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. Author manuscript; available in PMC: 2013 Jan 7.
Published in final edited form as: J Chem Theory Comput. 2008 Feb 21;4(3):507–514. doi: 10.1021/ct700319x

Table 1.

Number of atoms, net charge, and MS and vdW solvation energy (in kcal/mol) for 55 test proteins

PDB Natom Q ΔGsolvMS ΔGsolvvdW(0%Δr)
1a6m 2435 2 −1893.3 −2716.3
1aho 967 −2 −943.3 −1299.3
1byi 3383 −4 −2408.9 −3578.1
1c75 987 −4 −1094.4 −1398.5
1c7k 1929 −5 −1672.0 −2439.7
1cex 2867 1 −1863.7 −2873.1
1eb6 2572 −15 −4062.5 −5094.0
1ejg 678 0 −356.4 −574.7
1etl 145 0 −213.1 −288.2
1exr 2240 −25 −8081.8 −9253.6
1f94 982 1 −858.6 −1206.0
1f9y 2535 −5 −2018.1 −2915.9
1g4i 1842 −1 −1659.2 −2402.0
1g66 2794 −2 −1628.6 −2945.2
1gqv 2143 7 −1768.6 −2561.5
1hje 179 1 −221.7 −275.3
1iqz 1171 −17 −4149.4 −4598.3
1iua 1207 −1 −873.0 −1289.8
1j0p 1597 8 −2242.3 −2810.4
1k4i 3253 −6 −2696.4 −3888.8
1kth 894 0 −1104.7 −1454.4
1l9l 1230 11 −2684.4 −3084.0
1m1q 1265 −7 −1945.0 −2379.0
1nls 3564 −7 −2927.5 −4680.5
1nwz 1912 −6 −2015.0 −2728.9
1od3 1900 −3 −1307.3 −2026.4
1ok0 1076 −5 −1153.9 −1546.3
1p9g 529 4 −556.0 −745.6
1pq7 3065 4 −1484.9 −2574.2
1r6j 1230 0 −972.9 −1337.4
1ssx 2750 8 −1674.4 −2623.6
1tg0 1029 −12 −2815.9 −3191.5
1tqg 1660 −7 −2373.2 −2903.5
1tt8 2676 1 −1655.7 −2604.9
1u2h 1526 4 −1521.1 −2036.2
1ucs 997 0 −705.1 −1021.8
1ufy 1926 −3 −1679.0 −2293.7
1unq 1966 −3 −2635.0 −3410.4
1vb0 921 3 −794.7 −1107.3
1vbw 1058 8 −1476.3 −1805.0
1w0n 1756 −5 −1685.6 −2417.1
1wy3 560 1 −600.6 −768.9
1x6z 1741 0 −1511.5 −2153.4
1x8q 2815 −1 −2325.5 −3550.2
1xmk 1268 1 −1151.3 −1589.0
1yk4 770 −8 −1578.3 −1874.2
1zzk 1252 1 −1202.8 −1591.7
2a6z 3432 −3 −2363.5 −3636.6
2bf9 560 −2 −763.8 −911.8
2chh 1624 −3 −1523.6 −2128.3
2cws 3400 −3 −1936.4 −3208.1
2erl 573 −6 −983.5 −1167.2
2fdn 731 −8 −1410.3 −1702.1
2fwh 1830 −6 −1629.1 −2251.1
3lzt 1960 8 −1866.9 −2587.4