NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 E 4.3571 8.4449 120.2268 56.0651 30.7935 174.7374 4 K 4.4693 8.4166 122.6844 54.1386 35.0011 175.0498 5 R 4.3833 9.4375 125.2292 56.0616 32.4627 174.6876 6 R 4.7255 8.2017 118.4704 54.6200 34.5150 174.7840 7 D 4.8661 8.3497 118.7833 53.0423 41.5788 175.9227 8 N 4.7480 8.8438 115.6909 54.9344 40.4198 175.3679 9 R 4.3688 8.3216 116.3574 56.1726 29.0808 178.1505 10 G 4.1660 9.0529 109.2553 47.3375 0.0000 173.9278 11 R 4.3580 7.9347 119.6808 55.1936 32.1691 174.7827 12 I 4.5945 8.0400 119.1295 60.3899 39.9863 175.3344 13 L 4.4581 8.2133 126.9308 53.8541 42.7086 177.0087 14 K 4.4403 8.3964 121.5904 55.2765 33.8099 176.6254 15 T 3.8814 8.4430 118.7046 65.1660 69.1860 174.6309 16 G 4.2486 8.8944 112.9952 45.7421 0.0000 173.7840 17 E 4.7643 7.9371 117.8354 55.7610 31.2882 176.9615 18 S 4.8391 7.9563 113.1552 58.8025 68.1941 174.8148 19 Q 4.8066 8.6828 116.3421 55.4081 31.2275 175.8434 20 R 4.4108 8.0953 124.1770 56.3176 31.4996 176.1606 21 K 4.2339 8.5988 112.4924 58.5771 32.8206 177.6856 22 D 4.5880 8.0872 117.3697 54.2198 40.9447 177.8976 23 G 4.0927 7.7260 108.6867 45.4019 0.0000 174.7054 24 R 3.3329 6.8864 115.9771 55.8682 30.7429 176.1752 25 Y 4.7683 8.0636 118.3714 58.0967 39.7805 174.5440 26 L 4.4942 9.0670 123.4878 53.6882 46.1930 174.1934 27 Y 4.9375 8.5528 127.3584 55.8505 40.8329 173.8322 28 K 4.4684 8.0177 128.9576 54.4165 33.7195 175.5332 29 Y 4.6044 7.1373 123.7003 55.5759 41.3608 173.6958 30 I 3.9500 8.4017 125.4115 61.0348 37.9526 175.9480 31 D 4.9098 8.5974 127.0800 52.5022 40.6794 177.2216 32 S 4.3739 8.6829 110.9224 59.7050 62.2342 175.1829 33 F 4.2899 8.3738 121.0505 57.5371 39.6760 176.9353 34 G 4.0808 9.2022 108.0393 44.9221 0.0000 172.6180 35 E 4.5883 7.8910 116.7235 53.4804 31.7824 173.1848 36 P 4.1644 0.0000 0.0000 62.6485 32.7222 175.3311 37 Q 4.4610 7.8537 122.4925 54.2895 32.1162 173.8736 38 F 4.5611 8.9164 124.5665 55.9440 41.1545 175.3214 39 V 4.4745 7.8628 121.6008 61.5348 34.0919 174.1333 40 Y 5.0293 8.5036 125.0549 56.7674 40.6258 174.4447 41 S 4.5967 7.4725 113.5304 58.7275 66.3868 177.1073 42 W 4.5269 9.2052 120.7399 57.0826 31.5305 176.5629 43 K 4.6917 7.8820 118.1802 54.8978 32.9859 177.5278 44 L 3.6772 8.7824 125.9173 57.1883 42.5147 176.8377 45 V 4.8803 7.5776 108.8267 58.0424 35.9500 175.3018 46 A 4.6734 8.3072 125.1447 51.9928 16.0301 176.8611 47 T 4.7338 7.3233 114.9209 64.0517 75.9324 175.5515 48 D 4.7678 7.6153 120.4350 53.9980 42.1076 173.7456 49 R 4.7876 8.0744 118.8713 56.4718 33.0786 174.4531 50 V 4.2075 8.2775 111.4970 60.4428 35.7516 171.8771 51 P 3.9182 0.0000 0.0000 62.5615 31.6658 175.5933 52 A 4.0573 8.3429 125.2508 53.9951 18.6680 177.3514 53 G 3.9757 8.8813 108.8872 45.1564 0.0000 174.2433 54 K 4.3004 7.1038 117.9710 55.2946 33.0949 176.5833 55 R 4.2334 8.4130 121.0766 55.3071 30.7084 176.6846 56 D 4.5301 8.6248 122.3196 54.0289 39.8560 175.2812 57 A 4.4359 7.8529 120.6558 51.3743 21.6069 176.1402 58 I 4.1123 8.2122 114.1832 60.0779 38.8150 175.8241 59 S 4.5339 8.3380 115.0783 57.6049 63.9047 174.7944 60 L 3.9105 8.4733 124.8091 58.9254 41.7055 179.8874 61 R 4.0043 7.5576 116.5353 59.0555 29.6571 178.8072 62 E 4.0248 8.8815 119.0966 58.8882 29.7628 179.1964 63 K 4.1016 7.7822 118.1087 59.6076 32.3395 178.9598 64 I 3.4452 8.0315 120.1534 64.6189 36.9852 178.0896 65 A 3.9333 7.7455 120.6565 55.3419 17.5843 179.6144 66 E 3.9396 8.5312 117.4532 59.5047 29.3488 179.4954 67 L 3.7482 7.6326 117.6148 57.5679 41.7424 178.9991 68 Q 4.1334 7.8950 117.5776 57.4143 28.9484 177.8811 69 K 3.9486 8.2861 118.7912 57.4843 31.5242 176.3810 70 D 4.8301 6.0500 120.7657 55.8063 47.3800 174.2577 71 I 4.1086 7.4855 122.1190 61.3421 37.9902 173.8477 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 3 E 8.44 4.36 0.00 1.98 1.98 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 2.21 2.34 0.00 4 K 8.42 4.47 0.00 1.64 1.67 0.00 1.63 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.32 1.60 7.81 5 R 9.44 4.38 0.00 1.78 1.88 0.00 3.07 0.00 0.00 3.35 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.67 0.00 6 R 8.20 4.73 0.00 1.66 1.96 0.00 3.20 0.00 0.00 3.37 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 7 D 8.35 4.87 0.00 3.06 2.95 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 8 N 8.84 4.75 0.00 2.77 2.93 0.00 0.00 6.62 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 R 8.32 4.37 0.00 2.17 1.40 0.00 3.38 0.00 0.00 3.27 7.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 10 G 9.05 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 0.00 0.00 0.00 0.00 11 R 7.93 4.36 0.00 2.07 1.92 0.00 3.15 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 12 I 8.04 4.59 1.86 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 1.35 0.87 0.91 0.00 0.00 13 L 8.21 4.46 0.00 1.57 1.58 1.09 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 14 K 8.40 4.44 0.00 1.73 1.71 0.00 1.78 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.37 7.81 15 T 8.44 3.88 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 16 G 8.89 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 0.00 0.00 0.00 0.00 17 E 7.94 4.76 0.00 2.04 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 2.21 2.28 0.00 18 S 7.96 4.84 0.00 3.86 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 19 Q 8.68 4.81 0.00 1.94 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.33 7.11 0.00 0.00 0.00 0.00 0.00 2.26 2.36 0.00 20 R 8.10 4.41 0.00 1.89 1.90 0.00 3.50 0.00 0.00 3.48 7.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.72 0.00 21 K 8.60 4.23 0.00 1.89 1.86 0.00 1.74 0.00 0.00 1.85 0.00 0.00 2.89 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.48 7.81 22 D 8.09 4.59 0.00 2.67 2.89 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 23 G 7.73 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 24 R 6.89 3.33 0.00 0.74 0.66 0.00 2.67 0.00 0.00 2.84 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.41 0.00 25 Y 8.06 4.77 0.00 2.99 2.85 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 0.00 0.00 0.00 0.00 26 L 9.07 4.49 0.00 1.55 1.37 0.18 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 27 Y 8.55 4.94 0.00 3.04 2.82 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 28 K 8.02 4.47 0.00 1.22 1.30 0.00 1.39 0.00 0.00 1.38 0.00 0.00 2.90 0.00 0.00 2.74 0.00 0.00 0.00 0.00 0.91 0.21 7.81 29 Y 7.14 4.60 0.00 2.96 2.22 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 0.00 30 I 8.40 3.95 1.88 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.78 0.91 0.00 0.00 31 D 8.60 4.91 0.00 3.14 3.08 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 0.00 0.00 0.00 0.00 32 S 8.68 4.37 0.00 3.71 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 33 F 8.37 4.29 0.00 3.32 3.27 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 34 G 9.20 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 E 7.89 4.59 0.00 1.89 1.90 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 2.24 2.55 0.00 36 P 0.00 4.16 0.00 1.96 1.94 0.00 3.60 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.07 0.00 37 Q 7.85 4.46 0.00 1.61 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.79 0.00 0.00 0.00 0.00 0.00 2.19 2.22 0.00 38 F 8.92 4.56 0.00 2.89 2.92 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 0.00 0.00 0.00 39 V 7.86 4.47 2.29 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 1.05 0.00 0.00 1.24 0.00 0.00 40 Y 8.50 5.03 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 41 S 7.47 4.60 0.00 4.02 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 42 W 9.21 4.53 0.00 3.36 3.22 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 0.00 43 K 7.88 4.69 0.00 2.05 2.01 0.00 1.74 0.00 0.00 1.85 0.00 0.00 2.94 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.65 1.56 7.81 44 L 8.78 3.68 0.00 0.90 1.50 0.36 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 45 V 7.58 4.88 2.05 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 0.99 0.00 0.00 1.00 0.00 0.00 46 A 8.31 4.67 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.32 4.73 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 48 D 7.62 4.77 0.00 2.70 2.76 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 49 R 8.07 4.79 0.00 1.75 1.83 0.00 3.40 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.56 0.00 50 V 8.28 4.21 1.86 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 0.83 0.00 0.00 0.89 0.00 0.00 51 P 0.00 3.92 0.00 1.74 1.80 0.00 2.98 0.00 0.00 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.90 0.00 52 A 8.34 4.06 1.19 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 53 G 8.88 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 0.00 0.00 0.00 54 K 7.10 4.30 0.00 1.60 1.45 0.00 1.42 0.00 0.00 1.75 0.00 0.00 2.38 0.00 0.00 2.62 0.00 0.00 0.00 0.00 0.30 1.06 7.81 55 R 8.41 4.23 0.00 1.90 1.93 0.00 3.25 0.00 0.00 3.30 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.68 0.00 56 D 8.62 4.53 0.00 2.80 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 57 A 7.85 4.44 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 58 I 8.21 4.11 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.66 0.94 0.00 0.00 59 S 8.34 4.53 0.00 4.22 4.08 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 0.00 0.00 0.00 0.00 60 L 8.47 3.91 0.00 1.77 1.63 1.01 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 61 R 7.56 4.00 0.00 1.94 1.88 0.00 3.23 0.00 0.00 3.03 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.80 0.00 62 E 8.88 4.02 0.00 1.98 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 2.32 2.49 0.00 63 K 7.78 4.10 0.00 1.93 1.88 0.00 1.76 0.00 0.00 1.89 0.00 0.00 2.99 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.56 1.55 7.81 64 I 8.03 3.45 1.67 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.16 0.61 0.00 0.00 65 A 7.75 3.93 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.53 3.94 0.00 2.13 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 0.00 2.32 2.55 0.00 67 L 7.63 3.75 0.00 1.48 1.44 0.73 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 68 Q 7.89 4.13 0.00 2.09 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.93 0.00 0.00 0.00 0.00 0.00 2.31 2.44 0.00 69 K 8.29 3.95 0.00 1.81 1.59 0.00 1.83 0.00 0.00 1.61 0.00 0.00 2.96 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.47 7.81 70 D 6.05 4.83 0.00 2.45 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 71 I 7.49 4.11 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.87 0.92 0.00 0.00