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 |
|
|
405754 |
1x6d   |
10242 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x6d
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 33
_Stereo_assign_list.Swap_percentage 26.6
_Stereo_assign_list.Deassign_count 19
_Stereo_assign_list.Deassign_percentage 15.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.679
_Stereo_assign_list.Total_e_high_states 357.167
_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 10 LEU QD 105 no 60.0 7.0 0.001 0.018 0.017 3 0 no 0.439 0 0
1 13 LEU QB 104 no 95.0 97.1 0.565 0.582 0.017 3 0 no 0.568 0 1
1 13 LEU QD 103 no 85.0 46.8 0.237 0.507 0.270 3 0 yes 1.490 3 4
1 15 GLY QA 101 no 95.0 31.5 0.085 0.271 0.186 4 2 no 0.408 0 0
1 16 ILE QG 44 no 95.0 95.7 4.148 4.334 0.186 9 2 yes 1.357 2 3
1 18 VAL QG 43 no 85.0 77.2 3.535 4.577 1.042 9 1 yes 2.023 6 10
1 20 ILE QG 50 no 100.0 82.0 1.789 2.181 0.392 8 1 no 0.021 0 0
1 21 LEU QB 62 no 45.0 13.8 0.004 0.028 0.024 7 2 no 0.264 0 0
1 21 LEU QD 11 no 100.0 99.8 14.699 14.725 0.026 15 4 no 0.264 0 0
1 22 HIS QB 88 no 100.0 98.5 0.020 0.021 0.000 5 0 no 0.193 0 0
1 23 LYS QB 80 yes 100.0 99.9 0.495 0.496 0.000 6 2 no 0.069 0 0
1 23 LYS QE 66 yes 80.0 99.8 0.591 0.592 0.001 7 3 no 0.086 0 0
1 23 LYS QG 48 yes 100.0 99.9 1.221 1.222 0.001 8 0 no 0.067 0 0
1 24 GLU QB 47 yes 90.0 68.9 0.179 0.260 0.081 8 0 no 0.694 0 3
1 24 GLU QG 73 yes 85.0 84.7 0.791 0.934 0.143 6 0 no 0.918 0 5
1 25 GLU QG 52 yes 85.0 75.6 2.241 2.964 0.723 8 3 no 0.865 0 7
1 26 GLY QA 115 yes 100.0 99.5 0.154 0.154 0.001 2 0 no 0.101 0 0
1 28 GLY QA 87 no 20.0 11.0 0.008 0.074 0.066 5 0 no 0.869 0 2
1 29 LEU QB 20 no 75.0 98.4 0.020 0.021 0.000 12 2 no 0.388 0 0
1 29 LEU QD 5 no 100.0 95.1 11.736 12.338 0.602 24 6 no 0.157 0 0
1 30 GLY QA 61 yes 100.0 100.0 0.445 0.445 0.000 7 2 no 0.000 0 0
1 31 PHE QB 12 no 100.0 99.8 0.431 0.432 0.001 15 7 no 0.048 0 0
1 32 SER QB 86 no 85.0 5.7 0.003 0.048 0.045 5 0 no 0.556 0 1
1 33 LEU QB 37 yes 100.0 99.9 3.594 3.598 0.004 10 3 no 0.098 0 0
1 33 LEU QD 7 no 100.0 100.0 32.382 32.385 0.003 19 4 no 0.057 0 0
1 35 GLY QA 84 no 55.0 93.3 0.430 0.461 0.031 6 6 no 0.506 0 1
1 36 GLY QA 60 yes 100.0 99.3 0.155 0.157 0.001 7 2 no 0.114 0 0
1 38 ASP QB 59 yes 100.0 100.0 0.117 0.117 0.000 7 2 no 0.000 0 0
1 39 LEU QB 27 no 70.0 95.8 0.355 0.370 0.015 11 5 no 0.506 0 1
1 39 LEU QD 4 no 100.0 98.9 11.467 11.591 0.124 25 13 no 0.388 0 0
1 41 ASN QB 54 no 65.0 29.7 0.005 0.018 0.012 8 4 no 0.240 0 0
1 41 ASN QD 68 yes 85.0 84.6 0.447 0.529 0.082 7 4 yes 1.023 1 2
1 42 LYS QB 75 no 45.0 7.5 0.099 1.332 1.233 6 1 yes 1.284 5 15
1 42 LYS QD 46 no 65.0 10.3 0.083 0.799 0.716 8 0 yes 1.690 4 16
1 42 LYS QE 114 no 65.0 46.4 0.004 0.008 0.004 2 0 no 0.213 0 0
1 43 VAL QG 25 no 80.0 78.5 5.821 7.411 1.591 11 3 yes 2.242 8 30
1 46 VAL QG 1 no 100.0 99.9 51.227 51.253 0.026 45 11 no 0.373 0 0
1 47 HIS QB 30 yes 95.0 90.7 0.147 0.162 0.015 10 0 no 0.537 0 1
1 48 ARG QB 29 yes 100.0 99.8 0.580 0.581 0.001 10 0 no 0.120 0 0
1 48 ARG QG 72 no 60.0 100.0 0.150 0.150 0.000 6 0 no 0.000 0 0
1 49 VAL QG 2 no 100.0 100.0 39.937 39.951 0.015 37 9 no 0.133 0 0
1 50 PHE QB 41 yes 100.0 45.8 0.326 0.712 0.386 10 6 no 0.082 0 0
1 51 PRO QB 108 yes 100.0 100.0 0.941 0.941 0.000 3 2 no 0.000 0 0
1 51 PRO QD 67 no 5.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 51 PRO QG 124 no 100.0 96.9 0.194 0.200 0.006 1 0 no 0.087 0 0
1 52 ASN QD 93 no 45.0 0.6 0.006 0.947 0.941 5 2 no 0.000 0 0
1 53 GLY QA 113 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.059 0 0
1 54 LEU QB 65 no 100.0 99.8 0.079 0.079 0.000 7 3 no 0.032 0 0
1 54 LEU QD 16 no 100.0 97.6 9.746 9.982 0.236 14 6 no 0.061 0 0
1 56 SER QB 99 no 65.0 75.2 0.610 0.812 0.202 4 1 yes 1.423 7 14
1 57 GLN QE 83 no 100.0 83.2 0.038 0.045 0.008 6 3 no 0.381 0 0
1 57 GLN QG 26 no 95.0 98.6 1.252 1.270 0.018 11 4 no 0.520 0 1
1 58 GLU QB 79 yes 95.0 77.1 0.152 0.196 0.045 6 2 no 0.943 0 1
1 59 GLY QA 123 no 100.0 100.0 0.056 0.056 0.000 1 0 no 0.279 0 0
1 61 ILE QG 32 no 100.0 100.0 0.846 0.846 0.000 10 1 no 0.017 0 0
1 62 GLN QB 53 yes 100.0 99.9 2.272 2.275 0.003 8 4 no 0.097 0 0
1 62 GLN QE 92 no 90.0 100.0 0.120 0.120 0.000 5 2 no 0.000 0 0
1 63 LYS QB 39 yes 100.0 99.7 1.019 1.022 0.003 10 4 no 0.096 0 0
1 63 LYS QD 118 yes 85.0 94.5 0.810 0.857 0.047 2 1 no 0.602 0 2
1 63 LYS QG 34 no 100.0 99.0 0.096 0.097 0.001 10 2 no 0.078 0 0
1 64 GLY QA 117 no 90.0 100.0 0.715 0.715 0.000 2 1 no 0.061 0 0
1 65 ASN QB 19 no 100.0 100.0 2.556 2.556 0.000 12 2 no 0.035 0 0
1 65 ASN QD 18 no 70.0 24.8 0.669 2.694 2.025 12 2 no 0.522 0 2
1 66 GLU QG 40 no 80.0 62.8 0.537 0.856 0.318 10 6 no 0.682 0 2
1 67 VAL QG 6 no 100.0 100.0 18.874 18.878 0.003 20 1 no 0.109 0 0
1 68 LEU QB 36 yes 100.0 100.0 1.543 1.543 0.000 10 3 no 0.015 0 0
1 68 LEU QD 8 no 100.0 99.5 9.876 9.927 0.051 18 8 no 0.682 0 2
1 69 SER QB 49 yes 100.0 100.0 0.550 0.551 0.000 8 1 no 0.073 0 0
1 70 ILE QG 102 no 25.0 75.8 0.205 0.271 0.065 3 0 no 0.942 0 2
1 71 ASN QB 91 no 100.0 93.0 0.023 0.024 0.002 5 2 no 0.350 0 0
1 71 ASN QD 10 no 100.0 100.0 0.852 0.852 0.000 15 2 no 0.050 0 0
1 73 LYS QB 74 no 60.0 9.9 0.006 0.057 0.052 6 1 no 0.343 0 0
1 73 LYS QD 78 no 70.0 21.5 0.160 0.744 0.584 6 2 yes 1.179 3 15
1 74 SER QB 71 no 85.0 71.6 0.569 0.795 0.226 6 0 yes 1.385 3 3
1 75 LEU QB 33 no 100.0 97.3 0.083 0.085 0.002 10 2 no 0.483 0 0
1 75 LEU QD 9 no 100.0 100.0 9.416 9.419 0.003 15 2 no 0.142 0 0
1 76 LYS QB 122 no 100.0 100.0 0.098 0.098 0.000 1 0 no 0.340 0 0
1 76 LYS QG 45 no 65.0 49.8 0.280 0.562 0.282 8 0 no 0.699 0 16
1 77 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 HIS QB 38 yes 100.0 100.0 0.863 0.864 0.000 10 4 no 0.026 0 0
1 81 HIS QB 95 no 15.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 ASP QB 13 no 85.0 58.2 0.015 0.025 0.011 14 0 no 0.223 0 0
1 84 LEU QB 35 no 90.0 98.8 1.156 1.170 0.014 10 3 no 0.359 0 0
1 84 LEU QD 21 no 60.0 61.9 1.959 3.165 1.206 12 3 yes 1.736 3 33
1 86 ILE QG 98 yes 100.0 100.0 0.556 0.556 0.000 4 1 no 0.034 0 0
1 87 LEU QB 22 yes 100.0 98.6 0.162 0.164 0.002 12 4 no 0.078 0 0
1 87 LEU QD 3 no 100.0 99.8 21.427 21.475 0.048 25 6 no 0.029 0 0
1 88 ARG QG 42 no 75.0 78.7 0.046 0.059 0.013 9 0 no 0.238 0 0
1 89 GLN QB 55 yes 100.0 99.8 3.301 3.306 0.005 7 1 no 0.134 0 0
1 89 GLN QE 94 no 85.0 100.0 0.037 0.037 0.000 5 3 no 0.009 0 0
1 89 GLN QG 17 yes 100.0 100.0 0.610 0.611 0.000 12 2 no 0.029 0 0
1 91 ARG QB 64 no 55.0 34.6 0.198 0.572 0.374 7 3 yes 0.910 0 11
1 91 ARG QD 77 no 80.0 12.3 0.051 0.412 0.362 6 2 no 0.284 0 0
1 91 ARG QG 97 no 45.0 87.3 0.406 0.465 0.059 4 1 yes 1.114 1 10
1 92 GLU QB 82 no 90.0 90.0 2.000 2.221 0.222 6 3 no 0.601 0 2
1 92 GLU QG 63 no 50.0 55.4 0.326 0.588 0.262 7 3 no 0.817 0 5
1 93 PRO QB 96 no 100.0 100.0 1.635 1.635 0.000 4 1 no 0.039 0 0
1 93 PRO QD 23 no 55.0 19.1 0.150 0.788 0.638 12 6 yes 1.365 8 10
1 94 ARG QB 90 no 80.0 82.6 0.499 0.604 0.105 5 1 no 0.459 0 0
1 94 ARG QD 51 no 55.0 6.7 0.094 1.393 1.300 8 3 yes 1.217 2 17
1 94 ARG QG 24 yes 80.0 20.6 0.561 2.725 2.164 11 3 yes 1.750 4 14
1 95 GLN QB 58 no 100.0 99.6 0.465 0.467 0.002 7 2 no 0.106 0 0
1 95 GLN QE 57 no 100.0 100.0 0.370 0.371 0.000 7 2 no 0.036 0 0
1 97 VAL QG 31 no 100.0 100.0 11.562 11.564 0.002 10 1 no 0.073 0 0
1 98 ILE QG 70 no 100.0 97.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 99 VAL QG 14 no 100.0 96.2 16.845 17.502 0.657 14 2 no 0.018 0 0
1 101 ARG QB 81 no 40.0 94.5 0.252 0.267 0.015 6 3 no 0.274 0 0
1 101 ARG QD 28 yes 100.0 99.8 0.949 0.950 0.002 11 7 no 0.175 0 0
1 101 ARG QG 69 no 75.0 18.0 0.002 0.010 0.008 6 0 no 0.233 0 0
1 102 LYS QB 76 yes 85.0 93.3 0.300 0.321 0.021 6 2 no 0.425 0 0
1 102 LYS QD 111 yes 80.0 80.9 1.014 1.253 0.239 2 0 yes 1.539 2 3
1 102 LYS QG 56 no 70.0 76.4 0.719 0.941 0.222 7 2 yes 1.212 2 4
1 103 LEU QB 89 no 95.0 90.2 0.030 0.033 0.003 5 1 no 0.171 0 0
1 103 LEU QD 15 no 100.0 89.0 5.622 6.318 0.696 14 3 no 0.199 0 0
1 105 PRO QB 110 no 100.0 100.0 0.050 0.050 0.000 2 0 no 0.463 0 0
1 105 PRO QD 85 no 90.0 78.3 0.055 0.070 0.015 5 0 no 0.905 0 1
1 105 PRO QG 121 yes 100.0 99.9 0.137 0.137 0.000 1 0 no 0.040 0 0
1 106 GLU QG 120 no 80.0 74.5 0.062 0.083 0.021 1 0 no 0.797 0 3
1 108 MET QB 107 no 80.0 87.6 0.178 0.203 0.025 3 2 no 0.372 0 0
1 108 MET QG 119 no 80.0 87.6 0.178 0.203 0.025 2 2 no 0.372 0 0
1 110 ASP QB 109 no 100.0 94.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 111 LEU QB 106 no 100.0 100.0 0.265 0.265 0.000 3 1 no 0.000 0 0
1 111 LEU QD 100 yes 85.0 83.4 1.850 2.218 0.368 4 2 yes 1.722 3 3
1 112 ASN QB 116 no 100.0 80.9 1.560 1.928 0.368 2 1 no 0.000 0 0
stop_
save_
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