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 |
|
|
399314 |
1u2n   |
6268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1u2n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 111
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 5.4
_Stereo_assign_list.Deassign_count 35
_Stereo_assign_list.Deassign_percentage 31.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 183.974
_Stereo_assign_list.Total_e_high_states 440.261
_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 GLY QA 60 yes 100.0 96.0 0.386 0.402 0.016 3 2 no 0.206 0 0
1 4 PRO QD 42 no 60.0 65.7 0.780 1.187 0.407 4 2 no 0.179 0 0
1 4 PRO QG 104 no 100.0 100.0 0.601 0.601 0.000 1 0 no 0.000 0 0
1 7 ASP QB 3 no 70.0 11.8 0.097 0.827 0.729 10 4 yes 1.134 10 16
1 8 PRO QB 59 no 100.0 99.7 0.474 0.476 0.002 3 2 no 0.135 0 0
1 8 PRO QD 16 no 65.0 75.2 0.233 0.310 0.077 7 2 no 0.086 0 0
1 8 PRO QG 111 no 100.0 79.3 3.065 3.866 0.802 1 1 yes 0.772 0 18
1 9 GLU QB 103 no 20.0 79.7 0.039 0.049 0.010 1 0 no 0.188 0 0
1 9 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LYS QB 58 no 100.0 86.6 4.867 5.622 0.755 3 2 no 0.504 0 1
1 11 ARG QB 56 no 100.0 88.5 6.191 6.996 0.805 3 1 yes 1.011 3 20
1 11 ARG QD 76 no 75.0 93.3 0.094 0.100 0.007 2 0 no 0.138 0 0
1 11 ARG QG 40 no 100.0 99.9 0.438 0.438 0.001 4 1 no 0.066 0 0
1 12 LYS QB 84 no 100.0 100.0 0.940 0.940 0.000 2 1 no 0.000 0 0
1 12 LYS QD 39 no 100.0 99.5 2.936 2.951 0.015 4 1 no 0.168 0 0
1 12 LYS QE 101 no 5.0 95.3 0.004 0.004 0.000 1 0 no 0.062 0 0
1 12 LYS QG 18 no 95.0 90.4 0.014 0.016 0.002 6 1 no 0.212 0 0
1 13 LEU QD 41 no 100.0 99.9 4.625 4.628 0.004 4 2 no 0.082 0 0
1 14 ILE QG 52 no 75.0 86.4 0.087 0.100 0.014 3 0 no 0.347 0 0
1 15 GLN QB 43 no 65.0 8.8 1.125 12.751 11.626 4 3 yes 4.785 36 38
1 15 GLN QG 7 no 100.0 98.9 4.635 4.688 0.053 9 5 no 0.405 0 0
1 16 GLN QB 57 no 100.0 96.5 1.059 1.096 0.038 3 2 no 0.405 0 0
1 17 GLN QB 28 no 100.0 95.4 1.162 1.218 0.055 5 1 no 0.231 0 0
1 17 GLN QG 100 no 100.0 99.1 2.395 2.418 0.023 1 0 no 0.253 0 0
1 18 LEU QD 12 no 40.0 4.9 0.260 5.345 5.086 8 5 yes 2.583 24 58
1 19 VAL QG 19 no 100.0 100.0 2.471 2.472 0.001 6 2 no 0.066 0 0
1 21 LEU QB 5 no 100.0 98.4 2.187 2.221 0.035 9 1 no 0.299 0 0
1 21 LEU QD 36 no 100.0 100.0 13.209 13.216 0.006 4 0 no 0.146 0 0
1 22 LEU QB 31 no 100.0 97.5 0.779 0.799 0.020 5 2 no 0.160 0 0
1 22 LEU QD 99 no 45.0 99.8 0.295 0.295 0.001 1 0 no 0.104 0 0
1 25 HIS QB 83 no 85.0 84.7 0.046 0.055 0.008 2 1 no 0.143 0 0
1 26 LYS QB 75 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.094 0 0
1 26 LYS QD 110 no 100.0 95.8 0.272 0.284 0.012 1 1 no 0.160 0 0
1 26 LYS QE 109 no 95.0 100.0 0.366 0.366 0.000 1 1 no 0.000 0 0
1 26 LYS QG 85 no 100.0 94.5 4.860 5.141 0.281 2 2 no 0.090 0 0
1 27 CYS QB 10 no 90.0 69.8 0.888 1.274 0.385 8 4 yes 1.747 12 22
1 29 ARG QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 ARG QG 74 no 70.0 99.3 0.303 0.305 0.002 2 0 no 0.115 0 0
1 30 ARG QD 21 no 100.0 90.5 5.093 5.627 0.534 6 4 yes 1.125 1 17
1 31 GLU QB 55 no 100.0 84.5 2.853 3.375 0.522 3 1 no 0.440 0 0
1 31 GLU QG 23 no 100.0 52.5 9.518 18.122 8.604 5 0 yes 6.011 19 47
1 34 ASN QB 51 yes 80.0 29.6 0.749 2.532 1.784 3 0 yes 3.708 6 7
1 35 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLU QB 27 no 70.0 4.9 0.955 19.517 18.562 5 1 yes 4.318 39 44
1 36 GLU QG 72 no 35.0 94.8 0.013 0.013 0.001 2 0 no 0.087 0 0
1 37 VAL QG 97 no 100.0 84.1 5.486 6.520 1.034 1 0 yes 2.263 4 10
1 38 ARG QB 26 no 70.0 9.7 1.781 18.319 16.538 5 1 yes 5.753 34 49
1 38 ARG QD 71 no 50.0 11.2 0.048 0.430 0.382 2 0 yes 1.550 3 8
1 38 ARG QG 50 yes 80.0 25.0 1.352 5.418 4.066 3 0 yes 3.472 18 27
1 40 CYS QB 38 no 75.0 19.3 2.476 12.829 10.353 4 1 yes 3.916 18 21
1 41 SER QB 96 no 45.0 15.4 1.418 9.221 7.803 1 0 yes 4.140 18 19
1 45 CYS QB 54 no 100.0 86.0 5.520 6.421 0.901 3 1 yes 1.128 8 20
1 46 ARG QB 82 no 100.0 81.0 3.844 4.745 0.901 2 1 yes 1.006 2 20
1 46 ARG QD 108 no 40.0 100.0 0.130 0.130 0.000 1 1 no 0.000 0 0
1 46 ARG QG 107 no 25.0 94.5 0.033 0.035 0.002 1 1 no 0.100 0 0
1 48 MET QB 30 no 70.0 46.1 0.545 1.184 0.638 5 2 yes 1.116 8 11
1 49 LYS QB 33 no 100.0 90.5 6.091 6.730 0.640 5 3 no 0.461 0 0
1 49 LYS QD 70 no 100.0 78.4 0.904 1.153 0.249 2 0 no 0.926 0 8
1 49 LYS QE 44 yes 100.0 38.2 3.944 10.328 6.384 4 4 yes 2.904 15 18
1 50 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 VAL QG 1 no 100.0 99.9 9.026 9.038 0.012 24 6 no 0.146 0 0
1 52 LEU QB 22 no 10.0 98.9 0.069 0.069 0.001 5 0 no 0.077 0 0
1 52 LEU QD 15 no 100.0 100.0 6.074 6.074 0.000 7 1 no 0.042 0 0
1 54 HIS QB 13 yes 95.0 75.1 0.235 0.314 0.078 7 0 no 0.469 0 0
1 55 MET QB 2 no 100.0 82.3 5.381 6.536 1.155 13 2 yes 1.250 8 34
1 55 MET QG 95 no 100.0 100.0 1.068 1.068 0.000 1 0 no 0.028 0 0
1 57 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 CYS QB 35 no 45.0 99.5 0.111 0.111 0.001 4 0 no 0.073 0 0
1 59 GLN QB 68 no 75.0 29.5 0.109 0.371 0.262 2 0 yes 1.150 1 10
1 59 GLN QG 93 no 95.0 95.6 2.142 2.240 0.099 1 0 yes 1.042 1 1
1 62 LYS QB 92 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 CYS QB 17 no 25.0 1.1 0.008 0.752 0.744 6 0 yes 1.078 4 15
1 66 VAL QG 25 no 100.0 99.8 4.032 4.038 0.006 5 1 no 0.111 0 0
1 68 HIS QB 20 no 60.0 99.3 0.421 0.424 0.003 6 4 no 0.101 0 0
1 69 CYS QB 14 no 100.0 100.0 1.559 1.559 0.000 7 1 no 0.000 0 0
1 72 SER QB 9 no 75.0 70.8 2.123 2.997 0.875 8 3 yes 1.049 2 15
1 73 ARG QB 67 no 100.0 99.2 0.094 0.095 0.001 2 0 no 0.067 0 0
1 73 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 ARG QG 53 no 100.0 80.6 4.842 6.008 1.166 3 1 yes 1.120 20 20
1 74 GLN QB 49 no 90.0 100.0 2.706 2.707 0.001 3 0 no 0.103 0 0
1 74 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ILE QG 24 no 85.0 83.0 2.707 3.263 0.556 5 1 no 0.427 0 0
1 76 ILE QG 48 no 95.0 88.7 0.029 0.032 0.004 3 0 no 0.227 0 0
1 77 SER QB 90 no 100.0 100.0 0.689 0.689 0.000 1 0 no 0.041 0 0
1 78 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 80 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 LYS QD 64 no 100.0 100.0 4.200 4.201 0.001 2 0 no 0.060 0 0
1 80 LYS QE 63 no 65.0 95.4 0.132 0.138 0.006 2 0 no 0.109 0 0
1 80 LYS QG 88 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 81 ASN QB 47 no 90.0 95.4 0.101 0.106 0.005 3 0 no 0.085 0 0
1 84 ARG QB 87 yes 85.0 26.7 0.678 2.540 1.862 1 0 yes 3.054 5 7
1 84 ARG QD 81 no 45.0 4.9 0.485 9.908 9.424 2 1 yes 4.603 25 27
1 86 ASP QB 37 no 100.0 66.3 2.415 3.640 1.225 4 1 yes 1.454 14 18
1 88 PRO QB 80 no 100.0 41.9 13.061 31.139 18.078 2 1 yes 6.447 37 40
1 88 PRO QD 34 no 100.0 98.9 3.616 3.656 0.040 4 0 no 0.284 0 0
1 88 PRO QG 86 no 100.0 42.1 9.875 23.461 13.586 1 0 yes 6.458 20 20
1 89 VAL QG 11 no 100.0 99.5 2.241 2.253 0.012 8 5 no 0.162 0 0
1 90 CYS QB 6 no 85.0 49.0 7.753 15.835 8.082 9 3 yes 5.225 22 31
1 91 LEU QB 61 no 50.0 98.1 0.100 0.102 0.002 3 3 no 0.091 0 0
1 91 LEU QD 32 no 100.0 98.6 2.030 2.058 0.029 5 3 no 0.145 0 0
1 92 PRO QB 46 no 100.0 98.0 1.330 1.357 0.027 3 0 no 0.154 0 0
1 92 PRO QD 4 no 100.0 84.4 0.074 0.087 0.014 10 5 no 0.162 0 0
1 92 PRO QG 79 no 100.0 56.9 26.046 45.779 19.733 2 1 yes 4.952 36 38
1 93 LEU QB 29 no 60.0 72.6 0.393 0.541 0.148 5 2 no 0.347 0 0
1 93 LEU QD 8 no 100.0 90.5 12.611 13.931 1.320 8 2 yes 1.252 3 38
1 94 LYS QB 78 no 100.0 100.0 3.986 3.986 0.000 2 1 no 0.025 0 0
1 94 LYS QD 77 no 100.0 55.4 5.267 9.508 4.240 2 1 yes 3.415 14 16
1 94 LYS QE 106 no 20.0 97.8 0.045 0.046 0.001 1 1 no 0.074 0 0
1 94 LYS QG 105 no 100.0 100.0 0.026 0.026 0.000 1 1 no 0.211 0 0
1 95 ASN QB 45 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.100 0 0
1 98 ASP QB 62 no 100.0 99.8 1.463 1.465 0.002 2 0 no 0.106 0 0
stop_
save_
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