NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3009 8.1733 121.7948 56.5066 34.6318 177.4241 2 S 4.0399 8.2218 114.4925 60.9934 62.7373 174.2554 3 P 4.4132 0.0000 0.0000 65.9108 31.4774 178.1711 4 E 3.9480 8.1776 116.4788 59.3131 29.4634 178.6852 5 E 3.9652 8.4983 119.6082 59.5829 29.7524 179.0012 6 L 4.3098 8.6543 119.2672 57.5367 41.6930 179.3827 7 K 3.6415 8.7402 120.3147 59.2785 31.9925 178.8380 8 G 3.6387 8.4216 106.2780 48.3259 0.0000 174.9731 9 I 3.7360 8.2313 123.1183 64.0988 37.1896 177.7227 10 F 3.6725 8.8912 121.1123 61.5584 39.1496 177.1406 11 E 3.9419 8.7606 118.7135 59.2860 29.2367 178.9132 12 K 3.8208 8.0046 117.2280 59.6320 32.3665 178.5919 13 Y 3.9604 8.1669 116.8622 60.9584 37.7630 178.2310 14 A 3.9463 8.2630 123.0482 54.7416 18.3026 179.2964 15 A 3.8860 8.1939 119.0992 55.6423 18.0262 179.9138 16 K 3.8733 7.8707 116.0336 59.3244 32.0625 177.5950 17 E 4.3053 8.1566 117.3231 56.2632 29.2055 176.9705 18 G 4.0322 8.1853 113.1382 45.9713 0.0000 174.0239 19 D 4.3114 7.9056 123.2706 53.2306 41.0368 174.7013 20 P 4.4222 0.0000 0.0000 64.5396 31.7773 176.4669 21 N 5.3905 8.8148 117.1625 52.3076 38.4562 173.7253 22 Q 5.1300 7.9243 116.3069 55.5094 33.8816 173.2863 23 L 4.8119 8.9451 123.8403 52.8661 43.8414 176.8094 24 S 4.7172 8.7864 120.3279 58.1416 63.9858 175.7603 25 K 3.1887 8.3533 121.8891 59.8422 31.5810 179.0988 26 E 3.9697 7.9941 117.9272 59.2971 29.3487 178.9759 27 E 3.9484 7.9963 118.8941 59.0239 29.7831 178.2406 28 L 4.0260 8.4754 120.8075 58.1671 42.2582 178.4625 29 K 3.8440 8.5317 119.7814 59.7383 32.0376 178.1532 30 L 3.9168 8.2746 120.5267 58.0229 42.0429 178.5663 31 L 2.6650 7.8447 120.3726 57.9217 41.8473 178.8662 32 L 4.1707 8.1851 119.1160 57.8863 41.3090 179.6848 33 Q 3.9972 8.3483 117.3549 59.2995 28.7973 178.7969 34 T 4.0154 7.6695 115.0376 66.8360 68.6620 176.4966 35 E 3.9054 8.1100 119.2438 57.9622 30.9355 177.5418 36 F 5.2179 7.9424 115.9971 55.1785 39.5801 173.7085 37 P 4.2832 0.0000 0.0000 65.3560 32.0001 178.0391 38 S 4.5714 7.9863 110.9365 58.8993 64.2441 175.8706 39 L 3.9539 8.2195 123.5564 57.8573 41.8440 178.1411 40 L 3.9718 7.9681 117.2912 56.5586 40.2052 176.3018 41 K 4.1040 8.3108 123.1317 56.4553 32.4083 175.1278 42 G 4.2116 7.9188 105.5131 44.4955 0.0000 173.2563 43 M 3.8366 8.8751 124.7900 58.7264 32.4981 178.8356 44 S 4.1200 8.4210 114.2850 62.4324 62.9086 176.8940 45 T 4.0242 8.3220 118.2429 66.4944 68.1063 175.8213 46 L 4.0425 8.2046 122.8717 58.3418 41.8234 178.3985 47 D 4.3354 8.2956 117.6947 57.5554 41.0940 178.2936 48 E 3.9477 8.0892 118.1769 59.3242 29.6665 178.6254 49 L 3.9237 8.3550 120.6736 58.4027 42.1472 178.7678 50 F 3.9283 8.7541 120.5766 61.2280 39.1276 176.5414 51 E 4.0328 8.3920 118.0432 59.3191 29.4674 178.3180 52 E 4.0116 8.2784 118.3194 59.2494 29.8968 177.9396 53 L 3.9323 7.9856 119.2018 58.0572 42.7891 178.8321 54 D 4.4534 8.2289 118.0325 53.3993 40.8420 177.9239 55 K 3.7629 7.9949 121.5280 59.5549 32.7156 177.2684 56 A 4.1891 8.8572 120.4328 54.9385 18.7170 179.0624 57 G 3.7402 8.0700 102.7035 46.2435 0.0000 173.6349 58 D 4.8010 8.6931 123.7819 55.2650 41.4193 175.1164 59 G 3.9063 8.2071 105.4468 47.7331 0.0000 173.3825 60 E 5.1651 7.9909 118.1283 53.9713 33.2363 175.7429 61 V 4.2735 9.1116 124.9281 61.9717 32.6011 175.8383 62 S 5.2306 8.6522 123.0408 57.1337 64.4410 174.9787 63 F 3.2316 8.8618 121.5965 60.9413 38.5468 176.6713 64 E 3.7678 8.0996 117.1012 59.6495 29.6449 178.7888 65 E 3.9999 7.7386 116.7986 59.2341 29.4489 179.0677 66 F 3.9381 8.5841 121.0737 61.5456 39.3512 177.1317 67 Q 3.6952 7.8958 117.7575 58.7550 27.7985 179.1718 68 V 3.4338 7.4968 119.3579 65.7156 31.4147 177.7719 69 L 3.6982 7.3633 119.4637 58.0593 41.9012 178.7413 70 V 3.3344 7.4513 118.4421 66.1099 31.1551 178.0810 71 K 3.9900 8.0292 117.1228 59.0763 31.8075 179.3466 72 K 4.0226 7.2027 117.4922 59.3788 32.2312 178.9676 73 I 3.4163 7.3064 112.0407 62.3186 37.1773 176.6137 74 S 4.3791 8.2727 119.7752 58.7309 62.1621 169.6151 75 Q 4.1226 7.9789 123.2568 56.6180 28.6031 176.1860 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 K 8.17 4.30 0.00 1.88 1.87 0.00 1.64 0.00 0.00 1.84 0.00 0.00 3.06 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.44 1.58 7.81 2 S 8.22 4.04 0.00 4.04 4.16 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 3 P 0.00 4.41 0.00 2.24 2.24 0.00 3.59 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.26 0.00 4 E 8.18 3.95 0.00 2.19 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 2.42 2.40 0.00 5 E 8.50 3.97 0.00 2.12 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 0.00 2.39 2.51 0.00 6 L 8.65 4.31 0.00 2.03 2.23 1.13 1.29 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 7 K 8.74 3.64 0.00 1.54 1.74 0.00 1.12 0.00 0.00 1.37 0.00 0.00 2.66 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.96 0.21 7.81 8 G 8.42 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.23 3.74 2.26 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.03 1.10 0.00 0.00 10 F 8.89 3.67 0.00 2.54 3.25 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 11 E 8.76 3.94 0.00 2.16 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 0.00 2.27 2.52 0.00 12 K 8.00 3.82 0.00 1.74 1.63 0.00 1.70 0.00 0.00 1.60 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.56 7.81 13 Y 8.17 3.96 0.00 2.94 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 14 A 8.26 3.95 1.04 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 0.00 0.00 15 A 8.19 3.89 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 16 K 7.87 3.87 0.00 2.03 1.87 0.00 1.64 0.00 0.00 1.62 0.00 0.00 2.86 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.68 1.56 7.81 17 E 8.16 4.31 0.00 2.01 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 2.38 2.39 0.00 18 G 8.19 4.03 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 0.00 0.00 0.00 19 D 7.91 4.31 0.00 2.66 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.42 0.00 2.22 2.15 0.00 3.77 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.95 0.00 21 N 8.81 5.39 0.00 2.90 3.10 0.00 0.00 6.75 8.05 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 22 Q 7.92 5.13 0.00 2.39 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.51 6.95 0.00 0.00 0.00 0.00 0.00 2.60 2.58 0.00 23 L 8.95 4.81 0.00 1.73 1.75 0.92 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.79 4.72 0.00 4.04 3.77 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 25 K 8.35 3.19 0.00 1.49 1.41 0.00 1.23 0.00 0.00 1.55 0.00 0.00 2.92 0.00 0.00 2.79 0.00 0.00 0.00 0.00 0.78 0.21 7.81 26 E 7.99 3.97 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 2.35 2.29 0.00 27 E 8.00 3.95 0.00 2.27 2.04 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 2.42 2.47 0.00 28 L 8.48 4.03 0.00 2.02 2.16 1.17 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.53 3.84 0.00 1.92 1.99 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.49 7.81 30 L 8.27 3.92 0.00 1.87 1.88 0.97 0.61 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 31 L 7.84 2.66 0.00 0.57 1.54 0.70 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 32 L 8.19 4.17 0.00 2.07 1.81 1.25 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 33 Q 8.35 4.00 0.00 2.08 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.99 0.00 0.00 0.00 0.00 0.00 2.56 2.56 0.00 34 T 7.67 4.02 4.28 0.00 0.00 0.00 0.00 0.00 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 35 E 8.11 3.91 0.00 1.16 1.12 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 2.19 2.20 0.00 36 F 7.94 5.22 0.00 3.12 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 37 P 0.00 4.28 0.00 2.07 2.19 0.00 3.75 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.27 0.00 38 S 7.99 4.57 0.00 4.01 4.13 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 0.00 0.00 0.00 39 L 8.22 3.95 0.00 1.63 1.92 0.66 1.21 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 40 L 7.97 3.97 0.00 1.82 1.85 1.05 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 41 K 8.31 4.10 0.00 1.88 1.91 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.35 1.37 7.81 42 G 7.92 4.21 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 43 M 8.88 3.84 0.00 2.07 2.14 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.71 2.57 0.00 44 S 8.42 4.12 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 45 T 8.32 4.02 4.45 0.00 0.00 0.00 0.00 0.00 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 46 L 8.20 4.04 0.00 1.81 1.75 1.04 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 47 D 8.30 4.34 0.00 2.84 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 48 E 8.09 3.95 0.00 2.19 1.99 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 2.41 2.38 0.00 49 L 8.36 3.92 0.00 1.78 1.79 0.89 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 50 F 8.75 3.93 0.00 3.22 3.07 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 0.00 51 E 8.39 4.03 0.00 2.18 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 52 E 8.28 4.01 0.00 2.04 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 0.00 2.27 2.28 0.00 53 L 7.99 3.93 0.00 1.68 1.61 0.81 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 54 D 8.23 4.45 0.00 1.73 2.31 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 55 K 7.99 3.76 0.00 1.85 1.90 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.06 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.40 1.50 7.81 56 A 8.86 4.19 1.29 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 0.00 0.00 0.00 0.00 0.00 0.00 57 G 8.07 3.74 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 0.00 0.00 0.00 58 D 8.69 4.80 0.00 2.82 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 59 G 8.21 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.99 5.17 0.00 1.99 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 2.27 2.51 0.00 61 V 9.11 4.27 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 1.32 0.00 0.00 0.33 0.00 0.00 62 S 8.65 5.23 0.00 4.05 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 63 F 8.86 3.23 0.00 2.36 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 64 E 8.10 3.77 0.00 1.94 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 2.32 2.44 0.00 65 E 7.74 4.00 0.00 2.12 2.04 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 2.31 2.61 0.00 66 F 8.58 3.94 0.00 3.16 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 67 Q 7.90 3.70 0.00 1.91 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.71 6.41 0.00 0.00 0.00 0.00 0.00 1.92 1.17 0.00 68 V 7.50 3.43 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 0.88 0.00 0.00 0.90 0.00 0.00 69 L 7.36 3.70 0.00 1.31 1.01 0.63 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 70 V 7.45 3.33 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 1.06 0.00 0.00 0.91 0.00 0.00 71 K 8.03 3.99 0.00 1.78 1.78 0.00 1.68 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.40 1.56 7.81 72 K 7.20 4.02 0.00 1.74 1.74 0.00 1.60 0.00 0.00 1.67 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.37 1.50 7.81 73 I 7.31 3.42 1.22 0.00 0.00 0.69 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 0.48 0.40 0.00 0.00 74 S 8.27 4.38 0.00 3.96 4.06 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 0.00 0.00 0.00 0.00 75 Q 7.98 4.12 0.00 1.97 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.70 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00