NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4121 8.3193 116.7981 58.5831 64.3057 172.6136 2 T 3.9827 7.4065 112.9898 61.6640 71.0448 171.7405 3 I 3.6128 8.7793 120.3050 64.7967 37.2069 178.6512 4 E 3.8934 8.2516 119.8557 60.5349 29.6666 178.0429 5 E 3.8839 7.9977 117.4352 59.2714 29.3552 178.5241 6 R 3.9339 8.1865 117.0723 60.1875 30.7489 178.2596 7 V 3.5467 8.1913 117.0846 65.9784 31.2736 177.8190 8 K 3.8885 8.8809 117.7484 59.9975 32.0252 178.4076 9 K 3.7848 7.7965 117.5672 59.9256 32.1546 177.9391 10 I 3.8397 8.4674 119.6389 64.9940 37.1637 178.1749 11 I 3.6230 8.3404 120.6076 64.7201 37.0099 178.5822 12 G 3.6399 8.7523 106.0521 46.8715 0.0000 174.8710 13 Q 4.2671 8.6267 121.5721 57.8164 29.5499 177.0655 14 Q 4.5923 7.5250 120.1958 58.0131 28.7630 175.9255 15 L 4.4754 8.5093 115.0759 54.9842 45.1093 175.3949 16 G 3.4818 7.2684 107.1695 44.9044 0.0000 172.1803 17 V 4.3432 7.2048 112.6480 59.3932 35.2790 175.5914 18 K 4.5946 8.1321 122.6436 56.3343 32.9095 175.7019 19 Q 4.3469 8.5387 111.1227 57.9602 29.8210 177.3811 20 E 4.0768 8.1250 117.4958 57.7650 29.8933 176.6063 21 E 4.5237 8.0718 116.0901 56.6458 30.5059 176.3303 22 V 4.4887 7.0502 118.7982 61.1845 32.0203 175.7187 23 T 3.9891 7.9427 110.1009 61.6414 69.6560 173.1810 24 N 4.2015 8.8994 120.1055 55.8533 37.3857 176.4505 25 N 5.0579 7.7950 116.0324 52.4902 38.2197 174.8797 26 A 4.3165 8.4660 120.7940 52.2653 20.4256 178.5517 27 S 4.9672 8.1658 114.9696 57.2379 65.3945 172.9180 28 F 4.5673 8.3966 115.8636 59.7129 41.2262 177.7321 29 V 3.2599 7.9775 119.3808 64.9856 31.6688 177.1213 30 E 4.4919 8.1573 116.6600 56.4248 30.8096 175.7136 31 D 4.5838 7.8003 117.0934 55.0868 42.1336 177.3187 32 L 4.4987 7.4885 117.8319 54.5778 42.2435 176.5708 33 G 4.3184 9.1340 103.6253 44.8570 0.0000 172.8431 34 A 3.6232 8.6807 122.5707 52.4901 16.3107 176.7842 35 D 4.9613 8.0122 119.9336 53.3623 43.2439 178.0909 36 S 4.1037 8.9104 119.9405 62.1485 62.8617 177.2003 37 L 4.1476 7.9443 120.5514 57.4107 41.2820 179.0305 38 D 4.2933 8.7292 118.9721 57.8273 41.1269 178.4591 39 T 4.0062 7.9693 114.3736 66.3100 68.7058 176.3811 40 V 3.8349 8.2792 120.8039 65.8323 31.2111 177.9741 41 E 4.0409 8.7110 118.3819 59.0119 29.0771 178.9671 42 L 4.1172 8.1061 120.6470 57.6424 41.6187 178.7364 43 V 3.8228 7.9824 118.1234 65.1124 31.2857 177.4933 44 M 4.1734 7.7781 117.4297 57.1722 32.6363 177.8366 45 A 4.2709 8.8550 122.0659 55.4939 18.6089 179.8420 46 L 4.1079 7.7582 117.3080 57.7860 41.6023 179.7257 47 E 4.0874 8.0130 118.4149 59.2890 29.3891 178.3333 48 E 4.1618 9.0338 118.2941 58.4407 29.8312 177.1739 49 E 4.2670 8.0696 119.4170 57.4115 29.7856 176.4335 50 F 4.4918 8.5347 117.8460 57.4417 41.0886 175.3485 51 D 4.8979 7.9903 115.0021 54.7747 38.8838 172.6949 52 T 4.3401 7.6610 112.4879 60.7995 69.6519 173.5719 53 E 3.9358 8.1973 111.4521 56.0701 27.5692 172.8714 54 I 3.9144 7.8203 125.6068 60.5813 37.9707 175.2236 55 P 4.6064 0.0000 0.0000 62.7487 34.1867 175.4382 56 D 4.5321 8.4723 114.7554 55.3138 41.4368 178.4384 57 E 4.1019 7.8565 117.9699 59.8630 29.3376 178.4550 58 E 4.0099 8.0337 118.5620 57.6828 29.6898 178.6950 59 A 4.0012 7.3857 121.5784 54.4119 18.3524 179.1733 60 E 3.7987 7.7083 117.5701 59.2444 29.6041 178.5582 61 K 4.3769 7.0748 111.6953 57.5529 32.9113 176.9876 62 I 4.3214 6.9488 119.4543 61.3132 38.2551 176.1142 63 T 3.2920 7.4088 117.5911 65.1054 67.1241 174.6673 64 T 4.2100 7.3469 108.3563 62.1531 68.8207 172.8024 65 V 4.1498 7.9838 117.9775 65.5835 32.4420 178.1435 66 Q 3.4080 8.4954 119.2353 59.1790 28.3068 178.3367 67 A 4.0781 7.6070 121.2446 54.1674 18.1290 178.2588 68 A 4.4837 8.5632 118.5494 52.6610 19.2656 178.1049 69 I 4.3061 7.6505 119.9342 62.6920 38.7736 177.4490 70 D 4.3752 8.0553 117.7193 57.1809 40.9477 177.1438 71 Y 4.1865 7.8767 119.7977 60.4966 38.7271 177.5518 72 I 3.7961 7.7947 120.4385 64.0234 37.2874 177.3474 73 N 3.8934 8.4361 118.2410 56.7267 37.4383 176.7276 74 G 3.5709 7.6662 105.7216 47.4826 0.0000 174.8402 75 H 3.9169 8.3985 120.8031 59.1564 29.7616 176.5315 76 Q 3.8514 7.9785 118.9552 58.1952 28.9140 175.9315 77 A 4.2565 7.1577 120.9182 52.2019 19.1830 175.6444 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 S 8.32 4.41 0.00 3.90 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 2 T 7.41 3.98 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 3 I 8.78 3.61 1.89 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.83 0.97 0.00 0.00 4 E 8.25 3.89 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 2.41 2.43 0.00 5 E 8.00 3.88 0.00 2.30 1.76 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 2.33 2.43 0.00 6 R 8.19 3.93 0.00 1.96 2.03 0.00 3.23 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.87 0.00 7 V 8.19 3.55 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 1.10 0.00 0.00 1.02 0.00 0.00 8 K 8.88 3.89 0.00 2.11 1.91 0.00 1.66 0.00 0.00 1.85 0.00 0.00 3.27 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.50 1.57 7.81 9 K 7.80 3.78 0.00 1.93 1.90 0.00 1.86 0.00 0.00 1.71 0.00 0.00 3.09 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.47 1.67 7.81 10 I 8.47 3.84 2.06 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 1.64 1.07 0.95 0.00 0.00 11 I 8.34 3.62 2.07 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 1.61 0.80 0.98 0.00 0.00 12 G 8.75 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 13 Q 8.63 4.27 0.00 2.03 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.90 0.00 0.00 0.00 0.00 0.00 2.31 2.38 0.00 14 Q 7.52 4.59 0.00 2.16 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.61 0.00 0.00 0.00 0.00 0.00 2.60 2.44 0.00 15 L 8.51 4.48 0.00 1.50 1.51 0.66 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 16 G 7.27 3.48 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 0.00 17 V 7.20 4.34 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 0.80 0.00 0.00 0.88 0.00 0.00 18 K 8.13 4.59 0.00 1.69 1.65 0.00 1.77 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.34 1.34 7.81 19 Q 8.54 4.35 0.00 2.27 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.73 6.71 0.00 0.00 0.00 0.00 0.00 2.34 2.33 0.00 20 E 8.13 4.08 0.00 1.95 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 2.29 2.33 0.00 21 E 8.07 4.52 0.00 1.97 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 2.23 2.26 0.00 22 V 7.05 4.49 2.17 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 0.79 0.00 0.00 0.95 0.00 0.00 23 T 7.94 3.99 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 1.30 0.00 0.00 24 N 8.90 4.20 0.00 2.99 3.17 0.00 0.00 6.18 6.97 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 25 N 7.80 5.06 0.00 2.62 2.88 0.00 0.00 6.87 7.35 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 26 A 8.47 4.32 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.17 4.97 0.00 3.94 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 28 F 8.40 4.57 0.00 2.95 2.99 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 29 V 7.98 3.26 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 1.11 0.00 0.00 1.00 0.00 0.00 30 E 8.16 4.49 0.00 2.00 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 2.23 2.27 0.00 31 D 7.80 4.58 0.00 2.66 2.64 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 32 L 7.49 4.50 0.00 1.26 1.42 0.82 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 33 G 9.13 4.32 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 A 8.68 3.62 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.01 4.96 0.00 2.65 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.91 4.10 0.00 3.87 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 37 L 7.94 4.15 0.00 1.68 1.73 0.91 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 38 D 8.73 4.29 0.00 2.79 2.84 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 0.00 0.00 0.00 39 T 7.97 4.01 4.30 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 1.24 0.00 0.00 40 V 8.28 3.83 2.14 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 1.05 0.00 0.00 0.96 0.00 0.00 41 E 8.71 4.04 0.00 2.25 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 0.00 2.33 2.67 0.00 42 L 8.11 4.12 0.00 2.06 1.67 1.05 0.60 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 43 V 7.98 3.82 2.23 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 1.04 0.00 0.00 1.02 0.00 0.00 44 M 7.78 4.17 0.00 2.11 2.10 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.60 0.00 45 A 8.85 4.27 1.36 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 0.00 0.00 46 L 7.76 4.11 0.00 1.80 1.82 1.04 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 47 E 8.01 4.09 0.00 2.23 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 2.51 2.52 0.00 48 E 9.03 4.16 0.00 1.99 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 2.31 2.45 0.00 49 E 8.07 4.27 0.00 2.31 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 0.00 2.40 2.44 0.00 50 F 8.53 4.49 0.00 3.00 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 51 D 7.99 4.90 0.00 2.69 2.64 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 52 T 7.66 4.34 4.33 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 1.31 0.00 0.00 53 E 8.20 3.94 0.00 2.21 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 2.23 2.27 0.00 54 I 7.82 3.91 1.92 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 1.56 1.07 0.94 0.00 0.00 55 P 0.00 4.61 0.00 2.30 2.22 0.00 3.74 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.04 0.00 56 D 8.47 4.53 0.00 2.68 2.70 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 0.00 0.00 0.00 0.00 57 E 7.86 4.10 0.00 2.22 2.16 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 2.34 2.38 0.00 58 E 8.03 4.01 0.00 2.03 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 2.46 2.34 0.00 59 A 7.39 4.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.71 3.80 0.00 2.23 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 2.26 2.44 0.00 61 K 7.07 4.38 0.00 1.88 1.84 0.00 1.48 0.00 0.00 1.64 0.00 0.00 3.07 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.35 1.54 7.81 62 I 6.95 4.32 1.68 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.43 0.64 0.00 0.00 63 T 7.41 3.29 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 1.11 0.00 0.00 64 T 7.35 4.21 4.30 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 1.18 0.00 0.00 65 V 7.98 4.15 2.48 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 1.11 0.00 0.00 1.16 0.00 0.00 66 Q 8.50 3.41 0.00 2.28 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.72 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 67 A 7.61 4.08 1.25 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 68 A 8.56 4.48 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 69 I 7.65 4.31 2.05 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.72 0.99 0.00 0.00 70 D 8.06 4.38 0.00 2.84 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 71 Y 7.88 4.19 0.00 3.28 2.94 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 72 I 7.79 3.80 1.97 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.16 1.09 0.00 0.00 73 N 8.44 3.89 0.00 3.05 2.81 0.00 0.00 7.24 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 G 7.67 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.40 3.92 0.00 2.10 3.32 0.00 5.95 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 Q 7.98 3.85 0.00 2.09 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.42 0.00 0.00 0.00 0.00 0.00 2.33 2.23 0.00 77 A 7.16 4.26 1.14 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 0.00 0.00 0.00