COMMAND: initlib ... reading fragment definition library '/usr/local/lib/garant-2.1.1_testing/lib/pseudecepp.lib' ... reading library '/usr/local/lib/garant-2.1.1_testing/lib/atomname.lib' defining equivalent atom names ... reading library '/usr/local/lib/garant-2.1.1_testing/lib/shift.lib' defining 2nd structure dependent shifts ... reading library '/usr/local/lib/garant-2.1.1_testing/lib/spinsystem.lib' defining fragments with equivalent spin systems ... Ready. COMMAND: seed random numbers 32873 COMMAND: spectrum N15H1 COMMAND: load peaks N15H1 0 /data/elgar/cesg/at3g51030/3garant/5/hs15n.peaks ... 122 peaks added, 122 peaks defined COMMAND: spectrum HNCO COMMAND: load peaks HNCO 1 /data/elgar/cesg/at3g51030/3garant/5/hnco.peaks ... 125 peaks added, 125 peaks defined COMMAND: spectrum HN_CA_CO COMMAND: load peaks HN_CA_CO 2 /data/elgar/cesg/at3g51030/3garant/5/hncaco.peaks ... 250 peaks added, 250 peaks defined COMMAND: load sequence /data/elgar/cesg/at3g51030/3garant/5/at3g51030.seq WARNING: Expected CB shift depends on whether CYS (reduced) or CYSS (oxidized) is used ... 124 fragments with 2252 atoms defined COMMAND: load comparison sequence /data/elgar/cesg/at3g51030/3garant/5/at3g51030.seq WARNING: Expected CB shift depends on whether CYS (reduced) or CYSS (oxidized) is used ... 248 fragments with 4504 atoms defined COMMAND: define atom probability HE(GLN) 1 ... 30 atom scores set COMMAND: define atom probability HD(ASN) 1 ... 18 atom scores set COMMAND: define atom probability HE(ARG) 1 ... 0 atom scores set COMMAND: define atom probability NZ(LYS) 1 ... 0 atom scores set COMMAND: define atom probability CD(GLN) 1 ... 10 atom scores set COMMAND: define atom probability CG(ASN) 1 ... 6 atom scores set COMMAND: define atom probability CD(GLU) 1 ... 0 atom scores set COMMAND: define atom probability CG(ASP) 1 ... 0 atom scores set COMMAND: make coherences ... coherences generated: 4136 coherences ... 886 pseudo coherences defined COMMAND: make couplings ... 11124 scalar couplings generated COMMAND: make peaks ... N15H1 peaks generated: 266 peaks, 4136 coherences ... HNCO peaks generated: 504 peaks, 4136 coherences ... HN_CA_CO peaks generated: 980 peaks, 4136 coherences COMMAND: load comparison assignments N15H1 0 /data/elgar/cesg/at3g51030/3garant/5/run1/hs15n_run1.peaks /data/elgar/cesg/at3g51030/3garant/5/at3g51030.prot 0 ... 115 assignment possibilities read 0 assignments with no corresponding peak 122 assignments with a unique peak 0 assignments with multiple peaks COMMAND: load comparison assignments HNCO 1 /data/elgar/cesg/at3g51030/3garant/5/run1/hnco_run1.peaks /data/elgar/cesg/at3g51030/3garant/5/at3g51030.prot 0 ... 113 assignment possibilities read 0 assignments with no corresponding peak 125 assignments with a unique peak 0 assignments with multiple peaks COMMAND: load comparison assignments HN_CA_CO 2 /data/elgar/cesg/at3g51030/3garant/5/run1/hncaco_run1.peaks /data/elgar/cesg/at3g51030/3garant/5/at3g51030.prot 0 ... 201 assignment possibilities read 0 assignments with no corresponding peak 250 assignments with a unique peak 0 assignments with multiple peaks COMMAND: check inconsistencies COMMAND: criteria fragment intrainter intra 0 0 COMMAND: criteria fragment intrainter seq 1 1 COMMAND: criteria fragment correct ok COMMAND: criteria comment on ok COMMAND: criteria fragment correct okN N COMMAND: criteria comment on okN COMMAND: criteria fragment correct okHN HN COMMAND: criteria comment on okHN COMMAND: criteria fragment correct okHA HA COMMAND: criteria comment on okHA COMMAND: criteria fragment correct okCA CA COMMAND: criteria comment on okCA COMMAND: criteria fragment correct okHB HB COMMAND: criteria comment on okHB COMMAND: criteria fragment correct okCB CB COMMAND: criteria comment on okCB COMMAND: criteria fragment mapping map COMMAND: criteria comment on map COMMAND: criteria comment on intra COMMAND: criteria threshold intra 0.6 0.8 COMMAND: initialize optimization possibilities 100 Frequency limits for nuclei of type Proton: [ 0.68,10.15] Frequency limits for nuclei of type Carbon: [11.10,182.80] Frequency limits for nuclei of type Nitrogen: [110.00,136.73] Frequency limits for nuclei of type Phosphor: [ 0.00, 0.00] Bonus for assigned N15H1 0 peak: 1.14 Bonus for assigned HNCO 1 peak: 1.22 Bonus for assigned HN_CA_CO 2 peak: 0.95 w1 of N15H1 0: 132 different coherences assigned range of measured peaks: [104.25,134.86] standard deviation of peak picking: 0.0750 bonus for assignments: 4.2927 4.2787 4.2351 4.1575 4.0387 3.8689 3.6366 3.3313 2.9452 2.4752 1.9226 1.2916 0.5871 -0.1868 -1.0269 -1.9316 | -8.0292 penalties for degeneracies: -0.8005 -0.7833 -0.7331 -0.6544 -0.5544 -0.4431 -0.3315 -0.2306 -0.1479 -0.0867 -0.0456 -0.0203 -0.0061 0.0013 0.0049 0.0065 | 0.0076 bonus spectrum frequencies: 5.09 w2 of N15H1 0: 133 different coherences assigned range of measured peaks: [ 6.45,11.11] standard deviation of peak picking: 0.0063 bonus for assignments: 4.5228 4.5131 4.4826 4.4276 4.3408 4.2122 4.0282 3.7739 3.4358 3.0058 2.4824 1.8705 1.1771 0.4091 -0.4281 -1.3315 | -8.0383 penalties for degeneracies: -1.1714 -1.1499 -1.0866 -0.9854 -0.8534 -0.7008 -0.5410 -0.3891 -0.2584 -0.1572 -0.0868 -0.0425 -0.0172 -0.0038 0.0026 0.0056 | 0.0075 bonus spectrum frequencies: 5.69 w1 of HNCO 1: 119 different coherences assigned range of measured peaks: [ 6.46,11.11] standard deviation of peak picking: 0.0063 bonus for assignments: 4.4447 4.4357 4.4075 4.3563 4.2754 4.1545 3.9801 3.7365 3.4092 2.9886 2.4725 1.8654 1.1749 0.4085 -0.4281 -1.3310 | -8.0374 penalties for degeneracies: -1.2493 -1.2271 -1.1615 -1.0564 -0.9186 -0.7583 -0.5889 -0.4262 -0.2848 -0.1741 -0.0965 -0.0474 -0.0191 -0.0043 0.0029 0.0062 | 0.0084 bonus spectrum frequencies: 5.69 w2 of HNCO 1: 119 different coherences assigned range of measured peaks: [104.33,134.85] standard deviation of peak picking: 0.0750 bonus for assignments: 4.2329 4.2196 4.1784 4.1048 3.9915 3.8285 3.6040 3.3066 2.9275 2.4632 1.9146 1.2862 0.5831 -0.1899 -1.0297 -1.9342 | -8.0283 penalties for degeneracies: -0.8570 -0.8390 -0.7865 -0.7039 -0.5984 -0.4801 -0.3609 -0.2521 -0.1623 -0.0954 -0.0503 -0.0224 -0.0067 0.0015 0.0054 0.0072 | 0.0084 bonus spectrum frequencies: 5.09 w3 of HNCO 1: 119 different coherences assigned range of measured peaks: [170.40,181.33] standard deviation of peak picking: 0.0750 bonus for assignments: 3.6705 3.6494 3.5850 3.4736 3.3096 3.0864 2.7976 2.4385 2.0064 1.5013 0.9246 0.2786 -0.4345 -1.2128 -2.0551 -2.9607 | -7.9917 penalties for degeneracies: -0.3921 -0.3818 -0.3525 -0.3077 -0.2530 -0.1949 -0.1399 -0.0928 -0.0561 -0.0300 -0.0130 -0.0027 0.0030 0.0059 0.0074 0.0080 | 0.0084 bonus spectrum frequencies: 4.06 w1 of HN_CA_CO 2: 119 different coherences assigned range of measured peaks: [ 6.46,11.11] standard deviation of peak picking: 0.0063 bonus for assignments: 4.4446 4.4356 4.4074 4.3563 4.2753 4.1544 3.9799 3.7364 3.4091 2.9884 2.4723 1.8652 1.1746 0.4083 -0.4283 -1.3312 | -8.0374 penalties for degeneracies: -1.2492 -1.2269 -1.1614 -1.0563 -0.9185 -0.7581 -0.5888 -0.4262 -0.2847 -0.1741 -0.0965 -0.0474 -0.0191 -0.0043 0.0029 0.0062 | 0.0084 bonus spectrum frequencies: 5.69 w2 of HN_CA_CO 2: 119 different coherences assigned range of measured peaks: [104.34,134.80] standard deviation of peak picking: 0.0750 bonus for assignments: 4.2321 4.2188 4.1775 4.1039 3.9905 3.8274 3.6027 3.3051 2.9260 2.4615 1.9129 1.2844 0.5813 -0.1917 -1.0315 -1.9360 | -8.0283 penalties for degeneracies: -0.8559 -0.8380 -0.7855 -0.7029 -0.5975 -0.4794 -0.3603 -0.2516 -0.1620 -0.0953 -0.0502 -0.0224 -0.0067 0.0015 0.0054 0.0072 | 0.0084 bonus spectrum frequencies: 5.09 w3 of HN_CA_CO 2: 124 different coherences assigned range of measured peaks: [168.54,181.71] standard deviation of peak pic