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 |
|
|
497848 |
2kul   |
16738 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kul
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.106
_Stereo_assign_list.Total_e_high_states 25.891
_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 21 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 27 no 10.0 97.4 0.010 0.011 0.000 16 4 no 0.057 0 0
1 26 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 TRP QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 VAL QG 4 no 10.0 77.4 0.005 0.007 0.002 33 4 no 0.076 0 0
1 41 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 47 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.077 0 0
1 48 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.034 0 0
1 52 TYR QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 62 VAL QG 26 no 95.0 0.0 0.000 0.008 0.008 18 0 no 0.192 0 0
1 68 CYS QB 31 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.003 0 0
1 69 VAL QG 5 no 100.0 99.9 0.701 0.702 0.001 32 4 no 0.057 0 0
1 70 VAL QG 25 no 100.0 0.0 0.000 0.009 0.009 19 0 no 0.125 0 0
1 72 VAL QG 23 no 95.0 78.3 0.000 0.000 0.000 21 2 no 0.044 0 0
1 75 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 28 0 no 0.091 0 0
1 81 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LEU QD 68 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 87 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLN QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 22 0 no 0.118 0 0
1 109 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 115 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 LEU QD 104 no 25.0 96.4 0.091 0.095 0.003 1 0 no 0.198 0 0
1 122 ASN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 TYR QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 136 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ASP QB 74 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.101 0 0
1 138 LEU QD 1 no 90.0 99.5 0.895 0.899 0.004 50 12 no 0.094 0 0
1 139 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 154 VAL QG 14 no 100.0 0.0 0.000 0.006 0.006 28 2 no 0.235 0 0
1 155 LEU QD 30 no 30.0 97.2 0.031 0.032 0.001 13 2 no 0.060 0 0
1 157 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 30 12 no 0.059 0 0
1 162 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 174 VAL QG 29 no 85.0 99.3 0.250 0.252 0.002 13 0 no 0.141 0 0
1 176 GLY QA 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 183 LEU QD 18 no 100.0 100.0 6.762 6.766 0.003 24 6 no 0.138 0 0
1 184 LEU QD 3 no 75.0 92.6 0.108 0.117 0.009 34 9 no 0.142 0 0
1 185 LEU QD 2 no 80.0 95.5 0.086 0.090 0.004 42 11 no 0.161 0 0
1 187 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 193 VAL QG 11 no 100.0 99.7 0.990 0.993 0.003 29 6 no 0.103 0 0
1 195 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 196 VAL QG 19 no 50.0 97.8 0.348 0.355 0.008 23 3 no 0.244 0 0
1 198 TYR QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 199 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 200 LEU QD 28 no 80.0 99.4 0.783 0.787 0.004 13 0 no 0.195 0 0
1 208 GLY QA 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 209 VAL QG 48 no 10.0 100.0 0.123 0.123 0.000 5 0 no 0.000 0 0
1 213 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 229 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 234 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 235 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 236 VAL QG 7 no 85.0 99.4 1.014 1.020 0.006 30 0 no 0.199 0 0
1 242 GLY QA 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 243 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 244 LEU QD 8 no 60.0 99.7 0.871 0.874 0.003 30 3 no 0.123 0 0
1 247 LEU QD 16 no 95.0 100.0 5.111 5.112 0.001 24 3 no 0.105 0 0
1 248 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 255 LEU QD 22 no 65.0 100.0 0.340 0.340 0.000 22 2 no 0.023 0 0
1 257 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 259 LEU QD 20 no 100.0 100.0 5.580 5.580 0.000 22 0 no 0.066 0 0
1 265 LEU QD 83 no 45.0 99.9 0.072 0.072 0.000 2 0 no 0.031 0 0
1 267 ASP QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 268 PRO QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 270 TYR QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 271 VAL QG 12 no 60.0 99.3 0.219 0.221 0.002 28 0 no 0.113 0 0
1 273 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 274 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 281 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 294 ASN QB 54 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.108 0 0
1 297 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 306 VAL QG 9 no 100.0 0.0 0.000 0.001 0.001 30 4 no 0.052 0 0
1 309 LEU QD 15 no 75.0 99.8 0.898 0.900 0.002 26 2 no 0.123 0 0
1 316 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.043 0 0
1 317 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 319 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 320 LEU QD 78 no 5.0 100.0 0.041 0.041 0.000 2 0 no 0.000 0 0
1 322 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 324 LEU QD 24 no 100.0 0.0 0.000 0.001 0.001 20 2 no 0.105 0 0
1 325 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.042 0 0
1 326 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 327 GLY QA 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 328 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.094 0 0
1 332 GLY QA 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 336 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 337 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 339 LEU QD 17 no 0.0 0.0 0.000 0.003 0.003 24 5 no 0.176 0 0
1 341 LEU QD 6 no 45.0 98.0 0.454 0.463 0.009 31 8 no 0.222 0 0
1 342 SER QB 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.190 0 0
1 343 VAL QG 35 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.213 0 0
1 344 VAL QG 34 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.110 0 0
1 349 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
stop_
save_
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