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 |
|
|
382415 |
1jgn   |
5084 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jgn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 133
_Stereo_assign_list.Swap_count 30
_Stereo_assign_list.Swap_percentage 22.6
_Stereo_assign_list.Deassign_count 50
_Stereo_assign_list.Deassign_percentage 37.6
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 201.019
_Stereo_assign_list.Total_e_high_states 495.964
_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 3 LEU QB 91 no 30.0 61.1 0.091 0.149 0.058 5 0 yes 1.317 1 1
1 5 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PRO QG 130 no 80.0 33.6 0.007 0.020 0.013 1 0 no 0.338 0 0
1 11 MET QB 29 yes 100.0 72.9 6.245 8.568 2.323 17 6 no 0.140 0 0
1 11 MET QG 58 no 100.0 99.9 5.590 5.594 0.004 10 1 no 0.080 0 0
1 12 LEU QB 121 yes 100.0 100.0 2.278 2.279 0.001 2 0 no 0.061 0 0
1 12 LEU QD 8 no 63.3 43.6 13.570 31.120 17.550 28 8 yes 2.622 132 170
1 14 SER QB 100 yes 76.7 42.3 0.279 0.661 0.382 4 0 no 0.984 0 14
1 18 GLN QG 90 no 53.3 56.2 0.038 0.068 0.030 5 0 no 0.451 0 0
1 19 GLU QB 81 no 76.7 88.6 0.127 0.143 0.016 7 0 no 0.475 0 0
1 19 GLU QG 94 no 73.3 66.8 1.578 2.362 0.784 5 1 yes 1.677 7 27
1 20 GLN QB 43 no 33.3 2.4 0.023 0.967 0.944 14 8 yes 1.003 1 18
1 20 GLN QE 65 no 33.3 24.5 0.192 0.786 0.593 9 3 yes 0.695 0 23
1 20 GLN QG 95 no 60.0 83.7 0.026 0.031 0.005 5 2 no 0.429 0 0
1 21 LYS QB 76 yes 100.0 98.2 2.286 2.326 0.041 8 4 no 0.095 0 0
1 21 LYS QD 60 no 36.7 50.4 0.024 0.049 0.024 10 6 no 0.355 0 0
1 21 LYS QE 57 no 66.7 26.6 0.180 0.678 0.498 11 5 yes 1.438 2 4
1 21 LYS QG 113 yes 100.0 99.8 0.128 0.128 0.000 3 1 no 0.084 0 0
1 22 GLN QB 109 yes 100.0 100.0 1.850 1.850 0.000 3 0 no 0.000 0 0
1 22 GLN QG 108 no 60.0 15.3 0.180 1.173 0.993 3 0 yes 1.083 21 36
1 23 MET QB 28 yes 100.0 56.5 2.735 4.844 2.109 18 8 no 0.044 0 0
1 23 MET QG 18 no 100.0 40.7 2.303 5.661 3.358 21 10 no 0.750 0 3
1 24 LEU QB 48 yes 100.0 93.6 0.310 0.331 0.021 13 5 no 0.000 0 0
1 24 LEU QD 2 no 60.0 32.5 7.806 24.006 16.201 45 22 yes 3.958 179 269
1 25 GLY QA 17 no 100.0 68.9 9.804 14.238 4.434 21 10 no 0.178 0 0
1 26 GLU QB 14 no 100.0 100.0 3.843 3.844 0.001 22 6 no 0.093 0 0
1 26 GLU QG 49 no 96.7 92.5 1.144 1.236 0.092 13 6 yes 1.561 1 2
1 27 ARG QB 34 no 63.3 26.9 0.042 0.157 0.115 15 8 no 0.560 0 1
1 27 ARG QD 33 no 76.7 15.5 0.437 2.812 2.375 16 8 yes 2.518 17 32
1 27 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LEU QB 32 no 100.0 88.3 4.297 4.865 0.568 16 7 no 0.178 0 0
1 28 LEU QD 7 no 46.7 8.4 0.963 11.495 10.532 30 12 yes 2.397 89 189
1 29 PHE QB 37 no 100.0 99.9 2.413 2.416 0.003 14 0 no 0.086 0 0
1 31 LEU QB 30 no 100.0 99.9 1.472 1.474 0.002 17 8 no 0.036 0 0
1 31 LEU QD 10 no 93.3 79.2 1.357 1.713 0.355 24 8 yes 1.325 2 2
1 33 GLN QB 71 yes 100.0 100.0 0.524 0.524 0.000 8 1 no 0.000 0 0
1 33 GLN QG 63 no 60.0 7.1 0.092 1.303 1.211 9 1 yes 1.345 11 60
1 35 MET QB 15 yes 100.0 72.5 4.413 6.083 1.670 22 7 no 0.083 0 0
1 35 MET QG 25 no 96.7 51.2 1.704 3.326 1.622 18 7 no 0.120 0 0
1 36 HIS QB 44 yes 100.0 99.8 1.610 1.614 0.004 13 0 no 0.106 0 0
1 39 LEU QB 107 yes 100.0 100.0 0.171 0.171 0.000 3 0 no 0.016 0 0
1 39 LEU QD 120 no 56.7 14.9 0.030 0.199 0.169 2 0 no 0.816 0 9
1 41 GLY QA 89 no 100.0 99.9 0.702 0.702 0.001 5 0 no 0.057 0 0
1 42 LYS QB 85 yes 100.0 97.8 1.096 1.121 0.024 6 3 no 0.628 0 1
1 42 LYS QD 23 no 70.0 26.9 1.478 5.498 4.020 19 11 yes 2.599 47 82
1 42 LYS QE 77 no 70.0 15.0 0.077 0.511 0.435 8 8 no 0.000 0 0
1 42 LYS QG 36 yes 100.0 74.6 3.955 5.303 1.348 15 11 yes 1.548 18 24
1 45 GLY QA 12 no 90.0 39.3 1.337 3.404 2.067 24 11 yes 1.577 26 34
1 46 MET QB 19 no 96.7 71.5 2.203 3.083 0.880 21 11 yes 2.198 10 12
1 46 MET QG 11 no 100.0 39.4 2.355 5.982 3.627 24 11 yes 2.602 7 9
1 47 LEU QB 13 no 100.0 92.5 4.278 4.625 0.346 23 8 no 0.492 0 0
1 47 LEU QD 27 no 83.3 67.6 6.238 9.233 2.995 18 8 yes 2.083 22 38
1 48 LEU QB 40 no 100.0 98.3 1.992 2.026 0.034 14 6 no 0.753 0 1
1 48 LEU QD 5 no 90.0 87.3 11.554 13.242 1.688 32 15 yes 2.145 12 19
1 49 GLU QB 93 no 96.7 96.7 0.331 0.342 0.011 5 1 no 0.520 0 1
1 49 GLU QG 66 no 93.3 86.6 1.188 1.373 0.184 9 4 no 0.912 0 4
1 50 ILE QG 50 yes 100.0 100.0 3.002 3.003 0.001 12 0 no 0.046 0 0
1 51 ASP QB 38 yes 100.0 99.5 0.572 0.575 0.003 14 2 no 0.062 0 0
1 52 ASN QB 26 no 100.0 99.9 0.275 0.275 0.000 18 8 no 0.055 0 0
1 52 ASN QD 35 no 100.0 73.5 9.948 13.541 3.593 15 9 yes 0.720 0 21
1 53 SER QB 119 no 53.3 1.1 0.004 0.377 0.373 2 0 yes 0.912 0 17
1 54 GLU QB 88 no 43.3 21.4 0.173 0.812 0.639 5 0 yes 1.010 1 33
1 54 GLU QG 80 no 56.7 26.1 0.214 0.820 0.606 7 0 yes 1.309 12 13
1 55 LEU QB 22 no 100.0 99.9 9.938 9.947 0.009 19 8 no 0.098 0 0
1 55 LEU QD 9 yes 100.0 92.0 22.380 24.315 1.935 28 15 yes 1.236 6 8
1 56 LEU QB 75 yes 86.7 77.2 1.522 1.972 0.450 8 3 yes 1.043 1 9
1 56 LEU QD 102 no 100.0 0.0 0.000 0.001 0.001 4 1 no 0.061 0 0
1 57 HIS QB 79 yes 100.0 100.0 0.290 0.290 0.000 7 0 no 0.009 0 0
1 58 MET QB 64 yes 100.0 99.9 2.796 2.798 0.002 9 3 no 0.090 0 0
1 58 MET QG 112 yes 100.0 88.2 0.935 1.060 0.126 3 1 no 0.055 0 0
1 59 LEU QB 42 no 66.7 38.7 2.720 7.030 4.310 14 7 yes 1.034 2 14
1 59 LEU QD 41 no 60.0 21.6 2.461 11.394 8.933 14 7 yes 2.318 30 46
1 60 GLU QB 106 no 40.0 6.0 0.071 1.198 1.127 3 0 yes 1.249 19 34
1 60 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 SER QB 31 no 53.3 40.9 0.530 1.294 0.764 16 4 yes 1.166 2 36
1 63 GLU QB 78 no 70.0 50.0 0.706 1.411 0.705 7 0 yes 1.107 13 42
1 63 GLU QG 118 no 33.3 9.6 0.007 0.076 0.069 2 0 no 0.956 0 3
1 64 SER QB 82 no 90.0 95.6 3.153 3.299 0.147 7 2 no 0.588 0 3
1 65 LEU QB 56 no 96.7 90.3 0.521 0.576 0.056 11 4 no 0.249 0 0
1 65 LEU QD 4 no 63.3 21.0 4.262 20.334 16.072 39 17 yes 3.486 77 141
1 66 ARG QB 101 no 100.0 100.0 0.874 0.874 0.000 4 1 no 0.037 0 0
1 66 ARG QD 105 no 50.0 3.1 0.031 0.985 0.955 3 0 yes 1.544 15 22
1 66 ARG QG 70 no 60.0 59.2 2.077 3.506 1.429 8 1 yes 1.199 19 38
1 67 SER QB 128 no 86.7 100.0 0.318 0.318 0.000 1 0 no 0.022 0 0
1 68 LYS QB 21 no 56.7 1.3 0.055 4.337 4.282 20 12 yes 1.108 5 25
1 68 LYS QD 61 no 46.7 3.3 0.058 1.746 1.689 10 8 no 0.560 0 4
1 68 LYS QE 16 yes 86.7 52.0 2.693 5.174 2.481 22 15 yes 1.298 3 11
1 68 LYS QG 52 no 60.0 88.6 0.285 0.322 0.037 12 8 yes 1.028 1 7
1 69 VAL QG 1 no 100.0 88.6 39.503 44.604 5.101 55 18 yes 2.045 54 66
1 70 ASP QB 55 yes 100.0 72.3 2.137 2.954 0.818 11 3 no 0.000 0 0
1 71 GLU QB 74 no 100.0 96.1 3.876 4.032 0.156 8 2 no 0.050 0 0
1 71 GLU QG 39 no 53.3 18.8 0.199 1.063 0.863 14 5 no 0.688 0 9
1 73 VAL QG 6 no 56.7 1.4 0.401 28.006 27.605 31 7 yes 3.431 209 254
1 75 VAL QG 3 no 96.7 94.4 37.628 39.879 2.251 42 13 yes 2.564 15 21
1 76 LEU QB 54 no 56.7 13.4 0.136 1.016 0.880 11 3 yes 1.474 13 13
1 76 LEU QD 47 no 53.3 44.9 1.789 3.986 2.197 13 4 yes 2.152 28 38
1 77 GLN QB 69 yes 86.7 44.1 2.859 6.489 3.630 8 1 yes 1.086 4 7
1 77 GLN QG 45 yes 96.7 18.9 1.103 5.849 4.746 13 3 yes 1.081 1 6
1 79 HIS QB 53 no 96.7 59.7 1.678 2.809 1.131 11 2 no 0.628 0 1
1 80 GLN QB 62 no 90.0 95.2 0.040 0.042 0.002 9 0 no 0.141 0 0
1 80 GLN QG 87 no 70.0 46.7 0.046 0.099 0.053 5 0 no 0.763 0 2
1 83 GLU QB 68 no 63.3 85.8 1.129 1.315 0.187 8 0 yes 1.643 1 5
1 83 GLU QG 99 no 6.7 35.6 0.001 0.003 0.002 4 0 no 0.209 0 0
1 86 GLN QB 98 no 66.7 78.6 0.018 0.023 0.005 4 0 no 0.211 0 0
1 86 GLN QG 127 no 90.0 35.2 0.009 0.025 0.016 1 0 no 0.603 0 2
1 87 LYS QB 97 no 33.3 94.5 0.026 0.027 0.001 4 0 no 0.211 0 0
1 89 VAL QG 117 no 43.3 9.3 0.006 0.060 0.054 2 0 no 0.435 0 0
1 90 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 VAL QG 126 yes 93.3 99.1 0.120 0.121 0.001 1 0 no 0.164 0 0
2 3 LYS QB 104 no 73.3 26.0 0.001 0.004 0.003 3 0 no 0.294 0 0
2 3 LYS QG 125 no 90.0 58.2 0.005 0.009 0.004 1 0 no 0.346 0 0
2 4 SER QB 24 no 46.7 14.3 0.139 0.973 0.834 18 6 yes 1.135 6 37
2 5 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 LEU QB 132 no 83.3 60.9 0.059 0.097 0.038 1 1 no 0.000 0 0
2 6 LEU QD 20 no 60.0 10.8 0.571 5.283 4.712 21 14 yes 2.452 20 43
2 7 ASN QB 46 yes 100.0 92.8 1.822 1.963 0.142 13 4 no 0.112 0 0
2 7 ASN QD 67 no 100.0 99.9 0.419 0.419 0.000 9 5 no 0.050 0 0
2 9 ASN QB 73 no 100.0 99.9 0.158 0.158 0.000 8 2 no 0.024 0 0
2 11 LYS QB 86 no 90.0 35.7 0.021 0.060 0.038 5 0 no 0.348 0 0
2 11 LYS QG 114 yes 90.0 77.3 0.255 0.329 0.075 3 2 no 0.739 0 4
2 12 GLU QB 111 yes 86.7 70.0 0.861 1.230 0.370 3 1 no 0.022 0 0
2 12 GLU QG 96 no 56.7 0.6 0.020 3.621 3.600 5 4 yes 0.992 0 24
2 13 PHE QB 59 no 33.3 36.3 0.196 0.540 0.344 10 3 no 0.571 0 10
2 14 VAL QG 72 no 36.7 42.4 2.140 5.051 2.911 8 2 yes 3.119 53 64
2 16 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 17 VAL QG 110 yes 86.7 74.7 0.561 0.751 0.190 3 1 no 0.790 0 5
2 18 LYS QB 84 no 33.3 54.1 0.472 0.873 0.401 6 2 yes 1.304 2 23
2 18 LYS QG 123 no 20.0 99.4 0.014 0.014 0.000 1 0 no 0.048 0 0
2 19 TYR QB 51 no 100.0 98.5 0.051 0.052 0.001 12 1 no 0.338 0 0
2 20 GLY QA 92 no 100.0 92.8 0.659 0.710 0.051 5 1 no 0.338 0 0
2 21 ASN QB 83 no 100.0 0.0 0.000 0.053 0.053 6 2 no 0.926 0 2
stop_
save_
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