add datapar Makefile to build bin_hw (1a283eba) · Commits · docking / ocladock-fpga

README.md

+3 −6

Original line number	Diff line number	Diff line
		Version compiled with Intel Altera Tools 16.1
		Version compiled with Intel Altera Tools 16.0 (Quartus upgraded and patched)

		Source first: init_aoc_esa.sh

		ofdock_datapar_xl: data parallel version for altera taken from feanor
		Machine: feanor
		Path: /home/wimi/lvs/altera/ofdock_altera/ofdock

		ofdock_taskpar_xl: task parallel version for altera
		ofdock_datapar_xl: data-parallel version
		ofdock_taskpar_xl: task-parallel version

ofdock_datapar_alt/Makefile

+105 −18

Original line number	Diff line number	Diff line
		@@ -25,6 +25,8 @@
		# See http://www.altera.com/literature/hb/opencl-sdk/aocl_getting_started.pdf
		# for more information on installing and configuring the Intel(R) FPGA SDK for OpenCL(TM).

		VERBOSE = 1

		ifeq ($(VERBOSE),1)
		ECHO :=
		else
		@@ -43,22 +45,11 @@ endif
		AOCL_COMPILE_CONFIG := $(shell aocl compile-config )
		AOCL_LINK_CONFIG := $(shell aocl link-config )



		#= defines a recursively-expanded variable
		#:= defines a simply-expanded variable



		DEBUG=1








		# Compilation flags
		ifeq ($(DEBUG),1)
		CXXFLAGS += -g
		@@ -69,10 +60,18 @@ endif
		# Compiler
		CXX := g++

		# Target
		# Target name
		TARGET := host

		# Target folder for host & emulation binaries
		TARGET_DIR := bin

		# Target folder for FPGA binary
		TARGET_DIR_HW := bin_hw

		# Target folder for FPGA binary instrumented with performance counters
		TARGET_DIR_HW_PROF := bin_hw_profile

		# Directories
		#INC_DIRS := ../common/inc
		INC_DIRS := ../common/inc opencl_lvs/inc host/inc ./
		@@ -168,10 +167,9 @@ else
		K4 =
		endif

		ENABLE_KERNELS = $(K1) $(K2) $(K3) $(K4)




		# =============================

		# Make it all!
		all : $(TARGET_DIR)/$(TARGET)
		@@ -189,9 +187,98 @@ $(TARGET_DIR)/$(TARGET) : Makefile $(SRCS) $(INCS) $(TARGET_DIR)
		$(AOCL_COMPILE_CONFIG) $(SRCS) $(AOCL_LINK_CONFIG) \
		$(foreach D,$(LIB_DIRS),-L$D) \
		$(foreach L,$(LIBS),-l$L) \
		-o $(TARGET_DIR)/$(TARGET) $(DOCK_DEBUG_FLAG) $(DEV) $(DOCK_PROG) $(K1) $(K2) $(K3) $(K4)


		-o $(TARGET_DIR)/$(TARGET) $(DOCK_DEBUG_FLAG) $(DEV) $(DOCK_PROG) $(ENABLE_KERNELS)
		@echo " "
		@echo "================================"
		@echo "INFO: host binary is under: bin/"
		@echo "================================"
		@echo " "





		# Docking parameters
		PDB := 1stp
		NRUN := 10
		NEV := 200000

		# Device folder
		# Device main kernel name
		# Device main kernel source
		DEV_DIRS := device
		DEV_SRC := $(DEV_DIRS)/calc_initpop.cl
		BOARD_HARP2 := bdw_fpga_v1.0


		#keremu

		#emu

		#kerrpt


		# Build hw (FPGA bitstream)
		# NOT integrated yet in a multistep compilation
		# Creates under bin_hw:
		# "docking" folder
		# docking.aoco
		# docking.aocx
		hw:
		aoc --board $(BOARD_HARP2) $(DEV_SRC) -o $(TARGET_DIR_HW)/docking.aocx
		@echo " "
		@echo "==========================================================="
		@echo "INFO: FPGA bitstream is under: bin_hw/docking(.aoco)(.aocx)"
		@echo "==========================================================="
		@echo " "

		# Build hw (FPGA bitstream) instrumented with performance counters
		# NOT integrated yet in a multistep compilation
		# Creates under bin_hw_profile
		# "docking" folder
		# docking.aoco
		# docking.aocx
		hw_profile:
		aoc --profile --board $(BOARD_HARP2) $(DEV_SRC) -o $(TARGET_DIR_HW_PROF)/docking.aocx
		@echo " "
		@echo "================================================================================"
		@echo "INFO: instrumented FPGA bitstream is under: bin_hw_profile/docking(.aoco)(.aocx)"
		@echo "================================================================================"
		@echo " "


		HARP2_DIR := copyharp2_datapar
		HARP2_DIR_DOCK := ofdock_datapar_alt

		# Delete an existing folder if previously created
		# Create a folder $(HARP2_DIR) in the parent directory
		# Copy binaries into $(HARP2_DIR) folder, avoiding the (innecesary) compilation intermediate files
		# Copy source files into $(HARP2_DIR) as host is built in the HARP2 front-end
		# Create a zip file out of the $(HARP2_DIR) folder
		copyharp2: clean_copyharp2
		mkdir ../$(HARP2_DIR)
		mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)
		mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW)
		mkdir ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW_PROF)
		cp $(TARGET_DIR_HW)/docking.* ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW)/
		cp $(TARGET_DIR_HW_PROF)/docking.* ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/$(TARGET_DIR_HW_PROF)/
		cp Makefile ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp defines.h ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp -r device/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp -r host/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp -r input/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp -r wrapcl/ ../$(HARP2_DIR)/$(HARP2_DIR_DOCK)/
		cp -r ../common ../$(HARP2_DIR)/
		cd ../; zip -r $(HARP2_DIR).zip $(HARP2_DIR)
		@echo "================================================================================"
		@echo "The next step is to transfer the .zip file to the HARP2 fron-end: "
		@echo "> cd .."
		@echo "> scp copyharp2.zip h2solis@fe-1.harp.pc2.uni-paderborn.de:~/ocladock/"
		@echo "================================================================================"
		@echo " "

		clean_copyharp2:
		rm -r ../$(HARP2_DIR)


		$(TARGET_DIR) :

ofdock_datapar_alt/bin/bin_emu_backup/docking.aoco

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ofdock_datapar_alt/bin/bin_emu_backup/docking.aocx

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ofdock_datapar_alt/bin/bin_emu_backup/docking.dlg

deleted100644 → 0

+0 −290

Original line number	Diff line number	Diff line
		**********************************************************
		GDOCK AUTODOCKTOOLS-COMPATIBLE DLG FILE
		**********************************************************


		DOCKING PARAMETERS
		________________________


		Ligand file: ../input_data/1hvrl.pdbqt
		Grid fld file: ../input_data/1hvr_vegl.maps.fld

		Number of runs: 1
		Number of energy evaluations: 2500000
		Number of generations: 27000
		Size of population: 150
		Rate of crossover: 80.000000%
		Tournament selection probability limit: 60.000000%
		Rate of mutation: 2.000000%
		Maximal allowed delta movement: +/- 6.000000A
		Maximal allowed delta angle: +/- 90.000000

		Rate of local search: 6.000000%
		Maximal number of local search iterations: 300
		Rho lower bound: 0.010000
		Spread of local search delta movement: 2.000000A
		Spread of local search delta angle: 74.999999
		Limit of consecutive successes/failures: 4

		Handle symmetry during clustering: NO
		RMSD tolerance: 2.000000A

		Program call in command line was: ./host -ffile ../input_data/1hvr_vegl.maps.fld -lfile ../input_data/1hvrl.pdbqt


		GRID PARAMETERS
		________________________


		Receptor name: 1hvr_vegl
		Number of grid points (x, y, z): 65, 65, 65
		Grid size (x, y, z): 24.000000, 24.000000, 24.000000A
		Grid spacing: 0.375000A


		LIGAND PARAMETERS
		________________________


		Ligand name: ../input_data/1hvrl
		Number of atoms: 48
		Number of rotatable bonds: 10
		Number of atom types: 5


		DUMMY DATA (only for ADT-compatibility)
		________________________


		DPF> outlev 1
		DPF> ga_run 1
		DPF> fld 1hvr_vegl.maps.fld
		DPF> move ../input_data/1hvrl.pdbqt


		INPUT LIGAND PDBQT FILE:
		________________________


		INPUT-LIGAND-PDBQT: REMARK
		INPUT-LIGAND-PDBQT: REMARK 10 active torsions:
		INPUT-LIGAND-PDBQT: REMARK status: ('A' for Active; 'I' for Inactive)
		INPUT-LIGAND-PDBQT: REMARK 1 A between atoms: C2_4 and N1_3
		INPUT-LIGAND-PDBQT: REMARK 2 A between atoms: C8_13 and C2_4
		INPUT-LIGAND-PDBQT: REMARK 3 A between atoms: C3_5 and C18_23
		INPUT-LIGAND-PDBQT: REMARK 4 A between atoms: O2_7 and C4_6
		INPUT-LIGAND-PDBQT: REMARK 5 A between atoms: C5_8 and O3_9
		INPUT-LIGAND-PDBQT: REMARK 6 A between atoms: C25_30 and C6_10
		INPUT-LIGAND-PDBQT: REMARK 7 A between atoms: N2_11 and C7_12
		INPUT-LIGAND-PDBQT: REMARK 8 A between atoms: C7_12 and C32_37
		INPUT-LIGAND-PDBQT: REMARK 9 A between atoms: C19_24 and C18_23
		INPUT-LIGAND-PDBQT: REMARK 10 A between atoms: C25_30 and C26_31
		INPUT-LIGAND-PDBQT: ROOT
		INPUT-LIGAND-PDBQT: ATOM 1 C1 <1> d -8.611 15.060 27.954 0.00 0.00 0.681 C
		INPUT-LIGAND-PDBQT: ATOM 2 O1 <1> d -7.939 14.039 27.941 0.00 0.00 -0.613 OA
		INPUT-LIGAND-PDBQT: ATOM 3 N1 <1> d -8.461 15.923 26.905 0.00 0.00 -0.450 N
		INPUT-LIGAND-PDBQT: ATOM 4 C3 <1> d -8.627 17.388 27.011 0.00 0.00 0.205 C
		INPUT-LIGAND-PDBQT: ATOM 5 C4 <1> d -10.029 17.910 27.298 0.00 0.00 0.261 C
		INPUT-LIGAND-PDBQT: ATOM 6 C5 <1> d -10.461 17.645 28.733 0.00 0.00 0.148 C
		INPUT-LIGAND-PDBQT: ATOM 7 C6 <1> d -10.657 16.152 28.964 0.00 0.00 0.189 C
		INPUT-LIGAND-PDBQT: ATOM 8 N2 <1> d -9.461 15.294 29.004 0.00 0.00 -0.450 N
		INPUT-LIGAND-PDBQT: ENDROOT
		INPUT-LIGAND-PDBQT: BRANCH 3 9
		INPUT-LIGAND-PDBQT: ATOM 9 C2 <1> d -7.854 15.351 25.696 0.00 0.00 0.253 C
		INPUT-LIGAND-PDBQT: BRANCH 9 10
		INPUT-LIGAND-PDBQT: ATOM 10 C8 <1> d -8.381 15.730 24.336 0.00 0.00 -0.005 A
		INPUT-LIGAND-PDBQT: ATOM 11 C17 <1> d -7.408 15.983 23.346 0.00 0.00 -0.038 A
		INPUT-LIGAND-PDBQT: ATOM 12 C16 <1> d -7.828 16.192 22.022 0.00 0.00 0.036 A
		INPUT-LIGAND-PDBQT: ATOM 13 C15 <1> d -6.860 16.403 21.006 0.00 0.00 -0.016 A
		INPUT-LIGAND-PDBQT: ATOM 14 C11 <1> d -9.219 16.152 21.693 0.00 0.00 0.004 A
		INPUT-LIGAND-PDBQT: ATOM 15 C14 <1> d -7.263 16.562 19.662 0.00 0.00 0.010 A
		INPUT-LIGAND-PDBQT: ATOM 16 C13 <1> d -8.626 16.508 19.349 0.00 0.00 -0.000 A
		INPUT-LIGAND-PDBQT: ATOM 17 C12 <1> d -9.608 16.304 20.349 0.00 0.00 -0.007 A
		INPUT-LIGAND-PDBQT: ATOM 18 C10 <1> d -10.195 15.919 22.694 0.00 0.00 0.008 A
		INPUT-LIGAND-PDBQT: ATOM 19 C9 <1> d -9.769 15.712 24.022 0.00 0.00 -0.015 A
		INPUT-LIGAND-PDBQT: ENDBRANCH 9 10
		INPUT-LIGAND-PDBQT: ENDBRANCH 3 9
		INPUT-LIGAND-PDBQT: BRANCH 4 20
		INPUT-LIGAND-PDBQT: ATOM 20 C18 <1> d -7.476 17.972 27.894 0.00 0.00 -0.009 C
		INPUT-LIGAND-PDBQT: BRANCH 20 21
		INPUT-LIGAND-PDBQT: ATOM 21 C19 <1> d -6.124 17.890 27.193 0.00 0.00 0.056 A
		INPUT-LIGAND-PDBQT: ATOM 22 C24 <1> d -5.803 18.811 26.163 0.00 0.00 -0.044 A
		INPUT-LIGAND-PDBQT: ATOM 23 C23 <1> d -4.607 18.660 25.432 0.00 0.00 0.026 A
		INPUT-LIGAND-PDBQT: ATOM 24 C22 <1> d -3.730 17.585 25.723 0.00 0.00 -0.029 A
		INPUT-LIGAND-PDBQT: ATOM 25 C21 <1> d -4.029 16.667 26.750 0.00 0.00 0.028 A
		INPUT-LIGAND-PDBQT: ATOM 26 C20 <1> d -5.226 16.826 27.494 0.00 0.00 -0.030 A
		INPUT-LIGAND-PDBQT: ENDBRANCH 20 21
		INPUT-LIGAND-PDBQT: ENDBRANCH 4 20
		INPUT-LIGAND-PDBQT: BRANCH 5 27
		INPUT-LIGAND-PDBQT: ATOM 27 O2 <1> d -9.929 19.274 26.998 0.00 0.00 -0.528 OA
		INPUT-LIGAND-PDBQT: ATOM 28 H5 <1> d -9.892 19.779 27.814 0.00 0.00 0.316 HD
		INPUT-LIGAND-PDBQT: ENDBRANCH 5 27
		INPUT-LIGAND-PDBQT: BRANCH 8 29
		INPUT-LIGAND-PDBQT: ATOM 29 C7 <1> d -9.271 14.491 30.215 0.00 0.00 0.248 C
		INPUT-LIGAND-PDBQT: BRANCH 29 30
		INPUT-LIGAND-PDBQT: ATOM 30 C32 <1> d -9.374 15.148 31.571 0.00 0.00 -0.012 A
		INPUT-LIGAND-PDBQT: ATOM 31 C41 <1> d -8.574 16.252 31.962 0.00 0.00 -0.020 A
		INPUT-LIGAND-PDBQT: ATOM 32 C40 <1> d -8.605 16.691 33.288 0.00 0.00 0.004 A
		INPUT-LIGAND-PDBQT: ATOM 33 C39 <1> d -9.455 16.028 34.212 0.00 0.00 0.007 A
		INPUT-LIGAND-PDBQT: ATOM 34 C34 <1> d -10.272 14.926 33.800 0.00 0.00 0.030 A
		INPUT-LIGAND-PDBQT: ATOM 35 C38 <1> d -9.540 16.475 35.553 0.00 0.00 -0.010 A
		INPUT-LIGAND-PDBQT: ATOM 36 C33 <1> d -10.228 14.492 32.477 0.00 0.00 -0.035 A
		INPUT-LIGAND-PDBQT: ATOM 37 C35 <1> d -11.156 14.282 34.709 0.00 0.00 -0.013 A
		INPUT-LIGAND-PDBQT: ATOM 38 C36 <1> d -11.245 14.748 36.044 0.00 0.00 0.015 A
		INPUT-LIGAND-PDBQT: ATOM 39 C37 <1> d -10.435 15.837 36.451 0.00 0.00 0.006 A
		INPUT-LIGAND-PDBQT: ENDBRANCH 29 30
		INPUT-LIGAND-PDBQT: ENDBRANCH 8 29
		INPUT-LIGAND-PDBQT: BRANCH 6 40
		INPUT-LIGAND-PDBQT: ATOM 40 O3 <1> d -11.692 18.254 29.020 0.00 0.00 -0.535 OA
		INPUT-LIGAND-PDBQT: ATOM 41 H7 <1> d -11.807 18.311 29.971 0.00 0.00 0.318 HD
		INPUT-LIGAND-PDBQT: ENDBRANCH 6 40
		INPUT-LIGAND-PDBQT: BRANCH 7 42
		INPUT-LIGAND-PDBQT: ATOM 42 C25 <1> d -11.712 15.451 28.079 0.00 0.00 0.012 C
		INPUT-LIGAND-PDBQT: BRANCH 42 43
		INPUT-LIGAND-PDBQT: ATOM 43 C26 <1> d -12.310 14.248 28.779 0.00 0.00 0.064 A
		INPUT-LIGAND-PDBQT: ATOM 44 C31 <1> d -11.992 12.954 28.304 0.00 0.00 -0.036 A
		INPUT-LIGAND-PDBQT: ATOM 45 C30 <1> d -12.529 11.814 28.944 0.00 0.00 0.035 A
		INPUT-LIGAND-PDBQT: ATOM 46 C29 <1> d -13.374 11.982 30.058 0.00 0.00 -0.032 A
		INPUT-LIGAND-PDBQT: ATOM 47 C28 <1> d -13.700 13.281 30.542 0.00 0.00 0.027 A
		INPUT-LIGAND-PDBQT: ATOM 48 C27 <1> d -13.167 14.422 29.898 0.00 0.00 -0.058 A
		INPUT-LIGAND-PDBQT: ENDBRANCH 42 43
		INPUT-LIGAND-PDBQT: ENDBRANCH 7 42
		INPUT-LIGAND-PDBQT: TORSDOF 10


		FINAL DOCKED STATE:
		________________________


		Run: 1 / 1
		Time taken for this run: 7039.690s

		DOCKED: MODEL 1
		DOCKED: USER Run = 1
		DOCKED: USER
		DOCKED: USER Estimated Free Energy of Binding = -8.14 kcal/mol [=(1)+(2)+(3)-(4)]
		DOCKED: USER
		DOCKED: USER (1) Final Intermolecular Energy = -11.12 kcal/mol
		DOCKED: USER vdW + Hbond + desolv Energy = -10.07 kcal/mol
		DOCKED: USER Electrostatic Energy = -1.05 kcal/mol
		DOCKED: USER (2) Final Total Internal Energy = -2.22 kcal/mol
		DOCKED: USER (3) Torsional Free Energy = +2.98 kcal/mol
		DOCKED: USER (4) Unbound System's Energy = -2.22 kcal/mol
		DOCKED: USER
		DOCKED: USER
		DOCKED: REMARK
		DOCKED: REMARK 10 active torsions:
		DOCKED: REMARK status: ('A' for Active; 'I' for Inactive)
		DOCKED: REMARK 1 A between atoms: C2_4 and N1_3
		DOCKED: REMARK 2 A between atoms: C8_13 and C2_4
		DOCKED: REMARK 3 A between atoms: C3_5 and C18_23
		DOCKED: REMARK 4 A between atoms: O2_7 and C4_6
		DOCKED: REMARK 5 A between atoms: C5_8 and O3_9
		DOCKED: REMARK 6 A between atoms: C25_30 and C6_10
		DOCKED: REMARK 7 A between atoms: N2_11 and C7_12
		DOCKED: REMARK 8 A between atoms: C7_12 and C32_37
		DOCKED: REMARK 9 A between atoms: C19_24 and C18_23
		DOCKED: REMARK 10 A between atoms: C25_30 and C26_31
		DOCKED: USER x y z vdW Elec q Type
		DOCKED: USER _______ _______ _______ _____ _____ ______ ____
		DOCKED: ROOT
		DOCKED: ATOM 1 C1 <1> d -9.005 14.765 27.936 -0.31 +0.11 +0.681 C
		DOCKED: ATOM 2 O1 <1> d -8.388 13.709 27.934 -0.94 -0.51 -0.613 OA
		DOCKED: ATOM 3 N1 <1> d -8.983 15.506 26.788 -0.21 +0.03 -0.450 N
		DOCKED: ATOM 4 C3 <1> d -9.067 16.981 26.756 -0.21 -0.09 +0.205 C
		DOCKED: ATOM 5 C4 <1> d -10.383 17.612 27.191 -0.27 -0.31 +0.261 C
		DOCKED: ATOM 6 C5 <1> d -10.598 17.521 28.695 -0.32 -0.16 +0.148 C
		DOCKED: ATOM 7 C6 <1> d -10.819 16.074 29.115 -0.21 -0.09 +0.189 C
		DOCKED: ATOM 8 N2 <1> d -9.670 15.154 29.069 -0.20 +0.04 -0.450 N
		DOCKED: ENDROOT
		DOCKED: BRANCH 3 9
		DOCKED: ATOM 9 C2 <1> d -8.597 14.779 25.571 -0.32 +0.02 +0.253 C
		DOCKED: BRANCH 9 10
		DOCKED: ATOM 10 C8 <1> d -8.903 15.361 24.215 -0.25 +0.00 -0.005 A
		DOCKED: ATOM 11 C17 <1> d -7.821 15.421 23.312 -0.25 +0.00 -0.038 A
		DOCKED: ATOM 12 C16 <1> d -8.068 15.810 21.985 -0.26 -0.00 +0.036 A
		DOCKED: ATOM 13 C15 <1> d -7.000 15.833 21.052 -0.26 -0.00 -0.016 A
		DOCKED: ATOM 14 C11 <1> d -9.395 16.141 21.567 -0.33 -0.00 +0.004 A
		DOCKED: ATOM 15 C14 <1> d -7.241 16.171 19.702 -0.26 -0.00 +0.010 A
		DOCKED: ATOM 16 C13 <1> d -8.546 16.480 19.301 -0.37 +0.00 -0.000 A
		DOCKED: ATOM 17 C12 <1> d -9.625 16.469 20.218 -0.40 +0.00 -0.007 A
		DOCKED: ATOM 18 C10 <1> d -10.476 16.100 22.483 -0.29 -0.00 +0.008 A
		DOCKED: ATOM 19 C9 <1> d -10.222 15.712 23.815 -0.28 +0.00 -0.015 A
		DOCKED: ENDBRANCH 9 10
		DOCKED: ENDBRANCH 3 9
		DOCKED: BRANCH 4 20
		DOCKED: ATOM 20 C18 <1> d -7.768 17.583 27.386 -0.22 +0.00 -0.009 C
		DOCKED: BRANCH 20 21
		DOCKED: ATOM 21 C19 <1> d -7.036 18.500 26.413 -0.18 -0.02 +0.056 A
		DOCKED: ATOM 22 C24 <1> d -7.259 18.375 25.018 -0.14 +0.02 -0.044 A
		DOCKED: ATOM 23 C23 <1> d -6.492 19.137 24.112 -0.15 -0.01 +0.026 A
		DOCKED: ATOM 24 C22 <1> d -5.496 20.021 24.596 -0.06 +0.00 -0.029 A
		DOCKED: ATOM 25 C21 <1> d -5.269 20.165 25.980 -0.23 -0.00 +0.028 A
		DOCKED: ATOM 26 C20 <1> d -6.048 19.408 26.892 -0.23 +0.01 -0.030 A
		DOCKED: ENDBRANCH 20 21
		DOCKED: ENDBRANCH 4 20
		DOCKED: BRANCH 5 27
		DOCKED: ATOM 27 O2 <1> d -10.272 18.930 26.732 -0.51 +0.80 -0.528 OA
		DOCKED: ATOM 28 H5 <1> d -10.996 19.454 27.085 -0.55 -0.89 +0.316 HD
		DOCKED: ENDBRANCH 5 27
		DOCKED: BRANCH 8 29
		DOCKED: ATOM 29 C7 <1> d -9.329 14.469 30.319 -0.29 +0.01 +0.248 C
		DOCKED: BRANCH 29 30
		DOCKED: ATOM 30 C32 <1> d -9.187 15.266 31.594 -0.24 +0.00 -0.012 A
		DOCKED: ATOM 31 C41 <1> d -8.412 16.450 31.687 -0.27 +0.00 -0.020 A
		DOCKED: ATOM 32 C40 <1> d -8.189 17.032 32.938 -0.33 -0.00 +0.004 A
		DOCKED: ATOM 33 C39 <1> d -8.763 16.429 34.088 -0.34 -0.00 +0.007 A
		DOCKED: ATOM 34 C34 <1> d -9.560 15.244 33.978 -0.25 +0.00 +0.030 A
		DOCKED: ATOM 35 C38 <1> d -8.590 17.017 35.365 -0.40 +0.00 -0.010 A
		DOCKED: ATOM 36 C33 <1> d -9.769 14.668 32.727 -0.23 +0.00 -0.035 A
		DOCKED: ATOM 37 C35 <1> d -10.171 14.656 35.120 -0.24 -0.00 -0.013 A
		DOCKED: ATOM 38 C36 <1> d -10.005 15.263 36.389 -0.34 -0.00 +0.015 A
		DOCKED: ATOM 39 C37 <1> d -9.216 16.434 36.498 -0.39 -0.00 +0.006 A
		DOCKED: ENDBRANCH 29 30
		DOCKED: ENDBRANCH 8 29
		DOCKED: BRANCH 6 40
		DOCKED: ATOM 40 O3 <1> d -11.741 18.228 29.095 -0.53 +0.82 -0.535 OA
		DOCKED: ATOM 41 H7 <1> d -11.764 19.079 28.651 -0.60 -0.85 +0.318 HD
		DOCKED: ENDBRANCH 6 40
		DOCKED: BRANCH 7 42
		DOCKED: ATOM 42 C25 <1> d -12.029 15.350 28.481 -0.24 -0.01 +0.012 C
		DOCKED: BRANCH 42 43
		DOCKED: ATOM 43 C26 <1> d -12.369 14.079 29.232 -0.16 -0.01 +0.064 A
		DOCKED: ATOM 44 C31 <1> d -12.088 12.832 28.627 -0.28 +0.00 -0.036 A
		DOCKED: ATOM 45 C30 <1> d -12.387 11.631 29.309 -0.30 -0.00 +0.035 A
		DOCKED: ATOM 46 C29 <1> d -12.959 11.692 30.594 -0.20 +0.00 -0.032 A
		DOCKED: ATOM 47 C28 <1> d -13.246 12.943 31.211 -0.14 +0.00 +0.027 A
		DOCKED: ATOM 48 C27 <1> d -12.952 14.145 30.526 -0.14 +0.01 -0.058 A
		DOCKED: ENDBRANCH 42 43
		DOCKED: ENDBRANCH 7 42
		DOCKED: TORSDOF 10
		DOCKED: TER
		DOCKED: ENDMDL
		________________________________________________________________________________


		CLUSTERING HISTOGRAM
		____________________


		________________________________________________________________________________
		\| \| \| \| \|
		Clus \| Lowest \| Run \| Mean \| Num \| Histogram
		-ter \| Binding \| \| Binding \| in \|
		Rank \| Energy \| \| Energy \| Clus\| 5 10 15 20 25 30 35
		_____\|___________\|_____\|___________\|_____\|____:____\|____:____\|____:____\|____:___
		1 \| -8.14 \| 1 \| -8.14 \| 1 \|#
		_____\|___________\|_____\|___________\|_____\|______________________________________


		RMSD TABLE
		__________


		_____________________________________________________________________
		\| \| \| \| \| \|
		Rank \| Sub- \| Run \| Binding \| Cluster \| Reference \| Grep
		\| Rank \| \| Energy \| RMSD \| RMSD \| Pattern
		_____\|______\|______\|___________\|_________\|_________________\|___________
		1 1 1 -8.14 0.00 1.16 RANKING