NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4156 8.3344 115.4167 58.2567 64.5195 172.4626 2 D 4.8548 8.0623 120.5803 50.3120 43.4529 172.2291 3 V 3.6736 9.1073 124.2935 64.5117 32.4499 177.2122 4 W 3.9594 8.5429 129.6704 59.9649 30.8659 177.3775 5 S 4.2756 8.4077 113.3231 61.5880 62.8643 175.4687 6 L 4.4949 7.7842 120.2860 53.6562 40.2514 176.9864 7 S 4.6547 7.7072 111.3881 58.4573 64.0369 175.4499 8 K 4.9326 7.9250 119.3236 56.7045 32.7849 175.7560 9 T 4.5863 7.9578 111.3815 60.1397 70.1021 173.9137 10 S 4.8800 8.5077 120.8397 56.0814 66.1532 172.7960 11 M 4.6287 7.8010 118.1601 53.9695 35.7034 173.6437 12 T 4.6227 8.2828 121.9162 62.8853 69.8641 174.0248 13 F 5.3010 9.3979 126.1671 55.8469 42.1124 174.4010 14 Q 5.1598 8.6873 123.0604 53.4904 31.6098 172.9819 15 P 4.5247 0.0000 0.0000 62.7061 31.8041 176.7663 16 K 4.0507 8.0574 121.8785 58.3425 32.3382 177.4835 17 K 4.5990 7.4044 115.8558 54.2263 35.3439 176.7139 18 A 4.1124 8.4619 122.2274 55.3453 18.6423 179.3926 19 S 4.2534 8.1378 111.2032 61.6817 63.0392 175.2813 20 L 4.2800 7.1816 116.8704 54.6223 41.9258 175.9015 21 Q 4.8208 8.3276 121.2657 53.5032 31.2952 173.6467 22 P 4.6976 0.0000 0.0000 63.1898 32.2612 175.1730 23 L 4.7275 8.4645 123.3785 54.1684 45.4720 175.9908 24 T 5.1643 8.0670 119.8062 63.2065 70.4540 172.3881 25 I 4.6187 7.8622 125.3895 58.9634 42.4655 172.9658 26 S 4.5111 8.1264 119.1650 56.0877 65.9840 174.2943 27 L 4.0498 8.7047 120.7401 58.1061 41.6576 179.5131 28 D 4.4498 8.6515 118.5869 57.3480 41.3167 177.2244 29 E 4.2130 7.5189 116.2613 57.1215 29.5511 176.6283 30 L 4.1953 7.6495 118.6545 53.8633 43.3221 175.6532 31 F 5.2040 7.6101 113.9599 56.4255 42.7145 174.3745 32 S 4.9277 9.2354 119.8502 57.0938 64.3061 174.5916 33 S 4.7364 8.0751 111.1738 56.2205 66.1079 174.3844 34 R 4.4529 8.7333 128.3447 59.7241 30.2165 179.6423 35 G 3.7092 8.2183 105.0018 47.6781 0.0000 174.9294 36 E 4.0166 8.0885 121.3488 59.3044 29.7594 178.7618 37 F 3.1654 8.1062 120.3376 60.8707 39.0510 176.9164 38 I 3.7166 7.3246 118.6996 65.1287 36.7938 177.9080 39 S 4.0860 8.0608 115.0514 61.7052 62.4165 177.3067 40 V 3.5549 7.2995 115.8477 64.4463 31.8940 175.6534 41 G 3.1050 6.2972 105.6085 45.7875 0.0000 175.0625 42 G 3.7224 7.3126 110.2668 43.3181 0.0000 173.0127 43 D 4.5694 7.9038 126.0603 54.8515 41.2319 177.7500 44 G 4.1940 7.1546 107.2579 46.0792 0.0000 172.1064 45 R 4.3970 7.7125 128.5818 54.2154 30.0989 176.3947 46 M 4.3377 8.2794 122.7562 54.5959 32.8632 175.0816 47 S 4.3521 7.8516 115.9568 58.1392 62.0257 173.4989 48 H 4.4898 7.3739 126.4327 57.2126 32.9319 177.0800 49 K 4.3683 7.5717 118.6124 59.0752 32.8788 179.2105 50 E 3.9091 8.4253 119.0174 59.2564 29.3524 178.0525 51 A 3.9644 8.0297 118.8539 55.5431 18.5970 179.0766 52 I 3.8033 7.3185 117.1036 64.5707 37.3468 178.3868 53 L 4.0105 8.0387 120.9353 58.3693 41.8481 178.7811 54 L 4.1195 8.0082 118.5596 57.7737 41.3757 179.4251 55 G 3.7581 8.5049 106.0072 48.0120 0.0000 175.2820 56 L 4.0560 8.0182 121.1493 58.0389 41.4873 180.0111 57 R 4.0191 7.8639 116.1550 59.1957 30.0024 177.7680 58 Y 4.2638 7.9467 118.5539 60.7571 38.9283 177.0747 59 K 4.0261 8.3515 116.4618 56.6891 32.8041 176.4854 60 K 3.8517 8.0331 118.7481 55.5769 28.9488 175.6828 61 L 4.4497 7.2061 115.9824 55.1386 41.2362 177.1592 62 Y 3.9779 8.5318 122.9160 61.3285 38.4660 176.3804 63 N 4.3687 7.8530 117.9618 55.7609 39.5603 175.1506 64 Q 4.2905 7.7496 115.0945 56.0992 30.2335 177.8547 65 A 4.0552 8.1511 122.4394 54.8532 18.6000 179.6070 66 R 3.9287 7.5901 114.1632 57.9862 30.6779 177.3719 67 V 3.8851 7.4723 116.3258 65.0936 32.0319 177.2339 68 K 3.9669 8.3588 119.3478 58.4010 32.0709 176.3238 69 Y 4.4897 7.0955 113.4600 55.6926 40.8701 176.0878 70 S 4.3456 8.6098 117.1133 57.7334 60.3365 172.5858 71 L 4.4391 7.5584 122.3920 53.8894 44.7190 176.2389 72 L 4.7282 7.5297 119.6727 53.1564 43.7957 176.7075 73 E 4.2445 8.5808 122.3202 56.5904 30.5139 175.3913 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 1 S 8.33 4.42 0.00 4.02 3.96 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 2 D 8.06 4.85 0.00 2.88 2.61 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 3 V 9.11 3.67 2.23 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 0.82 0.00 0.00 1.09 0.00 0.00 4 W 8.54 3.96 0.00 3.48 2.96 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 5 S 8.41 4.28 0.00 4.09 3.95 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 6 L 7.78 4.49 0.00 1.66 1.66 0.94 0.78 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 7 S 7.71 4.65 0.00 4.11 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 0.00 8 K 7.93 4.93 0.00 1.66 1.85 0.00 1.74 0.00 0.00 1.78 0.00 0.00 3.01 0.00 0.00 3.33 0.00 0.00 0.00 0.00 1.39 1.37 7.81 9 T 7.96 4.59 4.22 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 1.21 0.00 0.00 10 S 8.51 4.88 0.00 3.80 3.83 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 11 M 7.80 4.63 0.00 1.54 1.62 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.41 0.00 12 T 8.28 4.62 4.17 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 13 F 9.40 5.30 0.00 2.94 2.80 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 14 Q 8.69 5.16 0.00 2.18 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.09 0.00 0.00 0.00 0.00 0.00 2.37 2.37 0.00 15 P 0.00 4.52 0.00 2.26 2.10 0.00 3.92 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 2.03 2.22 0.00 16 K 8.06 4.05 0.00 1.60 1.82 0.00 1.61 0.00 0.00 1.71 0.00 0.00 3.07 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.37 7.81 17 K 7.40 4.60 0.00 1.84 1.81 0.00 1.43 0.00 0.00 1.76 0.00 0.00 2.82 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.23 1.46 7.81 18 A 8.46 4.11 1.30 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 19 S 8.14 4.25 0.00 3.83 3.93 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 0.00 0.00 0.00 20 L 7.18 4.28 0.00 1.61 1.38 0.16 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 0.00 0.00 0.00 0.00 21 Q 8.33 4.82 0.00 2.10 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.85 0.00 0.00 0.00 0.00 0.00 2.29 2.34 0.00 22 P 0.00 4.70 0.00 2.01 2.20 0.00 3.73 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.18 0.00 23 L 8.46 4.73 0.00 1.63 1.62 0.72 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 24 T 8.07 5.16 4.18 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 0.00 0.00 0.00 1.12 0.00 0.00 25 I 7.86 4.62 1.79 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 1.37 0.82 0.00 0.00 26 S 8.13 4.51 0.00 3.85 3.80 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 27 L 8.70 4.05 0.00 1.95 1.97 1.13 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 28 D 8.65 4.45 0.00 2.67 2.77 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 29 E 7.52 4.21 0.00 1.94 1.89 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 0.00 2.30 2.25 0.00 30 L 7.65 4.20 0.00 1.16 0.79 0.42 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 31 F 7.61 5.20 0.00 3.16 2.97 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 32 S 9.24 4.93 0.00 3.98 3.90 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 33 S 8.08 4.74 0.00 3.98 3.82 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 34 R 8.73 4.45 0.00 1.92 1.99 0.00 3.34 0.00 0.00 3.11 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.53 0.00 35 G 8.22 3.71 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 36 E 8.09 4.02 0.00 2.20 2.37 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 2.60 2.54 0.00 37 F 8.11 3.17 0.00 2.94 2.71 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 38 I 7.32 3.72 2.11 0.00 0.00 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.03 0.95 0.00 0.00 39 S 8.06 4.09 0.00 3.86 3.83 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 V 7.30 3.55 2.06 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 1.03 0.00 0.00 0.06 0.00 0.00 41 G 6.30 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 0.00 0.00 0.00 42 G 7.31 3.72 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 43 D 7.90 4.57 0.00 2.69 2.62 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 44 G 7.15 4.19 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 45 R 7.71 4.40 0.00 1.84 1.94 0.00 3.23 0.00 0.00 3.17 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 46 M 8.28 4.34 0.00 1.99 2.00 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.67 0.00 47 S 7.85 4.35 0.00 3.90 3.80 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 48 H 7.37 4.49 0.00 3.24 3.23 0.00 5.92 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 K 7.57 4.37 0.00 1.91 1.92 0.00 1.90 0.00 0.00 1.89 0.00 0.00 3.32 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.67 1.46 7.81 50 E 8.43 3.91 0.00 2.02 1.95 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 2.40 2.32 0.00 51 A 8.03 3.96 1.33 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 52 I 7.32 3.80 1.98 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.77 0.91 0.00 0.00 53 L 8.04 4.01 0.00 2.02 1.96 0.87 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.01 4.12 0.00 2.08 1.88 0.89 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 55 G 8.50 3.76 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 56 L 8.02 4.06 0.00 2.01 1.99 0.75 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 57 R 7.86 4.02 0.00 2.07 2.02 0.00 3.11 0.00 0.00 3.07 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.90 0.00 58 Y 7.95 4.26 0.00 3.10 3.16 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 K 8.35 4.03 0.00 1.84 1.88 0.00 1.97 0.00 0.00 1.82 0.00 0.00 3.23 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.69 1.62 7.81 60 K 8.03 3.85 0.00 1.91 1.87 0.00 1.93 0.00 0.00 1.72 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.46 7.81 61 L 7.21 4.45 0.00 1.82 1.81 0.99 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 62 Y 8.53 3.98 0.00 2.92 3.05 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 63 N 7.85 4.37 0.00 2.75 2.77 0.00 0.00 6.95 7.07 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 64 Q 7.75 4.29 0.00 2.14 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 6.69 0.00 0.00 0.00 0.00 0.00 2.36 2.32 0.00 65 A 8.15 4.06 1.34 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 66 R 7.59 3.93 0.00 1.32 1.58 0.00 3.11 0.00 0.00 2.80 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.39 0.00 67 V 7.47 3.89 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 0.90 0.00 0.00 0.88 0.00 0.00 68 K 8.36 3.97 0.00 1.85 1.52 0.00 1.54 0.00 0.00 1.54 0.00 0.00 2.91 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.53 1.51 7.81 69 Y 7.10 4.49 0.00 2.98 2.68 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 70 S 8.61 4.35 0.00 3.88 3.98 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 71 L 7.56 4.44 0.00 1.37 1.33 0.51 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 72 L 7.53 4.73 0.00 1.55 1.57 0.97 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 73 E 8.58 4.24 0.00 1.90 1.77 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 2.18 2.27 0.00