NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 N 4.6384 8.4249 119.2046 53.5105 40.0846 173.6400 2 D 4.6101 8.3753 124.1905 52.3949 43.2853 174.5102 3 S 4.4269 9.1897 118.7797 58.0533 64.8562 173.6706 4 T 4.9176 8.5420 122.7131 62.6278 69.0321 174.3216 5 A 4.8617 8.9684 128.3730 50.5619 22.3501 175.2650 6 T 5.1130 8.4429 116.1083 61.7584 71.8539 173.2785 7 F 5.1341 9.5732 124.9979 55.8694 41.9620 174.6330 8 I 4.5717 9.1007 125.9985 60.1852 37.8970 174.5437 9 I 4.3138 8.4920 129.6837 60.2561 36.2078 175.3651 10 D 4.5812 8.3381 127.2222 52.8798 39.9992 173.1469 11 G 3.1318 7.2864 106.9439 44.8580 0.0000 170.7029 12 M 3.2534 8.4771 127.1082 55.2046 31.9876 174.7135 13 H 4.6922 8.5334 113.0169 57.6131 29.7960 176.4608 14 C 4.1488 8.0916 114.1013 59.4825 29.8625 175.0631 15 K 4.0148 7.8232 115.5587 55.6747 29.9319 177.0102 16 S 4.0466 7.7700 115.9195 62.5576 63.2053 177.2873 17 C 3.7311 7.9195 117.3363 62.6709 27.8331 176.5145 18 V 3.5805 8.0579 114.5878 64.8177 31.2836 178.6307 19 S 4.4332 8.0567 113.8357 60.4755 61.9893 175.4042 20 N 4.2713 8.1637 118.7451 56.9473 38.9729 176.4093 21 I 3.8737 8.0933 121.4781 64.1347 37.0509 178.1406 22 E 3.9078 8.3519 118.8865 59.4636 29.0055 179.0587 23 S 4.0423 7.7278 113.0415 61.5294 62.6557 176.2144 24 T 3.9888 7.6989 117.7678 66.5103 68.1933 176.6743 25 L 3.7126 7.3941 119.3354 57.8794 41.6733 178.1891 26 S 4.3255 8.3311 110.1493 58.4108 62.0022 173.8223 27 A 4.5893 7.5076 119.1800 51.9130 19.5519 176.9142 28 L 4.2109 7.3250 116.4065 53.9157 42.7947 176.7193 29 Q 4.3948 8.1379 119.3329 56.1108 28.9789 175.5802 30 Y 4.9000 6.9927 109.9900 57.5786 39.0686 173.3689 31 V 4.9404 7.9333 118.7205 61.0161 34.2853 174.5701 32 S 4.7319 8.9929 116.7620 58.7411 64.3637 173.5995 33 S 4.7295 7.9057 112.5822 56.9489 65.8572 172.2659 34 I 4.8198 8.2152 124.4059 58.8868 40.5251 176.0373 35 V 4.5350 8.3027 129.2657 61.6701 31.2702 174.5962 36 V 4.0725 8.0352 111.6602 61.3608 33.0324 176.6243 37 S 4.4975 9.3272 117.8465 57.4110 65.8068 175.0966 38 L 4.1274 8.7274 125.9396 57.6821 41.3012 177.8391 39 E 4.1579 8.2633 116.2674 58.9452 31.0580 177.8047 40 N 4.5593 8.5548 116.9592 53.2255 36.8162 176.2373 41 R 5.3588 8.1366 129.7985 57.8404 31.6762 173.9320 42 S 5.2847 8.0792 113.9686 57.8513 67.2525 173.6690 43 A 4.8870 9.2623 124.3845 50.5002 22.0667 175.0184 44 I 5.1691 8.4699 122.8005 59.9182 41.1358 175.0334 45 V 4.9059 8.6949 124.3415 61.5581 35.6185 173.4579 46 V 4.7575 8.8294 128.1676 62.1437 33.1847 174.3103 47 Y 5.1200 8.3211 124.8885 56.9556 41.9778 172.0571 48 N 5.0249 8.9608 117.0392 52.4182 39.2157 175.1994 49 A 4.3922 7.5827 124.8301 50.9189 22.2560 173.0064 50 S 5.1942 7.3761 118.7475 58.3336 60.8208 176.7900 51 S 4.6627 8.0165 114.4264 57.1832 63.0236 175.0390 52 V 4.2811 7.7952 112.1505 61.2236 35.8339 173.1177 53 T 4.3045 8.3965 114.6604 60.9184 69.1095 173.4978 54 P 4.6313 0.0000 0.0000 65.7643 30.8680 177.9128 55 E 4.2542 8.6003 117.7693 58.8678 29.3977 178.9652 56 S 4.2033 7.9555 115.8474 62.1878 63.0130 176.9500 57 L 3.8381 8.0997 120.8206 57.3675 41.2237 179.3031 58 R 3.8332 7.7396 118.1600 59.6209 29.8746 178.5446 59 K 4.1631 8.3117 118.6595 58.4603 31.2379 178.9168 60 A 3.9310 7.8925 121.4480 55.1802 18.3103 179.8130 61 I 3.7097 7.6876 118.0464 64.7584 37.4128 178.6360 62 E 3.9799 8.1833 118.5493 59.1725 29.0565 178.9426 63 A 4.1832 8.0130 120.1951 54.1083 18.6452 179.2528 64 V 3.9709 7.0644 117.2446 63.1714 33.5681 177.2825 65 S 4.3619 7.5558 114.7950 55.9832 64.2299 171.1974 66 P 4.2926 0.0000 0.0000 63.6774 31.9753 178.2625 67 G 3.8785 8.7515 108.1702 46.0161 0.0000 173.1312 68 L 4.4264 7.3877 118.7557 56.6497 43.6718 175.8464 69 Y 4.8100 7.6288 116.3264 57.7660 38.1756 177.1452 70 R 4.5089 8.6019 127.8815 55.9331 29.3596 177.6842 71 V 3.9781 8.0892 119.4997 62.1928 32.2988 175.3655 72 S 4.8475 9.0546 122.2028 56.6868 65.1116 173.1233 73 I 4.5795 8.2620 125.1868 59.5844 39.5100 176.1092 74 T 4.3416 8.1932 117.8082 60.8865 68.2062 173.7921 75 S 4.6594 8.0705 121.9523 57.8266 66.4716 175.3066 76 E 4.7982 7.8280 116.4886 54.1066 30.0641 175.5124 77 V 3.9469 7.5756 125.6344 63.2293 30.7696 173.4141 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 N 8.42 4.64 0.00 2.70 2.78 0.00 0.00 6.93 7.59 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 2 D 8.38 4.61 0.00 2.79 2.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 S 9.19 4.43 0.00 3.54 3.49 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 0.00 4 T 8.54 4.92 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 1.32 0.00 0.00 5 A 8.97 4.86 1.45 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 0.00 0.00 0.00 6 T 8.44 5.11 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 1.24 0.00 0.00 7 F 9.57 5.13 0.00 2.93 2.95 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 8 I 9.10 4.57 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.00 0.97 0.00 0.00 9 I 8.49 4.31 1.82 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.74 0.81 0.00 0.00 10 D 8.34 4.58 0.00 2.59 2.59 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 0.00 0.00 0.00 11 G 7.29 3.13 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 0.00 0.00 0.00 12 M 8.48 3.25 0.00 2.08 2.04 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.55 0.00 13 H 8.53 4.69 0.00 3.18 3.31 0.00 5.76 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 C 8.09 4.15 0.00 3.09 3.19 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 0.00 0.00 0.00 0.00 15 K 7.82 4.01 0.00 2.18 1.83 0.00 1.87 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.40 1.44 7.81 16 S 7.77 4.05 0.00 3.91 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 17 C 7.92 3.73 0.00 2.95 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 18 V 8.06 3.58 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 0.86 0.00 0.00 0.99 0.00 0.00 19 S 8.06 4.43 0.00 3.99 3.84 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 20 N 8.16 4.27 0.00 2.74 2.97 0.00 0.00 7.30 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 I 8.09 3.87 2.11 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 1.65 0.84 0.87 0.00 0.00 22 E 8.35 3.91 0.00 2.14 2.35 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 0.00 2.37 2.29 0.00 23 S 7.73 4.04 0.00 3.89 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 24 T 7.70 3.99 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 1.13 0.00 0.00 25 L 7.39 3.71 0.00 1.68 1.53 0.74 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 26 S 8.33 4.33 0.00 3.76 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 27 A 7.51 4.59 1.27 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 0.00 0.00 0.00 28 L 7.33 4.21 0.00 0.91 0.69 0.66 0.83 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 29 Q 8.14 4.39 0.00 2.22 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 7.66 0.00 0.00 0.00 0.00 0.00 2.41 2.60 0.00 30 Y 6.99 4.90 0.00 3.38 3.16 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 31 V 7.93 4.94 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 0.56 0.00 0.00 1.03 0.00 0.00 32 S 8.99 4.73 0.00 3.91 3.92 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 33 S 7.91 4.73 0.00 3.92 3.66 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.22 4.82 1.83 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 1.20 1.30 0.89 0.00 0.00 35 V 8.30 4.53 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 0.86 0.00 0.00 1.00 0.00 0.00 36 V 8.04 4.07 2.07 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 0.86 0.00 0.00 1.00 0.00 0.00 37 S 9.33 4.50 0.00 3.66 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 38 L 8.73 4.13 0.00 1.70 1.77 0.91 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 39 E 8.26 4.16 0.00 2.09 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 0.00 2.28 2.29 0.00 40 N 8.55 4.56 0.00 2.75 2.36 0.00 0.00 6.93 7.60 0.00 0.00 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 R 8.14 5.36 0.00 1.99 2.08 0.00 3.10 0.00 0.00 3.39 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.40 0.00 42 S 8.08 5.28 0.00 3.73 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 43 A 9.26 4.89 1.20 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 0.00 0.00 0.00 0.00 0.00 44 I 8.47 5.17 2.11 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 1.27 0.81 1.03 0.00 0.00 45 V 8.69 4.91 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 0.84 0.00 0.00 0.84 0.00 0.00 46 V 8.83 4.76 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 1.16 0.00 0.00 0.99 0.00 0.00 47 Y 8.32 5.12 0.00 3.44 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 48 N 8.96 5.02 0.00 2.72 2.77 0.00 0.00 6.88 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 A 7.58 4.39 0.86 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 0.00 0.00 50 S 7.38 5.19 0.00 4.10 4.01 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 0.00 0.00 0.00 51 S 8.02 4.66 0.00 3.98 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 52 V 7.80 4.28 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 0.70 0.00 0.00 0.84 0.00 0.00 53 T 8.40 4.30 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 1.23 0.00 0.00 54 P 0.00 4.63 0.00 2.46 2.51 0.00 3.77 0.00 0.00 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.09 0.00 55 E 8.60 4.25 0.00 2.08 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 2.47 2.42 0.00 56 S 7.96 4.20 0.00 4.14 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 57 L 8.10 3.84 0.00 1.66 0.83 0.84 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 58 R 7.74 3.83 0.00 2.23 2.29 0.00 3.40 0.00 0.00 3.27 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.91 0.00 59 K 8.31 4.16 0.00 2.07 1.83 0.00 1.90 0.00 0.00 1.80 0.00 0.00 3.11 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.47 1.48 7.81 60 A 7.89 3.93 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 61 I 7.69 3.71 2.04 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 1.58 1.03 1.08 0.00 0.00 62 E 8.18 3.98 0.00 2.12 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 2.42 2.57 0.00 63 A 8.01 4.18 1.28 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 0.00 0.00 0.00 64 V 7.06 3.97 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 0.99 0.00 0.00 0.98 0.00 0.00 65 S 7.56 4.36 0.00 2.72 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 66 P 0.00 4.29 0.00 2.13 2.11 0.00 3.74 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.91 0.00 67 G 8.75 3.88 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 0.00 0.00 0.00 68 L 7.39 4.43 0.00 1.42 1.46 0.85 1.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 69 Y 7.63 4.81 0.00 2.98 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 70 R 8.60 4.51 0.00 1.85 1.98 0.00 3.29 0.00 0.00 3.29 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.63 0.00 71 V 8.09 3.98 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 0.78 0.00 0.00 1.15 0.00 0.00 72 S 9.05 4.85 0.00 3.78 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 73 I 8.26 4.58 1.78 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 1.56 0.05 0.63 0.00 0.00 74 T 8.19 4.34 4.18 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 0.00 0.00 1.19 0.00 0.00 75 S 8.07 4.66 0.00 3.92 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 76 E 7.83 4.80 0.00 2.03 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.26 0.00 77 V 7.58 3.95 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 0.62 0.00 0.00 0.93 0.00 0.00