User:Remig/plico/toab
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ToAlphaBeta allows the user to mark a section of a polypeptide chain to fold towards an alpha helix configuration or towards a beta strand configuration as described here.
ToAlphaBeta is a member of the Plico suite of protein folding tools described here. It may be installed and accessed as a macro with the file:
Title=PLICO To Alpha/Beta Script=script <path to your scripts directory>/toab.spt;plicoToab
saved as plicotoab.macro in your .jmol/macros directory as described in Macro.
Copy and paste the following into a text editor and save in your scripts directory as toabNT.spt.
# toABnt - Jmol script by Ron Mignery
# v1.1 beta 4/3/2014 for Jmol 14 -do not var globals for Jmol 14.0.13+
#
# Convert a polynucleotide chain from A-form to B-form or vice versa
#
kC5O5PO3B = -71.0
kO5PO3C3B = -106.50
kPO3C3C4B = -160.67
kO3C3C4C5B = 125.44
kC3C4C5O5B = 55.65
kC4C5O5PB = 169.10
kO4C4C3C2B = 15.92
kC4O4C1C2B = -41.7
kC4O4C1NxB = -159.03
kC5C4O4C1B = 146.31
kC3C1C2O2B = -167.9
kPuB = 59.0
kPyB = 61.0
kC5O5PO3A = -59.3
kO5PO3C3A = -56.9
kPO3C3C4A = -157.4
kO3C3C4C5A = 75.5
kC3C4C5O5A = 49.55
kC4C5O5PA = 170.8
kO4C4C3C2A = -35.55
kC4O4C1C2A = 3.8
kC4O4C1NxA = -117.4
kC5C4O4C1A = 144.85
kC3C1C2O2A = 116.3
kPuA = 15
kPyA = 15
gToab = FALSE
gToabAlt = FALSE
gToA = FALSE
function getInterbaseRotors(stator, mover) {
var rotors = array()
var sRes = stator.resno
var mRes = mover.resno
var iChain = mover.chain
var mC4 = {(resno=mRes) and (chain=iChain) and (atomName="C4\'")}
var mC3 = {(resno=mRes) and (chain=iChain) and (atomName="C3\'")}
var mO3 = {(resno=mRes) and (chain=iChain) and (atomName="O3\'")}
var sP = {(resno=sRes) and (chain=iChain) and (atomName="P")}
var sO5 = {(resno=sRes) and (chain=iChain) and (atomName="O5\'")}
var sC5 = {(resno=sRes) and (chain=iChain) and (atomName="C5\'")}
var sC4 = {(resno=sRes) and (chain=iChain) and (atomName="C4\'")}
var sC3 = {(resno=sRes) and (chain=iChain) and (atomName="C3\'")}
rotors += [mC4.atomIndex, mC3.atomIndex, mO3.atomIndex, sP.atomIndex]
rotors += [mC3.atomIndex, mO3.atomIndex, sP.atomIndex, sO5.atomIndex]
rotors += [mO3.atomIndex, sP.atomIndex, sO5.atomIndex, sC5.atomIndex]
rotors += [sP.atomIndex, sO5.atomIndex, sC5.atomIndex, sC4.atomIndex]
rotors = [sO5.atomIndex, sC5.atomIndex, sC4.atomIndex, sC3.atomIndex]
return rotors
}
function setResidueDistance(stator, mover, dist) {
var selsave = {selected}
var cp = mover.xyz
select mover
setDistanceAtoms(stator, mover, dist)
var pt = mover.xyz
mover.xyz = cp
select selsave
var rotors = getInterbaseRotors(stator, mover)
toabTrackIdx(mover.atomIndex, pt, rotors)
toabTrackIdx(mover.atomIndex, pt, rotors)
toabTrackIdx(mover.atomIndex, pt, rotors)
}
# Rotate rotor set to move target atom to its proper place
function toabTrackIdx(targetIdx, targetPt, iRotors) {
gOK = FALSE
var pt = targetPt
var dist = distance(pt, {atomIndex=targetIdx}.xyz)
var baseSet = {selected}
var rotors = iRotors
# For a number of passes
for (var pass1 = 0; pass1 < 20; pass1++) {
var blocked = ({})
for (var pass2 = 0; pass2 < (rotors.size/4); pass2++) {
var v1 = {atomIndex=targetIdx}.xyz - pt
# Find the most orthgonal unused rotor
var imax = 0
var smax = 0.5
for (var ri = 1; ri < rotors.size; ri += 4) {
var i2 = rotors[ri+1]
var i3 = rotors[ri+2]
var i4 = rotors[ri+3]
if ((i2 != targetIdx) and (i3 != targetIdx) and (i4 != targetIdx)) {
if ({blocked and {atomIndex=i2}}.count == 0) {
var v2 = {atomIndex=i3}.xyz - {atomIndex=i2}.xyz
var s = sin(abs(angle(v1, {0 0 0}, v2)))
if (s > smax) {
smax = s
imax = ri
}
}
}
}
# If no more rotors, break to next full try
if (imax == 0) {
break
}
var i1 = rotors[imax+0]
var i2 = rotors[imax+1]
var i3 = rotors[imax+2]
var i4 = rotors[imax+3]
# Get dihedral of rotor with target point
var dt = angle({atomIndex=targetIdx}, {atomIndex=i2}, {atomIndex=i3}, pt)
# Add rotor stators to select
select baseSet
for (var ri = 1; ri <= imax; ri += 4) {
{atomIndex=@{rotors[ri]}}.selected = TRUE
{atomIndex=@{rotors[ri+1]}}.selected = TRUE
}
# Rotate to minimize vector ====================
rotateSelected {atomIndex=i2} {atomIndex=i3} @dt
# If close enough, stop
if (distance(pt, {atomIndex=targetIdx}) < (kDtolerance/4)) {
gOK = TRUE
gTargetPt = pt
break
}
# Block rotor
blocked |= {atomIndex=i2}
} # endfor num rotors passes
if (gOK) {
break
}
} # endfor 20 passes
}
function toabNtAuto(iChain, toA) {
# Load common functions if not already
if (kCommon < 1) {
script $SCRIPT_PATH$plicoCommon.spt
if (kCommon < 1) {
prompt ("A newer version of plicoCommon.SPT is required")
quit
}
}
gChain1 = iChain
gToA = toA
toabNt(TRUE)
}
function toabNt(auto) {
select all
g5cargoIdx = {(atomno=@{{chain=gChain1}.atomno.min})
and (chain=gChain1)}.atomIndex
g3cargoIdx = {(atomno=@{{chain=gChain1}.atomno.max})
and (chain=gChain1)}.atomIndex
# If new drag
if (gNewDrag) {
gNewDrag = FALSE
save state gState
}
# Move the cargo
select {gCargoSet}
gChain1 = {atomIndex=g3cargoIdx}.chain
gChain2 = ""
# Move between A-form and B-form
var res5 = {atomIndex=g5cargoIdx}.resno
var res3 = {atomIndex=g3cargoIdx}.resno
var pSet = ({})
var bSet = ({})
var k = -1
var ang = 0
var pang = 0
var isP = FALSE
for (var i = res5; i <= res3; i++) {
var j = i-1
var aO3 = {(resno=i) and (chain=gChain1) and (atomName="O3\'")}
var aC3 = {(resno=i) and (chain=gChain1) and (atomName="C3\'")}
var aC4 = {(resno=i) and (chain=gChain1) and (atomName="C4\'")}
var aC5 = {(resno=i) and (chain=gChain1) and (atomName="C5\'")}
var aO5 = {(resno=i) and (chain=gChain1) and (atomName="O5\'")}
var aP = {(resno=i) and (chain=gChain1) and (atomName="P")}
if (i == res5) {
if (auto == FALSE) {
isForm = "A"
if (angle(aO3, aC3, aC4, aC5) > ((kO3C3C4C5A + kO3C3C4C5B)/2)) {
isForm = "B"
}
p = prompt(format("Convert chain %s from %s-form to:", gChain1, isForm),
"A-form|B-form", TRUE)
if (p == "A-form") {
gToA = TRUE
}
else if (p == "B-form") {
gToA = FALSE
}
else {
color {all} @gScheme
break
}
print format("Converting to %s", p)
}
# If paired
lcAtoms = (within(3.0, FALSE,
{(resno=i) and (chain=gChain1) and base})
and not {chain=gChain1})
isP = (lcAtoms.size > 0)
gChain2 = (isP ? lcAtoms[1].chain : "")
k = (isP ? lcAtoms[1].resno : -1)
}
pSet = {(resno=k) and (chain=gChain2)}
var bO3 = {(resno=k) and (chain=gChain2) and (atomName="O3\'")}
var bC3 = {(resno=k) and (chain=gChain2) and (atomName="C3\'")}
var bC4 = {(resno=k) and (chain=gChain2) and (atomName="C4\'")}
var bC5 = {(resno=k) and (chain=gChain2) and (atomName="C5\'")}
var bO5 = {(resno=k) and (chain=gChain2) and (atomName="O5\'")}
var bP = {(resno=k) and (chain=gChain2) and (atomName="P")}
# If not 5' terminus
var aC4p = ({})
var aC3p = ({})
var aO3p = ({})
var bO5p = ({})
var bC4p = ({})
var bC3p = ({})
var bO3p = ({})
var bPp = ({})
if (i > res5) {
aC4p = {(resno=j) and (chain=gChain1) and (atomName="C4\'")}
aC3p = {(resno=j) and (chain=gChain1) and (atomName="C3\'")}
aO3p = {(resno=j) and (chain=gChain1) and (atomName="O3\'")}
bO5p = {(resno=@{k+1}) and (chain=gChain2) and (atomName="O5\'")}
bC4p = {(resno=@{k+1}) and (chain=gChain2) and (atomName="C4\'")}
bC3p = {(resno=@{k+1}) and (chain=gChain2) and (atomName="C3\'")}
bO3p = {(resno=@{k+1}) and (chain=gChain2) and (atomName="O3\'")}
bPp = {(resno=@{k+1}) and (chain=gChain2) and (atomName="P")}
select bSet or {(atomno < @{aP.atomno}) and
(atomno >= @{{atomIndex=g5cargoIdx}.atomno}) and (chain=gChain1)}
setDihedralAtoms(aP, aO3p, aC3p, aC4p, (gToA ? kPO3C3C4A : kPO3C3C4B))
setDihedralAtoms(aO5, aP, aO3p, aC3p, (gToA ? kO5PO3C3A : kO5PO3C3B))
select bSet or {(atomno < @{aO5.atomno}) and
(atomno >= @{{atomIndex=g5cargoIdx}.atomno}) and (chain=gChain1)}
setDihedralAtoms(aC5, aO5, aP, aO3p, (gToA ? kC5O5PO3A : kC5O5PO3B))
}
select bSet or {(atomno < @{aO5.atomno}) and
(atomno >= @{{atomIndex=g5cargoIdx}.atomno}) and (chain=gChain1)}
setDihedralAtoms(aC4, aC5, aO5, aP, (gToA ? kC4C5O5PA : kC4C5O5PB))
select (bP or (connected(bP) and {resno=k}))
setDihedralAtoms(bC4, bC5, bO5, bP, (gToA ? kC4C5O5PA : kC4C5O5PB))
select bSet or {(atomno < @{aC5.atomno}) and
(atomno >= @{{atomIndex=g5cargoIdx}.atomno}) and (chain=gChain1)}
setDihedralAtoms(aC3, aC4, aC5, aO5, (gToA ? kC3C4C5O5A : kC3C4C5O5B))
select (bP or (connected(bP) and {resno=k}))
setDihedralAtoms(bC3, bC4, bC5, bO5, (gToA ? kC3C4C5O5A : kC3C4C5O5B))
select (({(resno >= k) and (chain=gChain2)}
or {(resno <= i) and (chain=gChain1)}) and not aO3)
setDihedralAtoms(aO3, aC3, aC4, aC5, (gToA ? kO3C3C4C5A : kO3C3C4C5B))
select bO3
setDihedralAtoms(bC5, bC4, bC3, bO3, (gToA ? kO3C3C4C5A : kO3C3C4C5B))
var aC1 = {(resno=i) and (chain=gChain1) and (atomName="C1\'")}
var aC2 = {(resno=i) and (chain=gChain1) and (atomName="C2\'")}
var aO2 = {(resno=i) and (chain=gChain1) and (atomName="O2\'")}
var aO4 = {(resno=i) and (chain=gChain1) and (atomName="O4\'")}
var bC1 = {(resno=k) and (chain=gChain2) and (atomName="C1\'")}
var bC2 = {(resno=k) and (chain=gChain2) and (atomName="C2\'")}
var bO2 = {(resno=k) and (chain=gChain2) and (atomName="O2\'")}
var bO4 = {(resno=k) and (chain=gChain2) and (atomName="O4\'")}
# Set chi
var aNx = -1
var aCx = -1
var bNx = -1
var bCx = -1
if ((aC1 and {purine}).size > 0) {
aNx = {(resno=i) and (chain=gChain1) and (atomName="N9")}
aCx = {(resno=i) and (chain=gChain1) and (atomName="C8")}
bNx = {(resno=k) and (chain=gChain2) and (atomName="N1")}
bCx = {(resno=k) and (chain=gChain2) and (atomName="C6")}
ang = (gToA ? kPuA : kPuB)
pang = (gToA ? kPyA : kPyB)
}
else {
aNx = {(resno=i) and (chain=gChain1) and (atomName="N1")}
aCx = {(resno=i) and (chain=gChain1) and (atomName="C6")}
bNx = {(resno=k) and (chain=gChain2) and (atomName="N9")}
bCx = {(resno=k) and (chain=gChain2) and (atomName="C8")}
ang = (gToA ? kPyA : kPyB)
pang = (gToA ? kPuA : kPuB)
}
select pSet or {(resno=i) and (chain=gChain1) and base}
setDihedralAtoms(aO4, aC1, aNx, aCx, ang)
select {pSet and not base}
setDihedralAtoms(bCx, bNx, bC1, bO4, pang)
# Set pucker 3' endo or 2' endo
select pSet or {(resno=i) and (chain=gChain1) and base}
setDihedralAtoms(aC4, aO4, aC1, aNx, (gToA ? kC4O4C1NxA : kC4O4C1NxB))
select {pSet and not base}
setDihedralAtoms(bNx, bC1, bO4, bC4, (gToA ? kC4O4C1NxA : kC4O4C1NxB))
select (pSet or
{((resno=i) and (chain=gChain1) and base) or aC1})
setDihedralAtoms(aC5, aC4, aO4, aC1, (gToA ? kC5C4O4C1A : kC5C4O4C1B))
select {pSet and not base and not bC1}
setDihedralAtoms(bC1, bO4, bC4, bC5, (gToA ? kC5C4O4C1A : kC5C4O4C1B))
select aC2 or aO2
setDihedralAtoms(aC4, aO4, aC1, aC2, (gToA ? kC4O4C1C2A : kC4O4C1C2B))
if (aO2.size > 0) {
ang = (gToA ? kC3C1C2O2A : kC3C1C2O2B)
setDihedralAtoms(aC3, aC1, aC2, aO2, (gToA ? kC3C1C2O2A : kC3C1C2O2B))
}
setDistanceAtoms(aC3, aC2, 1.52)
setDistanceAtoms(aC1, aC2, 1.52)
select bC2 or bO2
setDihedralAtoms(bC4, bO4, bC1, bC2, (gToA ? kC4O4C1C2A : kC4O4C1C2B))
if (bO2.size > 0) {
ang = (gToA ? kC3C1C2O2A : kC3C1C2O2B)
setDihedralAtoms(bC3, bC1, bC2, bO2, (gToA ? kC3C1C2O2A : kC3C1C2O2B))
}
setDistanceAtoms(bC3, bC2, 1.52)
setDistanceAtoms(bC1, bC2, 1.52)
# compress
if (i > res5) {
select ({resno<i} or {resno>k}) and not aP
#setResidueDistance(aC4, aC4p, 4.0)
}
# If paired, make minor adjustments
if (isP and (i > res5)) {
var cp = bPp.xyz
select bPp
setDistanceAtoms(bO3, bPp, 1.59)
setAngleAtoms(bC3, bO3, bPp, 118.2)
setDihedralAtoms(bC4, bC3, bO3, bPp, (gToA ? kPO3C3C4A : kPO3C3C4B))
var pt = bPp.xyz
bPp.xyz = cp
rotors = [aC4p.atomIndex, aC3p.atomIndex, aO3p.atomIndex, aP.atomIndex]
rotors += [aC3p.atomIndex, aO3p.atomIndex, aP.atomIndex, aO5.atomIndex]
rotors += [aO3p.atomIndex, aP.atomIndex, aO5.atomIndex, aC5.atomIndex]
rotors += [aP.atomIndex, aO5.atomIndex, aC5.atomIndex, aC4.atomIndex]
rotors += [aO5.atomIndex, aC5.atomIndex, aC4.atomIndex, aC3.atomIndex]
select ({((resno < i) and (chain=gChain1))} or
{(resno > k) and (chain=gChain2)})
toabTrackIdx(bPp.atomIndex, pt, rotors)
var bOP1 = {(resno=@{bPp.resno}) and (chain=gChain2) and (atomName="OP1")}
var bOP2 = {(resno=@{bPp.resno}) and (chain=gChain2) and (atomName="OP2")}
bOP1.xyz = getTetIdx(bO3.atomIndex, bPp.atomIndex, bO5p.atomIndex, 1.5)
bOP2.xyz = getTetIdx(bO5p.atomIndex, bPp.atomIndex, bO3.atomIndex, 1.5)
var aOP1 = {(resno=@{aP.resno}) and (chain=gChain1) and (atomName="OP1")}
var aOP2 = {(resno=@{aP.resno}) and (chain=gChain1) and (atomName="OP2")}
aOP1.xyz = getTetIdx(aO3p.atomIndex, aP.atomIndex, aO5.atomIndex, 1.5)
aOP2.xyz = getTetIdx(aO5.atomIndex, aP.atomIndex, aO3p.atomIndex, 1.5)
}
bSet = bset or pSet
if (k > 0) {
k--
}
} # endfor
}
# Bound to ALT-LEFT-CLICK by plicoToabNt
function toabChainMB() {
color {all} @gScheme
gChain1 = {atomIndex=_atomPicked}.chain
color {chain=gChain1} @gAltScheme
refresh
toabNt(FALSE)
}
# Top level of ToABnt
function plicoToabNT() {
# Load common functions if not already
if (kCommon < 1) {
script $SCRIPT_PATH$plicoCommon.spt
if (kCommon < 1) {
prompt ("A newer version of plicoCommon.SPT is required")
quit
}
}
gPlico = "TO A-FORM/B-FORM"
plicoPrelim()
gEcho = ("________A <==> B_______|ALT-CLICK=mark chain|DOUBLE-CLICK=exit")
echo @gEcho
gChain = ""
unbind
bind "ALT-LEFT-CLICK" "_pickAtom";
bind "ALT-LEFT-CLICK" "+:toabChainMB";
bind "DOUBLE" "plicoExit";
}
# End of TURN.SPT
