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 |
|
|
571540 |
2miu   |
19694 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2miu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 8.7
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 205.696
_Stereo_assign_list.Total_e_high_states 1815.272
_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 GLU QB 112 no 100.0 98.7 1.364 1.382 0.018 6 0 no 0.231 0 0
1 4 ARG QB 59 no 100.0 98.8 2.140 2.166 0.027 13 4 no 0.145 0 0
1 4 ARG QD 81 no 100.0 99.8 0.474 0.475 0.001 10 4 no 0.060 0 0
1 4 ARG QG 111 no 100.0 99.8 1.649 1.653 0.004 6 0 no 0.092 0 0
1 5 PHE QB 50 no 100.0 99.5 3.988 4.008 0.020 15 6 no 0.108 0 0
1 5 PHE QD 58 no 100.0 100.0 41.820 41.834 0.014 14 7 no 0.108 0 0
1 5 PHE QE 105 no 100.0 100.0 27.238 27.242 0.003 7 5 no 0.067 0 0
1 7 CYS QB 2 no 100.0 99.7 15.499 15.551 0.052 40 13 no 0.139 0 0
1 8 HIS QB 15 no 100.0 25.5 10.038 39.350 29.313 24 12 no 0.224 0 0
1 9 HIS QB 27 no 100.0 51.8 4.593 8.860 4.267 21 12 no 0.230 0 0
1 10 CYS QB 51 no 100.0 100.0 8.627 8.629 0.002 15 7 no 0.053 0 0
1 11 ASN QB 70 no 100.0 98.0 1.769 1.805 0.036 11 4 no 0.206 0 0
1 11 ASN QD 122 no 100.0 99.5 0.831 0.835 0.004 4 4 no 0.137 0 0
1 12 GLU QB 96 no 100.0 100.0 5.267 5.267 0.000 8 2 no 0.027 0 0
1 12 GLU QG 52 no 100.0 99.7 5.289 5.304 0.015 15 9 no 0.132 0 0
1 14 LEU QB 12 no 100.0 74.6 16.468 22.069 5.600 25 11 no 0.174 0 0
1 14 LEU QD 1 no 100.0 82.3 39.428 47.894 8.466 41 20 no 0.135 0 0
1 15 PHE QB 66 no 100.0 99.7 5.095 5.110 0.016 12 6 no 0.095 0 0
1 15 PHE QD 45 yes 100.0 99.9 83.501 83.566 0.065 16 11 no 0.176 0 0
1 15 PHE QE 90 yes 100.0 100.0 73.567 73.567 0.000 9 5 no 0.025 0 0
1 16 GLY QA 72 no 100.0 100.0 3.438 3.439 0.002 11 5 no 0.050 0 0
1 17 LYS QB 85 no 100.0 96.7 3.572 3.693 0.121 10 6 no 0.059 0 0
1 17 LYS QG 110 no 100.0 97.5 0.071 0.073 0.002 6 0 no 0.177 0 0
1 18 LYS QG 93 no 55.0 76.9 0.040 0.052 0.012 8 0 no 0.172 0 0
1 19 TYR QD 28 no 100.0 100.0 98.362 98.373 0.011 20 7 no 0.121 0 0
1 19 TYR QE 104 no 100.0 100.0 47.202 47.202 0.000 7 5 no 0.006 0 0
1 20 ILE QG 92 no 100.0 99.9 3.459 3.464 0.005 8 0 no 0.113 0 0
1 21 LEU QB 56 no 100.0 99.7 6.427 6.445 0.018 14 4 no 0.190 0 0
1 21 LEU QD 20 no 100.0 100.0 5.197 5.197 0.000 23 12 no 0.000 0 0
1 22 ARG QB 53 no 100.0 99.5 4.351 4.373 0.021 15 10 no 0.261 0 0
1 22 ARG QD 46 no 100.0 22.7 2.221 9.770 7.548 16 12 no 0.218 0 0
1 22 ARG QG 82 no 100.0 97.8 1.194 1.221 0.026 10 5 no 0.268 0 0
1 23 GLU QB 109 no 100.0 100.0 0.760 0.760 0.000 6 0 no 0.031 0 0
1 25 SER QB 44 no 100.0 99.8 2.188 2.192 0.004 16 11 no 0.135 0 0
1 26 PRO QB 21 no 100.0 99.9 8.480 8.485 0.006 23 14 no 0.079 0 0
1 26 PRO QD 54 no 100.0 99.4 7.188 7.231 0.043 15 11 no 0.224 0 0
1 26 PRO QG 37 no 100.0 99.9 6.677 6.684 0.007 17 6 no 0.082 0 0
1 27 TYR QD 13 yes 100.0 100.0 118.930 118.980 0.050 25 14 no 0.253 0 0
1 27 TYR QE 33 yes 100.0 100.0 104.598 104.649 0.051 19 14 no 0.261 0 0
1 28 CYS QB 6 no 100.0 25.4 21.206 83.560 62.354 30 15 no 0.148 0 0
1 29 VAL QG 48 no 100.0 98.0 5.904 6.027 0.123 15 5 no 0.057 0 0
1 30 VAL QG 87 no 100.0 99.9 2.346 2.348 0.002 9 1 no 0.048 0 0
1 31 CYS QB 11 no 100.0 72.0 10.975 15.242 4.267 25 10 no 0.121 0 0
1 32 PHE QB 36 no 100.0 99.9 4.435 4.438 0.003 17 6 no 0.107 0 0
1 32 PHE QD 43 no 100.0 100.0 76.538 76.545 0.007 16 8 no 0.138 0 0
1 32 PHE QE 103 no 100.0 100.0 44.140 44.141 0.001 7 4 no 0.061 0 0
1 33 GLU QB 47 no 100.0 99.8 6.286 6.299 0.013 15 4 no 0.145 0 0
1 33 GLU QG 78 no 100.0 96.2 1.215 1.263 0.048 10 2 no 0.226 0 0
1 35 LEU QB 65 no 100.0 100.0 3.293 3.294 0.000 12 4 no 0.027 0 0
1 35 LEU QD 16 no 100.0 65.9 12.200 18.507 6.307 24 13 no 0.000 0 0
1 36 PHE QB 61 no 100.0 83.6 2.913 3.484 0.572 13 6 no 0.176 0 0
1 36 PHE QD 84 yes 100.0 100.0 4.655 4.655 0.000 10 6 no 0.027 0 0
1 36 PHE QE 106 yes 100.0 100.0 13.544 13.545 0.000 7 6 no 0.053 0 0
1 38 ASN QB 25 no 100.0 99.7 3.983 3.994 0.011 21 10 no 0.113 0 0
1 38 ASN QD 121 no 100.0 100.0 0.310 0.310 0.000 4 4 no 0.030 0 0
1 40 CYS QB 9 no 100.0 99.9 8.812 8.820 0.008 26 6 no 0.091 0 0
1 41 GLU QB 68 no 100.0 99.6 2.718 2.730 0.012 11 0 no 0.122 0 0
1 41 GLU QG 63 no 100.0 99.2 3.880 3.911 0.031 12 0 no 0.126 0 0
1 42 GLU QB 41 no 100.0 98.6 1.343 1.362 0.019 16 4 no 0.165 0 0
1 42 GLU QG 88 no 100.0 100.0 5.551 5.553 0.002 9 3 no 0.052 0 0
1 43 CYS QB 86 no 100.0 100.0 1.346 1.346 0.000 9 0 no 0.000 0 0
1 44 GLY QA 116 no 100.0 100.0 0.820 0.820 0.000 5 1 no 0.024 0 0
1 46 PRO QB 69 no 100.0 96.4 1.136 1.178 0.043 11 3 no 0.225 0 0
1 46 PRO QD 97 no 100.0 93.0 0.591 0.635 0.044 8 3 no 0.225 0 0
1 46 PRO QG 124 no 100.0 99.6 0.219 0.220 0.001 3 0 no 0.065 0 0
1 47 ILE QG 42 no 100.0 99.8 7.046 7.058 0.012 16 7 no 0.137 0 0
1 48 GLY QA 64 no 100.0 99.6 0.312 0.313 0.001 12 4 no 0.067 0 0
1 51 CYS QB 108 no 95.0 100.0 0.163 0.163 0.000 6 0 no 0.000 0 0
1 52 LYS QG 100 no 45.0 91.1 0.090 0.099 0.009 7 0 no 0.235 0 0
1 53 ASP QB 99 no 70.0 100.0 0.100 0.100 0.000 7 0 no 0.022 0 0
1 54 LEU QB 22 no 100.0 100.0 4.699 4.699 0.000 22 10 no 0.000 0 0
1 54 LEU QD 5 no 100.0 91.9 18.077 19.670 1.593 30 14 no 0.000 0 0
1 56 TYR QB 29 no 100.0 9.8 2.508 25.562 23.053 20 10 no 0.112 0 0
1 56 TYR QD 91 no 100.0 100.0 34.962 34.968 0.007 9 6 no 0.122 0 0
1 57 LYS QB 95 no 100.0 98.7 1.525 1.545 0.019 8 2 no 0.160 0 0
1 57 LYS QG 94 no 100.0 99.8 0.903 0.905 0.001 8 2 no 0.073 0 0
1 58 ASP QB 101 no 100.0 100.0 0.983 0.983 0.000 7 2 no 0.021 0 0
1 59 ARG QB 60 no 100.0 100.0 2.016 2.017 0.001 13 5 no 0.086 0 0
1 59 ARG QD 34 no 100.0 99.4 1.502 1.511 0.009 18 4 no 0.095 0 0
1 59 ARG QG 74 no 100.0 97.7 1.426 1.460 0.034 10 0 no 0.264 0 0
1 60 HIS QB 57 no 100.0 99.6 2.158 2.166 0.008 14 5 no 0.137 0 0
1 61 TRP QB 23 no 100.0 99.6 8.794 8.830 0.035 22 13 no 0.211 0 0
1 62 HIS QB 127 no 100.0 100.0 0.521 0.521 0.000 1 1 no 0.000 0 0
1 65 CYS QB 19 no 100.0 100.0 7.414 7.415 0.001 23 10 no 0.052 0 0
1 66 PHE QB 14 no 100.0 99.8 7.491 7.506 0.015 24 12 no 0.095 0 0
1 66 PHE QD 7 yes 100.0 100.0 118.520 118.562 0.042 29 20 no 0.215 0 0
1 66 PHE QE 117 yes 100.0 100.0 23.449 23.449 0.000 5 5 no 0.000 0 0
1 67 HIS QB 39 no 100.0 99.9 2.361 2.365 0.004 16 2 no 0.092 0 0
1 68 CYS QB 10 no 100.0 99.9 13.421 13.436 0.014 25 6 no 0.105 0 0
1 69 SER QB 38 no 100.0 99.9 1.892 1.894 0.002 17 8 no 0.068 0 0
1 70 GLN QB 80 no 100.0 100.0 1.335 1.335 0.000 10 4 no 0.013 0 0
1 70 GLN QE 98 no 100.0 92.4 0.394 0.427 0.032 8 8 no 0.182 0 0
1 70 GLN QG 32 no 100.0 98.4 4.474 4.546 0.072 19 8 no 0.187 0 0
1 71 CYS QB 77 no 100.0 100.0 6.071 6.072 0.000 10 2 no 0.066 0 0
1 72 ARG QB 113 no 75.0 46.6 0.009 0.020 0.011 6 2 no 0.242 0 0
1 72 ARG QG 118 no 95.0 99.3 0.000 0.000 0.000 4 0 no 0.056 0 0
1 73 ASN QB 49 no 100.0 99.0 4.896 4.944 0.048 15 6 no 0.193 0 0
1 73 ASN QD 114 no 100.0 99.0 1.427 1.441 0.014 6 4 no 0.104 0 0
1 74 SER QB 123 no 100.0 100.0 0.644 0.644 0.000 3 0 no 0.000 0 0
1 75 LEU QB 73 no 100.0 99.1 2.750 2.775 0.025 11 8 no 0.189 0 0
1 75 LEU QD 3 no 100.0 79.2 16.971 21.423 4.452 39 22 no 0.000 0 0
1 76 VAL QG 24 no 100.0 100.0 3.848 3.848 0.000 21 8 no 0.000 0 0
1 77 ASP QB 125 no 25.0 100.0 0.079 0.079 0.000 3 1 no 0.017 0 0
1 78 LYS QB 83 no 100.0 99.4 1.487 1.496 0.009 10 6 no 0.134 0 0
1 78 LYS QG 79 no 100.0 100.0 0.926 0.926 0.000 10 4 no 0.000 0 0
1 79 PRO QB 102 no 100.0 92.3 0.093 0.101 0.008 7 3 no 0.076 0 0
1 79 PRO QD 62 no 100.0 99.4 0.871 0.876 0.005 13 11 no 0.076 0 0
1 79 PRO QG 115 no 100.0 89.9 0.028 0.031 0.003 5 0 no 0.059 0 0
1 80 PHE QB 31 no 100.0 99.4 8.701 8.757 0.056 20 12 no 0.211 0 0
1 80 PHE QD 30 no 100.0 100.0 75.645 75.662 0.017 20 11 no 0.142 0 0
1 80 PHE QE 126 no 100.0 100.0 2.900 2.900 0.000 2 1 no 0.000 0 0
1 83 LYS QB 18 no 100.0 43.5 27.314 62.751 35.436 23 7 no 0.025 0 0
1 83 LYS QG 55 no 100.0 100.0 5.967 5.968 0.000 14 3 no 0.030 0 0
1 84 GLU QB 76 no 100.0 99.6 1.293 1.298 0.005 10 2 no 0.071 0 0
1 85 ASP QB 71 no 100.0 99.5 4.658 4.680 0.022 11 5 no 0.145 0 0
1 86 GLN QE 120 no 100.0 99.9 0.255 0.255 0.000 4 4 no 0.032 0 0
1 86 GLN QG 17 no 100.0 99.6 7.875 7.908 0.033 24 15 no 0.157 0 0
1 87 LEU QB 26 no 100.0 99.5 5.473 5.502 0.029 21 12 no 0.144 0 0
1 87 LEU QD 8 no 100.0 96.2 10.128 10.527 0.398 28 14 no 0.000 0 0
1 88 LEU QD 4 no 100.0 76.3 21.610 28.337 6.727 34 14 no 0.000 0 0
1 89 CYS QB 75 no 100.0 99.8 2.269 2.274 0.005 10 1 no 0.073 0 0
1 91 ASP QB 107 no 100.0 98.4 0.940 0.955 0.015 6 0 no 0.128 0 0
1 93 TYR QB 40 no 100.0 81.6 1.858 2.276 0.419 16 4 no 0.123 0 0
1 93 TYR QD 35 yes 100.0 100.0 63.512 63.512 0.000 17 5 no 0.040 0 0
1 93 TYR QE 67 yes 100.0 100.0 37.411 37.416 0.005 12 7 no 0.089 0 0
1 97 TYR QB 89 no 35.0 9.2 0.025 0.272 0.247 9 4 no 0.434 0 0
1 97 TYR QD 119 yes 85.0 76.3 9.744 12.764 3.020 4 2 yes 3.828 6 6
stop_
save_
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