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 |
|
|
624946 |
5xee   |
36071 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5xee
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 4.4
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 14.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 21.598
_Stereo_assign_list.Total_e_high_states 257.819
_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 87 no 70.0 83.1 0.564 0.679 0.115 2 0 no 0.585 0 4
1 3 GLN QG 86 no 85.0 89.8 0.527 0.587 0.060 2 0 no 0.720 0 2
1 4 SER QB 112 no 100.0 98.8 0.787 0.797 0.010 1 0 no 0.295 0 0
1 5 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QB 110 no 50.0 100.0 0.433 0.433 0.000 1 0 no 0.028 0 0
1 9 LYS QB 14 no 100.0 88.1 2.109 2.395 0.286 9 0 yes 0.671 0 10
1 9 LYS QD 109 no 75.0 99.1 0.148 0.149 0.001 1 0 no 0.162 0 0
1 9 LYS QE 108 no 20.0 60.4 0.112 0.185 0.073 1 0 no 0.718 0 3
1 10 TYR QB 33 no 100.0 92.6 3.627 3.915 0.288 6 0 no 0.457 0 0
1 11 TYR QB 68 no 100.0 100.0 0.030 0.030 0.000 3 0 no 0.227 0 0
1 13 LEU QB 8 no 100.0 95.2 3.816 4.007 0.191 13 1 no 0.578 0 1
1 13 LEU QD 5 no 100.0 87.4 10.571 12.096 1.525 16 2 yes 0.692 0 38
1 14 GLU QB 67 no 100.0 94.2 0.684 0.726 0.042 3 0 no 0.298 0 0
1 14 GLU QG 85 no 75.0 86.4 0.048 0.056 0.008 2 0 no 0.339 0 0
1 15 GLU QB 66 no 100.0 98.9 1.274 1.288 0.014 3 0 no 0.266 0 0
1 15 GLU QG 84 no 65.0 88.6 2.151 2.426 0.275 2 0 no 0.657 0 12
1 19 HIS QB 83 no 100.0 83.0 0.391 0.471 0.080 2 0 no 0.482 0 0
1 20 LYS QB 107 no 55.0 99.9 0.403 0.403 0.000 1 0 no 0.091 0 0
1 20 LYS QD 106 no 35.0 93.1 0.466 0.500 0.035 1 0 no 0.460 0 0
1 20 LYS QG 105 no 15.0 99.9 0.029 0.029 0.000 1 0 no 0.021 0 0
1 21 ASP QB 51 no 100.0 90.0 1.515 1.683 0.168 4 0 no 0.609 0 5
1 22 SER QB 50 no 95.0 96.6 0.235 0.243 0.008 4 0 no 0.406 0 0
1 23 LYS QB 53 no 100.0 90.5 3.455 3.819 0.364 4 1 no 0.390 0 0
1 23 LYS QD 82 no 85.0 57.0 0.081 0.143 0.061 2 0 no 0.723 0 2
1 23 LYS QG 32 no 100.0 91.6 4.867 5.314 0.447 6 0 no 0.611 0 11
1 24 SER QB 81 no 60.0 94.8 0.170 0.180 0.009 2 0 no 0.434 0 0
1 26 TRP QB 24 no 100.0 73.6 0.865 1.175 0.310 7 0 yes 0.654 0 17
1 27 VAL QG 9 no 100.0 97.4 12.475 12.802 0.327 13 4 yes 0.663 0 11
1 29 LEU QB 65 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 29 LEU QD 36 no 100.0 97.5 5.921 6.076 0.155 6 1 no 0.759 0 5
1 30 HIS QB 80 no 95.0 85.6 0.204 0.238 0.034 2 0 no 0.417 0 0
1 31 HIS QB 49 no 85.0 69.3 0.385 0.555 0.171 4 0 no 0.632 0 4
1 32 LYS QB 31 no 100.0 97.7 0.869 0.889 0.020 6 0 no 0.555 0 1
1 32 LYS QD 64 no 95.0 95.4 0.784 0.821 0.038 3 0 no 0.690 0 2
1 32 LYS QE 104 no 95.0 100.0 0.325 0.325 0.000 1 0 no 0.000 0 0
1 32 LYS QG 103 yes 95.0 51.4 0.107 0.209 0.101 1 0 yes 1.425 1 1
1 33 VAL QG 1 no 100.0 93.9 14.881 15.848 0.967 24 4 yes 0.623 0 29
1 34 TYR QB 23 no 100.0 99.1 5.148 5.193 0.044 7 0 no 0.495 0 0
1 35 ASP QB 7 no 100.0 83.7 2.633 3.146 0.512 13 0 yes 0.728 0 18
1 36 LEU QB 19 no 100.0 91.9 4.604 5.012 0.408 8 1 no 0.560 0 6
1 36 LEU QD 2 no 100.0 97.6 18.632 19.094 0.462 22 2 no 0.632 0 9
1 38 LYS QB 30 no 100.0 62.1 0.640 1.030 0.390 6 0 yes 0.718 0 17
1 38 LYS QE 29 no 95.0 84.7 3.728 4.400 0.673 6 0 yes 0.697 0 30
1 38 LYS QG 63 no 100.0 82.8 0.436 0.527 0.091 3 0 no 0.642 0 4
1 39 PHE QB 22 no 100.0 95.1 1.278 1.344 0.066 7 0 no 0.391 0 0
1 40 LEU QB 21 no 100.0 94.3 6.655 7.056 0.401 7 0 no 0.657 0 6
1 40 LEU QD 3 no 100.0 91.2 14.052 15.402 1.350 21 4 yes 0.740 0 40
1 41 GLU QB 102 no 100.0 100.0 0.498 0.498 0.000 1 0 no 0.000 0 0
1 41 GLU QG 48 no 100.0 100.0 1.069 1.069 0.000 4 0 no 0.074 0 0
1 42 GLU QB 17 no 100.0 79.7 1.666 2.090 0.424 8 0 no 0.648 0 10
1 42 GLU QG 79 no 85.0 41.8 0.038 0.091 0.053 2 0 no 0.495 0 0
1 43 PHE QB 78 no 100.0 96.1 0.339 0.352 0.014 2 0 no 0.291 0 0
1 44 PRO QG 101 no 60.0 36.8 0.100 0.272 0.172 1 0 no 0.667 0 8
1 45 GLY QA 47 no 95.0 94.0 0.003 0.003 0.000 4 0 no 0.033 0 0
1 46 GLY QA 40 no 100.0 99.9 2.622 2.623 0.002 5 0 no 0.127 0 0
1 47 GLU QB 52 no 55.0 9.2 0.020 0.222 0.201 4 1 no 0.611 0 4
1 47 GLU QG 100 no 35.0 100.0 0.060 0.060 0.000 1 0 no 0.000 0 0
1 48 GLU QG 113 no 20.0 100.0 0.019 0.019 0.000 1 1 no 0.000 0 0
1 49 VAL QG 11 no 100.0 98.7 9.093 9.215 0.122 11 5 no 0.433 0 0
1 50 LEU QB 37 no 100.0 68.1 1.718 2.523 0.805 6 2 yes 0.655 0 18
1 50 LEU QD 4 no 100.0 98.6 16.012 16.232 0.220 17 4 no 0.577 0 2
1 51 ARG QB 54 no 25.0 37.9 0.140 0.370 0.230 4 2 no 0.505 0 3
1 52 GLU QB 99 no 55.0 100.0 0.319 0.319 0.000 1 0 no 0.000 0 0
1 55 GLY QA 46 no 100.0 72.3 0.312 0.431 0.120 4 0 no 0.674 0 2
1 56 GLY QA 77 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.172 0 0
1 57 ASP QB 35 no 100.0 92.0 4.901 5.327 0.426 6 1 no 0.461 0 0
1 60 GLU QB 98 no 100.0 99.6 1.398 1.403 0.005 1 0 no 0.164 0 0
1 60 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 61 ASN QB 34 yes 95.0 77.6 0.144 0.186 0.042 6 1 no 0.335 0 0
1 61 ASN QD 16 no 100.0 67.2 2.509 3.735 1.227 9 2 yes 0.772 0 42
1 62 PHE QB 76 no 55.0 77.5 0.714 0.921 0.207 2 0 no 0.613 0 6
1 63 GLU QB 62 no 100.0 86.5 1.374 1.588 0.215 3 0 no 0.596 0 8
1 63 GLU QG 96 no 100.0 100.0 0.067 0.067 0.000 1 0 no 0.000 0 0
1 64 ASP QB 61 no 100.0 100.0 0.705 0.705 0.000 3 0 no 0.015 0 0
1 65 VAL QG 12 no 100.0 97.5 4.801 4.923 0.122 10 1 no 0.455 0 0
1 66 GLY QA 28 no 100.0 99.6 2.808 2.820 0.013 6 0 no 0.281 0 0
1 67 PHE QB 45 yes 95.0 71.8 0.430 0.599 0.169 4 0 no 0.913 0 4
1 70 ASP QB 44 yes 95.0 58.1 0.301 0.519 0.218 4 0 yes 1.861 1 2
1 72 ARG QB 60 no 100.0 100.0 0.098 0.098 0.000 3 0 no 0.000 0 0
1 72 ARG QD 75 no 100.0 94.3 2.044 2.166 0.123 2 0 no 0.501 0 1
1 72 ARG QG 74 no 100.0 98.1 3.803 3.877 0.074 2 0 no 0.416 0 0
1 73 GLU QB 59 no 100.0 92.1 1.432 1.556 0.124 3 0 no 0.459 0 0
1 73 GLU QG 58 no 90.0 33.6 0.013 0.040 0.027 3 0 no 0.361 0 0
1 74 LEU QB 43 no 100.0 93.8 0.663 0.707 0.044 4 0 no 0.441 0 0
1 74 LEU QD 27 no 70.0 77.4 1.358 1.755 0.397 6 0 no 0.620 0 12
1 76 LYS QE 95 no 85.0 98.4 0.740 0.752 0.012 1 0 no 0.339 0 0
1 77 LYS QD 57 no 100.0 84.1 1.040 1.236 0.196 3 0 no 0.545 0 4
1 77 LYS QE 94 no 95.0 69.5 0.681 0.979 0.298 1 0 yes 0.738 0 15
1 77 LYS QG 42 no 95.0 62.4 0.641 1.026 0.385 4 0 no 0.608 0 17
1 78 TYR QB 18 no 100.0 97.8 1.865 1.907 0.043 8 1 no 0.210 0 0
1 79 ILE QG 93 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 81 GLY QA 13 no 100.0 84.9 2.890 3.403 0.513 9 0 no 0.640 0 6
1 82 GLU QB 39 no 100.0 76.2 1.149 1.508 0.359 5 0 yes 0.629 0 13
1 82 GLU QG 20 no 100.0 88.6 3.251 3.671 0.420 7 0 no 0.569 0 5
1 83 LEU QB 10 no 100.0 84.5 5.028 5.949 0.921 11 0 yes 0.675 0 39
1 83 LEU QD 6 no 100.0 93.8 3.983 4.249 0.265 14 4 no 0.654 0 3
1 84 HIS QB 26 no 100.0 100.0 1.718 1.719 0.000 6 0 no 0.057 0 0
1 85 PRO QB 92 no 100.0 100.0 0.008 0.008 0.000 1 0 no 0.208 0 0
1 85 PRO QD 25 yes 100.0 86.2 0.439 0.510 0.070 6 0 no 0.468 0 0
1 85 PRO QG 56 no 100.0 89.3 1.814 2.032 0.218 3 0 no 0.556 0 4
1 86 ASP QB 73 no 100.0 77.3 0.291 0.376 0.085 2 0 no 0.355 0 0
1 87 ASP QB 38 no 100.0 92.7 1.423 1.536 0.112 5 0 no 0.550 0 1
1 88 ARG QB 15 no 100.0 92.6 5.113 5.524 0.410 9 1 no 0.539 0 5
1 88 ARG QD 55 no 95.0 98.7 1.602 1.623 0.022 3 0 no 0.488 0 0
1 88 ARG QG 41 no 100.0 80.1 0.972 1.214 0.242 4 0 no 0.512 0 1
1 89 SER QB 72 no 100.0 93.6 0.610 0.652 0.042 2 0 no 0.258 0 0
1 90 LYS QD 71 no 100.0 96.2 1.157 1.203 0.046 2 0 no 0.562 0 1
1 91 ILE QG 70 no 70.0 21.2 0.102 0.480 0.378 2 0 no 0.692 0 10
1 93 LYS QD 91 no 45.0 74.1 0.023 0.031 0.008 1 0 no 0.285 0 0
1 93 LYS QG 69 no 95.0 93.4 0.732 0.784 0.052 2 0 no 0.573 0 3
1 94 PRO QG 90 no 100.0 96.0 1.882 1.961 0.078 1 0 no 0.612 0 3
1 98 LEU QB 89 no 70.0 97.5 0.274 0.281 0.007 1 0 no 0.349 0 0
1 98 LEU QD 88 no 35.0 63.4 0.073 0.115 0.042 1 0 no 0.570 0 1
stop_
save_
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