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 |
|
|
437237 |
2k2j   |
15707 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k2j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 158
_Stereo_assign_list.Swap_count 38
_Stereo_assign_list.Swap_percentage 24.1
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 13.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 18.179
_Stereo_assign_list.Total_e_high_states 136.071
_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 10 ASP QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 11 GLU QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 11 GLU QG 157 no 85.0 29.2 0.005 0.018 0.013 2 0 no 0.259 0 0
1 12 HIS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 144 yes 95.0 87.9 0.477 0.542 0.065 3 0 yes 1.136 1 1
1 13 LYS QG 120 no 90.0 13.2 0.001 0.009 0.008 6 0 no 0.330 0 0
1 14 GLN QB 93 no 100.0 98.7 0.690 0.699 0.009 9 3 no 0.363 0 0
1 14 GLN QE 67 no 80.0 93.7 0.274 0.292 0.018 12 6 no 0.568 0 1
1 14 GLN QG 59 yes 90.0 81.0 0.221 0.273 0.052 13 5 no 0.727 0 1
1 15 GLN QB 89 no 70.0 47.1 0.201 0.427 0.226 9 0 yes 0.993 0 11
1 15 GLN QG 119 no 5.0 73.5 0.026 0.035 0.009 6 0 no 0.220 0 0
1 16 GLY QA 88 no 100.0 0.0 0.000 0.001 0.001 9 0 no 0.058 0 0
1 17 GLU QB 99 no 25.0 92.0 0.001 0.001 0.000 8 0 no 0.024 0 0
1 17 GLU QG 44 no 70.0 93.5 0.030 0.032 0.002 14 0 no 0.103 0 0
1 18 LEU QB 74 no 100.0 100.0 2.664 2.665 0.001 11 4 no 0.052 0 0
1 18 LEU QD 5 no 100.0 100.0 5.270 5.270 0.000 34 14 no 0.008 0 0
1 19 TYR QB 20 yes 100.0 100.0 1.002 1.002 0.000 17 0 no 0.008 0 0
1 20 MET QB 128 no 100.0 100.0 0.035 0.035 0.000 5 1 no 0.366 0 0
1 20 MET QG 61 no 100.0 98.3 1.698 1.728 0.030 12 2 no 0.186 0 0
1 21 TRP QB 37 no 90.0 99.8 0.095 0.096 0.000 15 4 no 0.042 0 0
1 22 ASP QB 26 no 95.0 38.1 1.406 3.691 2.285 16 1 no 0.314 0 0
1 23 SER QB 84 no 65.0 95.3 0.145 0.152 0.007 10 4 no 0.225 0 0
1 24 ILE QG 118 no 90.0 93.0 0.017 0.018 0.001 6 0 no 0.251 0 0
1 25 ASP QB 52 yes 100.0 99.8 2.825 2.830 0.005 13 1 no 0.093 0 0
1 26 GLN QB 127 no 65.0 15.0 0.006 0.042 0.036 5 1 no 0.265 0 0
1 26 GLN QE 70 no 100.0 80.4 0.036 0.045 0.009 12 8 no 0.265 0 0
1 26 GLN QG 53 yes 85.0 76.0 1.912 2.517 0.605 13 3 yes 1.589 6 9
1 30 ARG QB 31 yes 90.0 88.6 0.837 0.944 0.108 16 8 yes 1.041 2 2
1 30 ARG QD 60 no 100.0 100.0 0.790 0.790 0.000 13 7 no 0.032 0 0
1 30 ARG QG 117 no 100.0 94.2 0.002 0.002 0.000 6 0 no 0.150 0 0
1 31 HIS QB 103 no 55.0 10.0 0.004 0.044 0.040 8 3 no 0.618 0 1
1 32 TYR QB 45 yes 100.0 100.0 0.370 0.370 0.000 14 2 no 0.021 0 0
1 33 CYS QB 96 no 65.0 63.1 0.020 0.031 0.012 9 6 no 0.785 0 1
1 35 ILE QG 39 yes 100.0 93.8 1.677 1.788 0.111 15 5 no 0.033 0 0
1 37 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 39 LYS QB 34 no 75.0 84.0 0.396 0.472 0.076 15 3 no 0.546 0 2
1 39 LYS QD 78 no 100.0 98.3 0.325 0.331 0.006 10 2 no 0.150 0 0
1 39 LYS QG 77 yes 85.0 97.6 1.056 1.083 0.026 10 2 no 0.534 0 1
1 40 LEU QB 25 no 60.0 31.6 0.980 3.100 2.119 17 9 yes 1.056 2 8
1 40 LEU QD 6 no 100.0 99.1 2.696 2.721 0.025 34 19 no 0.468 0 0
1 41 SER QB 11 yes 85.0 71.1 0.539 0.758 0.219 22 7 yes 1.299 2 4
1 42 PHE QB 58 no 100.0 84.8 0.001 0.001 0.000 13 5 no 0.079 0 0
1 43 SER QB 56 no 60.0 57.5 0.445 0.773 0.328 13 4 yes 1.126 2 7
1 44 ASP QB 107 no 80.0 27.8 0.053 0.190 0.137 7 0 yes 1.015 2 4
1 45 ASP QB 83 yes 100.0 100.0 0.147 0.148 0.000 10 4 no 0.018 0 0
1 46 ILE QG 109 no 100.0 100.0 0.577 0.577 0.000 7 2 no 0.009 0 0
1 47 GLU QB 143 no 20.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 47 GLU QG 32 yes 90.0 89.4 1.089 1.219 0.130 16 9 no 0.517 0 1
1 48 GLN QB 82 no 15.0 89.1 0.000 0.000 0.000 10 4 no 0.018 0 0
1 48 GLN QE 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 MET QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 50 MET QG 126 no 45.0 28.4 0.139 0.491 0.351 5 0 yes 1.039 1 11
1 51 GLU QB 122 yes 95.0 95.5 0.642 0.673 0.031 6 2 no 0.715 0 1
1 51 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 52 GLU QB 137 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.209 0 0
1 53 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 54 ASN QB 66 no 65.0 47.1 0.464 0.984 0.520 12 6 yes 1.037 3 6
1 54 ASN QD 139 no 100.0 100.0 0.001 0.001 0.000 4 4 no 0.000 0 0
1 55 PRO QB 125 no 20.0 98.7 0.038 0.038 0.001 5 0 no 0.644 0 2
1 55 PRO QG 116 yes 100.0 99.7 1.275 1.279 0.004 6 0 no 0.164 0 0
1 56 LEU QB 108 yes 100.0 99.8 0.144 0.144 0.000 7 2 no 0.054 0 0
1 56 LEU QD 121 no 95.0 98.9 0.137 0.138 0.002 6 2 no 0.174 0 0
1 58 SER QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.040 0 0
1 59 LEU QB 142 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 59 LEU QD 28 no 75.0 76.4 0.483 0.632 0.149 16 3 no 0.816 0 5
1 60 CYS QB 131 no 85.0 1.8 0.003 0.156 0.153 5 3 no 0.354 0 0
1 61 ARG QB 124 no 100.0 99.6 0.078 0.078 0.000 5 0 no 0.677 0 2
1 61 ARG QD 136 no 60.0 47.8 0.300 0.628 0.328 4 0 yes 1.063 11 12
1 62 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 ILE QG 81 no 10.0 53.2 0.060 0.114 0.053 10 4 no 0.000 0 0
1 64 LEU QB 13 no 85.0 43.5 1.038 2.388 1.349 21 13 yes 1.492 12 19
1 64 LEU QD 9 yes 100.0 99.8 0.776 0.777 0.001 23 10 no 0.078 0 0
1 65 ASP QB 92 no 25.0 99.7 0.132 0.132 0.000 9 2 no 0.047 0 0
1 66 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.011 0 0
1 66 LEU QD 10 yes 95.0 96.9 2.515 2.597 0.081 22 6 yes 1.151 1 1
1 67 ASN QB 80 no 70.0 49.1 0.001 0.002 0.001 10 4 no 0.070 0 0
1 67 ASN QD 73 no 100.0 99.7 0.696 0.699 0.002 11 4 no 0.064 0 0
1 69 TYR QB 8 yes 100.0 97.9 1.110 1.134 0.024 24 8 no 0.147 0 0
1 70 ASN QB 14 yes 100.0 99.7 1.022 1.025 0.003 20 14 no 0.070 0 0
1 70 ASN QD 24 yes 100.0 99.9 0.271 0.271 0.000 17 9 no 0.036 0 0
1 71 VAL QG 3 yes 90.0 80.4 3.697 4.599 0.902 39 12 yes 2.673 6 11
1 72 VAL QG 12 yes 100.0 82.7 4.913 5.944 1.031 21 9 no 0.074 0 0
1 73 LYS QB 106 yes 100.0 99.8 0.436 0.437 0.001 7 0 no 0.062 0 0
1 73 LYS QD 145 yes 95.0 71.8 0.173 0.242 0.068 3 1 no 0.000 0 0
1 75 PRO QB 123 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.046 0 0
1 75 PRO QD 55 no 40.0 84.8 0.156 0.184 0.028 13 4 no 0.302 0 0
1 75 PRO QG 115 no 65.0 52.9 0.121 0.229 0.108 6 0 yes 0.579 0 12
1 76 GLN QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 GLN QG 114 no 60.0 78.5 0.029 0.037 0.008 6 0 no 0.255 0 0
1 77 GLY QA 36 no 100.0 93.4 0.002 0.002 0.000 15 4 no 0.196 0 0
1 78 LYS QB 23 no 95.0 96.1 0.818 0.851 0.033 17 9 no 0.478 0 0
1 78 LYS QE 75 no 80.0 35.1 0.016 0.045 0.029 11 9 no 0.478 0 0
1 78 LYS QG 57 no 100.0 62.5 0.047 0.076 0.028 13 5 no 0.520 0 1
1 79 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.059 0 0
1 80 GLN QB 113 no 55.0 91.1 0.026 0.028 0.003 6 0 no 0.076 0 0
1 81 LYS QB 22 yes 100.0 99.1 0.856 0.864 0.008 17 6 no 0.160 0 0
1 81 LYS QD 63 no 75.0 96.2 0.670 0.696 0.027 12 4 no 0.365 0 0
1 81 LYS QE 64 no 95.0 91.8 2.010 2.189 0.180 12 5 yes 1.751 1 2
1 81 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 82 SER QB 141 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 PHE QB 30 no 100.0 0.0 0.000 0.089 0.089 16 8 no 0.472 0 0
1 84 VAL QG 1 yes 100.0 99.8 12.984 13.009 0.024 51 25 no 0.377 0 0
1 85 PHE QB 18 no 100.0 78.7 1.140 1.449 0.309 18 5 no 0.207 0 0
1 86 ILE QG 38 yes 100.0 99.9 1.240 1.241 0.001 15 5 no 0.071 0 0
1 87 LEU QB 16 no 100.0 100.0 3.325 3.326 0.001 19 9 no 0.067 0 0
1 87 LEU QD 2 no 95.0 94.5 5.739 6.074 0.335 41 16 yes 1.961 2 5
1 88 GLU QB 86 yes 100.0 99.0 0.567 0.573 0.006 10 6 no 0.074 0 0
1 88 GLU QG 29 yes 100.0 99.8 1.323 1.326 0.003 16 4 no 0.083 0 0
1 89 PRO QB 102 no 10.0 75.3 0.002 0.003 0.001 8 2 no 0.033 0 0
1 90 LYS QB 50 no 50.0 71.4 0.076 0.106 0.030 14 8 no 0.835 0 3
1 90 LYS QD 71 no 100.0 100.0 0.716 0.716 0.000 11 3 no 0.019 0 0
1 90 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.036 0 0
1 90 LYS QG 15 no 100.0 97.8 0.014 0.014 0.000 19 8 no 0.419 0 0
1 91 GLN QB 129 no 100.0 87.9 0.015 0.017 0.002 5 2 no 0.469 0 0
1 91 GLN QE 146 no 85.0 86.0 0.002 0.002 0.000 3 3 no 0.102 0 0
1 91 GLN QG 91 no 70.0 44.5 0.369 0.830 0.461 9 1 yes 1.554 4 5
1 93 GLY QA 98 yes 95.0 96.3 0.115 0.120 0.004 8 0 no 0.238 0 0
1 94 ASP QB 33 no 0.0 0.0 0.000 0.454 0.454 16 10 no 0.448 0 0
1 95 PRO QB 111 yes 100.0 99.7 0.411 0.412 0.001 7 6 no 0.076 0 0
1 95 PRO QD 68 no 40.0 64.1 0.001 0.002 0.001 12 8 no 0.076 0 0
1 95 PRO QG 105 yes 100.0 94.6 0.628 0.664 0.036 8 6 no 0.448 0 0
1 96 PRO QB 62 no 100.0 99.7 0.074 0.075 0.000 12 4 no 0.525 0 1
1 96 PRO QD 95 no 45.0 30.5 0.000 0.000 0.000 9 6 no 0.044 0 0
1 96 PRO QG 150 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 97 VAL QG 7 no 100.0 97.3 11.054 11.361 0.307 26 11 no 0.099 0 0
1 98 GLU QB 42 no 100.0 100.0 0.575 0.575 0.000 15 9 no 0.000 0 0
1 98 GLU QG 40 no 100.0 99.1 0.813 0.820 0.007 15 7 no 0.101 0 0
1 99 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 102 ASP QB 104 no 80.0 88.9 0.114 0.128 0.014 8 4 no 0.251 0 0
1 103 ARG QB 47 no 50.0 25.1 0.124 0.495 0.371 14 4 yes 1.080 2 13
1 103 ARG QG 85 no 70.0 42.1 0.008 0.020 0.012 10 6 no 0.368 0 0
1 104 VAL QG 41 no 60.0 8.5 0.040 0.476 0.436 15 8 no 0.865 0 11
1 105 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 GLU QG 110 yes 80.0 83.6 0.144 0.173 0.028 7 3 no 0.382 0 0
1 106 GLU QB 43 no 100.0 100.0 1.958 1.958 0.000 14 0 no 0.010 0 0
1 106 GLU QG 54 no 95.0 76.7 1.119 1.458 0.339 13 4 no 0.089 0 0
1 107 LEU QB 19 no 100.0 0.0 0.000 0.089 0.089 18 10 no 0.472 0 0
1 107 LEU QD 4 yes 95.0 92.4 6.431 6.958 0.527 39 16 yes 1.516 2 7
1 108 PHE QB 35 yes 100.0 71.2 2.315 3.254 0.939 15 4 no 0.571 0 2
1 109 GLU QB 72 no 100.0 82.7 0.089 0.107 0.019 11 4 no 0.571 0 3
1 109 GLU QG 101 yes 100.0 99.5 0.566 0.569 0.003 8 2 no 0.086 0 0
1 110 TRP QB 27 no 100.0 99.9 1.066 1.067 0.001 16 2 no 0.071 0 0
1 111 PHE QB 46 no 95.0 91.7 0.539 0.588 0.049 14 4 no 0.182 0 0
1 112 GLN QB 94 yes 100.0 97.1 1.343 1.383 0.040 9 4 no 0.359 0 0
1 112 GLN QE 130 no 55.0 86.8 0.061 0.070 0.009 5 3 no 0.618 0 1
1 113 SER QB 65 no 90.0 77.6 0.006 0.008 0.002 12 6 no 0.363 0 0
1 114 ILE QG 100 no 100.0 42.0 0.034 0.081 0.047 8 1 no 0.081 0 0
1 115 ARG QB 21 no 85.0 75.4 1.327 1.759 0.432 17 6 yes 1.581 3 6
1 115 ARG QD 51 no 100.0 88.1 0.047 0.054 0.006 14 10 no 0.968 0 1
1 116 GLU QB 112 no 100.0 99.0 2.152 2.173 0.021 6 0 no 0.189 0 0
1 116 GLU QG 90 no 65.0 29.7 0.060 0.203 0.143 9 1 no 0.618 0 7
1 117 ILE QG 97 no 65.0 21.6 0.073 0.337 0.264 8 0 yes 1.046 2 7
1 119 TRP QB 17 yes 100.0 90.9 0.739 0.813 0.074 18 3 no 0.968 0 1
1 120 LYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 121 ILE QG 132 no 85.0 76.9 0.009 0.012 0.003 4 0 no 0.363 0 0
1 122 ASP QB 148 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.038 0 0
1 124 LYS QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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