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 |
|
|
560746 |
2m2k   |
15440 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m2k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 124
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 29.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 4.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.152
_Stereo_assign_list.Total_e_high_states 208.063
_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 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 8 GLY QA 114 no 95.0 98.8 0.072 0.073 0.001 1 0 no 0.452 0 0
1 12 PRO QB 94 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 12 PRO QD 122 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 ARG QB 80 no 75.0 14.1 0.014 0.096 0.082 7 3 no 0.836 0 3
1 16 ASP QB 100 no 75.0 40.6 0.039 0.096 0.057 3 2 no 0.836 0 3
1 17 LYS QD 107 no 85.0 6.3 0.006 0.096 0.090 2 2 no 0.836 0 3
1 21 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 PRO QD 120 no 95.0 73.6 0.000 0.000 0.000 1 1 no 0.082 0 0
1 22 GLN QB 113 no 80.0 95.2 0.030 0.031 0.001 1 0 no 0.466 0 0
1 24 ARG QG 103 yes 100.0 97.9 0.464 0.474 0.010 2 0 no 0.435 0 0
1 25 LEU QB 95 no 75.0 99.5 0.032 0.032 0.000 3 0 no 0.519 0 1
1 27 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 TYR QB 112 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.277 0 0
1 30 GLN QB 86 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.080 0 0
1 32 GLY QA 102 yes 80.0 96.3 0.144 0.149 0.005 2 0 no 0.207 0 0
1 34 ASP QB 111 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ASN QB 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 36 TRP QB 83 yes 95.0 96.7 0.421 0.435 0.014 7 4 no 0.279 0 0
1 37 ARG QB 55 yes 100.0 99.8 0.137 0.138 0.000 12 8 no 0.262 0 0
1 37 ARG QD 99 yes 100.0 99.3 0.392 0.395 0.003 3 2 no 0.177 0 0
1 38 SER QB 59 yes 100.0 84.2 2.074 2.462 0.389 11 3 no 0.177 0 0
1 39 ARG QB 63 yes 85.0 78.6 0.739 0.940 0.202 11 8 no 0.420 0 0
1 39 ARG QD 118 no 75.0 94.9 0.049 0.051 0.003 1 1 no 0.547 0 1
1 42 GLY QA 64 no 100.0 100.0 0.088 0.088 0.000 10 0 no 0.335 0 0
1 43 ARG QB 16 no 80.0 42.2 1.619 3.840 2.221 30 23 yes 1.212 3 8
1 44 LEU QB 57 no 85.0 94.6 0.242 0.256 0.014 12 9 no 0.475 0 0
1 44 LEU QD 7 no 100.0 99.7 9.677 9.702 0.025 40 18 no 0.498 0 0
1 45 ASN QD 101 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.077 0 0
1 46 ARG QB 33 no 90.0 100.0 0.032 0.032 0.000 17 11 no 0.050 0 0
1 46 ARG QD 38 yes 100.0 99.1 1.178 1.189 0.011 16 10 no 0.251 0 0
1 46 ARG QG 19 yes 100.0 93.7 2.302 2.456 0.154 24 11 yes 1.249 1 2
1 46 ARG QH2 97 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 47 PHE QB 28 yes 100.0 79.4 4.187 5.270 1.084 17 4 no 0.113 0 0
1 47 PHE QE 110 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 LYS QB 82 yes 95.0 99.3 0.342 0.345 0.002 7 4 no 0.182 0 0
1 48 LYS QG 91 no 100.0 99.9 0.063 0.063 0.000 4 1 no 0.573 0 2
1 49 ARG QD 39 no 70.0 57.2 0.136 0.237 0.101 15 6 yes 1.014 1 4
1 50 TYR QB 27 yes 100.0 98.8 1.459 1.476 0.017 19 10 no 0.180 0 0
1 51 PRO QB 30 yes 100.0 99.3 0.954 0.961 0.006 17 8 no 0.211 0 0
1 52 LYS QB 31 no 100.0 98.8 0.034 0.035 0.000 17 9 no 0.535 0 1
1 52 LYS QE 25 no 65.0 7.9 0.273 3.448 3.175 20 12 yes 1.055 1 24
1 53 ASP QB 41 no 95.0 92.2 0.070 0.076 0.006 15 8 no 0.473 0 0
1 55 LEU QB 32 yes 100.0 79.0 1.614 2.045 0.430 17 11 no 0.086 0 0
1 55 LEU QD 3 no 100.0 96.7 3.000 3.102 0.101 47 17 no 0.194 0 0
1 56 ARG QG 29 no 55.0 74.6 0.113 0.151 0.038 17 7 yes 1.144 1 2
1 58 LYS QE 104 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 58 LYS QG 26 yes 90.0 95.1 1.038 1.090 0.053 19 5 no 0.197 0 0
1 60 GLN QB 47 yes 75.0 98.6 0.277 0.281 0.004 14 10 no 0.150 0 0
1 60 GLN QE 90 no 5.0 28.1 0.003 0.011 0.008 5 3 no 0.000 0 0
1 61 GLY QA 44 yes 100.0 98.8 0.155 0.157 0.002 14 7 no 0.100 0 0
1 63 GLY QA 73 yes 100.0 100.0 0.153 0.153 0.000 8 0 no 0.000 0 0
1 64 GLN QE 68 no 100.0 99.9 1.649 1.650 0.002 10 6 no 0.123 0 0
1 65 VAL QG 12 no 90.0 86.8 5.625 6.479 0.854 35 13 no 0.428 0 0
1 67 PHE QB 52 no 60.0 97.2 0.009 0.010 0.000 12 5 no 0.084 0 0
1 69 LEU QB 21 no 95.0 69.6 0.036 0.052 0.016 23 14 no 0.584 0 1
1 69 LEU QD 1 no 100.0 99.7 20.756 20.810 0.054 48 24 no 0.237 0 0
1 70 ASP QB 22 yes 100.0 97.6 0.205 0.210 0.005 21 9 no 0.122 0 0
1 72 GLN QG 96 no 25.0 24.9 0.001 0.003 0.002 3 1 no 0.186 0 0
1 73 GLY QA 58 no 100.0 83.5 0.016 0.019 0.003 11 3 no 0.180 0 0
1 75 VAL QG 13 no 100.0 97.1 4.450 4.581 0.131 34 11 no 0.235 0 0
1 76 LEU QD 9 no 100.0 99.8 11.555 11.576 0.021 39 15 no 0.265 0 0
1 78 VAL QG 49 no 5.0 100.0 0.009 0.009 0.000 13 8 no 0.000 0 0
1 80 LEU QD 89 no 100.0 100.0 0.088 0.088 0.000 5 3 no 0.000 0 0
1 81 VAL QG 11 no 100.0 99.2 9.749 9.833 0.083 37 8 no 0.274 0 0
1 82 SER QB 37 yes 100.0 79.6 1.661 2.088 0.427 16 8 no 0.827 0 2
1 83 SER QB 66 yes 100.0 99.7 1.635 1.639 0.004 10 5 no 0.160 0 0
1 85 GLY QA 75 yes 100.0 98.3 0.805 0.818 0.014 8 4 no 0.344 0 0
1 86 LEU QB 40 no 100.0 100.0 0.045 0.045 0.000 15 7 no 0.000 0 0
1 86 LEU QD 15 no 100.0 98.9 5.297 5.353 0.056 30 12 no 0.301 0 0
1 87 PRO QD 43 no 95.0 99.1 0.019 0.020 0.000 14 6 no 0.357 0 0
1 88 SER QB 65 no 20.0 37.7 0.036 0.096 0.060 10 4 no 0.827 0 2
1 89 LEU QB 51 yes 100.0 79.4 0.115 0.145 0.030 12 5 no 0.322 0 0
1 89 LEU QD 4 no 100.0 93.5 12.384 13.239 0.854 47 23 no 0.178 0 0
1 91 ARG QD 50 yes 95.0 78.7 1.261 1.604 0.342 12 4 no 0.140 0 0
1 92 GLU QB 35 no 70.0 96.4 0.559 0.580 0.021 16 7 yes 0.977 0 15
1 94 GLN QB 23 no 100.0 98.2 2.154 2.193 0.038 21 17 no 0.264 0 0
1 94 GLN QE 60 no 100.0 99.8 1.291 1.294 0.003 11 5 no 0.163 0 0
1 94 GLN QG 8 yes 100.0 92.3 0.804 0.871 0.067 40 26 no 0.271 0 0
1 96 LEU QB 67 no 100.0 100.0 0.024 0.024 0.000 10 6 no 0.358 0 0
1 96 LEU QD 117 no 95.0 100.0 0.522 0.522 0.000 1 1 no 0.000 0 0
1 97 VAL QG 10 no 100.0 99.9 12.507 12.514 0.008 39 17 no 0.149 0 0
1 98 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 98 LYS QE 98 no 80.0 92.1 0.097 0.105 0.008 3 2 no 0.621 0 3
1 98 LYS QG 48 yes 95.0 97.4 0.158 0.163 0.004 13 7 no 0.133 0 0
1 101 SER QB 109 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 102 PRO QB 69 yes 100.0 90.4 2.249 2.488 0.239 10 9 no 0.130 0 0
1 102 PRO QD 78 no 90.0 93.5 0.053 0.057 0.004 8 6 no 0.554 0 1
1 103 LEU QB 56 no 30.0 13.3 0.008 0.063 0.054 12 9 no 0.584 0 1
1 103 LEU QD 18 no 100.0 99.7 7.041 7.061 0.020 26 16 no 0.235 0 0
1 104 PRO QB 93 no 85.0 52.0 0.002 0.004 0.002 4 2 no 0.167 0 0
1 104 PRO QD 54 yes 100.0 97.4 2.804 2.880 0.076 12 8 no 0.547 0 1
1 104 PRO QG 53 yes 85.0 29.0 0.390 1.344 0.954 12 8 no 0.275 0 0
1 106 PRO QD 92 no 100.0 100.0 0.003 0.003 0.000 4 2 no 0.151 0 0
1 106 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 107 PRO QB 17 yes 100.0 96.4 3.410 3.538 0.127 27 16 no 0.132 0 0
1 107 PRO QG 79 no 100.0 100.0 0.009 0.009 0.000 7 3 no 0.000 0 0
1 111 TYR QB 42 yes 100.0 75.1 0.175 0.234 0.058 14 2 no 0.270 0 0
1 111 TYR QE 108 yes 100.0 99.8 11.530 11.559 0.029 1 0 no 0.219 0 0
1 112 VAL QG 36 no 100.0 98.8 0.284 0.287 0.003 16 8 no 0.069 0 0
1 113 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.000 0 0
1 113 ASN QD 45 no 100.0 88.7 0.185 0.209 0.024 14 8 no 0.220 0 0
1 114 GLY QA 85 no 85.0 91.5 0.005 0.005 0.000 6 1 no 0.265 0 0
1 116 VAL QG 2 no 100.0 99.7 12.983 13.025 0.042 47 10 no 0.193 0 0
1 117 GLU QB 34 no 70.0 16.9 0.005 0.032 0.027 16 4 no 0.489 0 0
1 118 LEU QD 6 no 100.0 99.3 10.804 10.877 0.072 45 22 no 0.346 0 0
1 120 LEU QD 14 no 100.0 98.8 3.091 3.130 0.039 30 12 no 0.235 0 0
1 121 PRO QB 62 yes 100.0 99.3 0.249 0.251 0.002 11 7 no 0.123 0 0
1 121 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 121 PRO QG 77 no 95.0 84.6 0.065 0.077 0.012 8 6 no 0.281 0 0
1 122 ILE QG 24 yes 100.0 97.2 3.122 3.211 0.089 20 8 no 0.428 0 0
1 124 PHE QB 20 no 100.0 100.0 0.012 0.012 0.000 23 12 no 0.000 0 0
1 126 LEU QB 72 no 100.0 100.0 0.001 0.001 0.000 9 6 no 0.037 0 0
1 126 LEU QD 5 no 95.0 67.5 3.700 5.479 1.779 46 24 no 0.344 0 0
1 127 ARG QB 84 no 35.0 38.9 0.027 0.069 0.042 7 6 no 0.463 0 0
1 127 ARG QD 87 no 100.0 17.6 0.000 0.000 0.000 5 3 no 0.016 0 0
1 127 ARG QG 46 yes 95.0 99.3 0.467 0.470 0.003 14 10 no 0.249 0 0
1 128 GLY QA 71 no 95.0 88.4 0.049 0.056 0.006 9 6 no 0.752 0 2
1 130 GLY QA 61 no 85.0 85.9 0.099 0.115 0.016 11 7 no 0.827 0 4
1 131 PHE QB 74 yes 85.0 98.6 0.937 0.950 0.013 8 3 no 0.305 0 0
stop_
save_
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