Table S3.

The average interaction energy contributions due to various terms and comparison between the bound (B) and unbound (U) states averaged over the respective molecular dynamics trajectories where ΔEtotalelec=ΔEproteinelec+ΔEligandelec+ΔEwaterelec

ResIDEprotein,UelecEprotein,BelecΔEproteinelecΔEligandelecΔEprotein+ligandelecEwater,UelecEwater,BelecΔEwaterelecΔEtotalelecΔEtotalLJ
301−31.4−31.5−0.10.0−0.1−19.4−20.0−0.6−0.7−0.1
302−33.3−30.72.60.02.6−16.7−17.7−1.01.61.2
303−44.5−37.96.60.06.6−10.8−15.9−5.11.50
304−10.7−16.5−5.81.1−4.7−189.8−191.6−1.8−6.5−1.2
305−66.5−14.452.11.954.0−165.2−207.6−42.411.61.2
3064.9−7.2−12.11.5−10.6−209.0−189.919.18.5−0.3
307−28.5−29.0−0.5−0.2−0.7−12.8−12.20.6−0.1−0.7
308−30.1−33.1−3.00.1−2.9−13.7−13.70.0−2.9−0.7
309−164.8−206.1−41.3−0.8−42.1−26.25.331.5−10.6−0.1
310−34.9−34.20.72.12.8−167.7−173.9−6.2−3.40.1
311−23.0−23.3−0.3−0.1−0.4−19.8−19.20.60.20
312−206.6−192.114.5−5.88.720.216.7−3.55.20.1
313−101.4−97.24.2−5.7−1.5−98.4−102.2−3.8−5.3−0.2
314−53.6−52.80.8−0.10.73.41.1−2.3−1.60
315−30.4−30.6−0.2−0.4−0.6−17.2−17.6−0.4−1.00
316−45.1−42.32.8−0.32.5−5.6−8.4−2.8−0.30.2
317−34.4−35.9−1.51.2−0.3−20.2−22.7−2.5−2.80
318−127.6−115.312.3−41.9−29.6−66.4−32.933.53.90.3
319−41.9−42.5−0.61.30.7−13.2−14.3−1.1−0.4−0.3
320−31.8−31.9−0.10.70.6−25.2−25.6−0.40.2−0.5
321−37.8−34.53.33.66.9−21.3−25.1−3.83.11.3
322−33.6−33.30.3−12.2−11.9−11.4−3.28.2−3.70.4
323−30.9−29.71.2−13.8−12.6−10.23.814.01.40.6
324−33.1−31.91.2−10.0−8.8−9.4−7.42.0−6.8−0.2
325−39.6−40.2−0.60.4−0.2−12.3−8.73.63.40.4
326−46.1−46.8−0.7−8.7−9.4−20.6−12.08.6−0.81.2
327−37.9−37.50.4−8.5−8.1−15.6−3.911.73.60.4
328−42.0−44.7−2.70.7−2.0−10.5−1.68.96.91.3
329−44.8−43.31.5−1.40.1−2.2−5.6−3.4−3.30.3
330−42.6−44.4−1.8−1.3−3.1−11.3−14.2−2.9−6.00
33128.233.55.3−32.6−27.3−254.3−226.527.80.5−0.1
33247.351.44.1−13.8−9.7−265.4−250.215.25.5−0.1
333−37.4−40.3−2.90.7−2.2−14.3−10.14.22.0−0.4
334−8.9−0.18.8−6.52.3−212.3−210.51.84.1−0.5
335−31.5−32.4−0.9−0.9−1.8−10.5−13.9−3.4−5.2−0.4
336−43.3−42.80.50.30.8−5.1−6.2−1.1−0.30.2
337−49.1−48.90.20.10.3−6.10.06.16.40.2
338−42.7−43.9−1.2−1.3−2.5−0.5−0.50.0−2.50
339−43.7−44.6−0.9−2.8−3.7−11.4−2.98.54.8−0.2
340−38.0−38.9−0.91.10.2−7.5−9.8−2.3−2.10.2
341−37.3−36.21.1−1.3−0.2−11.7−8.43.33.10.1
342−35.6−35.9−0.3−0.2−0.5−13.4−16.5−3.1−3.60.1
343−40.6−41.0−0.40.90.5−8.9−9.5−0.6−0.10.1
344−44.3−44.10.20.20.4−5.6−5.10.50.90.2
345−33.0−31.91.1−2.3−1.2−11.1−12.9−1.8−3.00.2
346−30.4−29.60.8−2.2−1.4−11.1−11.2−0.1−1.50.3
347−35.3−35.6−0.3−1.6−1.9−17.0−18.5−1.5−3.4−0.1
348−33.1−36.1−3.09.26.2−162.4−181.5−19.1−12.9−0.7
349−28.8−28.50.3−0.9−0.6−22.7−19.23.52.90.4
350−33.7−33.9−0.2−0.8−1.0−16.9−13.73.22.20
351−40.6−46.2−5.6−0.6−6.2−11.7−4.86.90.71.1
352−39.5−50.1−10.67.6−3.0−156.1−167.4−11.3−14.30.6
353−29.0−29.8−0.8−0.1−0.9−4.4−11.7−7.3−8.2−0.3
354−203.1−164.139.0−5.333.739.96.2−33.70.0−0.2
355−163.2−170.8−7.6−1.9−9.5−43.2−28.414.85.3−0.1
356−50.3−51.6−1.3−0.3−1.62.62.0−0.6−2.2−0.1
357−126.9−146.2−19.35.9−13.4−82.6−83.5−0.9−14.3−0.8
358−69.2−70.7−1.50.4−1.1−6.8−10.7−3.9−5.0−0.4
359−35.0−34.20.8−0.80.0−10.3−4.45.95.9−0.2
360−35.7−36.1−0.4−0.4−0.8−10.7−13.2−2.5−3.30.1
361−48.8−46.72.10.42.5−10.7−11.8−1.11.40
362−35.4−35.9−0.5−0.7−1.2−4.5−6.0−1.5−2.7−0.1
363−36.5−36.50.0−0.1−0.1−38.6−40.5−1.9−2.00.1
364−30.1−30.10.0−0.3−0.3−13.5−14.9−1.4−1.70
365−52.1−51.01.10.31.4−11.5−9.12.43.80.1
366−72.2−83.4−11.20.8−10.4−125.7−104.621.110.7−0.3
367−29.8−30.8−1.0−0.6−1.6−11.3−9.71.60.00
368−176.5−166.310.2−0.49.8−13.6−23.7−10.1−0.3−0.1
369−45.4−44.70.7−0.20.5−31.7−31.00.71.2−0.2
370−35.1−35.8−0.7−0.4−1.1−10.5−14.3−3.8−4.90.1
371−54.7−55.6−0.93.12.2−2.2−4.7−2.5−0.3−0.1
372−51.4−58.4−7.0−2.3−9.3−17.3−8.19.2−0.10.8
373−18.1−20.6−2.5−19.9−22.4−201.8−179.422.40.0−0.1
374−45.1−42.72.41.33.7−21.8−28.4−6.6−2.90.1
375−45.4−45.6−0.22.11.98.24.7−3.5−1.60.1
376−46.5−47.3−0.83.22.43.82.5−1.31.10.5
377−47.2−46.40.82.12.95.9−0.4−6.3−3.40.3
378−41.3−40.11.20.61.8−1.3−3.4−2.1−0.3−0.1
379−44.2−43.80.41.72.14.84.4−0.41.70.3
380−97.1−93.33.8−31.2−27.4−111.5−78.732.85.40
381−45.1−46.4−1.30.9−0.4−30.9−33.9−3.0−3.4−0.2
382−36.6−35.31.30.31.6−13.1−13.3−0.21.40
383−40.4−37.72.71.94.6−16.1−17.5−1.43.20
384−39.1−39.4−0.31.10.8−29.4−26.62.83.6−0.2
385−40.5−40.10.4−0.40.0−21.3−24.0−2.7−2.70
386−40.8−39.71.10.01.1−3.1−4.1−1.00.1−0.1
387−44.5−45.0−0.50.1−0.4−15.7−14.01.71.3−0.1
388−47.1−47.4−0.3−0.2−0.51.4−2.7−4.1−4.60
389−44.6−44.50.10.20.3−5.2−0.64.64.90
390−47.0−46.40.60.00.618.117.6−0.50.10
391−51.5−58.1−6.60.0−6.6−21.6−24.0−2.4−9.0−0.2
392−45.0−48.0−3.0−0.1−3.1−11.6−3.68.04.9−0.7
393−182.1−173.09.10.19.213.1−1.9−15.0−5.80.4
394−46.2−44.12.1−0.31.80.4−2.3−2.7−0.9−0.4
395−28.1−67.5−39.4−0.9−40.3−170.1−123.646.56.2−0.1
396−38.8−44.7−5.9−3.3−9.2−161.3−148.313.03.8−1.2
397−41.7−46.3−4.6−0.4−5.0−4.0−3.01.0−4.00.6
398−44.3−43.21.1−0.20.9−6.3−8.7−2.4−1.50.2
399−250.6−258.9−8.34.5−3.853.253.20.0−3.8−1.2
400−43.4−45.1−1.7−0.9−2.6−16.8−15.01.8−0.8−0.7
401−46.1−68.4−22.3−3.5−25.8−145.3−123.721.6−4.21.5
402−32.9−31.81.10.51.6−18.3−15.03.34.90.2
403−40.9−41.4−0.50.2−0.3−29.1−26.52.62.3−0.2
404−39.8−40.7−0.90.0−0.9−15.0−17.7−2.7−3.6−0.2
405−133.7−128.65.11.46.5−59.6−75.6−16.0−9.51.2
406−43.9−43.30.6−0.20.4−8.2−7.01.21.61.4
407−41.8−45.6−3.80.1−3.7−33.8−37.2−3.4−7.1−0.2
408−29.0−28.01.00.01.0−28.9−29.5−0.60.4−0.2
409−40.1−43.7−3.60.1−3.5−18.4−16.61.8−1.70
410−39.9−42.9−3.00.2−2.8−6.9−4.42.5−0.3−0.4
411−165.2−186.1−20.9−2.7−23.6−3.423.827.23.6−1.6
412−43.5−43.50.00.20.2−12.6−11.70.91.1−0.9
413−39.5−40.4−0.9−0.1−1.0−7.1−8.3−1.2−2.2−0.3
414−44.9−44.20.70.31.0−20.7−21.0−0.30.7−2
415−43.6−42.70.90.11.0−31.7−32.4−0.70.31.5