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 |
|
|
570760 |
2md5   |
19474 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2md5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 10.3
_Stereo_assign_list.Deassign_count 41
_Stereo_assign_list.Deassign_percentage 42.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 256.909
_Stereo_assign_list.Total_e_high_states 1019.287
_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 HIS QB 96 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.122 0 0
1 7 ILE QG 72 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.184 0 0
1 12 LEU QD 56 no 100.0 0.0 0.000 6.897 6.897 6 0 yes 3.453 12 13
1 13 LEU QD 17 no 100.0 0.0 0.000 0.710 0.710 14 0 yes 0.964 0 10
1 16 TYR QB 29 no 100.0 99.9 1.756 1.758 0.002 12 3 no 0.122 0 0
1 16 TYR QD 13 yes 100.0 98.6 60.372 61.202 0.830 15 2 yes 1.518 2 8
1 16 TYR QE 15 yes 100.0 97.9 53.076 54.194 1.118 15 4 yes 1.518 3 12
1 17 VAL QG 41 no 0.0 0.0 0.000 0.145 0.145 10 4 no 0.543 0 1
1 18 TYR QB 71 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.465 0 0
1 18 TYR QD 83 yes 100.0 100.0 0.468 0.468 0.000 3 0 no 0.000 0 0
1 18 TYR QE 70 yes 100.0 98.9 27.233 27.543 0.311 4 0 no 0.876 0 5
1 19 GLN QE 69 no 100.0 0.0 0.000 0.118 0.118 4 0 no 0.802 0 2
1 20 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 20 LEU QD 20 no 100.0 0.0 0.000 0.008 0.008 14 6 no 0.080 0 0
1 21 LEU QB 14 no 100.0 99.0 3.373 3.406 0.033 15 4 no 0.518 0 1
1 21 LEU QD 3 no 100.0 0.0 0.000 0.610 0.610 24 6 yes 1.177 2 8
1 23 ASP QB 45 no 100.0 41.4 1.935 4.678 2.743 9 3 yes 1.311 3 7
1 25 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 TYR QB 58 no 100.0 97.1 1.373 1.414 0.041 6 1 no 0.335 0 0
1 26 TYR QD 19 yes 90.0 68.1 67.593 99.280 31.687 14 4 yes 6.031 44 45
1 26 TYR QE 34 yes 90.0 80.6 70.334 87.230 16.896 11 4 yes 3.414 33 51
1 27 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 28 ASN QB 75 no 100.0 0.0 0.000 0.137 0.137 4 2 no 0.325 0 0
1 28 ASN QD 73 no 100.0 71.2 1.240 1.741 0.501 4 1 yes 1.321 3 3
1 29 PHE QB 4 no 100.0 67.0 6.344 9.469 3.125 22 3 yes 1.469 13 30
1 29 PHE QD 24 no 100.0 93.4 22.921 24.546 1.626 13 2 yes 1.783 4 17
1 29 PHE QE 51 no 100.0 100.0 10.575 10.575 0.000 7 3 no 0.053 0 0
1 30 ILE QG 32 no 70.0 15.8 0.813 5.141 4.328 11 1 yes 2.765 9 10
1 32 TRP QB 6 no 100.0 93.3 2.678 2.871 0.193 16 1 no 0.644 0 2
1 33 GLU QG 47 no 0.0 0.0 0.000 0.754 0.754 8 2 no 0.856 0 3
1 35 LYS QB 37 no 100.0 99.9 2.340 2.341 0.002 10 1 no 0.088 0 0
1 35 LYS QG 35 no 80.0 92.2 0.196 0.213 0.016 10 0 no 0.218 0 0
1 37 SER QB 10 no 100.0 94.1 7.430 7.894 0.464 15 0 yes 0.998 0 5
1 38 LYS QB 49 no 100.0 0.0 0.000 0.025 0.025 8 4 no 0.299 0 0
1 38 LYS QG 55 no 100.0 0.0 0.000 0.740 0.740 6 0 yes 1.375 3 6
1 40 PHE QD 7 no 100.0 99.3 49.556 49.897 0.341 16 3 no 0.836 0 3
1 40 PHE QE 28 no 100.0 98.9 24.464 24.740 0.276 12 2 no 0.919 0 4
1 41 ARG QD 18 no 80.0 18.5 1.920 10.376 8.456 14 3 yes 2.062 28 59
1 41 ARG QG 50 yes 100.0 39.1 4.907 12.538 7.630 7 0 yes 3.551 18 30
1 43 VAL QG 2 no 100.0 91.5 46.966 51.306 4.340 32 7 yes 1.492 16 42
1 44 ASP QB 5 no 100.0 60.9 1.727 2.836 1.109 17 3 yes 1.094 10 10
1 45 PRO QB 82 no 100.0 90.7 0.826 0.910 0.084 3 0 no 0.563 0 1
1 48 LEU QB 26 no 100.0 45.1 10.797 23.965 13.168 13 6 yes 1.279 2 4
1 48 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 50 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ARG QG 59 no 100.0 0.0 0.000 0.030 0.030 6 2 no 0.027 0 0
1 51 LEU QD 31 no 100.0 0.0 0.000 34.756 34.756 12 6 yes 4.817 37 38
1 52 TRP QB 12 yes 100.0 38.2 4.034 10.547 6.513 15 1 yes 1.467 11 23
1 53 GLY QA 92 no 0.0 0.0 0.000 0.210 0.210 2 0 no 0.939 0 2
1 54 ASN QB 33 no 90.0 98.3 5.702 5.802 0.101 11 2 no 0.589 0 1
1 54 ASN QD 8 no 100.0 75.2 3.411 4.534 1.123 16 4 yes 1.417 4 13
1 57 ASN QB 78 no 0.0 0.0 0.000 0.024 0.024 4 4 no 0.257 0 0
1 57 ASN QD 77 no 100.0 0.0 0.000 0.024 0.024 4 4 no 0.257 0 0
1 60 ASN QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 MET QB 22 no 100.0 64.1 4.993 7.790 2.798 13 0 yes 1.575 10 26
1 61 MET QG 54 no 100.0 0.0 0.000 0.033 0.033 6 0 no 0.457 0 0
1 63 TYR QB 39 no 100.0 73.1 7.799 10.674 2.875 10 2 yes 2.570 10 19
1 63 TYR QD 23 yes 100.0 98.5 45.359 46.030 0.671 13 1 yes 1.044 1 8
1 63 TYR QE 30 yes 100.0 93.8 53.855 57.398 3.543 12 4 yes 2.106 8 26
1 64 GLU QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QG 68 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.184 0 0
1 70 LEU QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 70 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 73 TYR QB 11 no 100.0 75.8 9.259 12.207 2.948 15 1 yes 2.028 8 11
1 73 TYR QD 21 no 80.0 81.0 31.760 39.210 7.450 13 0 yes 3.367 21 33
1 73 TYR QE 53 no 80.0 83.4 22.883 27.454 4.571 6 0 yes 3.253 10 15
1 74 TYR QD 43 no 70.0 25.5 5.559 21.766 16.207 9 0 yes 3.276 37 39
1 74 TYR QE 36 no 100.0 67.8 26.034 38.392 12.358 10 1 yes 3.067 28 39
1 76 LEU QB 46 no 90.0 95.5 1.968 2.061 0.093 8 2 no 0.726 0 2
1 76 LEU QD 27 no 90.0 0.0 0.000 1.236 1.236 12 2 yes 1.490 5 12
1 77 ASN QB 88 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.094 0 0
1 80 ARG QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ARG QG 87 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.153 0 0
1 81 LYS QE 61 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.136 0 0
1 81 LYS QG 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.136 0 0
1 82 GLU QG 60 no 0.0 0.0 0.000 0.233 0.233 6 4 no 0.377 0 0
1 83 PRO QD 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLN QB 86 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.160 0 0
1 85 GLN QE 74 no 100.0 0.0 0.000 0.015 0.015 4 2 no 0.083 0 0
1 87 LEU QD 38 no 80.0 0.0 0.000 3.757 3.757 10 2 yes 2.542 7 14
1 88 LEU QB 9 no 100.0 87.8 9.148 10.420 1.272 16 6 yes 1.296 2 17
1 88 LEU QD 1 no 90.0 48.5 9.718 20.022 10.304 33 8 yes 2.532 35 65
1 89 PHE QB 25 no 90.0 65.6 2.505 3.818 1.312 13 4 yes 1.082 2 22
1 89 PHE QD 42 no 70.0 56.7 14.254 25.152 10.898 9 0 yes 3.664 44 54
1 89 PHE QE 44 no 70.0 50.2 18.291 36.448 18.157 9 3 yes 4.237 46 54
1 90 ARG QD 66 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.407 0 0
1 91 PHE QB 16 no 80.0 58.5 0.713 1.218 0.505 15 5 yes 0.945 0 9
1 91 PHE QD 81 no 70.0 29.4 0.360 1.226 0.865 3 0 yes 1.255 4 8
1 91 PHE QE 57 no 90.0 37.9 1.269 3.346 2.076 6 1 yes 1.774 7 13
1 92 MET QB 65 no 100.0 0.0 0.000 0.203 0.203 4 0 no 0.980 0 3
1 95 PRO QB 80 no 100.0 58.6 0.293 0.499 0.207 3 0 no 0.651 0 3
1 96 ASP QB 64 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.112 0 0
1 97 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 MET QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 102 ARG QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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