#CCP4I VERSION CCP4Interface 1.3.20
#CCP4I SCRIPT DEF refmac5
#CCP4I DATE 08 Jul 2005  18:11:52
#CCP4I USER eric
#CCP4I JOB_ID 49
#CCP4I PROJECT PROJECT
#CCP4I TASKNAME refmac5
#CCP4I LOG_FILE 49_refmac5.log
#CCP4I EDIT_SCRIPT 0
#CCP4I HTML_LOG 0
#CCP4I REMOTE 0
#CCP4I SERVER_HOST localhost
#CCP4I SERVER_PORT 4441

TITLE                     Agal2_3
INPUT_FILES               "XYZIN HKLIN"
OUTPUT_FILES              "XYZOUT HKLOUT"
REFINE_TYPE               RIGID
RESIDUAL                  MLKF
MINIMISATION              CGMAT
EXCLUDE_RESOLUTION        1
EXCLUDE_RESOLUTION_MIN    78.567
EXCLUDE_RESOLUTION_MAX    2.300
INPUT_PHASE               NO
PHASE_SCBLUR              1.0
PHASE_BBLUR               0.0
HKLIN                     /Users/eric/Eric/AGAL2_Lactose/AGAL2_2.3/output2.3_reindex1.mtz
DIR_HKLIN                 "Full path.."
HKLOUT                    output2.3_refmac1.mtz
DIR_HKLOUT                PROJECT
TLSIN                     ""
DIR_TLSIN                 PROJECT
TLSOUT                    ""
DIR_TLSOUT                PROJECT
XYZIN                     /Users/eric/Eric/AGal1_Glycerol/bind7/bindividual7.pdb
XYZOUT                    bindividual7_refmac1.pdb
DIR_XYZIN                 "Full path.."
DIR_XYZOUT                PROJECT
IFMAPNAMES                0
MAPOUT1                   ""
DIR_MAPOUT1               TEMPORARY
MAPOUT2                   ""
DIR_MAPOUT2               TEMPORARY
IF_MAPOUT                 1
MAPOUT_FORMAT             CCP4
EXTEND_MAP                1
MAP_BORDER                5.0
LABIN                     "FP SIGFP"
FP                        F_AGAL2_3
SIGFP                     SIGF_AGAL2_3
PHIB                      Unassigned
FOMB                      Unassigned
HLA                       Unassigned
HLB                       Unassigned
HLC                       Unassigned
HLD                       Unassigned
FC                        FC
FWT                       FWT
PHIC                      PHIC
PHWT                      PHWT
DELFWT                    DELFWT
PHDELWT                   PHDELWT
FOM                       FOM
PHCOMB                    PHCOMB
LABOUT                    "FC FWT PHIC PHWT DELFWT PHDELWT FOM"
CTYPOUT                   "F Q P Q F P Q"
NCYCLES                   10
EXTERNAL_NCYCLES          1
B_REFINEMENT              0
B_REFINEMENT_MODE         ISOT
IFTLS                     0
IFFIXTLS                  0
BLIM                      0
BLIM_MIN                  2.0
BLIM_MAX                  200.0
EXCLUDE_FREER             1
EXCLUDE_FREER_VALUE       0
FREE                      FreeR_flag
BULK_SOLVENT_SCALING      SIMPLE
SIMPLE_SCALING_RESOLUTION_MIN 78.567
SIMPLE_SCALING_RESOLUTION_MAX 2.300
BULK_SCALING_RESOLUTION_MIN 78.567
BULK_SCALING_RESOLUTION_MAX 2.300
SCALING_ANISO             1
SCALING_IF_FIXB           0
SCALING_FIXB_BBULK        ""
SCALING_EXPE_SIGMA        1
SCALING_REF_SET           WORK
SCALING_APPLY             OBSE
IF_SOLVENT                1
SOLVENT_VDWPROB           1.4
SOLVENT_IONPROB           0.8
SOLVENT_RSHRINK           0.8
MLSC_REF_SET              FREE
EXPERIMENTAL_WEIGHTING    1
MATRIX_WEIGHT             0.3
GRADIENT_WEIGHT           1.0
SIGMA_WEIGHT              0.5
TLS_NCYCLES               10
RIGID_NCYCLES             20
NDOMAINS                  0
NGROUPS,0                 1
CHAIN1,0                  ""
RES1,0                    ""
RES2,0                    ""
INITIALISE_RIGID,0        0
TRANS_ON,0                0
TRANS_ON,1                0
TRANS_X,0                 ""
TRANS_X,1                 ""
TRANS_Y,0                 ""
TRANS_Y,1                 ""
TRANS_Z,0                 ""
TRANS_Z,1                 ""
EULER_ON,0                0
EULER_ON,1                0
EULER_ALPHA,0             ""
EULER_ALPHA,1             ""
EULER_BETA,0              ""
EULER_BETA,1              ""
EULER_GAMMA,0             ""
EULER_GAMMA,1             ""
EXCLUDE_ATOMS,0           NO
EXCLUDE_ATOMS,1           NO
MAKE_LIBRARY              ""
DIR_MAKE_LIBRARY          PROJECT
LIBOUT                    bindividual7.cif
DIR_LIBOUT                PROJECT
MAKE_HYDROGEN             YES
MAKE_HOUT                 0
MAKE_CHECK                NONE
MAKE_PEPTIDE              0
MAKE_CISPEPTIDE           1
MAKE_SSBRIDGE             1
MAKE_SYMMETRY             1
MAKE_NEWLIGAND            0
MAKE_REVIEW               0
MAKE_CONNECTIVITY         NO
MAKE_LINK                 NO
MAKE_SUGAR                YES
REVIEW_MAKE_CHECK         ALL
REVIEW_MAKE_PEPTIDE       1
REVIEW_MAKE_CISPEPTIDE    1
REVIEW_MAKE_SSBRIDGE      1
REVIEW_MAKE_SYMMETRY      1
REVIEW_MAKE_CHAIN         1
REVIEW_MAKE_NEWLIGAND     0
REVIEW_MAKE_CONNECTIVITY  YES
REVIEW_MAKE_LINK          YES
REVIEW_MAKE_SUGAR         YES
N_NONX                    0
N_NONX_CHN_TOTAL,0        0
N_NONX_SPANS_TOTAL,0      0
NONX_CHN_SRC,0            ""
NONX_INIT_SPANS_RES1,0    ""
NONX_INIT_SPANS_RES2,0    ""
NONX_INIT_SPANS_CODE,0    4
NONX_CHN_TARG,0           ""
N_NONX_CHN,0              0
N_NONX_SPANS,0            0
NONX_SPANS_RES1,0         ""
NONX_SPANS_RES2,0         ""
NONX_SPANS_CODE,0         4
NONX_CHN,0                ""
MONI_LEVEL                MEDIUM
MONI_TORSION              10.0
MONI_DISTANCE             10.0
MONI_ANGLE                10.0
MONI_PLANE                10.0
MONI_VANDERWAAL           3.0
MONI_CHIRAL               10.0
MONI_BFACTOR              10.0
MONI_BSPHERE              10.0
MONI_RBOND                10.0
MONI_NCSR                 10.0
IFDIST                    0
IFANGL                    0
IFPLAN                    0
IFCHIR                    0
IFTMP                     0
IFNCSR                    0
IFTORS                    0
IFVAND                    0
IFISO                     0
ANGLE_SCALE               1.0
WDSKAL                    1.0
SIGD1                     0.02
SIGD2                     0.04
SIGD3                     0.05
SIGD4                     0.05
SIGD5                     0.02
WPSKAL                    1.0
SIGPP                     0.03
SIGPA                     0.02
WCSKAL                    1.0
SIGC                      0.15
WBSKAL                    1.0
SIGB1                     2.0
SIGB2                     3.0
SIGB3                     2.0
SIGB4                     3.0
IFBFAC_SET                0
BFAC_SET                  20.0
WSSKAL                    1.0
SIGSP1                    0.05
SIGSP2                    0.5
SIGSP3                    5.0
SIGSB1                    0.5
SIGSB2                    2.0
SIGSB3                    10.0
WTSKAL                    1.0
SIGT1                     15.0
SIGT2                     3.0
SIGT3                     15.0
SIGT4                     20.0
WVSKAL                    1.0
WAND_SIGMA_VDW            0.3
WAND_SIGMA_HBOND          0.5
WAND_SIGMA_METAL          0.5
WAND_SIGMA_TORS           0.5
WAND_INCR_TORS            -0.75
WAND_INCR_ADHB            -0.2
WAND_INCR_AHHB            0.2
SPHERICITY                5.0
RBOND                     1.0
RUN_ARP                   0
XYZLIM_1                  ""
XYZLIM_2                  ""
XYZLIM_3                  ""
XYZLIM_4                  ""
XYZLIM_5                  ""
XYZLIM_6                  ""
ARP_REMOVE                1
ARP_FIND                  1
ARP_REFINE                1
FIND_ATOMS                ""
FIND_CHAIN                W
FIND_CUTSIGMA             ""
FIND_CUTSIGMA_AUTO        AUTO
REMOVE_ATOMS              25
REMOVE_CUTSIGMA           0.5
REMOVE_MERGE              1
REMOVE_MERGE_CUTOFF_WAT   2.2
REMOVE_MERGE_CUTOFF_ALL   0.6
FIND_NEWOLD_MIN           2.2
FIND_NEWOLD_MAX           3.3
FIND_NEWNEW               2.2
FDISTANCE                 1
USE_INCLUDEFILE           0
INCLUDEFILE               ""
DIR_INCLUDEFILE           PROJECT
INCLUDEFILE_CMD           ""
HARVEST_INPUT_NAMES       1
HARVEST_PNAME             AGAL
HARVEST_DNAME             AGAL2_3
HARVEST_XNAME             AGAL2
HARVEST_PRIVATE           0
HARVEST_RSIZE             80
HARVEST_MODE              PROJECT
WEIGHTING_METHOD          MATRIX
DAMP                      0
DAMP_P                    0.5
DAMP_B                    0.5
SPACE_GROUP               ""
CELL_1                    ""
CELL_2                    ""
CELL_3                    ""
CELL_4                    ""
CELL_5                    ""
CELL_6                    ""
NPARTIALS                 0
FPART,0                   ""
PHIP,0                    ""
PARTIAL_SCALE,0           1.0
SPLIT_MODE                BINS
SPLIT_BINS                20
SPLIT_RANGES              0.1
SCALING_NCYCYLES          10
SCALING_IF_BAVERAGE       0
SCALING_BAVERAGE          ""
SCALING_FIXB_SCBULK       -0.75
MLSC_ON                   0
MLSC_NCYCLES              10
MLSC_IF_FIXB              0
MLSC_FIXB_BBULK           100.0
MLSC_FIXB_SCBULK          -0.1
IFHOLD                    0
PBEL                      0.3
BDEL                      3.0
QDEL                      0.2
MAKE_CHAIN                0
ARP_UPDATE_MODE           WATERS
ARP_REFINE_MODE           WATERS
INPUT_XYZLIM              0

