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 |
|
|
613066 |
5tvz   |
30201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5tvz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 7.9
_Stereo_assign_list.Deassign_count 23
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 26.529
_Stereo_assign_list.Total_e_high_states 350.353
_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 ARG QB 159 no 75.0 23.0 0.019 0.084 0.064 2 2 no 0.543 0 2
1 4 ARG QD 147 no 55.0 11.1 0.010 0.094 0.084 3 3 no 0.543 0 2
1 4 ARG QG 144 yes 75.0 74.7 0.286 0.382 0.097 3 1 no 0.541 0 3
1 5 VAL QG 97 no 55.0 12.7 0.091 0.719 0.628 8 3 yes 1.592 2 8
1 6 LYS QB 84 no 95.0 92.5 0.802 0.867 0.065 10 7 no 0.587 0 1
1 6 LYS QD 164 no 85.0 89.2 0.037 0.042 0.004 1 1 no 0.181 0 0
1 6 LYS QE 145 no 35.0 73.9 0.431 0.583 0.152 3 2 yes 1.408 1 2
1 6 LYS QG 92 yes 95.0 80.2 0.251 0.312 0.062 9 5 no 0.882 0 2
1 7 PRO QB 23 no 100.0 99.7 4.345 4.360 0.015 19 10 no 0.203 0 0
1 7 PRO QD 24 no 100.0 99.4 2.048 2.061 0.013 19 13 no 0.231 0 0
1 7 PRO QG 45 yes 75.0 44.4 0.374 0.842 0.469 14 8 yes 0.917 0 16
1 8 SER QB 116 no 80.0 0.5 0.000 0.005 0.005 6 2 no 0.174 0 0
1 10 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 LEU QB 55 no 100.0 97.0 1.129 1.164 0.034 13 5 no 0.223 0 0
1 11 LEU QD 5 no 70.0 63.8 5.166 8.102 2.936 23 5 yes 2.007 25 28
1 12 LYS QB 70 no 100.0 93.7 0.487 0.520 0.033 12 9 no 0.466 0 0
1 12 LYS QD 132 no 100.0 98.6 3.505 3.556 0.051 4 1 no 0.309 0 0
1 12 LYS QE 109 no 90.0 86.0 1.126 1.310 0.184 7 5 no 0.857 0 3
1 12 LYS QG 58 no 100.0 95.7 0.912 0.953 0.041 13 6 no 0.599 0 1
1 13 LEU QB 118 no 90.0 96.0 2.981 3.105 0.124 6 3 no 0.958 0 3
1 13 LEU QD 143 no 45.0 68.1 0.548 0.804 0.256 3 1 yes 1.313 2 5
1 14 HIS QB 87 no 60.0 8.2 0.014 0.172 0.158 9 1 no 0.671 0 8
1 15 HIS QB 100 no 95.0 81.1 0.042 0.052 0.010 7 1 no 0.413 0 0
1 16 ASP QB 88 no 35.0 44.4 0.147 0.332 0.184 9 2 no 0.651 0 5
1 17 LEU QB 15 no 55.0 13.8 0.019 0.135 0.116 20 5 no 0.459 0 0
1 17 LEU QD 103 no 45.0 41.1 0.025 0.062 0.037 7 2 no 0.553 0 2
1 18 LYS QD 142 no 30.0 96.0 0.432 0.450 0.018 3 1 no 0.260 0 0
1 18 LYS QE 146 no 90.0 52.3 0.025 0.047 0.023 3 3 no 0.599 0 1
1 18 LYS QG 125 no 100.0 78.7 0.175 0.222 0.047 5 3 no 0.599 0 1
1 19 LEU QB 3 no 100.0 92.8 0.773 0.833 0.060 24 11 no 0.148 0 0
1 19 LEU QD 22 no 60.0 27.1 0.224 0.826 0.602 19 10 yes 0.993 0 15
1 20 CYS QB 131 no 10.0 99.1 0.001 0.001 0.000 4 0 no 0.007 0 0
1 21 LEU QB 9 no 65.0 85.3 0.891 1.045 0.154 23 8 no 0.413 0 0
1 21 LEU QD 2 no 40.0 57.1 0.252 0.442 0.189 25 11 no 0.920 0 3
1 22 GLY QA 52 no 100.0 99.8 0.585 0.586 0.001 13 4 no 0.105 0 0
1 23 ASP QB 39 yes 95.0 94.2 0.312 0.331 0.019 15 7 no 0.304 0 0
1 24 HIS QB 50 yes 100.0 99.7 0.160 0.161 0.000 13 1 no 0.068 0 0
1 25 SER QB 79 no 70.0 28.0 0.024 0.086 0.062 10 4 no 0.529 0 2
1 26 SER QB 124 no 100.0 0.0 0.000 0.168 0.168 5 2 no 0.000 0 0
1 27 VAL QG 17 no 95.0 33.0 0.099 0.300 0.201 20 8 no 0.643 0 2
1 28 PRO QB 13 no 65.0 35.2 0.078 0.222 0.144 21 10 no 0.490 0 0
1 28 PRO QD 14 no 100.0 96.1 1.711 1.779 0.069 21 14 no 0.520 0 1
1 28 PRO QG 47 no 100.0 97.7 2.633 2.695 0.062 14 11 no 0.369 0 0
1 29 VAL QG 25 no 75.0 46.5 2.109 4.534 2.426 18 3 yes 2.036 26 35
1 31 LEU QB 37 no 100.0 99.2 0.062 0.063 0.001 15 5 no 0.458 0 0
1 31 LEU QD 1 no 100.0 99.0 11.333 11.445 0.112 26 8 no 0.788 0 2
1 32 LYS QB 18 no 70.0 43.9 0.169 0.384 0.216 19 2 no 0.442 0 0
1 32 LYS QE 154 no 70.0 34.5 0.144 0.417 0.273 2 1 yes 1.438 4 4
1 32 LYS QG 106 no 65.0 77.4 1.915 2.475 0.561 7 4 yes 1.747 4 8
1 33 GLY QA 21 no 100.0 78.9 2.249 2.850 0.600 19 9 yes 1.814 4 8
1 34 GLN QB 104 no 100.0 98.2 0.341 0.347 0.006 7 3 no 0.135 0 0
1 34 GLN QE 119 no 60.0 9.7 0.034 0.345 0.311 6 4 no 0.122 0 0
1 34 GLN QG 141 no 75.0 60.3 0.001 0.001 0.001 3 1 no 0.099 0 0
1 35 GLY QA 43 no 65.0 66.9 0.829 1.240 0.411 14 6 yes 1.098 3 8
1 36 PRO QB 33 no 60.0 86.4 2.161 2.502 0.341 16 9 no 0.738 0 9
1 36 PRO QD 46 no 100.0 90.7 3.696 4.074 0.378 14 9 no 0.977 0 13
1 36 PRO QG 69 no 60.0 49.3 0.430 0.871 0.441 12 8 no 0.430 0 0
1 37 PHE QB 72 no 100.0 98.5 3.545 3.598 0.053 11 1 no 0.261 0 0
1 37 PHE QD 127 no 100.0 99.9 38.242 38.284 0.042 5 4 no 0.105 0 0
1 37 PHE QE 115 no 100.0 100.0 11.492 11.493 0.000 6 2 no 0.000 0 0
1 39 LEU QB 10 no 100.0 98.4 5.542 5.632 0.090 22 6 no 0.420 0 0
1 39 LEU QD 12 no 50.0 47.8 0.803 1.680 0.877 21 9 yes 1.286 3 24
1 41 TYR QB 62 no 100.0 8.0 0.038 0.475 0.437 12 3 no 0.077 0 0
1 41 TYR QD 57 no 100.0 100.0 70.220 70.226 0.006 13 6 no 0.116 0 0
1 41 TYR QE 95 no 100.0 100.0 13.730 13.732 0.002 8 2 no 0.086 0 0
1 42 ASP QB 36 no 60.0 71.0 0.340 0.478 0.139 15 5 yes 1.333 1 16
1 43 ILE QG 7 no 100.0 98.5 3.651 3.705 0.054 23 6 no 0.343 0 0
1 44 ILE QG 4 no 100.0 96.3 2.183 2.268 0.085 23 3 no 0.532 0 1
1 45 GLU QB 61 no 65.0 60.0 0.068 0.114 0.045 12 2 no 0.413 0 0
1 45 GLU QG 74 no 35.0 16.8 0.034 0.200 0.167 10 1 no 0.524 0 1
1 47 PHE QB 99 no 100.0 100.0 0.055 0.055 0.000 7 1 no 0.284 0 0
1 47 PHE QD 153 no 95.0 98.1 0.189 0.192 0.004 2 1 no 0.130 0 0
1 47 PHE QE 158 no 85.0 98.1 2.114 2.156 0.042 2 2 no 0.408 0 0
1 48 SER QB 113 no 50.0 16.7 0.072 0.433 0.361 6 1 yes 1.480 4 4
1 50 LYS QB 117 no 100.0 99.6 0.387 0.388 0.002 6 3 no 0.048 0 0
1 50 LYS QG 91 no 100.0 99.5 2.322 2.335 0.013 9 4 no 0.292 0 0
1 51 ARG QB 60 no 75.0 56.7 0.525 0.925 0.400 12 1 yes 1.196 2 10
1 51 ARG QD 152 no 100.0 87.8 1.486 1.693 0.207 2 1 no 0.021 0 0
1 51 ARG QG 134 no 75.0 97.0 1.025 1.056 0.031 4 2 no 0.532 0 1
1 52 LYS QB 123 no 100.0 99.9 3.583 3.588 0.005 5 2 no 0.116 0 0
1 52 LYS QD 136 no 80.0 27.2 0.014 0.050 0.036 4 4 no 0.309 0 0
1 52 LYS QE 126 no 45.0 21.7 0.071 0.329 0.258 5 4 no 0.790 0 9
1 52 LYS QG 56 no 100.0 67.1 0.633 0.943 0.311 13 6 no 0.790 0 9
1 54 PHE QB 86 no 100.0 99.4 1.091 1.098 0.007 9 1 no 0.113 0 0
1 54 PHE QD 140 no 100.0 95.5 0.368 0.386 0.018 3 1 no 0.200 0 0
1 55 GLU QB 51 no 100.0 99.3 2.642 2.660 0.017 13 2 no 0.150 0 0
1 55 GLU QG 93 no 100.0 99.9 2.165 2.166 0.002 8 1 no 0.158 0 0
1 57 LYS QB 29 no 100.0 86.2 0.261 0.302 0.042 17 6 no 0.275 0 0
1 57 LYS QE 157 no 75.0 48.1 0.032 0.066 0.034 2 2 no 0.599 0 1
1 57 LYS QG 163 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 GLU QB 64 no 100.0 99.9 2.606 2.609 0.003 12 4 no 0.106 0 0
1 58 GLU QG 81 no 95.0 85.1 0.293 0.344 0.051 10 5 no 0.569 0 1
1 59 ILE QG 49 no 100.0 99.1 1.202 1.212 0.011 13 1 no 0.179 0 0
1 60 LYS QB 89 no 100.0 100.0 0.023 0.023 0.000 9 3 no 0.148 0 0
1 60 LYS QE 156 no 10.0 100.0 0.005 0.005 0.000 2 2 no 0.000 0 0
1 60 LYS QG 44 yes 80.0 94.0 0.108 0.114 0.007 14 7 no 0.120 0 0
1 62 ASN QB 54 no 100.0 99.1 0.803 0.810 0.007 13 5 no 0.163 0 0
1 62 ASN QD 63 no 100.0 98.2 2.646 2.694 0.048 12 4 no 0.261 0 0
1 63 GLU QB 31 no 80.0 69.4 1.105 1.591 0.487 16 6 no 0.525 0 2
1 63 GLU QG 90 yes 85.0 58.2 0.447 0.768 0.321 9 4 yes 1.152 3 6
1 64 TYR QB 53 no 100.0 82.3 0.199 0.242 0.043 13 5 no 0.257 0 0
1 64 TYR QD 151 no 100.0 100.0 0.295 0.295 0.000 2 1 no 0.000 0 0
1 64 TYR QE 102 no 100.0 100.0 31.560 31.561 0.001 7 2 no 0.044 0 0
1 65 VAL QG 6 no 70.0 52.4 0.797 1.521 0.724 23 6 yes 1.098 10 37
1 66 ILE QG 38 no 100.0 97.7 0.477 0.489 0.011 15 6 no 0.061 0 0
1 67 LYS QB 130 yes 95.0 91.3 0.106 0.116 0.010 4 0 no 0.449 0 0
1 67 LYS QE 162 no 75.0 74.0 0.002 0.003 0.001 1 0 no 0.242 0 0
1 69 PRO QB 66 no 100.0 99.3 0.101 0.102 0.001 12 7 no 0.075 0 0
1 69 PRO QD 32 no 100.0 99.7 0.873 0.876 0.003 16 8 no 0.118 0 0
1 69 PRO QG 68 no 100.0 95.8 0.123 0.129 0.005 12 8 no 0.132 0 0
1 70 VAL QG 48 no 50.0 20.9 0.211 1.010 0.798 13 1 yes 1.244 10 20
1 71 PHE QB 155 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 PHE QD 139 no 55.0 94.5 0.235 0.249 0.014 3 1 no 0.271 0 0
1 71 PHE QE 150 no 100.0 99.9 2.234 2.237 0.003 2 1 no 0.121 0 0
1 74 GLY QA 76 no 100.0 98.2 1.157 1.178 0.021 10 2 no 0.353 0 0
1 75 GLY QA 122 no 70.0 51.9 0.022 0.042 0.020 5 2 no 0.408 0 0
1 76 ASP QB 138 no 70.0 32.9 0.351 1.065 0.714 3 1 yes 1.342 9 12
1 77 TYR QB 161 yes 100.0 100.0 0.147 0.147 0.000 1 0 no 0.000 0 0
1 77 TYR QD 112 no 100.0 100.0 4.834 4.834 0.000 6 1 no 0.000 0 0
1 77 TYR QE 149 no 100.0 99.9 6.669 6.678 0.009 2 1 no 0.413 0 0
1 78 ILE QG 34 no 100.0 99.9 0.098 0.098 0.000 15 2 no 0.509 0 1
1 79 LEU QB 19 no 95.0 99.3 0.678 0.683 0.005 19 6 no 0.089 0 0
1 79 LEU QD 20 no 50.0 79.3 1.653 2.085 0.432 19 7 no 0.952 0 17
1 80 SER QB 111 no 100.0 100.0 0.000 0.000 0.000 6 1 no 0.075 0 0
1 81 LEU QB 26 no 70.0 69.2 0.145 0.210 0.065 18 7 no 0.693 0 4
1 81 LEU QD 11 no 70.0 76.8 3.990 5.198 1.208 21 8 yes 1.317 8 26
1 82 VAL QG 35 no 100.0 99.5 6.923 6.956 0.033 15 4 no 0.264 0 0
1 83 SER QB 101 no 60.0 50.3 0.017 0.034 0.017 7 2 no 0.264 0 0
1 84 ILE QG 75 no 90.0 79.7 0.203 0.254 0.052 10 2 no 0.605 0 2
1 85 LYS QB 28 no 100.0 89.3 1.949 2.182 0.233 17 5 no 0.699 0 5
1 85 LYS QD 98 yes 90.0 71.2 0.319 0.448 0.129 8 4 no 0.878 0 2
1 85 LYS QE 83 no 35.0 15.0 0.075 0.503 0.428 10 7 no 0.759 0 13
1 85 LYS QG 42 no 50.0 13.7 0.026 0.193 0.166 14 6 no 0.799 0 1
1 86 ASP QB 94 no 80.0 64.4 0.056 0.087 0.031 8 2 no 0.436 0 0
1 87 SER QB 121 no 65.0 61.9 0.098 0.159 0.061 5 2 no 0.977 0 5
1 89 GLY QA 41 no 100.0 88.8 3.885 4.374 0.489 14 6 no 0.799 0 3
1 90 CYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 VAL QG 40 no 55.0 34.4 0.287 0.834 0.547 14 4 yes 1.252 10 17
1 92 VAL QG 65 no 80.0 92.2 0.010 0.011 0.001 12 5 no 0.101 0 0
1 93 GLY QA 110 yes 100.0 99.3 0.178 0.179 0.001 6 0 no 0.066 0 0
1 94 LEU QB 16 yes 90.0 97.5 0.110 0.113 0.003 20 8 no 0.187 0 0
1 94 LEU QD 27 no 70.0 68.5 0.789 1.152 0.362 17 4 yes 1.102 6 6
1 95 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 96 GLN QB 108 no 100.0 100.0 0.347 0.347 0.000 7 5 no 0.000 0 0
1 96 GLN QE 120 no 100.0 98.7 4.776 4.838 0.062 5 1 no 0.290 0 0
1 96 GLN QG 107 no 85.0 48.7 0.090 0.185 0.095 7 5 no 0.889 0 5
1 97 PRO QB 82 no 100.0 96.2 0.262 0.273 0.010 10 6 no 0.100 0 0
1 97 PRO QD 59 no 100.0 99.4 0.187 0.188 0.001 13 10 no 0.059 0 0
1 97 PRO QG 85 no 100.0 100.0 0.009 0.009 0.000 10 8 no 0.100 0 0
1 98 ASP QB 71 no 100.0 98.9 2.121 2.146 0.024 11 0 no 0.228 0 0
1 100 LYS QB 77 no 95.0 96.7 0.017 0.018 0.001 10 3 no 0.049 0 0
1 100 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 100 LYS QG 96 no 90.0 81.3 0.186 0.228 0.043 8 3 no 0.509 0 1
1 101 ILE QG 30 no 100.0 96.0 2.394 2.493 0.099 16 3 no 0.529 0 2
1 102 GLN QB 73 no 100.0 99.8 2.424 2.428 0.004 11 4 no 0.126 0 0
1 102 GLN QE 80 yes 90.0 97.3 0.341 0.350 0.009 10 5 no 0.266 0 0
1 102 GLN QG 67 no 100.0 96.7 0.596 0.616 0.020 12 8 no 0.263 0 0
1 103 VAL QG 8 no 70.0 58.7 0.488 0.832 0.344 23 8 no 0.920 0 7
1 104 ARG QB 78 no 55.0 19.5 0.035 0.177 0.143 10 4 no 0.568 0 6
1 104 ARG QD 105 no 50.0 19.4 0.030 0.155 0.125 7 4 no 0.568 0 6
1 105 ARG QB 114 no 55.0 19.4 0.079 0.405 0.326 6 2 no 0.816 0 13
1 105 ARG QD 135 no 75.0 86.5 0.724 0.837 0.113 4 3 yes 1.011 1 2
1 105 ARG QG 133 no 55.0 73.8 0.007 0.009 0.002 4 2 no 0.141 0 0
1 106 ASP QB 128 no 85.0 48.1 0.027 0.056 0.029 4 0 no 0.363 0 0
stop_
save_
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