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 |
|
|
469699 |
2ahq   |
6816 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ahq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 11.7
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 28.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.587
_Stereo_assign_list.Total_e_high_states 96.331
_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 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LEU QB 65 no 50.0 60.9 0.105 0.173 0.067 4 1 no 0.746 0 2
1 4 LEU QD 76 no 90.0 51.6 0.010 0.019 0.009 3 1 no 0.305 0 0
1 5 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 5 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 ARG QG 97 no 15.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 7 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QB 48 no 60.0 39.7 0.035 0.089 0.054 6 0 no 0.733 0 3
1 9 VAL QG 64 no 50.0 25.0 0.048 0.192 0.144 4 0 no 0.718 0 7
1 10 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ARG QD 102 no 60.0 13.9 0.001 0.007 0.006 1 1 no 0.158 0 0
1 10 ARG QG 75 no 90.0 88.7 0.069 0.078 0.009 3 1 no 0.781 0 2
1 11 GLU QB 85 no 70.0 31.8 0.064 0.200 0.136 2 0 no 0.789 0 8
1 11 GLU QG 96 no 5.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 12 SER QB 55 no 65.0 31.1 0.054 0.174 0.120 5 0 no 0.781 0 6
1 14 GLU QB 47 no 85.0 70.4 0.162 0.230 0.068 6 0 no 0.685 0 2
1 14 GLU QG 71 no 45.0 14.9 0.195 1.307 1.112 3 0 yes 1.337 12 21
1 15 GLY QA 37 no 100.0 0.0 0.000 0.034 0.034 8 0 no 0.345 0 0
1 16 LEU QB 21 no 90.0 73.6 0.497 0.675 0.178 14 6 yes 1.279 2 3
1 16 LEU QD 3 no 100.0 100.0 2.774 2.774 0.000 30 15 yes 1.062 5 16
1 18 GLN QB 46 no 55.0 65.0 0.209 0.321 0.113 6 0 no 0.862 0 9
1 19 GLY QA 63 no 100.0 100.0 0.093 0.093 0.000 4 0 no 0.000 0 0
1 20 GLU QB 16 no 85.0 91.0 1.440 1.582 0.142 19 8 no 0.602 0 1
1 20 GLU QG 62 no 70.0 66.0 0.204 0.309 0.105 4 0 no 0.972 0 7
1 21 LEU QB 18 no 60.0 10.9 0.017 0.155 0.138 18 6 no 0.473 0 0
1 21 LEU QD 4 yes 90.0 52.9 1.046 1.975 0.930 27 14 no 0.881 0 9
1 22 MET QB 26 no 60.0 19.5 0.116 0.595 0.479 12 5 no 0.980 0 8
1 22 MET QG 28 no 70.0 41.3 0.619 1.498 0.879 12 7 no 0.461 0 0
1 23 LYS QB 95 no 85.0 55.2 0.069 0.125 0.056 1 0 no 0.620 0 5
1 23 LYS QD 94 no 35.0 77.9 0.078 0.100 0.022 1 0 no 0.450 0 0
1 23 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 24 LEU QB 1 no 65.0 16.6 0.329 1.986 1.658 32 15 no 0.881 0 13
1 24 LEU QD 12 no 100.0 100.0 0.618 0.618 0.000 22 11 no 0.000 0 0
1 25 ILE QG 74 no 100.0 99.8 0.951 0.953 0.002 3 1 no 0.174 0 0
1 26 LYS QB 50 no 100.0 94.8 0.321 0.339 0.018 6 1 no 0.425 0 0
1 26 LYS QE 101 no 45.0 37.5 0.181 0.483 0.301 1 1 no 0.503 0 1
1 26 LYS QG 54 no 65.0 34.1 0.080 0.234 0.154 6 3 no 0.099 0 0
1 27 GLU QB 61 yes 90.0 82.7 0.184 0.223 0.038 4 0 no 0.717 0 1
1 27 GLU QG 84 no 70.0 51.9 0.366 0.705 0.339 2 0 yes 1.058 3 8
1 28 ILE QG 34 yes 100.0 97.2 0.802 0.825 0.023 9 0 no 0.237 0 0
1 29 VAL QG 15 no 90.0 83.9 1.345 1.604 0.259 19 2 no 0.823 0 6
1 30 GLU QB 31 no 20.0 33.1 0.005 0.014 0.009 11 3 no 0.230 0 0
1 30 GLU QG 58 no 40.0 3.6 0.030 0.839 0.809 5 3 yes 1.224 10 14
1 31 ASN QB 24 no 55.0 15.9 0.120 0.755 0.635 12 3 yes 1.080 5 21
1 31 ASN QD 53 no 100.0 88.2 1.097 1.243 0.146 6 3 no 0.714 0 4
1 32 GLU QB 8 no 100.0 94.4 3.505 3.712 0.207 24 2 no 0.586 0 2
1 32 GLU QG 36 no 75.0 85.5 0.378 0.442 0.064 9 2 no 0.734 0 2
1 33 ASP QB 32 no 85.0 24.1 0.040 0.168 0.127 10 2 yes 1.319 1 1
1 34 LYS QB 38 yes 85.0 77.7 0.181 0.233 0.052 8 2 no 0.675 0 2
1 34 LYS QD 89 no 70.0 30.7 0.193 0.630 0.436 2 1 yes 1.471 5 14
1 34 LYS QE 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 34 LYS QG 57 no 45.0 25.3 0.131 0.517 0.387 5 2 yes 1.219 4 10
1 35 ARG QB 69 no 65.0 11.3 0.001 0.011 0.010 3 0 no 0.289 0 0
1 35 ARG QG 93 no 80.0 21.8 0.010 0.046 0.036 1 0 no 0.669 0 1
1 36 LYS QB 43 no 40.0 57.2 0.146 0.255 0.109 7 5 no 0.314 0 0
1 36 LYS QD 88 no 45.0 92.0 0.173 0.188 0.015 2 1 no 0.314 0 0
1 36 LYS QG 77 no 50.0 12.0 0.016 0.130 0.115 3 2 no 0.160 0 0
1 37 PRO QB 25 no 60.0 48.2 0.715 1.482 0.767 12 4 yes 1.094 7 18
1 37 PRO QD 9 yes 100.0 71.3 6.137 8.613 2.475 24 10 yes 1.379 18 50
1 37 PRO QG 78 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 38 TYR QB 5 no 100.0 64.6 1.626 2.517 0.890 26 8 yes 1.095 7 19
1 39 SER QB 19 no 85.0 61.4 0.987 1.607 0.620 15 1 yes 1.022 2 18
1 40 ASP QB 17 no 70.0 28.3 0.585 2.066 1.481 18 5 yes 1.400 17 20
1 41 GLN QB 29 no 100.0 93.3 0.560 0.600 0.040 11 2 no 0.475 0 0
1 41 GLN QE 33 no 40.0 30.6 0.348 1.139 0.791 10 7 no 0.807 0 5
1 41 GLN QG 23 no 90.0 29.4 1.796 6.117 4.321 14 10 yes 1.613 30 70
1 42 GLU QB 14 no 85.0 59.1 0.334 0.565 0.231 20 5 no 0.503 0 1
1 42 GLU QG 42 no 55.0 25.4 0.358 1.413 1.055 7 3 yes 1.316 16 22
1 43 ILE QG 22 no 80.0 51.6 0.788 1.525 0.738 14 8 no 0.174 0 0
1 45 ASN QB 20 yes 75.0 26.0 0.394 1.513 1.119 14 4 yes 1.834 8 11
1 45 ASN QD 41 no 40.0 12.8 0.424 3.311 2.887 7 3 yes 0.821 0 39
1 46 ILE QG 40 no 60.0 27.0 0.262 0.971 0.708 7 1 yes 1.369 3 16
1 47 LEU QB 10 no 50.0 20.7 0.231 1.119 0.888 23 9 yes 1.229 3 31
1 47 LEU QD 27 no 100.0 100.0 2.474 2.474 0.000 12 6 no 0.000 0 0
1 48 LYS QB 35 no 45.0 30.9 0.272 0.880 0.608 9 2 yes 1.346 6 18
1 48 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 49 GLU QB 49 no 65.0 39.8 0.087 0.219 0.132 6 1 yes 0.670 0 10
1 49 GLU QG 73 no 55.0 16.1 0.038 0.236 0.198 3 1 yes 1.168 2 4
1 50 LYS QB 60 no 100.0 0.0 0.000 0.030 0.030 4 0 no 0.355 0 0
1 50 LYS QG 83 no 35.0 51.6 0.006 0.011 0.005 2 0 no 0.218 0 0
1 51 GLY QA 45 no 55.0 5.1 0.004 0.086 0.081 6 0 no 0.341 0 0
1 52 PHE QB 13 no 100.0 82.1 0.699 0.852 0.153 21 11 no 0.314 0 0
1 53 LYS QB 82 yes 100.0 100.0 0.141 0.141 0.000 2 0 no 0.000 0 0
1 53 LYS QG 81 yes 75.0 85.7 0.199 0.233 0.033 2 0 no 0.556 0 2
1 54 VAL QG 6 no 100.0 99.5 11.003 11.053 0.050 25 12 no 0.708 0 2
1 56 ARG QB 72 no 75.0 41.2 0.034 0.082 0.048 3 1 no 0.449 0 0
1 57 ARG QB 59 no 60.0 34.5 0.100 0.291 0.191 4 0 yes 1.143 2 4
1 57 ARG QD 92 no 60.0 9.4 0.038 0.406 0.368 1 0 yes 1.183 4 9
1 59 VAL QG 2 no 100.0 99.3 6.273 6.316 0.043 31 6 no 0.490 0 0
1 61 LYS QB 39 no 100.0 67.1 0.569 0.848 0.279 7 1 yes 0.644 0 10
1 61 LYS QD 80 no 75.0 19.9 0.039 0.196 0.157 2 0 yes 1.061 1 5
1 61 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 61 LYS QG 51 no 65.0 24.8 0.002 0.007 0.005 6 2 no 0.249 0 0
1 62 TYR QB 7 yes 95.0 92.4 0.207 0.225 0.017 24 0 no 0.300 0 0
1 63 ARG QB 68 yes 100.0 97.5 0.278 0.285 0.007 3 0 no 0.308 0 0
1 63 ARG QG 56 no 65.0 62.6 0.030 0.048 0.018 5 1 no 0.545 0 2
1 64 GLU QB 67 yes 85.0 83.4 0.760 0.911 0.152 3 0 no 0.972 0 4
1 64 GLU QG 79 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.266 0 0
1 65 MET QB 66 no 100.0 100.0 0.025 0.025 0.000 3 0 no 0.219 0 0
1 65 MET QG 44 no 80.0 76.1 0.269 0.354 0.085 6 0 no 0.563 0 2
1 66 LEU QB 30 yes 85.0 29.0 0.332 1.143 0.811 11 3 yes 1.074 6 18
1 66 LEU QD 11 no 60.0 26.4 1.205 4.555 3.350 23 10 yes 1.967 17 54
1 67 GLY QA 91 no 25.0 6.8 0.000 0.001 0.001 1 0 no 0.059 0 0
stop_
save_
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