Table S4.

Error bars for the calculated ΔEielec values for bound state (protein contribution only) and unbound state

ResIDEi,unboundelecEi,unbounderrorEi,boundelecEi,bounderror
301−31.40.3−31.50.5
302−33.30.6−30.70.6
303−44.51−37.90.5
304−10.71.6−16.56.5
305−66.56.6−14.43.7
3064.93.5−7.23.6
307−28.50.1−290.9
308−30.10.2−33.10.5
309−164.71.9−206.13.1
310−34.91.1−34.21.5
311−230.1−23.30.2
312−206.61.1−192.14
313−101.40.7−97.21
314−53.60.1−52.80.4
315−30.40.1−30.60.3
316−45.10.2−42.34.9
317−34.40.6−35.90.1
318−127.64.8−115.317.1
319−41.90.3−42.50.5
320−31.80.3−31.90.1
321−37.81.6−34.50.1
322−33.60.9−33.30.3
323−30.80.3−29.70.4
324−33.10.3−31.90.4
325−39.60.1−40.20.1
326−46.10.1−46.70.3
327−37.90.1−37.50.2
328−420.5−44.70.3
329−44.81.3−43.33.9
330−42.61.2−44.42.1
33128.2133.51
33247.31.251.41
333−37.41.1−40.30.5
334−8.94.8−0.13.2
335−31.40.4−32.40.3
336−43.30.4−42.80.3
337−49.10.2−48.90.3
338−42.71.7−43.90.2
339−43.70.3−44.60.4
340−380.2−38.90.4
341−37.20.2−36.20.2
342−35.60.1−35.90
343−40.60.1−410
344−44.30.1−44.10.1
345−330.2−31.90.2
346−30.40.5−29.60.4
347−35.30.2−35.60.2
348−33.10.6−36.10.9
349−28.80.1−28.50.1
350−33.70.1−33.90.1
351−40.60.2−46.21.4
352−39.51−50.11.5
353−290.1−29.70.5
354−203.15−164.11.9
355−163.23−170.81.7
356−50.30.8−51.60.1
357−126.92.3−146.29.3
358−69.20.3−70.70.4
359−350.6−34.20.2
360−35.70.2−36.10.2
361−48.80.3−46.70.2
362−35.40.1−35.90.3
363−36.50.4−36.52.5
364−30.10.2−30.10.1
365−52.10.1−510.2
366−72.23.5−83.42.5
367−29.80.4−30.80.5
368−176.52.8−166.32.2
369−45.41−44.71.8
370−35.10.3−35.80.6
371−54.70.7−55.60.5
372−51.41.1−58.43.2
373−18.12.4−20.61.7
374−45.10.5−42.70.3
375−45.40.2−45.60.4
376−46.50.2−47.30.3
377−47.20.2−46.44
378−41.30.1−40.10.2
379−44.10.8−43.84.7
380−97.10.8−93.33.2
381−45.10.2−46.35.2
382−36.60.4−35.33.4
383−40.40.7−37.71.7
384−39.10.5−39.40.3
385−40.50.3−40.12.5
386−40.70.2−39.74
387−44.50.1−450.2
388−47.10.1−47.40.1
389−44.60.1−44.50.1
390−470−46.40.1
391−51.50.2−58.10.6
392−451−480.3
393−182.17.3−1732.6
394−46.20.2−44.10.4
395−28.12−67.53.4
396−38.81.1−44.71.2
397−41.71−46.30.5
398−44.30.5−43.10.6
399−250.69.6−258.97.2
400−43.40.3−45.10.3
401−46.17.3−68.42.2
402−32.90.4−31.70.2
403−40.90.3−41.40.3
404−39.80.3−40.60.3
405−133.71.2−128.60.8
406−43.90.2−43.30.1
407−41.71.1−45.60.3
408−292.2−280.3
409−40.15.9−43.70.7
410−39.90.7−42.90.2
411−165.26.2−186.13.4
412−43.50.2−43.50.1
413−39.50.1−40.40.1
414−44.90.4−44.20.5
415−43.60.4−42.70.4
  • All of the values are in kcal/mol. ΔEierror represents the average error for the 2-µs trajectory.