Protein in water 209 1MET N 1 2.228 2.058 1.982 -0.1800 -0.2358 0.2623 1MET H1 2 2.258 2.007 2.063 -0.9574 0.1470 0.7966 1MET H2 3 2.169 2.000 1.926 0.4754 0.2698 -0.9930 1MET CA 4 2.158 2.183 2.013 0.5155 0.2285 -0.0043 1MET CB 5 2.031 2.169 2.098 0.6770 0.0030 0.2007 1MET CG 6 1.917 2.090 2.034 0.3474 0.1370 0.6244 1MET SD 7 1.769 2.074 2.141 -0.0921 -0.0024 0.0035 1MET CE 8 1.841 1.988 2.279 0.2666 0.0226 -0.1667 1MET C 9 2.258 2.269 2.090 0.3455 0.1584 0.2984 1MET O 10 2.243 2.299 2.208 0.1998 0.1212 0.2900 2LYSH N 11 2.346 2.322 2.006 -0.0074 -0.2260 -0.3268 2LYSH H 12 2.342 2.309 1.907 2.4729 0.5361 -0.5986 2LYSH CA 13 2.458 2.403 2.057 -0.5552 0.3064 0.0570 2LYSH CB 14 2.593 2.341 2.020 -0.6511 -0.0782 0.3355 2LYSH CG 15 2.697 2.375 2.127 -0.0753 0.1502 -0.2780 2LYSH CD 16 2.838 2.324 2.097 0.0983 0.8795 -0.7280 2LYSH CE 17 2.931 2.353 2.215 -0.4361 0.2989 -0.1470 2LYSH NZ 18 3.054 2.276 2.190 -0.4212 0.2494 0.0759 2LYSH HZ1 19 3.090 2.281 2.097 1.6763 0.4243 0.8528 2LYSH HZ2 20 3.124 2.311 2.252 -2.3012 -0.2664 2.6414 2LYSH HZ3 21 3.042 2.183 2.223 0.4053 0.2462 0.3912 2LYSH C 22 2.438 2.540 1.993 0.5627 0.4450 -0.0249 2LYSH O 23 2.373 2.561 1.891 0.9831 0.1270 -0.3604 3GLN N 24 2.455 2.627 2.092 -0.1372 0.4108 0.1315 3GLN H 25 2.432 2.610 2.188 -1.5217 -0.2236 -0.2812 3GLN CA 26 2.470 2.769 2.058 -0.3877 0.4824 0.3139 3GLN CB 27 2.380 2.863 2.139 -0.0745 0.0228 1.2090 3GLN CG 28 2.235 2.833 2.099 0.2408 0.3748 -0.2675 3GLN CD 29 2.141 2.931 2.170 -0.0925 0.1835 -0.4385 3GLN OE1 30 2.123 3.047 2.131 0.0889 0.4866 0.3554 3GLN NE2 31 2.062 2.881 2.263 0.1801 0.1540 -0.2190 3GLN HE21 32 2.057 2.781 2.258 -0.0522 0.2025 -1.2413 3GLN HE22 33 2.025 2.925 2.345 -1.3995 -2.7983 0.8161 3GLN C 34 2.613 2.820 2.037 -0.4796 0.7966 0.4445 3GLN O 35 2.692 2.808 2.130 0.5163 0.8321 -0.3834 4LEU N 36 2.641 2.852 1.911 -0.2006 -0.7414 0.0991 4LEU H 37 2.566 2.895 1.859 0.4250 -0.2923 -0.4472 4LEU CA 38 2.776 2.881 1.861 -0.2217 -0.1500 0.3773 4LEU CB 39 2.820 2.758 1.783 -0.2055 0.3136 -0.3532 4LEU CG 40 2.847 2.638 1.874 0.3896 0.4387 -0.3572 4LEU CD1 41 2.863 2.512 1.788 -0.0659 -0.1009 0.3382 4LEU CD2 42 2.963 2.677 1.967 -0.0430 -0.1143 0.4262 4LEU C 43 2.780 3.011 1.781 -0.2129 -0.3982 -0.0281 4LEU O 44 2.737 3.017 1.666 -0.0979 -0.1783 -0.0614 5ALA N 45 2.818 3.123 1.843 -0.0654 -0.1335 -0.5866 5ALA H 46 2.856 3.113 1.935 -2.5306 0.9031 0.6174 5ALA CA 47 2.864 3.241 1.768 0.0474 -0.1115 -0.4840 5ALA CB 48 2.839 3.371 1.846 0.1252 -0.1942 -0.3185 5ALA C 49 3.009 3.254 1.721 0.1514 -0.3588 -0.2397 5ALA O 50 3.094 3.195 1.786 0.2607 -0.0075 -0.0606 6ASP N 51 3.015 3.297 1.595 0.0011 0.1587 -0.0734 6ASP H 52 2.936 3.322 1.540 -0.6894 -0.0386 0.8164 6ASP CA 53 3.147 3.333 1.541 0.0938 0.2565 0.2104 6ASP CB 54 3.170 3.253 1.412 -0.2766 0.6131 -0.0810 6ASP CG 55 3.315 3.261 1.365 -0.1494 0.4387 0.2718 6ASP OD1 56 3.385 3.362 1.389 0.0193 0.5335 -0.5596 6ASP OD2 57 3.375 3.160 1.323 -0.3762 0.4675 -0.1375 6ASP C 58 3.159 3.483 1.515 0.9326 0.1566 -0.0283 6ASP O 59 3.077 3.535 1.439 0.5240 -0.2421 0.1357 7SER N 60 3.242 3.558 1.587 0.0663 0.5054 0.6295 7SER H 61 3.310 3.512 1.643 0.8107 -0.0561 -0.6843 7SER CA 62 3.253 3.705 1.589 -0.1819 0.5590 -0.6933 7SER CB 63 3.177 3.765 1.708 -0.7592 -0.2148 -0.6601 7SER OG 64 3.147 3.904 1.704 0.8516 0.1765 -0.1763 7SER HG 65 3.212 3.942 1.769 -0.6114 -1.4787 2.3907 7SER C 66 3.392 3.766 1.574 0.0159 0.4181 0.4209 7SER O 67 3.486 3.725 1.640 0.0890 0.2782 0.2318 8LEU N 68 3.402 3.865 1.485 -0.2490 -0.2269 -0.3436 8LEU H 69 3.321 3.897 1.435 -1.5675 -0.8776 1.2741 8LEU CA 70 3.531 3.929 1.457 0.0217 -0.4022 0.4736 8LEU CB 71 3.590 3.910 1.317 -0.0793 0.0359 0.3693 8LEU CG 72 3.587 3.760 1.287 0.1581 -0.0832 0.9355 8LEU CD1 73 3.582 3.729 1.138 0.1943 -0.1186 0.9410 8LEU CD2 74 3.695 3.680 1.361 -0.0130 -0.6802 0.5543 8LEU C 75 3.531 4.077 1.495 0.1702 -0.2749 -0.0135 8LEU O 76 3.510 4.164 1.411 0.5651 -0.0961 0.0677 9MET N 77 3.580 4.107 1.615 -0.1413 0.2370 -0.0106 9MET H 78 3.643 4.044 1.661 -0.9005 -0.5085 0.0343 9MET CA 79 3.588 4.244 1.667 0.2502 0.2725 -0.1647 9MET CB 80 3.476 4.257 1.770 -0.0166 -0.3278 -0.3743 9MET CG 81 3.480 4.397 1.833 0.1489 -0.7081 0.4754 9MET SD 82 3.348 4.459 1.944 0.0247 0.1123 -0.1273 9MET CE 83 3.433 4.600 2.011 0.1534 0.0691 -0.1985 9MET C 84 3.726 4.285 1.718 0.3362 -0.1855 -0.0262 9MET O 85 3.775 4.233 1.818 -0.3171 0.0615 0.4262 10GLN N 86 3.747 4.413 1.689 0.1234 -0.0417 0.4542 10GLN H 87 3.686 4.470 1.633 -1.3229 -1.5383 0.4314 10GLN CA 88 3.866 4.488 1.732 0.0782 0.3273 -0.0571 10GLN CB 89 3.979 4.510 1.632 -0.1168 0.6649 -0.2064 10GLN CG 90 4.054 4.384 1.589 0.2785 0.6328 0.5640 10GLN CD 91 4.126 4.398 1.454 0.0720 -0.7374 0.2903 10GLN OE1 92 4.229 4.465 1.449 -0.5164 0.1607 -0.1009 10GLN NE2 93 4.073 4.354 1.341 -0.2031 -0.0927 0.1622 10GLN HE21 94 3.984 4.310 1.335 0.0279 -0.9758 2.3564 10GLN HE22 95 4.110 4.394 1.257 -1.0970 0.0787 -0.1613 10GLN C 96 3.842 4.626 1.795 -0.1590 -0.0467 0.6827 10GLN O 97 3.735 4.680 1.769 0.2128 0.1636 -0.4702 11LEU N 98 3.929 4.653 1.891 0.0786 -0.0587 0.4722 11LEU H 99 4.001 4.587 1.910 -0.6790 -1.0431 0.0200 11LEU CA 100 3.932 4.788 1.950 -0.1829 0.0780 0.1717 11LEU CB 101 3.870 4.771 2.088 -0.5003 0.1965 0.0467 11LEU CG 102 3.863 4.900 2.170 0.5401 0.0870 0.3184 11LEU CD1 103 3.759 4.999 2.116 0.5268 -0.0131 0.1583 11LEU CD2 104 3.828 4.850 2.310 0.0885 0.4756 0.3476 11LEU C 105 4.073 4.844 1.935 0.0353 -0.6025 -0.3778 11LEU O 106 4.127 4.904 2.028 0.2058 0.2112 -0.9820 12ALA N 107 4.132 4.828 1.817 -0.0088 -0.1545 -0.4630 12ALA H 108 4.089 4.792 1.734 -0.2193 0.4892 -0.6446 12ALA CA 109 4.272 4.867 1.792 -0.0200 0.3283 0.1932 12ALA CB 110 4.317 4.779 1.675 0.0272 0.1087 0.3756 12ALA C 111 4.298 5.017 1.791 -0.1547 0.3548 0.5965 12ALA O 112 4.227 5.099 1.732 0.0432 -0.0250 -0.1743 13ARG N 113 4.401 5.055 1.866 0.3326 -0.3412 0.2834 13ARG H 114 4.462 4.990 1.910 -0.2913 1.3850 4.0678 13ARG CA 115 4.433 5.196 1.892 -0.0322 -0.1855 -0.0838 13ARG CB 116 4.419 5.211 2.044 0.2952 0.3550 -0.1018 13ARG CG 117 4.443 5.352 2.099 0.2167 0.3126 0.0436 13ARG CD 118 4.433 5.350 2.251 -0.8583 -0.3355 -0.0274 13ARG NE 119 4.428 5.486 2.307 -0.2801 -0.1473 -0.4293 13ARG HE 120 4.440 5.559 2.240 -2.3165 -1.0993 -1.9135 13ARG CZ 121 4.398 5.520 2.433 -0.0198 0.0181 -0.4107 13ARG NH1 122 4.377 5.422 2.522 0.5767 0.2930 0.0454 13ARG HH11 123 4.406 5.331 2.494 1.2250 0.2835 0.7209 13ARG HH12 124 4.365 5.444 2.619 -2.1605 1.1110 -0.3792 13ARG NH2 125 4.401 5.651 2.463 -0.3569 0.0892 -0.6810 13ARG HH21 126 4.407 5.726 2.398 -2.1532 2.9819 2.1933 13ARG HH22 127 4.401 5.678 2.560 2.4619 -1.2128 -0.2240 13ARG C 128 4.575 5.236 1.849 0.1585 -0.8755 -0.1014 13ARG O 129 4.669 5.178 1.902 0.0558 -0.2420 0.7901 14GLN N 130 4.593 5.281 1.725 0.3955 -0.2787 0.1467 14GLN H 131 4.510 5.289 1.669 -0.6866 -0.5631 1.6252 14GLN CA 132 4.719 5.320 1.661 0.1171 0.0892 -0.1847 14GLN CB 133 4.738 5.223 1.544 0.1156 0.1821 -0.2633 14GLN CG 134 4.822 5.105 1.592 -0.5965 -0.1626 0.1532 14GLN CD 135 4.837 4.991 1.492 0.7951 -0.4182 0.6303 14GLN OE1 136 4.923 4.994 1.404 0.0978 0.2325 -0.0404 14GLN NE2 137 4.765 4.879 1.496 0.3316 -0.1698 -0.3638 14GLN HE21 138 4.703 4.861 1.572 1.2820 -0.9527 0.2466 14GLN HE22 139 4.768 4.806 1.427 0.3021 0.6571 -1.2553 14GLN C 140 4.704 5.466 1.617 -0.1876 0.0179 -0.3211 14GLN O 141 4.657 5.493 1.507 0.2515 0.5007 -0.3911 15VAL N 142 4.733 5.556 1.710 -0.7155 -0.0644 -0.0680 15VAL H 143 4.794 5.532 1.785 -0.8740 -1.8797 -0.4724 15VAL CA 144 4.737 5.701 1.683 -0.0298 -0.0131 0.2685 15VAL CB 145 4.639 5.789 1.760 -0.1202 0.1197 0.0049 15VAL CG1 146 4.497 5.755 1.713 -0.1760 0.1311 0.1615 15VAL CG2 147 4.644 5.777 1.913 0.1316 0.3664 0.0190 15VAL C 148 4.874 5.768 1.687 -0.0856 0.1104 0.1191 15VAL O 149 4.950 5.745 1.781 0.1492 0.6795 0.0795 16SER N 150 4.898 5.863 1.597 0.1335 -0.0973 -0.0415 16SER H 151 4.853 5.862 1.507 -2.1577 1.9903 0.9785 16SER CA 152 5.003 5.966 1.603 -0.0045 0.0234 0.3136 16SER CB 153 5.062 5.982 1.463 0.5693 0.2735 0.5811 16SER OG 154 5.157 5.882 1.423 -0.0510 -0.2592 0.4264 16SER HG 155 5.154 5.875 1.323 -0.5615 -0.7045 0.4677 16SER C 156 4.944 6.095 1.660 0.4096 0.2053 0.3314 16SER O 157 4.838 6.148 1.626 0.1497 -0.5097 0.0096 17ARG N 158 5.010 6.131 1.770 0.6270 0.4005 0.1395 17ARG H 159 5.038 6.059 1.832 -1.3180 -0.3555 0.2151 17ARG CA 160 4.996 6.267 1.825 0.1335 0.2258 0.4542 17ARG CB 161 4.924 6.248 1.959 0.5791 0.4580 0.7304 17ARG CG 162 4.825 6.363 1.979 -0.8912 -0.5765 -0.3726 17ARG CD 163 4.773 6.366 2.123 0.2313 -0.1731 0.0383 17ARG NE 164 4.655 6.452 2.139 -0.0086 -0.4394 -0.2896 17ARG HE 165 4.673 6.543 2.103 0.7782 -0.4239 0.1326 17ARG CZ 166 4.540 6.429 2.204 0.3374 0.0603 0.4994 17ARG NH1 167 4.517 6.314 2.268 0.2346 -0.0341 0.2903 17ARG HH11 168 4.582 6.238 2.273 1.0438 0.3872 -2.3500 17ARG HH12 169 4.430 6.291 2.312 0.4628 -1.5509 0.0046 17ARG NH2 170 4.430 6.493 2.163 0.2644 -0.5415 -0.2536 17ARG HH21 171 4.427 6.546 2.078 0.1891 -0.8242 -0.4303 17ARG HH22 172 4.343 6.464 2.204 -0.1471 -0.6595 -1.1764 17ARG C 173 5.138 6.325 1.832 0.3569 -0.2086 -0.3613 17ARG O 174 5.214 6.280 1.918 0.0341 0.1843 0.1370 18LEU N 175 5.179 6.392 1.725 -0.2785 -0.0143 -0.4883 18LEU H 176 5.130 6.400 1.638 1.0056 -0.0341 -1.2352 18LEU CA 177 5.308 6.462 1.718 -0.2146 -0.0486 0.2372 18LEU CB 178 5.360 6.486 1.576 -0.2651 -0.0744 0.2142 18LEU CG 179 5.395 6.356 1.503 -0.2525 -0.0896 0.2469 18LEU CD1 180 5.379 6.372 1.352 -0.1802 0.2439 0.2733 18LEU CD2 181 5.541 6.321 1.529 -0.0703 0.3507 -0.1640 18LEU C 182 5.312 6.590 1.800 -0.0386 -0.1609 0.4053 18LEU O 183 5.242 6.687 1.774 0.5636 0.0846 -0.3337 19GLU N 184 5.378 6.585 1.916 1.1129 0.3455 -0.2071 19GLU H 185 5.422 6.500 1.946 0.8314 -0.0358 -0.8543 19GLU CA 186 5.368 6.692 2.016 -0.4473 0.1287 -0.1063 19GLU CB 187 5.303 6.641 2.145 -0.1354 0.3934 0.1582 19GLU CG 188 5.162 6.585 2.123 -0.2275 0.4313 0.6304 19GLU CD 189 5.108 6.523 2.252 -0.4125 -0.6485 0.0478 19GLU OE1 190 5.117 6.399 2.270 0.8717 -0.5529 0.1943 19GLU OE2 191 5.052 6.602 2.330 -0.0205 -0.5641 0.2488 19GLU C 192 5.511 6.738 2.043 -0.4301 -0.1063 0.2201 19GLU O 193 5.576 6.707 2.143 -0.0515 -0.2282 -0.0588 20SER N 194 5.564 6.810 1.944 -0.3791 0.3228 0.5537 20SER H 195 5.520 6.828 1.856 -0.3605 -1.1144 0.2236 20SER CA 196 5.695 6.876 1.947 -0.2406 0.0737 0.1465 20SER CB 197 5.796 6.787 1.873 -0.2973 0.6063 -0.5862 20SER OG 198 5.924 6.844 1.901 -0.1764 -0.0389 0.2003 20SER HG 199 5.930 6.848 2.001 0.4313 0.2403 0.1609 20SER C 200 5.689 7.019 1.893 1.0822 -0.1230 -0.5728 20SER O 201 5.672 7.039 1.773 0.1509 0.3867 -0.3617 21ALA N 202 5.721 7.113 1.981 0.3319 -0.4478 0.0638 21ALA H 203 5.732 7.085 2.076 3.4063 0.5293 0.1413 21ALA CA 204 5.716 7.258 1.956 0.2363 -0.4115 0.2835 21ALA CB 205 5.772 7.339 2.072 0.2210 -0.3440 0.2447 21ALA C 206 5.790 7.289 1.825 -0.2234 0.0586 0.1308 21ALA OT 207 5.749 7.388 1.766 -0.3517 -0.1326 -0.1056 21ALA O 208 5.911 7.234 1.794 -0.3874 -0.3951 0.2766 21ALA HO 209 5.943 7.283 1.713 0.2270 2.4297 2.0616 7.78470 9.30790 3.99145