NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 H 4.6439 8.2876 120.3901 55.8603 30.9712 173.2647 6 S 4.1569 8.6986 114.5020 59.1838 62.8948 172.8827 7 L 4.5083 7.8284 122.3592 56.7502 43.9521 178.5300 8 Q 3.9130 8.0501 118.8139 59.4500 28.7497 178.2434 9 D 4.3635 8.0226 119.2296 57.1654 41.0052 177.1290 10 P 4.2910 0.0000 0.0000 65.4339 31.2859 178.1344 11 Y 3.9663 8.1025 118.5427 60.7935 38.8167 178.0403 12 L 3.7831 8.1804 120.2706 57.7399 41.4835 179.1484 13 N 4.6403 8.5091 117.2466 56.8842 38.8714 177.2132 14 T 3.8820 8.0194 117.4204 66.4557 68.5190 176.7370 15 L 3.8897 7.6994 120.9697 57.6333 41.5928 179.6332 16 R 4.1257 8.0199 119.8283 59.1035 29.9632 178.8169 17 K 4.0523 8.2259 117.1280 58.6977 32.0749 178.2160 18 E 4.4441 7.9600 115.8675 54.7564 30.2101 175.8658 19 R 3.7594 7.7136 116.9036 57.0691 28.3229 176.7274 20 V 3.8514 7.8014 117.3154 61.9387 32.3858 174.2765 21 P 4.6254 0.0000 0.0000 62.9629 32.6877 175.7260 22 V 4.9444 8.8656 115.9831 59.7696 36.5858 174.4081 23 S 5.1007 9.0385 118.8762 56.8999 65.6073 173.2097 24 I 4.8222 8.7687 125.8835 59.8585 39.4384 174.0947 25 Y 4.8602 9.0526 125.9374 56.6585 39.7449 175.8697 26 L 4.9357 8.9085 124.6164 53.5542 43.5433 178.4208 27 V 3.6469 8.7213 114.1055 63.8438 31.4629 177.2399 28 N 4.6545 8.2198 115.3863 52.4748 37.5783 175.8385 29 G 4.0687 8.3115 108.6835 45.2671 0.0000 174.2859 30 I 3.9528 8.3502 121.7358 61.2119 38.3852 174.8161 31 K 4.5248 8.5274 127.1122 54.6916 33.6454 175.1436 32 L 4.8215 8.8211 127.4319 53.2048 44.5361 175.5297 33 Q 4.8817 9.2412 119.5893 53.5795 32.8538 176.1244 34 G 3.8703 7.0726 107.7187 45.9559 0.0000 170.8405 35 Q 4.9181 7.8836 117.4324 54.2110 31.6468 175.1768 36 I 4.3628 8.1640 121.8685 61.3710 37.6391 176.1519 37 E 4.2259 9.3230 130.2327 58.6569 30.4829 176.1535 38 S 4.5955 7.8420 111.6413 58.1302 65.4234 172.9192 39 F 5.1958 7.6026 114.3972 56.2010 40.2557 173.0248 40 D 4.5537 8.5378 120.0070 52.4518 41.2046 174.8829 41 Q 3.9310 8.8213 117.8974 58.7095 29.3214 177.8750 42 F 5.0051 9.0747 115.3168 57.2107 41.5530 174.9998 43 V 5.0106 7.8802 112.0705 59.4808 36.4702 174.3494 44 I 4.8970 8.6725 122.7141 59.5174 40.6482 174.4861 45 L 4.8826 9.1951 129.6567 53.8509 43.4320 174.6462 46 L 5.2848 9.1228 129.6996 53.1966 44.4435 175.2103 47 K 5.0556 10.1088 124.3846 53.6616 36.6805 176.3149 48 N 4.9710 7.7761 122.1213 53.0207 39.9461 175.6347 49 T 3.9769 7.8422 111.9217 65.9453 67.7027 173.8928 50 V 4.2934 7.6203 120.2838 60.8948 33.3773 173.6066 51 S 5.2810 8.3472 121.8271 56.8627 63.8647 172.8438 52 Q 4.6361 9.2217 123.3768 55.6009 32.1684 172.4181 53 M 4.8214 8.5856 120.9022 54.3082 33.6825 175.0568 54 V 4.4689 8.7639 126.3617 61.2182 34.6034 174.0987 55 Y 4.4630 8.6250 125.4917 57.0462 38.8639 176.7164 56 K 4.0345 9.1343 125.3105 59.5586 32.4490 179.3887 57 T 3.9034 8.2558 107.8238 64.1216 68.7209 174.5528 58 A 4.4649 8.2969 123.4385 52.0713 19.4617 176.2608 59 I 4.5537 7.5641 117.9212 60.1963 38.4906 175.4213 60 S 4.7224 9.1294 121.1225 60.0950 63.7818 174.3982 61 T 4.7512 7.7858 110.8319 58.9701 72.4747 172.0523 62 V 4.6529 8.5169 123.4191 61.4641 33.4148 175.0965 63 V 4.3902 9.1429 129.5225 60.4361 32.6793 172.9859 64 P 4.9524 0.0000 0.0000 62.3173 32.1721 177.7391 65 S 4.3166 9.1034 118.1316 60.2877 63.3336 174.2788 66 R 4.6758 7.4027 115.6793 53.9852 32.2280 173.2032 67 P 4.3788 0.0000 0.0000 62.7516 32.0027 175.9317 68 V 4.0485 8.0511 120.5382 61.2226 32.7988 175.2262 69 R 4.3760 8.3096 127.2266 54.7587 30.3351 175.6288 70 L 4.3464 8.3043 125.7441 53.2458 42.7559 175.3649 71 P 4.4177 0.0000 0.0000 63.2904 31.2522 176.1683 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 5 H 8.29 4.64 0.00 3.15 3.27 0.00 5.64 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 S 8.70 4.16 0.00 4.15 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 L 7.83 4.51 0.00 1.73 1.61 0.91 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 8.05 3.91 0.00 2.11 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.69 0.00 0.00 0.00 0.00 0.00 2.33 2.39 0.00 9 D 8.02 4.36 0.00 3.04 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 P 0.00 4.29 0.00 2.21 2.14 0.00 3.73 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.18 0.00 11 Y 8.10 3.97 0.00 3.18 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 L 8.18 3.78 0.00 0.60 0.49 0.42 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.51 4.64 0.00 3.25 2.91 0.00 0.00 7.24 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 T 8.02 3.88 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 15 L 7.70 3.89 0.00 1.75 1.62 0.75 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 16 R 8.02 4.13 0.00 2.10 2.21 0.00 3.26 0.00 0.00 3.39 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.86 0.00 17 K 8.23 4.05 0.00 1.75 1.86 0.00 1.74 0.00 0.00 1.71 0.00 0.00 3.05 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.49 1.74 7.81 18 E 7.96 4.44 0.00 2.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.38 0.00 19 R 7.71 3.76 0.00 1.95 2.14 0.00 3.15 0.00 0.00 3.14 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.54 0.00 20 V 7.80 3.85 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.68 0.00 0.00 0.92 0.00 0.00 21 P 0.00 4.63 0.00 2.10 1.94 0.00 3.57 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.11 0.00 22 V 8.87 4.94 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.97 0.00 0.00 23 S 9.04 5.10 0.00 3.81 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 8.77 4.82 1.83 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.67 0.93 0.00 0.00 25 Y 9.05 4.86 0.00 2.98 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 L 8.91 4.94 0.00 1.81 1.72 0.94 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 27 V 8.72 3.65 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 1.01 0.00 0.00 28 N 8.22 4.65 0.00 2.82 2.93 0.00 0.00 6.30 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 G 8.31 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 I 8.35 3.95 2.01 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.80 0.90 0.00 0.00 31 K 8.53 4.52 0.00 1.51 1.56 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.84 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.03 0.53 7.81 32 L 8.82 4.82 0.00 1.50 1.48 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 9.24 4.88 0.00 1.83 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 7.12 0.00 0.00 0.00 0.00 0.00 2.15 2.24 0.00 34 G 7.07 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 Q 7.88 4.92 0.00 2.08 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.88 6.94 0.00 0.00 0.00 0.00 0.00 2.22 2.30 0.00 36 I 8.16 4.36 1.90 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.08 1.08 0.00 0.00 37 E 9.32 4.23 0.00 1.94 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.30 0.00 38 S 7.84 4.60 0.00 3.88 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 F 7.60 5.20 0.00 3.25 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 D 8.54 4.55 0.00 2.70 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 Q 8.82 3.93 0.00 1.77 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.90 0.00 0.00 0.00 0.00 0.00 1.16 1.96 0.00 42 F 9.07 5.01 0.00 3.13 3.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 V 7.88 5.01 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.00 0.00 0.95 0.00 0.00 44 I 8.67 4.90 1.89 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.70 0.95 0.00 0.00 45 L 9.20 4.88 0.00 1.71 1.67 0.96 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 46 L 9.12 5.28 0.00 1.74 1.47 0.92 0.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 47 K 10.11 5.06 0.00 1.78 1.84 0.00 1.42 0.00 0.00 1.77 0.00 0.00 2.81 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.35 7.81 48 N 7.78 4.97 0.00 2.99 2.06 0.00 0.00 7.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 T 7.84 3.98 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 50 V 7.62 4.29 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.92 0.00 0.00 51 S 8.35 5.28 0.00 3.90 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 Q 9.22 4.64 0.00 2.07 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.60 0.00 0.00 0.00 0.00 0.00 2.22 2.27 0.00 53 M 8.59 4.82 0.00 1.98 1.95 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.21 0.00 54 V 8.76 4.47 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.93 0.00 0.00 55 Y 8.62 4.46 0.00 3.11 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 K 9.13 4.03 0.00 1.94 1.94 0.00 1.86 0.00 0.00 1.79 0.00 0.00 2.93 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.50 1.51 7.81 57 T 8.26 3.90 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 58 A 8.30 4.46 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 I 7.56 4.55 2.03 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.86 0.98 0.00 0.00 60 S 9.13 4.72 0.00 3.85 4.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 T 7.79 4.75 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 62 V 8.52 4.65 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.91 0.00 0.00 0.97 0.00 0.00 63 V 9.14 4.39 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 1.07 0.00 0.00 64 P 0.00 4.95 0.00 2.31 1.88 0.00 3.76 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.10 0.00 65 S 9.10 4.32 0.00 3.85 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 R 7.40 4.68 0.00 1.73 1.88 0.00 3.05 0.00 0.00 3.21 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.57 0.00 67 P 0.00 4.38 0.00 2.07 2.05 0.00 3.66 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 68 V 8.05 4.05 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.50 0.00 0.00 69 R 8.31 4.38 0.00 1.80 1.82 0.00 3.28 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.64 0.00 70 L 8.30 4.35 0.00 1.72 1.62 1.06 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 71 P 0.00 4.42 0.00 2.05 2.02 0.00 3.73 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.13 0.00