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 |
|
|
625774 |
5x9x   |
36064 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5x9x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_Stereo_assign_list.Swap_count 42
_Stereo_assign_list.Swap_percentage 26.6
_Stereo_assign_list.Deassign_count 39
_Stereo_assign_list.Deassign_percentage 24.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 45.834
_Stereo_assign_list.Total_e_high_states 294.770
_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 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 4 LYS QB 95 no 50.0 19.9 0.045 0.225 0.180 4 1 no 0.781 0 10
1 4 LYS QE 158 no 75.0 44.3 0.017 0.037 0.021 1 1 no 0.781 0 1
1 4 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QB 129 yes 90.0 89.9 0.423 0.471 0.048 2 0 no 0.653 0 2
1 5 GLU QG 153 no 65.0 43.8 0.020 0.047 0.026 1 0 no 0.495 0 0
1 6 ASP QB 90 no 100.0 94.4 0.018 0.019 0.001 4 0 no 0.243 0 0
1 7 GLU QB 99 no 20.0 57.4 0.062 0.109 0.046 4 2 no 0.726 0 4
1 8 GLU QB 152 yes 75.0 62.8 0.381 0.607 0.226 1 0 no 0.962 0 5
1 8 GLU QG 151 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 ARG QB 56 no 100.0 99.3 0.489 0.492 0.003 7 5 no 0.000 0 0
1 9 ARG QG 128 no 35.0 52.4 0.007 0.013 0.006 2 0 no 0.187 0 0
1 10 TYR QB 58 yes 100.0 100.0 1.285 1.285 0.000 6 0 no 0.000 0 0
1 11 GLN QB 103 no 80.0 69.6 0.148 0.212 0.065 4 3 no 0.541 0 4
1 11 GLN QE 83 yes 100.0 88.0 0.684 0.778 0.093 5 5 no 0.593 0 5
1 11 GLN QG 64 yes 75.0 62.2 1.264 2.033 0.769 6 3 no 0.738 0 8
1 12 LYS QB 127 no 75.0 59.9 0.417 0.695 0.278 2 0 yes 1.177 4 5
1 12 LYS QE 150 no 70.0 17.6 0.091 0.516 0.425 1 0 yes 1.441 6 7
1 12 LYS QG 110 no 25.0 83.9 0.091 0.109 0.017 3 0 no 0.336 0 0
1 13 LEU QB 10 yes 100.0 98.6 0.556 0.564 0.008 13 7 no 0.000 0 0
1 13 LEU QD 7 no 85.0 72.1 2.908 4.034 1.126 15 10 yes 1.963 5 8
1 14 VAL QG 2 no 100.0 99.6 24.263 24.367 0.104 21 6 no 0.395 0 0
1 16 GLU QB 52 yes 100.0 88.7 0.277 0.312 0.035 7 3 no 0.020 0 0
1 16 GLU QG 62 no 65.0 91.3 1.238 1.356 0.119 6 2 yes 1.605 11 12
1 17 ASN QB 89 no 100.0 98.1 0.002 0.002 0.000 4 0 no 0.158 0 0
1 18 GLU QB 43 no 100.0 99.6 0.669 0.671 0.003 8 5 no 0.075 0 0
1 18 GLU QG 11 yes 80.0 94.1 4.287 4.554 0.267 13 8 no 0.945 0 5
1 19 GLN QB 49 yes 85.0 88.8 0.690 0.778 0.087 7 2 no 0.481 0 0
1 19 GLN QE 104 no 100.0 98.7 2.291 2.321 0.030 4 4 no 0.672 0 1
1 19 GLN QG 15 yes 80.0 69.9 2.431 3.477 1.045 12 6 yes 1.684 4 7
1 20 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 LEU QD 22 yes 100.0 66.3 1.181 1.783 0.601 10 1 yes 0.639 0 18
1 21 GLN QB 94 no 100.0 22.8 0.051 0.224 0.173 4 1 no 0.498 0 0
1 21 GLN QE 78 yes 100.0 99.9 0.486 0.487 0.000 5 3 no 0.052 0 0
1 21 GLN QG 9 no 95.0 23.1 0.047 0.206 0.158 14 4 no 0.328 0 0
1 22 ARG QB 51 no 85.0 84.2 0.820 0.975 0.154 7 3 no 0.589 0 4
1 22 ARG QG 140 no 75.0 69.8 0.159 0.228 0.069 2 2 no 0.589 0 4
1 23 LEU QB 33 yes 100.0 99.8 3.597 3.606 0.009 9 4 no 0.142 0 0
1 23 LEU QD 21 no 100.0 97.4 13.446 13.811 0.365 11 8 no 0.573 0 2
1 24 ILE QG 45 no 10.0 100.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 26 GLN QB 27 no 95.0 91.4 0.366 0.401 0.034 10 5 no 0.390 0 0
1 26 GLN QE 82 no 95.0 37.9 0.013 0.034 0.021 5 5 no 0.573 0 2
1 26 GLN QG 16 no 85.0 89.3 0.148 0.166 0.018 12 7 no 0.350 0 0
1 27 LYS QB 63 no 100.0 99.5 1.338 1.345 0.007 6 3 no 0.108 0 0
1 27 LYS QD 120 no 100.0 98.9 1.330 1.345 0.015 3 3 no 0.180 0 0
1 27 LYS QE 119 no 80.0 80.7 1.258 1.557 0.300 3 2 no 0.353 0 0
1 27 LYS QG 74 no 95.0 76.9 0.371 0.483 0.111 5 2 yes 1.420 1 1
1 28 GLU QB 48 yes 90.0 87.7 1.076 1.227 0.150 7 1 yes 1.397 1 2
1 28 GLU QG 32 no 100.0 99.1 3.212 3.240 0.029 9 4 no 0.222 0 0
1 29 GLU QB 88 yes 95.0 98.8 0.283 0.287 0.003 4 0 no 0.111 0 0
1 29 GLU QG 116 no 35.0 54.1 0.259 0.480 0.220 3 1 no 0.760 0 9
1 30 LYS QB 73 yes 100.0 81.0 0.791 0.977 0.186 5 2 no 0.000 0 0
1 30 LYS QG 81 yes 90.0 85.4 1.405 1.646 0.241 5 4 yes 1.130 1 6
1 31 ILE QG 70 no 100.0 100.0 0.001 0.001 0.000 5 0 no 0.119 0 0
1 32 ARG QB 93 yes 100.0 100.0 1.668 1.668 0.000 4 1 no 0.000 0 0
1 32 ARG QD 102 no 100.0 99.0 1.511 1.526 0.015 4 3 no 0.201 0 0
1 32 ARG QG 77 yes 100.0 99.6 0.939 0.942 0.003 5 3 no 0.078 0 0
1 33 VAL QG 5 no 100.0 94.6 26.114 27.590 1.477 16 7 no 0.760 0 9
1 34 LEU QB 18 no 100.0 72.4 2.927 4.043 1.117 11 5 yes 1.326 1 1
1 34 LEU QD 35 no 70.0 73.7 0.603 0.819 0.216 9 5 no 0.974 0 6
1 35 ARG QB 126 yes 100.0 100.0 0.285 0.285 0.000 2 0 no 0.000 0 0
1 35 ARG QD 136 no 70.0 59.3 0.092 0.156 0.063 2 1 no 0.580 0 1
1 35 ARG QG 47 no 100.0 98.9 0.436 0.441 0.005 7 1 no 0.288 0 0
1 36 GLN QB 115 no 65.0 21.7 0.097 0.448 0.350 3 1 no 0.965 0 10
1 36 GLN QE 80 no 95.0 88.9 0.124 0.140 0.016 5 4 no 0.316 0 0
1 36 GLN QG 65 no 75.0 77.9 0.185 0.238 0.053 6 4 no 0.538 0 1
1 37 ARG QB 92 no 95.0 81.6 0.773 0.948 0.175 4 1 yes 1.289 1 3
1 37 ARG QD 114 no 90.0 49.7 0.141 0.283 0.142 3 1 no 0.628 0 1
1 37 ARG QG 149 no 85.0 6.6 0.005 0.068 0.064 1 0 no 0.378 0 0
1 38 LEU QB 50 yes 100.0 99.8 0.263 0.264 0.000 7 3 no 0.000 0 0
1 38 LEU QD 19 no 75.0 87.0 1.243 1.429 0.186 11 6 yes 1.406 4 7
1 39 VAL QG 8 no 100.0 98.7 7.928 8.035 0.106 14 3 no 0.614 0 3
1 40 GLU QB 148 no 100.0 100.0 0.473 0.473 0.000 1 0 no 0.000 0 0
1 40 GLU QG 108 yes 75.0 91.9 2.847 3.096 0.249 3 0 yes 1.015 1 8
1 41 ARG QB 69 no 85.0 80.2 0.289 0.360 0.071 5 0 no 0.698 0 3
1 41 ARG QD 147 no 15.0 37.4 0.002 0.004 0.003 1 0 no 0.203 0 0
1 41 ARG QG 125 no 65.0 68.8 0.430 0.625 0.195 2 0 no 0.757 0 8
1 42 GLY QA 68 yes 75.0 66.9 1.223 1.829 0.606 5 0 yes 1.679 5 5
1 43 ASP QB 87 no 75.0 17.1 0.009 0.055 0.046 4 0 no 0.463 0 0
2 3 LEU QB 135 no 100.0 63.0 0.000 0.000 0.000 2 1 no 0.023 0 0
2 3 LEU QD 157 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 6 SER QB 146 no 50.0 24.2 0.072 0.299 0.226 1 0 yes 1.003 1 6
2 7 VAL QG 107 no 85.0 62.1 0.595 0.958 0.363 3 0 yes 2.363 1 3
2 8 SER QB 106 no 60.0 12.6 0.023 0.179 0.157 3 0 no 0.789 0 7
2 9 GLU QB 145 no 75.0 62.1 0.059 0.095 0.036 1 0 no 0.384 0 0
2 9 GLU QG 105 no 90.0 82.1 0.004 0.004 0.001 3 0 no 0.156 0 0
2 10 LEU QB 23 yes 100.0 100.0 0.111 0.112 0.000 10 4 no 0.025 0 0
2 10 LEU QD 4 yes 100.0 95.9 2.804 2.925 0.121 17 8 no 0.164 0 0
2 11 GLU QB 86 no 80.0 86.0 0.025 0.029 0.004 4 0 no 0.400 0 0
2 11 GLU QG 39 yes 100.0 98.6 0.736 0.747 0.011 8 4 no 0.166 0 0
2 12 GLN QB 101 no 50.0 5.6 0.024 0.433 0.409 4 3 yes 0.915 0 10
2 12 GLN QE 79 no 100.0 85.5 1.360 1.589 0.230 5 4 no 0.255 0 0
2 12 GLN QG 76 no 65.0 47.2 0.262 0.555 0.293 5 3 yes 1.021 1 15
2 13 ARG QB 134 no 95.0 92.1 0.123 0.134 0.011 2 1 no 0.385 0 0
2 13 ARG QD 139 no 25.0 65.6 0.006 0.009 0.003 2 2 no 0.199 0 0
2 13 ARG QG 133 no 85.0 84.3 0.115 0.137 0.022 2 1 no 0.464 0 0
2 14 LEU QB 26 no 100.0 99.9 2.792 2.794 0.002 10 5 no 0.081 0 0
2 14 LEU QD 3 no 100.0 92.8 17.840 19.226 1.386 18 12 yes 1.493 11 20
2 15 ARG QB 113 no 80.0 67.1 0.705 1.051 0.346 3 1 no 0.887 0 12
2 15 ARG QG 67 yes 75.0 80.7 0.409 0.506 0.098 5 0 no 0.549 0 2
2 16 ASP QB 85 no 100.0 98.5 0.042 0.042 0.001 4 0 no 0.065 0 0
2 17 VAL QG 1 no 100.0 98.9 20.650 20.877 0.227 25 9 yes 1.323 2 3
2 18 LYS QB 38 no 100.0 78.9 2.571 3.257 0.687 8 4 yes 1.225 9 11
2 18 LYS QD 57 no 55.0 21.1 0.323 1.532 1.209 7 6 yes 0.987 0 22
2 18 LYS QE 100 no 70.0 17.7 0.179 1.010 0.831 4 3 no 0.734 0 6
2 18 LYS QG 34 yes 100.0 94.9 0.603 0.635 0.032 9 5 no 0.133 0 0
2 19 ASN QB 37 yes 80.0 70.6 0.292 0.413 0.121 8 4 no 0.723 0 4
2 19 ASN QD 42 no 80.0 94.3 1.365 1.448 0.082 8 5 no 0.755 0 2
2 21 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 21 ASN QD 13 yes 100.0 97.6 1.117 1.144 0.027 12 4 no 0.211 0 0
2 22 SER QB 91 no 65.0 35.1 1.329 3.784 2.455 4 1 yes 2.801 11 22
2 23 ARG QB 124 no 80.0 76.3 0.339 0.444 0.105 2 0 no 0.803 0 5
2 23 ARG QD 132 no 60.0 27.4 0.034 0.125 0.091 2 1 yes 1.075 2 2
2 23 ARG QG 112 no 70.0 11.8 0.007 0.055 0.049 3 1 no 0.607 0 2
2 24 PHE QB 66 no 100.0 99.2 0.135 0.136 0.001 5 0 no 0.079 0 0
2 25 ARG QB 123 no 65.0 46.7 0.070 0.149 0.080 2 0 no 0.532 0 5
2 25 ARG QG 144 no 10.0 76.5 0.023 0.030 0.007 1 0 no 0.376 0 0
2 26 LYS QB 122 no 100.0 100.0 0.735 0.735 0.000 2 0 no 0.000 0 0
2 26 LYS QD 143 no 45.0 94.5 0.115 0.122 0.007 1 0 no 0.254 0 0
2 26 LYS QE 156 no 70.0 42.9 1.000 2.331 1.331 1 1 yes 1.637 6 11
2 26 LYS QG 142 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 28 LEU QB 29 no 45.0 9.2 0.009 0.094 0.085 9 3 no 0.128 0 0
2 28 LEU QD 28 no 70.0 46.3 0.750 1.618 0.868 9 3 yes 1.695 6 12
2 29 MET QB 118 no 100.0 100.0 0.522 0.522 0.000 3 2 no 0.000 0 0
2 29 MET QG 41 yes 85.0 55.6 0.360 0.648 0.288 8 5 yes 1.129 2 7
2 30 GLU QB 25 yes 100.0 99.6 3.145 3.159 0.013 10 5 no 0.143 0 0
2 30 GLU QG 53 no 85.0 29.3 0.112 0.383 0.271 7 4 no 0.168 0 0
2 31 LYS QB 31 no 100.0 100.0 1.143 1.143 0.000 9 4 no 0.007 0 0
2 31 LYS QD 55 no 90.0 98.9 1.424 1.439 0.016 7 5 no 0.311 0 0
2 31 LYS QE 40 no 70.0 40.0 0.142 0.354 0.212 8 5 yes 1.293 1 5
2 31 LYS QG 20 yes 90.0 90.7 0.327 0.361 0.034 11 7 no 0.587 0 2
2 32 GLU QB 121 no 60.0 21.0 0.121 0.574 0.454 2 0 no 0.943 0 14
2 32 GLU QG 111 no 85.0 74.6 0.263 0.352 0.089 3 1 no 0.965 0 3
2 33 ASN QB 30 no 75.0 51.1 0.126 0.247 0.121 9 4 no 0.629 0 5
2 33 ASN QD 14 no 55.0 38.6 0.448 1.161 0.713 12 6 no 0.566 0 1
2 34 GLU QB 59 yes 80.0 72.4 0.248 0.342 0.094 6 1 no 0.485 0 0
2 34 GLU QG 131 no 50.0 50.6 0.135 0.266 0.132 2 1 no 0.514 0 1
2 35 LEU QB 36 no 90.0 11.9 0.011 0.095 0.084 8 4 no 0.793 0 2
2 35 LEU QD 44 no 80.0 71.7 4.024 5.616 1.592 8 7 yes 1.482 7 15
2 36 GLN QB 117 no 50.0 16.3 0.535 3.275 2.740 3 2 yes 3.005 16 16
2 36 GLN QE 54 no 65.0 65.9 1.018 1.544 0.527 7 5 no 0.780 0 10
2 36 GLN QG 98 yes 85.0 65.3 0.348 0.533 0.185 4 2 no 0.944 0 5
2 38 LEU QB 17 yes 100.0 79.0 1.114 1.410 0.296 11 5 yes 1.776 2 2
2 38 LEU QD 6 no 100.0 94.8 20.398 21.513 1.116 16 8 yes 1.374 11 18
2 39 ILE QG 12 no 95.0 1.1 0.017 1.528 1.511 12 3 yes 2.856 5 5
2 40 ARG QB 141 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 40 ARG QG 138 no 55.0 20.9 0.661 3.162 2.502 2 2 yes 1.357 11 11
2 41 LYS QB 72 yes 80.0 44.4 0.410 0.922 0.513 5 2 yes 1.035 1 10
2 41 LYS QD 155 no 70.0 49.2 0.371 0.754 0.383 1 1 yes 1.337 8 14
2 41 LYS QE 137 no 50.0 19.6 0.103 0.527 0.424 2 2 yes 1.271 3 4
2 41 LYS QG 84 yes 80.0 66.6 0.291 0.437 0.146 4 0 no 0.945 0 4
2 42 LEU QB 46 yes 85.0 80.2 0.244 0.304 0.060 7 1 no 0.367 0 0
2 42 LEU QD 24 no 90.0 87.7 13.812 15.744 1.932 10 5 yes 2.054 6 8
2 43 GLY QA 97 no 55.0 41.0 0.032 0.078 0.046 4 2 no 0.463 0 0
2 44 PRO QB 96 yes 100.0 96.7 3.868 4.002 0.133 4 2 no 0.224 0 0
2 44 PRO QD 75 yes 100.0 25.1 0.337 1.347 1.009 5 3 no 0.463 0 0
2 45 GLU QB 60 yes 90.0 64.2 5.436 8.470 3.034 6 2 yes 1.109 1 2
2 45 GLU QG 130 no 70.0 77.6 0.337 0.434 0.097 2 1 no 0.640 0 4
stop_
save_
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