Start from a file containing stride assignments and corresponding temperatures (āCā means un-assigned state) :
TTBTTTBTTTTTTCC 315.5753 TTBTTTBTTTTTTCC 302.3736 TTBTTTBTTTTTCCC 305.8445 TTBTTTBTTTTTCCC 296.2048 CCTTTTTTTTTTCCC 316.5841 TTBTTTBTTTTTCCC 322.6407 TTBTTTBTTTTTCCC 316.7581 .........
The program that follows calculates a matrix containing the fraction of helicity for each residue (horizontal axis) as a function of temperature (vertical axis). You'll have to modify this for different number or types of secondary structure states.
Fraction helical per residue vs. temperature
Running this program will give a matrix that will look something like this :
0.2601 0.3237 0.3931 0.4624 0.5434 0.5838 0.6127 0.6474 0.6590 0.6821 0.6127 0.5549 0.4046 0.2659 0.1850 0.2813 0.3581 0.4319 0.4970 0.5798 0.6556 0.6837 0.6944 0.7037 0.7222 0.6835 0.5919 0.4715 0.3400 0.2030 0.2949 0.3708 0.4413 0.5053 0.5923 0.6753 0.6979 0.7187 0.7269 0.7411 0.6930 0.6067 0.4765 0.3408 0.1926 0.3104 0.3854 0.4607 0.5216 0.6168 0.7025 0.7307 0.7483 0.7501 0.7614 0.7139 0.6265 0.4819 0.3426 0.1922 0.3541 0.4261 0.5142 0.5720 0.6681 0.7504 0.7826 0.7940 0.7951 0.8026 0.7520 0.6597 0.5109 0.3724 0.2201 0.4001 0.4774 0.5764 0.6271 0.7145 0.7933 0.8243 0.8334 0.8350 0.8472 0.8006 0.7144 0.5624 0.4205 0.2581 0.4611 0.5395 0.6448 0.6859 0.7675 0.8350 0.8604 0.8688 0.8683 0.8794 0.8404 0.7620 0.6198 0.4854 0.3046 0.5134 0.5958 0.7004 0.7350 0.8106 0.8732 0.8955 0.9004 0.8941 0.9081 0.8725 0.8000 0.6627 0.5191 0.3256 0.5492 0.6297 0.7330 0.7654 0.8446 0.8977 0.9170 0.9186 0.9122 0.9253 0.8935 0.8297 0.6925 0.5460 0.3478 0.6029 0.6732 0.7650 0.7959 0.8716 0.9176 0.9364 0.9357 0.9318 0.9427 0.9164 0.8591 0.7401 0.6146 0.3976 0.6502 0.7040 0.7832 0.8087 0.8756 0.9168 0.9365 0.9363 0.9336 0.9416 0.9254 0.8744 0.7606 0.6540 0.4328 0.6929 0.7369 0.7972 0.8162 0.8781 0.9080 0.9335 0.9338 0.9321 0.9413 0.9278 0.8814 0.7723 0.6738 0.4535 0.7069 0.7510 0.8083 0.8246 0.8852 0.9098 0.9344 0.9360 0.9353 0.9401 0.9274 0.8824 0.7911 0.7013 0.4599 0.7500 0.7639 0.8611 0.8889 0.9306 0.9444 0.9583 0.9583 0.9583 0.9583 0.9306 0.8889 0.7639 0.6944 0.4306
which when plotted will look like this :
Use the program that follows to calculate the distribution of : [horizontal axis : fraction of frames (of the trajectory) with a given number of residues in a helical conformation (0 ā total number of residues)] vs [Vertical axis : Temperature]. As a bonus you'll also get the cumulative helicity vs temperature for a 1D plot.
Percentage of residues in helical conformations vs. temperature
Running the program gives something like this :
0.1792 0.0000 0.0000 0.0578 0.0173 0.0462 0.1156 0.0405 0.1040 0.1098 0.0636 0.0983 0.0636 0.0520 0.0173 0.0347 0.1480 0.0000 0.0000 0.0628 0.0250 0.0480 0.0770 0.0606 0.0726 0.0707 0.0970 0.1006 0.0674 0.0604 0.0543 0.0557 0.1429 0.0000 0.0000 0.0542 0.0201 0.0530 0.0823 0.0600 0.0679 0.0677 0.0905 0.0959 0.0809 0.0707 0.0582 0.0557 0.1307 0.0000 0.0000 0.0490 0.0160 0.0583 0.0766 0.0540 0.0661 0.0685 0.0919 0.1026 0.0879 0.0789 0.0610 0.0584 0.1020 0.0000 0.0000 0.0395 0.0127 0.0575 0.0675 0.0483 0.0637 0.0698 0.0919 0.1088 0.1046 0.0873 0.0653 0.0810 0.0774 0.0000 0.0000 0.0314 0.0097 0.0494 0.0577 0.0396 0.0581 0.0618 0.0917 0.1141 0.1212 0.1018 0.0810 0.1052 0.0588 0.0000 0.0000 0.0229 0.0064 0.0394 0.0486 0.0297 0.0449 0.0550 0.0929 0.1111 0.1266 0.1204 0.1080 0.1353 0.0472 0.0000 0.0000 0.0175 0.0040 0.0304 0.0364 0.0239 0.0366 0.0487 0.0848 0.1136 0.1280 0.1344 0.1301 0.1644 0.0424 0.0000 0.0000 0.0139 0.0041 0.0177 0.0249 0.0231 0.0319 0.0465 0.0773 0.1097 0.1341 0.1486 0.1361 0.1896 0.0374 0.0000 0.0000 0.0120 0.0028 0.0108 0.0142 0.0162 0.0228 0.0420 0.0665 0.1040 0.1282 0.1500 0.1531 0.2399 0.0447 0.0000 0.0000 0.0108 0.0024 0.0100 0.0068 0.0123 0.0181 0.0361 0.0509 0.0891 0.1277 0.1389 0.1651 0.2872 0.0512 0.0000 0.0000 0.0102 0.0016 0.0095 0.0047 0.0112 0.0144 0.0335 0.0362 0.0803 0.1190 0.1227 0.1788 0.3266 0.0519 0.0000 0.0000 0.0071 0.0009 0.0076 0.0050 0.0103 0.0134 0.0330 0.0349 0.0798 0.1066 0.1120 0.1997 0.3378 0.0417 0.0000 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0000 0.0139 0.0417 0.0556 0.1944 0.1250 0.2083 0.3056 395 0.4794 385 0.5265 375 0.5383 365 0.5563 355 0.5983 345 0.6456 335 0.6949 325 0.7338 315 0.7602 305 0.7934 295 0.8089 285 0.8186 275 0.8263 265 0.8454
which can be plotted to give these :