PK uA$58wx: RasmolComm.pyUT SDSDUx""" RasmolComm Routines to connect to a running Rasmol. """ import time import socket import select from AccessGrid import Log log = Log.GetLogger('SharedRasmol') class RasmolCommHandler: def dialHandler(self): pass def rotHandler(self): pass def displayHandler(self): pass def colourHandler(self): pass def optionHandler(self): pass class RasmolComm: def __init__(self, host, port, rasmolHandler=RasmolCommHandler()): self.socket = socket.socket(socket.AF_INET, socket.SOCK_STREAM) connected = 0 while not connected: try: self.socket.connect((host, port)) connected = 1 except: log.exception("Exception initializing RasmolComm") time.sleep(0.3) rc = self.socket.setsockopt(socket.IPPROTO_TCP, socket.TCP_NODELAY, 1) self.socket.setblocking(0) self.wfile = self.socket.makefile("wb") self.rfile = self.socket.makefile("rb") self.rasmolHandler = rasmolHandler log.debug( "RasmolComm Connected") self.buf = '' def RegisterAdvise(self): """ Tell our rasmol we want dials and rot information. Need to sleep in order for them to be picked up (race in the rasmol app itself, perhaps). """ try: self.wfile.write("Advise: Dials\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Advise: Rot\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Advise: DisplayMode\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Advise: Colour\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Advise: Option\n") self.wfile.flush() time.sleep(0.1) except (socket.error,IOError): log.exception('Exception registering with rasmol for events') def UnregisterAdvise(self): """ Tell our rasmol we don't want dials and rot information. Need to sleep in order for them to be picked up (race in the rasmol app itself, perhaps). """ try: self.wfile.write("Unadvise: Dials\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Unadvise: Rot\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Unadvise: DisplayMode\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Unadvise: Colour\n") self.wfile.flush() time.sleep(0.1) self.wfile.write("Unadvise: Option\n") self.wfile.flush() time.sleep(0.1) except (socket.error,IOError): log.exception('Exception unregistering with rasmol for events') def poll(self): res = select.select([self.socket], [], [], 0) read_ready = res[0] if len(read_ready) == 0: return return self.readData() def wait(self): select.select([self.socket], [], [], None) return self.readData() def readData(self): pkt = self.socket.recv(1024) if pkt is None or pkt == "": log.info( "RasmolComm EOF") return 1 log.debug( "Got %d bytes: %s", len(pkt), pkt) self.buf += pkt while 1: log.debug( "buf: <%s>", self.buf) x = self.buf.find('\n') if x < 0: return None l = self.buf[:x].strip() if l[0] == "\0": l = l[1:] log.debug( "x=%s line: <%s>\n", x, l) self.handleLine(l) self.buf = self.buf[x+1:] return None def readAllData(self): """ Read data until we hit end of file. """ done = None while not done: log.info( "rasmolcom waiting") done = self.wait() log.info( "readalldata done") def handleLine(self, line): if line.startswith("Dials:"): x = line.split(None, 1) dials = x[1] self.rasmolHandler.dialHandler(self, dials) return if line.startswith("Rot:"): x = line.split(None, 1) vals = x[1] self.rasmolHandler.rotHandler(self, vals) return if line.startswith("DisplayMode:"): x = line.split(None, 1) vals = x[1] self.rasmolHandler.displayHandler(self, vals) return if line.startswith("Colour:"): x = line.split(None, 1) vals = x[1] self.rasmolHandler.colourHandler(self, vals) return if line.startswith("Option:"): x = line.split(None, 1) vals = x[1] self.rasmolHandler.optionHandler(self, vals) return def setDials(self, sender, dials): cmd = "set dials " + dials +"\n" log.debug( "Cmd: <%s>", cmd) self.wfile.write(cmd) self.wfile.flush() def setRotate(self, sender, vals): cmd = "set rotate " + vals + "\n" log.debug( "Cmd: <%s>", cmd) self.wfile.write(cmd) self.wfile.flush() def setDisplay(self, sender, displaySetting): cmd = "set displaymode " + displaySetting + "\n" log.debug( "Cmd: <%s>", cmd) self.wfile.write(cmd) self.wfile.flush() def setColour(self, sender, colourSetting): cmd = "set colour " + colourSetting + "\n" log.debug( "Cmd: <%s>" , cmd) self.wfile.write(cmd) self.wfile.flush() def setOption(self, sender, optionSetting): cmd = "set option " + optionSetting + "\n" log.debug( "Cmd: <%s>", cmd) self.wfile.write(cmd) self.wfile.flush() def loadFile(self, file): self.wfile.write("zap\n"); self.wfile.flush() time.sleep(0.1) cmd = 'load "%s"\n' % (file) log.debug( "Sending load: <%s>", cmd) self.wfile.write(cmd) self.wfile.flush() time.sleep(0.1) if __name__ == "__main__": r1 = RasmolComm("localhost", 10000, None) handler = RasmolCommHandler() handler.dialHandler = r1.setDials handler.rotHandler = r1.setRotate handler.displayHandler = r1.setDisplay handler.colourHandler = r1.setColour handler.optionHandler = r1.setOption r2 = RasmolComm("localhost", 21069, handler) done1 = done2 = None while not (done1 or done2): done1 = r1.poll() done2 = r2.poll() PK Y<0]c SharedRasmol.appUT @6SDUx[application] name = Shared Rasmol mimetype = application/x-ag-shared-rasmol extension = sharedrasmol files = SharedRasmol.py rasmol.exe rasmol RasmolComm.py [commands] Open = %(python)s SharedRasmol.py %(venueUrl)s %(appUrl)s PK uA$5 ]]SharedRasmol.pyUT SDSDUx#!/usr/bin/python2 """ Shared Rasmol application driver. Any instance of a SharedRasmol can instigate a model load. This will send a Load event with the name of the file to load. Command note: before loading a new molecule, the underlying rasmol app must be sent a 'zap' command to unload the previous molecule. Each instance is either a Leader or a Follower. At any given time, there is one leader and (n-1) followers (following is implicit). A Leader transmits via the Dials or Rot event any changes to the transforms of the local rasmol instance. A Follower relays Dials or Rot event data to the local rasmol instance. To begin leading, a SharedRasmol issues the TakeLead event, registers the local rasmol for updates, and starts sending Dials and Rot messages. To quit leading, a SharedRasmol issues the RelinquishLead event, and unregisters the local rasmol for updates. SharedRasmol registers with Rasmol for several events: The Dials event contains 8 floating point numbers, in ascii, that represent the DialValues array within rasmol. These represent, roughly speaking, the X/Y/Z rotation, X/Y/Z translation, and two other parameters unclear from reading the code, something relating to zoom. The Rot event contains 9 floating point numbers, comprising the X, Y, and Z rotation angles. The Display event contains an integer that identifies the current display mode. The Colour event contains an integer that identifies the current colour setting. The Option event contains an integer, the first seven bits of which identify the current option state. The Option state is set wholesale every time, to ensure state coherence. Some options don't work: Hydrogens and HetaGroups select atoms in the molecule, and the Labels option doesn't work because it requires a small factoring step in Rasmol (I was finished with factoring steps, so not doing it for now). """ from wxPython.wx import * import os import os.path import socket import sys import threading import time import tempfile import RasmolComm from AccessGrid import Events from AccessGrid import EventClient from AccessGrid import Log from AccessGrid import Utilities from AccessGrid import ClientProfile from AccessGrid import DataStoreClient, DataStoreClientUI from AccessGrid import Platform from AccessGrid.hosting import Client from AccessGrid.Platform.ProcessManager import ProcessManager from AccessGrid import Toolkit from AccessGrid.Platform.Config import UserConfig log = Log.GetLogger('SharedRasmol') class SharedRasmolGUI(wxPanel): """ Main GUI for the shared Rasmol. This is a panel so that it can be embeddable into either a standalone wxFrame or into a larger application. Named controls: self.leadControlButton: When we're not leading, says "Take lead"; when we're leading, says "Relinquish lead". Invokes OnChangeLead() self.leaderText: Shows the name of the current leader. Other controls: Load file: Brings up a venue file browser. Invokes OnLoadFile() Handlers exported: SetLeaderName(): invoked when a new leader is selected. SetLead(amLeading): invoke when we become or lose the lead. """ def __init__(self, parent, id, app): wxPanel.__init__(self, parent, id) self.app = app self.sizer = wxBoxSizer(wxVERTICAL) self.leaderText = wxStaticText(self, -1, "Leader: ") self.sizer.Add(self.leaderText, 0, wxEXPAND|wxALL, 4) self.leadControlButton = wxButton(self, -1, "Take lead") self.sizer.Add(self.leadControlButton, 0, wxEXPAND|wxALL, 0) EVT_BUTTON(self, self.leadControlButton.GetId(), self.OnChangeLead) self.SetSizer(self.sizer) self.SetAutoLayout(1) self.Fit() # # Initialize state from the app. # self.SetLead(self.app.leading) def OnChangeLead(self, event): self.app.OnGUIChangeLead() def SetLeaderName(self, name): self.leaderText.SetLabel("Leader: " + name) def SetLead(self, amLeading): if amLeading: self.leadControlButton.SetLabel("Relinquish Lead") else: self.leadControlButton.SetLabel("Take Lead") def OnLoadFile(self, event): self.app.datastore.LoadData(); chooser = DataStoreClientUI.DataStoreFileChooser(self.app.datastore, message = "Pick a molecule file") f = chooser.run() if f is None: return self.app.OnGUILoadFile(f) class SharedRasmolFrame(wxFrame): FILE_OPEN = wxNewId() FILE_EXIT = wxNewId() def __init__(self, parent,app): wxFrame.__init__(self, parent, -1, "Shared Rasmol", size = wxSize(200,100)) self.app = app self.panel = SharedRasmolGUI(self, -1, app) # - Create menu bar menubar = wxMenuBar() fileMenu = wxMenu() fileMenu.Append(self.FILE_OPEN,"&Open...", "Open file from venue") fileMenu.Append(self.FILE_EXIT,"&Exit", "Exit") menubar.Append(fileMenu, "&File") self.SetMenuBar(menubar) EVT_MENU(self, self.FILE_OPEN, self.OnLoadFile) EVT_MENU(self, self.FILE_EXIT, self.OnClose) EVT_CLOSE(self, self.OnClose) def OnClose(self, event): log.info( "Close down") self.app.Shutdown() self.Destroy() def OnLoadFile(self, event): self.panel.OnLoadFile(event) class SharedRasmolApp(RasmolComm.RasmolCommHandler): """ This is the core SharedRasmol application implementation class. It creates the local rasmol process, storing the process identifier in self.rasmolPID. We assume that the program to be run is "rasmol.exe" (for windows) or "rasmol" (for linux), located in the current directory. The shared application installer must currently ensure that this is the case. This is clearly a place for possible future generalization, but this gets us up and running quickly. It maintains a RasMolComm instance for communicating with the local rasmol process. This is stored in self.rasmolComm. Since wxWindows does not support registering for file handle input, a thread is spawned to wait for input from the rasmol. The data read from the rasmol is passed to the app via calls to local handlers using wxCallAfter. It is derived from the RasmolCommHandler, which defines a set of handlers for events that occur in Rasmol. """ dialCount = 0 rotCount = 0 def __init__(self, appURL, venueURL, rasmolPath = None): """ Constructor. @param appURL: SOAP URL for the application object. @param venueURL: SOAP URL to the venue. @param rasmolPath: Pathname of the rasmol executable. Defaults to "rasmol". """ self.appURL = appURL self.venueURL = venueURL if rasmolPath == None: if Platform.isWindows(): self.rasmolPath = "rasmol.exe" else: self.rasmolPath = "./rasmol" # Set this class up as a RasmolCommHandler self.dialHandler = self.OnRasmolDials self.rotHandler = self.OnRasmolRot self.displayHandler = self.OnRasmolSetDisplay self.colourHandler = self.OnRasmolSetColour self.optionHandler = self.OnRasmolSetOption # # Lead state # self.leading = 0 # # Venue connectivity intialization. # self.InitVenue() self.ConnectToEC() self.RegisterECHandlers() self.pm = ProcessManager() # # Create the local rasmol app. # self.StartRasmol() self.lastRotTime = 0 self.lastDialTime = 0 threading.Thread(target=self.VenueSyncThread).start() def SyncAppState(self): # # Load the current file, if any # filename = self.app.GetData(self.privId,"filename") if filename: try: self.LoadFile(filename) except DataStoreClient.FileNotFound: log.exception( "File %s not found" ,filename) # # Apply the current transformation # rot = self.app.GetData(self.privId,"rotation") if rot: try: self.SetRotation(rot) except: log.exception( "Failed to sync rotation") dials = self.app.GetData(self.privId,"dials") if dials: try: self.SetDials(dials) except: log.exception( "Failed to sync dials") # # Set the display mode # displayMode = self.app.GetData(self.privId,"displayMode") if displayMode: try: self.SetDisplayMode(displayMode) except: log.exception( "Failed to sync display mode") # # Set the colour # colourSetting = self.app.GetData(self.privId,"colourSetting") if colourSetting: try: self.SetColour(colourSetting) except: log.exception( "Failed to sync colour setting") # # Set the option # optionSetting = self.app.GetData(self.privId,"optionSetting") if optionSetting: try: self.SetOption(optionSetting) except: log.exception( "Failed to sync option setting") # Set the name of the leader leader = self.app.GetData(self.privId,"leader") if leader: self.gui.SetLeaderName(leader) def SetGUI(self, gui): self.gui = gui def Shutdown(self): """ Close down the app. """ if self.leading: self.RelinquishLead(1) self.leading = 0 # Terminate the rasmol process self.pm.TerminateAllProcesses() def InitVenue(self): """ Initialize Venue-based stuff. We obtain self.userName from the local client profile, and set it to the local hostname if the user hasn't initialized his profile yet. We retrieve the datastore from the venue, saving it in self.datastore. We create a proxy to the app object, storing it in self.app. """ # # Prod the local client profile to get our name. self.userName = "Unknown" profileFile = UserConfig.instance().GetProfile() if os.path.isfile(profileFile): profile = ClientProfile.ClientProfile(profileFile) if not profile.IsDefault(): self.userName = profile.GetName() self.datastore = DataStoreClient.GetVenueDataStore(self.venueURL) self.app = Client.SecureHandle(self.appURL).GetProxy() self.pubId, self.privId = self.app.Join() log.info( "Joined: privId=%s pubId=%s", self.privId, self.pubId) def ConnectToEC(self): """ Connect to the app's event channel. """ (self.channelId, (ehost, eport) ) = \ self.app.GetDataChannel(self.privId) log.info( "Got channel info %s %s %s", self.channelId, ehost, str(eport)) self.eventClient = EventClient.EventClient(self.privId, (ehost, eport), self.channelId) self.eventClient.start() self.eventClient.Send(Events.ConnectEvent(self.channelId, self.privId)) def RegisterECHandlers(self): """ Register with the Venue event channel. """ self.eventClient.RegisterCallback("Dials", self.OnRemoteDials) self.eventClient.RegisterCallback("Rot", self.OnRemoteRot) self.eventClient.RegisterCallback("SetDisplay", self.OnRemoteSetDisplay) self.eventClient.RegisterCallback("SetColour", self.OnRemoteSetColour) self.eventClient.RegisterCallback("SetOption", self.OnRemoteSetOption) self.eventClient.RegisterCallback("Load", self.OnRemoteLoad) self.eventClient.RegisterCallback("TakeLead", self.OnRemoteTakeLead) self.eventClient.RegisterCallback("RelinquishLead", self.OnRemoteRelinquishLead) def StartRasmol(self): """ Create the rasmol application process. We create a socket, bind to it, snag the port, and close it again. This gives us a port that we're fairly well assured won't be used by another process; we pass that to the rasmol app for its IPC-listener port. After the process is running, we create a RasmolComm object to talk to the new rasmol. """ s = socket.socket(socket.AF_INET, socket.SOCK_STREAM) s.bind(('', 0)) info = s.getsockname() s.close() self.rasmolPort = info[1] log.info( "Chose port %s", str(self.rasmolPort)) self.rasmolPID = self.pm.StartProcess(self.rasmolPath, ["-port", str(self.rasmolPort) ]) self.rasmolComm = RasmolComm.RasmolComm("localhost", self.rasmolPort, self) # # Start the thread to wait for rasmol network input. # self.rasmolThread = threading.Thread(target = self.rasmolComm.readAllData) self.rasmolThread.setDaemon(1) self.rasmolThread.start() def VenueSyncThread(self): threshold = 1 while 1: if self.leading: now = time.time() # Set rotation values in venue data if self.lastRotTime and now - self.lastRotTime > threshold: self.app.SetData(self.privId,"rotation",self.rot) self.eventClient.Send(Events.Event("Rot", self.channelId, [self.pubId, self.rot])) self.lastRotTime = 0 # Set dials values in venue data if self.lastDialTime and now - self.lastDialTime > threshold: self.app.SetData(self.privId,"dials",self.dials) self.eventClient.Send(Events.Event("Dials", self.channelId, [self.pubId, self.dials])) self.lastDialTime = 0 time.sleep(.5) ########################################## # # Core app logic. # def TakeLead(self, notify): """ Begin leading. Issue a TakeLead message. Poke the rasmolcomm to start getting events. """ self.rasmolComm.RegisterAdvise() self.leading = 1 self.gui.SetLead(self.leading) if notify: self.app.SetData(self.privId,"leader",self.userName) self.eventClient.Send(Events.Event("TakeLead", self.channelId, [self.pubId, self.userName])) def RelinquishLead(self, notify): """ Stop leading. Issue a RelinquishLead message. Poke the rasmolcomm to stop getting events. """ self.rasmolComm.UnregisterAdvise() self.leading = 0 self.gui.SetLead(self.leading) if notify: self.app.SetData(self.privId,"leader","") self.eventClient.Send(Events.Event("RelinquishLead", self.channelId, [self.pubId, self.userName])) def LoadFile(self, filename): """ Load filename from the venue datastore. """ base, suffix = os.path.splitext(filename) local = tempfile.mktemp(suffix) log.info( "Loading file %s from datastore %s to %s", filename, self.datastore, local) self.datastore.Download(filename, local) if os.path.isfile(local): self.rasmolComm.loadFile(local) else: log.info( "Can't load file %s", local) def SetRotation(self,rotation): self.rasmolComm.setRotate(None, rotation) def SetDials(self,dials): self.rasmolComm.setDials(None, dials) def SetDisplayMode(self,displayMode): self.rasmolComm.setDisplay(None, displayMode) def SetColour(self,colourSetting): self.rasmolComm.setColour(None, colourSetting) def SetOption(self,optionSetting): self.rasmolComm.setOption(None, optionSetting) ########################################## # # Events coming in from the local rasmol. # def OnRasmolDials(self, commObj, dials): """ RasmolComm handler for local dials events. """ self.dials = dials self.lastDialTime = time.time() self.dialCount +=1 if self.leading and self.dialCount > 3: self.eventClient.Send(Events.Event("Dials", self.channelId, [self.pubId, dials])) self.dialCount = 0 def OnRasmolRot(self, commObj, rot): """ RasmolComm handler for local rot matrix events. """ self.rot = rot self.lastRotTime = time.time() self.rotCount +=1 if self.leading and self.rotCount > 3: self.eventClient.Send(Events.Event("Rot", self.channelId, [self.pubId, rot])) self.rotCount = 0 def OnRasmolSetDisplay(self, commObj, displayMode): """ RasmolComm handler for local display mode events. """ log.debug( "OnRasmolSetDisplay %s", displayMode) if self.leading: self.eventClient.Send(Events.Event("SetDisplay", self.channelId, [self.pubId, displayMode])) self.app.SetData(self.privId,"displayMode",displayMode) def OnRasmolSetColour(self, commObj, colourSetting): """ RasmolComm handler for local colour events. """ log.debug( "OnRasmolSetColour %s", colourSetting) if self.leading: self.eventClient.Send(Events.Event("SetColour", self.channelId, [self.pubId, colourSetting])) self.app.SetData(self.privId,"colourSetting",colourSetting) def OnRasmolSetOption(self, commObj, optionSetting): """ RasmolComm handler for local option events. The list of options is as follows: slabmode hydrogens hetero atoms specular shadows stereo labels """ if self.leading: self.eventClient.Send(Events.Event("SetOption", self.channelId, [self.pubId, optionSetting])) self.app.SetData(self.privId,"optionSetting",optionSetting) # # Events coming in from the AG event channel. # def OnRemoteDials(self, event): """ Dials update from the leader. Ignore data from this process. """ if event.data[0] == self.pubId: return dials = event.data[1] try: self.SetDials(dials) except Exception: log.exception("Failure setting dials values") def OnRemoteRot(self, event): """ Rotation matrix update from the leader. Ignore data from this process. """ if event.data[0] == self.pubId: return rot = event.data[1] try: self.SetRotation(rot) except Exception: log.exception("Failure setting rotation") def OnRemoteSetDisplay(self, event): """ Display setting update from the leader. Ignore data from this process. """ if event.data[0] == self.pubId: return displayMode = event.data[1] try: self.SetDisplayMode(displayMode) except Exception: log.exception("Failure setting display mode %s", displayMode) def OnRemoteSetColour(self, event): """ Colour setting update from the leader. Ignore data from this process. """ if event.data[0] == self.pubId: return colourSetting = event.data[1] try: self.SetColour(colourSetting) except Exception: log.exception("Failure setting colour") def OnRemoteSetOption(self, event): """ Option setting update from the leader. Ignore data from this process. """ if event.data[0] == self.pubId: return optionSetting = event.data[1] try: self.SetOption(optionSetting) except Exception: log.exception("Failure setting option") def OnRemoteLoad(self, event): """ File load request. Ignore data from this process. """ if event.data[0] == self.pubId: return f = event.data[1] self.LoadFile(f) def OnRemoteTakeLead(self, event): """ Other app takes the lead. Ignore data from this process. """ if event.data[0] == self.pubId: return leader = event.data[1] log.info( "New remote leader %s", leader) if self.leading: self.RelinquishLead(0) self.gui.SetLeaderName(leader) def OnRemoteRelinquishLead(self, event): """ Other app takes the lead. Ignore data from this process. """ if event.data[0] == self.pubId: return self.gui.SetLeaderName("") # # Event handlers for GUI-triggered events. # def OnGUIChangeLead(self): if self.leading: self.RelinquishLead(1) self.gui.SetLeaderName("") else: self.TakeLead(1) self.gui.SetLeaderName(self.userName) def OnGUILoadFile(self, filename): if self.leading: self.LoadFile(filename) self.eventClient.Send(Events.Event("Load", self.channelId, [self.pubId, filename])) # Store the name of the current file in the app data self.app.SetData(self.privId, "filename", filename) if __name__ == "__main__": if len(sys.argv) != 3: print "Usage: %s venueURL appURL" % (sys.argv[0]) sys.exit(1) wxapp = wxPySimpleApp() venueURL = sys.argv[1] appURL = sys.argv[2] app = Toolkit.CmdlineApplication.instance() app.Initialize("SharedRasmol") log = app.GetLog() rasmolApp = SharedRasmolApp(appURL, venueURL) guiFrame = SharedRasmolFrame(None, rasmolApp) rasmolApp.SetGUI(guiFrame.panel) rasmolApp.SyncAppState() guiFrame.Show(1) wxapp.SetTopWindow(guiFrame) wxapp.MainLoop() os._exit(0) PK uA$5L0Cxn xn rasmolUT SDqCUxELF4 4 ("444{ { <>&   /lib/ld-linux.so.2GNU&|{Eo0xjq." 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EAEE@E[]UE $>E } u E}t EU REEUE$E}u EQExt*E D$E@D$$u E E@$UE BEEUE$E}u EE@$mUE BEEUE$?E}u EE $E } u ExE @D$ED$$/u E NE@@D$E$E}tEE'U EBUE@BPE EEUE$E}u EkE $bE } u ENE@@D$E$E}tEE'U EBUE@BPE EEU(}u EE $E ED$E D$E$`E}uE$E}@tEEwED$ED$E$GE}tEEMED$E $E}tE@E$EE}tUEEEU(}u EE $E ED$ED$E$E}tEEMED$E $E}tE@E$"EE}tUEEEU}u E!E8t EUE B EEU}u EVE8t EEE@@D$E$E}tEEUE@BPE EEU}u E}E8t ElExu EZUE@B E@D$E@D$E@$UE@BPE@ EEUE$E}u EE8t ErU BE;Pv$E @D$E$E}tEEBUE B$E}tEEUE RE EEUSE $mE } u EKE 8t E:UBE ;Pv E@%}t]M EAEE[]UE$E}u EUE ;Bv E@E@@D$E$E}tEEeE@H9E s}4}*} }} EE܍% fu }tEEE}}}ukE @,8?t E @,8.tSE@D$E @,D$E @,@$ D$E D$ D$ED$$hEE@D$E @,D$E @,@$D$E D$ D$ED$$E=E܉D$E $EЃ}tUEЉE }EEU}u EEE@D$ED$E$wE}tEE} t U E@EEU}u EfD$ED$E$E}tEE9E D$ED$E$E}tEEUEEEU}t} uDž<ID$ED$E$@@t@< E 8_uE D$.E $DDuE HDEE D)‰ЉE}tED$E D$E$EEE $E +DE}t ED$D@D$H$HEHD$ ED$ED$E$/@@t@< Dž<.))P dQ x;2R f;uQ P }u $FR }u"(uDžDž(E:;4uDž Q uxfR wQ yuIu0"u Dž&$.USEE}~1E E E EEE;E|E ;EueE E  E E $ E E  Es= ti[]ÐUVS{ -{ 19sƐ{ C9r[^USP{ -{ Xu ]6{ KuUSR  t ЋuX[USR[]PickPickNoCountNameIdentClassImagePickXYZDialsRotDisplayModeColourOptionRasMol Server TCP/IP Port: %d Advise:Unadvise:*** Quit ***.rasmolrcrbHOMERASMOLPATHrasmolrck5Z,@B7Ƶ@KvѶ*p`Ƹ%d%ld %ld %ld %ld %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %d jOpeeeؾ-CQguProfiling Execution! Execution of %d frames Duration = %g seconds -DT!@.Ausage: rasmol [-nodisplay] [-script scriptfile] [[-format] file] formats: -cif -pdb -nmrpdb -mopac -mdl -mol2 -xyz -alchemy -charmm alchemybiosymcifcharmmfdatgaussianmacromodelmdlmmdbmol2mopacnmrpdbpdbshelxxyznodisplayprofprofilenoconnectconnectinsecuresecurescriptwidthwideheighthighportsybylpdbnmrCopyright (C) Herbert J. Bernstein 1998-2001January 20012.7.1.1Copyright (C) Roger Sayle 1992-1999%s Version %s %s %s RasMol Molecular Renderer Roger Sayle, August 1995 *** See "help notice" for further notices *** [32-bit version] No suitable display detected! Display window disabled! -Profile Error: Unable to read data file!Profile Error: No molecule filename!Error: File '%s' not found! Database Error: %s! %s%d %s%d (%d) %s%ld%s%ld %d %d T *V8tRP MOL OP11OP OP22OP 9RFߑ?-C6? !??|=%s%ld %s%d Z@o@Please wait... t?HYDROGENHELIUMLITHIUMBERYLLIUMBORONCARBONNITROGENOXYGENFLUORINENEONSODIUMMAGNESIUMALUMINIUMSILICONPHOSPHORUSSULPHURCHLORINEARGONPOTASSIUMCALCIUMSCANDIUMTITANIUMVANADIUMCHROMIUMMANGANESEIRONCOBALTNICKELCOPPERZINCGALLIUMGERMANIUMARSENICSELENIUMBROMINEKRYPTONRUBIDIUMSTRONTIUMYTTRIUMZIRCONIUMNIOBIUMMOLYBDENUMTECHNETIUMRUTHENIUMRHODIUMPALLADIUMSILVERCADMIUMINDIUMTINANTIMONYTELLURIUMIODINEXENONCAESIUMBARIUMLANTHANUMCERIUMPRASEODYMIUMNEODYMIUMPROMETHIUMSAMARIUMEUROPIUMGADOLINIUMTERBIUMDYSPROSIUMHOLMIUMERBIUMTHULIUMYTTERBIUMLUTETIUMHAFNIUMTANTALUMTUNGSTENRHENIUMOSMIUMIRIDIUMPLATINUMGOLDMERCURYTHALLIUMLEADBISMUTHPOLONIUMASTATINERADONFRANCIUMRADIUMACTINIUMTHORIUMPROTACTINIUMURANIUMNEPTUNIUMPLUTONIUMAMERICIUMCURIUMBERKELIUMCALIFORNIUMEINSTEINIUMFERMIUMMENDELEVIUMNOBELIUMLAWRENCIUMAGLSVTKDINEPRFQYHCMWBZPPACGTXExpression Error: %s!Memory allocation failed"********************************# $$,%f%%%&&&*&&N''(B(*(6))B*X*j*|***"""*#*##*(#4#*@#L#X#**d#*p#|##*##***#****##****##$$@$********************************L$***X$***d$*p$******|$$********************************$**$$$*****$$*$**%%* %'*******'******'**'**B'*6''********************************''*''***'*****((b(********************************n(z(*(********(*(**(*((((**)**)*****)*******)V)*********************************b)n)*z)***)***))***))********************************)))**********6* ++!++*++3+<++E+N++W+`+i+++r++{+++++4?,O,_,o,,-,,,,,,, -44444|/.w0I-0-.-|-f-K/70/i.. 10/.4-0/-.;1v111'2b22-23N3334:4t46Y6Y6666a6r666ALUMINUMANTIMONIESCESIUMMERCURIESPHOSPHORUSESSULFURPHEEEEEEEEEEEEEEEEEEEEEEEEEEEGFFEFEEEGEEEHsGEEEGFFEEEEEEEEEEEE8FFFEFEEEGEEE9GsGEEEGFF@o@cܥL@f@cܥLf@v@v@v@Chain: %c Hetero: Group: %c%c%c %3d (%c) Atom: %c%c%c%c %5d %c%c%c%c;%c %5d Coordinates: %9.3f %9.3f %9.3f @o@@RasMol> @a``%a~aaSaafc>ddd3eeee7gBfmfffffff g!g ^ ",line %d: : !j!j!j!j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j!j!j*j!j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j!j*j!j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j*j!j!j!jHOME..Z.gz.zrbRASMOLCIFcifEmVllEmlqllllllmEmm%m5mRASMOLPDBPATHRASMOLMOL2PATHRASMOLMMDBPATHRASMOLMOLPATHRASMOLMDLPATHRASMOLXYZPATHRASMOLCIFPATHtrap "" 13; uncompress -c %s 2> /dev/null trap "" 13; gzip -cdq %s 2> /dev/null rokooookoooooooooooinline' rasmol.hlpRASMOLPATH/usr/X11R6/lib/rasmol/"+4=OFX'! 2.7.1.1RasMol Version %s CisBondCutOff = %d Y@0Gg$=۪Ǡ!lHv,TufȜG¢h`ΤModel: %d (%d/%d) atoms (%d/%d) groups no group completely selected Model: %d Chain : %-3d %s ...... %s %s A ...... %g %s B ...... %g %s C ...... %g %s alpha .. %g %s beta ... %g %s gamma .. %g cܥL@*** RasMol script interrupted! *** %n%r:%c.%a%A%n%r.%a%A%e%i%A@@@@_Lw7|rOy2K32T#>yA+ -"IPC ErrorKi@No atoms selected! %ld atoms selected! 1 atom selected! Warning: Unable to allocate shade! ?@o@d@D@NEWWWW!*3<##O$O$?$$%$)G+}(6'Warning: No user supplied colour records! /$?-DT! @-DT! @?=QuL N=QO=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=QJ=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=Q=QKRenderer Error: Unable to allocate %s!depth bufferY bucketsitem bufferframe buffer/$?voxel item5@: @MbP?@@MbPXYZ?@o@4@I@f@%d (%d)Atom: %d Hetero: Group: %d Chain: Model: %d Coordinates: %9.3f %9.3f %9.3f %n%r.%a%e%i%ARotating about Atom #: Distance : %.3f Angle : %.1f Torsion @o@@: @Renderer Error: Unable to allocate %s!label%n%r:%c%n%r%c%n%r%eNC5'3'monitorError: Duplicate atom serial numbers! Error: Atom serial number %ds %d and %d not found! dot surfacedot vector tabledot vectorsprobe vectors-DT! @-DT!@%ld dots read from file 1 dot read from file No dots read from file! ?@?@@o@Graphics Error: %s!-*-helvetica-bold-o-normal-*-14-*-*-serf-bold-o-normal-*-14-*-*-*-bold-o-normal-*-14-*Unable to find suitable font%x %sCommInterpRegistryTK_APPLICATIONWM_DELETE_WINDOWWM_PROTOCOLSrasmolrasmol #0{rasmol #0}0@*** Fatal X11 I/O Error! ***2.7.1.1RasMol Version %sRasMollocalhost:unix:local:MIT-SHM%x %d -s %d%x %x R %x 0 %dKKKKFKKgCFOEI7JKKKKKKrHKKKKKKKKKKKK7KKKKKrJKKKKKKKKKKKKKKKKKKKJOOMO.LLLOOOOOLOOOOOOOOOOChdhdicichCkdkewbwckCvbvbwcwcubtFvevewfwfuetAlmlAqmqDidtJijtAjcihijjkljnhodobparbtduiuktFgfwAgmwIhlhmimllmimhlhiihCqfqgrgufvcvbubrcqKgihbsbtcvewfwgugsfqboamakbichegfghhkkEvdvdweweucsEgchbiakasbucvewAgchdiekesducvawAplpCkjuCujkCokoGkgsDgcgchdhdgdfceCokoGgfgfhghggAgmwEwcvbtbjchegigkhljltkviwewChkvDtgwggDgjgKgagaibkhojpkrktjvhwdwbvatAtbvdwhwjvktkrjphoeoHojnklkjjhhgdgbhajKlalhwhgKwawaocphpjokmkjjhhgcgahJvhwdwbvatajbhdghgjhkjkmjohpdpboanAwkwdgDwbvatarbpdohojpkrktjvhwdwDobnalajbhdghgjhkjkljnhoBhdghgjhkjktjvhwdwbvataqbodnhnjokqGififjgjgiGpfpfqgqgpDicicjdjdidhcgCpdpdqcqcpLgbolwAsisAnjnBglobwArasbucvewgwivjuktkrjphognflfjFhfgggghfhKnjlhkflenepfrhsjrkqkkljmjnkomosnumvkwewcvbuasakbichegkgAgcmhwmmogCmmmAgigkhlimklmkniokplqmslukviwawBwbgboioMilhjgegchbiakasbucvewjwlvmuAgigkhlimkmslukviwawBwbgKwawagkgAohoKwawagAohoMilhjgegchbiakasbucvewjwlvmuMgmmHmomAgawKgkwAokoAgggAwgwDgdwAmakbichegghhiikiwDwnwAgawAmkwCokgKgagawAgawhmowogAgawmgmwAkbichegigkhlimkmslukviwewcvbuasakAgawiwkvlumsmrlpkoinanAkbichegigkhlimkmslukviwewcvbuasakHlmgAgawiwkvlumsmrlpkoinanInmgAjchegigkhlimklmkncpbqasbucvewiwkvmtHghwAwowAwakbichegigkhlimkmwAwggmwAweghokgowAwkgAgkwAwfokwFgfoAwkwagkgIgdgdwiwAwmgDgigiwdwCqgwkqBglgCvdvdwcwcuesBqdrirjqkokhlgKhigdgbhajbldmimkkBichegggihjikkkmjoipgqeqcpboAwbwbgagJqhrercqbpanakbicheghgjhKiggegchbiakanbpcqerhrjqkoLgkgkwlwKiihggegchbiakanbpcqerhrjqkokmamBgdgCgcrdtfuhtirAnfnKiihggegchbiakambodphpjokmLpkpkdjbhaeacbbcAwbwbgagBncpeqhqjpknkgAgegCgcpbpCrcsbsbrcrGshshrgrgsGphphegcebdbbcaeAgbgbwawBjhpIgemAgegCgcubuAqbqbgBncpeqfqhpiniginjplqmqoppnpgAqbqbgagBncpeqhqjpknkgAkbichegggihjikkkmjoipgqeqcpboamakBichegggihjikkkmjoipgqeqcpboAqbqbaaaKiggegchbiakanbpcqerhrjqkoLpkpkdlbnaAqbqbgBncpeqhqjoAhcgggihjjikbmanbpdqhqjpAqiqEuehfghgihAqakbichegggihjikkKqkglgArfgkrAreghmkgorArkgAgkrAqakbichegggihjikkKqkdjbhaeacbbcArkragkgEgchbjblcnaocpbrbtcvewGggwAgchdjdlcneocpdrdtcvawArbtcueuftfsgrirjskuOutput Error: Unable to create file `'! wP%c %d %d 255 Output Error: Only 8-bit GIF files supported! 0123456789ABCDEF%!PS-Adobe-2.0 EPSF-2.0 2.7.1.1%%Creator: RasMol Version %s %%%%Title: %s %%%%BoundingBox: %d %d %d %d %%Pages: 1 %%EndComments %%EndProlog %%Page: 1 1 gsave 10 dict begin %d %d translate %d %d scale 0.5 0.5 translate 90 rotate -0.5 -0.5 translate /rlecount 0 def /rlebyte 1 string def /pixbuf %d string def /reppixel { pixbuf } def /getpixel { currentfile pixbuf readhexstring pop } def /colorimage where { pop } { /bytebuf 1 string def /colorimage { pop pop image } def /reppixel { bytebuf } def /getpixel { currentfile pixbuf readhexstring pop pop bytebuf 0 pixbuf 0 get 20 mul pixbuf 1 get 32 mul pixbuf 2 get 12 mul add add -6 bitshift put bytebuf } def } ifelse /rledecode { rlecount 0 eq { currentfile rlebyte readhexstring pop 0 get dup %d gt { /rlecount exch %d sub def /rleflag true def } { /rlecount exch def /rleflag false def } ifelse getpixel } { /rlecount rlecount 1 sub def rleflag { reppixel } { getpixel } ifelse } ifelse } def /scanbuf %d string def /pixbuf 3 string def /colorimage { pop pop pop { currentfile pixbuf readhexstring pop pop bytebuf 0 pixbuf 0 get 20 mul pixbuf 1 get 32 mul pixbuf 2 get 12 mul add add -6 bitshift put bytebuf } image /scanbuf %d string def %d %d %d [%d 0 0 -%d 0 %d] { currentfile scanbuf readhexstring pop } { rledecode } false 3 colorimage end grestore showpage %%Trailer %%EOF u@=%d) and (atomno<=%d) select atomno=%d select (atomno=%d) or (atomno==%d) # Atoms colour atoms cpk atomsspacefill on star on spacefill %d star %d spacefill off star off set shadow on set shadow off %s %d %s on %s dash %s off # Bonds wireframebonds # Backbone backbone # Ribbons structure set strands %d onoffset cartoon %s set cartoon %d ribbons %d cartoon %d strands %d strands dash %d trace %d ribbons off ribbon1ribbon2ribbons # Labels labels off colour labels [%d,%d,%d] colour labels none set fontsize %d PS set fontsize %d set fontstroke %d label "%s" label "%s" # Monitors monitors off set monitors %s monitor %d %d monitorsmonitor#!rasmol -script # File: %s # Creator: RasMol Version %s zap pdbalchemycharmmmol2mdlxyzcifinline #*** WARNING Data loaded inline not included in this script load %s %s load %s "%s" background [%d,%d,%d] set ambient %d set specular on set specpower %d off reset slab %d slab on set slabmode solidrejecthalfhollowsectionslab off rotate z %d rotate y %d rotate x %d translate x %d translate y %d zoom %d centre [%ld,%ld,%ld] colour axes [%d,%d,%d] set bonds %s set axes %s set boundingbox %s set unitcell %s set hbond sidechainset ssbond set bondmode and dots off # Avoid Colour Problems! select all colour bonds none colour backbone none colour hbonds none colour ssbonds none colour ribbons none colour white ssbondshbondsY@I@cܥL@cܥLFFFFFFFFFFFFFFGGI$I-III6I@vectorlist {} color= %s {%.4s %.3s %d}{%.4s %d} P %g %g %g {} L %g %g %g {} P %g %g %g L %g %g %g @o@@@@subgroup {wireframe} dominant @subgroup {alpha trace} dominant off @subgroup {CPK spheres} dominant @balllist {} color= %s radius= %g %g %g %g @o@@subgroup {labels} dominant @labellist {} color= %s {%s} %g %g %g @o@@group {dot surface} dominant @dotlist {} color= %s {} %g %g %g @o@@group {h-bonds}@subgroup {sidechain} dominant@subgroup {mainchain} dominant@group {h-bonds} dominant @group {S-S bridges}@group {S-S bridges} dominant @group {coord axes} dominant{} P %g 0 0 {} L %g 0 0 {} P 0 %g 0 {} L 0 %g 0 {} P 0 0 %g {} L 0 0 %g @group {bound box} dominant@group {unit cell} dominant@o@@text RasMol v%s generated Kinemage Molecule name ....... %s Classification ...... %s Database Code ....... %s @kinemage 1 @caption RasMol v%s generated Kinemage @onewidth zoom %g @group {chain %c} @group {molecule} // File: %s // Creator: RasMol Version %s // Version: POV-Ray Version 2.2 #include "shapes.inc" #include "colors.inc" #include "textures.inc" // Camera camera { location <0, 0, %g> look_at <0, 0, 0> } // Light light_source {<0, 20, -100> color rgb <1, 1, 1>} // Objects object {sphere {<%g, %g, %g> %g} texture { pigment {color rgb <%g, %g, %g>} finish {phong 1} } } @o@o@%.3f %.3f %.3fMaterial { diffuseColor } o@ Separator { Translation { translation Sphere { radius %.3f } } @o@ IndexedLineSet { coordIndex [ %5d, %5d, -1, Coordinate3 { point [ , ] } @o@@@ PointSet { startIndex %d numPoints %d @o@#VRML V1.0 ascii #Created by RasMol v%s DEF Viewer Info { string "examiner" } DEF Title Info { string "%s" } DEF Creator Info { string "Created by RasMol v%s" } DEF BackgroundColor Info { string "" } Separator { } o@# File: %s # Creator: RasMol Version %s # from Molecule: %s # Database Code: %s # phi/psi-angles for Ramachandran-Plot # # Phi Psi # Ramachandran Printer Plot # Combinations of backbone-angles Model: %d ........................................................................... %5d. ........................................................................... P - - - - - - - - - + + + + + + + + + s 1 1 1 1 1 1 1 1 1 - - - - - - - - - + + + + + + + + + 1 1 1 1 1 1 1 1 1 i 8 7 6 5 4 3 2 1 0 9 8 7 6 5 4 3 2 1 1 2 3 4 5 6 7 8 9 0 1 2 3 4 5 6 7 8 Phi 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %3s %c%d %#.1f %#.1f Phi = %#.1f Psi = %#.1f Omega = %#.1f%4d.Phi 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 f@f@@v@?Mbp?o@ texture { pigment {color rgbt <%g, %g, %g, T>} finish {F} // Original image size: H = %d, W = %d // OrigCX = %ld, OrigCY = %ld, OrigCZ = %ld, Scale = %g // Camera camera { orthographic location <%g, %g, %g> look_at <%g, %g, %g> up <0, %g, 0> right <%g, 0, 0> } // Light light_source {<%g, %g, %g> color rgb <1.0, 1.0, 1.0>} background { color rgb <%g, %g, %g> } union { // Objects // union finish // change "T" to a higher value (up to 1.0, e.g. 0.8) and // uncomment "hollow" to make your object transparent #declare F = finish { specular %g roughness %g diffuse %g ambient %g } #declare T = %g #include "%s" // no_shadow // hollow matrix < %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g, %g > Mbp??o@ clipped_by{C} object { sphere { < %g , %g , %g > %g } Mbp?object { cylinder {<%g, %g, %g> <%g, %g, %g> %g} Mbp?union { no_shadow @@Mbp?.pov.inc// Version: POV-Ray Version 3 // Needs objectfile "%s" // Objects for POV-Ray Version 3 InFile Error: %s!$@?Memory allocation failed1_555 Too many COLOR records in fileError: Invalid CRYST1 9RFߑ?data_ATOMCONECOMPMOL_ID:MOLECULE: CRYSCOLOENDMENDEXPDHETAHELIHEADMODESHEESCALError: Invalid SCALE ignored TURNTERĺ?ĺĺ=ĺĺĺĺtĺĺĺĺĺ!x@%ld%s %lf %lf %lf %lf %lf %lf %lf@o@@D@Y@@MOLECULE@MOLECULE%ld %ld %ld %ld %ld@ATOM@ATOM%ld %s %lf %lf %lf %s@BOND@BOND%ld %ld %ld %sar@o@@D@%ld %ld %ldCARTESIAN COORDINATESNET ATOMIC CHARGES DIPOLE ***%lf %*d %lf %*d %lf %d %d %d %dError: Invalid MOPAC z-matrix file! St$?9m4@@o@%d 0123456789_struct_biol.details_database_2.database_code_entry.id_struct_biol.id_audit_block_code_struct.title_chemical_name_common_chemical_name_systematic_chemical_name_mineral_exptl.method_diffrn_radiation.probe_diffrn_radiation_probe_symmetry.space_group_name_H-M_symmetry_space_group_name_H-M_cell_length_a_cell.length_a_cell_length_b_cell.length_b_cell_length_c_cell.length_c_cell_angle_alpha_cell.angle_alpha_cell_angle_beta_cell.angle_beta_cell_angle_gamma_cell.angle_gammaError: Missing or Incomplete CIF Cell Error: Invalid CIF Cell _atom_sites.fract_transf_matrix[1][1]_atom_sites_fract_tran_matrix_11_atom_sites.fract_transf_matrix[%i][%i]_atom_sites_fract_tran_matrix_%i%i_atom_sites.fract_transf_vector[%i]_atom_sites_fract_tran_vector_%iError: Invalid CIF fractional transformation matrix _atom_sites.cartn_transf_matrix[1][1]_atom_sites_cartn_tran_matrix_11_atom_sites.cartn_transf_matrix[%i][%i]_atom_sites_cartn_tran_matrix_%i%i_atom_sites.cartn_transf_vector[%i]_atom_sites_cartn_tran_vector_%iError: Invalid CIF Cartesian transformation matrix _atom_site.cartn_x_atom_site_cartn_x_atom_site.fract_x_atom_site_fract_x cartn_xatom_site_cartn_xcartn_yatom_site_cartn_ycartn_zatom_site_cartn_zfract_xatom_site_fract_xfract_yatom_site_fract_yfract_zatom_site_fract_zgroup_pdblabel_atom_idlabel_alt_idatom_site_disorder_grouplabel_comp_idlabel_asym_idauth_asym_idlabel_seq_idauth_seq_idb_iso_or_equivatom_site_b_iso_or_equivu_iso_or_equivatom_site_u_iso_or_equivtype_symbolatom_site_type_symbollabel_model_idpdb2cif_label_model_ididatom_site_label _struct_conn.idconn_type_idptnr1_label_alt_idptnr1_label_asym_idptnr1_label_atom_idptnr1_label_comp_idptnr1_label_seq_idptnr1_label_model_idpdb2cif_ptnr1_label_model_idptnr1_atom_site_idpdb2cif_ptnr1_atom_site_idptnr1_symmetryptnr1_auth_alt_idptnr1_auth_asym_idptnr1_auth_atom_idptnr1_auth_comp_idptnr1_auth_seq_idptnr2_label_alt_idptnr2_label_asym_idptnr2_label_atom_idptnr2_label_comp_idptnr2_label_seq_idptnr2_label_model_idpdb2cif_ptnr2_label_model_idptnr2_atom_site_idpdb2cif_ptnr2_atom_site_idptnr2_symmetryptnr2_auth_alt_idptnr2_auth_asym_idptnr2_auth_atom_idptnr2_auth_comp_idptnr2_auth_seq_idWarning: Null bonds in STRUCT_CONN! _geom_bond.atom_site_id_1_geom_bond_atom_site_label_1atom_site_id_1geom_bond_atom_site_label_1atom_site_label_alt_id_1atom_site_label_atom_id_1atom_site_label_comp_id_1atom_site_label_seq_id_1atom_site_label_asym_id_1site_symmetry_1geom_bond_site_symmetry_1atom_site_auth_atom_id_1atom_site_auth_asym_id_1atom_site_auth_comp_id_1atom_site_auth_seq_id_1atom_site_id_2geom_bond_atom_site_label_2atom_site_label_alt_id_2atom_site_label_atom_id_2atom_site_label_comp_id_2atom_site_label_seq_id_2atom_site_label_asym_id_2site_symmetry_2geom_bond_site_symmetry_2atom_site_auth_atom_id_2atom_site_auth_asym_id_2atom_site_auth_comp_id_2atom_site_auth_seq_id_2distgeom_bond_distancedist_esdWarning: Null bonds in GEOM_BOND! _struct_conf.id_struct_sheet_range.idconf_type_idbeg_label_asym_idbeg_label_comp_idbeg_label_seq_idbeg_auth_asym_idbeg_auth_comp_idbeg_auth_seq_idend_label_asym_idend_label_comp_idend_label_seq_idend_auth_asym_idend_auth_comp_idend_auth_seq_idsheet9RFߑ?@o@@D@Y@ @-DT! @wError: Unable to create file! HEADER %-11.11s %-10.10s COMPND %.60s EXPDTA %.60s TER %5d %.3s %c%4d ENDMDL MODEL %4d HETATMATOM %5d %-4.4s%c%3.3s %c%4d %8.3f%8.3f%8.3f 1.00%6.2f END @o@@Y@%.80s RasMol %02d%02d%02d%02d%02d%cD %3d%3d 0 0 1 V2000 %10.4f%10.4f%10.4f 0 0 0 0 0 0 0 0 0 0 0 %3d%3d 0 M END @o@@%5ld ATOMS, %5ld BONDS, 0 CHARGES, %s %5d CAR C3 C2 NAR N2 O2 O3 H %.3s %.4s %8.4f %8.4f %8.4f %7.4f %5d %5d %5d AROMATIC TRIPLE DOUBLE SINGLE @o@@@@ %d %s %8.3f %8.3f %8.3f %6.2f @o@@Y@IDICYCLICCHEMYIPHATICPHABIENTINOGLEGLESOMATICOMOMNOOMNUMBEROMSESISCKBONECKFADECKGROUNDSICOSYMACKUEUETINTNDNDEDNDMODENDSUNDBOXUNDINGBOXOWNRIEDDENADENASRTOONRTOONSNTERNTREAINAINSARGEARGEDARGESARMMSANGLESBONDEDIPBOARDLORLORSLOURLOURSNNECTORDINATEORDINATESORDORDSANCLICSTINESHSHESTA_FINEPTHCUEBUJOBUJOSSPLAYMODESPLAYSTANCEALSSTANCESTSHOANCEANCESEMNOEMENTNUMBERGLISHSFQUELETOIQUETAIQUETASITLSEATNTSIZENTSTROKEUSSIANROROSLDAYEENEENBLUEEENTINTEYOUPUPOLFRDWAREONDONDSADERBRASLICESLIXLPTEROLLOWTPINKURGLASSDROGENDROPHOBICENTENTIFYFOFORMATIONLINESIGHTNSPEGINEMAGEBELBELSRGEGANDGANDSADCROMODELGENTAINCHAINDIUMNUSDBDELL2LSCRIPTNITORNITORSNONOCHROMENOPSPACSTRARUSEUSEMODEGATIVEUTRALRPDBNERMALCLEICTIONANGEIGINIPSICKCKINGCTNKNKTINTLARSITIVETENTIALVRAYVRAY2VRAY3INTOTEINRINERINESRPLERIMIDINERIMIDINESANTADIUSMACHANMACHANDRANDATAFILEMACHANDRANPRINTERPLOTMDATAMPRINTSMACSMOLSWINFDORANGEFRESHJECTNUMNUMBERSETSIDUESIDUENUMBERSIZESNOSTRICTBBONBBON1BBON2BBONSBBONS1BBONS2TATEPLIRVERIPTAGREENCTIONLECTLECTEDQUENCEADOWADOWSAPELYEETEETSELXOWDECHAINYBLUEABABMODEALLLIDLVENTLVENTSURCEACEFILLANISHECPOWERECULARBONDBONDSARARSEREORANDSRUCTURENRLERFACEBYLMMETRYMPERATURETLEDORSIONRSIONSACEANSLATEANSPARENTRNRNSPEITCELLERCTPSOLETMLTERTERSITEREFRAMETHINLLOWTINTF sI L fP R eT MU #W iY Z [ 8[ L\ _ [` Qa d *e i o q q r t Vt t F -u -u -u -u -u -u -u -u G G G -u -u -u ^H -u H -u -u -u )I I -u -u -u -u -u -u -u (J -u -u OJ J -u J -u -u K -u -u K *L -u -u -u L -u M 1M N -u -u nN -u -u N O -u -u -u -u -u -u -u -u O P -u -u -u Q -u -u -u JQ -u -u -u -u 7R \R R -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u -u R -u -u -u -u -u -u R -u S -u S -u S -u -u S T -u -u -u >T HW W -u -u W -u -u -u -u -u -u -u -u -u X -u -u -u -u -u -u -u -u -u Y q\ -u -u \ ] -u -u -u -u -u -u -u M] -u t] va -u -u a -u -u -u a a -u -u -u -u b b c -u c d -u d -u -u -u d Oe -u -u f f -u Wh -u |h -u -u -u -u Ri wi i i -u 4j -u [j -u -u /k (l -u Ol vl l -u l wm -u -u n Qn n -u -u -u _o o -u -u -u o -u -u -u -u -u p -u -u p -u -u q -u -u -u cq f@ư>& .>W:DATA_LOOP_ \;char0123456789 Exponent overflow in numeric input Exponent underflow in numeric inputnumb$@          "!      parser stack overflowparse error@ ]    W j   I  7        [ @ ҽ     " 2 Invalid command syntax! Sintaxis de comando invlida! Parameter value too large! Valor de parmetro demasiado larga! Invalid parameter setting! Valor de parmetro invlido! Invalid parameter name! Nombre de parmetro invlido! Filename string expected! Se esperaba un nombre de archivo! Molecule database loaded! Base de datos de molculas cargada! Integer value expected! Se esperaba un valor entero! Comma separator missing! Separador coma perdido! Close bracket ']' expected! Se esperaba cerrar corchete ']'! No colour specified! No se ha especificado un color! Unknown or incorrect colour! Color incorrecto o desconocido! Invalid command argument! Argumento de comando invlido! Syntax error in expression! Error de sintaxis en la expresin! Close parenthesis ')' expected! Se esperaba cerrar parntesis ')'! Script command stack too deep! Pila del comando de script demasiado grande! Open parenthesis '(' expected! Se esperaba abrir parentesis '('! Invalid or missing atom set name! Nombre de tomo invlido o errneo! Not enough memory to define set! No hay suficiente memoria para definir! Command disabled in script file! Comando deshabilitado en el archivo de script! Command invalid (valid only within a script)! Comando invlido (comando vlido slo dentro un script! Molecule database not loaded! Base de datos de molculas no cargada! Error: File 'Error: Archivo '' not found! ' no encontrado! Error: Unrecognised compression format! Error: Formato de compresin no reconocido! Error: Unable to decompress file! Error: Incapaz de descomprimir el archivo! Script command line too long! Script de lnea de comando demasiado largo! Command Error: Insufficient memory! Error de comando: Memoria insuficiente!Unable to find RasMol help file! Incapaz de encontrar el archivo de ayuda del RasMol! Ambiguous help topic requested! Tpico de ayuda requerido ambiguo! No available help on requested topic! No hay ayuda disponible para el tpico requerido! Command Error: Unable to reopen help file! Error de comando: Incapaz de reabrir el archivo de ayuda! String constant unterminated! Constante de cadena indeterminada! String constant too long! Constante de cadena muy larga ! Invalid floating point number! Nmero de punto flotante invlido! No Atoms to Centre! No hay tomos para centrar! Unable to copy to clipboard! Incapaz de copiar al portapapeles! Cannot open dots file 'No se puede abrir el archivo de puntos 'Warning: No suitable printer! Cuidado: No hay impresora disponible! Unit CellClula UnidadSpace GroupGrupo EspacialNo crystal symmetry data! No hay datos de simetra del cristal Unrecognised command! Comando no reconocido! Warning: Ignoring rest of command! Cuidado: se ignora el resto del comando! Warning: Remote command too long! Cuidado: comando remoto demasiado largo! Cannot open script file 'No se puede abrir el archivo de script 'Identifier too long! Identificador demasiado largo! Molecule name ......... Nombre de la Molcula . Classification ........ Clasificacin ......... Secondary Structure ... Estructura Secundaria . No Assignment No Asignada PDB Data Records Registro PDB Calculated Calculado Database Code ......... Cdigo de Base de Datos Experiment Technique .. Tcnica de Experimento Number of Chains ...... Nmero de Cadenas ..... Number of Groups ...... Nmero de Grupos ...... Number of Atoms ....... Nmero de Atomos ...... Number of Bonds ....... Nmero de Enlaces ..... Number of Bridges ..... Nmero de Puentes ..... Number of H-Bonds ..... Nmero de Uniones-H ... Number of Helices ..... Nmero de Hlices ..... Number of Strands ..... Nmero de Hebras ...... Number of Turns ....... Nmero de Giros ....... Memory allocation failedFalla en la asignacin de memoriaToo many new residuesDemasiados residuos nuevosToo many new atom typesDemasiados tipos de tomos nuevosOpen...Save As...CloseExitAbrir...Guardar como...CerrarSalirWireframeBackboneSticksSpacefillBall & StickRibbonsStrandsCartoonsAlambreEsqueletoBastonesEspacio CompletoBolas & BastonesCintasHebrasDibujoMonochromeCPKShapelyGroupChainTemperatureStructureUserModelAltMonocromoFormaGrupoCadenaTemperaturaEstructuraUsuarioModeloSlab ModeHydrogensHetero AtomsSpecularShadowsStereoLabelsModo AserradoHidrgenosHeterotomosEspecularSombrasEstereoEtiquetasPick OffPick IdentPick DistancePick MonitorPick AnglePick TorsionPick LabelPick CentrePick CoordPick BondRotate BondRotate MolRotate AllDesactivar eleccinElegir identificacinElegir distanciaElegir monitorElegir nguloElegir torsionesElegir etiquetaElegir centroElegir coordenadasElegir enlanceGirar enlanceGirar molculaGirar todoGIF...PostScript...PPM...IRIS RGB...Sun Raster...BMP...PICT...About RasMol...User Manual...Acerca del RasMol...Manual del Usuario...UndoCutCopyPasteDeleteSelect allDeshacerCortarCopiarPegarBorrarSeleccionar todoFileEditDisplayColoursOptionsSettingsExportHelpArchivoEditarMostrarColoresOpcionesConfiguracionesExportarAyudaPDB file name:Image file name:Molecule file name:Nombre del archivo PDB:Nombre del archivo de imagen:Nombre del archivo de molcula: @ E L R W ] c i  q @w {                  ALAGLYLEUSERVALTHRLYSASPILEASNGLUPROARGPHEGLNTYRHISCYSMETTRPASXGLXPCAHYP A C G T U +U I1MA5MCOMC1MG2MGM2G7MGOMG YGH2U5MUPSUUNKACEFORHOHDODSO4PO4NADCOANAPNDP N CA C O C' OT S P O1P O2P O5* C5* C4* O4* C3* O3* C2* O2* C1* CA2 SG N1 N2 N3 N4 N6 O2 O4 O6 h ` H Pa He&j Li1q BeX y B  C  N ^ O Q F E Ne Na& Mgw AlRw Si,& P  S  Cl Ar K LU Ca SchJ  Tip  V L   CrR MnR) ) FeO3 CoL 8 Ni6 ? Cu| F Znj M Ga1 R Ge$ Z As. d Se1 l Br. u Kr } Rbp Sr Y  Zrc NbrL Mop TcR Ru^, Rhj1 Pdwh Ag Cd Inj Snm Sbm Tep;  I ^  Xe   Cs  BaOZ& La - Ce 7 Pr > Nd K Pm U Sm ` Eu i Gd r Tb } Dy Ho Er Tm Yb Lu~ Hf^ Taf1 W V; ReRE OsV IrJ1 Ptw Auwj Hg Tl  Pb Bi  Po.  At. Rn? ) Fr* / Raf 8 Ac' ? Th H Pa P U  ] Np e Pu o Am y Cm Bk Cf Es Fm Md No Lr RBRRt$,Pt uY}}}.Weeu Em:uAGLSVTKDINEPRFQYHCMWBZ*PACGTU7 8 ; ? 2ڥ ** """"E^EpBLGGBL|pfRRR|SLBLLpLpppBOFKpp^^ Z22Zܖn     ` &!    @`  @^E%P)y?G0N``lP@(< & hV`.x@Jx=_z?Ahſ=7_~p(av 'il+xk,jDD?   @#/???`  ` h  h l  l |  | x  x                       $   (   ,   0   4   8   <   @   D   H   L   P   T   X   \   `   d   h     $  $ (  ( ,  , 0  0 4  4 8  8 <  < @  @ ` \  \  d  d @ h   h  l  l ` p  p  t  t  B _       @ g t           @ g p     C X q x     @ g         # * 5 @ c      # * 5 > I R [ ` i p u     `       # @ c    % 6 O ^ w ~           >>     eu  ] 6 : uY$ }}}* / u4 m? H Q Z ed SO2 S2 CAR C NAR N NAM N NPL3 N3 .DT! @0123456789+.-()EDQedq 4R S  S @S fS S S S T  T DT `T T T T T T  U CU  `U  U  U  U  U  V  V  `V  V  V W @W `W W W  X `X X X  Y `Y Y Y Y Y  Z Z @Z  Z  Z ![ !@[ "`[ "[ #[ # \ $`\ $\ %\ % ] &`] &] '] ' ^ (@^ (e^ )^ )^ *^ *_ +_ +8_ ,`_ ,_ -_ -_ .` .(` /2` /@` 0L` 0[` 1` 1` 2` 2` 3 a 3`a 4a 4a 5b 5*b 6@b 6ab 7zb 7b 8b 8b 9b 9b :c :c ;%c ;3c <?c <Jc =cc =|c >c >c ?c ?c @c @d A+d ADd B]d Bvd Cd Cd Dd Dd Ed E e F%e F>e GWe Gpe He He Ie Ie J f JBf PJf RUf S[f W\f Vaf Pjf Rzf S[f Wf Vf Zf [f \f ]f ^f _f `f af Zf [f \f ]f ^g _g `g a#g b.g c2g d:g e@g fFg gRg h\g iag jgg kkg b.g cug d{g eg fg gg hg ig jgg kg lg mg ng og pg qg rg lg mh nh oh p&h q.h r8h sAh tLh uZh vgh wrh xh yh zh {h |h }h ~h h sh th u i v i w%i x6i y Fi zTi {gi |vi }i ~i i i i i i i i i i i i i i i i i j j -j 2j 6j ;j Aj Hj Sj \j cj jj pj wj j j j j j j j j j j j j j j j k k k &k :k Rk k E2S  (  ķ P| ooo *:JZjzʜڜ *:JZjzʝڝ *:JZjzʞڞ *:JZjzʟڟ *:JZjzʠڠ *:JZjzʡڡ *:JZjzʢڢ *:JZjzʣڣ *:JZjzGCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)GCC: (GNU) 3.2.2 20030222 (Red Hat Linux 3.2.2-5)$,$   ؤ# d&\4R67V AcH2YloYi`}A WURpyxY^!|` -^lF .aWriteChar>WriteString.?RasMolExitB?RasMolFatalExitBRasMolSignalExitCRefreshScreenDAdviseUpdateDProcessCommandIFmain8\AReviseTitleDescribeMoleculePCreateChainCreateGroupFindResNo3ProcessGroupjCreateMolGroup~CreateNextMolGroupCreateAtomProcessAtomFindGroupAtomJNewAtomTypeSimpleAtomTypeComplexAtomType InitInternalCoords8 AllocInternalCoord FreeInternalCoords ConvertInternal2CartesianJ#ProcessBond$CreateBond&%CreateBondOrder%CreateNewBond(CreateMoleculeBonds)FindCysSulphur*TestDisulphideBridge*FindDisulphideBridges6+FindCisBonds?.CalcHydrogenBonds2DetermineStructure2RenumberMolecule3DestroyDatabase3FreeAlloc4PurgeDatabase)4InitialiseDatabase 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