NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387578 |
1mek   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1mek
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 13.0
_Stereo_assign_list.Deassign_count 29
_Stereo_assign_list.Deassign_percentage 23.6
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 25.384
_Stereo_assign_list.Total_e_high_states 81.451
_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 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 PRO QB 119 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 4 GLU QB 68 no 80.0 75.4 0.025 0.033 0.008 4 2 no 0.477 0 0
1 4 GLU QG 88 no 55.0 13.6 0.052 0.383 0.331 3 0 yes 1.911 7 12
1 5 GLU QB 87 no 42.5 22.0 0.036 0.165 0.129 3 0 no 0.984 0 9
1 5 GLU QG 95 no 82.5 21.6 0.006 0.027 0.021 3 2 no 0.444 0 0
1 6 GLU QB 104 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.194 0 0
1 7 ASP QB 103 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.060 0 0
1 9 VAL QG 11 no 77.5 67.0 5.075 7.578 2.503 11 2 yes 2.456 35 44
1 10 LEU QB 46 no 57.5 44.6 0.127 0.286 0.158 5 0 no 0.812 0 7
1 10 LEU QD 26 no 57.5 15.1 0.178 1.178 1.000 8 3 yes 1.607 19 37
1 11 VAL QG 67 no 47.5 40.4 0.694 1.715 1.021 4 2 yes 1.815 16 33
1 12 LEU QB 107 yes 100.0 99.4 0.115 0.116 0.001 2 1 no 0.163 0 0
1 12 LEU QD 7 no 47.5 20.6 0.674 3.276 2.602 12 2 yes 2.552 49 71
1 13 ARG QB 29 no 32.5 28.6 0.065 0.228 0.163 7 2 no 0.711 0 3
1 13 ARG QD 118 no 90.0 72.6 0.016 0.021 0.006 1 0 no 0.842 0 1
1 13 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.163 0 0
1 14 LYS QB 45 no 97.5 16.3 0.001 0.006 0.005 5 0 no 0.254 0 0
1 14 LYS QD 108 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 14 LYS QG 91 no 40.0 38.9 0.008 0.019 0.012 3 1 no 0.285 0 0
1 15 SER QB 59 no 47.5 57.2 0.052 0.091 0.039 4 0 no 0.481 0 0
1 16 ASN QB 86 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 16 ASN QD 25 yes 87.5 16.3 0.428 2.629 2.201 8 3 yes 1.541 1 4
1 17 PHE QB 24 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.096 0 0
1 19 GLU QB 20 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.095 0 0
1 21 LEU QB 10 yes 92.5 100.0 1.539 1.540 0.001 11 1 no 0.057 0 0
1 21 LEU QD 1 no 70.0 39.1 0.485 1.240 0.755 32 7 yes 1.721 10 23
1 24 HIS QB 85 no 62.5 93.8 0.222 0.237 0.015 3 0 no 0.326 0 0
1 25 LYS QB 84 no 100.0 99.5 0.040 0.040 0.000 3 0 no 0.552 0 4
1 25 LYS QG 58 no 30.0 46.6 0.087 0.186 0.099 4 0 yes 1.284 3 3
1 26 TYR QB 57 yes 87.5 93.8 0.223 0.238 0.015 4 0 no 0.559 0 1
1 27 LEU QB 8 no 55.0 79.5 0.067 0.084 0.017 12 4 no 0.571 0 1
1 27 LEU QD 5 no 55.0 44.8 1.122 2.507 1.385 15 6 yes 2.337 19 59
1 28 LEU QB 44 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.145 0 0
1 28 LEU QD 9 no 37.5 7.2 0.315 4.367 4.052 11 0 yes 2.219 66 72
1 29 VAL QG 4 yes 77.5 74.8 3.790 5.064 1.274 17 3 yes 2.292 21 39
1 30 GLU QB 36 no 95.0 100.0 0.569 0.569 0.000 6 0 no 0.026 0 0
1 30 GLU QG 66 yes 85.0 52.3 0.157 0.300 0.143 4 2 no 0.943 0 8
1 31 PHE QB 21 no 100.0 56.7 0.006 0.011 0.005 8 1 no 0.225 0 0
1 32 TYR QB 83 yes 100.0 100.0 0.115 0.115 0.000 3 0 no 0.000 0 0
1 34 PRO QD 16 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.052 0 0
1 36 CYS QB 35 yes 85.0 98.4 0.179 0.181 0.003 6 0 no 0.305 0 0
1 37 GLY QA 123 no 100.0 97.4 0.021 0.021 0.001 1 1 no 0.918 0 1
1 39 CYS QB 117 no 92.5 99.1 0.010 0.011 0.000 1 0 no 0.549 0 1
1 40 LYS QG 47 no 67.5 88.4 0.197 0.223 0.026 5 1 yes 1.615 2 11
1 42 LEU QB 90 no 22.5 99.9 0.017 0.017 0.000 3 1 no 0.025 0 0
1 42 LEU QD 82 no 85.0 99.5 0.797 0.801 0.004 3 0 no 0.376 0 0
1 44 PRO QB 69 no 70.0 91.3 0.039 0.043 0.004 4 3 no 0.229 0 0
1 44 PRO QD 28 no 92.5 97.8 0.150 0.154 0.003 7 0 no 0.169 0 0
1 45 GLU QB 94 no 100.0 100.0 0.046 0.046 0.000 3 2 no 0.439 0 0
1 45 GLU QG 23 yes 85.0 96.4 0.195 0.203 0.007 8 2 no 0.264 0 0
1 46 TYR QB 15 yes 87.5 89.3 1.608 1.801 0.192 9 0 yes 1.445 4 4
1 48 LYS QB 63 no 45.0 52.8 0.004 0.007 0.003 4 1 no 0.229 0 0
1 48 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 51 GLY QA 19 yes 100.0 100.0 1.834 1.835 0.000 8 0 no 0.076 0 0
1 52 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 53 LEU QB 81 no 75.0 78.6 0.359 0.457 0.098 3 0 no 0.988 0 5
1 53 LEU QD 13 no 62.5 34.7 0.231 0.667 0.436 10 1 yes 1.470 9 11
1 54 LYS QB 80 no 90.0 99.8 0.036 0.037 0.000 3 0 yes 1.022 1 2
1 54 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 56 GLU QB 115 no 10.0 38.5 0.011 0.029 0.018 1 0 no 0.606 0 2
1 57 GLY QA 55 no 50.0 17.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 58 SER QB 34 no 2.5 48.4 0.000 0.000 0.000 6 0 no 0.081 0 0
1 59 GLU QB 114 no 95.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 60 ILE QG 113 no 90.0 69.5 0.039 0.056 0.017 1 0 no 0.639 0 4
1 62 LEU QB 79 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.028 0 0
1 62 LEU QD 18 no 57.5 67.4 0.730 1.082 0.353 8 0 yes 2.358 14 17
1 64 LYS QB 112 no 50.0 52.4 0.100 0.191 0.091 1 0 no 0.661 0 7
1 65 VAL QG 6 no 85.0 90.5 18.048 19.949 1.901 14 1 yes 2.616 19 28
1 66 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 GLU QB 37 no 100.0 99.9 0.020 0.020 0.000 6 1 no 0.726 0 1
1 69 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QB 27 no 65.0 49.1 0.217 0.442 0.225 8 5 yes 1.178 5 24
1 70 GLU QG 43 yes 80.0 88.5 0.839 0.948 0.109 5 0 yes 1.028 1 7
1 72 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 73 LEU QB 96 no 57.5 94.8 0.014 0.014 0.001 3 3 no 0.119 0 0
1 73 LEU QD 3 no 70.0 82.2 1.431 1.741 0.310 17 2 yes 1.522 5 10
1 75 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 75 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 76 GLN QB 22 no 80.0 51.1 0.032 0.062 0.030 8 2 no 0.556 0 2
1 76 GLN QG 89 no 50.0 16.4 0.014 0.083 0.070 3 1 no 0.556 0 2
1 77 TYR QB 77 no 100.0 0.0 0.000 0.001 0.001 3 0 no 0.080 0 0
1 78 GLY QA 76 no 7.5 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 VAL QG 2 no 62.5 49.6 1.709 3.443 1.735 18 0 yes 1.633 29 53
1 80 ARG QB 100 no 60.0 62.4 0.012 0.019 0.007 2 0 no 0.513 0 1
1 81 GLY QA 52 yes 90.0 85.7 0.385 0.450 0.064 4 0 yes 1.047 2 3
1 82 TYR QB 17 no 52.5 32.2 0.144 0.447 0.303 9 1 yes 1.318 5 17
1 83 PRO QB 93 no 100.0 99.6 0.044 0.045 0.000 3 2 no 0.630 0 3
1 83 PRO QD 121 no 100.0 50.3 0.011 0.021 0.010 1 1 no 0.918 0 1
1 85 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 86 LYS QB 65 no 45.0 15.5 0.082 0.530 0.448 4 2 yes 0.977 0 22
1 86 LYS QG 92 no 70.0 37.8 0.002 0.006 0.004 3 2 no 0.291 0 0
1 87 PHE QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 88 PHE QB 38 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.143 0 0
1 89 ARG QB 39 no 87.5 90.3 0.017 0.019 0.002 6 3 no 0.419 0 0
1 90 ASN QB 32 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.309 0 0
1 91 GLY QA 42 no 97.5 94.3 0.074 0.078 0.004 5 0 yes 1.017 1 3
1 92 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 95 SER QB 99 no 85.0 68.4 0.016 0.024 0.008 2 0 no 0.556 0 1
1 96 PRO QB 74 no 77.5 100.0 0.036 0.036 0.000 3 0 no 0.015 0 0
1 96 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 97 LYS QB 48 no 92.5 86.4 0.021 0.024 0.003 5 2 no 0.458 0 0
1 98 GLU QG 64 no 37.5 30.1 0.010 0.033 0.023 4 2 no 0.458 0 0
1 99 TYR QB 72 no 72.5 91.6 0.460 0.502 0.042 3 0 yes 1.460 10 19
1 103 ARG QB 71 no 97.5 60.6 0.009 0.015 0.006 3 0 no 0.513 0 1
1 103 ARG QG 98 no 97.5 98.2 0.002 0.002 0.000 2 0 no 0.247 0 0
1 104 GLU QB 30 no 45.0 42.2 0.073 0.173 0.100 7 4 no 0.763 0 4
1 104 GLU QG 49 yes 80.0 88.8 0.151 0.170 0.019 5 4 no 0.699 0 1
1 106 ASP QB 111 no 92.5 86.4 0.000 0.000 0.000 1 0 no 0.043 0 0
1 107 ASP QB 14 no 100.0 0.0 0.000 0.004 0.004 9 0 no 0.268 0 0
1 109 VAL QG 12 yes 90.0 95.9 7.479 7.795 0.316 10 1 yes 1.394 6 9
1 110 ASN QB 41 no 95.0 87.0 0.512 0.588 0.077 5 0 yes 1.235 2 2
1 110 ASN QD 70 no 37.5 99.4 0.071 0.072 0.000 3 0 no 0.046 0 0
1 111 TRP QB 40 no 100.0 100.0 0.018 0.018 0.000 5 0 no 0.600 0 2
1 112 LEU QB 50 no 52.5 76.9 0.037 0.048 0.011 4 0 no 0.480 0 0
1 112 LEU QD 62 no 77.5 47.9 0.165 0.344 0.179 4 1 yes 1.050 1 11
1 113 LYS QD 97 yes 92.5 88.3 1.000 1.133 0.133 2 0 no 0.504 0 3
1 114 LYS QG 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 117 GLY QA 31 no 85.0 10.1 0.000 0.002 0.002 6 0 no 0.214 0 0
1 118 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 118 PRO QG 120 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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