NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 M 4.3550 8.3049 120.3256 55.2362 33.9904 175.6330 4 S 4.0324 7.9765 116.1713 57.3946 62.8084 173.3132 5 A 3.6168 8.8319 130.6436 51.5696 18.4763 176.3492 6 K 3.9423 8.5012 117.2000 56.6128 32.6528 172.6352 7 E 3.6555 8.8783 130.1001 56.4549 26.0751 173.3492 8 L 4.6166 8.0146 118.9244 55.3260 45.0430 177.9878 9 R 4.6334 7.8474 116.2383 55.4079 30.5967 174.3094 10 C 4.9262 7.7704 114.5839 55.3688 43.3684 174.7511 11 Q 3.9036 8.7524 123.9538 57.4785 29.3645 177.4737 12 C 4.5956 7.7688 120.1598 54.9159 42.0861 173.0583 13 V 4.0495 7.3345 121.0042 61.7126 34.2237 178.4568 14 K 3.7203 8.6988 124.2788 57.4486 31.8776 178.3389 15 T 4.4365 8.6438 105.6677 63.1563 73.3158 174.1423 16 T 4.3320 8.1489 125.2376 62.8218 66.9903 175.8041 17 S 4.4285 7.6341 114.7486 58.9142 63.2655 174.8971 18 Q 4.0122 7.4717 119.6505 59.4059 28.9011 176.9822 19 V 4.0873 7.1459 115.4468 61.9655 32.5493 175.0484 20 R 4.7042 8.1439 123.3431 53.6261 32.2554 174.4535 21 P 4.5897 0.0000 0.0000 61.8519 32.6227 175.8983 22 R 4.6575 7.8689 126.1362 57.6407 31.1836 175.4148 23 H 4.6005 7.9157 118.6160 54.8194 28.2535 174.6249 24 I 4.1604 7.2252 122.7145 61.4647 39.6516 175.1001 25 T 4.5373 8.4112 112.3294 62.9197 70.3039 174.1764 26 S 4.7178 7.7556 116.1601 57.1533 67.6605 172.8286 27 L 4.9299 8.2030 121.9307 54.0593 44.9152 174.8038 28 E 4.5397 8.8493 124.5520 55.7921 32.0614 176.0683 29 V 4.5023 8.0626 121.3876 62.3593 33.1167 172.8440 30 I 4.3602 8.5449 128.3132 59.6074 39.3446 176.2104 31 K 4.6095 8.3261 126.6127 55.6852 34.3896 176.4171 32 A 4.9904 7.9745 122.0203 51.1976 17.0297 179.1488 33 G 3.8013 8.1308 116.5206 45.4073 0.0000 169.7229 34 P 4.3844 0.0000 0.0000 65.2985 31.8774 178.1220 35 H 4.2392 7.6042 115.5359 56.8656 28.9052 174.8855 36 C 5.0491 7.5310 119.4351 53.6413 43.1227 172.0389 37 P 4.2607 0.0000 0.0000 63.6676 31.7093 177.2600 38 T 4.4825 7.4924 113.2218 60.5488 68.8527 173.9890 39 A 4.1722 8.4260 127.9744 52.1523 19.3997 176.7817 40 Q 4.5719 8.8505 122.8549 54.0988 32.4895 173.8434 41 L 5.1060 8.4265 125.5366 54.1551 44.1667 175.6965 42 I 4.6234 8.2068 122.4634 59.8248 41.0378 173.6209 43 A 4.9517 8.4288 123.3880 51.4635 23.3886 174.9253 44 T 5.6370 8.6659 113.0839 62.3094 73.2061 174.7822 45 L 4.9345 8.1591 125.5235 53.1002 44.4799 176.0871 46 K 4.0164 7.6560 117.4769 60.0983 32.1510 177.8347 47 N 4.5857 8.0980 118.3102 51.9723 36.9936 171.4637 48 G 4.5658 7.8041 113.9872 44.9596 0.0000 170.1684 49 R 4.7237 8.9173 122.0490 54.7835 33.2523 175.0164 50 K 5.5504 8.5845 116.2973 54.5026 35.6088 176.2151 51 I 4.6670 8.0414 121.0620 60.7223 41.0025 173.3501 52 C 5.1348 8.1341 111.0449 55.2887 44.2024 173.9018 53 L 5.1094 8.2622 121.9404 53.2658 44.5038 174.3268 54 D 4.8962 8.4235 118.7039 52.2896 41.8552 174.8361 55 L 3.4093 8.0840 117.8850 54.7249 44.0136 176.2921 56 Q 4.6919 7.8047 117.1464 55.0446 28.9820 174.8478 57 A 4.7961 7.7148 118.7938 49.2546 22.3750 175.7087 58 P 4.3848 0.0000 0.0000 63.6718 31.6619 178.3727 59 L 3.8215 7.5729 121.5475 58.7283 42.2573 178.2935 60 Y 4.2681 8.1888 116.8244 59.5589 38.1296 177.7270 61 K 3.3400 6.9541 120.2453 58.6198 31.9798 179.1275 62 K 4.0392 7.7856 119.0452 58.9565 31.9218 179.2494 63 I 3.7096 7.4155 120.0584 64.3933 37.2600 178.0864 64 I 3.7047 7.7877 120.4023 64.5491 36.9797 178.7810 65 K 3.9889 8.0459 119.1706 59.3014 31.6126 179.4658 66 K 4.1050 7.8038 117.7784 58.7103 32.0411 178.7401 67 L 4.2703 7.5765 118.2764 56.5630 41.5326 178.5561 68 L 4.2214 7.8257 119.5847 57.1334 41.5486 178.5697 69 E 3.9398 7.8997 116.9511 59.3035 29.1613 177.1425 70 S 4.2878 7.5898 117.1120 58.2843 62.4641 173.2961 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 3 M 8.30 4.35 0.00 2.02 2.19 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.57 0.00 4 S 7.98 4.03 0.00 3.93 3.81 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 0.00 0.00 0.00 5 A 8.83 3.62 1.32 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 6 K 8.50 3.94 0.00 1.67 1.69 0.00 1.93 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.30 1.42 7.81 7 E 8.88 3.66 0.00 2.15 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 2.21 2.31 0.00 8 L 8.01 4.62 0.00 1.67 1.63 1.06 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 9 R 7.85 4.63 0.00 1.71 1.73 0.00 3.13 0.00 0.00 3.07 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.56 0.00 10 C 7.77 4.93 0.00 2.94 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 11 Q 8.75 3.90 0.00 2.03 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 7.43 0.00 0.00 0.00 0.00 0.00 2.33 2.33 0.00 12 C 7.77 4.60 0.00 2.91 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 13 V 7.33 4.05 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 0.70 0.00 0.00 0.93 0.00 0.00 14 K 8.70 3.72 0.00 1.88 1.17 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.32 1.44 7.81 15 T 8.64 4.44 4.24 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 1.29 0.00 0.00 16 T 8.15 4.33 4.52 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 1.22 0.00 0.00 17 S 7.63 4.43 0.00 3.87 3.85 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 18 Q 7.47 4.01 0.00 2.14 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.62 0.00 0.00 0.00 0.00 0.00 2.38 2.32 0.00 19 V 7.15 4.09 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 0.81 0.00 0.00 0.95 0.00 0.00 20 R 8.14 4.70 0.00 1.82 1.81 0.00 3.25 0.00 0.00 3.28 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.59 0.00 21 P 0.00 4.59 0.00 2.19 2.06 0.00 3.90 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.99 0.00 22 R 7.87 4.66 0.00 1.86 1.78 0.00 3.18 0.00 0.00 3.24 7.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.36 0.00 23 H 7.92 4.60 0.00 3.31 3.45 0.00 5.46 0.00 0.00 0.00 0.00 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 I 7.23 4.16 1.90 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 1.42 0.95 0.93 0.00 0.00 25 T 8.41 4.54 4.23 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 1.21 0.00 0.00 26 S 7.76 4.72 0.00 3.76 3.75 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 27 L 8.20 4.93 0.00 1.63 1.50 0.98 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.85 4.54 0.00 1.97 1.83 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 2.27 2.24 0.00 29 V 8.06 4.50 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 0.64 0.00 0.00 0.91 0.00 0.00 30 I 8.54 4.36 1.96 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 1.11 0.88 0.91 0.00 0.00 31 K 8.33 4.61 0.00 1.75 1.73 0.00 1.75 0.00 0.00 1.69 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.39 1.43 7.81 32 A 7.97 4.99 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 33 G 8.13 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 34 P 0.00 4.38 0.00 2.17 2.18 0.00 3.39 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.87 0.00 35 H 7.60 4.24 0.00 3.39 3.62 0.00 5.39 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 C 7.53 5.05 0.00 2.99 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 37 P 0.00 4.26 0.00 2.20 2.25 0.00 3.41 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 2.01 0.00 38 T 7.49 4.48 4.23 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 1.20 0.00 0.00 39 A 8.43 4.17 1.18 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 0.00 0.00 0.00 40 Q 8.85 4.57 0.00 2.08 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.72 0.00 0.00 0.00 0.00 0.00 2.22 2.41 0.00 41 L 8.43 5.11 0.00 1.74 1.60 0.65 0.48 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 42 I 8.21 4.62 2.00 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 1.32 1.24 1.01 0.00 0.00 43 A 8.43 4.95 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 44 T 8.67 5.64 4.23 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 1.28 0.00 0.00 45 L 8.16 4.93 0.00 1.58 1.50 0.85 0.93 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 46 K 7.66 4.02 0.00 1.56 1.82 0.00 1.71 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.50 7.81 47 N 8.10 4.59 0.00 2.74 2.77 0.00 0.00 7.00 7.63 0.00 0.00 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 G 7.80 4.57 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 49 R 8.92 4.72 0.00 1.94 2.02 0.00 2.74 0.00 0.00 3.25 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.57 0.00 50 K 8.58 5.55 0.00 1.58 1.72 0.00 1.65 0.00 0.00 2.41 0.00 0.00 2.88 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.30 1.39 7.81 51 I 8.04 4.67 1.88 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 1.42 0.57 0.92 0.00 0.00 52 C 8.13 5.13 0.00 3.14 3.15 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 0.00 0.00 0.00 0.00 53 L 8.26 5.11 0.00 1.60 1.67 1.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 54 D 8.42 4.90 0.00 2.67 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.08 3.41 0.00 1.26 1.50 0.51 0.61 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 56 Q 7.80 4.69 0.00 2.06 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.54 0.00 0.00 0.00 0.00 0.00 2.30 2.35 0.00 57 A 7.71 4.80 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 58 P 0.00 4.38 0.00 2.27 2.29 0.00 3.74 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.03 0.00 59 L 7.57 3.82 0.00 1.85 1.79 0.94 0.85 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 60 Y 8.19 4.27 0.00 3.28 3.27 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 61 K 6.95 3.34 0.00 1.42 1.68 0.00 1.56 0.00 0.00 1.51 0.00 0.00 2.86 0.00 0.00 2.96 0.00 0.00 0.00 0.00 0.95 1.12 7.81 62 K 7.79 4.04 0.00 2.00 1.82 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.43 7.81 63 I 7.42 3.71 2.14 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 1.67 0.59 0.95 0.00 0.00 64 I 7.79 3.70 1.71 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 1.58 0.76 0.89 0.00 0.00 65 K 8.05 3.99 0.00 1.89 1.81 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.39 1.55 7.81 66 K 7.80 4.10 0.00 2.01 1.87 0.00 1.69 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.47 1.52 7.81 67 L 7.58 4.27 0.00 1.78 1.72 0.96 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 68 L 7.83 4.22 0.00 1.82 1.69 0.91 0.78 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 69 E 7.90 3.94 0.00 2.11 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 2.31 2.44 0.00 70 S 7.59 4.29 0.00 3.88 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