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 |
|
|
382264 |
1jex   |
5091 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jex
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 116
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 14.7
_Stereo_assign_list.Deassign_count 30
_Stereo_assign_list.Deassign_percentage 25.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 196.439
_Stereo_assign_list.Total_e_high_states 614.896
_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 4 VAL QG 10 no 100.0 100.0 12.241 12.241 0.000 16 3 no 0.000 0 0
1 5 LYS QB 103 yes 90.0 45.3 0.130 0.287 0.157 2 1 no 0.718 0 2
1 5 LYS QG 69 no 50.0 31.8 1.027 3.231 2.204 5 2 no 0.719 0 7
1 6 TYR QB 41 no 100.0 86.9 3.040 3.499 0.459 8 4 no 0.389 0 0
1 6 TYR QD 18 no 100.0 90.0 17.457 19.394 1.937 12 6 yes 1.935 14 20
1 6 TYR QE 67 no 100.0 86.7 14.966 17.268 2.302 5 1 yes 1.677 19 21
1 7 TYR QB 29 yes 100.0 100.0 3.329 3.331 0.001 10 3 no 0.136 0 0
1 7 TYR QD 9 no 95.0 93.7 43.769 46.735 2.966 17 8 yes 3.781 8 17
1 7 TYR QE 38 no 95.0 93.4 11.532 12.350 0.818 9 5 yes 1.860 4 4
1 9 LEU QB 24 no 100.0 100.0 0.062 0.062 0.000 11 3 no 0.000 0 0
1 9 LEU QD 11 no 100.0 100.0 2.719 2.719 0.000 15 5 no 0.000 0 0
1 10 GLU QB 76 no 100.0 99.0 0.155 0.157 0.002 4 1 no 0.079 0 0
1 10 GLU QG 91 no 90.0 99.2 0.525 0.529 0.004 3 1 no 0.128 0 0
1 11 GLU QB 33 no 85.0 90.2 1.196 1.325 0.129 9 1 no 0.456 0 0
1 11 GLU QG 20 no 100.0 97.5 1.232 1.264 0.032 11 1 no 0.450 0 0
1 13 GLN QB 62 no 100.0 99.2 0.013 0.013 0.000 5 0 no 0.169 0 0
1 13 GLN QG 31 no 100.0 99.6 0.836 0.839 0.003 10 4 no 0.105 0 0
1 14 LYS QB 99 no 5.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 15 HIS QB 40 no 100.0 76.0 0.915 1.203 0.288 8 1 yes 0.592 0 17
1 16 LYS QB 74 no 100.0 99.3 2.632 2.651 0.019 4 0 no 0.142 0 0
1 16 LYS QG 52 no 65.0 5.5 0.324 5.921 5.597 6 1 yes 2.555 20 20
1 17 ASP QB 73 no 100.0 100.0 0.429 0.429 0.000 4 0 no 0.000 0 0
1 18 SER QB 116 no 70.0 59.4 0.418 0.703 0.285 1 0 yes 1.066 4 14
1 19 LYS QE 115 no 95.0 100.0 0.973 0.973 0.000 1 0 no 0.006 0 0
1 20 SER QB 45 no 80.0 100.0 0.517 0.517 0.000 7 1 no 0.023 0 0
1 22 TRP QB 44 yes 100.0 72.5 0.524 0.722 0.199 7 1 yes 1.963 1 1
1 23 VAL QG 5 no 100.0 24.8 2.467 9.951 7.484 19 3 yes 2.834 40 40
1 25 LEU QD 6 no 90.0 48.9 2.161 4.418 2.257 19 5 no 0.000 0 0
1 27 HIS QB 106 no 55.0 99.7 0.498 0.500 0.001 2 2 no 0.124 0 0
1 28 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 LYS QD 102 no 55.0 99.7 0.455 0.456 0.001 2 1 no 0.124 0 0
1 28 LYS QE 113 no 65.0 99.1 0.387 0.391 0.004 1 0 no 0.176 0 0
1 28 LYS QG 66 no 40.0 4.1 0.163 3.976 3.813 5 1 yes 2.454 17 19
1 29 VAL QG 1 no 100.0 81.2 6.835 8.417 1.582 26 7 yes 2.694 4 4
1 30 TYR QB 72 no 40.0 81.1 0.016 0.020 0.004 4 0 no 0.115 0 0
1 30 TYR QD 23 yes 100.0 89.3 32.067 35.920 3.853 11 3 yes 0.894 0 17
1 30 TYR QE 36 yes 100.0 73.3 25.779 35.185 9.406 9 2 yes 4.006 20 20
1 31 ASP QB 65 no 100.0 100.0 1.120 1.120 0.000 5 1 no 0.019 0 0
1 32 LEU QB 68 no 100.0 86.2 0.001 0.001 0.000 5 2 no 0.087 0 0
1 32 LEU QD 28 no 95.0 62.5 7.426 11.883 4.456 10 3 yes 1.809 2 2
1 34 LYS QB 90 no 95.0 91.5 0.170 0.186 0.016 3 1 no 0.018 0 0
1 34 LYS QD 101 no 85.0 99.6 0.359 0.361 0.001 2 1 no 0.125 0 0
1 34 LYS QG 89 no 40.0 99.5 0.108 0.108 0.001 3 1 no 0.073 0 0
1 35 PHE QB 13 yes 100.0 55.5 5.332 9.604 4.272 14 5 yes 1.857 23 62
1 35 PHE QD 39 yes 100.0 98.9 8.324 8.414 0.090 9 6 no 0.419 0 0
1 35 PHE QE 15 yes 100.0 100.0 32.785 32.798 0.014 13 7 no 0.168 0 0
1 36 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QD 22 no 100.0 100.0 5.887 5.887 0.000 11 3 no 0.000 0 0
1 37 GLU QB 43 no 100.0 99.6 0.421 0.422 0.002 7 1 no 0.062 0 0
1 37 GLU QG 88 no 100.0 100.0 0.455 0.455 0.000 3 1 no 0.026 0 0
1 38 GLU QB 46 no 100.0 99.0 0.314 0.317 0.003 7 3 no 0.101 0 0
1 39 HIS QB 3 no 100.0 38.4 3.985 10.371 6.386 20 7 yes 2.317 20 20
1 40 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 PRO QD 14 no 100.0 18.4 2.057 11.183 9.126 13 4 yes 1.113 5 40
1 40 PRO QG 96 yes 100.0 34.6 3.974 11.495 7.521 2 0 yes 2.657 20 40
1 41 GLY QA 30 yes 100.0 85.2 5.778 6.780 1.002 10 4 yes 0.963 0 39
1 42 GLY QA 51 no 100.0 69.6 3.169 4.551 1.383 6 1 yes 1.438 20 20
1 43 GLU QB 87 no 100.0 100.0 0.010 0.010 0.000 3 1 no 0.017 0 0
1 43 GLU QG 83 no 100.0 98.1 1.505 1.534 0.029 3 0 no 0.209 0 0
1 44 GLU QB 95 no 80.0 92.4 0.018 0.019 0.001 2 0 no 0.199 0 0
1 44 GLU QG 61 no 100.0 99.9 1.096 1.097 0.001 5 0 no 0.074 0 0
1 45 VAL QG 7 no 100.0 51.0 2.852 5.591 2.739 18 6 yes 1.783 20 28
1 46 LEU QB 55 no 70.0 100.0 0.087 0.087 0.000 6 2 no 0.000 0 0
1 46 LEU QD 2 no 100.0 83.4 16.709 20.034 3.325 23 10 no 0.000 0 0
1 47 ARG QB 21 no 20.0 32.5 0.014 0.043 0.029 11 2 no 0.168 0 0
1 47 ARG QD 64 no 65.0 1.4 1.273 88.427 87.153 5 1 yes 9.883 20 20
1 47 ARG QG 60 no 100.0 100.0 3.201 3.203 0.002 5 0 no 0.078 0 0
1 48 GLU QB 17 no 100.0 99.7 1.902 1.907 0.005 12 2 no 0.117 0 0
1 48 GLU QG 82 no 100.0 99.0 0.277 0.280 0.003 3 0 no 0.173 0 0
1 49 GLN QB 54 no 100.0 57.5 5.731 9.974 4.243 6 2 yes 1.553 18 20
1 49 GLN QG 49 no 100.0 100.0 2.951 2.952 0.001 6 0 no 0.116 0 0
1 51 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 52 GLY QA 32 no 100.0 98.1 0.819 0.835 0.016 9 0 no 0.256 0 0
1 53 ASP QB 71 no 80.0 99.1 0.200 0.201 0.002 4 0 no 0.070 0 0
1 56 GLU QB 42 no 100.0 99.8 0.343 0.344 0.001 7 0 no 0.044 0 0
1 56 GLU QG 19 no 100.0 35.1 2.370 6.750 4.380 11 1 yes 1.070 8 77
1 57 ASN QB 81 no 100.0 99.6 2.310 2.320 0.010 3 0 no 0.160 0 0
1 58 PHE QB 50 yes 100.0 81.5 1.733 2.127 0.394 6 1 no 0.000 0 0
1 58 PHE QD 77 yes 100.0 79.4 19.590 24.676 5.086 4 2 yes 2.604 20 20
1 58 PHE QE 105 yes 100.0 100.0 0.463 0.463 0.000 2 2 no 0.000 0 0
1 59 GLU QB 59 yes 80.0 29.4 0.623 2.119 1.496 5 0 yes 1.248 16 21
1 59 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 ASP QB 25 no 80.0 29.1 0.654 2.251 1.597 10 0 yes 1.412 19 20
1 61 VAL QG 16 no 100.0 100.0 6.266 6.266 0.000 12 1 no 0.000 0 0
1 62 GLY QA 26 no 100.0 98.6 0.061 0.061 0.001 10 1 no 0.041 0 0
1 63 HIS QB 57 no 100.0 100.0 0.684 0.684 0.000 6 3 no 0.054 0 0
1 64 SER QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 VAL QG 37 no 90.0 55.6 0.054 0.097 0.043 9 3 no 0.000 0 0
1 68 ARG QB 94 no 95.0 99.8 0.251 0.251 0.000 2 0 no 0.061 0 0
1 69 GLU QB 109 no 100.0 99.3 0.950 0.956 0.007 1 0 no 0.155 0 0
1 69 GLU QG 80 no 100.0 99.6 1.931 1.939 0.008 3 0 no 0.156 0 0
1 70 LEU QB 27 no 100.0 99.9 2.641 2.643 0.002 10 2 no 0.105 0 0
1 70 LEU QD 104 no 95.0 100.0 2.385 2.385 0.000 2 2 no 0.000 0 0
1 71 SER QB 93 no 35.0 63.5 0.001 0.001 0.000 2 0 no 0.084 0 0
1 72 LYS QB 48 no 80.0 30.1 0.701 2.327 1.626 6 0 yes 2.234 10 18
1 72 LYS QD 108 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 74 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 74 TYR QD 56 no 100.0 100.0 5.569 5.569 0.000 6 3 no 0.039 0 0
1 74 TYR QE 58 no 100.0 99.9 30.781 30.820 0.038 6 4 no 0.058 0 0
1 76 ILE QG 4 no 100.0 89.7 1.652 1.841 0.189 19 2 no 0.481 0 0
1 77 GLY QA 47 yes 100.0 97.9 3.007 3.071 0.065 6 0 no 0.261 0 0
1 78 GLU QG 70 no 100.0 99.8 1.242 1.246 0.003 4 0 no 0.128 0 0
1 79 LEU QB 86 yes 100.0 81.3 4.271 5.256 0.985 3 1 yes 1.528 8 18
1 79 LEU QD 12 no 100.0 64.5 5.105 7.913 2.807 14 1 yes 1.808 20 20
1 80 HIS QB 35 yes 100.0 94.9 0.292 0.308 0.016 9 2 no 0.389 0 0
1 81 PRO QB 85 no 90.0 89.6 0.051 0.057 0.006 3 1 no 0.163 0 0
1 81 PRO QD 34 no 100.0 100.0 0.168 0.168 0.000 9 2 no 0.000 0 0
1 81 PRO QG 84 no 70.0 84.1 0.011 0.013 0.002 3 1 no 0.048 0 0
1 82 ASP QB 53 no 85.0 98.4 0.038 0.039 0.001 6 2 no 0.078 0 0
1 83 ASP QB 8 no 100.0 99.6 4.304 4.323 0.018 17 4 no 0.260 0 0
1 84 ARG QB 92 no 85.0 97.0 0.289 0.298 0.009 2 0 no 0.338 0 0
1 84 ARG QD 75 no 100.0 99.8 4.673 4.680 0.007 4 1 no 0.163 0 0
1 84 ARG QG 100 no 5.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 85 SER QB 79 no 15.0 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 86 LYS QB 78 no 100.0 98.8 0.888 0.898 0.010 3 0 no 0.285 0 0
stop_
save_
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