NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 I 4.2599 7.8833 114.2838 60.2946 39.2257 176.2175 3 E 3.7504 8.5554 120.1057 58.6071 29.2762 178.0023 4 K 4.0259 8.8565 120.1424 58.9255 32.8107 177.6671 5 D 4.5882 8.2246 118.8744 56.2783 40.9083 178.8314 6 V 3.6998 7.6696 118.8859 65.8534 31.6767 177.7302 7 V 3.5698 7.9966 118.1286 66.3570 31.2680 178.0921 8 Q 4.0357 7.6809 116.7042 58.9429 28.5447 178.7625 9 I 3.7716 7.7651 120.6264 64.5038 37.3329 178.5402 10 L 4.0349 8.4238 122.5573 58.2157 41.3660 180.4439 11 K 4.0538 8.2718 123.5715 59.6560 31.6609 181.4927 12 A 4.4531 7.9295 123.5086 54.4511 18.3043 179.9119 13 V 3.7129 7.8614 116.9392 66.2049 31.3925 178.2422 14 S 4.5172 7.8430 111.5374 60.7020 62.9146 175.8111 15 E 4.0861 8.1652 123.0517 59.2796 28.9419 178.9773 16 F 4.2101 8.0763 117.2628 59.0268 40.0691 175.6115 17 Y 4.8406 7.9813 115.3625 55.3681 37.6770 173.3074 18 P 4.4182 0.0000 0.0000 64.0759 32.3682 177.7336 19 G 4.0996 9.1347 110.8095 45.6703 0.0000 174.0218 20 R 4.5590 7.9797 116.1735 55.7864 31.0247 175.8137 21 F 4.5570 8.1827 122.3995 57.7462 40.5469 174.8309 22 Q 4.2556 7.8268 126.8140 52.7029 29.3957 169.2413 23 P 4.0949 0.0000 0.0000 62.7394 31.9384 178.3793 24 D 4.2318 8.4349 120.4771 55.3237 40.2207 175.0387 25 D 4.6226 7.4249 116.7149 52.0233 42.1663 174.9366 26 L 3.8813 8.4805 128.8076 58.2061 42.3396 178.8194 27 K 4.0425 8.0538 123.1964 59.8727 31.7948 180.9509 28 G 3.8162 8.4030 107.2038 47.8325 0.0000 176.0604 29 T 3.8730 8.0576 118.2136 66.2354 68.4768 176.8631 30 V 3.6154 8.1645 123.0545 66.7051 31.3170 178.9174 31 K 4.0719 7.9302 121.8187 59.6076 31.9027 180.5362 32 A 4.4381 8.0662 121.4817 55.0992 18.4281 179.8929 33 W 4.2257 8.7929 117.7505 60.0991 28.9414 178.1798 34 H 4.4685 8.5183 117.9100 58.9181 29.0167 177.4375 35 R 3.9836 7.7762 118.8165 58.3716 29.7857 178.3671 36 V 4.0272 7.5885 117.3478 65.1954 32.2652 177.5754 37 L 4.3182 8.3576 117.6705 56.4779 41.1959 178.8879 38 A 4.0842 7.6065 120.7789 54.7294 18.2925 178.4166 39 E 4.2114 7.6960 114.3631 55.8875 30.0050 175.6215 40 Y 4.6922 7.2640 116.3779 55.8808 41.6513 174.9207 41 E 4.4340 8.5042 121.1206 55.2510 29.5940 177.0519 42 L 3.9898 8.8223 125.5793 58.5531 42.1737 179.2526 43 E 4.3047 8.1793 115.9390 59.2707 30.0540 178.2444 44 E 4.1381 7.9490 119.4906 59.3399 30.0088 179.8856 45 I 3.8287 7.5560 118.6167 61.5138 36.5341 177.8273 *47 N 4.7479 8.3024 119.8881 53.5343 40.6076 176.8581 48 N 4.4174 8.1338 115.4856 55.9901 38.4109 177.2372 49 L 3.9540 8.0986 121.9476 58.3237 42.0432 179.1562 50 T 3.6974 7.8803 115.1405 66.8777 68.2987 176.2093 51 D 4.3456 7.6887 118.8825 57.4116 40.9654 178.0146 52 Y 4.0158 8.0023 120.0379 60.5461 38.6185 177.6862 53 A 4.1563 7.9558 122.1122 54.0463 18.3381 179.3647 54 K 4.0423 7.5070 116.8251 58.7290 32.0887 178.1307 55 V 4.3337 7.1617 108.7059 60.4376 33.0586 174.7236 56 N 4.8345 7.6646 117.5500 51.1016 40.8673 174.7084 57 K 4.1333 8.4827 121.8101 58.0634 33.4534 176.7923 58 F 5.0073 7.4481 117.6714 54.7079 41.0522 173.7514 59 P 3.3444 0.0000 0.0000 61.6173 31.7254 174.7641 60 P 4.3660 0.0000 0.0000 61.9508 32.3258 175.9264 61 T 4.4871 8.3994 110.8326 59.8523 70.8294 176.1605 62 V 2.6082 7.0562 120.2244 64.1377 31.1835 178.4751 63 S 4.0313 6.9206 114.6236 60.4190 63.0438 175.0489 64 D 4.3896 7.5420 119.9131 56.1514 40.6716 176.8433 65 L 4.3938 7.2241 117.4591 54.4445 41.5802 176.9958 66 L 4.1267 7.5986 120.9512 55.5029 42.7820 177.2978 67 K 4.1821 7.6230 124.4129 54.8056 32.5822 181.1705 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 2 I 7.88 4.26 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 1.45 0.63 0.94 0.00 0.00 3 E 8.56 3.75 0.00 2.05 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 2.23 2.00 0.00 4 K 8.86 4.03 0.00 1.82 1.82 0.00 1.71 0.00 0.00 1.83 0.00 0.00 2.96 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.52 1.54 7.81 5 D 8.22 4.59 0.00 2.93 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.67 3.70 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 1.12 0.00 0.00 7 V 8.00 3.57 2.25 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 0.98 0.00 0.00 0.96 0.00 0.00 8 Q 7.68 4.04 0.00 2.48 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.58 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 9 I 7.77 3.77 2.13 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.94 1.08 0.00 0.00 10 L 8.42 4.03 0.00 1.77 1.71 0.65 0.02 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 11 K 8.27 4.05 0.00 1.78 1.82 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.33 7.81 12 A 7.93 4.45 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 V 7.86 3.71 1.81 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 0.07 0.00 0.00 0.90 0.00 0.00 14 S 7.84 4.52 0.00 4.32 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.17 4.09 0.00 2.05 1.81 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 2.26 2.43 0.00 16 F 8.08 4.21 0.00 3.13 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 Y 7.98 4.84 0.00 3.17 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 P 0.00 4.42 0.00 2.08 2.04 0.00 3.76 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 2.04 2.10 0.00 19 G 9.13 4.10 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 20 R 7.98 4.56 0.00 2.04 2.12 0.00 3.36 0.00 0.00 3.37 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 21 F 8.18 4.56 0.00 2.95 3.03 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 22 Q 7.83 4.26 0.00 2.06 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.66 0.00 0.00 0.00 0.00 0.00 2.18 1.95 0.00 23 P 0.00 4.09 0.00 1.94 1.73 0.00 3.22 0.00 0.00 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.29 0.00 24 D 8.43 4.23 0.00 2.70 2.58 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 0.00 0.00 0.00 0.00 25 D 7.42 4.62 0.00 2.42 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 8.48 3.88 0.00 1.68 1.59 0.89 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 27 K 8.05 4.04 0.00 1.80 1.81 0.00 1.85 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.45 1.08 7.81 28 G 8.40 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 0.00 0.00 0.00 29 T 8.06 3.87 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 30 V 8.16 3.62 2.24 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 0.99 0.00 0.00 0.94 0.00 0.00 31 K 7.93 4.07 0.00 1.91 1.71 0.00 1.86 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.74 0.00 0.00 0.00 0.00 1.39 1.33 7.81 32 A 8.07 4.44 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.79 4.23 0.00 3.37 3.34 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 34 H 8.52 4.47 0.00 3.36 3.58 0.00 5.59 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 R 7.78 3.98 0.00 2.02 2.01 0.00 3.25 0.00 0.00 3.18 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.90 0.00 36 V 7.59 4.03 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 0.98 0.00 0.00 0.87 0.00 0.00 37 L 8.36 4.32 0.00 1.82 1.81 1.12 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.61 4.08 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 39 E 7.70 4.21 0.00 1.66 1.59 0.00 0.00 0.00 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 2.29 0.00 40 Y 7.26 4.69 0.00 2.96 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 41 E 8.50 4.43 0.00 2.05 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 2.38 2.25 0.00 42 L 8.82 3.99 0.00 1.76 1.72 0.97 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 43 E 8.18 4.30 0.00 2.03 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 2.34 2.27 0.00 44 E 7.95 4.14 0.00 2.14 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 0.00 2.35 2.32 0.00 45 I 7.56 3.83 1.91 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.04 0.89 0.00 0.00 *47 N 8.30 4.75 0.00 2.98 2.93 0.00 0.00 7.02 6.92 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 48 N 8.13 4.42 0.00 2.91 2.85 0.00 0.00 6.62 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 L 8.10 3.95 0.00 1.89 1.73 0.94 0.82 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 50 T 7.88 3.70 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 51 D 7.69 4.35 0.00 2.65 2.73 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 Y 8.00 4.02 0.00 3.14 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 53 A 7.96 4.16 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.51 4.04 0.00 1.80 1.82 0.00 1.61 0.00 0.00 1.68 0.00 0.00 3.00 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.56 7.81 55 V 7.16 4.33 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 0.63 0.00 0.00 0.76 0.00 0.00 56 N 7.66 4.83 0.00 2.05 2.40 0.00 0.00 7.06 7.61 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 57 K 8.48 4.13 0.00 1.47 1.73 0.00 1.08 0.00 0.00 1.46 0.00 0.00 2.79 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.07 0.43 7.81 58 F 7.45 5.01 0.00 3.10 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 59 P 0.00 3.34 0.00 2.07 1.61 0.00 3.81 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 2.30 1.91 0.00 60 P 0.00 4.37 0.00 1.60 0.49 0.00 2.98 0.00 0.00 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.53 0.00 61 T 8.40 4.49 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 1.22 0.00 0.00 62 V 7.06 2.61 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.43 0.00 0.00 63 S 6.92 4.03 0.00 4.07 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 64 D 7.54 4.39 0.00 2.51 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 65 L 7.22 4.39 0.00 1.39 1.54 0.86 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 66 L 7.60 4.13 0.00 1.41 1.33 0.64 -0.05 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 67 K 7.62 4.18 0.00 1.71 1.49 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.26 1.00 7.81 * Residues marked with a * may have inaccurate shift predictions.