 ASN QD 144 no 100.0 0.0 0.000 0.512 0.512 2 0 yes 0.898 0 27
1 107 PHE QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ARG QB 50 no 100.0 99.3 0.569 0.573 0.004 9 0 no 0.195 0 0
1 109 GLU QB 107 no 100.0 96.6 2.555 2.645 0.090 4 0 no 0.510 0 1
1 110 TYR QB 127 no 100.0 100.0 0.120 0.120 0.000 3 0 no 0.000 0 0
1 110 TYR QD 142 yes 100.0 100.0 14.958 14.959 0.001 2 0 no 0.183 0 0
1 110 TYR QE 99 yes 100.0 99.9 38.947 38.990 0.043 5 3 no 0.372 0 0
1 112 LEU QB 44 no 100.0 100.0 0.166 0.166 0.000 10 3 no 0.029 0 0
1 112 LEU QD 10 no 100.0 93.0 13.275 14.271 0.995 28 10 yes 0.950 0 43
1 113 HIS QB 59 no 100.0 99.4 0.448 0.451 0.003 8 0 no 0.122 0 0
1 114 ARG QD 91 no 96.7 0.0 0.000 0.753 0.753 6 6 no 0.891 0 6
1 115 VAL QG 13 no 100.0 91.7 24.016 26.186 2.171 24 7 yes 3.573 9 10
1 118 HIS QB 93 no 100.0 98.2 0.344 0.350 0.006 5 0 no 0.178 0 0
1 119 GLU QB 39 no 100.0 99.6 1.982 1.990 0.008 10 2 no 0.382 0 0
1 120 LEU QB 67 no 100.0 100.0 0.514 0.514 0.000 8 3 no 0.000 0 0
1 120 LEU QD 3 no 100.0 98.9 18.583 18.782 0.199 31 9 no 0.721 0 3
1 121 GLY QA 71 no 96.7 71.0 0.355 0.501 0.145 8 5 no 0.000 0 0
1 122 HIS QB 92 no 100.0 100.0 0.094 0.094 0.000 5 0 no 0.000 0 0
1 124 LEU QB 35 no 83.3 23.4 0.114 0.485 0.372 11 5 no 0.000 0 0
1 124 LEU QD 14 no 100.0 95.1 25.998 27.324 1.326 23 12 yes 1.694 11 38
1 125 GLY QA 141 no 100.0 0.0 0.000 0.338 0.338 2 0 yes 0.984 0 15
1 126 LEU QB 97 no 100.0 100.0 0.233 0.233 0.000 5 2 no 0.000 0 0
1 126 LEU QD 2 no 100.0 90.5 8.358 9.231 0.872 31 9 yes 0.835 0 42
1 127 SER QB 106 no 100.0 100.0 0.098 0.098 0.000 4 0 no 0.000 0 0
1 129 SER QB 58 no 76.7 1.0 0.003 0.275 0.272 8 0 yes 0.832 0 15
1 131 ASP QB 33 no 100.0 95.6 2.630 2.750 0.120 11 0 no 0.546 0 1
1 132 ILE QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 GLY QA 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 135 LEU QB 43 no 100.0 94.5 3.752 3.970 0.218 10 3 no 0.578 0 10
1 135 LEU QD 18 no 100.0 98.2 11.577 11.786 0.209 17 6 no 0.891 0 6
1 136 MET QG 105 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 137 TYR QB 66 no 86.7 68.0 0.501 0.736 0.236 8 3 no 0.446 0 0
1 137 TYR QD 38 yes 93.3 94.4 16.563 17.539 0.976 10 2 yes 2.837 9 10
1 137 TYR QE 82 yes 93.3 94.7 14.175 14.970 0.796 6 1 yes 2.335 5 9
1 139 SER QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 TYR QB 48 yes 83.3 9.4 0.996 10.626 9.630 10 6 no 0.467 0 0
1 140 TYR QD 69 no 83.3 33.5 7.296 21.802 14.506 8 4 yes 3.408 12 16
1 140 TYR QE 63 no 83.3 80.4 16.818 20.914 4.096 8 2 yes 3.552 14 15
1 144 GLY QA 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 VAL QG 15 no 100.0 87.8 5.561 6.333 0.771 19 6 yes 1.165 7 29
1 147 GLN QB 166 no 100.0 89.4 0.322 0.360 0.038 1 1 no 0.015 0 0
1 148 LEU QB 24 no 100.0 99.6 1.889 1.896 0.007 13 5 no 0.122 0 0
1 148 LEU QD 1 no 100.0 98.8 19.979 20.225 0.246 39 18 no 0.536 0 2
1 150 GLN QB 126 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 151 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 152 ASP QB 28 no 100.0 100.0 0.382 0.382 0.000 12 3 no 0.000 0 0
1 155 GLY QA 62 no 100.0 100.0 0.106 0.106 0.000 8 1 no 0.000 0 0
1 156 ILE QG 124 no 100.0 0.0 0.000 1.129 1.129 4 2 no 0.000 0 0
1 157 GLN QB 49 no 100.0 100.0 3.101 3.102 0.001 9 0 no 0.093 0 0
1 157 GLN QG 78 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.086 0 0
1 160 TYR QB 42 no 100.0 99.0 1.493 1.507 0.014 10 3 no 0.333 0 0
1 160 TYR QD 17 yes 90.0 88.8 44.103 49.645 5.543 17 6 yes 3.276 27 33
1 160 TYR QE 133 yes 90.0 86.6 1.054 1.217 0.164 3 1 yes 1.661 2 3
1 161 GLY QA 104 no 100.0 94.8 2.884 3.042 0.158 4 0 no 0.536 0 2
1 162 ARG QB 72 no 100.0 99.7 1.019 1.021 0.003 7 0 no 0.282 0 0
1 163 SER QB 103 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 164 GLN QB 102 no 100.0 100.0 0.099 0.099 0.000 4 0 no 0.000 0 0
1 165 ASN QB 101 no 100.0 95.0 0.258 0.272 0.014 4 0 no 0.451 0 0
1 166 PRO QD 137 no 0.0 0.0 0.000 0.037 0.037 2 0 no 0.531 0 2
1 168 GLN QB 136 no 100.0 100.0 0.020 0.020 0.000 2 0 no 0.000 0 0
stop_
save_
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