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 |
|
|
476956 |
2l1t   |
17105 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l1t
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 32
_Stereo_assign_list.Swap_percentage 27.1
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 23.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 113.250
_Stereo_assign_list.Total_e_high_states 361.934
_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 6 GLY QA 113 no 65.0 36.7 0.067 0.182 0.116 3 0 yes 1.226 2 4
1 8 GLU QB 105 no 40.0 89.7 0.058 0.065 0.007 4 0 yes 1.015 1 1
1 9 TYR QB 35 no 95.0 37.6 1.863 4.949 3.086 14 5 no 0.076 0 0
1 10 GLY QA 97 yes 100.0 98.8 0.418 0.423 0.005 5 0 no 0.084 0 0
1 11 ARG QB 44 no 80.0 11.5 0.065 0.571 0.506 12 0 yes 0.940 0 16
1 11 ARG QG 61 no 75.0 59.3 0.341 0.575 0.234 9 0 yes 1.185 2 4
1 12 TYR QB 41 no 100.0 93.6 1.325 1.416 0.091 13 5 no 0.100 0 0
1 13 PHE QB 40 no 100.0 94.2 1.488 1.580 0.092 13 5 no 0.092 0 0
1 14 GLU QB 88 no 100.0 90.0 0.077 0.085 0.009 6 0 no 0.312 0 0
1 15 GLN QE 114 no 45.0 77.8 0.954 1.225 0.272 3 1 no 0.000 0 0
1 16 LEU QB 111 no 100.0 81.1 0.023 0.029 0.005 4 3 no 0.000 0 0
1 16 LEU QD 31 no 65.0 66.4 4.798 7.226 2.428 15 4 yes 2.061 16 43
1 17 GLN QB 32 yes 100.0 99.4 1.395 1.403 0.008 15 7 no 0.122 0 0
1 17 GLN QE 20 yes 100.0 98.3 0.417 0.424 0.007 19 11 no 0.095 0 0
1 17 GLN QG 55 no 95.0 74.4 0.367 0.493 0.126 11 5 no 0.137 0 0
1 18 LYS QB 67 no 75.0 78.7 1.030 1.308 0.278 8 0 yes 1.164 2 5
1 18 LYS QE 110 no 35.0 70.6 0.287 0.406 0.119 4 3 no 0.801 0 4
1 18 LYS QG 26 no 75.0 34.7 0.310 0.894 0.584 17 3 yes 1.391 6 8
1 19 VAL QG 13 no 100.0 93.3 27.046 28.996 1.950 26 7 no 0.122 0 0
1 20 ASN QB 70 no 80.0 71.1 0.069 0.097 0.028 8 1 no 0.502 0 1
1 20 ASN QD 63 yes 100.0 99.3 1.311 1.321 0.010 9 1 no 0.106 0 0
1 21 LEU QB 58 no 100.0 99.9 2.510 2.512 0.001 10 3 no 0.085 0 0
1 21 LEU QD 89 no 5.0 96.7 0.000 0.000 0.000 6 1 no 0.011 0 0
1 23 VAL QG 17 no 100.0 99.6 9.020 9.060 0.040 21 7 no 0.147 0 0
1 24 ARG QB 62 no 60.0 88.8 0.624 0.703 0.079 9 1 yes 1.374 7 11
1 24 ARG QG 77 no 70.0 93.6 0.648 0.692 0.044 7 0 no 0.506 0 1
1 25 LEU QB 28 no 100.0 54.3 1.047 1.926 0.879 16 5 yes 1.005 1 4
1 25 LEU QD 8 no 60.0 40.7 4.354 10.690 6.336 36 13 yes 2.474 46 81
1 26 GLY QA 108 yes 90.0 85.8 0.763 0.889 0.126 4 2 no 0.190 0 0
1 27 ASP QB 87 no 65.0 80.4 0.120 0.149 0.029 6 0 no 0.669 0 1
1 30 SER QB 34 no 65.0 63.9 0.148 0.231 0.084 14 1 no 0.483 0 0
1 31 PHE QB 19 no 100.0 93.4 1.253 1.341 0.089 20 7 no 0.101 0 0
1 32 ASP QB 66 no 85.0 76.0 0.641 0.843 0.202 8 0 no 0.796 0 5
1 33 GLY QA 78 no 90.0 96.7 0.067 0.069 0.002 7 1 no 0.099 0 0
1 37 ILE QG 39 no 60.0 21.2 0.662 3.127 2.465 13 5 no 0.148 0 0
1 40 LEU QB 64 yes 95.0 98.8 0.293 0.297 0.004 9 2 no 0.088 0 0
1 40 LEU QD 30 no 45.0 1.1 0.083 7.752 7.668 16 7 yes 2.178 43 70
1 41 LYS QB 92 no 80.0 16.6 0.164 0.990 0.826 6 2 no 0.336 0 0
1 41 LYS QG 96 no 100.0 71.8 0.001 0.001 0.000 5 0 no 0.107 0 0
1 42 GLY QA 95 yes 100.0 96.9 0.129 0.133 0.004 5 0 no 0.089 0 0
1 43 SER QB 52 yes 95.0 85.3 3.116 3.652 0.536 11 1 yes 1.692 2 2
1 44 LEU QB 53 no 100.0 99.6 1.553 1.560 0.007 11 3 no 0.093 0 0
1 44 LEU QD 7 no 55.0 36.0 6.763 18.793 12.030 37 11 yes 2.571 70 121
1 46 TRP QB 21 no 100.0 99.7 1.418 1.423 0.005 18 0 no 0.103 0 0
1 47 LEU QB 48 no 95.0 94.6 0.800 0.845 0.046 12 2 no 0.032 0 0
1 47 LEU QD 10 no 60.0 22.4 3.269 14.597 11.328 33 6 yes 2.567 97 168
1 48 GLU QG 86 no 65.0 50.3 0.036 0.072 0.036 6 0 no 0.639 0 1
1 49 LEU QB 43 no 100.0 99.8 3.085 3.091 0.007 13 7 no 0.084 0 0
1 49 LEU QD 18 yes 95.0 96.2 7.083 7.361 0.277 21 8 yes 1.641 1 5
1 51 GLY QA 85 no 60.0 93.3 0.313 0.336 0.022 6 0 no 0.357 0 0
1 53 GLU QB 118 no 70.0 58.9 0.118 0.201 0.083 1 0 no 0.943 0 5
1 53 GLU QG 57 no 75.0 38.4 0.066 0.172 0.106 10 0 no 0.798 0 3
1 54 GLN QB 56 no 100.0 98.4 0.212 0.216 0.003 11 8 no 0.082 0 0
1 54 GLN QE 83 no 65.0 77.2 0.273 0.353 0.081 7 6 no 0.640 0 2
1 55 PRO QB 25 no 100.0 99.2 0.671 0.676 0.005 18 12 no 0.086 0 0
1 55 PRO QD 33 no 100.0 96.8 0.439 0.453 0.014 15 8 no 0.095 0 0
1 55 PRO QG 109 no 5.0 2.2 0.000 0.001 0.001 4 3 no 0.074 0 0
1 56 PRO QB 99 yes 100.0 99.2 0.976 0.984 0.008 5 2 no 0.103 0 0
1 56 PRO QD 42 no 55.0 12.1 0.076 0.628 0.552 13 7 no 0.375 0 0
1 57 PRO QB 82 yes 100.0 86.5 5.030 5.819 0.788 7 4 yes 1.438 9 12
1 57 PRO QD 107 no 80.0 100.0 0.072 0.072 0.000 4 2 no 0.000 0 0
1 58 ASN QB 98 no 55.0 24.0 0.239 0.996 0.757 5 2 no 0.368 0 0
1 58 ASN QD 106 no 45.0 48.9 0.030 0.061 0.031 4 2 no 0.380 0 0
1 60 LEU QB 37 no 100.0 100.0 0.826 0.826 0.000 14 9 no 0.033 0 0
1 60 LEU QD 3 no 95.0 85.1 4.164 4.892 0.728 43 26 yes 1.209 1 3
1 61 SER QB 38 yes 85.0 77.2 0.900 1.166 0.266 13 4 no 0.950 0 8
1 62 GLU QG 23 yes 100.0 60.4 1.326 2.195 0.869 18 9 no 0.950 0 4
1 63 GLY QA 84 no 90.0 99.8 0.407 0.408 0.001 6 0 no 0.065 0 0
1 65 GLU QB 94 no 75.0 74.0 0.097 0.132 0.034 5 0 no 0.488 0 0
1 65 GLU QG 51 yes 85.0 82.0 0.247 0.302 0.054 11 0 no 0.676 0 2
1 66 VAL QG 15 yes 100.0 99.0 1.161 1.173 0.011 22 2 no 0.108 0 0
1 67 SER QB 46 no 90.0 94.9 0.536 0.564 0.029 12 1 no 0.339 0 0
1 68 VAL QG 11 no 60.0 69.3 11.281 16.281 5.000 32 9 yes 1.937 16 27
1 70 VAL QG 1 yes 95.0 89.6 17.828 19.889 2.061 51 18 yes 2.805 12 27
1 71 TRP QB 72 yes 100.0 82.4 1.204 1.461 0.258 8 2 no 0.000 0 0
1 73 GLY QA 116 no 10.0 87.8 0.007 0.008 0.001 2 0 no 0.099 0 0
1 76 LEU QB 14 yes 100.0 99.7 2.490 2.498 0.008 26 8 no 0.268 0 0
1 76 LEU QD 9 no 55.0 28.2 4.164 14.748 10.583 34 8 yes 2.432 72 101
1 77 CYS QB 27 yes 80.0 33.4 1.443 4.323 2.880 17 4 yes 1.503 4 13
1 78 ARG QG 76 no 50.0 7.7 0.031 0.406 0.375 7 0 yes 0.835 0 11
1 79 CYS QB 16 yes 95.0 88.0 2.341 2.659 0.318 22 9 yes 1.833 1 2
1 80 ASP QB 81 yes 100.0 98.8 0.316 0.320 0.004 7 2 no 0.080 0 0
1 81 GLY QA 29 yes 100.0 72.4 7.097 9.799 2.701 16 6 no 0.101 0 0
1 82 ARG QD 91 no 60.0 64.5 0.495 0.768 0.273 6 2 no 0.539 0 3
1 83 VAL QG 4 yes 100.0 98.8 25.643 25.961 0.319 41 9 no 0.098 0 0
1 84 GLU QB 49 no 20.0 0.7 0.014 2.070 2.056 12 3 no 0.195 0 0
1 84 GLU QG 71 no 50.0 0.5 0.003 0.647 0.644 8 2 no 0.463 0 0
1 86 LEU QB 24 no 100.0 98.8 1.665 1.685 0.020 18 10 no 0.114 0 0
1 86 LEU QD 2 yes 90.0 84.9 7.228 8.515 1.287 43 21 yes 1.734 2 9
1 87 ARG QB 45 no 100.0 99.6 1.994 2.001 0.007 12 1 no 0.082 0 0
1 87 ARG QD 54 yes 75.0 79.6 0.207 0.260 0.053 11 5 no 0.578 0 3
1 87 ARG QG 69 yes 80.0 97.4 0.286 0.294 0.008 8 1 no 0.288 0 0
1 88 ASP QB 80 no 85.0 61.9 0.146 0.236 0.090 7 2 no 0.089 0 0
1 89 ASP QB 59 no 55.0 4.5 0.005 0.113 0.108 10 5 no 0.793 0 3
1 90 ARG QB 74 yes 100.0 99.7 1.764 1.769 0.005 8 4 no 0.086 0 0
1 90 ARG QD 100 no 90.0 97.5 0.461 0.473 0.012 5 3 no 0.324 0 0
1 90 ARG QG 50 no 100.0 94.6 6.524 6.897 0.373 12 7 no 0.473 0 0
1 91 GLN QB 65 yes 100.0 95.8 0.227 0.237 0.010 9 3 no 0.099 0 0
1 91 GLN QE 93 yes 85.0 83.8 0.129 0.154 0.025 6 5 no 0.578 0 1
1 91 GLN QG 47 yes 100.0 92.6 0.756 0.816 0.060 12 2 no 0.083 0 0
1 92 PHE QB 22 no 90.0 83.8 0.413 0.493 0.080 18 7 no 0.639 0 1
1 94 ILE QG 68 no 95.0 87.2 1.688 1.937 0.248 8 1 no 0.079 0 0
1 95 ARG QB 73 no 65.0 5.9 0.126 2.154 2.027 8 4 no 0.578 0 1
1 95 ARG QG 90 no 45.0 53.9 0.102 0.190 0.088 6 2 no 0.812 0 4
1 96 LEU QD 6 no 65.0 53.4 13.732 25.722 11.990 38 13 yes 3.239 148 269
1 97 VAL QG 12 no 100.0 92.0 16.970 18.453 1.483 29 16 yes 1.106 3 22
1 98 GLY QA 75 no 65.0 22.0 0.098 0.447 0.349 8 5 yes 1.080 1 9
1 99 ARG QB 79 no 40.0 52.3 0.526 1.005 0.479 7 2 no 0.536 0 5
1 100 VAL QG 5 no 60.0 44.1 6.992 15.863 8.870 41 10 yes 2.571 57 105
1 102 GLU QB 60 no 40.0 21.8 0.010 0.044 0.035 9 0 no 0.475 0 0
1 104 GLN QB 36 no 55.0 5.4 0.023 0.428 0.405 14 6 no 0.826 0 6
1 104 GLN QE 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 105 ARG QB 104 no 80.0 54.6 0.004 0.007 0.003 4 0 no 0.261 0 0
1 105 ARG QG 103 yes 85.0 92.3 0.429 0.464 0.036 4 0 no 0.637 0 1
1 107 GLU QB 112 yes 90.0 98.1 0.137 0.140 0.003 3 0 no 0.145 0 0
1 107 GLU QG 102 no 5.0 62.8 0.004 0.006 0.002 4 0 no 0.184 0 0
1 108 TYR QB 101 no 70.0 62.5 0.076 0.122 0.046 4 0 no 0.505 0 1
1 109 PHE QB 115 no 50.0 83.0 0.066 0.079 0.013 2 0 no 0.468 0 0
stop_
save_
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