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 |
|
|
597570 |
2myh   |
25452 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2myh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 26
_Stereo_assign_list.Swap_percentage 47.3
_Stereo_assign_list.Deassign_count 55
_Stereo_assign_list.Deassign_percentage 100.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1527113.625
_Stereo_assign_list.Total_e_high_states 1541702.000
_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 1 CYS QB 47 yes 100.0 1.0 289.980 30516.791 30226.811 170 86 yes 27.535 3211 3260
1 3 SER QB 14 no 45.0 0.0 4.531 34822.391 34817.859 264 126 yes 26.222 5098 5131
1 4 LYS QB 44 no 85.0 0.4 112.416 25457.262 25344.846 184 72 yes 23.857 3495 3570
1 5 ASN QB 40 yes 90.0 0.3 74.283 26995.707 26921.424 197 98 yes 21.231 3773 3788
1 5 ASN QD 4 no 70.0 0.0 17.375 47059.484 47042.109 357 173 yes 23.337 6969 7004
1 6 GLU QB 33 yes 100.0 1.7 283.471 16982.564 16699.094 222 89 yes 21.040 4116 4204
1 6 GLU QG 9 no 95.0 0.2 80.043 32531.574 32451.531 300 136 yes 22.538 5831 5888
1 7 ARG QB 36 no 40.0 0.0 5.481 13622.324 13616.843 218 100 yes 18.818 4185 4304
1 7 ARG QG 52 yes 80.0 0.7 73.291 11087.409 11014.118 156 70 yes 18.629 3033 3064
1 8 CYS QB 19 yes 100.0 1.1 199.457 18088.629 17889.172 259 122 yes 21.131 4766 4928
1 9 GLY QA 37 no 100.0 4.7 667.685 14322.641 13654.956 212 106 yes 21.075 4009 4065
1 10 ASN QB 17 yes 100.0 3.6 605.715 16885.055 16279.340 262 121 yes 19.627 4751 4836
1 10 ASN QD 7 yes 100.0 2.0 507.531 24911.619 24404.088 316 156 yes 17.917 5939 6029
1 12 LEU QB 54 no 55.0 0.2 43.926 19040.662 18996.736 152 70 yes 22.481 2894 2941
1 12 LEU QD 16 no 45.0 0.0 8.373 25556.760 25548.387 263 131 yes 19.427 5197 5229
1 13 TYR QB 12 yes 100.0 0.6 132.412 21788.371 21655.959 278 131 yes 17.715 5175 5266
1 14 GLY QA 11 yes 100.0 0.4 154.676 43682.391 43527.715 297 148 yes 21.183 5756 5850
1 16 LYS QB 34 no 40.0 0.0 2.676 28558.357 28555.682 221 100 yes 23.521 4274 4297
1 16 LYS QG 50 no 40.0 0.1 15.924 21814.982 21799.059 159 75 yes 24.074 3031 3057
1 17 GLY QA 15 yes 100.0 2.8 643.727 22839.936 22196.209 263 131 yes 20.760 5018 5078
1 18 PRO QB 18 no 100.0 3.6 931.363 26053.234 25121.871 260 123 yes 24.736 4931 5046
1 18 PRO QD 8 yes 100.0 0.5 138.551 26584.180 26445.629 303 143 yes 22.873 5734 5755
1 18 PRO QG 42 no 95.0 0.3 35.383 13863.573 13828.190 190 86 yes 22.997 3622 3657
1 19 GLY QA 24 no 100.0 4.9 1151.787 23722.877 22571.090 243 135 yes 25.826 4495 4640
1 20 CYS QB 23 no 45.0 0.5 134.139 24653.969 24519.830 243 124 yes 24.130 4550 4660
1 21 CYS QB 13 yes 100.0 3.5 1755.445 50469.410 48713.965 266 124 yes 29.126 5166 5209
1 22 ASN QB 3 no 55.0 0.0 9.117 75175.703 75166.586 360 175 yes 29.620 6952 6993
1 22 ASN QD 1 yes 75.0 0.2 136.781 86217.563 86080.781 368 184 yes 31.916 7164 7211
1 23 GLY QA 21 yes 100.0 2.6 745.680 28901.973 28156.293 248 122 yes 25.255 4613 4736
1 24 LYS QB 46 yes 80.0 1.9 300.595 15765.818 15465.224 171 74 yes 22.269 3281 3321
1 24 LYS QG 45 no 45.0 0.0 5.906 18973.314 18967.408 175 85 yes 25.114 3366 3386
1 25 CYS QB 31 no 100.0 3.4 534.164 15616.583 15082.419 232 107 yes 20.738 4353 4413
1 26 ILE QG 43 no 70.0 0.8 109.083 14249.813 14140.730 189 89 yes 18.424 3683 3723
1 27 CYS QB 39 no 100.0 1.1 149.408 13967.766 13818.357 204 88 yes 14.720 3580 3746
1 28 ARG QB 32 yes 75.0 0.2 36.143 19086.486 19050.344 224 100 yes 17.814 4129 4209
1 28 ARG QG 49 no 45.0 0.3 59.850 17851.016 17791.166 166 74 yes 18.910 3217 3262
1 30 VAL QG 25 yes 80.0 0.9 234.277 26901.189 26666.912 242 121 yes 19.746 4598 4664
1 31 PRO QB 22 yes 100.0 0.4 287.609 66615.133 66327.523 247 106 yes 28.126 4767 4800
1 31 PRO QD 30 yes 100.0 0.8 374.309 47746.840 47372.531 233 115 yes 25.904 4409 4415
1 31 PRO QG 41 yes 95.0 0.3 169.594 52363.270 52193.676 191 87 yes 27.597 3680 3680
1 32 ARG QB 35 no 40.0 0.4 208.613 49226.941 49018.328 220 91 yes 25.208 4146 4179
1 33 LYS QB 29 yes 85.0 0.5 219.547 46558.254 46338.707 234 101 yes 25.582 4455 4475
1 33 LYS QG 55 no 75.0 1.6 511.273 32495.740 31984.467 146 67 yes 27.046 2810 2826
1 34 GLY QA 10 no 90.0 2.4 815.070 34058.926 33243.855 297 144 yes 21.350 5502 5685
1 35 VAL QG 38 no 85.0 0.3 58.861 20762.932 20704.070 211 102 yes 18.518 4092 4127
1 36 ASN QB 5 no 65.0 0.0 4.785 25728.176 25723.391 334 174 yes 18.674 6405 6482
1 36 ASN QD 2 yes 75.0 0.5 176.965 36874.648 36697.684 366 188 yes 20.569 6964 7044
1 37 SER QB 28 no 70.0 0.1 22.693 16535.932 16513.238 237 113 yes 16.907 4477 4539
1 38 CYS QB 6 yes 100.0 1.4 206.092 15177.039 14970.947 329 159 yes 16.298 6133 6305
1 39 ARG QB 53 yes 100.0 1.2 109.769 9519.561 9409.792 153 71 yes 15.009 2953 2995
1 39 ARG QD 27 no 80.0 1.5 249.140 16110.352 15861.212 239 109 yes 16.165 4446 4523
1 39 ARG QG 51 yes 90.0 0.6 63.518 10485.513 10421.995 159 78 yes 15.249 3023 3061
1 40 CYS QB 48 yes 100.0 0.8 141.910 16860.461 16718.551 169 82 yes 21.291 3096 3133
1 41 MET QB 20 no 100.0 2.0 445.885 22581.730 22135.846 252 106 yes 19.199 4804 4836
1 41 MET QG 26 no 55.0 0.5 132.555 27381.418 27248.863 240 140 yes 21.316 4572 4625
stop_
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