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 |
|
|
385622 |
1l1m   |
5345 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1l1m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.1
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 23.252
_Stereo_assign_list.Total_e_high_states 264.333
_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 1 DG Q2' 70 no 100.0 0.0 0.000 0.105 0.105 5 0 no 0.397 0 0
1 1 DG Q5' 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 DA Q2' 82 no 100.0 97.2 0.745 0.767 0.021 4 0 no 0.216 0 0
1 2 DA Q5' 145 no 100.0 100.0 0.056 0.056 0.000 1 0 no 0.368 0 0
1 3 DA Q2' 22 no 100.0 94.2 1.439 1.528 0.089 11 0 no 0.352 0 0
1 3 DA Q5' 144 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.223 0 0
1 4 DT Q2' 57 no 100.0 0.0 0.000 0.172 0.172 6 0 no 0.726 0 4
1 4 DT Q5' 143 no 85.0 81.5 0.001 0.002 0.000 1 0 no 0.101 0 0
1 5 DT Q2' 81 no 100.0 98.9 1.613 1.631 0.018 4 0 no 0.288 0 0
1 5 DT Q5' 142 no 75.0 75.0 0.001 0.001 0.000 1 0 no 0.127 0 0
1 6 DG Q2' 33 no 100.0 89.5 0.991 1.108 0.117 8 0 no 0.442 0 0
1 6 DG Q5' 141 no 75.0 93.9 0.002 0.002 0.000 1 0 no 0.104 0 0
1 7 DT Q2' 56 no 100.0 100.0 0.461 0.461 0.000 6 0 no 0.000 0 0
1 7 DT Q5' 140 no 100.0 100.0 0.009 0.009 0.000 1 0 no 0.189 0 0
1 8 DG Q2' 80 no 100.0 98.9 1.069 1.081 0.012 4 0 no 0.190 0 0
1 8 DG Q5' 139 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.217 0 0
1 9 DA Q2' 69 no 100.0 69.9 0.073 0.104 0.031 5 0 no 0.251 0 0
1 9 DA Q5' 138 no 95.0 99.0 0.002 0.002 0.000 1 0 no 0.125 0 0
1 10 DG Q2' 98 yes 100.0 100.0 0.439 0.439 0.000 2 0 no 0.000 0 0
1 10 DG Q5' 137 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.089 0 0
1 11 DC Q2' 44 no 100.0 89.3 0.468 0.524 0.056 7 2 no 0.240 0 0
1 12 DG Q2' 68 no 100.0 95.8 1.143 1.194 0.050 5 0 no 0.228 0 0
1 13 DG Q2' 16 no 100.0 93.2 1.081 1.160 0.079 13 3 no 0.225 0 0
1 13 DG Q5' 136 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 14 DA Q2' 17 no 100.0 88.9 1.433 1.612 0.179 12 1 no 0.728 0 6
1 14 DA Q5' 55 yes 100.0 65.5 0.140 0.213 0.074 6 0 no 0.418 0 0
1 15 DT Q2' 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.137 0 0
1 15 DT Q5' 135 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.236 0 0
1 16 DA Q2' 67 no 100.0 79.1 0.055 0.069 0.014 5 0 no 0.249 0 0
1 16 DA Q5' 134 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 DA Q2' 43 no 100.0 38.9 0.055 0.141 0.086 7 0 no 0.335 0 0
1 17 DA Q5' 133 no 95.0 100.0 0.009 0.009 0.000 1 0 no 0.205 0 0
1 18 DC Q2' 42 no 100.0 0.0 0.000 0.058 0.058 7 0 no 0.237 0 0
1 18 DC Q5' 132 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.204 0 0
1 19 DA Q2' 66 no 100.0 87.5 0.056 0.064 0.008 5 0 no 0.161 0 0
1 19 DA Q5' 131 yes 100.0 100.0 0.148 0.148 0.000 1 0 no 0.000 0 0
1 20 DA Q2' 65 no 100.0 45.1 0.055 0.122 0.067 5 0 no 0.320 0 0
1 20 DA Q5' 130 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.203 0 0
1 21 DT Q2' 53 no 100.0 0.0 0.000 0.066 0.066 6 0 no 0.377 0 0
1 21 DT Q5' 129 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.217 0 0
1 22 DT Q2' 52 no 100.0 0.0 0.000 0.059 0.059 6 0 no 0.350 0 0
1 22 DT Q5' 128 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.230 0 0
1 23 DT Q2' 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 23 DT Q5' 127 no 100.0 100.0 0.010 0.010 0.000 1 0 no 0.145 0 0
2 1 DA Q2' 64 no 100.0 0.0 0.000 0.104 0.104 5 0 no 0.312 0 0
2 1 DA Q5' 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DA Q2' 78 no 100.0 97.1 0.751 0.774 0.023 4 0 no 0.228 0 0
2 2 DA Q5' 126 no 100.0 100.0 0.059 0.059 0.000 1 0 no 0.320 0 0
2 3 DA Q2' 21 no 100.0 96.0 1.078 1.123 0.045 11 0 no 0.397 0 0
2 3 DA Q5' 125 no 100.0 100.0 0.020 0.020 0.000 1 0 no 0.240 0 0
2 4 DT Q2' 51 no 100.0 0.0 0.000 0.658 0.658 6 0 yes 1.124 5 16
2 4 DT Q5' 124 no 70.0 91.2 0.003 0.003 0.000 1 0 no 0.135 0 0
2 5 DT Q2' 63 no 100.0 99.0 0.914 0.923 0.009 5 0 no 0.168 0 0
2 5 DT Q5' 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 6 DG Q2' 28 no 100.0 94.1 1.339 1.423 0.084 9 0 no 0.447 0 0
2 6 DG Q5' 122 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.263 0 0
2 7 DT Q2' 41 no 100.0 95.1 1.054 1.108 0.054 7 0 no 0.404 0 0
2 7 DT Q5' 121 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.213 0 0
2 8 DT Q2' 50 no 100.0 99.8 0.337 0.338 0.001 6 0 no 0.058 0 0
2 8 DT Q5' 120 no 100.0 100.0 0.064 0.064 0.000 1 0 no 0.378 0 0
2 9 DA Q2' 40 no 90.0 9.0 0.011 0.122 0.111 7 0 no 0.460 0 0
2 9 DA Q5' 119 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.148 0 0
2 10 DT Q2' 39 no 100.0 95.9 0.810 0.845 0.035 7 0 no 0.350 0 0
2 10 DT Q5' 118 no 90.0 97.7 0.006 0.006 0.000 1 0 no 0.141 0 0
2 11 DC Q2' 32 no 100.0 0.0 0.000 0.054 0.054 8 0 no 0.237 0 0
2 11 DC Q5' 117 no 100.0 100.0 0.018 0.018 0.000 1 0 no 0.274 0 0
2 12 DC Q2' 29 no 100.0 97.7 2.976 3.045 0.069 9 2 no 0.241 0 0
2 12 DC Q5' 116 no 100.0 100.0 0.052 0.052 0.000 1 0 no 0.418 0 0
2 13 DG Q2' 23 no 100.0 33.3 7.618 22.878 15.260 11 4 no 0.237 0 0
2 13 DG Q5' 101 no 100.0 100.0 0.028 0.028 0.000 2 1 no 0.211 0 0
2 14 DC Q2' 26 no 100.0 77.9 1.093 1.403 0.310 10 1 no 0.545 0 2
2 14 DC Q5' 77 no 100.0 94.5 2.026 2.144 0.118 4 0 no 0.361 0 0
2 15 DT Q2' 31 no 100.0 95.0 1.612 1.698 0.085 8 0 no 0.385 0 0
2 15 DT Q5' 115 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.070 0 0
2 16 DC Q2' 38 no 100.0 0.0 0.000 0.055 0.055 7 0 no 0.234 0 0
2 16 DC Q5' 114 no 100.0 100.0 0.017 0.017 0.000 1 0 no 0.203 0 0
2 17 DA Q2' 37 no 100.0 48.6 0.055 0.113 0.058 7 0 no 0.262 0 0
2 17 DA Q5' 113 no 100.0 100.0 0.011 0.011 0.000 1 0 no 0.190 0 0
2 18 DC Q2' 36 no 100.0 0.0 0.000 0.055 0.055 7 0 no 0.236 0 0
2 18 DC Q5' 112 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.217 0 0
2 19 DA Q2' 62 no 100.0 75.6 0.055 0.073 0.018 5 0 no 0.197 0 0
2 19 DA Q5' 111 no 100.0 100.0 0.037 0.037 0.000 1 0 no 0.321 0 0
2 20 DA Q2' 61 no 100.0 38.5 0.055 0.142 0.087 5 0 no 0.312 0 0
2 20 DA Q5' 110 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.233 0 0
2 21 DT Q2' 49 no 100.0 0.0 0.000 0.079 0.079 6 0 no 0.364 0 0
2 21 DT Q5' 109 no 100.0 100.0 0.005 0.005 0.000 1 0 no 0.133 0 0
2 22 DT Q2' 35 no 75.0 41.3 0.017 0.040 0.024 7 0 no 0.267 0 0
2 22 DT Q5' 108 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.200 0 0
2 23 DC Q2' 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
2 23 DC Q5' 107 no 100.0 100.0 0.024 0.024 0.000 1 0 no 0.260 0 0
3 4 VAL QG 10 no 100.0 99.6 8.469 8.503 0.034 20 2 no 0.347 0 0
3 6 LEU QD 13 no 100.0 99.2 3.428 3.456 0.028 16 3 no 0.178 0 0
3 7 TYR QD 148 yes 100.0 100.0 8.085 8.085 0.000 1 1 no 0.000 0 0
3 7 TYR QE 100 yes 100.0 100.0 19.384 19.384 0.000 2 1 no 0.000 0 0
3 9 VAL QG 6 no 100.0 97.6 17.172 17.595 0.423 23 0 no 0.385 0 0
3 12 TYR QB 59 no 75.0 45.5 0.025 0.054 0.029 6 4 no 0.316 0 0
3 15 VAL QG 11 no 100.0 97.0 5.337 5.503 0.167 18 0 no 0.385 0 0
3 18 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 18 GLN QG 87 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
3 20 VAL QG 20 no 100.0 98.4 3.997 4.062 0.065 11 0 no 0.347 0 0
3 23 VAL QG 19 no 100.0 97.5 4.436 4.548 0.112 11 0 no 0.411 0 0
3 24 VAL QG 14 no 100.0 97.1 1.921 1.979 0.058 14 0 no 0.222 0 0
3 25 ASN QB 73 no 100.0 99.9 1.052 1.052 0.001 5 4 no 0.086 0 0
3 25 ASN QD 58 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.131 0 0
3 30 VAL QG 30 no 100.0 98.3 8.114 8.258 0.144 8 0 no 0.462 0 0
3 37 LYS QD 106 no 5.0 81.1 0.083 0.102 0.019 1 0 no 0.575 0 1
3 38 VAL QG 25 no 100.0 99.7 13.713 13.759 0.046 10 0 no 0.301 0 0
3 45 LEU QD 5 no 100.0 97.0 11.321 11.673 0.351 25 4 no 0.523 0 1
3 47 TYR QB 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
3 50 ASN QB 48 no 95.0 0.0 0.000 0.050 0.050 6 0 no 0.287 0 0
3 50 ASN QD 83 no 100.0 74.6 0.467 0.626 0.159 4 4 no 0.399 0 0
3 52 CYS QB 47 no 100.0 95.1 0.263 0.276 0.014 6 0 no 0.341 0 0
3 54 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
3 54 GLN QG 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
3 56 LEU QB 95 no 100.0 94.3 2.381 2.525 0.144 2 0 yes 1.546 1 1
3 56 LEU QD 2 no 100.0 98.5 16.469 16.714 0.244 27 9 no 0.643 0 2
3 58 GLY QA 75 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.160 0 0
4 4 VAL QG 8 no 100.0 98.7 7.124 7.215 0.091 22 9 no 0.472 0 0
4 6 LEU QD 7 no 100.0 98.8 19.733 19.977 0.244 23 8 no 0.432 0 0
4 8 ASP QB 102 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.102 0 0
4 9 VAL QG 3 no 100.0 97.2 5.958 6.130 0.171 26 4 no 0.510 0 1
4 12 TYR QB 72 no 100.0 98.3 0.033 0.034 0.001 5 3 no 0.244 0 0
4 15 VAL QG 9 no 100.0 94.7 1.651 1.744 0.092 21 0 no 0.370 0 0
4 18 GLN QE 86 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
4 18 GLN QG 85 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
4 20 VAL QG 24 no 100.0 88.7 1.492 1.683 0.190 10 0 no 0.520 0 1
4 23 VAL QG 18 no 100.0 97.2 0.970 0.998 0.028 11 0 no 0.182 0 0
4 24 VAL QG 12 no 100.0 96.6 4.487 4.645 0.158 17 4 no 0.574 0 1
4 25 ASN QB 71 no 50.0 49.7 0.101 0.203 0.102 5 2 no 0.520 0 2
4 25 ASN QD 45 no 50.0 99.7 0.409 0.411 0.001 7 4 no 0.141 0 0
4 29 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 30 VAL QG 27 no 100.0 97.1 1.836 1.891 0.055 9 0 no 0.688 0 2
4 31 SER QB 93 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.132 0 0
4 37 LYS QB 92 yes 100.0 59.6 0.221 0.371 0.150 2 0 yes 1.011 1 5
4 37 LYS QD 104 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.005 0 0
4 38 VAL QG 15 no 100.0 99.6 10.134 10.179 0.044 13 0 no 0.271 0 0
4 45 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
4 45 LEU QD 4 no 70.0 50.5 0.284 0.562 0.278 26 6 no 0.472 0 0
4 46 ASN QD 91 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.179 0 0
4 47 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
4 50 ASN QB 34 no 100.0 0.0 0.000 0.028 0.028 7 0 no 0.209 0 0
4 50 ASN QD 84 no 90.0 92.8 0.958 1.032 0.074 3 3 no 0.615 0 1
4 52 CYS QB 60 no 100.0 84.3 0.380 0.450 0.071 5 0 no 0.383 0 0
4 54 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
4 54 GLN QG 89 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.188 0 0
4 56 LEU QB 46 no 10.0 37.8 0.000 0.000 0.000 6 0 no 0.026 0 0
4 56 LEU QD 1 no 100.0 97.7 25.305 25.909 0.604 35 11 no 0.694 0 2
4 58 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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