Table S1.

The average interaction energy contribution due to various terms and comparison between the bound (B) and unbound (U) states using the energy minimized crystal structures for the unbound and bound state (PDB ID: 1BFE/1BE9)

ResIDEPro,UelecEPro,BelecΔEProelecELigandelecΔEPro+LigandelecEPro,ULJEPro,BLJΔEProLJELigandLJΔEPro+LigandLJ
306−95.0−68.326.71.127.9−5.6−5.8−0.20−0.2
307−2.9−4.1−1.2−0.2−1.4−10.6−11.2−0.60−0.6
308−13.8−13.9−0.10.10.0−6.8−5.61.201.2
309−140.4−105.035.4−0.634.8−7.9−5.62.302.3
310−9.8−37.5−27.72.6−25.0−6.6−8.1−1.50−1.5
311−6.7−5.31.4−0.11.3−8.8−10−1.20−1.2
312−169.9−183.9−14.0−4.6−18.6−11.5−14−2.50−2.5
313−71.5−155.7−84.2−6.3−90.5−10.1−7.22.902.9
314−23.1−21.61.4−0.41.1−18−19.8−1.80−1.8
315−11.9−9.02.9−0.42.5−10.6−11.8−1.20−1.2
316−11.7−15.6−3.90.0−3.9−17.8−19.1−1.30−1.3
317−14.8−11.13.70.23.9−10.4−8.91.501.5
318−115.4−91.224.2−36.4−12.2−15−19.7−4.7−0.4−5.1
319−10.3−6.63.70.54.2−0.8−3.4−2.70−2.7
320−3.1−7.9−4.8−0.1−4.9−1.3−1.9−0.60−0.6
321−6.5−17.5−10.91.6−9.3−3.6−4.5−0.9−0.1−1
3221.01.0−0.1−14.8−14.9−0.9−3.8−2.9−1.3−4.2
323−4.1−6.9−2.8−16.4−19.1−18.1−16.91.2−2−0.8
324−3.9−3.10.8−13.8−13.1−3.9−4.4−0.50.1−0.4
325−5.6−8.9−3.3−1.7−5.0−19−18.20.8−4.3−3.5
326−15.5−18.5−3.0−4.4−7.4−10.9−9.71.2−4.9−3.7
327−6.1−5.01.1−11.1−10.0−15.8−16.6−0.8−5.3−6.1
328−10.8−16.2−5.40.0−5.3−14.5−13.31.2−3.2−2
329−28.2−15.312.9−1.411.6−7.9−8.1−0.1−0.5−0.6
330−12.4−10.12.3−0.71.6−9.1−5.63.5−0.13.4
331−65.3−48.416.9−27.2−10.3−5.5−7.2−1.7−0.6−2.3
332−16.2−10.26.0−9.1−3.1−1.6−2.7−1.10−1.1
333−10.1−1.58.60.59.1−1.70.11.801.8
334−68.7−64.44.3−4.4−0.1−5.4−2.13.403.4
335−9.0−6.82.2−0.61.6−8.8−80.700.7
336−12.2−14.8−2.60.5−2.1−18.4−19.4−1−0.1−1.1
337−19.9−17.82.2−0.22.0−25.1−24.90.2−0.10.1
338−18.6−15.82.8−1.31.5−21.7−21.9−0.2−0.1−0.3
339−23.9−10.913.0−6.06.9−9.9−10−0.2−0.5−0.7
340−6.1−6.4−0.41.10.7−13.6−14.3−0.7−0.3−1
341−5.6−4.01.6−1.30.3−17.9−17.60.300.3
342−5.4−6.2−0.80.2−0.6−9.2−9.6−0.4−0.1−0.5
343−11.2−11.3−0.10.60.5−4.3−4.10.200.2
344−14.5−14.00.50.20.7−2.1−2.3−0.20−0.2
345−8.5−7.80.6−2.2−1.6−3.5−3.8−0.30−0.3
346−3.1−3.8−0.7−2.2−3.0−14.9−13.21.701.7
347−6.2−17.9−11.8−1.9−13.7−11.8−92.802.8
348−44.0−55.7−11.78.6−3.1−7.5−8.8−1.20−1.2
349−6.2−5.90.3−0.8−0.5−7.7−7.50.200.2
350−19.0−19.8−0.8−0.9−1.7−2.9−4.3−1.40−1.4
351−22.7−22.50.2−0.4−0.3−1−1.8−0.80−0.8
352−94.7−137.5−42.87.2−35.6−4.9−1.83.103.1
353−3.8−4.0−0.2−0.3−0.5−18.7−19.2−0.50−0.5
354−128.3−129.1−0.8−5.3−6.1−14.5−16.2−1.70−1.7
355−171.0−162.78.30.48.7−10−11.4−1.50−1.5
356−13.9−13.70.3−0.20.1−8.7−8.7000
357−143.1−149.7−6.64.9−1.7−11.4−13.3−20−2
358−45.7−51.0−5.30.7−4.6−19.6−17.81.801.8
359−5.8−6.2−0.4−0.7−1.1−19.6−20.5−0.80−0.8
360−7.6−8.4−0.8−0.4−1.2−16.9−16.60.300.3
361−16.9−16.60.30.60.8−11.7−12.2−0.50−0.5
362−13.3−9.04.3−0.73.5−14.8−15−0.20−0.2
363−18.6−28.1−9.5−0.7−10.2−7.7−4.6303
364−2.40.52.8−0.32.50.4−1.7−2.10−2.1
365−12.5−12.6−0.10.30.2−6.4−6.8−0.30−0.3
366−81.6−110.3−28.80.3−28.5−5.2−5.6−0.40−0.4
367−7.1−6.70.4−0.7−0.3−15.5−19.1−3.60−3.6
368−153.3−143.310.1−0.59.5−6−7−10−1
369−11.8−21.0−9.2−0.6−9.8−3.9−3.10.800.8
370−0.71.01.7−0.31.4−8.3−7.60.700.7
371−36.3−25.111.21.512.6−8.9−5.63.303.3
372−40.9−45.3−4.4−13.6−18.0−10.9−14.1−3.2−4.4−7.6
373−129.6−30.299.4−77.821.6−0.5−6.5−62−4
374−27.2−24.32.82.75.5−9.6−8.41.201.2
375−22.9−25.3−2.33.10.7−10.1−10.4−0.3−0.2−0.5
376−24.5−26.1−1.65.33.6−6.2−9.7−3.5−2−5.5
377−24.0−31.5−7.52.7−4.7−11.3−9.32−0.21.8
378−19.8−19.50.31.31.6−8.8−7.61.2−0.11.1
379−32.5−26.06.61.88.4−16−18.2−2.2−2.4−4.6
380−164.6−81.483.2−33.849.5−3.8−9.3−5.5−2−7.5
381−13.9−22.7−8.70.1−8.7−5−2.92.102.1
382−5.0−5.6−0.6−1.0−1.6−7.8−6.31.501.5
383−25.1−20.44.71.96.60.5−1.8−2.20−2.2
384−30.0−17.312.70.112.8−7.1−9.1−20−2
385−15.6−14.21.4−0.41.0−9.7−8.90.900.9
386−4.9−11.9−7.0−0.2−7.2−17.5−17.6−0.10−0.1
387−19.4−24.5−5.10.3−4.8−9.9−9.60.200.2
388−16.8−14.52.3−0.12.2−18.9−19.6−0.60−0.6
389−14.0−14.2−0.20.1−0.1−15.2−14.2101
390−14.6−12.91.70.11.8−12.4−12.6−0.20−0.2
391−25.0−27.4−2.30.0−2.3−16.8−16.8000
392−22.5−18.14.5−0.14.4−26.9−25.61.301.3
393−190.0−173.116.9−0.116.8−12−12.6−0.50−0.5
394−4.5−5.6−1.1−0.3−1.4−17.3−17.4000
395−136.5−155.0−18.5−0.5−19.0−5.7−5.30.400.4
396−117.9−124.7−6.8−1.2−8.0−6.7−9.9−3.20−3.2
397−32.3−27.25.1−0.74.4−20.2−22.6−2.4−0.1−2.5
398−20.6−26.0−5.5−0.4−5.9−8.5−10−1.50−1.5
399−174.6−210.2−35.64.1−31.5−3.3−6.1−2.80−2.8
400−9.5−9.00.5−1.1−0.6−15.5−12.82.7−0.12.6
401−148.5−152.9−4.4−2.6−7.0−1.7−0.61.101.1
402−7.7−7.80.00.30.3−3.2−3.5−0.30−0.3
403−23.1−21.31.90.32.1−4.6−4.7000
404−15.1−15.9−0.90.1−0.7−9.4−10.3−0.90−0.9
405−68.4−71.7−3.20.9−2.3−12.1−13.2−1.20−1.2
406−1.6−3.1−1.6−0.1−1.7−14.7−13.90.800.8
407−14.5−16.6−2.10.0−2.1−9.6−8.60.900.9
4080.20.30.10.00.2−1.3−2.6−1.30−1.3
409−20.4−27.1−6.80.1−6.70.2−4.9−5.10−5.1
410−13.3−12.80.50.10.5−3.5−3.9−0.40−0.4
411−88.1−84.63.5−1.71.8−13.5−12.80.700.7
412−5.1−5.10.10.20.3−17.5−17.8−0.30−0.3
413−13.8−12.71.1−0.11.0−11.5−11.7−0.20−0.2
414−23.9−27.0−3.10.4−2.7−8.1−7.60.400.4
415−45.9−37.88.20.08.2−3.6−4.4−0.80−0.8