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 |
|
|
596633 |
2n5b   |
25703 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5b
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 122
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 24.6
_Stereo_assign_list.Deassign_count 45
_Stereo_assign_list.Deassign_percentage 36.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 52.987
_Stereo_assign_list.Total_e_high_states 336.137
_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 1 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 1 MET QG 107 no 5.0 98.2 0.000 0.000 0.000 2 1 no 0.007 0 0
1 2 VAL QG 3 no 90.0 83.8 14.128 16.849 2.721 18 5 yes 2.464 19 32
1 4 GLN QB 118 no 100.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 4 GLN QE 76 no 85.0 72.8 0.086 0.118 0.032 4 4 no 0.444 0 0
1 4 GLN QG 74 no 85.0 92.8 2.029 2.186 0.157 4 2 yes 1.063 1 3
1 5 PHE QB 19 no 30.0 8.7 0.058 0.667 0.609 11 3 no 0.195 0 0
1 6 LYS QB 46 yes 100.0 96.8 3.559 3.677 0.118 7 2 no 0.444 0 0
1 6 LYS QD 122 no 60.0 58.9 0.050 0.085 0.035 1 1 no 0.378 0 0
1 6 LYS QE 121 no 60.0 58.7 0.050 0.085 0.035 1 1 no 0.378 0 0
1 6 LYS QG 59 yes 100.0 98.6 0.321 0.325 0.005 5 0 no 0.198 0 0
1 9 SER QB 103 no 85.0 85.1 0.002 0.003 0.000 2 0 no 0.242 0 0
1 10 GLU QG 102 yes 100.0 100.0 0.361 0.361 0.000 2 0 no 0.000 0 0
1 11 PHE QB 35 yes 100.0 99.5 2.805 2.820 0.015 8 1 no 0.142 0 0
1 12 ASP QB 58 no 75.0 43.3 0.276 0.637 0.361 5 0 yes 1.243 3 8
1 13 SER QB 70 no 60.0 70.4 0.482 0.684 0.203 4 0 yes 0.857 0 23
1 15 ILE QG 33 yes 100.0 96.2 0.164 0.171 0.007 8 0 no 0.130 0 0
1 17 GLN QB 73 no 100.0 100.0 0.289 0.289 0.000 4 2 no 0.000 0 0
1 17 GLN QG 30 yes 100.0 99.9 1.184 1.185 0.001 9 2 no 0.074 0 0
1 18 ASP QB 69 no 70.0 30.6 0.033 0.109 0.075 4 0 no 0.570 0 1
1 19 LYS QB 63 yes 85.0 85.1 1.263 1.485 0.222 5 1 yes 1.066 1 8
1 19 LYS QE 90 yes 75.0 28.6 0.478 1.671 1.193 3 1 yes 2.005 8 11
1 19 LYS QG 83 no 80.0 70.1 1.129 1.610 0.481 3 0 yes 1.937 3 5
1 20 LEU QB 32 no 60.0 28.0 0.169 0.604 0.434 9 4 yes 1.260 6 12
1 20 LEU QD 13 no 95.0 92.2 11.687 12.674 0.987 14 7 yes 2.016 3 8
1 21 VAL QG 26 no 95.0 95.0 12.784 13.456 0.672 9 1 yes 2.462 3 3
1 22 VAL QG 5 no 95.0 92.1 18.740 20.355 1.615 17 5 yes 3.305 9 11
1 23 VAL QG 29 no 100.0 98.0 3.710 3.786 0.076 9 2 no 0.128 0 0
1 25 PHE QB 15 yes 100.0 94.5 2.962 3.134 0.173 13 3 no 0.138 0 0
1 26 TYR QB 52 yes 90.0 65.3 0.615 0.941 0.326 6 1 yes 1.565 2 4
1 29 TRP QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 CYS QB 75 yes 100.0 99.1 2.154 2.173 0.018 4 3 no 0.322 0 0
1 31 GLY QA 92 no 100.0 100.0 0.377 0.377 0.000 3 3 no 0.000 0 0
1 32 PRO QD 20 no 55.0 1.5 0.033 2.210 2.177 11 6 no 0.322 0 0
1 32 PRO QG 106 no 100.0 100.0 0.068 0.068 0.000 2 1 no 0.399 0 0
1 33 CYS QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 LYS QB 89 no 35.0 100.0 0.350 0.350 0.000 3 1 no 0.000 0 0
1 35 MET QB 88 yes 100.0 98.2 0.543 0.553 0.010 3 1 no 0.157 0 0
1 35 MET QG 34 yes 100.0 79.4 1.385 1.746 0.360 8 1 no 0.113 0 0
1 36 ILE QG 40 no 100.0 98.3 1.874 1.906 0.033 7 0 no 0.275 0 0
1 38 PRO QD 116 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
1 39 MET QB 62 yes 100.0 98.5 0.587 0.596 0.009 5 1 no 0.163 0 0
1 39 MET QG 101 no 95.0 68.7 0.005 0.008 0.002 2 0 no 0.220 0 0
1 41 GLU QB 82 yes 90.0 87.6 0.882 1.006 0.125 3 0 yes 1.019 1 3
1 42 LYS QB 87 no 100.0 98.4 0.581 0.591 0.009 3 1 no 0.163 0 0
1 42 LYS QD 115 no 50.0 9.6 0.001 0.006 0.006 1 0 no 0.182 0 0
1 43 PHE QB 17 no 100.0 58.0 2.227 3.838 1.611 11 2 yes 1.769 11 12
1 44 SER QB 61 no 55.0 26.0 0.516 1.981 1.466 5 1 yes 2.436 11 11
1 45 GLU QB 81 no 70.0 99.0 0.396 0.400 0.004 3 0 yes 1.312 6 6
1 46 GLN QB 100 no 80.0 89.8 0.337 0.376 0.039 2 0 no 0.490 0 0
1 46 GLN QE 120 no 100.0 100.0 0.031 0.031 0.000 1 1 no 0.000 0 0
1 46 GLN QG 23 no 60.0 26.4 0.736 2.786 2.050 10 2 yes 1.749 21 32
1 47 TYR QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 GLN QB 60 yes 100.0 95.2 0.391 0.411 0.020 5 1 no 0.336 0 0
1 49 GLN QE 54 no 90.0 67.1 1.097 1.634 0.538 6 4 no 0.336 0 0
1 49 GLN QG 86 yes 80.0 69.5 0.114 0.164 0.050 3 1 no 0.606 0 1
1 51 ASP QB 41 no 95.0 50.8 0.320 0.630 0.310 7 1 no 0.023 0 0
1 52 PHE QB 28 no 50.0 47.5 1.346 2.833 1.487 9 2 yes 1.220 6 18
1 53 TYR QB 21 no 100.0 99.3 5.812 5.852 0.040 10 1 no 0.236 0 0
1 54 LYS QB 105 no 100.0 87.3 1.703 1.951 0.248 2 1 no 0.183 0 0
1 54 LYS QD 57 yes 75.0 65.4 2.450 3.745 1.295 5 0 yes 1.622 10 20
1 54 LYS QE 99 no 60.0 11.9 0.106 0.894 0.788 2 0 yes 1.762 7 11
1 55 LEU QB 38 yes 90.0 57.1 0.199 0.348 0.150 8 3 yes 1.029 1 2
1 55 LEU QD 12 no 30.0 15.2 0.365 2.401 2.036 14 7 yes 2.119 15 32
1 56 ASP QB 50 no 60.0 67.9 1.679 2.473 0.793 6 0 yes 1.597 24 24
1 57 VAL QG 4 no 85.0 83.2 23.302 28.023 4.720 17 3 yes 2.678 22 36
1 58 ASP QB 104 no 35.0 15.9 0.281 1.767 1.486 2 1 yes 1.003 1 13
1 59 GLU QB 67 no 85.0 78.2 0.446 0.570 0.124 4 0 no 0.833 0 5
1 60 LEU QB 24 no 100.0 98.6 3.633 3.686 0.053 10 4 yes 1.156 1 1
1 60 LEU QD 27 no 95.0 99.1 16.384 16.525 0.142 9 2 no 0.942 0 3
1 61 GLY QA 45 no 100.0 43.6 0.793 1.820 1.027 7 2 yes 1.711 8 8
1 62 ASP QB 56 no 65.0 11.6 0.011 0.098 0.087 5 0 no 0.501 0 1
1 63 VAL QG 7 no 90.0 88.2 8.503 9.640 1.137 16 6 yes 1.915 6 12
1 65 GLN QB 80 yes 100.0 99.9 3.725 3.727 0.003 3 0 no 0.096 0 0
1 65 GLN QG 85 no 60.0 22.0 0.305 1.388 1.082 3 1 yes 1.170 7 12
1 66 LYS QB 31 yes 80.0 65.2 1.665 2.553 0.888 9 3 yes 1.564 4 18
1 66 LYS QE 113 no 70.0 67.5 0.199 0.294 0.096 1 0 yes 1.518 2 6
1 66 LYS QG 47 yes 80.0 76.3 1.219 1.597 0.378 7 3 yes 1.182 6 6
1 67 ASN QB 11 yes 100.0 99.5 2.459 2.470 0.012 14 7 no 0.452 0 0
1 67 ASN QD 14 no 100.0 35.8 0.859 2.398 1.539 14 10 no 0.896 0 6
1 68 GLU QB 98 no 100.0 99.9 0.275 0.275 0.000 2 0 no 0.045 0 0
1 68 GLU QG 97 no 10.0 74.7 0.003 0.004 0.001 2 0 no 0.136 0 0
1 69 VAL QG 1 no 100.0 100.0 13.543 13.544 0.002 22 5 no 0.072 0 0
1 70 SER QB 96 no 90.0 1.3 0.000 0.020 0.019 2 0 no 0.317 0 0
1 72 MET QB 95 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 75 LEU QB 44 no 95.0 84.6 2.835 3.349 0.514 7 2 yes 2.649 1 1
1 75 LEU QD 37 no 80.0 44.7 1.401 3.135 1.734 8 3 yes 1.591 12 17
1 76 LEU QB 49 yes 100.0 100.0 0.358 0.358 0.000 6 0 no 0.000 0 0
1 76 LEU QD 36 no 95.0 92.4 11.594 12.552 0.958 8 2 yes 2.138 8 15
1 77 LEU QB 22 yes 100.0 99.9 4.000 4.006 0.006 10 2 no 0.139 0 0
1 77 LEU QD 10 no 100.0 99.4 19.096 19.217 0.122 14 5 no 0.212 0 0
1 78 PHE QB 9 yes 100.0 99.5 3.089 3.104 0.016 14 0 no 0.255 0 0
1 79 LYS QB 6 no 90.0 85.6 4.500 5.256 0.756 17 8 yes 1.701 4 14
1 79 LYS QG 71 no 90.0 32.9 0.032 0.098 0.066 4 1 no 0.715 0 3
1 80 ASN QB 39 no 100.0 97.4 0.005 0.005 0.000 8 4 no 0.165 0 0
1 80 ASN QD 48 no 30.0 4.8 0.030 0.631 0.601 7 7 yes 2.307 3 4
1 81 GLY QA 55 no 25.0 99.8 0.012 0.012 0.000 5 0 no 0.020 0 0
1 82 LYS QB 65 no 55.0 13.6 0.070 0.515 0.445 5 2 no 0.831 0 16
1 82 LYS QE 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 82 LYS QG 91 no 70.0 46.2 0.331 0.716 0.385 3 2 no 0.970 0 7
1 83 GLU QB 111 no 20.0 64.5 0.010 0.015 0.005 1 0 no 0.293 0 0
1 84 VAL QG 2 no 100.0 97.1 26.557 27.358 0.801 22 8 yes 2.333 1 1
1 86 LYS QB 43 no 100.0 99.5 0.230 0.231 0.001 7 2 no 0.095 0 0
1 86 LYS QE 109 no 65.0 65.1 0.577 0.886 0.309 2 2 yes 1.015 2 8
1 86 LYS QG 64 no 35.0 58.5 0.443 0.757 0.314 5 2 yes 1.590 5 11
1 87 VAL QG 25 no 95.0 97.0 9.116 9.397 0.282 9 1 yes 1.681 1 5
1 88 VAL QG 42 no 45.0 0.1 0.005 4.299 4.294 7 2 yes 2.494 22 38
1 89 GLY QA 79 yes 100.0 99.9 0.317 0.317 0.000 3 0 no 0.052 0 0
1 91 ASN QB 18 yes 100.0 75.2 1.210 1.608 0.398 11 3 no 0.067 0 0
1 91 ASN QD 66 yes 100.0 98.2 0.436 0.444 0.008 5 3 no 0.159 0 0
1 92 PRO QD 72 no 80.0 10.4 0.000 0.001 0.000 4 2 no 0.051 0 0
1 92 PRO QG 53 no 100.0 99.7 2.466 2.472 0.006 6 2 no 0.127 0 0
1 95 ILE QG 119 no 100.0 92.8 2.173 2.342 0.169 1 1 no 0.840 0 4
1 96 LYS QB 94 no 70.0 65.9 0.486 0.739 0.252 2 0 yes 1.067 1 6
1 96 LYS QD 78 no 65.0 65.3 1.974 3.022 1.048 3 0 yes 1.845 21 30
1 96 LYS QG 93 no 30.0 45.7 0.016 0.035 0.019 2 0 no 0.371 0 0
1 97 GLN QB 77 no 100.0 98.7 0.514 0.521 0.007 3 0 no 0.282 0 0
1 97 GLN QE 110 no 95.0 93.8 1.507 1.606 0.100 1 0 yes 1.258 1 1
1 99 ILE QG 84 no 45.0 12.1 0.023 0.192 0.169 3 1 no 0.840 0 4
1 102 ASN QB 8 yes 100.0 92.7 0.540 0.582 0.042 15 9 no 0.912 0 1
1 102 ASN QD 16 no 100.0 91.4 1.477 1.617 0.139 13 6 no 0.126 0 0
stop_
save_
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