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 |
|
|
636296 |
6g7g   |
27439 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6g7g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 105
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 26.7
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 42.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 71.430
_Stereo_assign_list.Total_e_high_states 286.090
_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 4 CYS QB 95 no 70.0 52.3 0.021 0.040 0.019 3 0 no 0.237 0 0
1 5 LYS QB 21 yes 85.0 72.5 3.100 4.274 1.174 18 4 yes 1.737 8 13
1 5 LYS QG 93 no 25.0 25.9 0.006 0.024 0.018 4 3 no 0.138 0 0
1 7 ILE QG 6 no 55.0 55.9 1.029 1.841 0.813 26 1 yes 2.007 6 6
1 8 GLU QB 39 yes 90.0 75.5 0.700 0.928 0.228 13 5 no 0.949 0 4
1 8 GLU QG 90 no 90.0 1.9 0.000 0.024 0.023 4 0 no 0.484 0 0
1 9 ILE QG 12 yes 75.0 69.7 4.872 6.988 2.117 23 5 yes 1.811 15 31
1 10 VAL QG 2 no 95.0 80.0 15.689 19.602 3.913 34 6 yes 2.436 5 11
1 11 ILE QG 55 no 100.0 99.5 1.426 1.432 0.006 10 1 no 0.155 0 0
1 12 LYS QB 20 yes 100.0 90.0 6.078 6.751 0.673 18 4 no 0.937 0 5
1 12 LYS QG 85 no 70.0 69.0 0.832 1.206 0.374 5 1 no 0.850 0 11
1 13 ASN QB 62 yes 80.0 67.6 0.736 1.088 0.352 9 0 yes 1.746 3 5
1 15 LEU QB 24 no 20.0 15.7 0.020 0.129 0.109 17 7 no 0.467 0 0
1 15 LEU QD 3 no 100.0 95.8 26.947 28.131 1.184 33 11 yes 1.319 3 7
1 16 GLY QA 105 yes 100.0 77.3 0.456 0.590 0.134 1 1 no 0.036 0 0
1 17 PRO QB 49 no 65.0 75.2 0.018 0.024 0.006 11 1 no 0.245 0 0
1 19 ARG QB 9 yes 80.0 51.7 4.056 7.846 3.789 24 8 yes 2.426 34 55
1 19 ARG QD 103 no 55.0 29.6 0.508 1.721 1.212 2 2 yes 0.981 0 22
1 19 ARG QG 102 no 60.0 66.3 0.019 0.029 0.010 2 2 no 0.105 0 0
1 20 ILE QG 5 yes 90.0 71.3 1.013 1.420 0.407 28 5 yes 1.611 9 13
1 21 LEU QB 37 no 70.0 72.7 2.901 3.988 1.087 13 0 yes 1.506 13 16
1 22 GLN QG 57 no 95.0 64.2 0.374 0.582 0.208 10 2 yes 1.222 2 2
1 23 TYR QB 28 no 70.0 49.4 0.051 0.103 0.052 15 0 no 0.381 0 0
1 24 HIS QB 14 no 100.0 84.9 9.222 10.864 1.642 22 6 yes 1.668 13 13
1 25 CYS QB 22 no 55.0 27.6 0.004 0.014 0.010 17 0 no 0.353 0 0
1 26 ARG QB 92 yes 80.0 67.7 0.256 0.378 0.122 4 2 no 0.686 0 4
1 28 GLY QA 48 no 75.0 71.1 1.983 2.787 0.804 11 1 yes 1.784 8 11
1 29 ASN QB 47 no 30.0 12.6 0.007 0.053 0.046 11 1 no 0.358 0 0
1 31 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 32 VAL QG 25 no 55.0 39.8 2.371 5.963 3.592 16 0 yes 6.419 10 16
1 33 GLY QA 61 no 70.0 18.7 0.039 0.207 0.168 9 0 no 0.726 0 2
1 34 VAL QG 4 no 100.0 98.5 32.309 32.809 0.500 30 7 yes 1.341 2 2
1 35 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 GLN QG 30 no 40.0 19.6 0.223 1.142 0.918 15 1 yes 1.191 4 27
1 36 TYR QB 11 no 75.0 68.8 0.028 0.041 0.013 23 1 no 0.215 0 0
1 37 LEU QB 43 no 75.0 5.9 0.076 1.288 1.213 12 3 no 0.937 0 2
1 38 ASN QB 23 no 60.0 8.5 0.087 1.023 0.936 17 4 yes 1.089 1 14
1 39 PHE QB 34 no 55.0 35.0 0.529 1.510 0.981 14 2 yes 1.421 1 2
1 40 LYS QB 58 no 70.0 84.7 3.060 3.612 0.553 10 4 yes 0.730 0 22
1 41 GLY QA 44 no 70.0 0.4 0.014 3.585 3.571 12 4 yes 1.495 44 56
1 43 ARG QB 77 no 65.0 36.5 0.261 0.716 0.455 6 0 yes 1.280 6 16
1 44 ILE QG 8 yes 100.0 98.3 6.492 6.606 0.113 24 5 no 0.317 0 0
1 45 ILE QG 41 no 80.0 52.5 0.338 0.643 0.305 12 0 no 0.893 0 7
1 46 LYS QB 38 yes 90.0 91.2 0.220 0.241 0.021 13 3 no 0.380 0 0
1 47 PHE QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 LYS QB 94 no 85.0 90.1 2.032 2.254 0.222 4 4 no 0.949 0 4
1 49 ASP QB 76 no 45.0 38.2 0.009 0.022 0.014 6 0 no 0.278 0 0
1 50 ASP QB 86 no 95.0 9.6 0.003 0.028 0.025 5 3 no 0.217 0 0
1 51 GLY QA 66 no 60.0 0.5 0.001 0.137 0.137 8 0 no 0.685 0 4
1 53 GLU QB 84 no 90.0 88.6 0.132 0.149 0.017 5 1 no 0.261 0 0
1 54 ARG QB 65 no 40.0 30.0 0.039 0.131 0.091 8 0 no 0.447 0 0
1 55 SER QB 80 no 65.0 17.3 0.274 1.585 1.311 6 2 no 0.977 0 11
1 56 ARG QB 33 no 70.0 58.4 2.407 4.123 1.716 14 2 yes 1.556 26 61
1 57 TRP QB 27 no 85.0 75.7 3.756 4.962 1.207 16 3 yes 1.892 2 7
1 58 ASN QB 40 no 40.0 7.7 0.002 0.025 0.023 12 0 no 0.317 0 0
1 59 CYS QB 10 yes 90.0 84.8 3.363 3.966 0.603 24 9 yes 1.644 2 8
1 60 LEU QB 42 no 65.0 56.2 1.304 2.320 1.016 12 1 yes 1.544 21 33
1 61 PHE QB 13 no 50.0 2.7 0.143 5.387 5.244 22 2 yes 1.677 11 26
1 62 ARG QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLY QA 53 no 65.0 2.6 0.016 0.603 0.588 10 0 yes 1.258 5 14
1 68 LYS QB 70 yes 80.0 81.2 1.733 2.135 0.402 8 2 yes 1.434 3 6
1 69 PHE QB 72 yes 80.0 77.0 1.673 2.174 0.501 7 0 yes 1.314 5 8
1 70 PHE QB 17 yes 95.0 64.5 1.636 2.536 0.900 20 2 yes 1.734 6 14
1 72 GLU QB 46 no 65.0 14.2 0.100 0.701 0.602 11 1 no 0.807 0 5
1 73 VAL QG 1 no 100.0 98.9 29.683 30.004 0.321 39 7 yes 1.057 2 5
1 74 GLU QB 71 yes 95.0 96.4 1.747 1.812 0.065 7 0 no 0.752 0 2
1 74 GLU QG 101 no 30.0 40.7 0.067 0.165 0.098 2 0 no 0.640 0 4
1 76 TYR QB 104 no 40.0 77.2 0.147 0.190 0.043 1 1 no 0.218 0 0
1 78 PRO QB 52 no 55.0 76.2 0.114 0.150 0.036 10 0 no 0.381 0 0
1 79 ASP QB 60 no 50.0 20.1 0.306 1.523 1.217 9 0 yes 3.358 4 7
1 80 LEU QB 75 yes 90.0 50.0 0.124 0.248 0.124 6 0 no 0.721 0 4
1 81 LYS QB 96 no 50.0 35.4 0.011 0.032 0.020 3 1 no 0.066 0 0
1 82 HIS QB 74 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 83 PRO QB 64 no 100.0 100.0 0.018 0.018 0.000 8 0 no 0.255 0 0
1 84 LEU QB 19 no 60.0 36.8 0.353 0.958 0.605 19 3 yes 1.352 2 20
1 85 CYS QB 16 no 60.0 60.1 0.977 1.625 0.648 20 2 yes 1.883 9 21
1 86 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 100 yes 90.0 82.2 0.610 0.743 0.132 2 0 yes 1.139 2 2
1 89 TYR QB 36 no 90.0 9.5 0.072 0.760 0.688 14 5 no 0.492 0 0
1 90 GLU QB 51 no 100.0 72.9 0.213 0.293 0.079 11 5 no 0.455 0 0
1 90 GLU QG 69 no 95.0 83.7 2.678 3.200 0.522 8 2 yes 2.014 2 4
1 91 LEU QB 7 no 85.0 51.2 0.223 0.435 0.212 26 6 no 0.455 0 0
1 92 SER QB 83 no 90.0 64.9 0.090 0.139 0.049 5 1 no 0.751 0 4
1 94 ARG QB 45 yes 75.0 30.6 0.204 0.667 0.463 11 0 yes 1.076 2 12
1 95 MET QB 79 no 40.0 99.2 0.053 0.053 0.000 6 1 no 0.060 0 0
1 95 MET QG 78 yes 90.0 85.2 2.148 2.520 0.372 6 1 yes 1.227 1 4
1 96 ASP QB 68 no 100.0 23.0 0.001 0.005 0.004 8 2 no 0.233 0 0
1 98 ILE QG 18 yes 100.0 94.8 1.365 1.440 0.075 20 3 no 0.288 0 0
1 99 TYR QB 32 no 60.0 48.8 1.367 2.800 1.433 15 4 yes 2.429 10 11
1 101 LYS QB 54 no 65.0 31.7 1.617 5.100 3.483 10 1 yes 5.663 18 25
1 102 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 MET QG 98 no 25.0 39.2 0.020 0.050 0.031 2 0 no 0.379 0 0
1 103 ASP QB 97 no 35.0 25.3 0.014 0.056 0.042 2 0 no 0.282 0 0
1 104 GLU QB 67 yes 85.0 21.4 0.190 0.889 0.699 8 2 no 0.807 0 5
1 105 ARG QB 91 no 45.0 17.0 0.086 0.507 0.421 4 1 no 0.960 0 16
1 107 PRO QB 56 yes 90.0 44.6 1.242 2.783 1.541 10 2 no 0.631 0 2
1 108 GLN QB 63 yes 75.0 83.7 3.115 3.719 0.605 9 3 yes 1.032 1 8
1 108 GLN QG 59 no 80.0 91.1 0.019 0.021 0.002 9 0 no 0.124 0 0
1 109 PRO QB 31 yes 100.0 64.2 6.672 10.392 3.720 15 3 yes 1.384 7 8
1 110 LEU QB 26 yes 95.0 90.1 0.725 0.805 0.079 16 2 no 0.271 0 0
1 111 ASN QB 50 no 95.0 97.5 2.718 2.786 0.069 11 3 no 0.514 0 1
1 112 LYS QB 29 yes 80.0 49.9 0.708 1.417 0.710 15 1 yes 1.332 6 14
1 113 TRP QB 15 yes 90.0 79.0 7.607 9.624 2.017 21 4 yes 1.571 9 26
1 114 ARG QB 35 no 55.0 13.4 0.340 2.539 2.199 14 4 yes 1.405 5 24
1 115 SER QB 73 no 50.0 17.2 0.024 0.138 0.114 6 0 no 0.688 0 4
stop_
save_
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