Refine_method,Refine_details,Software_ID,Software_label,Sf_ID,Entry_ID,Conformer_family_coord_set_ID DGSA-distance geometry simulated annealing,,,,31594,15582,1 ,,2,CYANA,40590,16041,1 simulated annealing,,,,115419,20001,1 torsion angle dynamics,,,,115439,20002,1 simulated annealing,"Distance restraints were obtained from the combination of NOESY and ROESY experiments (tmix= 300ms) for enkephalin in water, PC and GM1 containing PC bicelles. Backbone torsion angle constants extracted from DQF-COSY were used for two residues Phe4 and Leu5. Two hundred and fifty structures were generated from the random starting conformation using the standard simulated annealing protocol (anneal.py)of XPLOR-NIH.The highest temperature that was achieved during the SA (simulated annealing) protocol was 3000 K, and the final lowest temperature that was achieved, was 12.5 K. A repel constant of 1.2 was used. The top structures from the SA were further refined using the refinement protocol of XPLOR-NIH (refine.py). Several rounds of structure calculations were carried out, and depending on the NOE violations, the distance constraints were adjusted.",,,115456,20003,1 simulated annealing,"Distance restraints were obtained from the combination of NOESY and ROESY experiments (tmix= 300ms) for enkephalin in water, PC and GM1 containing PC bicelles. Backbone torsion angle constants extracted from DQF-COSY were used for two residues Phe4 and Leu5. Two hundred and fifty structures were generated from the random starting conformation using the standard simulated annealing protocol (anneal.py)of XPLOR-NIH.The highest temperature that was achieved during the SA (simulated annealing) protocol was 3000 K, and the final lowest temperature that was achieved, was 12.5 K. A repel constant of 1.2 was used. The top structures from the SA were further refined using the refinement protocol of XPLOR-NIH (refine.py). Several rounds of structure calculations were carried out, and depending on the NOE violations, the distance constraints were adjusted.",,,115474,20004,1 simulated annealing,"Distance restraints were obtained from the combination of NOESY and ROESY experiments (tmix= 300ms) for enkephalin in water, PC and GM1 containing PC bicelles. Backbone torsion angle constants extracted from DQF-COSY were used for two residues Phe4 and Leu5. Two hundred and fifty structures were generated from the random starting conformation using the standard simulated annealing protocol (anneal.py)of XPLOR-NIH.The highest temperature that was achieved during the SA (simulated annealing) protocol was 3000 K, and the final lowest temperature that was achieved, was 12.5 K. A repel constant of 1.2 was used. The top structures from the SA were further refined using the refinement protocol of XPLOR-NIH (refine.py). Several rounds of structure calculations were carried out, and depending on the NOE violations, the distance constraints were adjusted.",,,115492,20005,1 torsion angle dynamics,,,,115512,20007,1 torsion angle dynamics,,,,115531,20008,1 DGSA-distance geometry simulated annealing,,,,115579,20010,1 torsion angle dynamics,,,,115598,20011,1 molecular dynamics,,,,115615,20012,1 molecular dynamics,,,,115632,20013,1 STRUCTURES WERE CALCULATED BY TORSION ANGLE DYNAMICS AND SIMULATED ANNEALING,"THE ENSEMBLE OF STRUCTURES IS BASED ON A TOTAL OF 166 CONFORMATIONAL RESTRAINING CONSTRAINTS, 158 ARE NOE-DERIVED DISTANCE CONSTRAINTS, 8 ARE DIHEDRAL ANGLE CONSTRAINTS.",,,115653,20014,1 Energy minimization,,,,115676,20015,1 minimization,"XPLOR, CHARMM22 forcefield",,,115693,20016,1 torsion angle dynamics,DYANA,,,115693,20016,1 minimization,XPLOR-NIH with CHARMM22 forcefield,,,115711,20017,1 torsion angle dynamics,DYANA,,,115711,20017,1 minimization,XPLOR-NIH with CHARMM22 forcefield,,,115729,20018,1 torsion angle dynamics,DYANA,,,115729,20018,1 Energy minimization,,,,115753,20019,1 Energy minimization,,,,115789,20020,1 DGSA-distance geometry simulated annealing,,,,115807,20022,1 simulated annealing,,,,115832,20023,1 simulated annealing,,,,115851,20024,1 torsion angle dynamics,,,,115851,20024,1 simulated annealing,,,,115872,20025,1 TORSION ANGLE DYNAMICS,,,,115889,20026,1 torsion angle dynamics,,,,115915,20027,1 simulated annealing,,,,115932,20028,1 simulated annealing,,,,115955,20029,1 simulated annealing,,,,115992,20030,1 simulated annealing,,,,116016,20031,1 energy minimization,CNS (energy minimization was performed in the presence of the ester bond),,,116038,20032,1 torsion angle dynamics,CYANA (distance restraints were used to mimick the ester bond),,,116038,20032,1 simulated annealing,,,,116064,20033,1 torsion angle dynamics,,,,116064,20033,1 DGSA-distance geometry simulated annealing,,,,116083,20034,1 DGSA-distance geometry simulated annealing,,,,116099,20036,1 DGSA-distance geometry simulated annealing,,,,116116,20037,1 DGSA-distance geometry simulated annealing,,,,116133,20038,1 DGSA-distance geometry simulated annealing,,,,116150,20039,1 DGSA-distance geometry simulated annealing,,,,116169,20040,1 DGSA-distance geometry simulated annealing,,,,116187,20041,1 DGSA-distance geometry simulated annealing,,,,116205,20042,1 DGSA-distance geometry simulated annealing,,,,116223,20043,1 simulated annealing,,,,116245,20044,1 molecular dynamics,,,,116265,20045,1 simulated annealing,,,,116265,20045,1 molecular dynamics,,,,116285,20046,1 simulated annealing,,,,116285,20046,1 simulated annealing,,,,116306,20047,1 simulated annealing,,,,116332,20048,1 simulated annealing,,,,116359,20049,1 torsion angle dynamics,,,,116379,20050,1 simulated annealing,,,,116399,20051,1 torsion angle dynamics,,,,116399,20051,1 torsion angle dynamics,,,,116419,20052,1 torsion angle dynamics,Cyana-2.1 with torsion angle dynamics method was used. Structure ensemble was selected using least target function value criteria,,,116438,20053,1 molecular dynamics,,,,116461,20054,1 molecular dynamics,,,,116484,20055,1 DGSA-distance geometry simulated annealing,,,,116500,20056,1 DGSA-distance geometry simulated annealing,,,,116516,20057,1 DGSA-distance geometry simulated annealing,,,,116532,20058,1 DGSA-distance geometry simulated annealing,,,,116548,20059,1 DGSA-distance geometry simulated annealing,,,,116577,20060,1 DGSA-distance geometry simulated annealing,,,,116593,20061,1 torsion angle dynamics,,,,116609,20062,1 simulated annealing,,,,116627,20063,1 DGSA-distance geometry simulated annealing,,,,116643,20064,1 DGSA-distance geometry simulated annealing,,,,116660,20065,1 DGSA-distance geometry simulated annealing,,,,116677,20066,1 DGSA-distance geometry simulated annealing,,,,116693,20067,1 DGSA-distance geometry simulated annealing,,,,116709,20068,1 DGSA-distance geometry simulated annealing,,,,116727,20069,1 DGSA-distance geometry simulated annealing,,,,116745,20070,1 simulated annealing,,,,116762,20071,1 simulated annealing,,,,116779,20072,1 simulated annealing,,,,116796,20073,1 torsion angle dynamics,,,,116812,20074,1 DGSA-distance geometry simulated annealing,,,,116830,20075,1 simulated annealing,,,,116848,20076,1 torsion angle dynamics,,,,116868,20078,1 simulated annealing,,,,116890,20079,1 simulated annealing,"NOE intensities obtained at 200 ms mixing time were converted into semi-quantitative distance restrains. The upper limits of the distances restrains thus obtained were 2.8, 3.4 and 5.0 Ǻ (strong, medium, and weak NOE, respectively). Structure calculations were performed using the Xplor-NIH software, version 2.14.0 . Starting with an extended conformation, 100 structures were generated using a simulated annealing protocol. This was followed by 15000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 14000 steps in the first slow-cool annealing stage.",,,116910,20080,1 simulated annealing,,,,116929,20081,1 simulated annealing,,,,116953,20082,1 simulated annealing,"NOE intensities obtained at 200 ms mixing time were converted into semi-quantitative distance restrains. The upper limits of the distances restrains thus obtained were 2.8, 3.4 and 5.0 Ǻ (strong, medium, and weak NOE, respectively). Structure calculations were performed using the Xplor-NIH software, version 2.14.0 . Starting with an extended conformation, 100 structures were generated using a simulated annealing protocol. This was followed by 15000 steps of simulated annealing at 1000 K and a subsequent decrease in temperature in 14000 steps in the first slow-cool annealing stage.",,,116977,20084,1 torsion angle dynamics,,,,116997,20085,1 simulated annealing,,,,117014,20086,1 simulated annealing,,,,117033,20087,1 simulated annealing,,,,117052,20088,1 simulated annealing,,,,117071,20089,1 simulated annealing,,,,117088,20090,1 torsion angle dynamics,,,,117105,20091,1 simulated annealing,,,,117124,20092,1 torsion angle dynamics,,,,117141,20093,1 distance geometry,,,,117158,20094,1 distance geometry,,,,117175,20095,1 distance geometry,,,,117192,20098,1 torsion angle dynamics,,,,117209,20101,1 torsion angle dynamics,,,,117227,20102,1 torsion angle dynamics,,,,117247,20103,1 torsion angle dynamics,,,,117267,20104,1 simulated annealing,,,,117283,20105,1 simulated annealing,,,,117303,20107,1 DGSA-distance geometry simulated annealing,,,,117321,20108,1 distance geometry,,,,117337,20109,1 distance geometry,,,,117357,20110,1 DGSA-distance geometry simulated annealing,,,,117378,20111,1 distance geometry,,,,117394,20112,1 simulated_annealing,torsion angle dynamics with DYANA followed by energy minimization with X-PLOR_NIH,,,117418,20113,1 simulated annealing,,,,117434,20114,1 simulated annealing,xplor,,,117450,20115,1 simulated annealing,SA,,,117466,20116,1 simulated annealing,using XPLOR NIH,,,117483,20117,1 distance geometry,,,,117500,20118,1 molecular dynamics,,,,117516,20119,1 simulated annealing,,,,117547,20121,1 matrix relaxation,,,,117547,20121,1 DGSA-distance geometry simulated annealing,,,,117566,20122,1 energy minimization,,,,117566,20122,1 DGSA-distance geometry simulated annealing,,,,117583,20123,1 DGSA-distance geometry simulated annealing,,,,117600,20124,1 DGSA-distance geometry simulated annealing,,,,117616,20125,1 DGSA-distance geometry simulated annealing,,,,117636,20126,1 simulated annealing,,,,117653,20127,1 simulated annealing,,,,118149,21000,1 torsion angle dynamics,,,,118204,21006,1 torsion angle dynamics,,,,118224,21007,1 DGSA-distance geometry simulated annealing,,,,118240,21008,1 torsion angle dynamics,"NOE scale factors of 150, 150, 150, and 75 for the high temperature annealing, first and second slow-cooling periods, and energy minimization, respectively; and temperature steps of 250 and 25 K in the first and second slow-cooling periods, respectively.",,,118259,21009,1 torsion angle dynamics,"NOE scale factors of 150, 150, 150, and 75 for the high temperature annealing, first and second slow-cooling periods, and energy minimization, respectively; and temperature steps of 250 and 25 K in the first and second slow-cooling periods, respectively.",,,118278,21010,1