NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 20 M 4.3718 8.3044 120.3462 55.0574 32.8493 174.5277 21 K 3.9065 8.4476 128.2943 54.3815 33.0069 174.7327 22 T 4.3610 8.7919 114.4668 60.8942 70.8237 172.4394 23 E 4.9701 6.8773 119.8644 55.0326 34.0769 175.2914 24 W 5.0718 9.0915 120.8314 54.1947 29.6290 174.5432 25 P 4.3355 0.0000 0.0000 65.5386 31.3028 179.1257 26 E 4.1631 8.2565 115.2822 58.1144 29.7700 177.1550 27 L 4.4245 8.0808 119.4104 54.5953 42.2614 176.5748 28 V 3.8502 7.4827 120.2894 64.3104 31.6979 176.2815 29 G 3.9767 9.2447 116.3054 45.1798 0.0000 173.6066 30 K 4.3496 7.7901 119.6869 55.2317 33.4384 176.5890 31 S 4.7485 8.1747 115.8024 57.8522 65.2219 175.4965 32 V 3.5008 8.1994 121.0863 66.0255 30.8133 177.7404 33 A 3.9266 7.9880 119.7719 55.2185 17.8859 179.3500 34 A 3.9045 8.0234 118.9556 55.1298 18.4175 179.6756 35 A 3.9189 8.0622 119.3048 55.3077 18.3880 179.9527 36 K 3.7135 8.0687 117.0055 59.4135 31.8573 179.3431 37 K 3.8119 7.4013 118.2485 59.4810 32.4334 178.7661 38 V 3.7140 7.3630 117.0591 65.9647 31.5490 178.0308 39 I 2.9481 7.4772 119.5807 64.1795 36.8026 178.2572 40 L 4.4409 8.0402 118.9700 56.8503 41.1391 179.3810 41 Q 4.0481 7.5296 117.6894 58.8123 28.8679 177.5961 42 D 4.8067 8.0326 118.5406 55.7115 42.5596 176.6125 43 K 4.6103 8.6024 121.0003 53.0507 32.3223 174.1005 44 P 4.6252 0.0000 0.0000 64.0757 31.3991 177.8194 45 E 4.5445 7.9224 116.0694 55.7426 29.8499 175.5492 46 A 4.2372 7.7461 121.0615 52.2381 19.3448 178.3123 47 Q 4.2539 9.2473 123.8026 55.0369 30.0283 174.2577 48 I 4.7985 8.1317 127.8942 59.7766 38.7449 175.3665 49 I 4.4799 8.2391 127.7499 59.3100 40.2476 174.6656 50 V 4.6808 8.2201 125.4537 61.1902 33.4134 174.6835 51 L 4.8629 8.5729 126.3112 52.2204 46.7148 174.0018 52 P 4.8982 0.0000 0.0000 62.2122 32.5287 176.5375 53 V 3.9678 8.7263 124.4373 63.5171 31.6539 176.7036 54 G 3.9441 8.6734 111.0566 45.4342 0.0000 173.9591 55 T 3.9607 7.4285 116.8229 63.6110 68.8658 174.0060 56 I 3.9571 8.3408 127.4060 61.1494 37.6638 175.7235 57 V 4.5297 8.1514 117.8404 59.4008 34.8381 175.0837 58 T 4.3277 8.2786 114.1259 61.9459 69.8525 175.1897 59 M 4.4361 8.3737 118.1285 54.3362 31.7585 175.4600 60 E 4.0913 8.0486 116.8180 57.6913 30.1206 175.6647 61 Y 4.4014 8.5480 122.9293 56.1073 39.9348 174.9556 62 R 4.3338 7.5348 126.5898 54.0676 31.3299 176.4202 63 I 3.5842 8.1034 124.2451 63.0266 38.4806 176.5298 64 D 4.4945 7.9451 119.0624 54.7714 40.2926 175.6691 65 R 4.9430 7.5720 120.6556 54.9169 32.5864 175.5280 66 V 4.8074 8.6728 124.4681 61.3355 34.4266 174.2899 67 R 4.5993 8.6282 127.3453 55.2217 31.5096 176.0666 68 L 4.5097 8.8865 124.0167 53.0735 44.1203 175.5232 69 F 5.0784 8.7050 123.7534 56.5062 40.4817 175.5766 70 V 5.0136 8.7775 117.5829 59.6234 35.2583 175.6080 71 D 4.9252 8.6713 123.1367 52.1544 41.8569 177.0553 72 K 4.1550 8.7726 116.5073 58.3848 32.0446 177.7718 73 L 4.3752 8.0048 117.5456 53.9812 42.0051 175.8271 74 D 4.5320 8.1409 117.2060 55.2569 40.0888 173.0071 75 N 5.1107 8.2296 113.7751 50.5077 40.9063 174.6643 76 I 4.0800 8.8434 122.2209 61.9205 37.3606 176.8967 77 A 4.6034 9.1515 128.3018 52.4268 20.1817 176.3694 78 Q 4.6135 7.7203 112.6618 53.4850 32.8806 174.7939 79 V 3.7952 8.3858 119.9451 62.8053 32.0237 174.0427 80 P 4.8109 0.0000 0.0000 62.8096 32.3978 175.6049 81 R 5.3758 8.5152 118.8751 54.5161 32.6578 174.8437 82 V 4.0075 8.8782 121.7436 62.0466 32.3794 176.3440 83 G 3.2058 8.4329 115.7525 45.8480 0.0000 172.1666 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 20 M 8.30 4.37 0.00 2.00 2.09 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.54 0.00 21 K 8.45 3.91 0.00 1.69 1.53 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.17 0.00 0.00 2.61 0.00 0.00 0.00 0.00 0.49 1.06 7.81 22 T 8.79 4.36 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 1.21 0.00 0.00 23 E 6.88 4.97 0.00 1.74 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 2.22 2.25 0.00 24 W 9.09 5.07 0.00 3.37 2.98 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 25 P 0.00 4.34 0.00 2.24 2.35 0.00 3.75 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 1.96 0.00 26 E 8.26 4.16 0.00 2.15 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 0.00 2.39 2.37 0.00 27 L 8.08 4.42 0.00 1.92 1.75 0.84 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 28 V 7.48 3.85 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 0.00 0.00 0.98 0.00 0.00 29 G 9.24 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 30 K 7.79 4.35 0.00 1.93 1.73 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.53 7.81 31 S 8.17 4.75 0.00 4.03 3.99 0.00 0.00 0.00 0.00 0.00 0.00 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 8.20 3.50 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 0.98 0.00 0.00 0.94 0.00 0.00 33 A 7.99 3.93 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 34 A 8.02 3.90 1.31 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 0.00 0.00 0.00 0.00 0.00 0.00 35 A 8.06 3.92 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 36 K 8.07 3.71 0.00 1.74 1.78 0.00 1.62 0.00 0.00 1.50 0.00 0.00 2.82 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.35 1.58 7.81 37 K 7.40 3.81 0.00 1.86 1.91 0.00 1.77 0.00 0.00 1.61 0.00 0.00 2.96 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.42 7.81 38 V 7.36 3.71 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 1.03 0.00 0.00 0.98 0.00 0.00 39 I 7.48 2.95 1.44 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.33 0.26 0.00 0.00 40 L 8.04 4.44 0.00 1.67 1.66 0.88 1.07 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 41 Q 7.53 4.05 0.00 2.24 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 7.00 0.00 0.00 0.00 0.00 0.00 2.51 2.54 0.00 42 D 8.03 4.81 0.00 3.15 3.11 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 0.00 0.00 0.00 0.00 43 K 8.60 4.61 0.00 1.88 1.79 0.00 1.89 0.00 0.00 1.81 0.00 0.00 3.00 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.36 1.44 7.81 44 P 0.00 4.63 0.00 2.21 2.19 0.00 3.43 0.00 0.00 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.98 0.00 45 E 7.92 4.54 0.00 1.96 1.97 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 2.22 2.28 0.00 46 A 7.75 4.24 1.23 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 0.00 0.00 0.00 47 Q 9.25 4.25 0.00 2.10 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.73 0.00 0.00 0.00 0.00 0.00 2.25 2.31 0.00 48 I 8.13 4.80 1.78 0.00 0.00 0.70 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 0.62 0.79 0.00 0.00 49 I 8.24 4.48 1.75 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.91 0.80 0.00 0.00 50 V 8.22 4.68 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 0.80 0.00 0.00 0.85 0.00 0.00 51 L 8.57 4.86 0.00 1.29 1.51 0.86 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.90 0.00 2.12 2.00 0.00 3.65 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.11 0.00 53 V 8.73 3.97 2.19 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 0.72 0.00 0.00 0.91 0.00 0.00 54 G 8.67 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 0.00 0.00 0.00 55 T 7.43 3.96 4.49 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 56 I 8.34 3.96 1.89 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.74 0.92 0.00 0.00 57 V 8.15 4.53 2.19 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 1.02 0.00 0.00 1.05 0.00 0.00 58 T 8.28 4.33 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 1.23 0.00 0.00 59 M 8.37 4.44 0.00 2.06 1.99 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.09 0.00 60 E 8.05 4.09 0.00 2.08 2.03 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 2.30 2.40 0.00 61 Y 8.55 4.40 0.00 2.96 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 62 R 7.53 4.33 0.00 1.70 1.90 0.00 3.31 0.00 0.00 3.24 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 63 I 8.10 3.58 1.96 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 1.53 0.88 0.93 0.00 0.00 64 D 7.95 4.49 0.00 2.84 2.88 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 65 R 7.57 4.94 0.00 1.88 1.96 0.00 2.97 0.00 0.00 3.04 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.61 0.00 66 V 8.67 4.81 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 0.83 0.00 0.00 0.96 0.00 0.00 67 R 8.63 4.60 0.00 1.53 1.07 0.00 3.31 0.00 0.00 3.12 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.57 0.00 68 L 8.89 4.51 0.00 1.40 1.50 0.82 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 69 F 8.70 5.08 0.00 3.02 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 70 V 8.78 5.01 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 0.71 0.00 0.00 0.98 0.00 0.00 71 D 8.67 4.93 0.00 2.80 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 72 K 8.77 4.15 0.00 1.78 1.91 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.46 1.41 7.81 73 L 8.00 4.38 0.00 1.80 1.69 0.93 1.04 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 74 D 8.14 4.53 0.00 2.79 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 75 N 8.23 5.11 0.00 2.79 2.82 0.00 0.00 7.06 6.73 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 76 I 8.84 4.08 2.08 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.93 0.99 0.00 0.00 77 A 9.15 4.60 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 78 Q 7.72 4.61 0.00 2.11 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.89 0.00 0.00 0.00 0.00 0.00 2.23 2.32 0.00 79 V 8.39 3.80 2.15 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 0.88 0.00 0.00 0.98 0.00 0.00 80 P 0.00 4.81 0.00 2.35 2.01 0.00 3.89 0.00 0.00 4.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.16 0.00 81 R 8.52 5.38 0.00 1.92 1.95 0.00 3.15 0.00 0.00 3.24 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.76 0.00 82 V 8.88 4.01 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 1.20 0.00 0.00 83 G 8.43 3.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00