Supplementary Material. Conformation families of protein fragments in multidimensional torsion angle space Frantisek Pavelcik Department of Chemical Drugs, Faculty of Pharmacy, University of Veterinary and Pharmaceutical Sciences in Brno, 612 42 Brno, Czech Republic and Department of Inorganic Chemistry, Faculty of Natural Sciences, Comenius University in Bratislava, 842 15 Bratislava, Slovak Republic and Pamela Pavelcikova Institute of Molecular Biology, Slovak Academy of Sciences, 84 551 Bratislava, Slovak Republic. Table 1. Protein codes used for analysis. 1471 structures. __________________________________________________________________________ 1A0M 1A4I 1A6M 1A7S 1AAP 1ABA 1AGI 1AHO 1AIE 1AKG 1AL4 1ALX 1ALZ 1AMT 1ARB 1ATG 1AV2 1AWD 1B0B 1B0U 1B0Y 1B67 1B6G 1B8O 1B9O 1BEN 1BGF 1BIO 1BKR 1BN7 1BQC 1BQK 1BRF 1BRT 1BSM 1BTE 1BX4 1BX7 1BXO 1BYI 1C0P 1C1D 1C1K 1C1L 1C4O 1C52 1C5E 1C75 1C7K 1C9O 1CC8 1CCR 1CEX 1CKA 1CRU 1CS1 1CSE 1CTJ 1CXQ 1CY5 1CYO 1CZP 1CZQ 1D4O 1D4T 1D5T 1D7P 1DBF 1DCI 1DCS 1DG6 1DGF 1DI6 1DJ0 1DJT 1DLF 1DQZ 1DS1 1DY5 1DYQ 1DZK 1E19 1E29 1E4M 1E58 1E5K 1E6U 1E7L 1E85 1E87 1E9G 1EA7 1EAJ 1EAQ 1EAX 1EAZ 1EB6 1ECA 1EDM 1EEQ 1EJ0 1EJG 1EK0 1EK6 1EKQ 1ELK 1EN2 1EP0 1ES5 1ES9 1ET1 1EU1 1EUW 1EW0 1EW4 1EXR 1EZG 1F0I 1F1E 1F1G 1F1U 1F46 1F4P 1F7D 1F7L 1F86 1F8E 1F94 1F9V 1F9Y 1F9Z 1FCY 1FD3 1FF4 1FG7 1FGY 1FJ2 1FK5 1FL0 1FLM 1FM0 1FO8 1FP2 1FR3 1FSG 1FUS 1FX2 1FYE 1G1T 1G2B 1G2Q 1G2R 1G2Y 1G3P 1G4I 1G57 1G5A 1G61 1G66 1G6S 1G6U 1G6X 1G7A 1G7B 1G8A 1G9O 1GA6 1GBS 1GCI 1GD0 1GGZ 1GJ7 1GK7 1GK8 1GK9 1GKM 1GKP 1GMU 1GMX 1GNL 1GNT 1GOI 1GP0 1GPI 1GPP 1GQV 1GS5 1GU2 1GUT 1GV9 1GVD 1GVE 1GVF 1GVK 1GVZ 1GWE 1GWM 1GWU 1GXM 1GXU 1GYO 1GYX 1GZ2 1GZ8 1H05 1H12 1H1N 1H32 1H41 1H4A 1H4G 1H4X 1H5Q 1H97 1H9H 1HBN 1HD2 1HDH 1HDO 1HEU 1HFC 1HG7 1HJ8 1HJ9 1HLQ 1HMT 1HN4 1HNJ 1HPG 1HQJ 1HT6 1HW1 1HX0 1HXH 1HY7 1HYO 1HZ4 1HZT 1I0R 1I0V 1I12 1I1J 1I1N 1I1W 1I24 1I27 1I2T 1I4F 1I4U 1I52 1I5G 1I71 1I76 1I88 1I8O 1IC6 1IDP 1IE9 1IFC 1IFR 1IG5 1IJY 1IKP 1INL 1IO0 1IO7 1IOM 1IQ6 1IQQ 1IQZ 1IRD 1IRO 1IRQ 1IS3 1ISP 1ISU 1ITX 1IUA 1IX9 1IXH 1IYB 1J05 1J0P 1J2R 1J3W 1J77 1J8U 1J96 1J97 1J98 1J9B 1JA9 1JBE 1JBO 1JCD 1JCL 1JD0 1JEK 1JET 1JF8 1JFB 1JG1 1JHG 1JI7 1JIG 1JKS 1JL0 1JL1 1JLT 1JM1 1JND 1JNI 1JO0 1JO8 1JOH 1JR8 1JU2 1JUB 1JX6 1JY2 1JYK 1K0M 1K20 1K38 1K3I 1K3Y 1K4I 1K55 1K5C 1K5N 1K7C 1K7J 1K7K 1K8U 1KA1 1KB0 1KDG 1KGC 1KGD 1KGS 1KJL 1KJQ 1KJV 1KKO 1KLL 1KMT 1KMV 1KNG 1KNM 1KOE 1KPF 1KQ3 1KQ6 1KQP 1KQR 1KQW 1KR4 1KR7 1KRH 1KS8 1KT6 1KTH 1KUG 1KV0 1KV7 1KW3 1KWF 1KY3 1KYC 1KYF 1L3K 1L6R 1L7A 1L7L 1L8N 1L9L 1LB3 1LC0 1LC5 1LF7 1LK2 1LLF 1LM4 1LMI 1LN4 1LNI 1LO7 1LQ9 1LQT 1LR7 1LRI 1LS1 1LS9 1LTZ 1LU0 1LU4 1LUC 1LUG 1LV7 1LWB 1LYQ 1LYV 1LZJ 1LZL 1M0K 1M15 1M1F 1M1N 1M1Q 1M22 1M24 1M2D 1M2K 1M2X 1M40 1M4I 1M4L 1M55 1M5A 1M6J 1M6K 1M70 1M7G 1M9Z 1MB3 1MC2 1ME3 1MEX 1MF7 1MFM 1MH1 1MJ4 1MJ5 1MJN 1MJU 1MKK 1MLA 1MN8 1MQI 1MQK 1MQO 1MSO 1MTP 1MUN 1MUW 1MWQ 1MXR 1MY7 1MZY 1N0Q 1N13 1N1X 1N28 1N3L 1N40 1N45 1N4W 1N55 1N62 1N7E 1N7O 1N7S 1N82 1N8V 1N9B 1NCW 1NEY 1NF9 1NG6 1NKD 1NKG 1NKI 1NKO 1NLQ 1NLS 1NN5 1NNF 1NNX 1NOA 1NOF 1NPI 1NQ7 1NQJ 1NTV 1NUY 1NWA 1NWW 1NWZ 1NXM 1NYC 1NYK 1NYT 1NZ0 1NZI 1NZJ 1O04 1O06 1O08 1O2D 1O4R 1O4Y 1O5X 1O6V 1O7I 1O7J 1O7N 1O7Q 1O82 1O8B 1O8X 1O98 1O9G 1O9I 1O9R 1OA2 1OA4 1OAA 1OAI 1OAL 1OAQ 1OB4 1OB6 1OB7 1OBO 1OC2 1OC7 1OCY 1OD3 1OD6 1ODM 1ODZ 1OE1 1OEW 1OF8 1OFW 1OFZ 1OGA 1OH0 1OH4 1OI0 1OI6 1OI7 1OJJ 1OJR 1OK0 1OKI 1OLR 1OMR 1OOH 1OOT 1OPD 1OQV 1ORR 1OS6 1OUW 1OX0 1OXX 1OYG 1P1M 1P3C 1P4C 1P4O 1P5F 1P6O 1P9G 1P9I 1PA2 1PA7 1PB7 1PBJ 1PEF 1PEN 1PFB 1PID 1PIN 1PJX 1PKH 1PKO 1PL4 1PLC 1PM1 1PMH 1PMY 1POA 1PP0 1PQ7 1PQH 1PSR 1PVM 1PWA 1PWB 1PZ4 1PZ7 1Q0E 1Q0R 1Q1A 1Q1F 1Q35 1Q5M 1Q5Y 1Q6O 1Q6Z 1Q7L 1Q92 1Q9B 1Q9R 1QAU 1QB7 1QBZ 1QCZ 1QDD 1QE3 1QFM 1QFT 1QGQ 1QGV 1QH4 1QH5 1QJ4 1QKS 1QL0 1QL3 1QLW 1QNR 1QOP 1QOW 1QQF 1QRE 1QS1 1QTN 1QTO 1QTW 1QU9 1QV1 1QW2 1QW9 1QWO 1QWY 1QX2 1QXY 1R0M 1R0R 1R26 1R29 1R2Q 1R2R 1R5L 1R5Y 1R6D 1R6J 1R6X 1R7J 1R85 1R8S 1RA0 1RB9 1RCQ 1RDQ 1RE9 1RFK 1RG8 1RGZ 1RH9 1RHS 1RIE 1RJC 1RJU 1RK6 1RKQ 1RKU 1RL0 1ROC 1RQW 1RRO 1RTQ 1RTT 1RUT 1RW1 1RWH 1RWY 1RYA 1RYO 1RYQ 1S0P 1S1F 1S1P 1S2O 1S8N 1S9U 1SAU 1SBY 1SEG 1SEN 1SFS 1SG0 1SG4 1SGP 1SH8 1SHU 1SI6 1SIX 1SJ1 1SJW 1SJY 1SMO 1SN4 1SN9 1SNA 1SNE 1SNR 1SO7 1SQ2 1SQE 1SQS 1SR7 1SU8 1SVF 1SVS 1SX7 1SXV 1SZH 1T1G 1T2D 1T2J 1T3Y 1T5B 1T61 1T6F 1T6U 1T7H 1T7R 1T8K 1T8Z 1TBF 1TC1 1TD4 1TG0 1TGR 1THF 1THM 1TJY 1TKE 1TKJ 1TO2 1TP6 1TQG 1TT8 1TU7 1TU9 1TUA 1TUK 1TVN 1TZP 1TZV 1U06 1U07 1U0K 1U2H 1U3W 1U4G 1U7G 1U7I 1U8T 1U8Z 1U9C 1UAI 1UAS 1UAY 1UB3 1UCD 1UCR 1UCS 1UFY 1UG6 1UHA 1UI0 1UJP 1UKF 1UKU 1ULR 1UNQ 1UOW 1UOY 1UOZ 1UP9 1UPQ 1UQ5 1UR1 1URR 1URS 1US0 1US5 1USC 1USE 1USM 1UTG 1UTI 1UUQ 1UUY 1UV4 1UWC 1UWK 1UWW 1UXZ 1UYL 1UZ3 1UZK 1UZM 1UZV 1V05 1V0L 1V2X 1V30 1V37 1V3W 1V4P 1V5D 1V5I 1V5V 1V6P 1V6S 1V70 1V7R 1V8H 1V9Y 1VB0 1VBW 1VC3 1VD6 1VDW 1VE1 1VE4 1VEF 1VF8 1VFY 1VH5 1VHU 1VIM 1VJU 1VK1 1VKK 1VL7 1VLB 1VLY 1VM9 1VMF 1VMG 1VMH 1VP8 1VQS 1VR7 1VRZ 1VYI 1VYK 1VYO 1VYR 1VZI 1VZM 1W0N 1W1H 1W23 1W2I 1W2L 1W32 1W5Q 1W5R 1W5U 1W66 1W6S 1W70 1W7C 1WB4 1WBE 1WBI 1WC2 1WCG 1WCK 1WCU 1WCW 1WDD 1WDP 1WFB 1WHI 1WKQ 1WKR 1WL8 1WLU 1WLY 1WM3 1WMA 1WMD 1WMH 1WMS 1WN2 1WPA 1WPN 1WQW 1WRI 1WRM 1WRV 1WU4 1WUI 1WVF 1WVH 1WVQ 1WXC 1WY3 1WYX 1WZD 1X1K 1X1R 1X1Z 1X2I 1X3O 1X3S 1X46 1X54 1X6I 1X6Z 1X82 1X8Q 1X91 1X99 1X9D 1X9I 1XBI 1XD3 1XDN 1XEO 1XFP 1XG0 1XGK 1XJU 1XLQ 1XMK 1XMT 1XOD 1XPH 1XQO 1XRK 1XSO 1XSZ 1XT5 1XUB 1XYZ 1Y0M 1Y0P 1Y2K 1Y2T 1Y37 1Y43 1Y55 1Y5H 1Y6X 1Y8A 1Y93 1Y9L 1Y9U 1Y9Z 1YBI 1YBK 1YC5 1YCC 1YD0 1YE8 1YFQ 1YG9 1YGE 1YII 1YJ1 1YK4 1YKU 1YLJ 1YMT 1YN3 1YN9 1YNP 1YPH 1YPQ 1YQS 1YS1 1YUZ 1YYD 1YZM 1Z0J 1Z0N 1Z0W 1Z1S 1Z21 1Z2N 1Z2U 1Z3E 1Z3X 1Z41 1Z5R 1Z67 1Z6M 1Z6N 1Z70 1Z72 1Z9N 1ZBF 1ZCE 1ZD8 1ZDY 1ZEH 1ZEQ 1ZGK 1ZGO 1ZHV 1ZHX 1ZI8 1ZIR 1ZK4 1ZK5 1ZKK 1ZL0 1ZLB 1ZLM 1ZMA 1ZMI 1ZNI 1ZUA 1ZUU 1ZUY 1ZV9 1ZVA 1ZVH 1ZZK 256B 2A13 2A26 2A28 2A2A 2A2R 2A35 2A3M 2A3N 2A50 2A6Z 2A8Y 2AB0 2ABS 2ACF 2AD6 2AEB 2AGK 2AGY 2AHN 2AIB 2AJU 2AKF 2AKZ 2AL1 2AML 2ANX 2ANY 2AQM 2AQP 2ARC 2ASC 2AU7 2AWK 2AXI 2AXW 2B02 2B06 2B0A 2B1F 2B3H 2B3N 2B4Z 2B5H 2B69 2B6D 2B82 2B97 2BAY 2BBR 2BCG 2BCM 2BF6 2BF9 2BFD 2BHU 2BJD 2BJI 2BJK 2BK9 2BKL 2BKM 2BKX 2BLN 2BMO 2BMW 2BN1 2BN3 2BNI 2BNU 2BOG 2BOQ 2BPD 2BRF 2BRJ 2BRY 2BSY 2BT6 2BT9 2BU3 2BV4 2BVR 2BW4 2BWF 2BWK 2BWQ 2BWR 2BZV 2C07 2C0C 2C0R 2C1I 2C1V 2C2U 2C3N 2C3V 2C4B 2C4J 2C5A 2C60 2C61 2C71 2C78 2C8R 2C9J 2CAL 2CAR 2CB8 2CBZ 2CC6 2CCV 2CCW 2CDC 2CE0 2CE2 2CF7 2CFE 2CHH 2CI1 2CI9 2CIA 2CIH 2CIO 2CIT 2CIW 2CJL 2CJT 2CKK 2CL2 2CM2 2CM5 2CNQ 2COH 2COV 2CS7 2CVD 2CVI 2CWS 2CXN 2CYG 2CYJ 2CZ1 2CZ2 2CZ8 2CZ9 2CZQ 2CZS 2D1S 2D5M 2D5W 2D5X 2D8D 2DCF 2DCY 2DDR 2DF6 2DF8 2DFB 2DKO 2DLB 2DPL 2DQ6 2DSK 2DSX 2END 2ENG 2ERB 2ERF 2ERL 2ERW 2ETX 2EUT 2EW0 2EWH 2F01 2F22 2F3Y 2F46 2F5T 2F5V 2F62 2F69 2F8A 2F91 2F9S 2FAO 2FB6 2FBA 2FCJ 2FCL 2FCO 2FCW 2FDN 2FE5 2FFY 2FG1 2FGO 2FGQ 2FHZ 2FI1 2FJ8 2FKK 2FLH 2FLU 2FMA 2FN9 2FNU 2FOM 2FQ3 2FR2 2FR5 2FRF 2FRG 2FS6 2FSQ 2FST 2FT6 2FTR 2FUF 2FUL 2FUP 2FVV 2FVY 2FWH 2FXU 2FYF 2FYQ 2G1U 2G29 2G2C 2G3R 2G58 2G6F 2G7O 2G7S 2G84 2G8C 2G8O 2G8S 2GB4 2GBA 2GCU 2GDG 2GEC 2GF3 2GGC 2GHC 2GKE 2GKP 2GLZ 2GOU 2GQ1 2GQT 2GRR 2GS5 2GS8 2GSO 2GU9 2GUD 2GUV 2GWM 2GXQ 2GYQ 2GZ4 2GZQ 2GZS 2GZV 2H14 2H1V 2H2T 2H3L 2H5C 2H5O 2H6F 2H7J 2H7Z 2H8F 2H8G 2H8Z 2HAL 2HBG 2HBW 2HC1 2HD9 2HDO 2HE2 2HE4 2HEJ 2HEW 2HHG 2HHJ 2HIY 2HJ2 2HLR 2HNX 2HOX 2HP0 2HQ2 2HQK 2HQX 2HS1 2HSA 2HSJ 2HX5 2HXM 2HY6 2HYV 2HZC 2I1U 2I3D 2I3F 2I49 2I4A 2I51 2I53 2I5U 2I61 2I6C 2IA7 2IAC 2IAY 2IBA 2IBD 2IBN 2IC2 2ICC 2IFQ 2IGD 2IIM 2IJ2 2IMJ 2IMS 2INW 2IPZ 2IUW 2IVY 2IW1 2IWN 2IWR 2IWX 2IXM 2IYV 2IZQ 2IZR 2IZX 2J05 2J12 2J1A 2J1V 2J23 2J27 2J2J 2J5G 2J6L 2J73 2J8K 2J8M 2J9C 2J9W 2JAE 2JBA 2JC9 2JCQ 2JDA 2JEK 2LIS 2MCM 2MHR 2NLR 2NLS 2NLV 2NN5 2NQW 2NR7 2NRR 2NSZ 2NUH 2NVG 2NWD 2NXB 2NYB 2NZL 2O1Q 2O23 2O2X 2O37 2O3S 2O6P 2O6S 2O6Y 2O8L 2OA2 2OB3 2OBW 2OC3 2OCS 2ODK 2OHW 2OKT 2OLM 2PLT 2PTH 2PVB 2SGA 2SN3 2SNS 2TNF 2TPS 3CHB 3EBX 3EUG 3EZM 3INS 3LZT 3SDH 3SEB 3SIL 3VUB 4CPV 4GCR 4INS 5CYT 6RLX 6RXN 7A3H 7FD1 8ABP __________________________________________________________________________ Table 2. Conformation map for tetrapeptidic (6-D, AlphaQ) fragment. The number of experimental torsion angles is 451218. Grid NG=16. Search probe R1=30 deg. Verification radius R2=86.6 deg. Noise-level: 5. Deletion limit: 40 deg. N is the number of experimental in each family. P is the percentage. C is the cumulative percentage. Phi and psi are averaged main-chain torsion angles for each family in degrees. ______________________________________________________________ No. N P C phi1 psi1 phi2 psi2 phi3 psi3 ______________________________________________________________ 1 133602 29.61 29.61 -64. -39. -65. -39. -68. -36. 2 45415 10.06 39.67 -118. 139. -116. 136. -114. 135. 3 18182 4.03 43.70 -85. 143. -81. 142. -79. 141. 4 15009 3.33 47.03 -86. 142. -61. -32. -71. -25. 5 12304 2.73 49.76 -96. 140. -81. 143. -70. -29. 6 10154 2.25 52.01 -68. -21. -93. -5. -83. 140. 7 8157 1.81 53.82 -67. -29. -79. -19. -121. 47. 8 8048 1.78 55.60 -68. -30. -92. -2. 75. 22. 9 7785 1.73 57.32 -94. -4. -85. 143. -82. 140. 10 6982 1.55 58.87 -94. -22. -143. 151. -121. 138. 11 6654 1.47 60.35 -84. 134. -91. -26. -148. 151. 12 6566 1.46 61.80 -92. 104. -140. 155. -76. 142. 13 6436 1.43 63.23 -93. -3. 77. 21. -91. 143. 14 6024 1.34 64.56 78. 13. -93. 145. -88. 137. 15 5630 1.25 65.81 -94. -5. -78. 137. -75. -25. 16 4148 0.92 66.73 -80. 141. -90. 95. -138. 157. 17 3814 0.85 67.57 -80. -21. -121. 59. -66. -27. 18 3477 0.77 68.35 -94. 39. -97. -46. -64. -36. 19 3003 0.67 69.01 -140. 153. -135. 147. -157. -168. 20 2915 0.65 69.66 -140. 153. -142. -177. -67. 143. 21 2911 0.65 70.30 -92. -8. -111. -50. -109. -9. 22 2856 0.63 70.94 -89. -20. -143. 159. -75. -24. 23 2755 0.61 71.55 -88. 144. -60. 137. 81. 3. 24 2683 0.59 72.14 -71. 140. -160. 170. -127. 177. 25 2683 0.59 72.73 -78. 134. -97. -4. -80. 137. 26 2653 0.59 73.32 -58. 134. 84. -2. -87. 147. 27 2620 0.58 73.90 -165. 174. -164. 169. -143. 152. 28 2540 0.56 74.47 -119. 169. -84. -1. -92. -7. 29 2445 0.54 75.01 -79. -20. -112. -27. -143. 140. 30 2403 0.53 75.54 -173. 175. -71. 141. -115. 105. 31 2135 0.47 76.01 -91. 176. -93. 174. -141. 128. 32 2128 0.47 76.49 -97. 103. -134. 150. -71. -26. 33 2031 0.45 76.94 -113. 134. -122. 137. 57. 40. 34 2018 0.45 77.38 -122. 118. -85. 144. 178. 178. 35 1965 0.44 77.82 -147. 152. -80. 151. -97. -40. 36 1906 0.42 78.24 -178. 149. -70. 153. -145. 163. 37 1863 0.41 78.65 -141. 154. -92. -8. -91. 138. 38 1783 0.40 79.05 -137. 169. -67. -30. -118. 7. 39 1782 0.39 79.44 -136. 99. -115. -12. -68. -35. 40 1781 0.39 79.84 -86. 166. -94. 93. -113. 18. 41 1760 0.39 80.23 -165. 161. -71. 133. -79. -18. 42 1687 0.37 80.60 -83. -23. -128. 81. -71. 144. 43 1623 0.36 80.96 -83. 138. -132. 60. -68. -35. 44 1561 0.35 81.31 -106. 148. -86. 169. -97. 52. 45 1540 0.34 81.65 -103. -36. -71. 144. -147. 160. 46 1508 0.33 81.98 81. 14. -75. 140. -89. -21. 47 1483 0.33 82.31 -76. 145. -74. 145. -179. 175. 48 1460 0.32 82.64 -73. -29. -94. -10. 91. -173. 49 1454 0.32 82.96 54. 39. 76. 9. -106. 142. 50 1386 0.31 83.27 -89. -5. 70. 26. -87. -16. 51 1320 0.29 83.56 -111. 142. 170. -166. -111. 141. 52 1284 0.28 83.84 -99. -1. -61. 132. 77. 8. 53 1249 0.28 84.12 179. -175. -162. 166. -102. 125. 54 1230 0.27 84.39 -90. -11. 171. 152. -62. 148. 55 1227 0.27 84.66 -136. 134. -141. 174. -75. -33. 56 1203 0.27 84.93 -134. 127. 53. 40. 77. 5. 57 1139 0.25 85.18 66. 32. -141. 164. -95. 106. 58 1121 0.25 85.43 -129. 157. 177. 126. -76. 151. 59 1120 0.25 85.68 -93. 120. -117. -165. -155. 161. 60 1119 0.25 85.93 70. 23. -64. -33. -72. -26. 61 1094 0.24 86.17 -61. 134. 78. 6. -83. -28. 62 1043 0.23 86.40 -89. 149. -147. -161. -63. -29. 63 1016 0.23 86.63 -100. 147. 59. 41. -83. 143. 64 995 0.22 86.85 -148. 163. -132. 148. -103. 10. 65 983 0.22 87.06 -151. -4. -96. 153. -89. 153. 66 903 0.20 87.26 -89. 104. -134. 133. -176. -173. 67 870 0.19 87.46 65. 33. -95. 115. -135. 150. 68 844 0.19 87.64 -82. -22. -119. 97. -95. 59. 69 813 0.18 87.82 60. -138. -69. -18. -75. -20. 70 796 0.18 88.00 -86. 168. -101. -4. -101. 68. 71 781 0.17 88.17 -136. 157. -147. 161. -92. -154. 72 784 0.17 88.35 60. 70. -88. 150. -115. 159. 73 743 0.16 88.51 72. 20. -91. -20. -140. 152. 74 731 0.16 88.67 -86. 126. -101. -37. -117. -31. 75 733 0.16 88.84 -86. -8. -95. 73. -140. 152. 76 690 0.15 88.99 87. -8. -124. 155. -139. 157. 77 688 0.15 89.14 -161. -178. -120. 151. -62. -34. 78 673 0.15 89.29 154. -148. -113. 134. -106. 129. 79 666 0.15 89.44 112. -28. -75. 155. -133. 146. 80 655 0.15 89.58 59. -127. -94. 7. -93. 136. 81 654 0.14 89.73 -124. 80. -85. 39. -83. 134. 82 632 0.14 89.87 -133. 145. -68. -36. 176. 171. 83 616 0.14 90.01 -97. -5. 95. -169. -76. 141. 84 605 0.13 90.14 -118. 8. 89. -1. -138. 160. 85 603 0.13 90.27 -113. 146. 74. 21. -135. 160. 86 601 0.13 90.41 102. 163. -62. -34. -69. -29. 87 583 0.13 90.54 -147. 174. -127. 70. -67. -23. 88 582 0.13 90.67 -133. -167. -131. 50. -81. 153. 89 569 0.13 90.79 -134. 143. -160. -176. 178. 174. 90 568 0.13 90.92 -115. 121. -94. -78. -65. -33. 91 565 0.13 91.04 87. 4. -84. 160. -157. 167. 92 564 0.12 91.17 -110. 138. -127. 117. 62. -131. 93 559 0.12 91.29 105. -173. -80. 138. -124. 143. 94 548 0.12 91.41 101. -175. -79. 143. -68. 144. 95 530 0.12 91.53 -116. 17. -132. 156. -178. 177. 96 530 0.12 91.65 75. 14. -78. -36. -97. 125. 97 520 0.12 91.76 -128. 110. 59. -127. -95. 6. 98 517 0.11 91.88 69. 26. -110. 4. -78. 141. 99 502 0.11 91.99 -103. 8. 59. 35. 73. 17. 100 493 0.11 92.10 -146. -158. -72. -30. -132. 161. 101 494 0.11 92.21 63. 35. -111. 107. -71. -27. 102 491 0.11 92.32 -103. -42. -95. -29. -121. 153. 103 485 0.11 92.42 -129. 46. -76. -23. -137. 154. 104 484 0.11 92.53 -89. -15. 57. -136. -78. -8. 105 474 0.11 92.64 -95. -14. 96. 165. -71. -25. 106 471 0.10 92.74 68. 27. -122. 164. -89. -8. 107 469 0.10 92.84 -93. -14. -178. -176. -178. 174. 108 469 0.10 92.95 -125. 34. -80. -48. -104. 147. 109 454 0.10 93.05 -93. -39. -140. 8. -62. 139. 110 449 0.10 93.15 98. -162. -137. 155. -120. 146. 111 446 0.10 93.25 -129. 160. 63. -140. -66. -24. 112 441 0.10 93.34 -80. 141. -139. 149. -124. -57. 113 442 0.10 93.44 -110. 153. 59. 41. -93. -2. 114 429 0.10 93.54 -93. -3. 55. 47. -137. 14. 115 428 0.09 93.63 71. 25. -111. 27. -67. -33. 116 418 0.09 93.73 -69. 141. -118. -168. -98. 61. 117 409 0.09 93.82 -63. 141. 64. 23. 65. 26. 118 404 0.09 93.91 -82. -21. -120. -104. -75. -25. 119 391 0.09 93.99 -85. 145. -136. 158. 101. -171. 120 384 0.09 94.08 -101. -150. -82. -18. -119. 135. 121 378 0.08 94.16 -119. -166. -89. 93. -149. 163. 122 368 0.08 94.24 178. 169. -58. 133. 83. 2. 123 360 0.08 94.32 -94. 111. -108. -73. -133. 115. 124 357 0.08 94.40 -111. -163. -154. 156. -67. -24. 125 349 0.08 94.48 -87. 139. -102. -96. -80. 139. 126 343 0.08 94.55 -110. 44. -112. 8. 68. 22. 127 337 0.07 94.63 -106. -31. -123. 53. -134. 163. 128 337 0.07 94.70 -72. 138. -92. -7. 83. 10. 129 330 0.07 94.78 -98. 124. -82. -21. 56. 45. 130 326 0.07 94.85 -83. -20. 86. -26. -151. 154. 131 326 0.07 94.92 -98. -11. -127. 147. 62. 35. 132 321 0.07 94.99 -119. 155. 93. -171. -70. 140. 133 311 0.07 95.06 -103. 5. -146. -31. -74. 133. 134 307 0.07 95.13 -148. 164. -94. -139. -70. -19. 135 310 0.07 95.20 111. 166. -128. 134. -90. 132. 136 305 0.07 95.27 -138. 161. -55. 137. 119. -36. 137 295 0.07 95.33 174. 167. -75. -25. -129. 84. 138 290 0.06 95.40 -84. 88. -110. 118. 58. 41. 139 276 0.06 95.46 -102. 1. 92. -19. -113. -3. 140 276 0.06 95.52 -92. -6. 103. 175. -130. 136. 141 269 0.06 95.58 60. 30. 76. 13. -76. -26. 142 259 0.06 95.64 -77. 144. -78. 151. 84. -163. 143 256 0.06 95.69 -131. 155. -125. 160. 67. -122. 144 255 0.06 95.75 -96. -15. -150. 156. 77. -162. 145 251 0.06 95.80 -73. 148. 86. -163. -114. 141. 146 245 0.05 95.86 -73. 150. 178. -175. -99. 56. 147 240 0.05 95.91 -117. -101. -135. 146. -137. 157. 148 231 0.05 95.96 -64. 138. 94. -27. -136. 118. 149 232 0.05 96.01 128. -17. -62. -33. -83. -14. 150 232 0.05 96.07 -93. 110. -90. -5. 62. -142. 151 231 0.05 96.12 -84. 142. 66. 28. -106. 84. 152 227 0.05 96.17 -74. 128. -104. -2. 104. -177. 153 227 0.05 96.22 -149. 156. 95. -174. -122. 134. 154 223 0.05 96.27 -80. -26. 140. -141. -101. 135. 155 224 0.05 96.32 91. -25. -154. 161. -114. 131. 156 225 0.05 96.37 71. 23. -67. 138. 69. 17. 157 221 0.05 96.42 -73. 132. 63. 27. -129. 33. 158 210 0.05 96.46 112. 167. -93. 1. -97. 4. 159 209 0.05 96.51 -115. 136. -79. -25. -123. -134. 160 199 0.04 96.55 -102. 10. 118. -16. -68. -33. 161 202 0.04 96.60 -80. 151. 73. -155. -101. 5. 162 195 0.04 96.64 -79. -21. 77. -164. -145. 162. 163 190 0.04 96.68 -98. 3. -69. 147. 163. -166. 164 193 0.04 96.73 -87. -8. -112. 18. 152. -33. 165 194 0.04 96.77 -145. 157. -82. 152. 91. -173. 166 185 0.04 96.81 57. 40. 60. 33. 78. 11. 167 176 0.04 96.85 -72. 142. -80. -26. 137. -137. 168 176 0.04 96.89 -141. 132. -95. -4. 149. -178. 169 168 0.04 96.92 82. -43. -142. 137. -73. 158. 170 170 0.04 96.96 74. 18. -93. -5. 91. 5. 171 169 0.04 97.00 -91. -7. -116. -100. -117. 159. 172 159 0.04 97.03 59. 47. -113. 180. -127. 49. 173 159 0.04 97.07 82. 2. -111. -53. -104. -15. 174 159 0.04 97.11 73. 20. -90. -12. 81. -164. 175 154 0.03 97.14 -93. 110. 101. 168. -74. 144. 176 155 0.03 97.17 91. -4. 85. 9. -71. 151. 177 153 0.03 97.21 150. -160. -76. 142. -82. -63. 178 149 0.03 97.24 -115. 129. -151. 154. 103. -15. 179 150 0.03 97.27 -72. 144. -83. -12. 174. 108. 180 152 0.03 97.31 -144. 160. 122. 163. -86. -12. 181 148 0.03 97.34 -147. 145. 66. 82. -93. 147. 182 147 0.03 97.37 96. -38. -88. -26. -133. 146. 183 145 0.03 97.41 -109. -85. -103. -3. 69. 21. 184 145 0.03 97.44 -139. 148. -108. 165. 113. -1. 185 146 0.03 97.47 -90. 83. -142. 171. 62. 35. 186 146 0.03 97.50 -114. 122. -117. 16. 103. -16. 187 142 0.03 97.53 88. -175. -74. 150. -61. -35. 188 141 0.03 97.56 -77. 149. 150. 167. -69. -26. 189 137 0.03 97.60 180. -176. -123. 149. 57. 44. 190 138 0.03 97.63 -119. 27. -96. 3. 77. -166. 191 137 0.03 97.66 72. 17. -116. 43. -99. 77. 192 135 0.03 97.69 -102. 136. -92. 53. 147. -176. 193 131 0.03 97.72 -130. 75. -68. 141. 144. -28. 194 135 0.03 97.74 -112. 133. 70. -149. -145. 168. 195 132 0.03 97.77 54. 35. 75. -6. -124. 11. 196 132 0.03 97.80 87. -28. -129. 4. -103. 130. 197 130 0.03 97.83 -95. 147. -70. -35. 70. -159. 198 130 0.03 97.86 -133. 161. 125. 175. -151. 159. 199 130 0.03 97.89 -131. 36. 109. 175. -95. 147. 200 127 0.03 97.92 -148. 159. -88. -11. 80. 10. 201 124 0.03 97.95 63. 39. -111. 159. 91. -167. 202 125 0.03 97.97 83. 176. -60. 132. 72. 13. 203 122 0.03 98.00 116. 163. -81. -18. -87. 119. 204 126 0.03 98.03 -112. 129. -105. 116. 105. 133. 205 125 0.03 98.06 -84. -13. 67. -150. -94. 65. 206 118 0.03 98.08 -126. 93. -108. 147. 59. -131. 207 119 0.03 98.11 73. -156. 95. -168. -135. 150. 208 118 0.03 98.13 -124. -59. -118. -3. -95. 162. 209 118 0.03 98.16 -177. -176. -88. 72. -126. 96. 210 113 0.03 98.19 80. -148. -89. -11. -143. 161. 211 113 0.03 98.21 -92. -9. -89. 123. -116. -88. 212 114 0.03 98.24 86. -177. -92. -8. -75. 148. 213 114 0.03 98.26 -132. 127. 145. 178. -63. -29. 214 112 0.02 98.29 -130. 140. 133. -168. -100. 180. 215 111 0.02 98.31 75. -152. -80. 126. -105. -5. 216 111 0.02 98.34 -124. 143. -135. 162. 86. 125. 217 104 0.02 98.36 103. -1. 76. -165. -67. -26. 218 106 0.02 98.38 84. -169. -104. 63. -83. 148. 219 101 0.02 98.40 91. 180. -143. 143. -78. -19. 220 103 0.02 98.43 -94. -48. -143. 161. 107. 179. 221 101 0.02 98.45 -73. 138. -98. 95. 81. -172. 222 103 0.02 98.47 85. 8. -109. 8. 64. 35. 223 98 0.02 98.49 -121. 121. 80. -40. -126. 149. 224 98 0.02 98.52 -101. 5. 118. -139. -82. -18. 225 97 0.02 98.54 -158. 162. 66. -146. -112. 28. 226 99 0.02 98.56 78. 5. 57. 39. -89. -16. 227 99 0.02 98.58 -92. 133. 65. 28. -101. -115. 228 96 0.02 98.60 94. -162. -93. 146. -177. -175. 229 97 0.02 98.62 90. -33. -156. 162. -65. -34. 230 94 0.02 98.64 -93. 140. -143. 150. 129. 121. 231 91 0.02 98.66 -84. -21. -77. 141. 101. -178. 232 89 0.02 98.68 -156. 174. -84. -6. 91. 176. 233 87 0.02 98.70 58. 40. -80. -18. 58. 38. 234 83 0.02 98.72 -102. 147. -137. 28. 59. 43. 235 82 0.02 98.74 -136. 152. -96. 101. 84. 178. 236 84 0.02 98.76 155. -142. -111. 142. 150. -139. 237 84 0.02 98.78 -78. 167. -79. -15. 92. 153. 238 81 0.02 98.80 101. 154. -92. -14. -144. 155. 239 78 0.02 98.81 -127. 160. 75. 105. -55. -40. 240 75 0.02 98.83 -139. 95. -84. -13. 79. 6. 241 69 0.02 98.84 -125. -177. -94. -22. 59. 41. 242 70 0.02 98.86 66. -154. -131. 63. -61. -35. 243 72 0.02 98.88 -95. -3. -91. 138. 60. -138. 244 71 0.02 98.89 70. -152. -140. 175. -67. -32. 245 72 0.02 98.91 69. -152. -96. 72. -138. 153. 246 66 0.01 98.92 -81. 141. -106. 86. 92. 7. 247 66 0.01 98.94 61. 35. -128. 137. 66. 27. 248 67 0.01 98.95 -97. 68. -148. 154. 125. 158. 249 67 0.01 98.97 -125. 150. 91. -167. -91. 71. 250 66 0.01 98.98 105. -179. -90. 100. -66. -27. 251 67 0.01 99.00 -152. 159. -140. -97. -74. -31. 252 63 0.01 99.01 -72. 137. -120. 91. 123. -156. 253 58 0.01 99.02 97. -3. 83. 9. -125. 137. 254 53 0.01 99.04 -100. -1. -94. 177. 75. -165. 255 51 0.01 99.05 119. 101. 68. 25. -83. 133. 256 52 0.01 99.06 -68. 146. 80. -162. -95. 74. ______________________________________________________________ Table 3. Conformation families for tripeptidic (4-D, AlphaT) fragment. Generator method. The number of experimental torsion angles is 458831. Optimization probe R1=30 deg. Verification radius R2=70.7 deg. Deletion limit: 37 deg. Noise level: 5. N is the number of experimental conformations in each family. P is the percentage (P>0.01). C is the cumulative percentage. Phi and psi are averaged main-chain torsion angles for each family in degrees. ________________________________________________________ No. N P C phi1 psi1 phi2 psi2 ________________________________________________________ 1 170318 37.12 37.12 -65. -37. -68. -34. 2 89933 19.60 56.72 -118. 138. -115. 136. 3 42191 9.20 65.92 -81. 143. -76. 142. 4 25277 5.51 71.42 -74. 140. -72. -29. 5 17995 3.92 75.35 -95. -5. -79. 137. 6 15434 3.36 78.71 -91. -22. -141. 148. 7 13294 2.90 81.61 79. 13. -90. 144. 8 12796 2.79 84.40 -130. 150. -72. -26. 9 10223 2.23 86.62 -93. -3. 75. 22. 10 5342 1.16 87.79 -60. 136. 80. 4. 11 4132 0.90 88.69 73. 19. -82. -23. 12 3191 0.70 89.38 -124. 138. 57. 40. 13 2326 0.51 89.89 56. 36. 74. 12. 14 1881 0.41 90.30 97. -172. -74. 139. 15 1798 0.39 90.69 -94. -9. 95. 178. 16 1708 0.37 91.07 59. -132. -84. -4. 17 1498 0.33 91.39 97. -172. -130. 144. 18 1300 0.28 91.68 -138. 156. 94. -171. 19 1189 0.26 91.93 97. 170. -70. -27. 20 979 0.21 92.15 -75. 146. 106. -175. 21 916 0.20 92.35 -87. -15. 63. -138. 22 855 0.19 92.53 -132. 120. 62. -128. 23 494 0.11 92.64 -90. 147. 62. -135. ________________________________________________________ Table 4 Conformation families for pentapeptidic (8-D, AlphaP) fragment. Generator method. The number of experimental conformations is 187168. Optimization probe R1=40 deg. Verification radius R2=100.0 deg. Deletion limit: 40 deg. Noise level: 5. N is the number of experimental conformations in each family. P is the percentage (P>0.01). C is the cumulative percentage. Phi and psi are averaged main-chain torsion angles for each family in degrees. ______________________________________________________________ No. N P C phi1 psi1 phi2 psi2 phi3 psi3 phi4 psi4 ______________________________________________________________ 1 49055 26.21 26.21 -64 -40 -64 -40 -65 -39 -68 -36 2 7435 3.97 30.18 -119 138 -120 136 -120 136 -119 134 3 3943 2.11 32.29 -107 136 -126 136 -92 136 -76 141 4 3789 2.02 34.31 -84 137 -94 136 -131 140 -92 136 5 3400 1.82 36.13 -160 168 -130 145 -126 141 -110 138 6 3020 1.61 37.74 -66 -31 -69 -24 -96 -6 -88 133 7 2884 1.54 39.28 -120 138 -89 133 -92 139 -133 144 8 2682 1.43 40.72 -66 -38 -69 -31 -94 -4 74 25 9 2637 1.41 42.13 -68 -29 -94 -3 77 21 -95 143 10 2587 1.38 43.51 -78 153 -59 -39 -64 -38 -67 -40 11 2421 1.29 44.80 -86 142 -155 167 -116 142 -123 140 12 2301 1.23 46.03 78 14 -99 146 -105 137 -124 139 13 2062 1.10 47.13 -113 140 -132 143 -77 140 -72 -30 14 1969 1.05 48.18 -75 145 -75 142 -81 140 -88 139 15 1906 1.02 49.20 -95 -24 -146 148 -131 138 -115 135 16 1899 1.01 50.22 -134 143 -77 141 -89 144 -71 141 17 1846 0.99 51.20 -74 140 -80 152 -60 -35 -68 -29 18 1799 0.96 52.16 -70 -22 -94 -8 -89 140 -71 143 19 1749 0.93 53.10 -94 -3 77 19 -97 146 -85 135 20 1671 0.89 53.99 -67 -23 -92 -6 -87 134 -79 -21 21 1647 0.88 54.87 -105 87 -72 -22 -65 -36 -70 -33 22 1586 0.85 55.72 -71 -20 -99 -4 -104 144 -121 134 23 1518 0.81 56.53 -82 135 -99 130 -95 107 -135 158 24 1465 0.78 57.31 -79 128 -62 -29 -70 -22 -100 -5 25 1450 0.77 58.09 -68 -30 -79 -21 -123 47 -67 -25 26 1450 0.77 58.86 -78 -22 -121 49 -62 -29 -77 -18 27 1408 0.75 59.61 -134 149 -78 153 -60 -36 -67 -30 28 1409 0.75 60.37 -77 130 -94 -28 -153 151 -132 136 29 1370 0.73 61.10 -104 135 -102 103 -65 -27 -77 -23 30 1360 0.73 61.83 -104 139 -88 141 -169 -179 -110 144 31 1327 0.71 62.53 -93 -6 -82 132 -66 -28 -73 -25 32 1311 0.70 63.24 -69 -25 -84 -17 -86 -32 -128 112 33 1300 0.69 63.93 -99 133 -106 128 -86 124 -108 8 34 1264 0.68 64.61 -87 139 -76 141 -72 150 -66 -31 35 1244 0.66 65.27 -120 132 -78 126 -95 -27 -151 154 36 1222 0.65 65.92 -123 135 -113 137 -127 161 -79 -19 37 1213 0.65 66.57 -143 148 -62 -33 -65 -33 -73 -29 38 1160 0.62 67.19 -58 134 84 -1 -92 148 -101 140 39 1136 0.61 67.80 78 14 -98 147 -87 139 -76 138 40 1095 0.59 68.38 -142 148 -90 138 -103 120 -75 -27 41 1073 0.57 68.96 -108 138 -91 166 -66 -22 -100 8 42 1045 0.56 69.51 -100 5 -84 141 -107 132 -119 136 43 884 0.47 69.99 -98 -1 -78 144 -77 149 -65 -30 44 832 0.44 70.43 76 17 -95 142 -81 142 -70 -33 45 819 0.44 70.87 -97 -2 -77 144 -73 143 -79 138 46 786 0.42 71.29 -91 162 -66 -23 -91 2 80 11 47 780 0.42 71.71 -91 -14 -146 160 -66 -28 -72 -27 48 762 0.41 72.11 -72 142 -63 -24 -90 -1 -77 138 49 740 0.40 72.51 -118 150 -155 167 -66 -25 -80 -20 50 731 0.39 72.90 -94 -10 -130 153 -75 139 -134 144 51 727 0.39 73.29 -81 149 -58 136 84 0 -86 146 52 707 0.38 73.66 -89 -19 -134 154 -76 142 -74 138 53 704 0.38 74.04 -97 2 -90 141 -135 143 -73 142 54 702 0.38 74.42 -126 140 -116 132 -128 134 58 40 55 695 0.37 74.79 -67 -30 -89 -3 71 24 -90 -12 56 690 0.37 75.16 -76 139 -75 138 -82 -31 -140 140 57 649 0.35 75.50 -81 136 -84 131 -114 98 -67 -30 58 648 0.35 75.85 -85 135 -88 136 -142 168 -74 -24 59 649 0.35 76.20 56 37 78 8 -108 142 -90 134 60 624 0.33 76.53 -71 -23 -84 -16 -118 60 -109 154 61 614 0.33 76.86 -75 141 -88 -19 -135 154 -70 142 62 583 0.31 77.17 -93 -3 77 20 -99 139 -136 154 63 583 0.31 77.48 -128 102 -67 -17 -91 -3 -85 139 64 555 0.30 77.78 -91 132 -124 149 -89 -19 -147 162 65 533 0.28 78.06 -93 -6 -77 138 -88 -24 -141 148 66 515 0.28 78.34 -110 148 61 40 -94 142 -103 140 67 512 0.27 78.61 -93 -18 -137 151 -91 153 -69 -30 68 504 0.27 78.88 -119 137 -119 140 -128 144 143 -179 69 501 0.27 79.15 -112 134 -135 126 53 40 78 5 70 488 0.26 79.41 -125 133 -90 126 -106 11 -79 144 71 485 0.26 79.67 -135 124 53 40 79 4 -114 141 72 481 0.26 79.92 74 20 -64 -36 -67 -33 -71 -32 73 476 0.25 80.18 -110 133 -112 147 63 39 -91 144 74 455 0.24 80.42 -131 148 -91 -24 -147 148 -129 138 75 450 0.24 80.66 -79 143 -77 141 -98 -3 -79 134 76 443 0.24 80.90 -134 141 -83 147 -59 136 83 2 77 441 0.24 81.13 -77 137 -94 -14 -147 161 -76 -22 78 441 0.24 81.37 -90 -4 74 19 -95 -18 -117 145 79 427 0.23 81.60 -93 -3 77 23 -79 137 -90 -17 80 415 0.22 81.82 -142 174 -66 -23 -101 -9 -129 137 81 414 0.22 82.04 -103 132 -94 126 -107 19 -74 -26 82 413 0.22 82.26 77 21 -81 142 -92 -21 -145 148 83 400 0.21 82.47 -101 135 -139 155 -87 -14 -82 131 84 390 0.21 82.68 -133 140 -61 133 82 2 -111 142 85 390 0.21 82.89 -76 136 -102 3 -80 148 -71 136 86 381 0.20 83.09 -97 0 -60 133 79 4 -92 149 87 377 0.20 83.30 -95 140 -94 146 -75 145 174 -175 88 377 0.20 83.50 -92 -12 -107 138 -106 100 -80 -17 89 373 0.20 83.70 -108 121 -67 -21 -82 -13 -124 68 90 364 0.19 83.89 -77 143 -73 150 -59 137 82 4 91 362 0.19 84.08 -74 142 -92 -17 -83 130 -71 -25 92 358 0.19 84.28 -126 140 -113 139 -124 126 62 -129 93 356 0.19 84.47 -125 155 -83 -22 -133 159 -71 147 94 353 0.19 84.65 -133 150 -138 151 -82 -24 -129 141 95 342 0.18 84.84 -91 -15 -128 150 -91 -19 -142 151 96 333 0.18 85.02 -95 -2 -76 136 -97 -4 -77 144 97 322 0.17 85.19 -92 138 -134 149 -60 136 87 -3 98 319 0.17 85.36 64 -132 -96 8 -100 142 -104 137 99 315 0.17 85.53 -92 -6 -103 100 -137 154 -135 150 100 314 0.17 85.69 -87 137 -92 132 -102 152 59 40 101 313 0.17 85.86 -70 -22 -96 -6 -61 133 78 5 102 298 0.16 86.02 -95 -20 170 -172 -129 147 -120 142 103 298 0.16 86.18 -85 -21 -125 73 -77 144 -76 139 104 296 0.16 86.34 -138 153 -95 -3 -81 145 -72 133 105 284 0.15 86.49 -127 119 63 -130 -95 6 -99 140 106 281 0.15 86.64 -76 139 72 20 -69 -29 -66 -31 107 279 0.15 86.79 -69 -28 -78 -34 -97 -16 96 169 108 278 0.15 86.94 -124 143 -130 148 131 -171 -87 138 109 276 0.15 87.08 -89 147 -84 -29 -100 119 -129 149 110 277 0.15 87.23 -93 -4 -87 144 -76 -19 -118 52 111 272 0.15 87.38 -81 135 -107 20 -86 148 -131 146 112 270 0.14 87.52 -145 153 -84 -17 -99 120 -68 -26 113 266 0.14 87.66 -84 133 -83 -8 -100 15 -140 154 114 266 0.14 87.81 -129 151 -86 -21 -147 166 -71 -24 115 264 0.14 87.95 -110 136 -95 131 -96 -4 94 -170 116 261 0.14 88.09 -115 51 -85 -17 -125 146 -85 137 117 260 0.14 88.23 -112 131 -100 13 -76 151 -84 -14 118 253 0.14 88.36 -90 135 -81 -29 -125 83 -76 137 119 254 0.14 88.50 74 15 -94 -20 -127 149 -127 143 120 251 0.13 88.63 78 15 -97 141 -100 0 -82 134 121 251 0.13 88.77 -76 142 -60 136 82 0 -88 -22 122 245 0.13 88.90 -84 135 -76 -22 -117 60 -67 -27 123 244 0.13 89.03 -73 -25 -95 -8 112 -178 -79 141 124 242 0.13 89.16 74 18 -88 144 -90 126 -109 18 125 235 0.13 89.28 -59 135 81 2 -86 139 -83 -21 126 227 0.12 89.40 71 20 -81 142 -67 -28 -78 -22 127 225 0.12 89.52 76 15 -95 -22 -121 140 -74 145 128 225 0.12 89.64 59 -138 -69 -20 -68 -27 -67 -32 129 224 0.12 89.76 -96 -6 -147 166 -96 6 -80 138 130 222 0.12 89.88 -113 136 -129 109 61 -126 -94 6 131 220 0.12 90.00 120 -177 -80 132 -119 143 -120 135 132 217 0.12 90.11 -92 -7 77 21 -69 -35 -66 -38 133 209 0.11 90.23 75 16 -90 -21 -115 139 -87 -21 134 201 0.11 90.33 -83 -19 -120 61 -72 151 -77 -24 135 195 0.10 90.44 -110 123 -93 144 61 41 -73 -21 136 196 0.10 90.54 -100 4 -79 139 -60 135 80 0 137 193 0.10 90.65 118 -176 -137 150 -124 143 -119 137 138 191 0.10 90.75 -83 -21 -123 79 -84 -14 -111 133 139 192 0.10 90.85 -144 149 128 -167 -133 149 -133 142 140 192 0.10 90.95 -86 -18 -99 81 -141 160 -75 -19 141 190 0.10 91.05 -100 -1 -65 133 75 10 -93 -22 142 188 0.10 91.16 -91 140 -92 143 91 -166 -107 141 143 188 0.10 91.26 -85 138 -109 9 -97 -27 -100 136 144 183 0.10 91.35 -87 -17 -125 72 -77 139 -137 147 145 176 0.09 91.45 -91 136 -100 -2 105 -171 -94 145 146 174 0.09 91.54 107 159 -63 -33 -66 -34 -68 -38 147 171 0.09 91.63 -81 138 -87 139 -126 161 86 -161 148 168 0.09 91.72 -78 -23 -104 10 63 33 72 18 149 166 0.09 91.81 -65 -30 -78 -25 -91 -14 64 -137 150 163 0.09 91.90 -101 1 97 -168 -101 141 -133 145 151 164 0.09 91.98 -96 -14 95 164 -66 -29 -72 -24 152 162 0.09 92.07 -78 -34 -96 -15 99 166 -69 -27 153 160 0.09 92.16 -151 175 -100 11 -86 136 -123 143 154 158 0.08 92.24 68 24 -78 -24 -95 -4 -99 141 155 158 0.08 92.33 -82 127 -103 5 -64 132 73 13 156 159 0.08 92.41 -130 158 59 -136 -69 -20 -70 -27 157 154 0.08 92.49 -102 145 63 37 -98 150 -86 -20 158 155 0.08 92.58 -93 -7 97 -177 -76 142 -83 141 159 152 0.08 92.66 106 -178 -89 138 -71 142 -90 139 160 149 0.08 92.74 -98 142 -119 151 114 175 -75 -23 161 146 0.08 92.81 -110 18 -90 -19 -89 136 -79 -21 162 145 0.08 92.89 102 -174 -83 137 -89 139 -77 -25 163 143 0.08 92.97 64 34 -110 84 -65 -31 -70 -32 164 139 0.07 93.04 68 23 -117 22 -77 135 -91 140 165 139 0.07 93.12 -69 -19 -92 -6 -74 141 162 179 166 140 0.07 93.19 -91 0 67 34 -112 48 -65 -33 167 137 0.07 93.26 -120 146 119 -166 -88 142 -70 -29 168 136 0.07 93.34 -87 138 -96 -7 87 1 -107 149 169 133 0.07 93.41 -92 -11 77 14 -131 154 -73 -26 170 133 0.07 93.48 -98 4 61 33 72 18 -91 136 171 131 0.07 93.55 -81 139 108 -170 -100 137 -98 134 172 130 0.07 93.62 -67 141 68 19 68 24 -94 149 173 131 0.07 93.69 76 -146 -127 150 -106 142 -110 139 174 129 0.07 93.76 72 27 -117 14 -58 -39 -69 -26 175 128 0.07 93.83 -74 -25 -96 -6 85 -167 -137 141 176 127 0.07 93.89 -89 130 -71 -24 -94 2 91 -177 177 125 0.07 93.96 -111 51 -85 -15 -143 162 -71 -24 178 122 0.07 94.03 -76 -28 -93 -15 59 -137 -78 -6 179 123 0.07 94.09 115 -166 -79 147 -62 -32 -69 -27 180 121 0.06 94.16 -129 153 131 -178 -75 144 -69 136 181 120 0.06 94.22 -87 136 -86 139 -96 -3 74 21 182 120 0.06 94.28 -103 153 -66 146 69 20 66 25 183 119 0.06 94.35 -91 -11 57 -135 -73 -10 -80 -10 184 118 0.06 94.41 -130 177 -63 -23 -97 -6 134 -166 185 114 0.06 94.47 -113 135 -111 118 -86 -18 59 39 186 112 0.06 94.53 -131 140 -102 134 -93 -6 94 -19 187 112 0.06 94.59 96 -176 -79 139 -135 148 -75 142 188 110 0.06 94.65 -95 -12 -115 146 60 38 -87 143 189 105 0.06 94.71 -95 -10 95 -170 -97 148 -72 -28 190 105 0.06 94.76 -86 126 -102 -2 83 5 -97 -18 191 106 0.06 94.82 -86 -23 -143 148 -60 134 77 10 192 104 0.06 94.88 -107 122 -87 -12 61 41 -88 132 193 104 0.06 94.93 -82 131 -91 -28 -143 154 91 -173 194 100 0.05 94.98 -83 -21 -123 70 -60 132 76 11 195 99 0.05 95.04 -111 149 102 167 -63 -31 -67 -31 196 99 0.05 95.09 -135 157 -128 161 62 -140 -68 -21 197 96 0.05 95.14 -104 149 88 -164 -76 133 -134 143 198 94 0.05 95.19 -99 -3 -124 159 75 -157 -77 -16 199 94 0.05 95.24 69 23 -91 -7 77 15 -114 144 200 94 0.05 95.29 -90 -12 70 -144 -93 2 -86 132 201 94 0.05 95.34 -60 136 76 8 -101 -25 -130 145 202 93 0.05 95.39 -144 160 -64 138 82 7 -84 -20 203 91 0.05 95.44 59 30 71 16 -94 -21 -128 138 204 88 0.05 95.49 -73 -17 -95 -7 -107 119 57 38 205 88 0.05 95.53 -93 -20 -144 149 -108 142 100 -161 206 87 0.05 95.58 83 -5 -137 158 -63 -31 -70 -26 207 87 0.05 95.63 -88 -6 73 22 -75 -21 -103 14 208 83 0.04 95.67 58 34 70 18 -91 130 -80 -20 209 82 0.04 95.72 -84 142 -105 155 60 -135 -88 -1 210 81 0.04 95.76 -91 -6 68 27 -94 -4 79 12 211 80 0.04 95.80 -67 138 79 9 -90 -11 82 22 212 78 0.04 95.84 -91 -15 -75 140 159 -178 -106 139 213 78 0.04 95.89 103 179 -70 -18 -95 5 -71 142 214 75 0.04 95.93 -78 138 65 26 -74 -17 -108 29 215 76 0.04 95.97 -110 11 63 30 75 14 -83 -20 216 73 0.04 96.00 -86 -9 83 -177 -141 143 -87 140 217 74 0.04 96.04 -135 146 82 -166 -75 -20 -110 9 218 74 0.04 96.08 -98 -10 -84 137 -98 0 79 18 219 74 0.04 96.12 97 170 -65 -28 -72 -17 -106 15 220 74 0.04 96.16 -59 137 81 6 -113 9 -74 141 221 74 0.04 96.20 -89 -22 -139 153 93 -173 -132 151 222 72 0.04 96.24 -77 137 -90 -10 82 -166 -83 -4 223 70 0.04 96.28 95 -167 -139 146 -91 135 -75 -22 224 69 0.04 96.32 -81 -26 -108 149 -72 151 58 43 225 69 0.04 96.35 -128 151 99 -171 -128 134 -75 148 226 68 0.04 96.39 -86 134 71 24 -71 135 68 20 227 68 0.04 96.42 71 -145 -95 0 -80 121 -79 -19 228 64 0.03 96.46 -97 -20 -135 146 -127 140 56 42 229 65 0.03 96.49 -80 137 -93 -21 -141 158 66 32 230 63 0.03 96.53 -57 135 86 -8 -81 -41 -77 131 231 63 0.03 96.56 -104 -1 -127 157 85 -162 -83 140 232 61 0.03 96.59 -81 137 61 24 61 27 -85 -27 233 60 0.03 96.63 -97 -3 -89 139 58 32 65 25 234 59 0.03 96.66 -104 -1 -82 140 -84 143 102 -167 235 59 0.03 96.69 78 13 -92 -10 89 21 -72 -32 236 59 0.03 96.72 -122 112 -90 -4 61 -131 -85 -2 237 58 0.03 96.75 -125 136 -81 -19 63 30 -75 -32 238 58 0.03 96.78 58 -135 -72 -11 -90 -8 -76 131 239 57 0.03 96.81 75 11 -97 -13 90 -170 -92 141 240 58 0.03 96.84 68 26 -75 139 75 14 -92 140 241 55 0.03 96.87 -100 132 -128 -84 -65 -32 -70 -25 242 53 0.03 96.90 81 -161 -145 150 -62 -29 -77 -26 243 53 0.03 96.93 -96 -3 71 23 -84 142 67 25 244 53 0.03 96.96 73 17 -96 131 -62 138 78 6 245 53 0.03 96.99 -95 -7 -93 149 -140 156 79 -159 246 50 0.03 97.01 -103 126 -102 6 58 35 74 13 247 48 0.03 97.04 -67 133 87 -4 -113 -54 -87 -24 248 48 0.03 97.06 -105 7 -75 139 -133 137 60 35 249 48 0.03 97.09 64 32 74 18 -66 -32 -75 -25 250 48 0.03 97.12 -131 150 -101 -4 -130 153 93 -169 251 46 0.02 97.14 58 45 60 32 78 10 -90 -11 252 46 0.02 97.16 87 5 -89 -13 -61 129 82 0 253 43 0.02 97.19 68 26 -85 141 -109 142 60 36 254 40 0.02 97.21 -119 140 73 -159 92 -165 -117 148 255 41 0.02 97.23 -99 149 58 44 57 39 79 9 256 34 0.02 97.25 63 -144 -91 -1 -104 4 -137 153 257 33 0.02 97.27 100 -11 58 -143 -68 -22 -67 -25 258 33 0.02 97.28 -113 136 -126 141 74 -154 94 -169 259 33 0.02 97.30 -96 0 96 175 -62 133 74 19 260 30 0.02 97.32 -97 146 52 58 -77 -21 -131 159 261 30 0.02 97.33 -145 155 -88 -4 -101 147 52 49 262 31 0.02 97.35 -116 137 64 40 -91 -1 -96 147 263 29 0.02 97.37 -133 152 -92 -7 -59 126 79 3 264 29 0.02 97.38 90 178 -75 -14 -100 3 60 37 265 27 0.01 97.40 59 34 79 -11 -113 11 -81 159 266 27 0.01 97.41 62 34 -71 -18 -90 -1 73 27 267 21 0.01 97.42 87 172 61 26 79 7 -96 139 268 20 0.01 97.43 60 -142 -82 -4 114 -170 -100 138 269 20 0.01 97.44 -99 -6 87 172 61 26 79 7 ______________________________________________________________ Table 5 (Table 1 of the main text) Conformation map for dipeptidic (2-D, AlphaD) fragment. The number of experimental conformations is 466713. Grid NG=16. Search probe R1=30 deg. Verification radius: R2=50.0 deg. Noise-level: 5. Deletion limit: 35 deg. N is the number of experimental conformations in each family. P is the percentage probability. Phi and psi are averaged main-chain torsion angles for each family in degrees. _______________________________________ No. N P phi psi type _______________________________________ 1 209063 44.79 -67 -35 A 2 108908 23.34 -122 136 B 3 79397 17.01 -72 142 C 4 20919 4.48 72 21 G 5 3530 0.76 94 178 X 6 2646 0.57 63 -136 E _______________________________________ Table 6 (Table 2 of the main text). Conformation map for tripeptidic (4-D, AlphaT) fragment. The number of experimental conformations is 458741. Grid NG=16. Search probe R1=30 deg. Verification radius R2=70.7 deg. Noise-level: 5. Deletion limit: 37.0 deg. N is the number of experimental conformations in each family. P is the percentage probability. Phi and psi are averaged main-chain torsion angles for each family in degrees. The cumulative probability for the families listed is < 95%. ________________________________________________ No. N P phi1 psi1 phi2 psi2 type ________________________________________________ 1 164850 35.94 -64 -37 -68 -34 AA 2 81392 17.74 -119 138 -115 135 BB 3 42265 9.21 -82 142 -76 142 CC 4 25841 5.63 -75 140 -73 -28 CA 5 17586 3.83 -95 -5 -78 139 DC 6 14521 3.17 -92 -21 -143 153 DB 7 13309 2.90 79 13 -90 144 GC 8 12821 2.79 -77 -21 -119 53 AZ 9 12404 2.70 -132 150 -73 -24 BA 10 11684 2.55 -88 93 -139 156 ZB 11 10219 2.23 -93 -3 74 22 DG 12 5328 1.16 -60 136 80 4 CG 13 4136 0.90 72 20 -83 -22 GD 14 3206 0.70 -123 138 57 40 BG 15 2519 0.55 -93 -9 88 -173 DX 16 2195 0.48 56 36 75 11 GG 17 2052 0.45 102 -173 -76 141 XC 18 1633 0.36 59 -131 -85 -2 ED 19 1257 0.27 -139 156 99 -174 BX 20 1200 0.26 -127 127 61 -130 BE 21 1201 0.26 95 173 -70 -27 XA 22 1150 0.25 89 -166 -135 150 EB 23 1100 0.24 -156 179 152 119 ?? 24 1071 0.23 -77 146 102 -169 CX 25 366 0.08 87 -170 -99 79 XZ 26 201 0.04 106 10 61 42 DG 27 127 0.03 73 -155 91 -167 EE 28 114 0.02 88 -176 61 36 XG 29 91 0.02 92 163 73 -162 XE _________________________________________________