Table 3.

Average correlations 100C_xy between features and S²

Feature description	Position, k
	−6	−5	−4	−3	−2	−1	0	+1	+2	+3	+4	+5	+6
$exp(-r_k^O/1\mathring{A})$	5.0	13.6	23.0	29.1	34.4	38.8	32.8	21.5	12.2	1.8	−3.7	−11.8	−11.7
$exp(-r_k^O/2\mathring{A})$	8.1	16.9	27.2	33.7	40.5	44.8	38.8	24.1	13.6	1.7	−6.5	−14.6	−14.0
$exp(-r_k^O/3\mathring{A})$	9.2	18.0	28.1	34.7	41.6	45.8	40.2	24.9	14.2	2.2	−7.3	−15.2	−14.6
$exp(-r_k^O/4\mathring{A})$	9.5	18.3	28.2	34.9	41.8	45.9	40.7	25.4	14.6	2.7	−7.4	−15.1	−14.7
$exp(-r_k^O/5\mathring{A})$	9.5	18.3	28.1	34.9	41.8	45.9	40.9	25.7	14.9	3.1	−7.2	−14.9	−14.6
$exp(-r_k^O/7\mathring{A})$	9.4	18.2	28.0	34.9	41.7	45.8	41.1	26.1	15.4	3.7	−7.0	−14.4	−14.4
$exp(-r_k^O/10\mathring{A})$	9.3	18.0	27.8	34.8	41.7	45.8	41.3	26.5	15.8	4.2	−6.7	−13.9	−14.2
$1/exp(-r_k^O/1\mathring{A})$	5.0	13.6	23.0	29.1	34.4	38.8	32.8	21.5	12.2	1.8	−3.7	−11.8	−11.7
$1/exp(-r_k^O/2\mathring{A})$	−6.4	−14.0	−23.0	−33.1	−42.3	−51.8	−45.2	−26.1	−16.9	−5.0	4.8	12.2	11.2
$1/exp(-r_k^O/3\mathring{A})$	−8.4	−16.1	−25.9	−36.1	−45.1	−53.9	−48.1	−29.1	−19.2	−6.0	5.0	12.4	12.4
$1/exp(-r_k^O/4\mathring{A})$	−9.2	−17.0	−27.2	−37.2	−45.9	−53.9	−48.7	−30.3	−20.2	−6.7	5.0	12.4	12.9
$1/exp(-r_k^O/5\mathring{A})$	−9.5	−17.4	−27.8	−37.6	−46.1	−53.5	−48.6	−30.7	−20.5	−7.0	5.0	12.4	13.2
$1/exp(-r_k^O/7\mathring{A})$	−9.7	−17.7	−28.3	−37.7	−45.7	−52.4	−47.8	−30.7	−20.5	−7.1	5.0	12.3	13.3
$1/exp(-r_k^O/10\mathring{A})$	−9.6	−17.8	−28.4	−37.4	−45.1	−51.1	−46.6	−30.2	−19.9	−7.0	5.1	12.3	13.4
$exp(-r_k^H/1\mathring{A})$	−4.3	−1.2	2.7	8.1	15.7	26.6	36.0	35.0	33.9	23.0	18.3	9.1	8.7
$exp(-r_k^H/2\mathring{A})$	−3.0	2.5	9.9	17.8	26.2	39.2	48.3	43.0	36.9	24.5	15.4	4.0	1.1
$exp(-r_k^H/3\mathring{A})$	−2.0	4.2	12.4	21.0	29.4	41.5	49.4	42.8	35.1	23.0	12.9	1.6	−2.2
$exp(-r_k^H/4\mathring{A})$	−1.6	4.7	13.2	21.9	30.2	41.7	49.0	42.1	33.9	22.3	11.8	0.9	−3.4
$exp(-r_k^H/5\mathring{A})$	−1.4	4.9	13.4	22.2	30.5	41.6	48.6	41.6	33.3	21.9	11.3	0.7	−3.8
$exp(-r_k^H/7\mathring{A})$	−1.4	4.9	13.5	22.4	30.6	41.4	48.1	41.2	32.8	21.6	10.9	0.7	−4.1
$exp(-r_k^H/10\mathring{A})$	−1.4	4.9	13.4	22.4	30.6	41.3	47.7	40.9	32.5	21.5	10.7	0.8	−4.2
$1/exp(-r_k^H/1\mathring{A})$	2.9	0.2	−4.2	−9.8	−17.8	−31.4	−39.3	−39.0	−37.1	−23.8	−16.9	−8.2	−5.9
$1/exp(-r_k^H/2\mathring{A})$	2.5	−2.5	−9.3	−17.6	−27.4	−43.0	−52.5	−47.9	−42.8	−27.2	−16.2	−5.4	−1.2
$1/exp(-r_k^H/3\mathring{A})$	1.8	−3.9	−11.7	−21.6	−31.3	−46.5	−55.7	−49.5	−42.5	−27.0	−15.0	−3.7	1.5
$1/exp(-r_k^H/4\mathring{A})$	1.5	−4.5	−12.7	−23.0	−32.6	−47.1	−55.8	−49.1	−41.4	−26.7	−14.3	−3.1	2.6
$1/exp(-r_k^H/5\mathring{A})$	1.3	−4.8	−13.1	−23.6	−33.1	−47.0	−55.2	−48.3	−40.4	−26.4	−13.9	−2.8	3.1
$1/exp(-r_k^H/7\mathring{A})$	1.2	−5.0	−13.5	−24.0	−33.2	−46.2	−53.8	−46.9	−38.9	−25.8	−13.4	−2.6	3.4
$1/exp(-r_k^H/10\mathring{A})$	1.3	−5.0	−13.6	−23.9	−32.9	−45.2	−52.3	−45.5	−37.3	−24.9	−12.7	−2.3	3.6
$\text{sigm}(3\mathring{A}-r_k^H)$	−4.2	−0.5	5.1	11.1	19.2	31.9	41.5	38.9	36.2	24.5	18.2	7.9	6.4
$\text{sigm}(4\mathring{A}-r_k^H)$	−4.1	0.3	6.9	13.4	21.6	34.8	44.2	40.4	36.4	24.5	17.2	6.2	4.2
$\text{sigm}(5\mathring{A}-r_k^H)$	−3.6	1.7	9.0	16.1	24.3	37.6	46.4	41.2	35.8	23.8	15.4	4.1	1.5
$\text{sigm}(7\mathring{A}-r_k^H)$	−2.2	4.4	12.3	20.5	28.2	40.5	48.1	41.2	33.3	21.8	11.9	0.6	−2.8
$\text{sigm}(10\mathring{A}-r_k^H)$	−0.1	5.6	13.8	22.4	29.7	40.2	46.9	39.3	30.8	20.0	9.6	−1.0	−5.3
$\text{1}/\text{sigm}(3\mathring{A}-r_k^H)$	3.0	−0.4	−5.5	−11.8	−20.6	−35.1	−44.0	−42.0	−39.5	−25.6	−17.1	−7.5	−4.7
$\text{1}/\text{sigm}(4\mathring{A}-r_k^H)$	3.1	−1.0	−6.8	−13.7	−22.8	−37.9	−47.2	−43.8	−40.6	−26.3	−16.9	−6.6	−3.4
$\text{1}/\text{sigm}(5\mathring{A}-r_k^H)$	3.1	−1.8	−8.4	−16.2	−25.6	−41.2	−50.7	−45.8	−41.2	−26.4	−16.1	−5.3	−1.7
$\text{1}/\text{sigm}(7\mathring{A}-r_k^H)$	2.3	−3.8	−11.3	−21.0	−30.1	−45.7	−55.3	−48.1	−40.8	−25.6	−13.9	−2.8	1.9
$\text{1}/\text{sigm}(10\mathring{A}-r_k^H)$	0.5	−5.2	−13.2	−23.9	−32.4	−46.5	−55.6	−47.9	−39.4	−24.9	−12.7	−1.6	4.3
$\text{hard}(3\mathring{A}-r_k^H)$	−0.2	−0.8	−3.3	0.7	4.4	12.6	17.6	20.8	21.5	14.1	12.3	9.3	12.9
$\text{hard}(4\mathring{A}-r_k^H)$	−5.2	−2.8	0.6	5.6	13.2	22.6	31.5	31.5	32.3	22.7	19.1	10.5	9.8
$\text{hard}(5\mathring{A}-r_k^H)$	−3.7	−1.5	4.6	7.8	15.3	25.5	33.7	32.7	31.4	21.3	16.4	7.3	6.7
$\text{hard}(7\mathring{A}-r_k^H)$	−4.6	3.0	11.2	19.1	26.8	39.3	46.3	39.9	32.7	20.7	11.6	0.8	−2.0
$\text{hard}(10\mathring{A}-r_k^H)$	0.1	5.8	13.3	21.4	28.5	38.8	45.8	38.2	30.1	19.8	9.5	−1.2	−5.0
$exp(-r_k^N/3\mathring{A})(\text{BB})$	−1.9	4.8	13.8	23.5	33.3	44.7	50.6	43.4	34.1	22.1	11.3	0.5	−5.2
$1/\text{hard}(7\mathring{A}-r_k^C)(\text{all})$	−0.1	−7.6	−16.5	−26.8	−38.1	−53.5	−51.1	−36.7	−25.6	−12.8	−1.5	7.4	10.0
Dcom	−3.3	−10.3	−19.3	−28.1	−34.6	−42.2	−42.7	−32.2	−22.8	−12.8	−1.4	7.0	10.1
Tail, M = 1	−5.7	−6.0	−7.6	−10.6	−17.4	−23.4	−40.8	−12.3	−10.8	−5.3	3.1	1.7	4.6
Tail, M = 2	−5.3	−6.5	−8.5	−10.8	−17.3	−41.0	−45.1	−26.1	−9.9	−3.3	2.7	4.3	6.4
Tail, M = 3	−4.8	−6.0	−8.3	−11.1	−33.0	−41.3	−42.1	−29.7	−15.4	−1.2	5.1	6.1	9.6
Tail, M = 4	−3.0	−5.6	−7.7	−27.2	−34.1	−39.7	−38.5	−27.4	−19.4	−6.0	6.7	8.9	11.2
Tail, M = 5	−1.2	−3.9	−22.7	−28.6	−33.9	−36.5	−34.8	−25.1	−18.5	−10.4	2.2	10.6	12.6
Tail, M = 6	−0.9	−17.3	−23.4	−28.4	−31.3	−33.3	−31.7	−22.5	−17.1	−9.7	−2.6	5.3	12.8
DSSPcont G	−5.1	−9.0	−15.2	−11.6	−5.4	−2.8	−0.7	−2.1	−2.7	−0.4	0.8	6.5	4.6
DSSPcont H	−6.4	−0.4	5.9	13.1	17.9	22.0	26.3	25.3	21.4	16.5	10.7	6.5	2.4
DSSPcont I	−3.4	−6.0	−5.7	−2.5	−0.4	−2.4	0.0	0.3	0.9	0.8	2.0	3.5	2.9
DSSPcont T	2.1	−1.4	−3.1	−9.7	−7.5	−1.5	−1.1	−3.7	−0.3	2.3	4.5	9.3	10.2
DSSPcont E	2.7	5.9	7.3	10.1	12.8	14.9	11.6	4.9	−0.1	−6.9	−12.4	−9.4	−9.3
DSSPcont B	5.5	3.9	3.1	1.4	−0.3	−0.0	3.3	0.4	0.6	−2.8	−1.5	1.9	−5.5
DSSPcont S	8.7	3.3	1.0	−7.5	−14.3	−15.1	−19.5	−14.3	−9.0	−3.4	1.1	0.2	4.2
DSSPcont L	−0.3	−1.3	−6.5	−11.4	−21.5	−36.4	−37.0	−27.4	−19.9	−10.7	−1.5	−4.0	1.1
Secondary	−5.4	−0.8	5.0	14.5	26.5	39.2	42.9	31.4	22.0	10.5	0.7	3.5	−3.0
Bend (−1, 0, 1)	2.4	1.6	−0.6	−4.5	−10.0	−21.4	−23.2	−20.3	−18.0	−16.2	−13.0	−11.0	−7.0
Bend (−2, 0, 2)	2.6	2.1	0.5	−2.6	−7.0	−11.8	−15.5	−18.6	−17.7	−17.1	−14.7	−12.7	−9.0
loop left	−0.9	−1.5	−4.5	−8.0	−14.8	−22.4	−24.6	−24.8	−16.0	−12.1	−9.0	−7.2	−6.7
loop right	−8.6	−8.3	−15.4	−20.9	−24.3	−26.4	−34.8	−14.4	−5.7	−0.8	4.7	3.7	5.2
Residue Size	−5.2	−0.6	0.4	4.7	7.6	10.4	9.4	8.5	8.1	1.8	1.1	−6.2	−8.0
BB H-bonds energy	7.4	−1.4	−7.3	−15.3	−23.1	−28.5	−35.5	−32.8	−26.7	−14.6	−6.7	0.9	3.8