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 |
|
|
562668 |
4bd3   |
18764 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4bd3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.7
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 13.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 13.539
_Stereo_assign_list.Total_e_high_states 74.886
_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 SER QB 95 yes 90.0 99.7 0.494 0.495 0.001 4 1 no 0.075 0 0
1 2 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 2 LYS QD 92 no 20.0 23.0 0.011 0.046 0.035 5 4 no 0.534 0 1
1 2 LYS QE 105 no 70.0 41.5 0.003 0.007 0.004 2 1 no 0.117 0 0
1 2 LYS QG 78 no 10.0 100.0 0.002 0.002 0.000 7 5 no 0.000 0 0
1 3 LEU QB 43 no 100.0 99.9 0.949 0.950 0.000 14 6 no 0.042 0 0
1 3 LEU QD 2 no 50.0 52.9 2.081 3.935 1.854 38 16 yes 1.820 18 33
1 5 GLU QB 73 no 100.0 0.0 0.000 0.186 0.186 8 4 no 0.000 0 0
1 5 GLU QG 25 no 100.0 97.3 1.550 1.592 0.042 18 4 no 0.135 0 0
1 6 GLY QA 28 no 100.0 99.6 0.740 0.742 0.003 18 10 no 0.081 0 0
1 7 GLN QB 23 no 100.0 99.8 0.049 0.049 0.000 20 8 no 0.032 0 0
1 7 GLN QE 56 no 100.0 0.0 0.000 0.028 0.028 11 5 no 0.000 0 0
1 7 GLN QG 41 no 100.0 99.7 3.148 3.157 0.009 15 7 no 0.135 0 0
1 8 TYR QB 19 no 100.0 99.5 0.195 0.196 0.001 21 4 no 0.051 0 0
1 9 VAL QG 8 yes 100.0 100.0 3.050 3.051 0.001 34 12 no 0.056 0 0
1 10 LEU QB 9 no 100.0 59.6 0.745 1.249 0.504 32 13 yes 1.516 2 4
1 10 LEU QD 5 no 100.0 100.0 6.274 6.275 0.002 36 12 no 0.055 0 0
1 11 CYS QB 31 no 60.0 100.0 0.028 0.028 0.000 17 7 no 0.000 0 0
1 12 ARG QB 13 no 100.0 99.5 2.908 2.922 0.015 29 11 no 0.175 0 0
1 12 ARG QD 60 no 50.0 81.0 0.077 0.095 0.018 11 9 no 0.333 0 0
1 12 ARG QG 20 no 20.0 100.0 0.001 0.001 0.000 21 9 no 0.000 0 0
1 13 TRP QB 42 no 100.0 100.0 0.050 0.050 0.000 14 3 no 0.572 0 1
1 15 ASP QB 47 no 20.0 13.4 0.005 0.040 0.035 13 4 no 0.454 0 0
1 16 GLY QA 71 no 100.0 100.0 0.018 0.018 0.000 8 1 no 0.333 0 0
1 17 LEU QB 26 no 90.0 74.5 0.147 0.197 0.050 18 7 no 0.572 0 1
1 17 LEU QD 24 yes 100.0 98.3 2.299 2.339 0.040 19 12 no 0.454 0 0
1 18 TYR QB 22 no 100.0 100.0 0.291 0.291 0.000 20 8 no 0.213 0 0
1 19 TYR QB 53 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 20 LEU QB 37 no 30.0 100.0 0.007 0.007 0.000 16 7 no 0.000 0 0
1 20 LEU QD 17 no 90.0 90.7 1.680 1.852 0.172 23 9 yes 1.309 1 1
1 21 GLY QA 35 no 70.0 97.8 0.003 0.003 0.000 16 3 no 0.026 0 0
1 22 LYS QB 11 no 100.0 100.0 0.068 0.068 0.000 31 17 no 0.000 0 0
1 22 LYS QD 21 no 100.0 99.9 1.388 1.389 0.001 21 16 no 0.057 0 0
1 22 LYS QE 38 no 30.0 100.0 0.040 0.040 0.000 16 13 no 0.013 0 0
1 22 LYS QG 3 no 100.0 98.5 0.838 0.851 0.013 37 20 no 0.145 0 0
1 23 ILE QG 16 no 100.0 99.9 0.427 0.427 0.000 24 11 no 0.050 0 0
1 24 LYS QB 34 no 70.0 71.6 1.533 2.140 0.608 17 14 yes 1.089 1 12
1 24 LYS QD 44 no 70.0 24.7 0.220 0.892 0.672 14 11 no 0.329 0 0
1 24 LYS QE 75 no 50.0 42.2 0.496 1.174 0.678 8 7 no 0.581 0 3
1 24 LYS QG 59 no 70.0 61.2 0.555 0.907 0.352 11 8 yes 0.644 0 7
1 25 ARG QB 18 no 20.0 68.6 0.132 0.192 0.060 23 15 no 0.507 0 1
1 25 ARG QD 29 no 30.0 80.7 0.062 0.077 0.015 18 12 no 0.017 0 0
1 25 ARG QG 45 no 10.0 17.8 0.001 0.005 0.004 14 12 no 0.159 0 0
1 26 VAL QG 7 no 80.0 57.1 1.115 1.953 0.839 34 9 yes 1.123 2 10
1 27 SER QB 70 no 80.0 11.2 0.036 0.319 0.283 8 1 yes 1.058 1 4
1 28 SER QB 81 no 90.0 30.4 0.086 0.282 0.197 6 1 no 0.412 0 0
1 29 SER QB 85 no 100.0 87.5 1.509 1.724 0.215 6 4 yes 1.157 1 1
1 30 LYS QB 68 no 30.0 100.0 0.027 0.027 0.000 9 7 no 0.000 0 0
1 30 LYS QD 101 no 20.0 13.8 0.023 0.163 0.141 3 2 no 0.768 0 1
1 30 LYS QE 94 no 10.0 100.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 30 LYS QG 91 no 90.0 32.3 0.012 0.036 0.025 5 3 no 0.277 0 0
1 31 GLN QB 51 no 100.0 99.5 1.432 1.439 0.006 12 5 no 0.253 0 0
1 31 GLN QE 93 no 100.0 100.0 0.006 0.006 0.000 5 5 no 0.253 0 0
1 31 GLN QG 62 no 80.0 98.2 0.650 0.662 0.012 10 6 no 0.300 0 0
1 32 SER QB 14 no 60.0 16.2 0.096 0.596 0.500 27 10 yes 1.046 1 7
1 33 CYS QB 12 no 60.0 62.4 0.082 0.131 0.049 29 9 no 0.431 0 0
1 34 LEU QB 10 no 100.0 96.7 1.236 1.279 0.043 31 12 no 0.346 0 0
1 34 LEU QD 1 no 90.0 89.0 7.727 8.685 0.958 56 27 yes 1.865 3 5
1 35 VAL QG 4 no 100.0 100.0 6.852 6.853 0.001 36 10 no 0.104 0 0
1 37 PHE QB 49 no 40.0 100.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 38 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 11 4 no 0.017 0 0
1 39 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 40 ASN QB 77 no 60.0 47.8 0.057 0.119 0.062 7 4 no 0.420 0 0
1 40 ASN QD 100 no 80.0 100.0 0.125 0.125 0.000 3 2 no 0.000 0 0
1 41 SER QB 69 no 70.0 69.1 0.017 0.024 0.007 8 1 no 0.270 0 0
1 42 LYS QB 58 no 40.0 68.6 0.021 0.031 0.010 11 8 no 0.302 0 0
1 42 LYS QD 74 no 10.0 100.0 0.001 0.001 0.000 8 6 no 0.000 0 0
1 42 LYS QE 63 no 40.0 14.3 0.032 0.220 0.189 10 8 no 0.788 0 2
1 42 LYS QG 48 no 80.0 98.4 0.186 0.189 0.003 13 10 no 0.097 0 0
1 43 TYR QB 46 no 90.0 100.0 0.082 0.082 0.000 13 3 no 0.000 0 0
1 44 TRP QB 36 no 100.0 53.7 0.050 0.093 0.043 16 5 no 0.000 0 0
1 45 VAL QG 6 no 100.0 99.8 2.121 2.125 0.004 35 16 no 0.097 0 0
1 46 LEU QB 61 no 60.0 32.7 0.063 0.193 0.130 10 4 no 0.185 0 0
1 46 LEU QD 33 no 50.0 23.7 0.034 0.142 0.108 17 10 no 0.638 0 1
1 47 TRP QB 66 no 100.0 0.0 0.000 1.032 1.032 9 2 no 0.000 0 0
1 48 LYS QB 67 no 60.0 5.6 0.003 0.060 0.057 9 6 no 0.638 0 1
1 48 LYS QD 52 no 0.0 0.0 0.000 0.029 0.029 12 10 no 0.482 0 0
1 48 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 48 LYS QG 30 no 90.0 9.5 0.018 0.193 0.175 18 14 yes 1.016 1 2
1 49 ASP QB 27 no 100.0 100.0 0.498 0.498 0.000 18 10 no 0.022 0 0
1 50 ILE QG 15 no 90.0 100.0 0.017 0.017 0.000 24 4 no 0.000 0 0
1 51 GLN QB 32 no 40.0 30.4 0.250 0.821 0.571 17 10 no 0.752 0 1
1 51 GLN QE 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 52 HIS QB 80 no 100.0 100.0 0.058 0.058 0.000 6 0 no 0.595 0 1
1 55 VAL QG 50 no 90.0 97.6 1.554 1.592 0.038 12 5 no 0.500 0 1
1 56 PRO QB 98 no 60.0 100.0 0.125 0.125 0.000 4 2 no 0.000 0 0
1 56 PRO QD 54 no 100.0 99.3 0.331 0.333 0.002 11 4 no 0.085 0 0
1 56 PRO QG 97 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 57 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.009 0 0
1 58 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLY QA 96 no 90.0 42.9 0.004 0.010 0.006 4 2 no 0.000 0 0
2 5 VAL QG 83 yes 80.0 43.8 0.365 0.834 0.469 6 3 yes 1.992 1 2
2 7 LYS QB 89 no 50.0 65.7 0.277 0.421 0.145 5 3 no 0.805 0 2
2 7 LYS QD 107 no 40.0 47.7 0.002 0.005 0.003 1 1 no 0.119 0 0
2 7 LYS QE 87 no 70.0 15.1 0.082 0.544 0.462 6 5 no 0.154 0 0
2 7 LYS QG 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 8 PRO QB 40 no 10.0 20.8 0.000 0.000 0.000 16 15 no 0.043 0 0
2 8 PRO QD 64 no 80.0 57.5 0.195 0.340 0.145 10 10 no 0.805 0 2
2 8 PRO QG 39 no 70.0 99.0 0.027 0.027 0.000 16 15 no 0.043 0 0
2 9 HIS QB 76 yes 80.0 14.1 0.165 1.167 1.002 7 1 yes 2.386 3 4
2 10 ARG QB 65 no 90.0 97.5 0.301 0.309 0.008 9 2 no 0.221 0 0
2 10 ARG QD 86 no 70.0 83.1 0.833 1.002 0.170 6 5 yes 1.069 1 3
2 10 ARG QG 99 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 11 TYR QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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