NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563307 |
2m6x   |
19162 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m6x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 114
_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 15
_Stereo_assign_list.Total_e_low_states 1.003
_Stereo_assign_list.Total_e_high_states 191.995
_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 5 VAL QG 30 no 100.0 100.0 6.108 6.111 0.003 3 0 no 0.127 0 0
1 8 LEU QD 29 no 100.0 100.0 4.965 4.967 0.002 3 0 no 0.125 0 0
1 9 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 114 no 100.0 100.0 0.029 0.029 0.000 1 0 no 0.000 0 0
1 18 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 TRP QB 65 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.265 0 0
1 22 GLY QA 112 no 100.0 100.0 0.088 0.088 0.000 1 0 no 0.000 0 0
1 23 LEU QD 64 no 93.3 99.7 1.516 1.520 0.004 2 0 no 0.099 0 0
1 24 LEU QD 111 no 33.3 96.0 0.359 0.374 0.015 1 0 no 0.473 0 0
1 26 VAL QG 28 no 100.0 100.0 3.429 3.430 0.002 3 0 no 0.081 0 0
1 31 HIS QB 63 no 100.0 0.0 0.000 0.030 0.030 2 0 no 0.676 0 1
1 33 LYS QE 62 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.186 0 0
1 36 LEU QD 110 no 100.0 99.7 3.372 3.382 0.011 1 0 no 0.217 0 0
1 39 GLY QA 109 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
1 45 LEU QD 12 no 100.0 97.8 1.077 1.102 0.024 4 0 no 0.271 0 0
1 46 GLY QA 61 no 100.0 100.0 0.179 0.179 0.000 2 0 no 0.000 0 0
1 49 PRO QD 6 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.266 0 0
1 50 LEU QD 108 no 100.0 99.7 4.496 4.510 0.014 1 0 no 0.346 0 0
1 52 LEU QD 107 no 80.0 98.9 0.822 0.831 0.009 1 0 no 0.173 0 0
2 5 VAL QG 27 no 100.0 99.9 7.089 7.093 0.004 3 0 no 0.125 0 0
2 8 LEU QD 26 no 100.0 99.9 4.487 4.491 0.004 3 0 no 0.231 0 0
2 9 ASN QB 60 no 100.0 0.0 0.000 0.040 0.040 2 0 no 0.774 0 1
2 15 GLY QA 106 no 100.0 100.0 0.033 0.033 0.000 1 0 no 0.000 0 0
2 18 GLY QA 105 no 20.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 21 TRP QB 59 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.151 0 0
2 22 GLY QA 104 no 100.0 100.0 0.096 0.096 0.000 1 0 no 0.000 0 0
2 23 LEU QD 58 no 100.0 100.0 6.959 6.961 0.001 2 0 no 0.076 0 0
2 24 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 26 VAL QG 25 no 100.0 99.9 4.160 4.165 0.005 3 0 no 0.131 0 0
2 31 HIS QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 LYS QE 56 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.098 0 0
2 36 LEU QD 102 no 93.3 99.6 1.544 1.549 0.006 1 0 no 0.169 0 0
2 39 GLY QA 101 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
2 45 LEU QD 11 no 100.0 99.9 6.243 6.250 0.006 4 0 no 0.144 0 0
2 46 GLY QA 55 no 100.0 100.0 0.174 0.174 0.000 2 0 no 0.000 0 0
2 49 PRO QD 5 no 13.3 0.0 0.000 0.120 0.120 6 0 no 0.385 0 0
2 50 LEU QD 100 no 93.3 99.8 3.357 3.366 0.008 1 0 no 0.182 0 0
2 52 LEU QD 99 no 100.0 98.3 1.654 1.683 0.029 1 0 no 0.272 0 0
3 5 VAL QG 24 no 100.0 100.0 6.719 6.721 0.001 3 0 no 0.084 0 0
3 8 LEU QD 23 no 100.0 99.8 5.379 5.387 0.008 3 0 no 0.155 0 0
3 9 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 15 GLY QA 98 no 100.0 100.0 0.035 0.035 0.000 1 0 no 0.000 0 0
3 18 GLY QA 97 no 6.7 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 21 TRP QB 53 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.160 0 0
3 22 GLY QA 96 no 100.0 100.0 0.086 0.086 0.000 1 0 no 0.000 0 0
3 23 LEU QD 52 no 100.0 99.8 1.410 1.412 0.003 2 0 no 0.181 0 0
3 24 LEU QD 95 no 66.7 100.0 0.464 0.464 0.000 1 0 no 0.002 0 0
3 26 VAL QG 22 no 100.0 99.9 4.685 4.691 0.006 3 0 no 0.190 0 0
3 31 HIS QB 51 no 100.0 0.0 0.000 0.029 0.029 2 0 no 0.663 0 1
3 33 LYS QE 50 no 100.0 0.0 0.000 0.066 0.066 2 0 no 0.510 0 2
3 36 LEU QD 94 no 100.0 100.0 3.602 3.603 0.001 1 0 no 0.044 0 0
3 39 GLY QA 93 no 100.0 100.0 0.037 0.037 0.000 1 0 no 0.000 0 0
3 45 LEU QD 10 no 100.0 99.9 7.154 7.164 0.010 4 0 no 0.181 0 0
3 46 GLY QA 49 no 100.0 100.0 0.392 0.392 0.000 2 0 no 0.000 0 0
3 49 PRO QD 4 no 86.7 0.0 0.000 0.026 0.026 6 0 no 0.366 0 0
3 50 LEU QD 92 no 93.3 99.5 4.120 4.143 0.023 1 0 no 0.305 0 0
3 52 LEU QD 91 no 86.7 99.1 0.676 0.682 0.006 1 0 no 0.242 0 0
4 5 VAL QG 21 no 100.0 100.0 6.733 6.735 0.003 3 0 no 0.116 0 0
4 8 LEU QD 20 no 100.0 99.9 5.113 5.116 0.003 3 0 no 0.092 0 0
4 9 ASN QB 48 no 100.0 0.0 0.000 0.039 0.039 2 0 no 0.763 0 1
4 15 GLY QA 90 no 100.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
4 18 GLY QA 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
4 21 TRP QB 47 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.213 0 0
4 22 GLY QA 88 no 100.0 100.0 0.095 0.095 0.000 1 0 no 0.000 0 0
4 23 LEU QD 46 no 93.3 100.0 2.262 2.263 0.001 2 0 no 0.060 0 0
4 24 LEU QD 87 no 13.3 100.0 0.104 0.104 0.000 1 0 no 0.000 0 0
4 26 VAL QG 19 no 100.0 99.7 2.744 2.751 0.007 3 0 no 0.156 0 0
4 31 HIS QB 45 no 100.0 0.0 0.000 0.063 0.063 2 0 no 0.692 0 2
4 33 LYS QE 44 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.118 0 0
4 36 LEU QD 86 no 100.0 99.9 3.846 3.850 0.004 1 0 no 0.100 0 0
4 39 GLY QA 85 no 100.0 100.0 0.030 0.030 0.000 1 0 no 0.000 0 0
4 45 LEU QD 9 no 100.0 99.8 4.497 4.507 0.010 4 0 no 0.134 0 0
4 46 GLY QA 43 no 100.0 100.0 0.173 0.173 0.000 2 0 no 0.000 0 0
4 49 PRO QD 3 no 6.7 0.0 0.000 0.009 0.009 6 0 no 0.157 0 0
4 50 LEU QD 84 no 100.0 99.7 3.599 3.610 0.011 1 0 no 0.256 0 0
4 52 LEU QD 83 no 20.0 99.3 0.122 0.123 0.001 1 0 no 0.084 0 0
5 5 VAL QG 18 no 100.0 99.9 6.328 6.334 0.006 3 0 no 0.133 0 0
5 8 LEU QD 17 no 100.0 99.8 4.422 4.430 0.008 3 0 no 0.193 0 0
5 9 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
5 15 GLY QA 82 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
5 18 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
5 21 TRP QB 41 no 0.0 0.0 0.000 0.011 0.011 2 0 no 0.195 0 0
5 22 GLY QA 80 no 100.0 100.0 0.091 0.091 0.000 1 0 no 0.000 0 0
5 23 LEU QD 40 no 100.0 99.8 2.695 2.700 0.005 2 0 no 0.139 0 0
5 24 LEU QD 79 no 13.3 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
5 26 VAL QG 16 no 100.0 99.9 3.716 3.720 0.003 3 0 no 0.156 0 0
5 31 HIS QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
5 33 LYS QE 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
5 36 LEU QD 78 no 100.0 99.5 3.688 3.706 0.018 1 0 no 0.442 0 0
5 39 GLY QA 77 no 100.0 100.0 0.035 0.035 0.000 1 0 no 0.000 0 0
5 45 LEU QD 8 no 100.0 99.8 7.172 7.184 0.012 4 0 no 0.261 0 0
5 46 GLY QA 37 no 100.0 100.0 0.358 0.358 0.000 2 0 no 0.000 0 0
5 49 PRO QD 2 no 100.0 0.0 0.000 0.017 0.017 6 0 no 0.178 0 0
5 50 LEU QD 76 no 100.0 99.3 4.123 4.152 0.029 1 0 no 0.402 0 0
5 52 LEU QD 75 no 86.7 99.8 0.816 0.818 0.002 1 0 no 0.084 0 0
6 5 VAL QG 15 no 100.0 100.0 6.943 6.946 0.003 3 0 no 0.121 0 0
6 8 LEU QD 14 no 100.0 99.9 4.864 4.869 0.005 3 0 no 0.154 0 0
6 9 ASN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
6 15 GLY QA 74 no 100.0 100.0 0.031 0.031 0.000 1 0 no 0.000 0 0
6 18 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
6 21 TRP QB 35 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.215 0 0
6 22 GLY QA 72 no 100.0 100.0 0.094 0.094 0.000 1 0 no 0.000 0 0
6 23 LEU QD 34 no 100.0 99.9 1.701 1.703 0.001 2 0 no 0.098 0 0
6 24 LEU QD 71 no 60.0 96.3 0.515 0.535 0.020 1 0 no 0.545 0 1
6 26 VAL QG 13 no 100.0 99.9 3.732 3.736 0.004 3 0 no 0.166 0 0
6 31 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
6 33 LYS QE 32 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.301 0 0
6 36 LEU QD 70 no 100.0 99.8 3.336 3.342 0.006 1 0 no 0.142 0 0
6 39 GLY QA 69 no 100.0 100.0 0.032 0.032 0.000 1 0 no 0.000 0 0
6 45 LEU QD 7 no 100.0 99.8 5.201 5.213 0.012 4 0 no 0.272 0 0
6 46 GLY QA 31 no 100.0 100.0 0.207 0.207 0.000 2 0 no 0.000 0 0
6 49 PRO QD 1 no 100.0 0.0 0.000 0.055 0.055 6 0 no 0.314 0 0
6 50 LEU QD 68 no 93.3 99.4 3.146 3.166 0.019 1 0 no 0.232 0 0
6 52 LEU QD 67 no 80.0 99.2 1.285 1.295 0.011 1 0 no 0.229 0 0
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 15, 2024 8:24:34 PM GMT (wattos1)