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  39643

COMMAND: spectrum N15H1

COMMAND: load peaks N15H1 0 /data/elgar/cesg/at3g51030/3garant/10/hs15n.peaks
... 122 peaks added, 122 peaks defined

COMMAND: spectrum HNCA

COMMAND: load peaks HNCA 1 /data/elgar/cesg/at3g51030/3garant/10/hnca.peaks
... 252 peaks added, 252 peaks defined

COMMAND: spectrum HN_CO_CA

COMMAND: load peaks HN_CO_CA 2 /data/elgar/cesg/at3g51030/3garant/10/hncoca.peaks
... 127 peaks added, 127 peaks defined

COMMAND: spectrum HNCO

COMMAND: load peaks HNCO 3 /data/elgar/cesg/at3g51030/3garant/10/hnco.peaks
... 125 peaks added, 125 peaks defined

COMMAND: spectrum CBCANH

COMMAND: load peaks CBCANH 4 /data/elgar/cesg/at3g51030/3garant/10/hncacb.peaks
... 491 peaks added, 491 peaks defined

COMMAND: spectrum C_CO_NH

COMMAND: load peaks C_CO_NH 5 /data/elgar/cesg/at3g51030/3garant/10/cconh.peaks
... 348 peaks added, 348 peaks defined

COMMAND: spectrum HC_CO_NH

COMMAND: load peaks HC_CO_NH 6 /data/elgar/cesg/at3g51030/3garant/10/hcconh.peaks
... 392 peaks added, 392 peaks defined

COMMAND: spectrum HN_CA_CO

COMMAND: load peaks HN_CA_CO 7 /data/elgar/cesg/at3g51030/3garant/10/hncaco.peaks
... 250 peaks added, 250 peaks defined

COMMAND: load sequence /data/elgar/cesg/at3g51030/3garant/10/at3g51030.seq
WARNING: Expected CB shift depends on whether
           CYS (reduced) or CYSS (oxidized) is used

... 124 fragments with 2252 atoms defined

COMMAND: define atom probability HE(GLN)  1
... 15 atom scores set

COMMAND: define atom probability HD(ASN)  1
... 9 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
... 5 atom scores set

COMMAND: define atom probability CG(ASN)  1
... 3 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: 2068 coherences
... 443 pseudo coherences defined

COMMAND: make couplings
... 5562 scalar couplings generated

COMMAND: make peaks
... N15H1 peaks generated: 133 peaks, 2068 coherences
... HNCA peaks generated: 372 peaks, 2068 coherences
... HN_CO_CA peaks generated: 491 peaks, 2068 coherences
... HNCO peaks generated: 610 peaks, 2068 coherences
... CBCANH peaks generated: 1079 peaks, 2068 coherences
... C_CO_NH peaks generated: 1451 peaks, 2068 coherences
... HC_CO_NH peaks generated: 1977 peaks, 2068 coherences
... HN_CA_CO peaks generated: 2215 peaks, 2068 coherences

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 okCA CA

COMMAND: criteria comment on okCA

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: 2.60
Bonus for assigned HNCA 1 peak: 2.41
Bonus for assigned HN_CO_CA 2 peak: 2.68
Bonus for assigned HNCO 3 peak: 2.68
Bonus for assigned CBCANH 4 peak: 1.74
Bonus for assigned C_CO_NH 5 peak: 1.72
Bonus for assigned HC_CO_NH 6 peak: 1.36
Bonus for assigned HN_CA_CO 7 peak: 2.42


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 HNCA 1:
   120 different coherences assigned
   range of measured peaks: [ 6.46,11.12]
   standard deviation of peak picking: 0.0063
   bonus for assignments:
      4.4509 4.4418 4.4135 4.3621 4.2808 4.1593 3.9842 3.7400 3.4119 2.9907 2.4741 1.8666 1.1758 0.4094 -0.4272 -1.3302 | -8.0374
   penalties for degeneracies:
      -1.2440 -1.2218 -1.1564 -1.0515 -0.9141 -0.7543 -0.5856 -0.4237 -0.2829 -0.1729 -0.0958 -0.0470 -0.0190 -0.0043 0.0029 0.0062 | 0.0084
   bonus spectrum frequencies:  5.69

w2 of HNCA 1:
   120 different coherences assigned
   range of measured peaks: [104.43,134.89]
   standard deviation of peak picking: 0.0750
   bonus for assignments:
      4.2370 4.2237 4.1822 4.1082 3.9944 3.8307 3.6054 3.3072 2.9274 2.4625 1.9135 1.2848 0.5816 -0.1915 -1.0313 -1.9358 | -8.0284
   penalties for degeneracies:
      -0.8512 -0.8333 -0.7811 -0.6988 -0.5939 -0.4763 -0.3578 -0.2498 -0.1608 -0.0945 -0.0498 -0.0222 -0.0067 0.0015 0.0054 0.0072 | 0.0084
   bonus spectrum frequencies:  5.09

w3 of HNCA 1:
   125 different coherences assigned
   range of measured peaks: [33.78,74.94]
   standard deviation of peak picking: 0.0750
   bonus for assignments:
      4.3796 4.3682 4.3326 4.2686 4.1690 4.0233 3.8189 3.5423 3.1828 2.7344 2.1973 1.5764 0.8777 0.1069 -0.7318 -1.6357 | -8.0339
   penalties for degeneracies:
      -1.0094 -0.9896 -0.9314 -0.8392 -0.7201 -0.5845 -0.4452 -0.3155 -0.2063 -0.1234 -0.0667 -0.0314 -0.0114 -0.0009 0.0042 0.0065 | 0.0080
   bonus spectrum frequencies:  5.39

w1 of HN_CO_CA 2:
   119 different coherences assigned
   range of measured peaks: [ 6.46,11.12]
   standard deviation of peak picking: 0.0063
   bonus for assignments:
      4.4451 4.4362 4.4080 4.3569 4.2761 4.1553 3.9810 3.7376 3.4105 2.9900 2.4741 1.8670 1.1765 0.4102 -0.4263 -1.3293 | -8.0374
   penalties for degeneracies:
      -1.2506 -1.2283 -1.1627 -1.0575 -0.9196 -0.7592 -0.5897 -0.4269 -0.2852 -0.1744 -0.0966 -0.0475 -0.0192 -0.0043 0.0029 0.0062 | 0.0084
   bonus spectrum frequencies:  5.70

w2 of HN_CO_CA 2:
   119 different coherences assigned
   range of measured peaks: [104.39,134.95]
   standard deviation of peak picking: 0.0750
   bonus for assignments:
      4.2334 4.2202 4.1790 4.1054 3.9922 3.8293 3.6049 3.3076 2.9286 2.4643 1.9158 1.2874 0.5844 -0.1886 -1.0284 -1.9329 | -8.0283
   penalties for degeneracies:
      -0.8577 -0.8398 -0.7872 -0.7045 -0.5990 -0.4806 -0.3613 -0.2524 -0.1625 -0.0956 -0.0503 -0.0225 -0.0068 0.0015 0.0054 0.0072 | 0.0084
   bonus spectrum frequencies:  5.09

w3 of HN_CO_CA 2:
   119 different coherences assigned
   range of measured peaks: [33.65,74.89]
   standard deviation of peak picking: 0.0750
   bonus for assignments:
      4.3488 4.3378 4.3033 4.2413 4.1444 4.0023 3.8022 3.5303 3.1751 2.7303 2.1960 1.5768 0.8791 0.1089 -0.7295 -1.6333 | -8.0335
   penalties for degeneracies:
      -1.0423 -1.0221 -0.9628 -0.8686 -0.74