### X-Score scoring information ### Created by X-Score on Tue Dec 2 14:28:17 2003 1ppc_ligand.crystal C27H32N5O4S 522.4 69 -------------------------------------------------------------- ID Type VDW HB HP HM HS RT Score -------------------------------------------------------------- 1 S.o2 9.9 0.0 0.0 0.00 0.0 1.0 0.05 2 O.2 9.1 0.0 0.0 0.00 0.0 0.0 0.13 3 O.2 2.9 0.0 0.0 0.00 0.0 0.0 0.11 4 C.ar 6.9 0.0 1.1 0.34 0.0 0.0 0.17 5 C.ar 11.0 0.0 0.0 0.00 0.0 0.5 0.10 6 C.ar 17.6 0.0 6.4 0.34 10.1 0.0 0.25 7 C.ar 18.3 0.0 8.4 0.34 21.9 0.0 0.27 8 C.ar 19.7 0.0 7.9 0.34 19.3 0.0 0.27 9 C.ar 18.8 0.0 4.6 0.00 30.1 0.0 0.23 10 C.ar 14.6 0.0 3.5 0.34 13.9 0.0 0.23 11 C.ar 8.1 0.0 1.8 0.34 0.0 0.0 0.18 12 C.ar 9.2 0.0 2.9 0.30 0.0 0.0 0.18 13 C.ar 15.4 0.0 7.5 0.30 0.0 0.0 0.22 14 N.am 10.4 0.1 0.0 0.00 0.0 1.0 0.06 15 C.3 11.3 0.0 0.0 0.00 0.0 1.0 0.05 16 C.2 14.1 0.0 0.0 0.00 0.0 0.5 0.11 17 O.2 14.4 0.9 0.0 0.00 0.0 0.0 0.21 18 C.2 14.8 0.0 0.0 0.00 0.0 0.5 0.11 19 C.3 19.7 0.0 0.0 0.00 0.0 0.5 0.13 20 C.3 24.8 0.0 2.0 0.00 23.4 1.0 0.15 21 C.ar 28.2 0.0 2.7 0.00 1.6 0.5 0.18 22 C.ar 26.4 0.0 4.2 0.00 10.6 0.0 0.23 23 C.ar 32.9 0.0 2.8 0.00 23.0 0.0 0.27 24 C.ar 30.7 0.0 4.2 0.00 14.8 0.0 0.25 25 C.ar 36.3 0.0 2.9 0.00 17.9 0.0 0.27 26 C.ar 35.4 0.0 3.5 0.00 2.6 0.0 0.25 27 C.cat 36.1 0.0 0.0 0.00 0.0 0.0 0.24 28 O.2 10.7 0.0 0.0 0.00 0.0 0.0 0.14 29 N.am 10.4 0.0 0.0 0.00 0.0 0.5 0.09 30 N.pl3 31.1 1.9 0.0 0.00 0.0 0.0 0.36 31 N.pl3 32.6 1.5 0.0 0.00 0.0 0.0 0.33 32 N.am 13.0 0.0 0.0 0.00 0.0 0.0 0.15 33 C.3 18.8 0.0 0.0 0.00 0.0 0.0 0.17 34 C.3 12.8 0.0 4.7 0.36 0.0 0.0 0.21 35 C.3 12.2 0.0 4.1 0.36 11.5 0.0 0.22 36 C.3 9.3 0.0 2.5 0.36 1.7 0.0 0.19 37 C.3 13.1 0.0 0.0 0.00 0.0 0.0 0.15 38 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 39 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 40 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 41 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 42 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 43 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 44 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 45 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 46 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 47 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 48 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 49 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 50 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 51 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 52 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 53 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 54 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 55 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 56 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 57 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 58 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 59 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 60 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 61 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 62 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 63 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 64 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 65 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 66 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 67 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 68 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 69 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 -------------------------------------------------------------- Total 661.2 4.3 77.8 3.69 202.3 7.0 6.87 -------------------------------------------------------------- Scoring functions used in computation: HPSCORE = 3.448 + (0.004)*VDW + (0.053)*HB + (0.011)*HP + (-0.061)*RT = 6.75 HMSCORE = 3.585 + (0.004)*VDW + (0.094)*HB + (0.394)*HM + (-0.099)*RT = 7.40 HSSCORE = 3.349 + (0.004)*VDW + (0.069)*HB + (0.004)*HS + (-0.092)*RT = 6.46 ### X-Score scoring information ### Created by X-Score on Tue Dec 2 14:28:17 2003 1ppc-ligand.1ppc.001 C27H32N5O4S 522.4 69 -------------------------------------------------------------- ID Type VDW HB HP HM HS RT Score -------------------------------------------------------------- 1 S.o2 11.6 0.0 0.0 0.00 0.0 1.0 0.06 2 O.2 11.3 0.0 0.0 0.00 0.0 0.0 0.14 3 O.2 3.6 0.0 0.0 0.00 0.0 0.0 0.11 4 C.ar 8.2 0.0 2.3 0.34 0.0 0.0 0.18 5 C.ar 12.7 0.0 0.0 0.00 0.0 0.5 0.10 6 C.ar 16.6 0.0 7.3 0.34 12.9 0.0 0.25 7 C.ar 16.6 0.0 9.3 0.34 22.8 0.0 0.27 8 C.ar 22.1 0.0 8.5 0.34 21.6 0.0 0.29 9 C.ar 17.7 0.0 4.8 0.00 32.0 0.0 0.22 10 C.ar 16.0 0.0 3.8 0.34 20.4 0.0 0.24 11 C.ar 9.6 0.0 2.1 0.34 0.0 0.0 0.18 12 C.ar 10.9 0.0 4.0 0.30 0.0 0.0 0.19 13 C.ar 17.6 0.0 8.7 0.30 0.5 0.0 0.24 14 N.am 10.0 0.1 0.0 0.00 0.0 1.0 0.06 15 C.3 10.6 0.0 0.0 0.00 0.0 1.0 0.05 16 C.2 12.9 0.0 0.0 0.00 0.0 0.5 0.10 17 O.2 12.3 0.0 0.0 0.00 0.0 0.0 0.14 18 C.2 15.2 0.0 0.0 0.00 0.0 0.5 0.11 19 C.3 21.2 0.0 0.0 0.00 0.0 0.5 0.14 20 C.3 24.0 0.0 3.4 0.00 22.9 1.0 0.15 21 C.ar 29.1 0.0 3.9 0.00 1.2 0.5 0.18 22 C.ar 33.9 0.0 3.0 0.00 19.0 0.0 0.27 23 C.ar 28.4 0.0 5.0 0.00 16.2 0.0 0.25 24 C.ar 36.6 0.0 2.7 0.00 20.0 0.0 0.28 25 C.ar 32.1 0.0 4.2 0.00 20.2 0.0 0.26 26 C.ar 37.7 0.0 3.4 0.00 2.6 0.0 0.26 27 C.cat 36.3 0.0 0.0 0.00 0.0 0.0 0.24 28 O.2 10.8 0.0 0.0 0.00 0.0 0.0 0.14 29 N.am 11.3 0.0 0.0 0.00 0.0 0.5 0.10 30 N.pl3 30.1 1.0 0.0 0.00 0.0 0.0 0.28 31 N.pl3 22.5 1.6 0.0 0.00 0.0 0.0 0.30 32 N.am 14.3 0.0 0.0 0.00 0.0 0.0 0.15 33 C.3 17.7 0.0 0.0 0.00 0.0 0.0 0.16 34 C.3 18.4 0.0 4.9 0.36 6.7 0.0 0.24 35 C.3 15.4 0.0 3.7 0.36 26.4 0.0 0.25 36 C.3 11.2 0.0 1.3 0.00 3.2 0.0 0.15 37 C.3 11.4 0.0 0.0 0.00 0.0 0.0 0.14 38 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 39 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 40 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 41 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 42 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 43 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 44 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 45 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 46 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 47 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 48 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 49 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 50 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 51 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 52 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 53 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 54 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 55 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 56 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 57 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 58 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 59 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 60 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 61 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 62 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 63 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 64 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 65 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 66 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 67 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 68 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 69 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 -------------------------------------------------------------- Total 677.7 2.7 86.3 3.33 248.7 7.0 6.87 -------------------------------------------------------------- Scoring functions used in computation: HPSCORE = 3.448 + (0.004)*VDW + (0.053)*HB + (0.011)*HP + (-0.061)*RT = 6.83 HMSCORE = 3.585 + (0.004)*VDW + (0.094)*HB + (0.394)*HM + (-0.099)*RT = 7.17 HSSCORE = 3.349 + (0.004)*VDW + (0.069)*HB + (0.004)*HS + (-0.092)*RT = 6.60 ### X-Score scoring information ### Created by X-Score on Tue Dec 2 14:28:17 2003 1ppc-ligand.1ppc.002 C27H32N5O4S 522.4 69 -------------------------------------------------------------- ID Type VDW HB HP HM HS RT Score -------------------------------------------------------------- 1 S.o2 9.2 0.0 0.0 0.00 0.0 1.0 0.05 2 O.2 2.8 0.0 0.0 0.00 0.0 0.0 0.10 3 O.2 5.0 0.0 0.0 0.00 0.0 0.0 0.11 4 C.ar 17.4 0.0 8.6 0.34 6.1 0.0 0.25 5 C.ar 12.6 0.0 0.0 0.00 0.0 0.5 0.10 6 C.ar 9.3 0.0 2.6 0.34 2.1 0.0 0.19 7 C.ar 11.0 0.0 3.3 0.34 3.5 0.0 0.20 8 C.ar 19.7 0.0 7.8 0.34 14.3 0.0 0.26 9 C.ar 27.8 0.0 10.7 0.34 28.2 0.0 0.33 10 C.ar 26.5 0.0 12.4 0.34 31.0 0.0 0.33 11 C.ar 6.3 0.0 11.1 0.34 26.6 0.0 0.24 12 C.ar 21.4 0.0 10.1 0.30 2.3 0.0 0.26 13 C.ar 18.1 0.0 8.0 0.30 1.9 0.0 0.24 14 N.am 11.4 0.0 0.0 0.00 0.0 1.0 0.05 15 C.3 10.0 0.0 0.0 0.00 0.0 1.0 0.05 16 C.2 17.4 0.0 0.0 0.00 0.0 0.5 0.12 17 O.2 17.2 0.0 0.0 0.00 0.0 0.0 0.16 18 C.2 30.2 0.0 0.0 0.00 0.0 0.5 0.17 19 C.3 30.2 0.0 0.0 0.00 0.0 0.5 0.17 20 C.3 23.8 0.0 2.6 0.00 25.9 1.0 0.15 21 C.ar 18.0 0.0 1.1 0.00 0.9 0.5 0.13 22 C.ar 17.5 0.0 1.5 0.00 21.4 0.0 0.20 23 C.ar 19.0 0.0 1.4 0.00 15.7 0.0 0.20 24 C.ar 13.0 0.0 1.3 0.00 11.3 0.0 0.17 25 C.ar 14.5 0.0 0.9 0.00 14.1 0.0 0.17 26 C.ar 10.5 0.0 0.6 0.00 0.5 0.0 0.14 27 C.cat 5.5 0.0 0.0 0.00 0.0 0.0 0.12 28 O.2 16.2 0.0 0.0 0.00 0.0 0.0 0.16 29 N.am 17.5 0.0 0.0 0.00 0.0 0.5 0.12 30 N.pl3 2.1 0.0 0.0 0.00 0.0 0.0 0.10 31 N.pl3 5.6 0.0 0.0 0.00 0.0 0.0 0.12 32 N.am 30.0 0.0 0.0 0.00 0.0 0.0 0.21 33 C.3 30.1 0.0 0.0 0.00 0.0 0.0 0.21 34 C.3 26.7 0.0 4.2 0.00 19.9 0.0 0.24 35 C.3 33.8 0.0 4.0 0.00 37.1 0.0 0.29 36 C.3 38.4 0.0 2.8 0.00 32.6 0.0 0.30 37 C.3 39.9 0.0 0.0 0.00 0.0 0.0 0.25 38 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 39 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 40 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 41 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 42 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 43 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 44 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 45 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 46 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 47 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 48 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 49 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 50 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 51 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 52 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 53 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 54 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 55 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 56 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 57 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 58 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 59 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 60 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 61 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 62 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 63 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 64 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 65 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 66 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 67 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 68 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 69 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 -------------------------------------------------------------- Total 665.6 0.0 95.1 2.95 295.5 7.0 6.67 -------------------------------------------------------------- Scoring functions used in computation: HPSCORE = 3.448 + (0.004)*VDW + (0.053)*HB + (0.011)*HP + (-0.061)*RT = 6.73 HMSCORE = 3.585 + (0.004)*VDW + (0.094)*HB + (0.394)*HM + (-0.099)*RT = 6.72 HSSCORE = 3.349 + (0.004)*VDW + (0.069)*HB + (0.004)*HS + (-0.092)*RT = 6.55 ### X-Score scoring information ### Created by X-Score on Tue Dec 2 14:28:17 2003 1ppc-ligand.1ppc.017 C27H32N5O4S 522.4 69 -------------------------------------------------------------- ID Type VDW HB HP HM HS RT Score -------------------------------------------------------------- 1 S.o2 14.3 0.0 0.0 0.00 0.0 1.0 0.07 2 O.2 8.4 0.0 0.0 0.00 0.0 0.0 0.13 3 O.2 14.5 0.0 0.0 0.00 0.0 0.0 0.15 4 C.ar 6.4 0.0 1.3 0.34 0.7 0.0 0.17 5 C.ar 12.3 0.0 0.0 0.00 0.0 0.5 0.10 6 C.ar 15.8 0.0 5.4 0.34 15.0 0.0 0.24 7 C.ar 17.3 0.0 7.1 0.34 25.9 0.0 0.27 8 C.ar 11.1 0.0 4.9 0.34 23.0 0.0 0.23 9 C.ar 6.0 0.0 1.9 0.34 1.9 0.0 0.17 10 C.ar 2.8 0.0 0.3 0.34 0.0 0.0 0.15 11 C.ar 2.6 0.0 0.5 0.34 0.0 0.0 0.15 12 C.ar 6.1 0.0 2.0 0.30 0.9 0.0 0.17 13 C.ar 11.7 0.0 4.4 0.30 1.4 0.0 0.20 14 N.am 9.4 0.0 0.0 0.00 0.0 1.0 0.05 15 C.3 14.8 0.0 0.0 0.00 0.0 1.0 0.07 16 C.2 12.2 0.0 0.0 0.00 0.0 0.5 0.10 17 O.2 5.8 0.0 0.0 0.00 0.0 0.0 0.12 18 C.2 16.4 0.0 0.0 0.00 0.0 0.5 0.12 19 C.3 22.3 0.0 0.0 0.00 0.0 0.5 0.14 20 C.3 26.6 0.0 3.2 0.00 24.9 1.0 0.16 21 C.ar 32.9 0.0 3.6 0.00 1.6 0.5 0.20 22 C.ar 30.3 0.0 2.6 0.00 3.1 0.0 0.23 23 C.ar 32.9 0.0 4.7 0.00 25.6 0.0 0.28 24 C.ar 31.6 0.0 2.6 0.00 14.8 0.0 0.25 25 C.ar 28.6 0.0 4.7 0.00 18.1 0.0 0.25 26 C.ar 37.8 0.0 3.2 0.00 2.3 0.0 0.26 27 C.cat 36.2 0.0 0.0 0.00 0.0 0.0 0.24 28 O.2 13.9 0.0 0.0 0.00 0.0 0.0 0.15 29 N.am 16.0 0.1 0.0 0.00 0.0 0.5 0.12 30 N.pl3 31.5 0.9 0.0 0.00 0.0 0.0 0.28 31 N.pl3 23.3 2.0 0.0 0.00 0.0 0.0 0.33 32 N.am 11.2 0.0 0.0 0.00 0.0 0.0 0.14 33 C.3 16.5 0.0 0.0 0.00 0.0 0.0 0.16 34 C.3 11.1 0.0 1.9 0.36 17.4 0.0 0.22 35 C.3 7.7 0.0 0.1 0.36 9.7 0.0 0.18 36 C.3 7.2 0.0 0.3 0.36 0.2 0.0 0.17 37 C.3 13.4 0.0 0.0 0.00 0.0 0.0 0.15 38 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 39 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 40 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 41 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 42 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 43 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 44 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 45 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 46 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 47 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 48 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 49 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 50 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 51 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 52 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 53 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 54 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 55 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 56 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 57 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 58 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 59 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 60 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 61 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 62 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 63 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 64 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 65 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 66 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 67 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 68 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 69 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 -------------------------------------------------------------- Total 619.1 2.9 54.9 4.03 186.7 7.0 6.54 -------------------------------------------------------------- Scoring functions used in computation: HPSCORE = 3.448 + (0.004)*VDW + (0.053)*HB + (0.011)*HP + (-0.061)*RT = 6.26 HMSCORE = 3.585 + (0.004)*VDW + (0.094)*HB + (0.394)*HM + (-0.099)*RT = 7.23 HSSCORE = 3.349 + (0.004)*VDW + (0.069)*HB + (0.004)*HS + (-0.092)*RT = 6.13 ### X-Score scoring information ### Created by X-Score on Tue Dec 2 14:28:17 2003 1ppc-ligand.1ppc.026 C27H32N5O4S 522.4 69 -------------------------------------------------------------- ID Type VDW HB HP HM HS RT Score -------------------------------------------------------------- 1 S.o2 15.9 0.0 0.0 0.00 0.0 1.0 0.07 2 O.2 8.4 0.0 0.0 0.00 0.0 0.0 0.13 3 O.2 9.6 0.0 0.0 0.00 0.0 0.0 0.13 4 C.ar 12.7 0.0 1.1 0.00 0.5 0.0 0.15 5 C.ar 16.7 0.0 0.0 0.00 0.0 0.5 0.12 6 C.ar 19.7 0.0 2.7 0.00 17.2 0.0 0.21 7 C.ar 19.5 0.0 5.5 0.00 23.7 0.0 0.22 8 C.ar 22.1 0.0 8.3 0.34 26.1 0.0 0.29 9 C.ar 19.0 0.0 6.4 0.34 21.9 0.0 0.27 10 C.ar 13.2 0.0 2.0 0.00 7.5 0.0 0.16 11 C.ar 11.9 0.0 1.3 0.00 6.1 0.0 0.15 12 C.ar 15.3 0.0 2.3 0.00 1.2 0.0 0.16 13 C.ar 21.6 0.0 5.8 0.00 1.6 0.0 0.20 14 N.am 8.7 0.0 0.0 0.00 0.0 1.0 0.04 15 C.3 16.6 0.0 0.0 0.00 0.0 1.0 0.08 16 C.2 15.8 0.0 0.0 0.00 0.0 0.5 0.11 17 O.2 16.3 0.0 0.0 0.00 0.0 0.0 0.16 18 C.2 14.6 0.0 0.0 0.00 0.0 0.5 0.11 19 C.3 16.5 0.0 0.0 0.00 0.0 0.5 0.12 20 C.3 11.7 0.0 2.9 0.00 0.2 1.0 0.07 21 C.ar 13.7 0.0 5.7 0.30 0.0 0.5 0.17 22 C.ar 12.8 0.0 5.7 0.34 0.7 0.0 0.21 23 C.ar 18.0 0.0 7.6 0.34 11.5 0.0 0.25 24 C.ar 9.7 0.0 6.9 0.34 12.5 0.0 0.22 25 C.ar 18.7 0.0 9.7 0.34 15.5 0.0 0.27 26 C.ar 19.3 0.0 9.8 0.30 1.4 0.0 0.25 27 C.cat 24.1 0.0 0.0 0.00 0.0 0.0 0.19 28 O.2 9.6 0.0 0.0 0.00 0.0 0.0 0.13 29 N.am 10.4 0.0 0.0 0.00 0.0 0.5 0.09 30 N.pl3 26.9 0.7 0.0 0.00 0.0 0.0 0.25 31 N.pl3 16.6 0.0 0.0 0.00 0.0 0.0 0.16 32 N.am 17.5 0.0 0.0 0.00 0.0 0.0 0.16 33 C.3 19.6 0.0 0.0 0.00 0.0 0.0 0.17 34 C.3 28.7 0.0 3.0 0.00 8.5 0.0 0.23 35 C.3 26.2 0.0 5.5 0.00 34.1 0.0 0.26 36 C.3 24.7 0.0 5.7 0.00 27.4 0.0 0.25 37 C.3 22.4 0.0 0.0 0.00 0.0 0.0 0.18 38 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 39 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 40 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 41 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 42 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 43 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 44 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 45 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 46 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 47 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 48 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 49 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 50 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 51 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 52 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 53 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 54 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 55 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 56 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 57 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 58 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 59 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 60 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 61 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 62 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 63 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 64 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 65 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 66 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 67 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 68 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 69 H 0.0 0.0 0.0 0.00 0.0 0.0 0.00 -------------------------------------------------------------- Total 624.2 0.7 97.8 2.61 217.6 7.0 6.41 -------------------------------------------------------------- Scoring functions used in computation: HPSCORE = 3.448 + (0.004)*VDW + (0.053)*HB + (0.011)*HP + (-0.061)*RT = 6.63 HMSCORE = 3.585 + (0.004)*VDW + (0.094)*HB + (0.394)*HM + (-0.099)*RT = 6.49 HSSCORE = 3.349 + (0.004)*VDW + (0.069)*HB + (0.004)*HS + (-0.092)*RT = 6.12