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 |
|
|
490255 |
2l4c   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l4c
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_Stereo_assign_list.Swap_count 96
_Stereo_assign_list.Swap_percentage 75.0
_Stereo_assign_list.Deassign_count 26
_Stereo_assign_list.Deassign_percentage 20.3
_Stereo_assign_list.Model_count 50
_Stereo_assign_list.Total_e_low_states 156.511
_Stereo_assign_list.Total_e_high_states 1173.963
_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 17 PRO QB 110 no 100.0 100.0 0.056 0.056 0.000 2 0 no 0.255 0 0
1 17 PRO QG 125 yes 100.0 100.0 0.772 0.772 0.000 1 0 no 0.018 0 0
1 21 GLN QB 115 yes 100.0 95.9 1.666 1.737 0.071 2 1 no 0.348 0 0
1 21 GLN QG 116 yes 100.0 91.3 3.386 3.708 0.322 2 2 no 0.182 0 0
1 22 GLU QB 128 yes 100.0 100.0 0.348 0.348 0.000 1 1 no 0.000 0 0
1 22 GLU QG 103 no 100.0 98.6 0.650 0.659 0.009 3 3 no 0.157 0 0
1 23 PRO QB 12 yes 100.0 63.3 5.509 8.698 3.189 19 8 no 0.524 0 4
1 23 PRO QD 78 yes 100.0 84.9 3.361 3.961 0.600 5 3 yes 0.545 0 32
1 23 PRO QG 84 yes 100.0 97.5 3.486 3.575 0.089 4 1 no 0.475 0 0
1 25 TRP QB 95 yes 100.0 91.2 0.862 0.945 0.083 3 0 no 0.554 0 4
1 26 LEU QB 48 yes 100.0 89.1 2.404 2.697 0.293 8 2 no 0.512 0 10
1 26 LEU QD 7 no 100.0 99.1 35.493 35.825 0.331 24 5 no 0.361 0 0
1 28 ASP QB 76 yes 100.0 100.0 1.507 1.507 0.000 5 2 no 0.024 0 0
1 29 VAL QG 11 no 100.0 96.2 30.094 31.283 1.189 19 8 no 0.522 0 3
1 30 PRO QB 109 yes 100.0 100.0 1.901 1.901 0.000 2 0 no 0.000 0 0
1 30 PRO QD 54 yes 100.0 98.0 8.491 8.662 0.172 7 2 no 0.000 0 0
1 30 PRO QG 72 yes 100.0 99.9 2.848 2.851 0.002 5 0 no 0.081 0 0
1 33 MET QB 124 yes 100.0 100.0 2.143 2.143 0.000 1 0 no 0.000 0 0
1 33 MET QG 47 yes 100.0 98.4 5.557 5.649 0.093 8 2 no 0.321 0 0
1 34 GLU QB 94 yes 100.0 100.0 3.403 3.403 0.000 3 0 no 0.000 0 0
1 34 GLU QG 71 yes 100.0 99.9 2.071 2.073 0.002 5 0 no 0.059 0 0
1 35 PHE QB 93 yes 100.0 97.8 1.262 1.290 0.028 3 0 no 0.409 0 0
1 36 ILE QG 51 yes 100.0 89.0 5.165 5.804 0.639 8 3 yes 0.612 0 50
1 40 GLU QB 101 yes 100.0 100.0 2.518 2.518 0.000 3 1 no 0.012 0 0
1 41 VAL QG 14 no 100.0 87.3 21.268 24.349 3.081 17 5 yes 0.609 0 50
1 43 VAL QG 15 no 100.0 96.0 27.586 28.743 1.156 17 6 yes 0.557 0 61
1 44 ILE QG 22 yes 100.0 25.6 11.707 45.747 34.040 14 8 yes 6.031 50 54
1 45 GLY QA 26 yes 100.0 78.7 2.153 2.734 0.581 13 7 no 0.484 0 0
1 46 PHE QB 20 yes 100.0 91.1 7.570 8.308 0.738 15 3 no 0.479 0 0
1 47 PHE QB 23 yes 100.0 93.9 2.210 2.354 0.144 13 4 no 0.342 0 0
1 48 GLN QB 114 no 96.0 60.6 0.015 0.025 0.010 2 1 no 0.178 0 0
1 48 GLN QG 100 yes 100.0 100.0 2.894 2.894 0.000 3 1 no 0.000 0 0
1 49 ASP QB 86 yes 100.0 99.7 6.945 6.965 0.021 4 2 no 0.079 0 0
1 50 LEU QB 92 yes 100.0 99.9 3.346 3.349 0.003 3 0 no 0.074 0 0
1 50 LEU QD 25 no 100.0 98.9 26.673 26.973 0.300 13 6 no 0.302 0 0
1 51 GLU QB 123 yes 100.0 100.0 0.681 0.681 0.000 1 0 no 0.000 0 0
1 51 GLU QG 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 52 ILE QG 56 yes 100.0 53.0 3.724 7.029 3.305 7 4 yes 0.662 0 50
1 53 PRO QB 59 yes 100.0 90.4 2.169 2.400 0.231 6 0 no 0.501 0 2
1 53 PRO QD 70 yes 100.0 100.0 1.634 1.634 0.000 5 0 no 0.000 0 0
1 53 PRO QG 108 yes 100.0 100.0 1.237 1.237 0.000 2 0 no 0.000 0 0
1 55 VAL QG 8 no 100.0 98.2 46.935 47.798 0.862 24 6 no 0.352 0 0
1 56 PRO QB 64 yes 100.0 95.5 5.693 5.958 0.265 6 2 no 0.064 0 0
1 56 PRO QD 37 yes 100.0 95.2 5.216 5.476 0.261 9 0 no 0.469 0 0
1 56 PRO QG 122 yes 100.0 100.0 1.466 1.466 0.000 1 0 no 0.000 0 0
1 57 ILE QG 35 yes 100.0 87.9 9.846 11.208 1.362 10 2 no 0.291 0 0
1 58 LEU QB 19 yes 100.0 61.2 1.747 2.856 1.109 16 6 no 0.498 0 0
1 58 LEU QD 6 no 100.0 97.0 59.137 60.939 1.801 25 15 yes 0.595 0 50
1 59 HIS QB 61 yes 100.0 99.5 7.712 7.754 0.042 6 1 no 0.248 0 0
1 60 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 MET QB 29 yes 100.0 38.5 6.538 17.004 10.465 12 5 yes 1.300 49 98
1 61 MET QG 30 yes 100.0 98.5 7.633 7.751 0.118 12 8 no 0.311 0 0
1 62 VAL QG 3 no 100.0 84.6 52.473 62.045 9.572 31 13 yes 0.607 0 110
1 63 GLN QB 107 yes 100.0 98.3 1.548 1.574 0.026 2 0 no 0.160 0 0
1 63 GLN QG 106 yes 100.0 100.0 3.010 3.010 0.000 2 0 no 0.041 0 0
1 64 LYS QB 44 yes 100.0 82.6 1.432 1.734 0.302 8 1 no 0.474 0 0
1 64 LYS QD 67 yes 100.0 91.6 8.769 9.578 0.809 6 4 no 0.430 0 0
1 64 LYS QE 99 yes 100.0 100.0 4.109 4.109 0.000 3 1 no 0.021 0 0
1 64 LYS QG 58 yes 100.0 98.7 2.717 2.753 0.035 6 0 no 0.214 0 0
1 65 PHE QB 63 yes 100.0 99.5 6.123 6.151 0.028 6 2 no 0.124 0 0
1 66 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 66 PRO QD 69 yes 100.0 83.6 2.215 2.650 0.435 5 0 yes 0.648 0 50
1 66 PRO QG 113 yes 100.0 100.0 2.110 2.111 0.001 2 1 no 0.042 0 0
1 67 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 68 VAL QG 5 no 100.0 83.7 48.666 58.155 9.488 27 6 yes 3.031 50 150
1 69 SER QB 68 no 100.0 16.2 3.254 20.101 16.848 5 0 yes 4.550 50 50
1 70 PHE QB 50 yes 100.0 93.6 4.445 4.747 0.302 8 3 no 0.489 0 0
1 71 GLY QA 18 yes 100.0 79.0 9.912 12.540 2.628 16 6 no 0.508 0 3
1 72 ILE QG 21 yes 100.0 90.3 5.787 6.407 0.620 14 5 no 0.455 0 0
1 73 SER QB 24 yes 100.0 90.7 9.764 10.764 1.000 13 6 no 0.472 0 0
1 75 ASP QB 46 yes 100.0 100.0 2.876 2.876 0.000 8 2 no 0.000 0 0
1 77 GLU QB 91 yes 100.0 88.8 2.272 2.558 0.285 3 0 yes 0.556 0 50
1 77 GLU QG 119 no 100.0 99.9 0.028 0.028 0.000 1 0 no 0.656 0 3
1 78 VAL QG 10 no 100.0 86.1 39.073 45.357 6.284 22 8 yes 1.701 50 50
1 79 LEU QB 90 yes 100.0 100.0 0.765 0.765 0.000 3 0 no 0.000 0 0
1 79 LEU QD 9 no 100.0 93.3 25.276 27.101 1.825 24 10 no 0.489 0 0
1 81 HIS QB 98 yes 98.0 99.9 0.433 0.434 0.001 3 1 no 0.165 0 0
1 82 TYR QB 40 yes 100.0 99.0 3.063 3.093 0.030 9 3 no 0.165 0 0
1 83 ASN QB 112 yes 100.0 95.2 1.988 2.088 0.100 2 1 no 0.377 0 0
1 84 ILE QG 17 no 56.0 1.0 0.013 1.308 1.295 16 5 yes 0.622 0 95
1 86 GLY QA 89 yes 100.0 85.2 1.780 2.090 0.310 3 0 yes 0.602 0 50
1 87 ASN QB 43 yes 98.0 43.1 0.130 0.302 0.172 8 1 no 0.448 0 0
1 89 ILE QG 16 yes 100.0 85.9 9.889 11.509 1.620 17 8 no 0.550 0 5
1 90 CYS QB 45 yes 100.0 100.0 9.239 9.240 0.001 8 2 no 0.051 0 0
1 91 LEU QB 52 yes 100.0 93.6 5.784 6.177 0.393 8 4 no 0.257 0 0
1 91 LEU QD 2 no 100.0 85.9 58.996 68.666 9.670 33 12 yes 1.540 50 100
1 92 PHE QB 49 yes 100.0 95.0 5.298 5.575 0.276 8 3 no 0.508 0 3
1 93 ARG QB 36 yes 100.0 85.4 6.258 7.329 1.071 10 6 no 0.455 0 0
1 93 ARG QD 87 yes 100.0 74.5 0.117 0.157 0.040 4 3 no 0.000 0 0
1 93 ARG QG 62 yes 100.0 99.5 9.812 9.858 0.046 6 2 no 0.391 0 0
1 94 LEU QB 88 yes 100.0 100.0 2.391 2.391 0.000 3 0 no 0.029 0 0
1 94 LEU QD 31 no 100.0 95.2 15.826 16.631 0.805 11 2 no 0.502 0 1
1 95 VAL QG 42 no 100.0 85.2 27.711 32.508 4.797 9 6 no 0.475 0 0
1 96 ASP QB 66 yes 98.0 99.0 5.559 5.615 0.055 6 4 no 0.543 0 1
1 97 ASN QB 118 no 68.0 46.1 0.100 0.217 0.117 1 0 no 0.803 0 21
1 98 GLU QB 80 no 78.0 45.2 0.033 0.072 0.039 5 5 no 0.391 0 0
1 98 GLU QG 97 no 100.0 100.0 0.069 0.069 0.000 3 1 no 0.543 0 1
1 99 GLN QB 105 yes 100.0 100.0 0.303 0.303 0.000 2 0 no 0.000 0 0
1 99 GLN QG 41 yes 100.0 80.2 10.186 12.704 2.518 9 4 no 0.507 0 2
1 100 LEU QB 83 yes 100.0 100.0 0.706 0.706 0.000 4 1 no 0.000 0 0
1 100 LEU QD 28 no 100.0 93.7 12.481 13.320 0.839 12 4 no 0.466 0 0
1 101 ASN QB 60 yes 100.0 87.7 5.252 5.991 0.739 6 1 yes 0.762 0 48
1 102 LEU QB 75 yes 100.0 99.5 1.753 1.763 0.009 5 2 no 0.133 0 0
1 102 LEU QD 4 no 100.0 98.3 39.097 39.785 0.688 30 11 yes 0.598 0 83
1 103 GLU QB 82 no 84.0 26.8 0.099 0.368 0.269 4 1 no 0.601 0 13
1 103 GLU QG 81 yes 100.0 99.9 1.986 1.988 0.002 4 0 no 0.059 0 0
1 106 ASP QB 77 yes 100.0 96.7 3.438 3.555 0.117 5 3 no 0.367 0 0
1 107 ILE QG 34 yes 100.0 91.5 1.825 1.996 0.170 10 2 no 0.000 0 0
1 110 ILE QG 39 yes 100.0 85.0 1.207 1.420 0.213 9 3 no 0.397 0 0
1 111 ASP QB 74 yes 100.0 49.3 0.295 0.599 0.304 5 1 yes 0.630 0 44
1 114 LYS QB 33 yes 100.0 93.7 3.608 3.850 0.242 11 7 yes 0.644 0 53
1 114 LYS QD 79 yes 90.0 29.2 0.248 0.848 0.601 5 4 no 0.485 0 0
1 114 LYS QE 111 yes 98.0 88.4 0.191 0.216 0.025 2 1 no 0.467 0 0
1 114 LYS QG 55 yes 100.0 97.0 3.624 3.735 0.111 7 4 no 0.045 0 0
1 115 LEU QB 32 yes 100.0 93.9 3.381 3.602 0.220 11 6 yes 0.702 0 50
1 115 LEU QD 1 no 100.0 96.1 73.864 76.851 2.987 34 14 yes 0.622 0 158
1 116 SER QB 96 yes 100.0 97.4 2.971 3.051 0.081 3 1 no 0.426 0 0
1 117 ARG QB 53 yes 100.0 70.8 2.332 3.293 0.961 7 1 yes 0.578 0 50
1 117 ARG QD 73 yes 100.0 99.9 2.511 2.514 0.003 5 1 no 0.077 0 0
1 117 ARG QG 104 yes 100.0 100.0 2.381 2.381 0.000 2 0 no 0.005 0 0
1 118 PHE QB 85 yes 100.0 98.7 6.727 6.818 0.091 4 2 no 0.288 0 0
1 119 ILE QG 38 yes 100.0 83.3 1.458 1.749 0.292 9 3 no 0.494 0 0
1 120 GLU QB 57 yes 100.0 99.9 8.937 8.942 0.005 6 0 no 0.076 0 0
1 121 ILE QG 65 yes 100.0 98.9 3.408 3.448 0.040 6 3 no 0.241 0 0
1 122 ASN QB 13 yes 100.0 65.5 10.439 15.935 5.496 18 7 yes 0.615 0 52
1 123 SER QB 27 yes 100.0 87.8 5.715 6.512 0.797 12 4 yes 0.771 0 50
1 124 LEU QB 102 yes 100.0 92.9 4.731 5.090 0.359 3 3 no 0.453 0 0
1 124 LEU QD 117 no 100.0 100.0 2.493 2.493 0.000 1 0 no 0.000 0 0
stop_
save_
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