NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596908 |
2n1k   |
25564 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 37
_Stereo_assign_list.Swap_percentage 28.2
_Stereo_assign_list.Deassign_count 31
_Stereo_assign_list.Deassign_percentage 23.7
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 40.664
_Stereo_assign_list.Total_e_high_states 369.771
_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 10 PRO QB 34 yes 100.0 80.6 0.590 0.732 0.142 36 24 no 0.147 0 0
1 10 PRO QD 46 yes 100.0 99.9 0.146 0.146 0.000 33 22 no 0.055 0 0
1 10 PRO QG 51 no 92.0 99.5 0.064 0.065 0.000 31 21 no 0.000 0 0
1 11 ASP QB 98 no 72.0 55.5 0.358 0.644 0.287 15 6 yes 1.135 2 7
1 13 PRO QB 85 no 36.0 100.0 0.001 0.001 0.000 20 15 no 0.000 0 0
1 13 PRO QD 45 yes 100.0 82.1 5.734 6.983 1.248 33 22 no 0.182 0 0
1 13 PRO QG 17 no 100.0 98.9 6.456 6.530 0.075 47 28 no 0.125 0 0
1 14 PRO QB 77 no 100.0 92.5 0.055 0.059 0.004 22 17 no 0.142 0 0
1 14 PRO QD 44 no 32.0 9.1 0.001 0.013 0.012 34 29 no 0.157 0 0
1 14 PRO QG 82 no 100.0 96.3 0.263 0.273 0.010 21 18 no 0.000 0 0
1 15 ASP QB 115 no 76.0 30.9 0.011 0.036 0.025 8 4 no 0.243 0 0
1 16 PRO QB 18 no 100.0 83.9 9.180 10.947 1.766 46 28 yes 1.828 14 19
1 16 PRO QD 29 yes 88.0 84.6 2.832 3.348 0.516 38 32 yes 1.761 3 3
1 16 PRO QG 52 no 96.0 96.8 0.430 0.445 0.014 31 25 no 0.000 0 0
1 18 VAL QG 6 no 100.0 93.3 18.749 20.089 1.340 62 43 yes 2.112 5 5
1 19 ASP QB 30 no 84.0 96.7 0.045 0.047 0.002 37 18 no 0.116 0 0
1 20 GLN QB 67 yes 100.0 99.0 0.264 0.267 0.003 24 15 no 0.142 0 0
1 20 GLN QE 116 no 100.0 100.0 0.001 0.001 0.000 8 7 no 0.123 0 0
1 20 GLN QG 106 no 88.0 99.6 0.047 0.047 0.000 13 8 no 0.046 0 0
1 21 VAL QG 58 no 80.0 63.4 2.198 3.464 1.266 29 15 yes 2.056 5 10
1 22 ASP QB 103 no 100.0 89.3 0.929 1.040 0.111 14 5 no 0.907 0 3
1 23 ASP QB 89 yes 80.0 72.7 1.239 1.704 0.465 18 9 no 0.949 0 13
1 25 SER QB 83 no 52.0 68.0 0.848 1.248 0.399 20 6 yes 1.003 1 12
1 26 ILE QG 53 no 100.0 100.0 0.440 0.440 0.000 30 9 no 0.000 0 0
1 27 VAL QG 7 no 100.0 97.8 14.384 14.707 0.323 61 40 no 0.321 0 0
1 28 VAL QG 1 no 100.0 99.3 22.506 22.675 0.169 83 46 no 0.279 0 0
1 29 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 29 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 30 TRP QB 55 yes 100.0 94.8 4.872 5.138 0.266 30 14 no 0.861 0 11
1 31 SER QB 93 no 20.0 3.3 0.000 0.011 0.010 17 12 no 0.000 0 0
1 32 ARG QB 48 no 64.0 64.6 1.589 2.459 0.870 33 25 yes 1.029 2 27
1 32 ARG QD 72 no 64.0 42.3 1.085 2.567 1.482 23 19 yes 1.386 12 41
1 32 ARG QG 61 no 64.0 27.2 0.273 1.005 0.732 27 18 yes 1.281 16 16
1 33 PRO QB 20 yes 100.0 99.4 2.783 2.799 0.016 44 29 no 0.191 0 0
1 33 PRO QD 10 no 100.0 96.0 2.331 2.430 0.098 55 35 no 0.536 0 2
1 33 PRO QG 13 yes 100.0 93.3 3.416 3.660 0.244 50 37 no 0.165 0 0
1 34 GLN QB 76 no 44.0 10.4 0.033 0.321 0.288 22 14 yes 0.703 0 14
1 34 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 34 GLN QG 90 no 92.0 52.8 0.050 0.094 0.044 18 12 no 0.700 0 2
1 36 PRO QB 129 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 PRO QD 63 yes 84.0 83.4 0.159 0.190 0.032 26 17 no 0.375 0 0
1 36 PRO QG 100 no 100.0 100.0 0.031 0.031 0.000 15 12 no 0.375 0 0
1 37 ILE QG 19 yes 100.0 80.7 1.219 1.510 0.291 45 23 yes 1.698 3 4
1 39 GLY QA 62 no 100.0 98.9 3.027 3.060 0.033 26 9 no 0.198 0 0
1 40 TYR QB 23 no 100.0 94.2 1.731 1.837 0.106 42 17 no 0.907 0 3
1 41 ARG QB 21 no 100.0 83.0 7.759 9.347 1.588 43 29 no 0.445 0 0
1 41 ARG QD 24 yes 84.0 50.1 0.915 1.826 0.910 42 31 no 0.641 0 6
1 41 ARG QG 28 no 68.0 64.2 1.431 2.228 0.797 38 27 yes 1.850 17 17
1 42 ILE QG 32 yes 100.0 98.3 0.971 0.988 0.016 36 17 no 0.113 0 0
1 43 VAL QG 14 no 100.0 98.9 19.890 20.102 0.212 49 20 no 0.239 0 0
1 44 TYR QB 128 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 45 SER QB 118 no 68.0 4.0 0.013 0.319 0.306 7 5 yes 1.196 4 7
1 46 PRO QB 79 no 52.0 32.3 0.253 0.782 0.529 22 20 no 0.500 0 1
1 46 PRO QD 57 no 56.0 47.2 0.382 0.808 0.426 30 25 yes 0.927 0 27
1 46 PRO QG 66 no 36.0 56.4 0.021 0.038 0.017 25 23 no 0.155 0 0
1 47 SER QB 120 no 8.0 100.0 0.003 0.003 0.000 5 4 no 0.000 0 0
1 48 VAL QG 105 no 80.0 50.2 0.328 0.652 0.325 13 5 yes 1.282 4 10
1 49 GLU QB 109 no 68.0 77.7 0.048 0.062 0.014 11 7 no 0.190 0 0
1 49 GLU QG 110 no 96.0 97.5 0.002 0.002 0.000 10 7 no 0.176 0 0
1 50 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 51 SER QB 119 no 64.0 52.4 0.557 1.064 0.507 6 2 yes 1.339 8 9
1 54 GLU QB 124 no 100.0 81.3 0.003 0.003 0.001 3 3 no 0.000 0 0
1 54 GLU QG 31 yes 100.0 95.5 0.302 0.317 0.014 37 24 no 0.389 0 0
1 55 LEU QB 15 no 100.0 93.7 3.860 4.120 0.260 48 21 no 0.436 0 0
1 55 LEU QD 127 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 ASN QD 102 no 88.0 41.8 0.148 0.355 0.207 14 5 yes 1.405 3 3
1 57 LEU QB 16 yes 100.0 95.3 1.182 1.239 0.058 48 30 no 0.277 0 0
1 57 LEU QD 2 no 100.0 98.9 11.779 11.906 0.128 68 42 no 0.231 0 0
1 58 PRO QB 84 yes 100.0 76.6 0.391 0.511 0.120 20 12 no 0.907 0 3
1 58 PRO QD 42 no 52.0 8.1 0.006 0.080 0.073 34 25 no 0.143 0 0
1 58 PRO QG 56 yes 100.0 99.8 1.044 1.046 0.002 30 18 no 0.063 0 0
1 59 GLU QB 27 no 100.0 99.1 0.077 0.077 0.001 38 26 no 0.262 0 0
1 59 GLU QG 69 yes 100.0 100.0 0.118 0.118 0.000 23 8 no 0.000 0 0
1 62 ASN QB 92 yes 100.0 99.4 1.712 1.723 0.011 17 8 no 0.168 0 0
1 62 ASN QD 107 no 100.0 100.0 0.380 0.380 0.000 12 5 no 0.000 0 0
1 63 SER QB 131 no 36.0 35.3 0.010 0.029 0.018 1 1 no 0.000 0 0
1 64 VAL QG 3 no 100.0 95.3 7.085 7.433 0.348 65 42 no 0.364 0 0
1 66 LEU QB 22 no 100.0 94.4 3.044 3.224 0.181 42 16 no 0.435 0 0
1 66 LEU QD 9 no 100.0 99.1 40.012 40.364 0.352 58 28 no 0.435 0 0
1 67 SER QB 101 no 72.0 57.8 0.937 1.620 0.683 14 4 yes 1.580 18 20
1 68 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 69 LEU QB 36 no 100.0 93.9 1.536 1.635 0.099 35 15 no 0.339 0 0
1 69 LEU QD 12 no 100.0 96.0 11.893 12.393 0.499 52 19 no 0.339 0 0
1 70 GLN QB 11 no 68.0 15.7 0.093 0.593 0.500 53 45 yes 1.053 6 17
1 70 GLN QE 112 no 4.0 100.0 0.000 0.000 0.000 10 9 no 0.000 0 0
1 70 GLN QG 91 no 32.0 11.8 0.030 0.259 0.228 18 15 yes 1.248 3 6
1 71 PRO QB 33 no 100.0 90.1 4.313 4.788 0.475 36 24 no 0.850 0 7
1 71 PRO QD 39 yes 100.0 100.0 1.590 1.590 0.000 35 29 no 0.044 0 0
1 71 PRO QG 43 no 100.0 100.0 0.119 0.119 0.000 34 27 no 0.000 0 0
1 72 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 73 VAL QG 8 no 100.0 84.8 6.780 7.998 1.218 59 38 yes 1.342 12 12
1 74 GLN QB 78 no 68.0 61.5 0.379 0.617 0.238 22 20 no 0.839 0 8
1 74 GLN QE 88 yes 100.0 86.2 0.688 0.799 0.110 19 15 no 0.427 0 0
1 74 GLN QG 71 no 44.0 9.4 0.150 1.600 1.450 23 15 yes 1.163 10 26
1 75 TYR QB 54 no 100.0 99.5 2.261 2.271 0.010 30 11 no 0.183 0 0
1 76 ASN QB 74 yes 96.0 97.0 2.345 2.417 0.071 22 12 yes 1.334 1 1
1 76 ASN QD 97 no 40.0 48.5 0.141 0.291 0.150 16 11 no 0.871 0 5
1 77 ILE QG 25 yes 100.0 92.5 2.068 2.236 0.167 40 20 no 0.330 0 0
1 79 ILE QG 35 yes 100.0 93.3 6.714 7.200 0.486 35 14 no 0.448 0 0
1 80 TYR QB 87 yes 100.0 93.7 4.358 4.650 0.292 19 15 no 0.075 0 0
1 82 VAL QG 4 no 100.0 92.5 21.826 23.597 1.771 62 27 yes 1.527 2 11
1 83 GLU QB 41 no 68.0 42.5 0.697 1.641 0.944 34 23 yes 0.972 0 61
1 83 GLU QG 70 no 64.0 27.9 0.248 0.890 0.642 23 15 no 0.971 0 12
1 84 GLU QB 99 yes 100.0 100.0 0.540 0.540 0.000 15 10 no 0.037 0 0
1 84 GLU QG 95 yes 100.0 97.9 0.315 0.322 0.007 16 6 no 0.138 0 0
1 85 ASN QB 104 no 100.0 100.0 0.000 0.000 0.000 14 8 no 0.003 0 0
1 85 ASN QD 121 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 GLN QB 75 no 68.0 42.2 0.708 1.681 0.972 22 14 yes 1.532 8 16
1 86 GLN QE 117 no 40.0 98.8 0.119 0.120 0.001 7 2 no 0.276 0 0
1 86 GLN QG 126 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 87 GLU QB 65 no 68.0 10.5 0.380 3.631 3.250 25 17 yes 1.084 13 32
1 87 GLU QG 38 yes 92.0 58.3 3.994 6.853 2.859 35 26 yes 1.155 1 19
1 88 SER QB 49 yes 92.0 89.3 0.816 0.915 0.098 32 12 no 0.835 0 4
1 90 PRO QB 73 yes 100.0 100.0 1.556 1.556 0.000 22 12 no 0.017 0 0
1 90 PRO QD 59 yes 100.0 98.1 0.865 0.882 0.017 28 17 no 0.294 0 0
1 90 PRO QG 64 no 100.0 99.3 0.835 0.841 0.006 25 14 no 0.089 0 0
1 91 VAL QG 5 no 100.0 93.1 17.117 18.391 1.273 62 37 no 0.343 0 0
1 92 VAL QG 26 no 100.0 98.0 9.328 9.518 0.190 39 25 no 0.215 0 0
1 93 ILE QG 40 yes 92.0 86.4 0.137 0.158 0.021 34 18 no 0.469 0 0
1 94 GLN QB 47 yes 100.0 90.1 0.629 0.699 0.069 33 25 no 0.155 0 0
1 94 GLN QE 114 no 92.0 85.1 0.058 0.068 0.010 9 8 no 0.420 0 0
1 94 GLN QG 96 no 48.0 25.4 0.015 0.059 0.044 16 9 no 0.351 0 0
1 95 GLN QB 50 no 72.0 24.1 0.146 0.608 0.461 31 20 yes 1.609 5 6
1 95 GLN QE 37 yes 92.0 93.0 3.351 3.602 0.251 35 23 no 0.873 0 1
1 95 GLN QG 111 yes 96.0 95.3 1.404 1.473 0.069 10 8 yes 1.257 1 1
1 96 GLU QB 81 no 48.0 29.1 0.303 1.043 0.740 21 15 no 0.770 0 24
1 96 GLU QG 60 no 40.0 89.6 1.231 1.374 0.143 27 16 yes 1.722 14 20
1 99 GLY QA 80 no 80.0 92.9 0.413 0.445 0.031 21 11 no 0.710 0 2
1 101 PRO QB 94 no 100.0 99.1 0.139 0.140 0.001 17 14 no 0.142 0 0
1 101 PRO QD 68 yes 100.0 100.0 0.756 0.756 0.000 24 18 no 0.050 0 0
1 101 PRO QG 86 yes 100.0 100.0 0.686 0.686 0.000 20 16 no 0.028 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 11:13:23 PM GMT (wattos1)