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 |
|
|
448204 |
2no8   |
7323 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2no8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 60
_Stereo_assign_list.Total_e_low_states 0.603
_Stereo_assign_list.Total_e_high_states 126.081
_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 GLU QB 103 no 8.3 90.7 0.004 0.004 0.000 2 0 no 0.120 0 0
1 3 LEU QB 69 no 58.3 98.1 0.046 0.047 0.001 9 3 no 0.186 0 0
1 3 LEU QD 78 no 100.0 99.9 3.402 3.406 0.004 7 5 no 0.214 0 0
1 4 LYS QB 38 no 100.0 99.2 1.715 1.728 0.013 15 5 no 0.185 0 0
1 4 LYS QD 58 no 35.0 70.4 0.010 0.014 0.004 11 6 no 0.182 0 0
1 4 LYS QE 66 no 96.7 98.3 0.611 0.621 0.011 9 1 no 0.134 0 0
1 5 HIS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 SER QB 40 no 91.7 99.6 1.786 1.793 0.007 14 2 no 0.155 0 0
1 7 ILE QG 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 SER QB 65 no 68.3 99.8 1.621 1.624 0.003 9 1 no 0.132 0 0
1 10 TYR QB 30 no 100.0 100.0 0.694 0.694 0.000 17 6 no 0.018 0 0
1 12 GLU QB 68 no 100.0 100.0 0.819 0.819 0.000 9 2 no 0.000 0 0
1 12 GLU QG 45 no 98.3 100.0 0.087 0.087 0.000 13 4 no 0.029 0 0
1 14 GLU QB 26 no 100.0 100.0 2.083 2.084 0.000 18 4 no 0.032 0 0
1 14 GLU QG 52 no 56.7 97.2 0.024 0.025 0.001 11 2 no 0.146 0 0
1 15 PHE QB 23 no 100.0 100.0 0.190 0.190 0.000 20 6 no 0.029 0 0
1 16 LEU QB 28 no 91.7 99.7 0.095 0.095 0.000 18 7 no 0.055 0 0
1 16 LEU QD 2 no 100.0 99.6 6.007 6.031 0.024 46 23 no 0.209 0 0
1 17 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PHE QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 VAL QG 7 no 100.0 99.9 6.547 6.557 0.010 29 8 no 0.127 0 0
1 20 LYS QB 44 no 100.0 100.0 0.435 0.435 0.000 13 3 no 0.000 0 0
1 20 LYS QE 25 no 100.0 99.6 1.705 1.713 0.007 19 15 no 0.142 0 0
1 20 LYS QG 12 no 100.0 96.2 0.626 0.651 0.025 25 15 no 0.258 0 0
1 21 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 20 no 100.0 100.0 0.026 0.026 0.000 21 9 no 0.258 0 0
1 23 CYS QB 35 no 53.3 92.8 0.015 0.016 0.001 16 5 no 0.093 0 0
1 24 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ARG QD 88 no 80.0 95.3 0.202 0.212 0.010 5 0 no 0.202 0 0
1 24 ARG QG 59 no 75.0 99.7 0.052 0.052 0.000 10 0 no 0.037 0 0
1 30 GLU QB 60 no 56.7 98.7 0.252 0.255 0.003 10 2 no 0.213 0 0
1 31 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ASP QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ASN QB 57 no 98.3 99.0 0.360 0.364 0.004 11 3 no 0.154 0 0
1 34 ASN QD 89 no 90.0 99.5 0.635 0.638 0.003 5 1 no 0.120 0 0
1 35 LYS QB 49 no 85.0 99.8 0.605 0.606 0.001 12 3 no 0.163 0 0
1 35 LYS QG 75 no 33.3 90.1 0.045 0.050 0.005 8 2 no 0.238 0 0
1 36 LEU QB 8 no 100.0 99.9 0.923 0.924 0.001 29 9 no 0.070 0 0
1 36 LEU QD 13 no 100.0 100.0 3.652 3.652 0.000 22 5 no 0.108 0 0
1 37 VAL QG 3 no 100.0 99.9 10.492 10.498 0.006 36 9 no 0.135 0 0
1 38 ARG QB 64 no 100.0 100.0 0.220 0.220 0.000 9 1 no 0.000 0 0
1 38 ARG QG 76 no 1.7 76.8 0.004 0.005 0.001 7 0 no 0.102 0 0
1 39 GLU QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 11 no 95.0 99.4 0.513 0.516 0.003 25 8 no 0.146 0 0
1 40 PHE QB 33 no 100.0 99.9 1.068 1.069 0.001 16 2 no 0.104 0 0
1 41 GLU QB 61 no 98.3 98.9 0.157 0.159 0.002 10 3 no 0.136 0 0
1 41 GLU QG 15 no 66.7 94.4 0.591 0.626 0.035 22 11 no 0.270 0 0
1 42 ARG QB 56 no 38.3 96.5 0.115 0.119 0.004 11 3 no 0.121 0 0
1 42 ARG QD 85 no 53.3 99.6 0.213 0.214 0.001 6 2 no 0.135 0 0
1 42 ARG QG 83 no 81.7 98.6 0.297 0.301 0.004 6 1 no 0.163 0 0
1 43 LEU QB 16 no 98.3 100.0 0.581 0.581 0.000 21 2 no 0.048 0 0
1 43 LEU QD 6 no 100.0 100.0 13.898 13.900 0.001 31 11 no 0.063 0 0
1 45 GLU QB 95 no 43.3 98.5 0.374 0.379 0.006 4 2 no 0.127 0 0
1 45 GLU QG 93 no 100.0 98.4 0.611 0.621 0.010 4 0 no 0.215 0 0
1 46 HIS QB 21 no 96.7 88.1 0.006 0.007 0.001 21 12 no 0.132 0 0
1 47 PRO QB 87 no 98.3 98.1 0.081 0.082 0.002 5 0 no 0.247 0 0
1 47 PRO QD 74 no 100.0 100.0 0.008 0.008 0.000 8 2 no 0.143 0 0
1 47 PRO QG 73 no 100.0 100.0 0.015 0.015 0.000 8 0 no 0.180 0 0
1 48 ASP QB 39 no 95.0 11.3 0.000 0.002 0.001 15 8 no 0.132 0 0
1 49 GLY QA 36 no 100.0 97.7 1.941 1.987 0.046 16 8 no 0.270 0 0
1 50 SER QB 18 no 91.7 99.2 0.408 0.411 0.003 21 5 no 0.102 0 0
1 51 ASP QB 46 no 100.0 100.0 1.516 1.516 0.000 13 5 no 0.067 0 0
1 52 LEU QB 9 no 100.0 99.8 4.199 4.206 0.007 29 14 no 0.105 0 0
1 52 LEU QD 4 no 100.0 100.0 19.675 19.685 0.010 36 15 no 0.163 0 0
1 53 ILE QG 22 no 88.3 99.4 0.046 0.046 0.000 20 2 no 0.049 0 0
1 54 TYR QB 55 no 78.3 26.6 0.005 0.020 0.015 11 3 no 0.190 0 0
1 55 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 PRO QB 90 no 91.7 3.5 0.000 0.002 0.002 5 2 no 0.131 0 0
1 56 PRO QD 63 no 75.0 97.0 0.080 0.082 0.002 10 4 no 0.118 0 0
1 57 ARG QB 51 no 100.0 98.8 1.190 1.205 0.015 11 1 no 0.217 0 0
1 58 ASP QB 92 no 100.0 100.0 0.088 0.088 0.000 4 0 no 0.007 0 0
1 59 ASP QB 80 no 6.7 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 ARG QB 86 no 43.3 4.0 0.000 0.007 0.007 5 0 no 0.242 0 0
1 61 GLU QG 31 no 83.3 96.4 0.229 0.238 0.009 17 8 no 0.190 0 0
1 62 ASP QB 79 no 73.3 98.1 0.017 0.018 0.000 6 0 no 0.058 0 0
1 63 SER QB 48 no 91.7 99.3 0.574 0.578 0.004 13 8 no 0.151 0 0
1 64 PRO QB 37 no 81.7 52.7 0.064 0.121 0.057 16 9 no 0.240 0 0
1 64 PRO QG 29 no 100.0 100.0 0.525 0.525 0.000 18 14 no 0.072 0 0
1 65 GLU QB 72 no 83.3 99.1 0.055 0.055 0.001 9 4 no 0.079 0 0
1 65 GLU QG 42 no 23.3 99.4 0.165 0.166 0.001 14 6 no 0.129 0 0
1 66 GLY QA 14 no 100.0 95.0 0.401 0.423 0.021 22 8 no 0.222 0 0
1 67 ILE QG 54 no 100.0 99.9 0.002 0.002 0.000 11 3 no 0.163 0 0
1 68 VAL QG 1 no 100.0 100.0 21.826 21.835 0.008 55 28 no 0.209 0 0
1 69 LYS QB 24 no 100.0 99.2 0.348 0.350 0.003 20 10 no 0.217 0 0
1 69 LYS QG 50 no 11.7 91.6 0.174 0.189 0.016 12 4 no 0.241 0 0
1 70 GLU QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 71 no 55.0 96.6 0.048 0.050 0.002 9 4 no 0.109 0 0
1 71 ILE QG 17 no 81.7 96.5 0.390 0.404 0.014 21 3 no 0.163 0 0
1 72 LYS QB 19 no 35.0 86.5 0.091 0.105 0.014 21 7 no 0.253 0 0
1 72 LYS QG 34 no 66.7 96.5 1.446 1.499 0.053 16 3 no 0.375 0 0
1 73 GLU QB 53 no 100.0 100.0 0.769 0.770 0.000 11 3 no 0.061 0 0
1 73 GLU QG 32 no 100.0 99.9 2.000 2.001 0.001 17 10 no 0.104 0 0
1 74 TRP QB 43 no 100.0 100.0 0.044 0.044 0.000 13 1 no 0.020 0 0
1 75 ARG QB 67 no 100.0 100.0 0.416 0.416 0.000 9 2 no 0.000 0 0
1 75 ARG QD 10 no 63.3 86.0 0.076 0.088 0.012 25 4 no 0.199 0 0
1 78 ASN QB 41 no 91.7 59.8 0.021 0.035 0.014 14 4 no 0.203 0 0
1 80 LYS QB 47 no 90.0 85.0 0.013 0.015 0.002 13 7 no 0.151 0 0
1 80 LYS QD 82 no 13.3 94.9 0.121 0.128 0.007 6 1 no 0.139 0 0
1 80 LYS QE 77 no 86.7 96.6 0.340 0.352 0.012 7 4 no 0.145 0 0
1 80 LYS QG 70 no 3.3 77.4 0.000 0.000 0.000 9 4 no 0.042 0 0
1 81 SER QB 62 no 96.7 98.5 0.921 0.935 0.014 10 4 no 0.164 0 0
1 82 GLY QA 91 no 55.0 100.0 0.040 0.040 0.000 4 0 no 0.000 0 0
1 83 PHE QB 27 no 100.0 100.0 0.022 0.022 0.000 18 6 no 0.177 0 0
1 84 LYS QB 5 no 100.0 98.7 0.359 0.363 0.005 33 4 no 0.150 0 0
1 85 GLN QB 84 no 76.7 96.8 0.234 0.242 0.008 6 2 no 0.215 0 0
1 85 GLN QE 97 no 26.7 99.0 0.082 0.083 0.001 2 0 no 0.083 0 0
stop_
save_
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