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 |
|
|
396695 |
1slj   |
6122 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1slj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 12.1
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 8.650
_Stereo_assign_list.Total_e_high_states 191.091
_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 MET QB 86 no 100.0 100.0 0.019 0.019 0.000 6 1 no 0.402 0 0
1 4 MET QG 132 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 LEU QD 91 no 90.0 92.1 0.412 0.447 0.035 5 3 no 0.041 0 0
1 6 GLU QB 73 no 80.0 51.5 0.063 0.122 0.059 12 6 no 0.466 0 0
1 6 GLU QG 131 no 40.0 55.6 0.112 0.202 0.090 1 1 no 0.852 0 1
1 7 GLN QB 75 no 50.0 64.7 0.512 0.790 0.279 11 1 yes 1.161 2 3
1 7 GLN QE 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QB 36 no 50.0 9.8 0.084 0.864 0.779 21 5 yes 1.464 3 6
1 9 LYS QD 110 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 9 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 11 ASN QB 47 no 70.0 65.0 0.184 0.282 0.099 18 4 no 0.616 0 1
1 11 ASN QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 12 ILE QG 78 no 60.0 86.4 0.081 0.094 0.013 11 6 no 0.223 0 0
1 13 TYR QB 55 no 100.0 100.0 0.176 0.176 0.000 17 5 no 0.000 0 0
1 14 LYS QB 42 no 100.0 92.6 0.461 0.498 0.037 20 11 no 0.089 0 0
1 14 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 LYS QG 46 no 20.0 44.3 0.022 0.050 0.028 19 10 no 0.398 0 0
1 15 GLY QA 39 yes 100.0 99.9 0.379 0.379 0.000 20 9 no 0.039 0 0
1 16 LYS QB 96 no 100.0 98.7 1.311 1.328 0.017 4 4 no 0.208 0 0
1 16 LYS QD 88 no 30.0 7.9 0.001 0.009 0.008 6 4 no 0.277 0 0
1 16 LYS QE 127 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 LYS QG 34 no 100.0 99.5 0.737 0.741 0.004 22 12 no 0.123 0 0
1 17 ILE QG 14 no 100.0 98.7 0.890 0.902 0.012 33 14 no 0.133 0 0
1 19 ARG QB 19 no 70.0 23.3 0.100 0.428 0.329 29 16 no 0.859 0 4
1 19 ARG QD 61 no 100.0 96.5 5.992 6.208 0.216 16 10 no 0.852 0 4
1 19 ARG QG 33 yes 100.0 99.1 0.632 0.638 0.006 23 12 no 0.206 0 0
1 20 ILE QG 15 yes 90.0 60.9 1.172 1.923 0.752 33 15 no 0.691 0 2
1 21 GLU QB 29 no 50.0 88.8 0.310 0.348 0.039 24 12 yes 1.185 2 3
1 22 PRO QB 50 no 100.0 99.8 0.202 0.202 0.000 18 14 no 0.064 0 0
1 22 PRO QD 41 no 100.0 99.8 0.354 0.355 0.001 20 11 no 0.082 0 0
1 22 PRO QG 30 no 100.0 100.0 0.854 0.854 0.000 24 13 no 0.000 0 0
1 24 LEU QB 32 no 100.0 99.1 1.086 1.096 0.010 23 11 no 0.103 0 0
1 24 LEU QD 16 no 100.0 97.4 5.863 6.022 0.159 32 13 no 0.357 0 0
1 25 GLU QB 20 no 90.0 78.0 3.842 4.926 1.084 29 17 no 0.134 0 0
1 25 GLU QG 92 no 100.0 0.0 0.000 0.027 0.027 5 4 no 0.487 0 0
1 28 PHE QB 54 no 100.0 99.8 1.601 1.605 0.004 17 5 no 0.106 0 0
1 29 VAL QG 7 no 100.0 99.7 13.890 13.933 0.043 48 21 no 0.181 0 0
1 30 ASP QB 45 no 100.0 94.2 2.970 3.154 0.184 19 7 no 0.859 0 2
1 31 TYR QB 40 no 40.0 58.2 0.127 0.219 0.091 20 11 no 0.898 0 4
1 32 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 34 GLU QB 126 no 20.0 9.6 0.010 0.106 0.096 1 1 no 0.773 0 1
1 34 GLU QG 76 no 80.0 4.4 0.001 0.028 0.027 11 4 no 0.487 0 0
1 35 ARG QB 77 no 60.0 88.6 0.103 0.116 0.013 11 6 no 0.609 0 1
1 35 ARG QD 85 no 30.0 72.7 0.005 0.007 0.002 8 6 no 0.135 0 0
1 35 ARG QG 80 no 80.0 98.6 0.404 0.410 0.006 10 7 no 0.206 0 0
1 36 HIS QB 69 no 30.0 62.1 0.382 0.615 0.233 13 3 no 0.852 0 4
1 37 GLY QA 26 yes 100.0 97.6 0.882 0.904 0.022 25 9 no 0.141 0 0
1 38 PHE QB 63 yes 100.0 96.1 0.741 0.770 0.030 15 1 no 0.210 0 0
1 39 LEU QB 27 no 100.0 88.8 0.999 1.125 0.126 25 16 no 0.468 0 0
1 39 LEU QD 6 no 100.0 93.1 0.340 0.365 0.025 51 33 no 0.175 0 0
1 40 PRO QB 38 no 100.0 100.0 0.942 0.942 0.000 20 8 no 0.757 0 1
1 40 PRO QD 66 yes 100.0 100.0 0.960 0.960 0.000 15 10 no 0.000 0 0
1 40 PRO QG 109 no 90.0 100.0 0.498 0.498 0.000 2 1 no 0.000 0 0
1 41 LEU QB 9 no 100.0 92.2 2.079 2.254 0.175 43 23 no 0.531 0 2
1 41 LEU QD 2 no 100.0 98.9 10.701 10.820 0.119 61 25 no 0.588 0 1
1 42 LYS QB 67 yes 100.0 88.1 1.006 1.143 0.136 15 11 no 0.774 0 2
1 42 LYS QD 87 no 20.0 86.1 0.014 0.017 0.002 6 4 no 0.153 0 0
1 42 LYS QG 125 no 50.0 68.0 0.005 0.007 0.002 1 1 no 0.093 0 0
1 43 GLU QB 72 yes 100.0 100.0 0.188 0.188 0.000 12 6 no 0.000 0 0
1 43 GLU QG 37 yes 100.0 99.4 1.542 1.551 0.009 21 12 no 0.080 0 0
1 44 ILE QG 24 no 100.0 88.8 0.353 0.397 0.044 26 16 no 0.409 0 0
1 46 ARG QB 44 no 100.0 73.5 0.343 0.467 0.124 19 7 no 0.468 0 0
1 46 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 47 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 47 GLU QG 43 no 90.0 88.2 0.518 0.588 0.069 19 6 no 0.463 0 0
1 48 TYR QB 64 no 100.0 99.8 0.464 0.465 0.001 15 3 no 0.060 0 0
1 49 PHE QB 35 no 100.0 98.9 0.726 0.734 0.008 22 14 no 0.125 0 0
1 50 PRO QB 58 yes 100.0 99.8 1.150 1.152 0.002 16 5 no 0.073 0 0
1 50 PRO QD 49 no 100.0 99.7 1.127 1.130 0.004 18 12 no 0.118 0 0
1 50 PRO QG 94 no 80.0 65.9 0.188 0.286 0.097 4 2 no 0.614 0 2
1 52 ASN QB 79 no 40.0 31.6 0.035 0.111 0.076 10 7 no 0.731 0 2
1 52 ASN QD 95 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 TYR QB 23 no 100.0 95.3 2.316 2.431 0.115 26 12 no 0.731 0 2
1 54 SER QB 98 no 50.0 35.1 0.011 0.030 0.020 3 0 no 0.443 0 0
1 56 HIS QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 GLY QA 93 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.136 0 0
1 58 ARG QB 74 no 50.0 78.2 0.277 0.354 0.077 12 7 no 0.774 0 1
1 59 PRO QB 12 no 80.0 44.8 0.402 0.897 0.495 36 22 no 0.463 0 0
1 59 PRO QD 60 no 100.0 99.8 2.833 2.838 0.005 16 8 no 0.123 0 0
1 59 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 ASN QB 48 no 20.0 10.7 0.001 0.008 0.007 18 7 no 0.149 0 0
1 60 ASN QD 71 no 100.0 99.6 0.955 0.959 0.004 12 4 no 0.121 0 0
1 61 ILE QG 21 no 100.0 99.2 0.373 0.376 0.003 28 12 no 0.080 0 0
1 62 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 62 LYS QD 90 no 10.0 100.0 0.005 0.005 0.000 5 2 no 0.000 0 0
1 62 LYS QG 70 no 90.0 48.9 0.093 0.191 0.097 13 6 no 0.691 0 3
1 63 ASP QB 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 64 VAL QG 4 no 100.0 99.9 7.149 7.157 0.008 54 21 no 0.121 0 0
1 65 LEU QB 13 no 100.0 99.0 0.268 0.270 0.003 33 14 no 0.103 0 0
1 65 LEU QD 1 no 100.0 99.9 5.875 5.878 0.003 64 33 no 0.308 0 0
1 66 ARG QB 28 no 100.0 95.1 0.233 0.245 0.012 24 12 no 0.195 0 0
1 66 ARG QD 122 no 10.0 13.6 0.000 0.000 0.000 1 1 no 0.026 0 0
1 66 ARG QG 121 no 20.0 80.2 0.002 0.002 0.000 1 1 no 0.062 0 0
1 67 GLU QB 120 no 100.0 64.7 0.299 0.462 0.163 1 1 no 0.859 0 2
1 67 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 68 GLY QA 53 yes 90.0 98.9 0.558 0.564 0.006 17 5 no 0.135 0 0
1 69 GLN QB 18 no 100.0 99.2 2.894 2.917 0.024 30 15 no 0.164 0 0
1 69 GLN QE 82 no 100.0 99.5 0.449 0.451 0.002 9 4 no 0.075 0 0
1 69 GLN QG 111 no 100.0 100.0 1.602 1.603 0.001 2 2 no 0.072 0 0
1 70 GLU QB 31 no 100.0 99.7 4.646 4.662 0.016 23 9 no 0.164 0 0
1 70 GLU QG 17 no 100.0 99.4 8.190 8.238 0.048 31 14 no 0.277 0 0
1 71 VAL QG 3 no 100.0 99.1 24.255 24.465 0.210 60 29 no 0.232 0 0
1 72 ILE QG 51 yes 100.0 98.4 0.423 0.429 0.007 17 2 no 0.141 0 0
1 73 VAL QG 8 no 100.0 99.4 20.608 20.726 0.118 47 19 no 0.843 0 1
1 74 GLN QB 100 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 74 GLN QE 84 no 100.0 19.4 0.000 0.000 0.000 8 4 no 0.016 0 0
1 74 GLN QG 22 yes 90.0 87.5 0.538 0.614 0.077 26 10 no 0.843 0 1
1 75 ILE QG 25 no 90.0 78.0 0.042 0.053 0.012 25 7 no 0.330 0 0
1 76 ASP QB 57 no 100.0 99.9 0.755 0.756 0.001 16 4 no 0.077 0 0
1 77 LYS QB 62 no 100.0 99.7 3.004 3.014 0.010 15 1 no 0.257 0 0
1 77 LYS QD 102 no 60.0 9.4 0.005 0.048 0.044 3 2 no 0.357 0 0
1 77 LYS QE 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 77 LYS QG 106 no 60.0 4.1 0.000 0.009 0.008 2 1 no 0.219 0 0
1 78 GLU QB 56 yes 80.0 66.7 0.604 0.905 0.301 17 11 no 0.792 0 2
1 78 GLU QG 99 no 30.0 59.6 0.002 0.004 0.002 3 1 no 0.089 0 0
1 79 GLU QB 65 no 50.0 77.5 0.564 0.727 0.164 15 9 no 0.773 0 1
1 79 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 80 ARG QB 59 no 90.0 85.3 0.420 0.492 0.072 16 8 no 0.792 0 1
1 80 ARG QG 81 no 70.0 50.7 0.271 0.535 0.264 9 4 no 0.852 0 4
1 81 GLY QA 113 yes 100.0 99.9 0.318 0.319 0.000 1 0 no 0.056 0 0
1 82 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LYS QB 83 no 30.0 91.4 0.012 0.013 0.001 9 5 no 0.089 0 0
1 83 LYS QE 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 84 GLY QA 52 yes 100.0 89.9 0.718 0.799 0.081 17 3 no 0.609 0 1
1 87 LEU QB 10 no 100.0 95.9 2.346 2.447 0.101 36 16 no 0.357 0 0
1 87 LEU QD 5 no 100.0 99.8 10.059 10.077 0.018 54 23 no 0.138 0 0
1 91 ILE QG 68 no 90.0 100.0 0.295 0.295 0.000 13 2 no 0.000 0 0
1 92 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 93 LEU QD 11 no 100.0 97.6 6.554 6.714 0.160 36 17 no 0.409 0 0
1 96 SER QB 112 no 70.0 67.4 0.077 0.115 0.037 1 0 no 0.425 0 0
stop_
save_
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