NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 17 G 3.9663 8.3544 109.7400 44.7136 0.0000 172.5114 18 S 4.3154 7.6730 113.2139 55.9838 65.7220 171.3417 19 H 4.8145 8.8981 122.5603 54.5853 31.7654 172.7214 20 M 4.2619 8.3662 119.8625 54.9901 32.4191 176.8056 21 S 4.4019 8.4515 118.1660 58.9613 63.5472 175.4176 22 T 4.3889 8.9989 116.5910 60.6820 71.1355 175.8684 23 I 3.9272 8.3522 121.8331 64.8694 37.1066 178.2076 24 E 4.0056 8.2015 119.2701 59.4073 29.5842 178.4951 25 E 4.0503 8.2589 118.6037 59.4871 29.3625 179.6248 26 R 3.9764 8.3990 118.3376 59.0780 30.1177 179.2312 27 V 3.8118 8.1622 118.0687 66.2358 31.5392 178.3714 28 K 4.1129 8.3042 118.1832 59.1144 31.8538 179.3239 29 K 3.9587 8.2484 120.1620 59.5347 32.1362 178.9756 30 I 3.7580 7.6563 120.0342 64.3875 37.0251 178.4666 31 I 3.8871 7.9626 120.8352 64.3634 36.9241 178.7203 32 G 3.7280 8.3515 108.1838 47.4739 0.0000 175.6647 33 E 4.0168 8.0976 119.9712 58.8701 29.4922 178.8812 34 Q 4.1449 7.9972 119.1642 58.0715 29.2894 176.9415 35 L 4.6804 7.8812 116.7509 53.4226 42.8407 176.4957 36 G 3.8289 8.4404 106.9984 46.8136 0.0000 173.8772 37 V 4.4943 7.4053 110.7735 58.2788 35.2238 175.2100 38 K 4.1722 8.4822 122.6133 56.2040 32.9092 177.6614 39 Q 3.9642 8.8417 126.8043 59.2502 29.0664 177.5582 40 E 4.3801 8.1343 114.7337 57.1063 29.8331 176.5423 41 E 4.3958 8.0327 116.2831 55.9378 30.5271 176.0771 42 V 3.9108 7.2555 119.8822 62.3559 32.2537 175.2492 43 T 4.5692 8.0788 116.9401 59.9760 70.8172 175.5008 44 N 4.2908 8.5619 120.5236 56.1967 38.7580 176.5639 45 N 4.4867 7.9545 112.6804 53.1933 38.3686 175.0627 46 A 4.1389 7.5193 124.8478 51.9911 19.1523 176.9192 47 S 4.7254 9.1884 118.7969 57.5516 64.4520 175.3234 48 F 4.0806 8.6785 123.6100 60.8979 38.9708 177.8596 49 V 3.8605 7.8869 119.6258 65.9355 31.8025 177.8642 50 E 4.0376 8.1517 118.0790 58.9597 29.8196 177.8808 51 D 4.5842 7.9678 116.9171 56.1120 41.5290 177.5953 52 L 4.3003 7.8383 116.0068 54.2518 42.1723 176.9469 53 G 3.7953 7.8377 106.5282 46.3088 0.0000 173.6923 54 A 4.2883 8.0912 123.4222 51.5171 19.1790 179.2167 55 D 4.8123 9.0605 124.6403 52.2456 42.8176 177.1101 56 S 4.4016 8.4686 113.0686 59.8998 63.3249 174.4160 57 L 4.4221 7.8995 123.8168 56.8457 43.0891 177.2073 58 D 4.5494 9.3843 120.3363 57.9610 40.8426 179.3117 59 T 3.7169 7.7268 109.4037 64.6690 68.7253 176.8198 60 V 3.5164 7.6176 120.6176 65.8341 31.6280 177.7879 61 E 4.0240 8.4275 118.4727 59.1014 29.2186 179.3392 62 L 3.9227 8.0272 119.4692 57.5730 41.5998 179.6066 63 V 3.4831 7.5949 118.1348 66.2308 31.4898 177.8007 64 M 4.0026 7.9781 118.1753 58.5655 31.7509 178.7327 65 A 4.0174 8.1887 120.7761 55.1324 18.5362 179.7484 66 L 4.1581 8.1697 117.6137 57.9705 41.7341 179.4702 67 E 4.1449 8.6917 119.1006 59.3232 29.2447 179.1390 68 E 3.8734 8.2620 119.2904 59.3698 29.5955 178.4835 69 E 3.7884 8.2472 118.1257 58.3967 29.6812 177.7824 70 F 4.6686 7.8941 114.4179 55.6954 40.3438 175.0165 71 D 4.4236 7.7025 117.7454 55.7918 39.8679 172.2188 72 T 4.8304 7.9372 106.4352 59.8099 72.3388 173.2729 73 E 4.7580 8.6490 120.2749 54.5578 32.4293 175.1229 74 I 4.5704 8.7259 124.0071 57.2905 39.9031 174.1235 75 P 4.4550 0.0000 0.0000 62.8018 33.2199 176.9901 76 D 4.3337 8.6304 119.3995 57.8517 40.5705 179.1108 77 E 4.0221 8.0726 117.5085 59.1219 29.7877 178.5177 78 E 4.1876 8.0803 117.8561 58.6546 29.7196 178.5740 79 A 3.8856 7.8381 121.0211 54.9059 18.1745 179.4715 80 E 3.9251 7.9950 116.2460 58.9190 29.6846 178.3153 81 K 4.1316 7.5266 116.8305 57.4462 32.5516 177.0621 82 I 4.0890 7.1340 112.6155 60.3568 36.6238 175.0037 83 T 4.4899 8.4014 121.5906 62.4313 68.9808 173.9257 84 T 4.8351 7.4877 110.6331 58.9909 73.1530 174.7079 85 V 3.4265 7.6356 120.8719 66.2302 31.3977 177.9846 86 Q 3.9424 8.2710 119.1292 59.1897 28.8863 178.0895 87 A 4.0552 7.9450 121.1107 55.0188 18.3562 179.4996 88 A 3.9872 8.0552 118.7922 55.5004 18.5171 179.8548 89 I 3.5897 7.8618 118.2937 64.7013 36.9357 178.4389 90 D 4.3165 8.3223 119.0598 57.4637 40.9145 177.9344 91 Y 4.0679 8.1163 120.0630 60.6404 38.5867 178.1151 92 I 3.5879 7.4308 119.6733 63.9314 37.2979 175.8607 93 N 4.5452 8.5284 120.6262 53.3659 39.0788 174.1709 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 17 G 8.35 3.97 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 0.00 0.00 0.00 18 S 7.67 4.32 0.00 3.88 3.71 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 19 H 8.90 4.81 0.00 3.27 3.22 0.00 5.58 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 M 8.37 4.26 0.00 2.04 2.07 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 2.62 2.52 0.00 21 S 8.45 4.40 0.00 3.86 3.83 0.00 0.00 0.00 0.00 0.00 0.00 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 T 9.00 4.39 4.29 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 1.26 0.00 0.00 23 I 8.35 3.93 1.91 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.19 0.84 0.00 0.00 24 E 8.20 4.01 0.00 2.06 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 2.41 2.43 0.00 25 E 8.26 4.05 0.00 2.36 2.02 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 2.37 2.41 0.00 26 R 8.40 3.98 0.00 2.22 1.91 0.00 3.13 0.00 0.00 3.29 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.72 0.00 27 V 8.16 3.81 2.33 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 1.17 0.00 0.00 1.12 0.00 0.00 28 K 8.30 4.11 0.00 1.90 2.01 0.00 1.75 0.00 0.00 1.67 0.00 0.00 2.99 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.49 1.63 7.81 29 K 8.25 3.96 0.00 1.98 1.96 0.00 1.63 0.00 0.00 1.64 0.00 0.00 3.14 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.49 7.81 30 I 7.66 3.76 2.12 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 1.53 0.81 0.95 0.00 0.00 31 I 7.96 3.89 2.10 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.90 1.04 0.00 0.00 32 G 8.35 3.73 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 0.00 0.00 0.00 33 E 8.10 4.02 0.00 1.98 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 2.35 2.45 0.00 34 Q 8.00 4.14 0.00 2.12 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.72 0.00 0.00 0.00 0.00 0.00 2.37 2.46 0.00 35 L 7.88 4.68 0.00 1.68 1.69 1.08 1.05 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 36 G 8.44 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.41 4.49 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 0.99 0.00 0.00 0.95 0.00 0.00 38 K 8.48 4.17 0.00 1.79 1.68 0.00 1.74 0.00 0.00 1.75 0.00 0.00 3.12 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.77 1.43 7.81 39 Q 8.84 3.96 0.00 2.14 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.01 6.74 0.00 0.00 0.00 0.00 0.00 2.45 2.39 0.00 40 E 8.13 4.38 0.00 1.99 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 2.31 2.36 0.00 41 E 8.03 4.40 0.00 2.06 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 2.52 2.22 0.00 42 V 7.26 3.91 2.09 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 0.79 0.00 0.00 0.98 0.00 0.00 43 T 8.08 4.57 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 1.19 0.00 0.00 44 N 8.56 4.29 0.00 2.83 3.03 0.00 0.00 6.67 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 45 N 7.95 4.49 0.00 2.79 2.90 0.00 0.00 5.99 7.26 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 46 A 7.52 4.14 1.21 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 47 S 9.19 4.73 0.00 3.99 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 48 F 8.68 4.08 0.00 3.24 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 49 V 7.89 3.86 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 1.02 0.00 0.00 0.99 0.00 0.00 50 E 8.15 4.04 0.00 2.00 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 2.32 2.34 0.00 51 D 7.97 4.58 0.00 2.92 2.67 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 0.00 0.00 0.00 0.00 52 L 7.84 4.30 0.00 1.95 1.76 0.80 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 53 G 7.84 3.80 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 0.00 0.00 0.00 54 A 8.09 4.29 1.37 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 0.00 0.00 0.00 0.00 0.00 0.00 55 D 9.06 4.81 0.00 2.95 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 56 S 8.47 4.40 0.00 4.04 4.02 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 57 L 7.90 4.42 0.00 1.74 1.81 0.91 1.25 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 58 D 9.38 4.55 0.00 2.90 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 59 T 7.73 3.72 4.12 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 0.00 0.00 1.22 0.00 0.00 60 V 7.62 3.52 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 1.03 0.00 0.00 0.90 0.00 0.00 61 E 8.43 4.02 0.00 2.15 1.96 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 2.31 2.51 0.00 62 L 8.03 3.92 0.00 1.70 1.47 0.82 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 63 V 7.59 3.48 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 0.99 0.00 0.00 0.86 0.00 0.00 64 M 7.98 4.00 0.00 2.11 2.23 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.84 2.55 0.00 65 A 8.19 4.02 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 66 L 8.17 4.16 0.00 1.89 1.89 0.92 1.04 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 67 E 8.69 4.14 0.00 2.22 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 0.00 2.48 2.48 0.00 68 E 8.26 3.87 0.00 2.15 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 2.28 2.30 0.00 69 E 8.25 3.79 0.00 1.84 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 1.72 1.47 0.00 70 F 7.89 4.67 0.00 3.20 3.05 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 0.00 0.00 0.00 71 D 7.70 4.42 0.00 2.69 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 72 T 7.94 4.83 4.37 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 0.00 0.00 0.00 1.36 0.00 0.00 73 E 8.65 4.76 0.00 1.96 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 2.22 2.29 0.00 74 I 8.73 4.57 1.60 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.75 0.98 0.85 0.00 0.00 75 P 0.00 4.45 0.00 2.30 2.18 0.00 3.84 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 2.10 2.11 0.00 76 D 8.63 4.33 0.00 2.77 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 77 E 8.07 4.02 0.00 1.93 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 2.31 2.39 0.00 78 E 8.08 4.19 0.00 2.07 1.85 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 2.43 2.45 0.00 79 A 7.84 3.89 1.24 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 0.00 0.00 0.00 0.00 0.00 0.00 80 E 8.00 3.93 0.00 1.97 2.02 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 2.32 2.41 0.00 81 K 7.53 4.13 0.00 1.92 1.87 0.00 1.71 0.00 0.00 1.76 0.00 0.00 3.22 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.51 7.81 82 I 7.13 4.09 1.92 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.44 0.88 0.00 0.00 83 T 8.40 4.49 4.29 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 1.24 0.00 0.00 84 T 7.49 4.84 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 1.17 0.00 0.00 85 V 7.64 3.43 2.09 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 0.97 0.00 0.00 0.62 0.00 0.00 86 Q 8.27 3.94 0.00 2.33 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.57 0.00 0.00 0.00 0.00 0.00 2.35 2.59 0.00 87 A 7.94 4.06 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 A 8.06 3.99 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 I 7.86 3.59 2.02 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.94 0.89 0.00 0.00 90 D 8.32 4.32 0.00 2.81 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 Y 8.12 4.07 0.00 3.18 3.06 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 92 I 7.43 3.59 1.64 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.59 0.16 0.00 0.00 93 N 8.53 4.55 0.00 2.61 3.12 0.00 0.00 6.95 8.12 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