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 |
|
|
601657 |
2n1l   |
25565 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1l
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 55
_Stereo_assign_list.Swap_percentage 38.2
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 136.475
_Stereo_assign_list.Total_e_high_states 912.388
_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 2 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 3 VAL QG 119 yes 100.0 99.5 3.787 3.806 0.018 5 0 no 0.135 0 0
1 4 PHE QB 77 no 100.0 100.0 0.137 0.137 0.000 12 0 no 0.000 0 0
1 5 GLU QB 50 yes 100.0 96.5 2.110 2.187 0.077 17 5 no 0.277 0 0
1 5 GLU QG 65 no 100.0 97.6 6.472 6.631 0.159 14 3 no 0.277 0 0
1 6 PHE QB 46 yes 100.0 80.2 0.204 0.255 0.050 18 2 no 0.225 0 0
1 7 GLU QB 138 no 100.0 99.9 0.979 0.980 0.001 3 0 no 0.020 0 0
1 8 PHE QB 85 no 100.0 100.0 0.040 0.040 0.000 11 2 no 0.000 0 0
1 9 SER QB 111 no 100.0 100.0 0.072 0.072 0.000 6 0 no 0.000 0 0
1 10 GLU QB 45 no 100.0 78.3 0.304 0.389 0.084 18 2 no 0.270 0 0
1 10 GLU QG 143 yes 100.0 15.6 12.198 78.001 65.803 2 1 yes 8.112 1 1
1 12 PRO QB 63 yes 100.0 92.8 0.207 0.223 0.016 15 4 no 0.079 0 0
1 12 PRO QD 93 no 100.0 99.9 2.506 2.508 0.002 10 4 no 0.032 0 0
1 12 PRO QG 92 yes 100.0 99.9 8.502 8.508 0.006 10 4 no 0.061 0 0
1 13 LEU QB 71 no 100.0 99.5 0.971 0.976 0.005 13 4 no 0.047 0 0
1 13 LEU QD 99 no 100.0 99.3 1.673 1.686 0.013 9 4 no 0.098 0 0
1 14 LEU QB 113 no 100.0 100.0 0.010 0.010 0.000 6 1 no 0.000 0 0
1 14 LEU QD 100 no 100.0 99.3 3.439 3.464 0.025 9 6 no 0.098 0 0
1 15 PRO QB 62 no 100.0 16.1 0.306 1.905 1.599 15 3 yes 0.723 0 3
1 15 PRO QD 82 no 100.0 3.4 0.052 1.542 1.490 12 6 no 0.327 0 0
1 16 SER QB 24 yes 100.0 100.0 0.214 0.214 0.000 30 12 no 0.000 0 0
1 17 TYR QB 103 no 100.0 85.1 0.017 0.020 0.003 7 1 no 0.141 0 0
1 18 ASN QB 40 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 19 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.000 0 0
1 20 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLN QE 48 no 100.0 88.6 0.040 0.045 0.005 18 6 no 0.175 0 0
1 21 VAL QG 21 no 100.0 99.8 5.145 5.157 0.012 30 4 no 0.256 0 0
1 22 SER QB 38 yes 100.0 100.0 0.185 0.185 0.000 20 0 no 0.000 0 0
1 23 VAL QG 89 no 100.0 100.0 11.778 11.778 0.000 10 0 no 0.000 0 0
1 25 GLN QB 53 yes 100.0 58.2 3.282 5.641 2.359 16 3 no 0.229 0 0
1 26 GLY QA 70 yes 100.0 100.0 9.909 9.911 0.002 13 3 no 0.027 0 0
1 27 PRO QB 124 no 100.0 1.7 0.001 0.036 0.035 4 0 no 0.187 0 0
1 28 ARG QB 79 yes 100.0 89.1 0.214 0.241 0.026 12 3 no 0.099 0 0
1 28 ARG QD 123 yes 100.0 99.8 3.376 3.382 0.007 5 2 no 0.053 0 0
1 28 ARG QG 51 yes 100.0 95.8 4.770 4.981 0.211 17 10 no 0.256 0 0
1 29 ASN QB 25 no 100.0 100.0 1.827 1.827 0.000 30 18 no 0.000 0 0
1 29 ASN QD 35 no 100.0 43.7 7.295 16.685 9.390 24 12 yes 3.060 1 1
1 30 TRP QB 8 yes 100.0 99.9 0.427 0.428 0.001 48 24 no 0.025 0 0
1 31 LEU QB 81 yes 100.0 100.0 1.289 1.289 0.000 12 6 no 0.000 0 0
1 31 LEU QD 4 no 100.0 83.5 42.485 50.895 8.409 65 38 yes 0.864 0 1
1 32 LEU QB 20 no 100.0 99.8 3.889 3.896 0.006 31 10 no 0.073 0 0
1 32 LEU QD 33 no 100.0 99.8 4.939 4.947 0.008 25 12 no 0.071 0 0
1 33 LEU QB 32 yes 100.0 99.7 4.452 4.467 0.015 26 15 no 0.110 0 0
1 33 LEU QD 5 no 100.0 94.8 17.705 18.683 0.978 62 26 no 0.033 0 0
1 35 ASP QB 37 no 100.0 100.0 6.900 6.901 0.000 21 6 no 0.000 0 0
1 36 VAL QG 13 no 100.0 97.7 33.860 34.649 0.789 44 16 yes 0.759 0 1
1 37 LEU QB 27 no 100.0 98.8 11.392 11.527 0.135 28 15 no 0.184 0 0
1 37 LEU QD 19 no 100.0 99.6 22.697 22.791 0.094 32 13 no 0.184 0 0
1 38 LYS QB 137 yes 100.0 100.0 2.328 2.328 0.000 3 0 no 0.000 0 0
1 39 LYS QB 109 no 100.0 99.1 1.876 1.893 0.018 6 0 no 0.116 0 0
1 39 LYS QE 144 no 100.0 99.9 2.265 2.268 0.002 1 0 no 0.048 0 0
1 40 LEU QB 108 no 100.0 100.0 0.133 0.133 0.000 6 0 no 0.000 0 0
1 40 LEU QD 91 yes 100.0 99.7 11.517 11.553 0.036 10 3 no 0.153 0 0
1 41 LYS QB 59 yes 100.0 100.0 0.160 0.160 0.000 15 0 no 0.000 0 0
1 42 MET QB 52 no 100.0 95.6 0.002 0.002 0.000 16 0 no 0.043 0 0
1 43 SER QB 88 no 100.0 100.0 0.013 0.013 0.000 10 0 no 0.072 0 0
1 45 ARG QB 56 no 100.0 77.3 2.367 3.062 0.695 16 4 no 0.092 0 0
1 45 ARG QD 117 yes 100.0 99.8 0.674 0.675 0.001 6 3 no 0.033 0 0
1 46 ILE QG 43 no 100.0 95.0 0.030 0.032 0.002 18 0 no 0.142 0 0
1 47 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 48 ARG QB 41 no 100.0 99.8 0.198 0.199 0.000 19 4 no 0.017 0 0
1 49 SER QB 84 yes 100.0 99.6 0.878 0.882 0.004 11 0 no 0.047 0 0
1 50 ASN QB 31 no 100.0 99.6 0.706 0.708 0.002 26 7 no 0.050 0 0
1 50 ASN QD 80 no 100.0 100.0 2.513 2.513 0.000 12 6 no 0.000 0 0
1 51 PHE QB 39 no 100.0 0.0 0.000 0.000 0.000 19 1 no 0.000 0 0
1 52 PRO QB 94 yes 100.0 99.7 0.132 0.133 0.000 9 0 no 0.016 0 0
1 52 PRO QD 76 no 100.0 100.0 0.040 0.040 0.000 12 0 no 0.122 0 0
1 52 PRO QG 136 yes 100.0 100.0 0.377 0.377 0.000 3 0 no 0.000 0 0
1 53 ASN QB 23 yes 100.0 100.0 0.225 0.225 0.000 30 12 no 0.000 0 0
1 53 ASN QD 57 yes 100.0 98.7 2.951 2.990 0.040 16 12 no 0.199 0 0
1 54 VAL QG 28 no 100.0 100.0 30.366 30.366 0.000 27 0 no 0.000 0 0
1 55 GLU QB 107 yes 100.0 100.0 1.450 1.450 0.000 6 0 no 0.000 0 0
1 55 GLU QG 55 yes 100.0 94.2 2.897 3.076 0.179 16 4 no 0.200 0 0
1 56 ILE QG 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 57 VAL QG 17 no 100.0 100.0 37.055 37.055 0.000 34 11 no 0.008 0 0
1 59 ILE QG 29 yes 100.0 100.0 5.191 5.192 0.000 26 3 no 0.017 0 0
1 61 GLU QB 54 yes 100.0 35.7 0.388 1.087 0.699 16 4 no 0.427 0 0
1 61 GLU QG 36 yes 100.0 99.2 4.706 4.743 0.037 22 2 no 0.099 0 0
1 63 GLU QB 16 no 100.0 94.2 0.035 0.037 0.002 36 9 no 0.028 0 0
1 63 GLU QG 98 no 100.0 100.0 0.631 0.631 0.000 9 3 no 0.000 0 0
1 64 PHE QB 26 yes 100.0 86.5 0.123 0.143 0.019 28 13 no 0.091 0 0
1 65 TYR QB 90 no 100.0 100.0 1.883 1.883 0.000 10 1 no 0.000 0 0
1 66 ARG QD 83 no 100.0 99.6 0.348 0.350 0.001 12 9 no 0.027 0 0
1 66 ARG QG 64 no 100.0 98.0 0.406 0.414 0.008 15 9 no 0.082 0 0
1 67 GLN QB 22 yes 100.0 84.3 0.182 0.216 0.034 30 6 no 0.144 0 0
1 67 GLN QG 134 no 100.0 100.0 0.094 0.094 0.000 3 0 no 0.000 0 0
1 68 VAL QG 10 no 100.0 99.9 35.748 35.772 0.024 46 1 no 0.141 0 0
1 69 SER QB 133 no 100.0 100.0 0.059 0.059 0.000 3 0 no 0.000 0 0
1 71 SER QB 106 no 100.0 100.0 0.398 0.398 0.000 6 0 no 0.000 0 0
1 72 LEU QB 75 no 100.0 99.9 6.930 6.934 0.004 12 0 no 0.062 0 0
1 72 LEU QD 120 yes 100.0 98.6 1.476 1.496 0.021 5 1 no 0.139 0 0
1 73 LEU QB 58 no 100.0 100.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 78 LYS QB 61 no 100.0 100.0 0.014 0.014 0.000 15 3 no 0.090 0 0
1 78 LYS QD 132 no 100.0 99.9 9.463 9.468 0.006 3 0 no 0.077 0 0
1 78 LYS QE 142 yes 100.0 100.0 0.189 0.189 0.000 3 3 no 0.000 0 0
1 78 LYS QG 125 yes 100.0 96.1 4.660 4.849 0.189 4 3 no 0.000 0 0
1 79 ASP QB 34 yes 100.0 99.7 3.015 3.024 0.009 24 7 no 0.072 0 0
1 80 LEU QB 42 yes 100.0 99.9 6.378 6.386 0.008 19 6 no 0.059 0 0
1 80 LEU QD 18 no 100.0 79.1 55.875 70.658 14.782 33 12 no 0.021 0 0
1 81 GLU QB 105 yes 100.0 99.0 1.598 1.615 0.017 6 0 no 0.113 0 0
1 81 GLU QG 101 no 100.0 99.3 0.153 0.154 0.001 8 0 no 0.024 0 0
1 83 PHE QB 69 no 100.0 100.0 0.078 0.078 0.000 13 1 no 0.205 0 0
1 83 PHE QD 116 yes 100.0 100.0 12.371 12.371 0.000 6 3 no 0.000 0 0
1 83 PHE QE 131 yes 100.0 100.0 19.969 19.969 0.000 3 0 no 0.021 0 0
1 84 ASN QB 87 yes 100.0 100.0 6.498 6.498 0.000 11 3 no 0.000 0 0
1 85 PRO QB 78 no 100.0 68.0 0.821 1.207 0.386 12 3 no 0.365 0 0
1 85 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 PRO QG 141 no 100.0 100.0 0.273 0.273 0.000 3 3 no 0.000 0 0
1 86 GLU QB 74 yes 100.0 87.0 0.383 0.440 0.057 12 0 no 0.200 0 0
1 86 GLU QG 73 yes 100.0 47.4 0.856 1.805 0.950 12 0 yes 0.691 0 2
1 88 LYS QB 97 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.023 0 0
1 88 LYS QG 129 yes 100.0 100.0 1.798 1.798 0.000 3 0 no 0.000 0 0
1 89 GLU QB 67 no 100.0 12.7 0.083 0.649 0.567 13 0 no 0.420 0 0
1 90 LEU QB 14 yes 100.0 100.0 18.550 18.554 0.003 43 12 no 0.058 0 0
1 90 LEU QD 7 no 100.0 98.8 61.281 62.034 0.753 51 12 no 0.108 0 0
1 91 LEU QB 9 no 100.0 99.9 0.929 0.930 0.001 47 17 no 0.022 0 0
1 91 LEU QD 3 no 100.0 90.5 13.254 14.647 1.393 72 24 yes 0.711 0 1
1 92 ASP QB 6 no 100.0 97.8 4.146 4.238 0.092 56 23 no 0.153 0 0
1 93 LEU QB 2 yes 100.0 100.0 7.029 7.029 0.000 75 38 no 0.025 0 0
1 93 LEU QD 1 no 100.0 99.2 60.637 61.101 0.465 118 55 no 0.091 0 0
1 94 VAL QG 11 no 100.0 75.1 9.419 12.542 3.123 46 13 no 0.102 0 0
1 95 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 13 1 no 0.000 0 0
1 96 PHE QB 12 yes 100.0 87.7 0.508 0.579 0.071 44 9 no 0.156 0 0
1 96 PHE QD 115 no 100.0 99.9 9.500 9.511 0.011 6 3 no 0.088 0 0
1 99 GLU QB 60 yes 100.0 99.5 10.187 10.243 0.056 15 3 no 0.124 0 0
1 99 GLU QG 114 yes 100.0 100.0 0.772 0.772 0.000 6 3 no 0.000 0 0
1 100 ILE QG 15 yes 100.0 9.5 1.069 11.305 10.236 39 6 no 0.124 0 0
1 101 GLN QB 66 yes 100.0 100.0 1.129 1.129 0.000 13 0 no 0.000 0 0
1 103 LEU QB 96 yes 100.0 100.0 0.436 0.436 0.000 9 3 no 0.000 0 0
1 103 LEU QD 30 no 100.0 96.7 13.133 13.576 0.442 26 6 no 0.101 0 0
1 104 LEU QB 72 no 100.0 100.0 0.383 0.383 0.000 12 0 no 0.000 0 0
1 104 LEU QD 86 no 100.0 99.8 18.645 18.678 0.033 11 3 no 0.098 0 0
1 105 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 106 SER QB 118 no 100.0 100.0 0.143 0.143 0.000 5 0 no 0.000 0 0
1 108 VAL QG 49 yes 100.0 98.1 1.251 1.276 0.025 17 2 no 0.132 0 0
1 109 GLU QB 112 no 100.0 69.8 0.168 0.241 0.073 6 1 no 0.270 0 0
1 109 GLU QG 122 no 100.0 97.3 1.465 1.506 0.041 5 2 no 0.165 0 0
1 110 TRP QB 127 no 100.0 100.0 0.768 0.768 0.000 3 0 no 0.000 0 0
1 111 LEU QB 140 no 100.0 100.0 0.070 0.070 0.000 3 3 no 0.000 0 0
1 111 LEU QD 104 no 100.0 42.3 3.743 8.857 5.115 7 6 no 0.171 0 0
1 113 PRO QB 95 no 100.0 33.7 1.966 5.839 3.873 9 3 no 0.082 0 0
1 113 PRO QD 126 yes 100.0 99.2 5.019 5.057 0.038 4 4 no 0.171 0 0
1 114 SER QB 121 yes 100.0 100.0 4.025 4.025 0.000 5 2 no 0.000 0 0
1 115 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
stop_
save_
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