NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4070 8.3049 120.3210 55.0003 33.7138 175.1718 2 L 4.4001 7.7093 117.9398 52.3530 43.4417 174.9174 3 C 4.2092 9.0564 123.9141 59.4231 32.8682 174.6336 4 A 3.9048 7.8806 129.6243 54.5904 18.0141 178.5850 5 I 4.1936 7.4696 116.1284 63.6611 37.9875 177.4547 6 S 4.1795 8.0029 114.4223 59.2219 63.4141 175.3828 7 G 3.8794 8.2123 108.0960 45.5720 0.0000 173.0832 8 K 4.5847 7.4585 118.2691 53.6258 34.8778 175.7970 9 V 3.8816 8.1472 120.6741 62.2635 31.7296 174.3038 10 P 4.6345 0.0000 0.0000 62.5275 31.9287 176.8525 11 R 4.0965 8.8723 121.8667 58.9394 30.3467 177.2812 12 R 4.7091 8.3030 117.5696 53.2235 31.7571 172.3481 13 P 5.0155 0.0000 0.0000 62.7627 33.0358 176.0574 14 V 5.0126 8.9979 115.0039 59.6830 36.7574 173.8390 15 L 5.2713 8.9717 123.9582 53.4014 45.3322 175.1411 16 S 4.8244 8.9841 121.4784 57.0305 63.0324 173.2126 17 P 4.4679 0.0000 0.0000 64.9244 31.7823 177.9908 18 K 4.0941 7.9190 118.8023 59.4676 32.0010 178.3053 19 S 4.4514 8.2112 109.5883 57.8763 63.7027 173.7680 20 R 3.9018 7.6813 119.2241 57.9672 28.3606 175.8320 21 T 4.6922 7.6779 111.3094 61.7027 72.6474 173.8566 22 I 4.6887 7.9669 124.9501 61.0620 38.8826 174.9047 23 F 5.1506 9.1887 123.5431 55.2954 44.1260 173.9110 24 E 4.2336 8.9043 121.7414 56.0391 30.2967 177.0167 25 K 3.8650 8.9546 128.0765 60.3332 32.1825 179.1758 26 S 4.1230 8.0451 114.4212 61.3777 62.6463 176.6693 27 L 3.9684 7.8631 121.4205 57.6704 41.4837 179.0546 28 L 3.8359 8.0960 120.2948 58.2017 41.9448 178.8680 29 E 3.9331 8.4537 118.7583 59.1458 29.3092 179.0976 30 Q 3.8553 8.1864 119.8029 59.4205 29.0441 177.9950 31 Y 4.0650 7.4875 117.7452 61.1208 37.8773 178.9237 32 V 3.5826 8.0157 119.1536 65.9722 31.4192 178.2256 33 K 3.9524 8.2031 117.6150 59.4368 31.9295 178.5085 34 D 4.4959 7.9721 117.6704 56.5088 41.3354 177.4135 35 T 4.5806 8.0911 107.6951 60.1699 70.5826 175.0214 36 G 3.9560 8.2257 109.3373 45.9616 0.0000 172.5676 37 N 5.4323 7.8911 115.8278 50.5809 42.5960 173.5192 38 D 4.4738 9.0220 121.6460 53.7466 41.6663 175.5872 39 P 4.2493 0.0000 0.0000 64.4974 31.9852 177.4132 40 I 4.0130 8.3647 120.5583 63.5563 37.4005 176.8210 41 T 4.2405 8.0051 106.6130 60.5874 69.6942 174.2908 42 N 4.2136 8.2112 119.0218 54.2489 38.4521 173.5586 43 E 4.2966 7.7836 115.9129 55.3934 30.7953 174.6890 44 P 4.9055 0.0000 0.0000 62.6567 32.2247 175.7432 45 L 4.8262 8.7809 125.3729 53.9711 45.4926 175.3496 46 S 4.8011 9.1716 120.8385 56.3621 65.4315 175.2142 47 I 3.7144 8.2298 121.8774 64.6627 36.9682 178.6305 48 E 4.0893 7.5167 119.0430 58.8514 29.3795 177.9700 49 E 4.2021 7.7556 116.9826 58.0836 29.9611 177.2413 50 I 3.8129 7.2866 119.7251 61.4514 38.0682 176.0732 51 V 4.2083 8.6476 126.8016 61.2820 32.6412 174.6443 52 E 4.5263 8.7533 128.2628 56.3004 30.3212 176.4066 53 I 4.3723 8.0486 125.0760 59.6170 38.7101 175.9139 54 V 3.7398 8.3560 127.2523 61.7748 31.9866 174.0886 55 P 4.4834 0.0000 0.0000 62.3069 31.9997 176.5173 56 S 4.3036 8.4560 114.7778 59.0934 62.7161 174.5540 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 M 8.30 4.41 0.00 2.01 2.14 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.50 0.00 2 L 7.71 4.40 0.00 1.66 1.55 0.95 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 3 C 9.06 4.21 0.00 2.95 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 4 A 7.88 3.90 0.76 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 5 I 7.47 4.19 2.06 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.31 1.08 0.00 0.00 6 S 8.00 4.18 0.00 4.00 4.04 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.21 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 0.00 0.00 0.00 8 K 7.46 4.58 0.00 1.81 1.70 0.00 1.68 0.00 0.00 1.58 0.00 0.00 2.89 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.35 1.52 7.81 9 V 8.15 3.88 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 0.80 0.00 0.00 0.93 0.00 0.00 10 P 0.00 4.63 0.00 2.17 2.01 0.00 3.74 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.12 0.00 11 R 8.87 4.10 0.00 1.96 2.00 0.00 3.11 0.00 0.00 3.23 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.61 0.00 12 R 8.30 4.71 0.00 1.83 1.82 0.00 3.13 0.00 0.00 3.23 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 13 P 0.00 5.02 0.00 2.13 2.19 0.00 3.65 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.01 0.00 14 V 9.00 5.01 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.72 0.00 0.00 1.09 0.00 0.00 15 L 8.97 5.27 0.00 1.69 1.51 0.94 0.92 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 16 S 8.98 4.82 0.00 3.98 3.94 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 17 P 0.00 4.47 0.00 2.23 2.18 0.00 3.83 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.15 0.00 18 K 7.92 4.09 0.00 1.94 2.13 0.00 1.71 0.00 0.00 1.76 0.00 0.00 3.02 0.00 0.00 3.29 0.00 0.00 0.00 0.00 1.47 1.62 7.81 19 S 8.21 4.45 0.00 4.03 4.15 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.68 3.90 0.00 1.97 2.02 0.00 3.10 0.00 0.00 3.23 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 0.00 21 T 7.68 4.69 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.00 0.00 22 I 7.97 4.69 1.89 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 1.30 0.80 0.89 0.00 0.00 23 F 9.19 5.15 0.00 2.88 2.90 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 24 E 8.90 4.23 0.00 2.11 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.40 0.00 25 K 8.95 3.87 0.00 2.06 1.83 0.00 1.82 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.45 1.52 7.81 26 S 8.05 4.12 0.00 3.91 3.89 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 0.00 0.00 0.00 27 L 7.86 3.97 0.00 1.98 1.88 1.01 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.10 3.84 0.00 1.42 1.55 -0.01 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 29 E 8.45 3.93 0.00 2.02 1.96 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 2.31 2.50 0.00 30 Q 8.19 3.86 0.00 2.13 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.11 2.27 0.00 31 Y 7.49 4.07 0.00 3.07 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 V 8.02 3.58 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 1.05 0.00 0.00 0.90 0.00 0.00 33 K 8.20 3.95 0.00 1.75 1.84 0.00 1.73 0.00 0.00 1.61 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.46 1.59 7.81 34 D 7.97 4.50 0.00 2.69 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 35 T 8.09 4.58 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 1.30 0.00 0.00 36 G 8.23 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 0.00 0.00 0.00 37 N 7.89 5.43 0.00 2.73 2.64 0.00 0.00 6.66 8.08 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 38 D 9.02 4.47 0.00 2.66 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.25 0.00 1.57 0.99 0.00 3.54 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.40 0.00 40 I 8.36 4.01 2.07 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 1.56 0.94 0.92 0.00 0.00 41 T 8.01 4.24 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 42 N 8.21 4.21 0.00 2.85 2.91 0.00 0.00 7.18 6.98 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 43 E 7.78 4.30 0.00 2.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.29 0.00 44 P 0.00 4.91 0.00 1.93 1.99 0.00 3.72 0.00 0.00 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.93 0.00 45 L 8.78 4.83 0.00 1.52 1.45 0.90 0.69 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 46 S 9.17 4.80 0.00 4.16 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 47 I 8.23 3.71 1.86 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 1.40 1.58 0.90 0.00 0.00 48 E 7.52 4.09 0.00 2.12 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 0.00 2.34 2.32 0.00 49 E 7.76 4.20 0.00 2.17 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.27 0.00 50 I 7.29 3.81 1.99 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.61 0.92 0.00 0.00 51 V 8.65 4.21 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.95 0.00 0.00 52 E 8.75 4.53 0.00 1.91 1.88 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 2.33 2.35 0.00 53 I 8.05 4.37 2.04 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 1.13 0.71 0.92 0.00 0.00 54 V 8.36 3.74 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 0.80 0.00 0.00 0.94 0.00 0.00 55 P 0.00 4.48 0.00 2.08 1.98 0.00 3.74 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 56 S 8.46 4.30 0.00 3.86 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00