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 |
|
|
638812 |
5zsy   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5zsy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 39
_Stereo_assign_list.Swap_percentage 33.1
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 26.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 87.669
_Stereo_assign_list.Total_e_high_states 353.950
_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 3 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 ASP QB 44 yes 80.0 86.8 0.327 0.377 0.050 10 0 no 0.520 0 1
1 6 ILE QG 52 yes 100.0 99.6 1.809 1.816 0.007 10 3 no 0.104 0 0
1 7 ILE QG 19 no 45.0 78.0 0.755 0.968 0.213 15 0 yes 0.699 0 11
1 8 LEU QB 51 yes 100.0 99.8 0.614 0.615 0.001 10 3 no 0.000 0 0
1 8 LEU QD 106 no 55.0 26.7 0.767 2.874 2.106 4 2 yes 1.508 11 22
1 9 ARG QB 18 yes 100.0 96.8 0.656 0.677 0.021 17 10 no 0.093 0 0
1 9 ARG QD 96 yes 85.0 84.8 3.239 3.817 0.578 5 5 no 0.759 0 3
1 9 ARG QG 78 no 70.0 24.6 0.358 1.456 1.098 7 3 yes 1.419 6 12
1 10 ASN QB 12 no 100.0 64.4 1.788 2.774 0.987 18 8 no 0.100 0 0
1 10 ASN QD 5 no 100.0 62.0 7.221 11.655 4.434 21 10 no 0.109 0 0
1 11 LEU QB 17 no 100.0 99.9 3.081 3.084 0.003 17 9 no 0.079 0 0
1 11 LEU QD 3 no 40.0 19.9 1.840 9.250 7.410 28 11 yes 2.564 61 110
1 12 ASN QB 31 no 90.0 60.1 0.835 1.390 0.555 13 6 yes 1.706 4 6
1 12 ASN QD 9 no 95.0 68.6 2.375 3.460 1.086 19 9 no 0.818 0 2
1 13 PRO QB 37 no 100.0 70.8 0.765 1.080 0.315 12 7 no 0.500 0 0
1 13 PRO QD 103 no 100.0 99.8 0.871 0.873 0.002 4 0 no 0.075 0 0
1 13 PRO QG 89 yes 100.0 99.3 0.753 0.758 0.005 5 0 no 0.080 0 0
1 14 HIS QB 102 no 100.0 100.0 0.057 0.057 0.000 4 0 no 0.314 0 0
1 15 SER QB 32 no 75.0 27.9 0.210 0.752 0.542 13 8 no 0.364 0 0
1 17 MET QB 29 no 55.0 12.7 0.243 1.916 1.673 14 7 yes 1.025 1 4
1 17 MET QG 20 no 70.0 22.8 0.847 3.716 2.869 15 5 yes 1.221 2 4
1 18 ASP QB 101 yes 100.0 99.0 0.220 0.222 0.002 4 0 no 0.096 0 0
1 19 SER QB 100 no 60.0 58.1 0.122 0.210 0.088 4 0 no 0.680 0 3
1 20 ILE QG 67 no 100.0 99.8 1.925 1.930 0.005 8 2 no 0.097 0 0
1 21 LEU QB 43 yes 90.0 96.1 1.852 1.926 0.075 11 4 no 0.838 0 2
1 21 LEU QD 7 no 70.0 48.3 7.091 14.696 7.605 21 11 yes 3.567 83 127
1 24 LEU QB 50 yes 100.0 99.8 1.305 1.308 0.003 10 3 no 0.079 0 0
1 24 LEU QD 53 no 75.0 87.0 2.209 2.538 0.329 10 5 no 0.793 0 5
1 26 PRO QB 80 no 100.0 97.1 0.059 0.061 0.002 6 0 no 0.085 0 0
1 26 PRO QD 45 no 100.0 96.5 0.502 0.521 0.018 10 1 no 0.298 0 0
1 26 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 TYR QB 41 no 90.0 52.9 0.618 1.167 0.549 11 3 yes 1.662 3 6
1 29 VAL QG 71 no 100.0 99.9 1.031 1.033 0.001 7 0 no 0.074 0 0
1 30 LEU QB 54 no 100.0 72.7 1.892 2.604 0.712 10 6 no 0.064 0 0
1 30 LEU QD 14 no 50.0 8.6 0.912 10.560 9.647 18 9 yes 2.021 39 71
1 31 SER QB 74 no 65.0 86.0 2.015 2.343 0.328 7 2 no 0.981 0 14
1 32 SER QB 92 no 70.0 19.9 0.330 1.659 1.329 5 1 no 0.460 0 0
1 33 SER QB 108 no 45.0 1.5 0.000 0.024 0.024 3 0 no 0.309 0 0
1 34 ASN QB 16 yes 100.0 78.6 0.841 1.069 0.229 17 8 no 0.749 0 1
1 34 ASN QD 15 yes 100.0 21.1 0.973 4.615 3.642 17 7 yes 1.839 14 19
1 35 VAL QG 10 no 100.0 100.0 21.290 21.299 0.010 18 6 no 0.100 0 0
1 36 ARG QB 99 no 65.0 100.0 0.186 0.186 0.000 4 0 no 0.025 0 0
1 36 ARG QD 79 no 55.0 52.8 0.567 1.073 0.507 6 0 yes 1.128 2 11
1 36 ARG QG 88 no 35.0 66.7 0.001 0.002 0.001 5 0 no 0.071 0 0
1 37 VAL QG 1 yes 100.0 97.0 23.427 24.151 0.724 32 9 yes 1.282 6 17
1 38 ILE QG 87 yes 100.0 99.9 2.016 2.017 0.001 5 0 no 0.075 0 0
1 39 LYS QB 49 no 70.0 40.6 0.221 0.545 0.324 10 3 yes 0.967 0 13
1 39 LYS QG 83 no 80.0 89.6 0.048 0.053 0.006 6 2 no 0.076 0 0
1 40 ASP QB 23 no 100.0 99.8 3.199 3.205 0.005 14 0 no 0.090 0 0
1 41 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 LYS QG 86 no 35.0 61.5 0.021 0.035 0.013 5 0 no 0.422 0 0
1 42 GLN QB 85 no 95.0 98.5 0.424 0.430 0.007 5 0 no 0.098 0 0
1 42 GLN QE 112 no 65.0 82.0 0.303 0.369 0.067 2 0 yes 1.495 2 7
1 44 GLN QB 115 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.000 0 0
1 44 GLN QE 82 no 80.0 15.9 0.002 0.014 0.012 6 1 no 0.286 0 0
1 44 GLN QG 81 no 100.0 99.8 0.770 0.772 0.002 6 1 no 0.071 0 0
1 45 LEU QB 62 yes 100.0 99.9 4.335 4.338 0.004 9 4 no 0.168 0 0
1 45 LEU QD 8 yes 100.0 99.8 6.887 6.904 0.017 19 5 no 0.120 0 0
1 46 ASN QB 34 no 45.0 26.8 0.323 1.206 0.883 12 5 yes 1.284 7 18
1 46 ASN QD 4 no 50.0 7.0 0.156 2.237 2.081 25 15 no 0.510 0 1
1 47 ARG QB 24 yes 100.0 77.1 2.923 3.794 0.871 14 1 yes 1.632 9 9
1 48 GLY QA 77 no 100.0 99.9 2.443 2.445 0.001 7 3 no 0.067 0 0
1 49 PHE QB 47 yes 100.0 64.1 2.042 3.184 1.142 10 2 yes 1.645 6 6
1 51 PHE QB 73 yes 100.0 99.0 0.896 0.904 0.009 7 1 no 0.098 0 0
1 52 ILE QG 25 no 100.0 87.9 4.713 5.362 0.649 14 3 no 0.084 0 0
1 53 GLN QB 91 yes 90.0 94.0 0.127 0.135 0.008 5 1 no 0.176 0 0
1 53 GLN QE 40 yes 100.0 99.6 0.374 0.376 0.002 11 2 no 0.082 0 0
1 54 LEU QB 28 yes 100.0 99.3 0.229 0.231 0.002 14 6 no 0.080 0 0
1 54 LEU QD 6 yes 95.0 91.5 8.125 8.883 0.757 21 11 no 0.749 0 1
1 55 SER QB 39 no 100.0 73.7 1.372 1.861 0.489 11 2 yes 1.520 2 2
1 57 ILE QG 65 no 95.0 88.2 0.068 0.077 0.009 8 0 no 0.372 0 0
1 58 GLU QB 35 no 95.0 99.5 0.482 0.485 0.003 12 6 no 0.151 0 0
1 58 GLU QG 59 yes 100.0 99.3 2.013 2.027 0.014 9 2 no 0.404 0 0
1 61 GLN QB 72 no 100.0 99.7 0.247 0.247 0.001 7 1 no 0.045 0 0
1 61 GLN QE 84 no 95.0 99.6 1.112 1.116 0.004 5 0 no 0.092 0 0
1 61 GLN QG 58 yes 95.0 93.8 0.362 0.386 0.024 9 1 no 0.611 0 1
1 62 LEU QB 56 no 60.0 45.5 0.154 0.339 0.185 9 0 yes 1.092 2 8
1 62 LEU QD 46 no 50.0 23.9 1.327 5.549 4.221 10 2 yes 2.793 28 42
1 63 LEU QB 30 yes 100.0 89.4 6.082 6.802 0.720 13 5 yes 1.555 6 12
1 63 LEU QD 2 no 90.0 62.1 8.701 14.014 5.313 29 16 yes 1.667 4 11
1 64 GLN QB 69 no 100.0 99.8 3.987 3.995 0.007 8 4 no 0.081 0 0
1 64 GLN QE 105 no 100.0 98.6 3.668 3.720 0.052 4 2 no 0.079 0 0
1 64 GLN QG 61 no 55.0 61.3 0.467 0.762 0.294 9 4 yes 1.352 4 11
1 65 ILE QG 57 yes 100.0 100.0 1.138 1.139 0.000 9 1 no 0.070 0 0
1 66 LEU QB 68 yes 100.0 99.9 1.383 1.384 0.001 8 3 no 0.071 0 0
1 66 LEU QD 22 yes 80.0 82.0 4.853 5.918 1.065 15 6 yes 1.315 9 22
1 67 GLN QB 90 no 100.0 98.6 0.148 0.150 0.002 5 1 no 0.078 0 0
1 67 GLN QE 11 no 35.0 5.4 0.052 0.959 0.907 18 8 no 0.102 0 0
1 67 GLN QG 21 no 90.0 59.4 0.778 1.309 0.531 15 6 no 0.102 0 0
1 69 LEU QB 94 no 15.0 100.0 0.010 0.010 0.000 5 2 no 0.000 0 0
1 69 LEU QD 33 no 60.0 76.5 5.545 7.252 1.707 12 4 yes 2.719 30 36
1 71 PRO QB 95 no 100.0 99.7 0.445 0.446 0.001 5 4 no 0.109 0 0
1 71 PRO QD 114 no 85.0 1.0 0.069 6.624 6.555 2 2 no 0.231 0 0
1 72 PRO QB 107 yes 100.0 99.2 1.158 1.167 0.010 3 0 no 0.112 0 0
1 72 PRO QD 60 yes 100.0 98.3 0.154 0.157 0.003 9 4 no 0.101 0 0
1 72 PRO QG 111 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 76 yes 95.0 97.4 0.148 0.152 0.004 7 3 no 0.255 0 0
1 73 LEU QD 66 no 60.0 69.2 2.227 3.220 0.993 8 2 yes 2.247 20 28
1 75 ILE QG 55 yes 100.0 99.4 0.958 0.964 0.006 9 0 no 0.091 0 0
1 76 ASP QB 36 yes 100.0 98.1 2.603 2.653 0.050 12 7 no 0.107 0 0
1 77 GLY QA 98 no 100.0 99.8 2.469 2.473 0.004 4 0 no 0.083 0 0
1 78 LYS QB 48 yes 100.0 93.5 0.675 0.722 0.047 10 3 no 0.957 0 1
1 78 LYS QD 70 yes 100.0 99.7 3.029 3.038 0.009 8 5 no 0.094 0 0
1 78 LYS QE 104 no 75.0 65.7 0.112 0.171 0.059 4 2 no 0.957 0 1
1 78 LYS QG 38 yes 90.0 78.1 1.860 2.382 0.522 12 8 yes 1.186 2 4
1 81 ASN QB 13 yes 100.0 69.8 3.264 4.679 1.415 18 9 yes 1.264 2 3
1 81 ASN QD 27 no 100.0 20.9 0.763 3.660 2.897 14 6 yes 1.725 3 5
1 82 VAL QG 26 yes 100.0 98.8 10.596 10.722 0.125 14 6 no 0.072 0 0
1 83 GLU QB 64 no 95.0 41.8 0.088 0.211 0.123 8 0 no 0.478 0 0
1 83 GLU QG 63 no 40.0 41.4 0.115 0.279 0.163 8 0 no 0.827 0 8
1 84 PHE QB 75 no 100.0 100.0 0.087 0.087 0.000 7 3 no 0.330 0 0
1 84 PHE QD 42 no 100.0 95.4 47.699 50.011 2.312 11 4 no 0.097 0 0
1 84 PHE QE 110 no 100.0 99.9 1.463 1.464 0.001 2 0 no 0.076 0 0
1 86 LYS QB 93 yes 100.0 98.6 2.350 2.383 0.033 5 2 no 0.548 0 1
1 86 LYS QE 113 no 35.0 28.1 0.012 0.043 0.031 2 1 no 0.548 0 1
1 87 GLY QA 109 no 70.0 55.1 0.064 0.116 0.052 2 0 no 0.486 0 0
1 88 SER QB 97 no 60.0 89.6 0.544 0.607 0.063 4 0 yes 1.507 4 11
stop_
save_
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