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 |
|
|
405427 |
1x5n   |
11204 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x5n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 125
_Stereo_assign_list.Swap_count 36
_Stereo_assign_list.Swap_percentage 28.8
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 12.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 49.777
_Stereo_assign_list.Total_e_high_states 371.001
_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 12 ARG QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ARG QG 124 no 10.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 13 GLU QB 120 no 95.0 95.5 0.001 0.001 0.000 2 0 no 0.095 0 0
1 13 GLU QG 111 no 90.0 92.0 0.006 0.007 0.001 4 0 no 0.259 0 0
1 14 ASN QB 114 yes 95.0 100.0 0.801 0.801 0.000 3 0 no 0.001 0 0
1 14 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QB 101 no 55.0 98.9 0.224 0.227 0.003 7 2 no 0.211 0 0
1 15 LYS QG 99 no 90.0 89.8 0.019 0.022 0.002 7 0 no 0.228 0 0
1 16 GLU QG 55 yes 95.0 94.6 0.996 1.052 0.056 13 3 no 0.998 0 1
1 17 LYS QB 81 no 90.0 95.4 0.008 0.008 0.000 9 0 no 0.228 0 0
1 18 LYS QB 80 no 45.0 93.5 0.010 0.011 0.001 9 0 no 0.066 0 0
1 18 LYS QG 89 no 100.0 100.0 0.032 0.032 0.000 8 0 no 0.364 0 0
1 19 VAL QG 29 no 100.0 100.0 9.069 9.070 0.000 17 0 no 0.046 0 0
1 20 PHE QB 98 no 100.0 100.0 0.004 0.004 0.000 7 0 no 0.119 0 0
1 21 ILE QG 92 no 90.0 85.2 0.292 0.343 0.051 8 2 no 0.544 0 2
1 23 LEU QB 95 no 15.0 100.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 23 LEU QD 23 no 70.0 65.7 3.994 6.076 2.082 21 11 yes 2.026 10 23
1 24 VAL QG 53 yes 95.0 96.9 6.167 6.366 0.199 14 5 yes 1.415 1 4
1 25 GLY QA 121 no 100.0 67.8 0.011 0.016 0.005 2 2 no 0.000 0 0
1 27 ARG QB 94 no 55.0 52.4 0.040 0.076 0.036 8 6 no 0.719 0 1
1 27 ARG QD 106 no 65.0 51.7 0.141 0.273 0.132 6 3 no 0.836 0 2
1 27 ARG QG 100 no 35.0 1.1 0.001 0.076 0.075 7 2 no 0.122 0 0
1 28 GLY QA 86 no 70.0 5.0 0.104 2.096 1.992 9 8 no 0.033 0 0
1 29 LEU QB 85 yes 100.0 61.1 0.502 0.822 0.320 9 7 yes 0.635 0 12
1 29 LEU QD 84 no 100.0 100.0 10.303 10.303 0.000 9 3 no 0.015 0 0
1 30 GLY QA 54 yes 100.0 100.0 2.110 2.110 0.000 13 3 no 0.036 0 0
1 31 CYS QB 18 no 100.0 99.9 1.345 1.346 0.001 22 9 no 0.081 0 0
1 32 SER QB 66 yes 100.0 99.4 0.648 0.652 0.004 12 4 no 0.109 0 0
1 33 ILE QG 60 yes 100.0 100.0 0.571 0.571 0.000 12 1 no 0.025 0 0
1 34 SER QB 57 no 65.0 29.7 0.206 0.694 0.488 13 4 yes 0.742 0 18
1 35 SER QB 83 no 90.0 78.8 0.240 0.305 0.065 9 3 no 0.779 0 2
1 36 GLY QA 16 no 70.0 5.8 0.059 1.013 0.953 24 14 no 0.463 0 0
1 37 PRO QB 91 no 100.0 94.6 0.280 0.296 0.016 8 2 no 0.147 0 0
1 37 PRO QD 49 no 100.0 100.0 0.147 0.147 0.000 15 11 no 0.000 0 0
1 37 PRO QG 59 yes 100.0 96.6 0.534 0.553 0.019 13 9 no 0.153 0 0
1 38 ILE QG 102 no 60.0 38.1 0.080 0.211 0.130 6 0 yes 0.595 0 12
1 39 GLN QE 108 no 50.0 100.0 0.006 0.006 0.000 5 2 no 0.005 0 0
1 39 GLN QG 65 no 100.0 99.8 0.056 0.057 0.000 12 4 no 0.037 0 0
1 40 LYS QB 26 yes 100.0 87.0 1.275 1.466 0.191 19 17 no 0.870 0 6
1 40 LYS QD 68 no 70.0 71.9 0.008 0.011 0.003 12 6 no 0.128 0 0
1 40 LYS QE 37 no 70.0 28.8 0.078 0.271 0.193 17 11 no 0.870 0 6
1 40 LYS QG 34 no 95.0 99.9 0.722 0.722 0.001 17 9 no 0.098 0 0
1 41 PRO QB 104 yes 100.0 100.0 0.316 0.316 0.000 6 2 no 0.000 0 0
1 41 PRO QD 51 no 100.0 99.6 0.604 0.606 0.002 14 4 no 0.098 0 0
1 42 GLY QA 33 no 100.0 41.8 0.100 0.239 0.139 17 8 no 0.405 0 0
1 43 ILE QG 63 no 100.0 100.0 0.613 0.613 0.000 12 3 no 0.000 0 0
1 44 PHE QB 56 yes 100.0 99.9 2.717 2.719 0.002 13 4 no 0.145 0 0
1 45 ILE QG 40 yes 100.0 98.8 2.965 3.002 0.037 16 4 no 0.013 0 0
1 46 SER QB 30 yes 90.0 32.0 0.116 0.364 0.248 17 2 yes 1.555 2 3
1 47 HIS QB 64 no 100.0 68.0 0.428 0.628 0.201 12 4 no 0.077 0 0
1 48 VAL QG 3 no 60.0 27.5 5.815 21.120 15.305 48 15 yes 2.276 98 155
1 49 LYS QG 46 no 95.0 99.6 0.026 0.026 0.000 15 6 no 0.290 0 0
1 50 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 PRO QD 39 no 95.0 96.1 0.044 0.046 0.002 16 4 no 0.180 0 0
1 50 PRO QG 119 no 80.0 100.0 0.006 0.006 0.000 2 0 no 0.000 0 0
1 51 GLY QA 118 no 100.0 100.0 0.002 0.002 0.000 2 0 no 0.132 0 0
1 52 SER QB 17 no 100.0 76.5 4.850 6.344 1.494 23 8 no 0.019 0 0
1 53 LEU QB 41 no 55.0 29.0 0.016 0.056 0.040 16 6 no 0.615 0 2
1 53 LEU QD 7 yes 75.0 57.9 7.655 13.223 5.568 33 18 yes 2.629 28 54
1 54 SER QB 8 no 100.0 79.9 0.884 1.108 0.223 31 17 no 0.007 0 0
1 56 GLU QB 76 yes 100.0 35.2 1.489 4.236 2.747 10 4 no 0.063 0 0
1 56 GLU QG 44 no 75.0 24.8 0.186 0.751 0.565 15 4 no 0.132 0 0
1 57 VAL QG 5 no 100.0 99.5 9.457 9.501 0.044 34 11 no 0.544 0 2
1 58 GLY QA 103 yes 100.0 100.0 0.208 0.208 0.000 6 2 no 0.018 0 0
1 59 LEU QB 36 no 100.0 100.0 0.106 0.106 0.000 17 11 no 0.000 0 0
1 59 LEU QD 19 no 100.0 100.0 16.306 16.314 0.008 22 10 no 0.142 0 0
1 60 GLU QB 73 yes 95.0 43.9 0.527 1.200 0.673 10 2 no 0.512 0 1
1 60 GLU QG 97 no 95.0 93.7 0.226 0.241 0.015 7 0 no 0.483 0 0
1 61 ILE QG 24 yes 100.0 58.0 3.604 6.214 2.609 20 1 yes 1.292 17 20
1 62 GLY QA 25 yes 100.0 100.0 0.953 0.953 0.000 19 5 no 0.027 0 0
1 63 ASP QB 12 no 100.0 71.6 2.076 2.902 0.825 25 5 no 0.052 0 0
1 64 GLN QB 72 no 100.0 100.0 0.008 0.008 0.000 10 0 no 0.147 0 0
1 64 GLN QE 93 no 85.0 83.0 0.009 0.011 0.002 8 6 no 0.096 0 0
1 64 GLN QG 71 no 100.0 99.0 0.168 0.170 0.002 11 3 no 0.062 0 0
1 65 ILE QG 90 yes 100.0 100.0 0.310 0.310 0.000 8 1 no 0.000 0 0
1 66 VAL QG 6 no 100.0 99.0 44.177 44.641 0.464 33 14 no 0.998 0 1
1 67 GLU QB 32 no 100.0 99.7 2.175 2.182 0.007 17 8 no 0.102 0 0
1 67 GLU QG 14 no 100.0 56.8 1.548 2.726 1.178 25 12 no 0.041 0 0
1 68 VAL QG 1 yes 100.0 88.9 44.741 50.330 5.589 49 14 no 0.186 0 0
1 69 ASN QB 78 no 95.0 95.5 0.004 0.004 0.000 10 6 no 0.186 0 0
1 69 ASN QD 35 yes 100.0 99.6 0.551 0.554 0.002 17 10 no 0.207 0 0
1 70 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 71 VAL QG 11 no 100.0 100.0 15.444 15.446 0.002 26 8 no 0.107 0 0
1 73 PHE QB 27 yes 100.0 100.0 4.590 4.590 0.000 18 2 no 0.044 0 0
1 74 SER QB 58 yes 95.0 86.1 1.141 1.326 0.185 13 5 yes 1.244 1 2
1 75 ASN QB 105 no 30.0 3.2 0.003 0.098 0.094 6 3 no 0.000 0 0
1 75 ASN QD 113 no 55.0 57.2 0.016 0.027 0.012 4 4 no 0.000 0 0
1 76 LEU QB 31 yes 100.0 99.9 1.381 1.383 0.002 17 7 no 0.062 0 0
1 76 LEU QD 4 no 100.0 87.5 6.050 6.915 0.864 40 14 no 0.133 0 0
1 77 ASP QB 28 no 90.0 16.6 0.000 0.001 0.001 18 8 no 0.081 0 0
1 78 HIS QB 43 no 100.0 97.9 2.826 2.887 0.060 15 3 no 0.779 0 2
1 79 LYS QB 88 no 90.0 74.7 0.423 0.567 0.143 8 0 no 0.983 0 4
1 79 LYS QG 79 yes 90.0 91.2 1.055 1.157 0.101 9 0 no 0.922 0 2
1 80 GLU QB 15 no 100.0 16.8 0.200 1.195 0.995 24 12 no 0.160 0 0
1 80 GLU QG 47 no 95.0 99.1 0.013 0.013 0.000 15 7 no 0.024 0 0
1 82 VAL QG 10 yes 100.0 100.0 27.019 27.021 0.002 28 6 no 0.112 0 0
1 83 ASN QB 45 no 100.0 99.5 0.455 0.457 0.002 15 6 no 0.160 0 0
1 83 ASN QD 109 yes 90.0 78.5 0.694 0.884 0.190 5 3 yes 1.272 2 2
1 84 VAL QG 9 yes 100.0 100.0 21.754 21.756 0.001 30 11 yes 1.422 2 2
1 85 LEU QB 67 no 100.0 100.0 0.244 0.244 0.000 12 5 no 0.000 0 0
1 85 LEU QD 13 no 100.0 100.0 3.843 3.844 0.000 25 6 no 0.041 0 0
1 86 LYS QB 70 no 80.0 92.0 0.769 0.836 0.067 11 2 no 0.577 0 3
1 87 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 88 SER QB 42 no 95.0 79.0 5.978 7.570 1.592 16 9 yes 1.180 2 3
1 89 ARG QB 77 yes 100.0 99.8 0.386 0.386 0.001 10 5 no 0.000 0 0
1 89 ARG QG 116 yes 100.0 100.0 1.466 1.466 0.000 3 1 no 0.000 0 0
1 90 SER QB 82 no 55.0 60.6 0.047 0.078 0.031 9 1 no 0.527 0 1
1 91 LEU QB 48 yes 100.0 90.9 1.213 1.335 0.122 15 8 no 0.103 0 0
1 91 LEU QD 20 no 100.0 99.9 4.532 4.536 0.004 22 11 no 0.217 0 0
1 93 ILE QG 52 yes 100.0 99.9 1.496 1.498 0.002 14 5 no 0.109 0 0
1 94 SER QB 22 yes 100.0 99.9 1.817 1.818 0.002 21 11 no 0.048 0 0
1 95 ILE QG 38 yes 100.0 100.0 0.788 0.788 0.000 16 0 no 0.020 0 0
1 96 VAL QG 21 no 100.0 99.9 6.284 6.291 0.008 21 4 no 0.211 0 0
1 100 GLY QA 50 no 95.0 93.2 0.038 0.041 0.003 14 4 no 0.222 0 0
1 101 ARG QB 62 yes 85.0 76.6 0.741 0.968 0.227 12 2 yes 1.135 3 4
1 101 ARG QG 74 no 50.0 98.9 0.285 0.288 0.003 10 3 yes 1.416 3 3
1 102 GLU QG 61 no 10.0 89.2 0.006 0.007 0.001 12 2 no 0.075 0 0
1 103 LEU QB 69 no 100.0 100.0 0.003 0.003 0.000 11 2 no 0.000 0 0
1 103 LEU QD 2 no 100.0 99.7 11.040 11.078 0.038 49 37 no 0.157 0 0
1 104 PHE QB 87 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 105 MET QB 110 no 80.0 99.0 0.035 0.036 0.000 4 0 no 0.457 0 0
1 105 MET QG 96 no 90.0 95.7 0.006 0.007 0.000 7 0 no 0.205 0 0
1 108 ARG QB 125 no 90.0 82.4 0.026 0.032 0.006 1 1 no 0.256 0 0
1 108 ARG QG 115 no 85.0 85.5 0.032 0.037 0.005 3 1 no 0.330 0 0
1 110 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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