Amber8 Module: ptraj ASN LEU TYR ILE GLN TRP LEU LYS ASP GLY GLY PRO SER SER GLY ARG PRO PRO PRO SER Successfully completed readParm. PTRAJ: Processing input file... Input is from standard input PTRAJ: trajin equil_1-10.binpos PTRAJ: donor mask :GLN@OE1 Mask [:GLN@OE1] represents 1 atoms PTRAJ: donor mask :GLN@NE2 Mask [:GLN@NE2] represents 1 atoms PTRAJ: donor mask :ASN@OD1 Mask [:ASN@OD1] represents 1 atoms PTRAJ: donor mask :ASN@ND2 Mask [:ASN@ND2] represents 1 atoms PTRAJ: donor mask :TYR@OH Mask [:TYR@OH] represents 1 atoms PTRAJ: donor mask :ASP@OD1 Mask [:ASP@OD1] represents 1 atoms PTRAJ: donor mask :ASP@OD2 Mask [:ASP@OD2] represents 1 atoms PTRAJ: donor mask :GLU@OD1 Mask [:GLU@OD1] represents 2 atoms PTRAJ: donor mask :GLU@OD2 Mask [:GLU@OD2] represents 1 atoms PTRAJ: donor mask :SER@OG Mask [:SER@OG] represents 3 atoms PTRAJ: donor mask :THR@OG1 Mask [:THR@OG1] represents 0 atoms !!!NO ATOMS DETECTED!!! WARNING in ptraj, donor: No atoms selected (:THR@OG1), ignoring... PTRAJ: donor mask :HIS@ND1 Mask [:HIS@ND1] represents 0 atoms !!!NO ATOMS DETECTED!!! WARNING in ptraj, donor: No atoms selected (:HIS@ND1), ignoring... PTRAJ: donor mask :HIE@ND1 Mask [:HIE@ND1] represents 0 atoms !!!NO ATOMS DETECTED!!! WARNING in ptraj, donor: No atoms selected (:HIE@ND1), ignoring... PTRAJ: donor mask :HID@NE2 Mask [:HID@NE2] represents 1 atoms PTRAJ: acceptor mask :ASN@ND2 :ASN@HD21 Mask [:ASN@ND2] represents 1 atoms Mask [:ASN@HD21] represents 1 atoms PTRAJ: acceptor mask :ASN@ND2 :ASN@HD22 Mask [:ASN@ND2] represents 1 atoms Mask [:ASN@HD22] represents 1 atoms PTRAJ: acceptor mask :TYR@OH :TYR@HH Mask [:TYR@OH] represents 1 atoms Mask [:TYR@HH] represents 1 atoms PTRAJ: acceptor mask :GLN@NE2 :GLN@HE21 Mask [:GLN@NE2] represents 1 atoms Mask [:GLN@HE21] represents 1 atoms PTRAJ: acceptor mask :GLN@NE2 :GLN@HE22 Mask [:GLN@NE2] represents 1 atoms Mask [:GLN@HE22] represents 1 atoms PTRAJ: acceptor mask :TRP@NE1 :TRP@HE1 Mask [:TRP@NE1] represents 1 atoms Mask [:TRP@HE1] represents 1 atoms PTRAJ: acceptor mask :LYS@NZ :LYS@HZ1 Mask [:LYS@NZ] represents 1 atoms Mask [:LYS@HZ1] represents 1 atoms PTRAJ: acceptor mask :LYS@NZ :LYS@HZ2 Mask [:LYS@NZ] represents 1 atoms Mask [:LYS@HZ2] represents 1 atoms PTRAJ: acceptor mask :LYS@NZ :LYS@HZ3 Mask [:LYS@NZ] represents 1 atoms Mask [:LYS@HZ3] represents 1 atoms PTRAJ: acceptor mask :SER@OG :SER@HG Mask [:SER@OG] represents 3 atoms Mask [:SER@HG] represents 3 atoms PTRAJ: acceptor mask :THR@OG1 :THR@HG1 Mask [:THR@OG1] represents 0 atoms !!!NO ATOMS DETECTED!!! Mask [:THR@HG1] represents 0 atoms !!!NO ATOMS DETECTED!!! WARNING in ptraj, acceptor: No heavy atom was selected (:THR@OG1), ignoring... WARNING in ptraj, acceptor: No hydrogen atom was selected (:THR@HG1), ignoring... PTRAJ: acceptor mask :ARG@NH2 :ARG@HH21 Mask [:ARG@NH2] represents 1 atoms Mask [:ARG@HH21] represents 1 atoms PTRAJ: acceptor mask :ARG@NH2 :ARG@HH22 Mask [:ARG@NH2] represents 1 atoms Mask [:ARG@HH22] represents 1 atoms PTRAJ: acceptor mask :ARG@NH1 :ARG@HH11 Mask [:ARG@NH1] represents 1 atoms Mask [:ARG@HH11] represents 1 atoms PTRAJ: acceptor mask :ARG@NH1 :ARG@HH12 Mask [:ARG@NH1] represents 1 atoms Mask [:ARG@HH12] represents 1 atoms PTRAJ: acceptor mask :ARG@NE :ARG@HE Mask [:ARG@NE] represents 1 atoms Mask [:ARG@HE] represents 1 atoms PTRAJ: acceptor mask :HIS@NE2 :HIS@HE2 Mask [:HIS@NE2] represents 1 atoms Mask [:HIS@HE2] represents 2 atoms WARNING in ptraj, acceptor: There is not a 1-1 correspondence between the atom selection in the two masks :HIS@NE2 and :HIS@HE2 which contain 1 and 2 atoms respectively. Ignoring... PTRAJ: acceptor mask :HIE@NE2 :HIE@HE2 Mask [:HIE@NE2] represents 1 atoms Mask [:HIE@HE2] represents 2 atoms WARNING in ptraj, acceptor: There is not a 1-1 correspondence between the atom selection in the two masks :HIE@NE2 and :HIE@HE2 which contain 1 and 2 atoms respectively. Ignoring... PTRAJ: acceptor mask :HID@ND1 :HID@HD1 Mask [:HID@ND1] represents 0 atoms !!!NO ATOMS DETECTED!!! Mask [:HID@HD1] represents 2 atoms WARNING in ptraj, acceptor: No heavy atom was selected (:HID@ND1), ignoring... WARNING in ptraj, acceptor: There is not a 1-1 correspondence between the atom selection in the two masks :HID@ND1 and :HID@HD1 which contain 0 and 2 atoms respectively. Ignoring... PTRAJ: acceptor mask :HIP@ND1,NE2 :HIP@HE2,HD1 Mask [:HIP@ND1,NE2] represents 1 atoms Mask [:HIP@HE2,HD1] represents 4 atoms WARNING in ptraj, acceptor: There is not a 1-1 correspondence between the atom selection in the two masks :HIP@ND1,NE2 and :HIP@HE2,HD1 which contain 1 and 4 atoms respectively. Ignoring... PTRAJ: donor mask @O Mask [@O] represents 20 atoms PTRAJ: acceptor mask :2-11,13-16,20@N :2-20@H Mask [:2-11,13-16,20@N] represents 15 atoms Mask [:2-20@H] represents 15 atoms PTRAJ: donor mask @OXT Mask [@OXT] represents 1 atoms PTRAJ: acceptor mask :1@N :1@H1 Mask [:1@N] represents 1 atoms Mask [:1@H1] represents 1 atoms PTRAJ: acceptor mask :1@N :1@H2 Mask [:1@N] represents 1 atoms Mask [:1@H2] represents 1 atoms PTRAJ: acceptor mask :1@N :1@H3 Mask [:1@N] represents 1 atoms Mask [:1@H3] represents 1 atoms PTRAJ: hbond print .05 series hbt FYI: No output trajectory specified (trajout), none will be saved. PTRAJ: Successfully read the input file. Coordinate processing will occur on 50000 frames. Summary of I/O and actions follows: INPUT COORDINATE FILES File (equil_1-10.binpos) is a BINPOS file with 50000 sets OUTPUT COORDINATE FILE NULL entry ACTIONS 1> HBOND saved to series hbt, data will be sorted, intra-residue interactions will NOT be included, Distance cutoff is 3.00 angstroms, angle cutoff is 120.00 degrees Hydrogen bond information will be dumped for occupancies > 0.05 Estimated memory usage for this hbond call: 622.02 MB donors: 31 acceptors: 35 Processing BINPOS file equil_1-10.binpos Set 1 ................................................. Set 50 ................................................. Set 100 ................................................. Set 150 ................................................. Set 200 ................................................. Set 250 ................................................. Set 300 ................................................. Set 350 ................................................. Set 400 ................................................. Set 450 ................................................. Set 500 ................................................. Set 550 ................................................. Set 600 ................................................. Set 650 ................................................. Set 700 ................................................. Set 750 ................................................. Set 800 ................................................. Set 850 ................................................. Set 900 ................................................. Set 950 ................................................. Set 1000 ................................................. Set 1050 ................................................. Set 1100 ................................................. Set 1150 ................................................. Set 1200 ................................................. Set 1250 ................................................. Set 1300 ................................................. Set 1350 ................................................. Set 1400 ................................................. Set 1450 ................................................. Set 1500 ................................................. Set 1550 ................................................. Set 1600 ................................................. Set 1650 ................................................. Set 1700 ................................................. Set 1750 ................................................. Set 1800 ................................................. Set 1850 ................................................. Set 1900 ................................................. Set 1950 ................................................. Set 2000 ................................................. Set 2050 ................................................. Set 2100 ................................................. Set 2150 ................................................. Set 2200 ................................................. Set 2250 ................................................. Set 2300 ................................................. Set 2350 ................................................. Set 2400 ................................................. Set 2450 ................................................. Set 2500 ................................................. Set 2550 ................................................. Set 2600 ................................................. Set 2650 ................................................. Set 2700 ................................................. Set 2750 ................................................. Set 2800 ................................................. Set 2850 ................................................. Set 2900 ................................................. Set 2950 ................................................. Set 3000 ................................................. Set 3050 ................................................. Set 3100 ................................................. Set 3150 ................................................. Set 3200 ................................................. Set 3250 ................................................. Set 3300 ................................................. Set 3350 ................................................. Set 3400 ................................................. Set 3450 ................................................. Set 3500 ................................................. Set 3550 ................................................. Set 3600 ................................................. Set 3650 ................................................. Set 3700 ................................................. Set 3750 ................................................. Set 3800 ................................................. Set 3850 ................................................. Set 3900 ................................................. Set 3950 ................................................. Set 4000 ................................................. Set 4050 ................................................. Set 4100 ................................................. Set 4150 ................................................. Set 4200 ................................................. Set 4250 ................................................. Set 4300 ................................................. Set 4350 ................................................. Set 4400 ................................................. 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Set 5250 ................................................. Set 5300 ................................................. Set 5350 ................................................. Set 5400 ................................................. Set 5450 ................................................. Set 5500 ................................................. Set 5550 ................................................. Set 5600 ................................................. Set 5650 ................................................. Set 5700 ................................................. Set 5750 ................................................. Set 5800 ................................................. Set 5850 ................................................. Set 5900 ................................................. Set 5950 ................................................. Set 6000 ................................................. Set 6050 ................................................. Set 6100 ................................................. Set 6150 ................................................. Set 6200 ................................................. Set 6250 ................................................. Set 6300 ................................................. Set 6350 ................................................. Set 6400 ................................................. Set 6450 ................................................. Set 6500 ................................................. Set 6550 ................................................. Set 6600 ................................................. Set 6650 ................................................. Set 6700 ................................................. Set 6750 ................................................. Set 6800 ................................................. Set 6850 ................................................. Set 6900 ................................................. Set 6950 ................................................. Set 7000 ................................................. Set 7050 ................................................. Set 7100 ................................................. Set 7150 ................................................. Set 7200 ................................................. Set 7250 ................................................. Set 7300 ................................................. Set 7350 ................................................. Set 7400 ................................................. Set 7450 ................................................. Set 7500 ................................................. Set 7550 ................................................. Set 7600 ................................................. Set 7650 ................................................. Set 7700 ................................................. Set 7750 ................................................. Set 7800 ................................................. Set 7850 ................................................. Set 7900 ................................................. Set 7950 ................................................. Set 8000 ................................................. Set 8050 ................................................. Set 8100 ................................................. Set 8150 ................................................. Set 8200 ................................................. Set 8250 ................................................. Set 8300 ................................................. Set 8350 ................................................. Set 8400 ................................................. Set 8450 ................................................. Set 8500 ................................................. Set 8550 ................................................. Set 8600 ................................................. Set 8650 ................................................. Set 8700 ................................................. Set 8750 ................................................. Set 8800 ................................................. Set 8850 ................................................. Set 8900 ................................................. Set 8950 ................................................. Set 9000 ................................................. Set 9050 ................................................. Set 9100 ................................................. Set 9150 ................................................. Set 9200 ................................................. Set 9250 ................................................. Set 9300 ................................................. Set 9350 ................................................. Set 9400 ................................................. Set 9450 ................................................. Set 9500 ................................................. Set 9550 ................................................. Set 9600 ................................................. Set 9650 ................................................. Set 9700 ................................................. Set 9750 ................................................. Set 9800 ................................................. Set 9850 ................................................. Set 9900 ................................................. Set 9950 ................................................. Set 10000 ................................................. Set 10050 ................................................. Set 10100 ................................................. Set 10150 ................................................. Set 10200 ................................................. Set 10250 ................................................. Set 10300 ................................................. Set 10350 ................................................. Set 10400 ................................................. Set 10450 ................................................. Set 10500 ................................................. Set 10550 ................................................. Set 10600 ................................................. Set 10650 ................................................. Set 10700 ................................................. Set 10750 ................................................. Set 10800 ................................................. Set 10850 ................................................. Set 10900 ................................................. Set 10950 ................................................. Set 11000 ................................................. Set 11050 ................................................. Set 11100 ................................................. Set 11150 ................................................. Set 11200 ................................................. Set 11250 ................................................. Set 11300 ................................................. Set 11350 ................................................. Set 11400 ................................................. Set 11450 ................................................. Set 11500 ................................................. Set 11550 ................................................. Set 11600 ................................................. Set 11650 ................................................. Set 11700 ................................................. Set 11750 ................................................. Set 11800 ................................................. Set 11850 ................................................. Set 11900 ................................................. Set 11950 ................................................. Set 12000 ................................................. Set 12050 ................................................. Set 12100 ................................................. Set 12150 ................................................. Set 12200 ................................................. Set 12250 ................................................. Set 12300 ................................................. Set 12350 ................................................. Set 12400 ................................................. Set 12450 ................................................. Set 12500 ................................................. Set 12550 ................................................. Set 12600 ................................................. Set 12650 ................................................. Set 12700 ................................................. Set 12750 ................................................. Set 12800 ................................................. Set 12850 ................................................. Set 12900 ................................................. Set 12950 ................................................. Set 13000 ................................................. Set 13050 ................................................. Set 13100 ................................................. Set 13150 ................................................. Set 13200 ................................................. 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Set 14050 ................................................. Set 14100 ................................................. Set 14150 ................................................. Set 14200 ................................................. Set 14250 ................................................. Set 14300 ................................................. Set 14350 ................................................. Set 14400 ................................................. Set 14450 ................................................. Set 14500 ................................................. Set 14550 ................................................. Set 14600 ................................................. Set 14650 ................................................. Set 14700 ................................................. Set 14750 ................................................. Set 14800 ................................................. Set 14850 ................................................. Set 14900 ................................................. Set 14950 ................................................. Set 15000 ................................................. Set 15050 ................................................. Set 15100 ................................................. Set 15150 ................................................. Set 15200 ................................................. Set 15250 ................................................. Set 15300 ................................................. Set 15350 ................................................. Set 15400 ................................................. Set 15450 ................................................. Set 15500 ................................................. Set 15550 ................................................. Set 15600 ................................................. Set 15650 ................................................. Set 15700 ................................................. Set 15750 ................................................. Set 15800 ................................................. Set 15850 ................................................. Set 15900 ................................................. Set 15950 ................................................. Set 16000 ................................................. Set 16050 ................................................. Set 16100 ................................................. Set 16150 ................................................. Set 16200 ................................................. Set 16250 ................................................. Set 16300 ................................................. Set 16350 ................................................. Set 16400 ................................................. 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Set 18850 ................................................. Set 18900 ................................................. Set 18950 ................................................. Set 19000 ................................................. Set 19050 ................................................. Set 19100 ................................................. Set 19150 ................................................. Set 19200 ................................................. Set 19250 ................................................. Set 19300 ................................................. Set 19350 ................................................. Set 19400 ................................................. Set 19450 ................................................. Set 19500 ................................................. Set 19550 ................................................. Set 19600 ................................................. Set 19650 ................................................. Set 19700 ................................................. Set 19750 ................................................. Set 19800 ................................................. Set 19850 ................................................. Set 19900 ................................................. Set 19950 ................................................. Set 20000 ................................................. Set 20050 ................................................. Set 20100 ................................................. Set 20150 ................................................. Set 20200 ................................................. Set 20250 ................................................. Set 20300 ................................................. Set 20350 ................................................. Set 20400 ................................................. Set 20450 ................................................. Set 20500 ................................................. Set 20550 ................................................. Set 20600 ................................................. Set 20650 ................................................. Set 20700 ................................................. Set 20750 ................................................. Set 20800 ................................................. Set 20850 ................................................. Set 20900 ................................................. Set 20950 ................................................. Set 21000 ................................................. Set 21050 ................................................. Set 21100 ................................................. Set 21150 ................................................. Set 21200 ................................................. 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Set 22850 ................................................. Set 22900 ................................................. Set 22950 ................................................. Set 23000 ................................................. Set 23050 ................................................. Set 23100 ................................................. Set 23150 ................................................. Set 23200 ................................................. Set 23250 ................................................. Set 23300 ................................................. Set 23350 ................................................. Set 23400 ................................................. Set 23450 ................................................. Set 23500 ................................................. Set 23550 ................................................. Set 23600 ................................................. Set 23650 ................................................. Set 23700 ................................................. Set 23750 ................................................. Set 23800 ................................................. Set 23850 ................................................. Set 23900 ................................................. Set 23950 ................................................. Set 24000 ................................................. Set 24050 ................................................. Set 24100 ................................................. Set 24150 ................................................. Set 24200 ................................................. Set 24250 ................................................. Set 24300 ................................................. Set 24350 ................................................. Set 24400 ................................................. 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Set 29250 ................................................. Set 29300 ................................................. Set 29350 ................................................. Set 29400 ................................................. Set 29450 ................................................. Set 29500 ................................................. Set 29550 ................................................. Set 29600 ................................................. Set 29650 ................................................. Set 29700 ................................................. Set 29750 ................................................. Set 29800 ................................................. Set 29850 ................................................. Set 29900 ................................................. Set 29950 ................................................. Set 30000 ................................................. Set 30050 ................................................. Set 30100 ................................................. Set 30150 ................................................. Set 30200 ................................................. Set 30250 ................................................. Set 30300 ................................................. Set 30350 ................................................. Set 30400 ................................................. Set 30450 ................................................. Set 30500 ................................................. Set 30550 ................................................. Set 30600 ................................................. Set 30650 ................................................. Set 30700 ................................................. Set 30750 ................................................. Set 30800 ................................................. Set 30850 ................................................. Set 30900 ................................................. Set 30950 ................................................. Set 31000 ................................................. Set 31050 ................................................. Set 31100 ................................................. Set 31150 ................................................. Set 31200 ................................................. Set 31250 ................................................. Set 31300 ................................................. Set 31350 ................................................. Set 31400 ................................................. Set 31450 ................................................. Set 31500 ................................................. Set 31550 ................................................. Set 31600 ................................................. Set 31650 ................................................. Set 31700 ................................................. Set 31750 ................................................. Set 31800 ................................................. Set 31850 ................................................. Set 31900 ................................................. Set 31950 ................................................. Set 32000 ................................................. Set 32050 ................................................. Set 32100 ................................................. Set 32150 ................................................. Set 32200 ................................................. Set 32250 ................................................. Set 32300 ................................................. Set 32350 ................................................. Set 32400 ................................................. 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Set 33250 ................................................. Set 33300 ................................................. Set 33350 ................................................. Set 33400 ................................................. Set 33450 ................................................. Set 33500 ................................................. Set 33550 ................................................. Set 33600 ................................................. Set 33650 ................................................. Set 33700 ................................................. Set 33750 ................................................. Set 33800 ................................................. Set 33850 ................................................. Set 33900 ................................................. Set 33950 ................................................. Set 34000 ................................................. Set 34050 ................................................. Set 34100 ................................................. Set 34150 ................................................. Set 34200 ................................................. Set 34250 ................................................. Set 34300 ................................................. Set 34350 ................................................. Set 34400 ................................................. Set 34450 ................................................. Set 34500 ................................................. Set 34550 ................................................. Set 34600 ................................................. Set 34650 ................................................. Set 34700 ................................................. Set 34750 ................................................. Set 34800 ................................................. Set 34850 ................................................. Set 34900 ................................................. Set 34950 ................................................. Set 35000 ................................................. Set 35050 ................................................. Set 35100 ................................................. Set 35150 ................................................. Set 35200 ................................................. Set 35250 ................................................. Set 35300 ................................................. Set 35350 ................................................. Set 35400 ................................................. Set 35450 ................................................. Set 35500 ................................................. Set 35550 ................................................. Set 35600 ................................................. Set 35650 ................................................. Set 35700 ................................................. Set 35750 ................................................. Set 35800 ................................................. Set 35850 ................................................. Set 35900 ................................................. Set 35950 ................................................. Set 36000 ................................................. Set 36050 ................................................. Set 36100 ................................................. Set 36150 ................................................. Set 36200 ................................................. Set 36250 ................................................. Set 36300 ................................................. Set 36350 ................................................. Set 36400 ................................................. Set 36450 ................................................. Set 36500 ................................................. Set 36550 ................................................. Set 36600 ................................................. Set 36650 ................................................. Set 36700 ................................................. Set 36750 ................................................. Set 36800 ................................................. Set 36850 ................................................. Set 36900 ................................................. Set 36950 ................................................. Set 37000 ................................................. Set 37050 ................................................. Set 37100 ................................................. Set 37150 ................................................. Set 37200 ................................................. Set 37250 ................................................. Set 37300 ................................................. Set 37350 ................................................. Set 37400 ................................................. Set 37450 ................................................. Set 37500 ................................................. Set 37550 ................................................. Set 37600 ................................................. Set 37650 ................................................. Set 37700 ................................................. Set 37750 ................................................. Set 37800 ................................................. Set 37850 ................................................. Set 37900 ................................................. Set 37950 ................................................. Set 38000 ................................................. Set 38050 ................................................. Set 38100 ................................................. Set 38150 ................................................. Set 38200 ................................................. Set 38250 ................................................. Set 38300 ................................................. Set 38350 ................................................. Set 38400 ................................................. Set 38450 ................................................. Set 38500 ................................................. Set 38550 ................................................. Set 38600 ................................................. Set 38650 ................................................. Set 38700 ................................................. Set 38750 ................................................. Set 38800 ................................................. Set 38850 ................................................. Set 38900 ................................................. Set 38950 ................................................. Set 39000 ................................................. Set 39050 ................................................. Set 39100 ................................................. Set 39150 ................................................. Set 39200 ................................................. Set 39250 ................................................. Set 39300 ................................................. Set 39350 ................................................. Set 39400 ................................................. Set 39450 ................................................. Set 39500 ................................................. Set 39550 ................................................. Set 39600 ................................................. Set 39650 ................................................. Set 39700 ................................................. Set 39750 ................................................. Set 39800 ................................................. Set 39850 ................................................. Set 39900 ................................................. Set 39950 ................................................. Set 40000 ................................................. Set 40050 ................................................. Set 40100 ................................................. Set 40150 ................................................. Set 40200 ................................................. Set 40250 ................................................. Set 40300 ................................................. Set 40350 ................................................. Set 40400 ................................................. Set 40450 ................................................. Set 40500 ................................................. Set 40550 ................................................. Set 40600 ................................................. Set 40650 ................................................. Set 40700 ................................................. Set 40750 ................................................. Set 40800 ................................................. Set 40850 ................................................. Set 40900 ................................................. Set 40950 ................................................. Set 41000 ................................................. Set 41050 ................................................. Set 41100 ................................................. Set 41150 ................................................. Set 41200 ................................................. Set 41250 ................................................. Set 41300 ................................................. Set 41350 ................................................. Set 41400 ................................................. Set 41450 ................................................. Set 41500 ................................................. Set 41550 ................................................. Set 41600 ................................................. Set 41650 ................................................. Set 41700 ................................................. Set 41750 ................................................. Set 41800 ................................................. Set 41850 ................................................. Set 41900 ................................................. Set 41950 ................................................. Set 42000 ................................................. Set 42050 ................................................. Set 42100 ................................................. Set 42150 ................................................. Set 42200 ................................................. Set 42250 ................................................. Set 42300 ................................................. Set 42350 ................................................. Set 42400 ................................................. Set 42450 ................................................. Set 42500 ................................................. Set 42550 ................................................. Set 42600 ................................................. Set 42650 ................................................. Set 42700 ................................................. Set 42750 ................................................. Set 42800 ................................................. Set 42850 ................................................. Set 42900 ................................................. Set 42950 ................................................. Set 43000 ................................................. Set 43050 ................................................. Set 43100 ................................................. Set 43150 ................................................. Set 43200 ................................................. Set 43250 ................................................. Set 43300 ................................................. Set 43350 ................................................. Set 43400 ................................................. Set 43450 ................................................. Set 43500 ................................................. Set 43550 ................................................. Set 43600 ................................................. Set 43650 ................................................. Set 43700 ................................................. Set 43750 ................................................. Set 43800 ................................................. Set 43850 ................................................. Set 43900 ................................................. Set 43950 ................................................. Set 44000 ................................................. Set 44050 ................................................. Set 44100 ................................................. Set 44150 ................................................. Set 44200 ................................................. Set 44250 ................................................. Set 44300 ................................................. Set 44350 ................................................. Set 44400 ................................................. Set 44450 ................................................. Set 44500 ................................................. Set 44550 ................................................. Set 44600 ................................................. Set 44650 ................................................. Set 44700 ................................................. Set 44750 ................................................. Set 44800 ................................................. Set 44850 ................................................. Set 44900 ................................................. Set 44950 ................................................. Set 45000 ................................................. Set 45050 ................................................. Set 45100 ................................................. Set 45150 ................................................. Set 45200 ................................................. Set 45250 ................................................. Set 45300 ................................................. Set 45350 ................................................. Set 45400 ................................................. Set 45450 ................................................. Set 45500 ................................................. Set 45550 ................................................. Set 45600 ................................................. Set 45650 ................................................. Set 45700 ................................................. Set 45750 ................................................. Set 45800 ................................................. Set 45850 ................................................. Set 45900 ................................................. Set 45950 ................................................. Set 46000 ................................................. Set 46050 ................................................. Set 46100 ................................................. Set 46150 ................................................. Set 46200 ................................................. Set 46250 ................................................. Set 46300 ................................................. Set 46350 ................................................. Set 46400 ................................................. Set 46450 ................................................. Set 46500 ................................................. Set 46550 ................................................. Set 46600 ................................................. Set 46650 ................................................. Set 46700 ................................................. Set 46750 ................................................. Set 46800 ................................................. Set 46850 ................................................. Set 46900 ................................................. Set 46950 ................................................. Set 47000 ................................................. Set 47050 ................................................. Set 47100 ................................................. Set 47150 ................................................. Set 47200 ................................................. Set 47250 ................................................. Set 47300 ................................................. Set 47350 ................................................. Set 47400 ................................................. Set 47450 ................................................. Set 47500 ................................................. Set 47550 ................................................. Set 47600 ................................................. Set 47650 ................................................. Set 47700 ................................................. Set 47750 ................................................. Set 47800 ................................................. Set 47850 ................................................. Set 47900 ................................................. Set 47950 ................................................. Set 48000 ................................................. Set 48050 ................................................. Set 48100 ................................................. Set 48150 ................................................. Set 48200 ................................................. Set 48250 ................................................. Set 48300 ................................................. Set 48350 ................................................. Set 48400 ................................................. Set 48450 ................................................. Set 48500 ................................................. Set 48550 ................................................. Set 48600 ................................................. Set 48650 ................................................. Set 48700 ................................................. Set 48750 ................................................. Set 48800 ................................................. Set 48850 ................................................. Set 48900 ................................................. Set 48950 ................................................. Set 49000 ................................................. Set 49050 ................................................. Set 49100 ................................................. Set 49150 ................................................. Set 49200 ................................................. Set 49250 ................................................. Set 49300 ................................................. Set 49350 ................................................. Set 49400 ................................................. Set 49450 ................................................. Set 49500 ................................................. Set 49550 ................................................. Set 49600 ................................................. Set 49650 ................................................. Set 49700 ................................................. Set 49750 ................................................. Set 49800 ................................................. Set 49850 ................................................. Set 49900 ................................................. Set 49950 ................................................. Set 50000 PTRAJ: Successfully read in 50000 sets and processed 50000 sets. Dumping accumulated results (if any) HBOND SUMMARY: Data was saved to series hbt, data was sorted, intra-residue interactions are NOT included, Distance cutoff is 3.00 angstroms, angle cutoff is 120.00 degrees Hydrogen bond information dumped for occupancies > 0.05 Dumping schematic of time series after each h-bond, key follows: | . - o x * @ | 0-5% 5-20% 20-40% 40-60% 60-80% 80-95% 95-100% occupancy DONOR ACCEPTORH ACCEPTOR atom# :res@atom atom# :res@atom atom# :res@atom %occupied distance angle lifetime maxocc | 197 :12@O | 228 :16@H 227 :16@N | 25.83 2.871 ( 0.08) 22.38 (12.37) 2.2 ( 1.9) 30 | oooo-..| | 197 :12@O | 221 :15@H 220 :15@N | 25.68 2.889 ( 0.08) 28.88 (11.51) 1.5 ( 0.9) 9 |--.------.| | 56 :3@O | 118 :7@H 117 :7@N | 25.11 2.887 ( 0.08) 21.18 (11.42) 1.7 ( 1.2) 14 | .---o---| | 167 :9@OD2 | 248 :16@HH22 246 :16@NH2 | 23.84 2.818 ( 0.09) 25.29 (10.08) 3.9 ( 3.8) 35 | ..xo.o-| | 167 :9@OD2 | 245 :16@HH12 243 :16@NH1 | 21.40 2.825 ( 0.09) 27.16 ( 9.58) 3.1 ( 2.9) 32 | ..x-.--| | 116 :6@O | 171 :10@H 170 :10@N | 21.21 2.880 ( 0.08) 27.43 (13.53) 1.7 ( 1.4) 28 | .-------| | 250 :16@O | 104 :6@HE1 103 :6@NE1 | 19.92 2.850 ( 0.09) 22.71 (11.50) 2.9 ( 2.4) 19 | -o-x- | | 92 :5@O | 159 :9@H 158 :9@N | 17.78 2.887 ( 0.08) 24.55 (12.88) 1.5 ( 0.9) 10 | .-----..| | 166 :9@OD1 | 248 :16@HH22 246 :16@NH2 | 16.96 2.813 ( 0.10) 25.17 (10.07) 4.1 ( 4.1) 52 | .o .o-.| | 35 :2@O | 77 :5@H 76 :5@N | 16.38 2.897 ( 0.07) 31.11 (12.86) 1.4 ( 0.9) 21 | .--..--.| | 166 :9@OD1 | 245 :16@HH12 243 :16@NH1 | 14.69 2.824 ( 0.10) 27.38 ( 9.72) 3.0 ( 2.8) 28 | .- .o..| | 35 :2@O | 94 :6@H 93 :6@N | 14.46 2.888 ( 0.08) 19.03 (11.03) 1.6 ( 1.1) 11 | .----- | | 116 :6@O | 178 :11@H 177 :11@N | 14.42 2.885 ( 0.08) 28.88 (14.13) 1.5 ( 0.9) 11 | .-..--.| | 226 :15@O | 94 :6@H 93 :6@N | 10.16 2.871 ( 0.08) 27.90 (13.91) 2.0 ( 1.5) 14 |o-. | | 183 :11@O | 241 :16@HE 240 :16@NE | 8.95 2.876 ( 0.08) 27.59 (12.03) 1.7 ( 1.5) 15 | ..-....| | 116 :6@O | 247 :16@HH21 246 :16@NH2 | 8.70 2.853 ( 0.09) 42.07 (12.09) 1.6 ( 1.1) 14 | ..-....| | 75 :4@O | 137 :8@H 136 :8@N | 7.83 2.901 ( 0.07) 21.14 (11.68) 1.2 ( 0.6) 8 | ........| | 183 :11@O | 247 :16@HH21 246 :16@NH2 | 7.52 2.860 ( 0.09) 32.51 (11.97) 1.7 ( 1.6) 25 | ... ...| | 176 :10@O | 104 :6@HE1 103 :6@NE1 | 7.43 2.868 ( 0.08) 24.14 (11.70) 1.6 ( 1.0) 14 |--. | | 11 :1@OD1 | 18 :2@H 17 :2@N | 7.02 2.856 ( 0.09) 44.01 (10.18) 1.3 ( 0.7) 9 |....... ..| | 56 :3@O | 94 :6@H 93 :6@N | 6.21 2.900 ( 0.07) 36.78 (13.51) 1.3 ( 0.6) 8 | .. . .-| | 135 :7@O | 171 :10@H 170 :10@N | 5.71 2.906 ( 0.07) 32.21 (12.11) 1.2 ( 0.5) 6 |... | | 264 :17@O | 241 :16@HE 240 :16@NE | 5.61 2.861 ( 0.09) 26.87 (11.39) 2.2 ( 1.8) 25 | -. . | | 264 :17@O | 104 :6@HE1 103 :6@NE1 | 5.50 2.854 ( 0.09) 29.23 (13.35) 2.2 ( 2.2) 25 | ... .| ---------------- --------------------------------- -------------------------------------