NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
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371118 |
1c8p   |
4308 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1c8p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 23.4
_Stereo_assign_list.Deassign_count 48
_Stereo_assign_list.Deassign_percentage 51.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 317.476
_Stereo_assign_list.Total_e_high_states 546.589
_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 2 ILE QG 79 no 70.0 38.1 2.324 6.099 3.776 5 1 yes 3.538 14 21
1 3 GLN QB 66 no 55.0 44.7 0.074 0.165 0.091 6 2 no 0.780 0 5
1 3 GLN QE 37 no 60.0 25.5 0.036 0.143 0.106 10 10 no 0.780 0 4
1 3 GLN QG 30 no 75.0 14.9 1.728 11.618 9.890 11 5 yes 4.107 37 46
1 4 MET QB 87 yes 95.0 56.2 0.130 0.231 0.101 3 0 no 0.658 0 1
1 6 PRO QB 29 no 95.0 87.4 0.036 0.041 0.005 11 4 no 0.322 0 0
1 6 PRO QD 41 no 95.0 74.8 5.880 7.864 1.984 9 4 yes 2.170 14 23
1 6 PRO QG 36 no 95.0 31.4 3.632 11.563 7.931 10 7 yes 2.828 29 39
1 7 PRO QD 65 yes 100.0 94.4 1.271 1.346 0.075 6 2 no 0.678 0 3
1 9 LEU QB 42 no 60.0 21.8 0.025 0.116 0.091 9 5 no 0.835 0 2
1 9 LEU QD 2 no 55.0 3.2 0.735 22.965 22.229 33 14 yes 2.709 124 203
1 10 ASN QD 89 no 10.0 36.3 0.007 0.018 0.011 3 1 no 0.000 0 0
1 11 VAL QG 5 yes 75.0 60.1 8.421 14.014 5.593 29 11 yes 2.678 17 63
1 13 LYS QG 31 no 80.0 32.0 0.872 2.727 1.855 10 1 yes 2.250 7 28
1 14 ASP QB 61 no 65.0 4.8 0.003 0.065 0.062 6 0 no 0.417 0 0
1 15 GLY QA 64 no 75.0 43.4 1.365 3.144 1.779 6 1 yes 1.287 6 22
1 16 ASP QB 76 yes 90.0 67.6 0.130 0.192 0.062 5 0 no 0.567 0 1
1 17 SER QB 51 no 80.0 57.7 0.627 1.087 0.460 7 0 yes 1.288 2 11
1 18 TYR QB 16 yes 100.0 95.6 4.244 4.438 0.194 14 4 no 0.440 0 0
1 19 SER QB 75 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.101 0 0
1 20 LEU QD 6 no 85.0 51.6 6.675 12.941 6.266 24 8 yes 3.024 29 38
1 21 ARG QB 48 yes 75.0 52.1 0.585 1.123 0.538 8 2 yes 1.129 1 11
1 21 ARG QD 54 no 45.0 25.3 0.013 0.052 0.039 7 3 no 0.787 0 1
1 21 ARG QG 80 yes 95.0 54.1 0.298 0.550 0.252 5 2 no 0.668 0 9
1 22 TRP QB 8 no 100.0 15.9 0.277 1.744 1.467 19 4 yes 1.312 3 17
1 23 GLU QG 60 no 40.0 3.0 0.370 12.127 11.758 6 0 yes 3.751 37 39
1 27 MET QB 74 no 70.0 33.3 0.041 0.124 0.083 5 0 no 0.768 0 4
1 28 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 TYR QB 47 no 100.0 100.0 0.001 0.001 0.000 8 0 no 0.150 0 0
1 30 GLU QG 93 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.103 0 0
1 31 HIS QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 ILE QG 12 yes 75.0 27.8 1.034 3.718 2.684 15 0 yes 2.241 16 28
1 33 ASP QB 78 no 50.0 63.5 0.557 0.877 0.320 5 1 yes 1.238 2 8
1 34 HIS QB 19 no 100.0 71.5 0.218 0.304 0.087 13 2 no 0.459 0 0
1 36 PHE QB 15 no 100.0 76.4 1.827 2.391 0.565 14 2 yes 1.756 4 4
1 37 GLU QG 39 no 65.0 28.3 2.841 10.041 7.199 9 1 yes 5.009 24 46
1 39 GLN QB 24 no 65.0 26.3 0.445 1.691 1.246 11 0 yes 2.076 7 36
1 39 GLN QE 67 no 90.0 36.3 8.490 23.393 14.903 6 3 yes 4.083 42 54
1 39 GLN QG 26 no 85.0 53.5 5.671 10.600 4.929 11 2 yes 3.939 20 33
1 40 TYR QB 10 yes 100.0 88.5 1.273 1.438 0.165 16 2 no 0.638 0 6
1 41 ARG QB 77 yes 100.0 100.0 0.608 0.608 0.000 5 1 no 0.009 0 0
1 41 ARG QG 33 no 80.0 44.8 1.384 3.087 1.703 10 2 yes 1.991 14 16
1 42 LYS QB 25 no 65.0 16.0 0.269 1.679 1.410 11 1 yes 1.491 19 20
1 42 LYS QG 38 yes 100.0 28.6 18.200 63.694 45.494 9 1 yes 8.240 21 46
1 43 ASP QB 9 no 100.0 77.9 2.440 3.131 0.690 18 6 yes 0.724 0 17
1 47 TRP QB 50 yes 100.0 97.9 1.410 1.441 0.031 7 0 no 0.359 0 0
1 49 ASP QB 46 no 50.0 21.2 0.207 0.976 0.769 8 0 yes 2.106 4 6
1 51 LYS QB 45 yes 100.0 92.9 3.979 4.283 0.303 8 0 no 0.825 0 5
1 53 GLU QB 49 no 100.0 97.8 1.264 1.293 0.028 7 0 no 0.683 0 1
1 55 LEU QB 63 no 20.0 2.5 0.021 0.839 0.818 6 1 yes 1.574 7 12
1 55 LEU QD 20 no 75.0 60.6 3.550 5.857 2.306 13 3 yes 1.942 18 32
1 56 GLN QB 73 no 5.0 21.4 0.000 0.000 0.000 5 0 no 0.053 0 0
1 56 GLN QE 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 84 no 85.0 47.8 2.425 5.075 2.650 4 2 yes 3.354 6 13
1 57 ASN QD 90 no 70.0 1.7 0.003 0.196 0.192 3 3 no 0.955 0 1
1 59 HIS QB 58 yes 100.0 94.3 1.043 1.106 0.063 6 0 no 0.511 0 1
1 61 MET QB 40 no 95.0 90.0 0.326 0.362 0.036 9 2 no 0.133 0 0
1 61 MET QG 52 no 30.0 42.9 0.456 1.063 0.607 7 2 no 0.753 0 1
1 63 LEU QB 22 no 100.0 83.1 3.641 4.381 0.740 13 7 yes 1.130 2 15
1 63 LEU QD 1 no 100.0 98.2 20.524 20.905 0.381 37 16 yes 1.297 1 2
1 64 PRO QD 23 yes 95.0 53.8 0.200 0.373 0.172 12 9 no 0.281 0 0
1 64 PRO QG 56 no 100.0 100.0 0.078 0.078 0.000 7 4 no 0.000 0 0
1 66 LEU QB 53 no 100.0 100.0 0.041 0.041 0.000 7 3 no 0.000 0 0
1 66 LEU QD 3 yes 95.0 92.0 27.275 29.631 2.356 31 10 yes 2.267 13 44
1 67 GLU QB 94 no 70.0 65.0 0.102 0.157 0.055 1 1 no 0.361 0 0
1 68 PRO QD 55 no 95.0 16.2 3.242 19.962 16.720 7 4 yes 4.191 40 41
1 68 PRO QG 81 no 80.0 11.1 9.191 82.438 73.248 5 4 yes 7.356 40 40
1 69 SER QB 72 no 55.0 5.0 0.779 15.563 14.784 5 0 yes 4.757 32 36
1 71 ARG QB 11 no 95.0 63.5 2.930 4.616 1.686 16 3 yes 2.176 14 28
1 71 ARG QG 17 no 100.0 84.6 2.464 2.911 0.447 14 5 no 0.628 0 1
1 72 TYR QB 44 no 100.0 100.0 0.068 0.068 0.000 8 0 no 0.351 0 0
1 73 TRP QB 14 no 45.0 74.1 0.412 0.555 0.143 14 1 no 0.460 0 0
1 75 ARG QG 86 no 100.0 5.8 0.013 0.229 0.216 3 0 yes 1.465 2 5
1 76 VAL QG 4 no 100.0 99.0 13.698 13.842 0.144 30 9 no 0.835 0 2
1 78 VAL QG 7 no 100.0 97.8 23.365 23.898 0.533 22 5 yes 1.159 3 12
1 81 SER QB 71 no 65.0 11.0 0.528 4.778 4.251 5 0 yes 3.001 19 19
1 82 ARG QB 57 no 60.0 35.0 0.023 0.066 0.043 6 0 no 0.625 0 2
1 84 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 TYR QB 70 no 85.0 12.8 0.015 0.117 0.102 5 0 no 0.626 0 7
1 86 ASN QB 83 yes 85.0 62.1 0.193 0.311 0.118 4 2 yes 1.005 1 3
1 86 ASN QD 92 no 5.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 GLY QA 69 no 30.0 75.7 0.089 0.118 0.029 5 0 no 0.288 0 0
1 88 ILE QG 21 no 75.0 66.5 3.018 4.538 1.519 13 5 yes 1.991 6 21
1 89 TRP QB 18 yes 100.0 75.5 2.522 3.342 0.820 13 1 yes 1.464 5 23
1 90 SER QB 27 yes 95.0 65.8 3.484 5.297 1.814 11 3 yes 3.053 7 18
1 91 GLU QB 62 no 15.0 4.1 0.003 0.068 0.065 6 1 no 0.530 0 1
1 91 GLU QG 34 no 70.0 4.3 0.431 9.929 9.498 10 3 yes 3.621 37 48
1 92 TRP QB 43 yes 100.0 99.7 0.293 0.293 0.001 8 0 no 0.072 0 0
1 93 SER QB 88 no 100.0 59.6 3.787 6.350 2.563 3 1 yes 1.963 20 20
1 96 ARG QB 35 yes 100.0 41.6 1.842 4.424 2.582 10 4 yes 1.161 1 13
1 96 ARG QD 32 no 95.0 89.1 0.894 1.003 0.109 10 2 yes 1.110 1 2
1 97 SER QB 13 yes 90.0 60.7 2.790 4.597 1.807 14 1 yes 1.890 9 35
1 98 TRP QB 28 no 100.0 67.1 0.084 0.125 0.041 11 4 no 0.428 0 0
1 99 ASP QB 68 no 45.0 8.5 1.354 15.945 14.591 5 0 yes 5.707 19 19
stop_
save_
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