USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 337 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : X 13 SER OG : rot -149:sc= 0.355 USER MOD Single : X 15 SER OG : rot -160:sc= -1.95! USER MOD Single : X 16 GLN : amide:sc= -1.39 K(o=-1.4,f=-4.5!) USER MOD Single : X 17 MET CE :methyl 167:sc= -1.51 (180deg=-2.05) USER MOD Single : X 19 SER OG : rot -97:sc= 1.28 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= -0.0552 USER MOD Single : X 30 THR OG1 : rot 180:sc=0.000421 USER MOD Single : X 34 GLN : amide:sc= 1.2 K(o=1.2,f=-0.13) USER MOD Single : X 35 THR OG1 : rot -81:sc= 1.27 USER MOD Single : X 36 LYS NZ :NH3+ -157:sc= -0.174 (180deg=-0.835) USER MOD Single : X 37 ASN : amide:sc= -0.832 K(o=-0.83,f=-1.4) USER MOD Single : X 38 TYR OH : rot 180:sc= 0 USER MOD Single : X 46 THR OG1 : rot 66:sc= 1.85 USER MOD Single : X 48 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.1!) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.206 7.525 -1.252 1.00 0.00 N ATOM 65 CA ALA X 6 30.169 8.458 -0.132 1.00 0.00 C ATOM 66 C ALA X 6 29.255 7.937 0.962 1.00 0.00 C ATOM 67 O ALA X 6 28.621 8.707 1.683 1.00 0.00 O ATOM 68 CB ALA X 6 29.703 9.833 -0.590 1.00 0.00 C ATOM 0 HA ALA X 6 31.179 8.549 0.266 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.683 10.513 0.262 1.00 0.00 H new ATOM 0 HB2 ALA X 6 30.389 10.217 -1.345 1.00 0.00 H new ATOM 0 HB3 ALA X 6 28.703 9.755 -1.016 1.00 0.00 H new ATOM 74 N ASP X 7 29.289 6.631 1.154 1.00 0.00 N ATOM 75 CA ASP X 7 28.575 6.000 2.249 1.00 0.00 C ATOM 76 C ASP X 7 29.473 6.045 3.468 1.00 0.00 C ATOM 77 O ASP X 7 30.681 5.978 3.314 1.00 0.00 O ATOM 78 CB ASP X 7 28.220 4.546 1.871 1.00 0.00 C ATOM 79 CG ASP X 7 27.571 3.760 2.996 1.00 0.00 C ATOM 80 OD1 ASP X 7 28.280 3.376 3.941 1.00 0.00 O ATOM 81 OD2 ASP X 7 26.349 3.532 2.938 1.00 0.00 O ATOM 0 H ASP X 7 29.807 5.983 0.561 1.00 0.00 H new ATOM 0 HA ASP X 7 27.642 6.521 2.461 1.00 0.00 H new ATOM 0 HB2 ASP X 7 27.547 4.558 1.014 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.128 4.030 1.557 1.00 0.00 H new ATOM 86 N PRO X 8 28.919 6.194 4.685 1.00 0.00 N ATOM 87 CA PRO X 8 29.709 6.268 5.928 1.00 0.00 C ATOM 88 C PRO X 8 30.847 5.237 5.984 1.00 0.00 C ATOM 89 O PRO X 8 31.877 5.462 6.624 1.00 0.00 O ATOM 90 CB PRO X 8 28.669 5.967 7.004 1.00 0.00 C ATOM 91 CG PRO X 8 27.380 6.463 6.440 1.00 0.00 C ATOM 92 CD PRO X 8 27.477 6.335 4.941 1.00 0.00 C ATOM 0 HA PRO X 8 30.209 7.231 6.034 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.621 4.900 7.220 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.911 6.471 7.940 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.542 5.881 6.823 1.00 0.00 H new ATOM 0 HG3 PRO X 8 27.206 7.500 6.728 1.00 0.00 H new ATOM 0 HD2 PRO X 8 26.921 5.470 4.578 1.00 0.00 H new ATOM 0 HD3 PRO X 8 27.067 7.211 4.439 1.00 0.00 H new ATOM 100 N ARG X 9 30.664 4.129 5.278 1.00 0.00 N ATOM 101 CA ARG X 9 31.663 3.074 5.191 1.00 0.00 C ATOM 102 C ARG X 9 32.764 3.411 4.182 1.00 0.00 C ATOM 103 O ARG X 9 33.932 3.096 4.395 1.00 0.00 O ATOM 104 CB ARG X 9 30.981 1.785 4.750 1.00 0.00 C ATOM 105 CG ARG X 9 29.849 1.345 5.658 1.00 0.00 C ATOM 106 CD ARG X 9 29.040 0.231 5.016 1.00 0.00 C ATOM 107 NE ARG X 9 27.941 -0.217 5.864 1.00 0.00 N ATOM 108 CZ ARG X 9 26.830 0.481 6.076 1.00 0.00 C ATOM 109 NH1 ARG X 9 26.652 1.666 5.497 1.00 0.00 N ATOM 110 NH2 ARG X 9 25.895 -0.006 6.873 1.00 0.00 N ATOM 0 H ARG X 9 29.814 3.937 4.747 1.00 0.00 H new ATOM 0 HA ARG X 9 32.122 2.965 6.174 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.592 1.919 3.740 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.725 0.990 4.703 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.254 1.003 6.611 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.200 2.194 5.873 1.00 0.00 H new ATOM 0 HD2 ARG X 9 28.642 0.578 4.063 1.00 0.00 H new ATOM 0 HD3 ARG X 9 29.696 -0.612 4.800 1.00 0.00 H new ATOM 0 HE ARG X 9 28.031 -1.123 6.323 1.00 0.00 H new ATOM 0 HH11 ARG X 9 27.372 2.047 4.883 1.00 0.00 H new ATOM 0 HH12 ARG X 9 25.795 2.193 5.667 1.00 0.00 H new ATOM 0 HH21 ARG X 9 26.028 -0.912 7.321 1.00 0.00 H new ATOM 0 HH22 ARG X 9 25.040 0.525 7.040 1.00 0.00 H new ATOM 124 N LEU X 10 32.367 3.917 3.019 1.00 0.00 N ATOM 125 CA LEU X 10 33.294 4.124 1.924 1.00 0.00 C ATOM 126 C LEU X 10 33.779 5.562 1.849 1.00 0.00 C ATOM 127 O LEU X 10 34.857 5.809 1.342 1.00 0.00 O ATOM 128 CB LEU X 10 32.660 3.684 0.603 1.00 0.00 C ATOM 129 CG LEU X 10 32.455 2.169 0.482 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.742 1.817 -0.809 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.790 1.442 0.559 1.00 0.00 C ATOM 0 H LEU X 10 31.406 4.190 2.815 1.00 0.00 H new ATOM 0 HA LEU X 10 34.173 3.507 2.112 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.696 4.180 0.492 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.289 4.022 -0.220 1.00 0.00 H new ATOM 0 HG LEU X 10 31.831 1.848 1.316 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.610 0.737 -0.869 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.767 2.304 -0.830 1.00 0.00 H new ATOM 0 HD13 LEU X 10 32.336 2.157 -1.657 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.625 0.368 0.471 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.434 1.778 -0.253 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.268 1.659 1.514 1.00 0.00 H new ATOM 143 N ILE X 11 33.105 6.476 2.528 1.00 0.00 N ATOM 144 CA ILE X 11 33.645 7.818 2.686 1.00 0.00 C ATOM 145 C ILE X 11 34.823 7.748 3.656 1.00 0.00 C ATOM 146 O ILE X 11 35.702 8.611 3.681 1.00 0.00 O ATOM 147 CB ILE X 11 32.580 8.823 3.194 1.00 0.00 C ATOM 148 CG1 ILE X 11 33.113 10.255 3.114 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.155 8.499 4.620 1.00 0.00 C ATOM 150 CD1 ILE X 11 32.124 11.295 3.590 1.00 0.00 C ATOM 0 H ILE X 11 32.200 6.319 2.971 1.00 0.00 H new ATOM 0 HA ILE X 11 33.972 8.182 1.712 1.00 0.00 H new ATOM 0 HB ILE X 11 31.705 8.737 2.550 1.00 0.00 H new ATOM 0 HG12 ILE X 11 34.022 10.330 3.711 1.00 0.00 H new ATOM 0 HG13 ILE X 11 33.390 10.474 2.083 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.407 9.220 4.950 1.00 0.00 H new ATOM 0 HG22 ILE X 11 31.731 7.496 4.654 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.022 8.549 5.278 1.00 0.00 H new ATOM 0 HD11 ILE X 11 32.569 12.286 3.505 1.00 0.00 H new ATOM 0 HD12 ILE X 11 31.224 11.248 2.978 1.00 0.00 H new ATOM 0 HD13 ILE X 11 31.865 11.101 4.631 1.00 0.00 H new ATOM 162 N GLU X 12 34.867 6.642 4.385 1.00 0.00 N ATOM 163 CA GLU X 12 35.963 6.353 5.289 1.00 0.00 C ATOM 164 C GLU X 12 37.025 5.481 4.611 1.00 0.00 C ATOM 165 O GLU X 12 38.215 5.790 4.664 1.00 0.00 O ATOM 166 CB GLU X 12 35.426 5.657 6.545 1.00 0.00 C ATOM 167 CG GLU X 12 36.492 5.342 7.581 1.00 0.00 C ATOM 168 CD GLU X 12 37.140 6.579 8.159 1.00 0.00 C ATOM 169 OE1 GLU X 12 36.716 7.698 7.817 1.00 0.00 O ATOM 170 OE2 GLU X 12 38.076 6.428 8.966 1.00 0.00 O ATOM 0 H GLU X 12 34.144 5.923 4.364 1.00 0.00 H new ATOM 0 HA GLU X 12 36.435 7.294 5.571 1.00 0.00 H new ATOM 0 HB2 GLU X 12 34.666 6.291 7.002 1.00 0.00 H new ATOM 0 HB3 GLU X 12 34.934 4.730 6.252 1.00 0.00 H new ATOM 0 HG2 GLU X 12 36.045 4.762 8.389 1.00 0.00 H new ATOM 0 HG3 GLU X 12 37.259 4.716 7.125 1.00 0.00 H new ATOM 177 N SER X 13 36.615 4.304 4.147 1.00 0.00 N ATOM 178 CA SER X 13 37.569 3.303 3.674 1.00 0.00 C ATOM 179 C SER X 13 37.853 3.396 2.171 1.00 0.00 C ATOM 180 O SER X 13 38.915 2.974 1.719 1.00 0.00 O ATOM 181 CB SER X 13 37.057 1.903 4.013 1.00 0.00 C ATOM 182 OG SER X 13 36.685 1.819 5.378 1.00 0.00 O ATOM 0 H SER X 13 35.637 4.020 4.088 1.00 0.00 H new ATOM 0 HA SER X 13 38.511 3.503 4.185 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.201 1.662 3.383 1.00 0.00 H new ATOM 0 HB3 SER X 13 37.830 1.166 3.796 1.00 0.00 H new ATOM 0 HG SER X 13 36.828 0.905 5.700 1.00 0.00 H new ATOM 188 N LEU X 14 36.945 3.984 1.402 1.00 0.00 N ATOM 189 CA LEU X 14 37.172 4.151 -0.022 1.00 0.00 C ATOM 190 C LEU X 14 37.762 5.514 -0.271 1.00 0.00 C ATOM 191 O LEU X 14 38.711 5.665 -1.030 1.00 0.00 O ATOM 192 CB LEU X 14 35.869 3.989 -0.810 1.00 0.00 C ATOM 193 CG LEU X 14 35.969 4.256 -2.314 1.00 0.00 C ATOM 194 CD1 LEU X 14 36.827 3.201 -2.989 1.00 0.00 C ATOM 195 CD2 LEU X 14 34.583 4.298 -2.935 1.00 0.00 C ATOM 0 H LEU X 14 36.054 4.349 1.739 1.00 0.00 H new ATOM 0 HA LEU X 14 37.865 3.381 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.500 2.974 -0.663 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.124 4.663 -0.388 1.00 0.00 H new ATOM 0 HG LEU X 14 36.444 5.226 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU X 14 36.886 3.409 -4.057 1.00 0.00 H new ATOM 0 HD12 LEU X 14 37.829 3.218 -2.561 1.00 0.00 H new ATOM 0 HD13 LEU X 14 36.383 2.218 -2.834 1.00 0.00 H new ATOM 0 HD21 LEU X 14 34.669 4.489 -4.005 1.00 0.00 H new ATOM 0 HD22 LEU X 14 34.084 3.342 -2.776 1.00 0.00 H new ATOM 0 HD23 LEU X 14 34.000 5.093 -2.471 1.00 0.00 H new ATOM 207 N SER X 15 37.143 6.519 0.329 1.00 0.00 N ATOM 208 CA SER X 15 37.552 7.890 0.117 1.00 0.00 C ATOM 209 C SER X 15 38.941 8.161 0.695 1.00 0.00 C ATOM 210 O SER X 15 39.632 9.072 0.244 1.00 0.00 O ATOM 211 CB SER X 15 36.520 8.855 0.696 1.00 0.00 C ATOM 212 OG SER X 15 35.241 8.628 0.116 1.00 0.00 O ATOM 0 H SER X 15 36.355 6.406 0.967 1.00 0.00 H new ATOM 0 HA SER X 15 37.612 8.055 -0.959 1.00 0.00 H new ATOM 0 HB2 SER X 15 36.463 8.729 1.777 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.832 9.883 0.511 1.00 0.00 H new ATOM 0 HG SER X 15 34.680 9.422 0.241 1.00 0.00 H new ATOM 218 N GLN X 16 39.389 7.297 1.604 1.00 0.00 N ATOM 219 CA GLN X 16 40.749 7.377 2.130 1.00 0.00 C ATOM 220 C GLN X 16 41.764 7.217 1.002 1.00 0.00 C ATOM 221 O GLN X 16 42.729 7.975 0.901 1.00 0.00 O ATOM 222 CB GLN X 16 40.956 6.295 3.207 1.00 0.00 C ATOM 223 CG GLN X 16 42.407 6.062 3.624 1.00 0.00 C ATOM 224 CD GLN X 16 43.106 5.028 2.758 1.00 0.00 C ATOM 225 OE1 GLN X 16 42.605 3.922 2.576 1.00 0.00 O ATOM 226 NE2 GLN X 16 44.261 5.381 2.213 1.00 0.00 N ATOM 0 H GLN X 16 38.831 6.535 1.990 1.00 0.00 H new ATOM 0 HA GLN X 16 40.899 8.356 2.585 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.380 6.570 4.091 1.00 0.00 H new ATOM 0 HB3 GLN X 16 40.545 5.355 2.839 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.952 7.004 3.570 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.434 5.737 4.664 1.00 0.00 H new ATOM 0 HE21 GLN X 16 44.645 6.310 2.388 1.00 0.00 H new ATOM 0 HE22 GLN X 16 44.766 4.724 1.618 1.00 0.00 H new ATOM 235 N MET X 17 41.569 6.187 0.191 1.00 0.00 N ATOM 236 CA MET X 17 42.495 5.879 -0.887 1.00 0.00 C ATOM 237 C MET X 17 42.085 6.568 -2.184 1.00 0.00 C ATOM 238 O MET X 17 42.908 6.757 -3.079 1.00 0.00 O ATOM 239 CB MET X 17 42.605 4.357 -1.074 1.00 0.00 C ATOM 240 CG MET X 17 41.270 3.630 -1.198 1.00 0.00 C ATOM 241 SD MET X 17 40.598 3.679 -2.869 1.00 0.00 S ATOM 242 CE MET X 17 41.795 2.672 -3.734 1.00 0.00 C ATOM 0 H MET X 17 40.776 5.550 0.260 1.00 0.00 H new ATOM 0 HA MET X 17 43.478 6.264 -0.615 1.00 0.00 H new ATOM 0 HB2 MET X 17 43.196 4.157 -1.968 1.00 0.00 H new ATOM 0 HB3 MET X 17 43.153 3.940 -0.229 1.00 0.00 H new ATOM 0 HG2 MET X 17 41.398 2.591 -0.894 1.00 0.00 H new ATOM 0 HG3 MET X 17 40.553 4.078 -0.510 1.00 0.00 H new ATOM 0 HE1 MET X 17 41.408 2.412 -4.719 1.00 0.00 H new ATOM 0 HE2 MET X 17 42.726 3.228 -3.846 1.00 0.00 H new ATOM 0 HE3 MET X 17 41.983 1.761 -3.166 1.00 0.00 H new ATOM 252 N LEU X 18 40.814 6.944 -2.280 1.00 0.00 N ATOM 253 CA LEU X 18 40.303 7.612 -3.472 1.00 0.00 C ATOM 254 C LEU X 18 40.874 9.021 -3.591 1.00 0.00 C ATOM 255 O LEU X 18 41.198 9.477 -4.686 1.00 0.00 O ATOM 256 CB LEU X 18 38.773 7.673 -3.434 1.00 0.00 C ATOM 257 CG LEU X 18 38.102 8.122 -4.736 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.391 7.134 -5.854 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.603 8.277 -4.538 1.00 0.00 C ATOM 0 H LEU X 18 40.119 6.798 -1.548 1.00 0.00 H new ATOM 0 HA LEU X 18 40.616 7.035 -4.343 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.393 6.686 -3.171 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.473 8.353 -2.637 1.00 0.00 H new ATOM 0 HG LEU X 18 38.514 9.091 -5.018 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.906 7.470 -6.771 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.467 7.071 -6.015 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.007 6.151 -5.580 1.00 0.00 H new ATOM 0 HD21 LEU X 18 36.144 8.596 -5.473 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.176 7.322 -4.231 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.413 9.024 -3.767 1.00 0.00 H new ATOM 271 N SER X 19 40.986 9.709 -2.461 1.00 0.00 N ATOM 272 CA SER X 19 41.508 11.070 -2.437 1.00 0.00 C ATOM 273 C SER X 19 43.016 11.099 -2.676 1.00 0.00 C ATOM 274 O SER X 19 43.525 11.988 -3.355 1.00 0.00 O ATOM 275 CB SER X 19 41.179 11.733 -1.097 1.00 0.00 C ATOM 276 OG SER X 19 41.561 10.903 -0.011 1.00 0.00 O ATOM 0 H SER X 19 40.721 9.345 -1.546 1.00 0.00 H new ATOM 0 HA SER X 19 41.031 11.624 -3.245 1.00 0.00 H new ATOM 0 HB2 SER X 19 41.694 12.691 -1.025 1.00 0.00 H new ATOM 0 HB3 SER X 19 40.110 11.940 -1.043 1.00 0.00 H new ATOM 0 HG SER X 19 40.784 10.395 0.302 1.00 0.00 H new ATOM 282 N MET X 20 43.732 10.166 -2.056 1.00 0.00 N ATOM 283 CA MET X 20 45.192 10.141 -2.141 1.00 0.00 C ATOM 284 C MET X 20 45.664 9.710 -3.528 1.00 0.00 C ATOM 285 O MET X 20 46.745 10.099 -3.976 1.00 0.00 O ATOM 286 CB MET X 20 45.765 9.205 -1.075 1.00 0.00 C ATOM 287 CG MET X 20 47.280 9.255 -0.964 1.00 0.00 C ATOM 288 SD MET X 20 47.891 10.891 -0.525 1.00 0.00 S ATOM 289 CE MET X 20 49.659 10.600 -0.512 1.00 0.00 C ATOM 0 H MET X 20 43.329 9.419 -1.491 1.00 0.00 H new ATOM 0 HA MET X 20 45.555 11.153 -1.964 1.00 0.00 H new ATOM 0 HB2 MET X 20 45.331 9.461 -0.109 1.00 0.00 H new ATOM 0 HB3 MET X 20 45.460 8.183 -1.301 1.00 0.00 H new ATOM 0 HG2 MET X 20 47.609 8.535 -0.214 1.00 0.00 H new ATOM 0 HG3 MET X 20 47.720 8.950 -1.913 1.00 0.00 H new ATOM 0 HE1 MET X 20 50.178 11.524 -0.256 1.00 0.00 H new ATOM 0 HE2 MET X 20 49.896 9.834 0.226 1.00 0.00 H new ATOM 0 HE3 MET X 20 49.980 10.265 -1.498 1.00 0.00 H new ATOM 299 N GLY X 21 44.870 8.890 -4.199 1.00 0.00 N ATOM 300 CA GLY X 21 45.258 8.418 -5.511 1.00 0.00 C ATOM 301 C GLY X 21 45.824 7.019 -5.466 1.00 0.00 C ATOM 302 O GLY X 21 46.817 6.721 -6.134 1.00 0.00 O ATOM 0 H GLY X 21 43.971 8.545 -3.862 1.00 0.00 H new ATOM 0 HA2 GLY X 21 44.393 8.438 -6.173 1.00 0.00 H new ATOM 0 HA3 GLY X 21 45.999 9.095 -5.935 1.00 0.00 H new ATOM 306 N PHE X 22 45.135 6.128 -4.769 1.00 0.00 N ATOM 307 CA PHE X 22 45.508 4.736 -4.751 1.00 0.00 C ATOM 308 C PHE X 22 44.504 3.978 -5.577 1.00 0.00 C ATOM 309 O PHE X 22 43.483 4.540 -5.980 1.00 0.00 O ATOM 310 CB PHE X 22 45.546 4.182 -3.324 1.00 0.00 C ATOM 311 CG PHE X 22 46.628 4.775 -2.469 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.941 4.789 -2.905 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.334 5.306 -1.223 1.00 0.00 C ATOM 314 CE1 PHE X 22 48.941 5.322 -2.120 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.332 5.843 -0.432 1.00 0.00 C ATOM 316 CZ PHE X 22 48.637 5.849 -0.884 1.00 0.00 C ATOM 0 H PHE X 22 44.313 6.353 -4.209 1.00 0.00 H new ATOM 0 HA PHE X 22 46.511 4.624 -5.163 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.582 4.362 -2.849 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.683 3.101 -3.368 1.00 0.00 H new ATOM 0 HD1 PHE X 22 48.186 4.377 -3.873 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.315 5.300 -0.867 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.961 5.326 -2.474 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.092 6.257 0.536 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.420 6.267 -0.268 1.00 0.00 H new ATOM 326 N SER X 23 44.757 2.712 -5.815 1.00 0.00 N ATOM 327 CA SER X 23 43.826 1.923 -6.586 1.00 0.00 C ATOM 328 C SER X 23 43.847 0.480 -6.118 1.00 0.00 C ATOM 329 O SER X 23 44.802 0.054 -5.463 1.00 0.00 O ATOM 330 CB SER X 23 44.183 1.976 -8.077 1.00 0.00 C ATOM 331 OG SER X 23 44.397 3.310 -8.519 1.00 0.00 O ATOM 0 H SER X 23 45.586 2.213 -5.492 1.00 0.00 H new ATOM 0 HA SER X 23 42.828 2.337 -6.441 1.00 0.00 H new ATOM 0 HB2 SER X 23 45.080 1.384 -8.258 1.00 0.00 H new ATOM 0 HB3 SER X 23 43.380 1.524 -8.660 1.00 0.00 H new ATOM 0 HG SER X 23 44.624 3.306 -9.472 1.00 0.00 H new ATOM 337 N ASP X 24 42.896 -0.308 -6.598 1.00 0.00 N ATOM 338 CA ASP X 24 42.938 -1.741 -6.371 1.00 0.00 C ATOM 339 C ASP X 24 44.054 -2.342 -7.200 1.00 0.00 C ATOM 340 O ASP X 24 44.284 -1.933 -8.339 1.00 0.00 O ATOM 341 CB ASP X 24 41.608 -2.419 -6.726 1.00 0.00 C ATOM 342 CG ASP X 24 41.185 -2.178 -8.156 1.00 0.00 C ATOM 343 OD1 ASP X 24 40.759 -1.050 -8.468 1.00 0.00 O ATOM 344 OD2 ASP X 24 41.288 -3.111 -8.970 1.00 0.00 O ATOM 0 H ASP X 24 42.096 0.017 -7.140 1.00 0.00 H new ATOM 0 HA ASP X 24 43.118 -1.910 -5.309 1.00 0.00 H new ATOM 0 HB2 ASP X 24 41.697 -3.492 -6.555 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.830 -2.053 -6.056 1.00 0.00 H new ATOM 349 N GLU X 25 44.750 -3.301 -6.627 1.00 0.00 N ATOM 350 CA GLU X 25 45.845 -3.950 -7.322 1.00 0.00 C ATOM 351 C GLU X 25 45.513 -5.420 -7.527 1.00 0.00 C ATOM 352 O GLU X 25 46.111 -6.297 -6.904 1.00 0.00 O ATOM 353 CB GLU X 25 47.141 -3.800 -6.523 1.00 0.00 C ATOM 354 CG GLU X 25 48.382 -3.642 -7.390 1.00 0.00 C ATOM 355 CD GLU X 25 49.660 -3.589 -6.582 1.00 0.00 C ATOM 356 OE1 GLU X 25 49.632 -3.966 -5.398 1.00 0.00 O ATOM 357 OE2 GLU X 25 50.701 -3.196 -7.140 1.00 0.00 O ATOM 0 H GLU X 25 44.579 -3.649 -5.684 1.00 0.00 H new ATOM 0 HA GLU X 25 45.987 -3.478 -8.294 1.00 0.00 H new ATOM 0 HB2 GLU X 25 47.054 -2.934 -5.867 1.00 0.00 H new ATOM 0 HB3 GLU X 25 47.265 -4.673 -5.883 1.00 0.00 H new ATOM 0 HG2 GLU X 25 48.436 -4.473 -8.093 1.00 0.00 H new ATOM 0 HG3 GLU X 25 48.293 -2.730 -7.981 1.00 0.00 H new ATOM 364 N GLY X 26 44.495 -5.675 -8.334 1.00 0.00 N ATOM 365 CA GLY X 26 44.028 -7.034 -8.539 1.00 0.00 C ATOM 366 C GLY X 26 42.514 -7.132 -8.581 1.00 0.00 C ATOM 367 O GLY X 26 41.967 -8.211 -8.801 1.00 0.00 O ATOM 0 H GLY X 26 43.981 -4.964 -8.853 1.00 0.00 H new ATOM 0 HA2 GLY X 26 44.439 -7.418 -9.472 1.00 0.00 H new ATOM 0 HA3 GLY X 26 44.407 -7.669 -7.738 1.00 0.00 H new ATOM 371 N GLY X 27 41.833 -6.011 -8.357 1.00 0.00 N ATOM 372 CA GLY X 27 40.383 -6.010 -8.368 1.00 0.00 C ATOM 373 C GLY X 27 39.808 -6.452 -7.045 1.00 0.00 C ATOM 374 O GLY X 27 38.723 -7.026 -6.993 1.00 0.00 O ATOM 0 H GLY X 27 42.261 -5.104 -8.168 1.00 0.00 H new ATOM 0 HA2 GLY X 27 40.023 -5.009 -8.603 1.00 0.00 H new ATOM 0 HA3 GLY X 27 40.026 -6.671 -9.158 1.00 0.00 H new ATOM 378 N TRP X 28 40.575 -6.249 -5.983 1.00 0.00 N ATOM 379 CA TRP X 28 40.186 -6.694 -4.655 1.00 0.00 C ATOM 380 C TRP X 28 39.542 -5.581 -3.843 1.00 0.00 C ATOM 381 O TRP X 28 39.064 -5.843 -2.756 1.00 0.00 O ATOM 382 CB TRP X 28 41.401 -7.218 -3.887 1.00 0.00 C ATOM 383 CG TRP X 28 42.546 -6.260 -3.914 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.608 -6.295 -4.757 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.718 -5.098 -3.096 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.434 -5.234 -4.507 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.906 -4.479 -3.502 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.980 -4.521 -2.064 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.374 -3.310 -2.913 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.442 -3.364 -1.477 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.627 -2.767 -1.906 1.00 0.00 C ATOM 0 H TRP X 28 41.477 -5.775 -6.018 1.00 0.00 H new ATOM 0 HA TRP X 28 39.455 -7.490 -4.795 1.00 0.00 H new ATOM 0 HB2 TRP X 28 41.118 -7.413 -2.853 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.716 -8.169 -4.316 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.776 -7.048 -5.513 1.00 0.00 H new ATOM 0 HE1 TRP X 28 45.308 -5.038 -4.996 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.059 -4.975 -1.729 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.294 -2.848 -3.239 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 41.879 -2.913 -0.673 1.00 0.00 H new ATOM 0 HH2 TRP X 28 43.961 -1.856 -1.432 1.00 0.00 H new ATOM 402 N LEU X 29 39.741 -4.326 -4.254 1.00 0.00 N ATOM 403 CA LEU X 29 39.380 -3.179 -3.404 1.00 0.00 C ATOM 404 C LEU X 29 37.976 -3.311 -2.811 1.00 0.00 C ATOM 405 O LEU X 29 37.797 -3.141 -1.608 1.00 0.00 O ATOM 406 CB LEU X 29 39.527 -1.863 -4.172 1.00 0.00 C ATOM 407 CG LEU X 29 39.019 -0.618 -3.444 1.00 0.00 C ATOM 408 CD1 LEU X 29 39.931 -0.271 -2.277 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.913 0.551 -4.410 1.00 0.00 C ATOM 0 H LEU X 29 40.144 -4.076 -5.157 1.00 0.00 H new ATOM 0 HA LEU X 29 40.078 -3.172 -2.567 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.580 -1.718 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.994 -1.953 -5.118 1.00 0.00 H new ATOM 0 HG LEU X 29 38.026 -0.829 -3.047 1.00 0.00 H new ATOM 0 HD11 LEU X 29 39.553 0.618 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU X 29 39.957 -1.104 -1.575 1.00 0.00 H new ATOM 0 HD13 LEU X 29 40.938 -0.077 -2.647 1.00 0.00 H new ATOM 0 HD21 LEU X 29 38.550 1.431 -3.878 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.895 0.763 -4.834 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.218 0.299 -5.211 1.00 0.00 H new ATOM 421 N THR X 30 37.009 -3.692 -3.630 1.00 0.00 N ATOM 422 CA THR X 30 35.660 -3.928 -3.139 1.00 0.00 C ATOM 423 C THR X 30 35.613 -5.174 -2.250 1.00 0.00 C ATOM 424 O THR X 30 35.057 -5.143 -1.151 1.00 0.00 O ATOM 425 CB THR X 30 34.696 -4.069 -4.318 1.00 0.00 C ATOM 426 OG1 THR X 30 35.182 -5.019 -5.250 1.00 0.00 O ATOM 427 CG2 THR X 30 34.472 -2.772 -5.065 1.00 0.00 C ATOM 0 H THR X 30 37.131 -3.844 -4.631 1.00 0.00 H new ATOM 0 HA THR X 30 35.354 -3.075 -2.533 1.00 0.00 H new ATOM 0 HB THR X 30 33.750 -4.389 -3.882 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.552 -5.097 -5.996 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.779 -2.942 -5.889 1.00 0.00 H new ATOM 0 HG22 THR X 30 34.054 -2.029 -4.386 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.422 -2.410 -5.459 1.00 0.00 H new ATOM 435 N ARG X 31 36.189 -6.265 -2.751 1.00 0.00 N ATOM 436 CA ARG X 31 36.205 -7.546 -2.040 1.00 0.00 C ATOM 437 C ARG X 31 36.857 -7.418 -0.664 1.00 0.00 C ATOM 438 O ARG X 31 36.228 -7.704 0.357 1.00 0.00 O ATOM 439 CB ARG X 31 36.964 -8.599 -2.856 1.00 0.00 C ATOM 440 CG ARG X 31 37.118 -8.262 -4.332 1.00 0.00 C ATOM 441 CD ARG X 31 37.746 -9.414 -5.092 1.00 0.00 C ATOM 442 NE ARG X 31 39.013 -9.837 -4.497 1.00 0.00 N ATOM 443 CZ ARG X 31 39.772 -10.810 -4.997 1.00 0.00 C ATOM 444 NH1 ARG X 31 39.385 -11.456 -6.089 1.00 0.00 N ATOM 445 NH2 ARG X 31 40.911 -11.136 -4.402 1.00 0.00 N ATOM 0 H ARG X 31 36.656 -6.288 -3.657 1.00 0.00 H new ATOM 0 HA ARG X 31 35.168 -7.855 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG X 31 37.955 -8.733 -2.421 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.445 -9.553 -2.766 1.00 0.00 H new ATOM 0 HG2 ARG X 31 36.142 -8.029 -4.759 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.735 -7.370 -4.442 1.00 0.00 H new ATOM 0 HD2 ARG X 31 37.055 -10.256 -5.110 1.00 0.00 H new ATOM 0 HD3 ARG X 31 37.913 -9.117 -6.127 1.00 0.00 H new ATOM 0 HE ARG X 31 39.333 -9.361 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG X 31 38.507 -11.207 -6.545 1.00 0.00 H new ATOM 0 HH12 ARG X 31 39.965 -12.202 -6.473 1.00 0.00 H new ATOM 0 HH21 ARG X 31 41.207 -10.641 -3.560 1.00 0.00 H new ATOM 0 HH22 ARG X 31 41.492 -11.882 -4.786 1.00 0.00 H new ATOM 459 N LEU X 32 38.132 -7.016 -0.665 1.00 0.00 N ATOM 460 CA LEU X 32 38.928 -6.866 0.549 1.00 0.00 C ATOM 461 C LEU X 32 38.174 -6.068 1.610 1.00 0.00 C ATOM 462 O LEU X 32 38.024 -6.524 2.743 1.00 0.00 O ATOM 463 CB LEU X 32 40.249 -6.169 0.185 1.00 0.00 C ATOM 464 CG LEU X 32 41.408 -6.299 1.183 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.186 -5.426 2.406 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.605 -7.746 1.590 1.00 0.00 C ATOM 0 H LEU X 32 38.641 -6.785 -1.518 1.00 0.00 H new ATOM 0 HA LEU X 32 39.131 -7.851 0.970 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.584 -6.561 -0.775 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.043 -5.108 0.042 1.00 0.00 H new ATOM 0 HG LEU X 32 42.314 -5.952 0.686 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.025 -5.541 3.093 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.109 -4.383 2.099 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.265 -5.726 2.905 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.431 -7.816 2.298 1.00 0.00 H new ATOM 0 HD22 LEU X 32 40.694 -8.120 2.058 1.00 0.00 H new ATOM 0 HD23 LEU X 32 41.832 -8.345 0.708 1.00 0.00 H new ATOM 478 N LEU X 33 37.733 -4.868 1.241 1.00 0.00 N ATOM 479 CA LEU X 33 37.028 -3.987 2.167 1.00 0.00 C ATOM 480 C LEU X 33 35.753 -4.630 2.698 1.00 0.00 C ATOM 481 O LEU X 33 35.635 -4.866 3.893 1.00 0.00 O ATOM 482 CB LEU X 33 36.688 -2.657 1.485 1.00 0.00 C ATOM 483 CG LEU X 33 37.885 -1.760 1.165 1.00 0.00 C ATOM 484 CD1 LEU X 33 37.455 -0.576 0.317 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.548 -1.277 2.442 1.00 0.00 C ATOM 0 H LEU X 33 37.852 -4.483 0.304 1.00 0.00 H new ATOM 0 HA LEU X 33 37.693 -3.805 3.011 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.156 -2.869 0.558 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.002 -2.104 2.127 1.00 0.00 H new ATOM 0 HG LEU X 33 38.608 -2.348 0.599 1.00 0.00 H new ATOM 0 HD11 LEU X 33 38.321 0.050 0.100 1.00 0.00 H new ATOM 0 HD12 LEU X 33 37.024 -0.935 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU X 33 36.711 0.008 0.859 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.397 -0.641 2.193 1.00 0.00 H new ATOM 0 HD22 LEU X 33 37.829 -0.709 3.033 1.00 0.00 H new ATOM 0 HD23 LEU X 33 38.894 -2.134 3.019 1.00 0.00 H new ATOM 497 N GLN X 34 34.776 -4.818 1.814 1.00 0.00 N ATOM 498 CA GLN X 34 33.453 -5.329 2.190 1.00 0.00 C ATOM 499 C GLN X 34 33.509 -6.498 3.177 1.00 0.00 C ATOM 500 O GLN X 34 32.853 -6.460 4.221 1.00 0.00 O ATOM 501 CB GLN X 34 32.693 -5.756 0.940 1.00 0.00 C ATOM 502 CG GLN X 34 31.659 -4.744 0.461 1.00 0.00 C ATOM 503 CD GLN X 34 32.241 -3.676 -0.442 1.00 0.00 C ATOM 504 OE1 GLN X 34 32.477 -3.906 -1.626 1.00 0.00 O ATOM 505 NE2 GLN X 34 32.483 -2.499 0.109 1.00 0.00 N ATOM 0 H GLN X 34 34.875 -4.622 0.818 1.00 0.00 H new ATOM 0 HA GLN X 34 32.937 -4.513 2.697 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.408 -5.935 0.137 1.00 0.00 H new ATOM 0 HB3 GLN X 34 32.192 -6.704 1.139 1.00 0.00 H new ATOM 0 HG2 GLN X 34 30.867 -5.269 -0.072 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.199 -4.267 1.327 1.00 0.00 H new ATOM 0 HE21 GLN X 34 32.274 -2.345 1.095 1.00 0.00 H new ATOM 0 HE22 GLN X 34 32.879 -1.745 -0.452 1.00 0.00 H new ATOM 514 N THR X 35 34.222 -7.559 2.811 1.00 0.00 N ATOM 515 CA THR X 35 34.273 -8.765 3.634 1.00 0.00 C ATOM 516 C THR X 35 34.994 -8.526 4.960 1.00 0.00 C ATOM 517 O THR X 35 34.720 -9.201 5.954 1.00 0.00 O ATOM 518 CB THR X 35 34.945 -9.907 2.869 1.00 0.00 C ATOM 519 OG1 THR X 35 36.199 -9.499 2.338 1.00 0.00 O ATOM 520 CG2 THR X 35 34.105 -10.432 1.727 1.00 0.00 C ATOM 0 H THR X 35 34.771 -7.609 1.953 1.00 0.00 H new ATOM 0 HA THR X 35 33.244 -9.042 3.864 1.00 0.00 H new ATOM 0 HB THR X 35 35.076 -10.705 3.600 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.055 -8.999 1.508 1.00 0.00 H new ATOM 0 HG21 THR X 35 34.637 -11.240 1.225 1.00 0.00 H new ATOM 0 HG22 THR X 35 33.158 -10.807 2.115 1.00 0.00 H new ATOM 0 HG23 THR X 35 33.913 -9.628 1.017 1.00 0.00 H new ATOM 528 N LYS X 36 35.911 -7.571 4.975 1.00 0.00 N ATOM 529 CA LYS X 36 36.662 -7.253 6.183 1.00 0.00 C ATOM 530 C LYS X 36 36.052 -6.061 6.913 1.00 0.00 C ATOM 531 O LYS X 36 36.783 -5.208 7.417 1.00 0.00 O ATOM 532 CB LYS X 36 38.117 -6.945 5.840 1.00 0.00 C ATOM 533 CG LYS X 36 39.111 -7.861 6.529 1.00 0.00 C ATOM 534 CD LYS X 36 40.520 -7.303 6.462 1.00 0.00 C ATOM 535 CE LYS X 36 41.469 -8.107 7.335 1.00 0.00 C ATOM 536 NZ LYS X 36 40.950 -8.254 8.723 1.00 0.00 N ATOM 0 H LYS X 36 36.154 -7.001 4.165 1.00 0.00 H new ATOM 0 HA LYS X 36 36.619 -8.124 6.837 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.251 -7.023 4.761 1.00 0.00 H new ATOM 0 HB3 LYS X 36 38.336 -5.913 6.115 1.00 0.00 H new ATOM 0 HG2 LYS X 36 38.821 -7.996 7.571 1.00 0.00 H new ATOM 0 HG3 LYS X 36 39.086 -8.845 6.061 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.871 -7.316 5.430 1.00 0.00 H new ATOM 0 HD3 LYS X 36 40.518 -6.262 6.785 1.00 0.00 H new ATOM 0 HE2 LYS X 36 41.619 -9.093 6.896 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.443 -7.618 7.361 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 41.741 -8.444 9.371 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 40.471 -7.376 9.009 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.275 -9.044 8.759 1.00 0.00 H new ATOM 550 N ASN X 37 34.714 -5.987 6.911 1.00 0.00 N ATOM 551 CA ASN X 37 33.959 -4.868 7.510 1.00 0.00 C ATOM 552 C ASN X 37 34.580 -3.512 7.178 1.00 0.00 C ATOM 553 O ASN X 37 34.710 -2.648 8.046 1.00 0.00 O ATOM 554 CB ASN X 37 33.778 -5.023 9.037 1.00 0.00 C ATOM 555 CG ASN X 37 35.066 -5.259 9.810 1.00 0.00 C ATOM 556 OD1 ASN X 37 35.596 -6.372 9.832 1.00 0.00 O ATOM 557 ND2 ASN X 37 35.581 -4.212 10.437 1.00 0.00 N ATOM 0 H ASN X 37 34.119 -6.702 6.493 1.00 0.00 H new ATOM 0 HA ASN X 37 32.968 -4.904 7.058 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.297 -4.125 9.425 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.100 -5.855 9.226 1.00 0.00 H new ATOM 0 HD21 ASN X 37 36.449 -4.309 10.964 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.110 -3.309 10.393 1.00 0.00 H new ATOM 564 N TYR X 38 34.926 -3.336 5.901 1.00 0.00 N ATOM 565 CA TYR X 38 35.512 -2.098 5.392 1.00 0.00 C ATOM 566 C TYR X 38 36.782 -1.744 6.151 1.00 0.00 C ATOM 567 O TYR X 38 36.823 -0.771 6.906 1.00 0.00 O ATOM 568 CB TYR X 38 34.495 -0.951 5.446 1.00 0.00 C ATOM 569 CG TYR X 38 33.265 -1.208 4.603 1.00 0.00 C ATOM 570 CD1 TYR X 38 32.316 -2.146 4.986 1.00 0.00 C ATOM 571 CD2 TYR X 38 33.065 -0.528 3.411 1.00 0.00 C ATOM 572 CE1 TYR X 38 31.207 -2.398 4.208 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.953 -0.771 2.630 1.00 0.00 C ATOM 574 CZ TYR X 38 31.029 -1.707 3.031 1.00 0.00 C ATOM 575 OH TYR X 38 29.926 -1.954 2.250 1.00 0.00 O ATOM 0 H TYR X 38 34.806 -4.055 5.187 1.00 0.00 H new ATOM 0 HA TYR X 38 35.783 -2.256 4.348 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.192 -0.791 6.481 1.00 0.00 H new ATOM 0 HB3 TYR X 38 34.974 -0.032 5.108 1.00 0.00 H new ATOM 0 HD1 TYR X 38 32.449 -2.688 5.911 1.00 0.00 H new ATOM 0 HD2 TYR X 38 33.791 0.204 3.088 1.00 0.00 H new ATOM 0 HE1 TYR X 38 30.481 -3.134 4.520 1.00 0.00 H new ATOM 0 HE2 TYR X 38 31.809 -0.228 1.708 1.00 0.00 H new ATOM 0 HH TYR X 38 29.953 -1.381 1.455 1.00 0.00 H new ATOM 585 N ASP X 39 37.814 -2.557 5.957 1.00 0.00 N ATOM 586 CA ASP X 39 39.081 -2.347 6.647 1.00 0.00 C ATOM 587 C ASP X 39 40.138 -1.816 5.698 1.00 0.00 C ATOM 588 O ASP X 39 40.526 -2.496 4.746 1.00 0.00 O ATOM 589 CB ASP X 39 39.569 -3.649 7.283 1.00 0.00 C ATOM 590 CG ASP X 39 40.888 -3.489 8.001 1.00 0.00 C ATOM 591 OD1 ASP X 39 40.981 -2.622 8.891 1.00 0.00 O ATOM 592 OD2 ASP X 39 41.832 -4.235 7.682 1.00 0.00 O ATOM 0 H ASP X 39 37.799 -3.363 5.332 1.00 0.00 H new ATOM 0 HA ASP X 39 38.912 -1.607 7.430 1.00 0.00 H new ATOM 0 HB2 ASP X 39 38.818 -4.008 7.987 1.00 0.00 H new ATOM 0 HB3 ASP X 39 39.671 -4.410 6.510 1.00 0.00 H new ATOM 597 N ILE X 40 40.693 -0.661 6.031 1.00 0.00 N ATOM 598 CA ILE X 40 41.807 -0.124 5.278 1.00 0.00 C ATOM 599 C ILE X 40 43.116 -0.620 5.865 1.00 0.00 C ATOM 600 O ILE X 40 44.174 -0.452 5.271 1.00 0.00 O ATOM 601 CB ILE X 40 41.807 1.423 5.222 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.548 2.045 6.604 1.00 0.00 C ATOM 603 CG2 ILE X 40 40.778 1.908 4.213 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.084 2.303 6.901 1.00 0.00 C ATOM 0 H ILE X 40 40.390 -0.083 6.814 1.00 0.00 H new ATOM 0 HA ILE X 40 41.698 -0.479 4.253 1.00 0.00 H new ATOM 0 HB ILE X 40 42.798 1.746 4.904 1.00 0.00 H new ATOM 0 HG12 ILE X 40 41.952 1.383 7.370 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.094 2.986 6.675 1.00 0.00 H new ATOM 0 HG21 ILE X 40 40.785 2.997 4.181 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.022 1.514 3.226 1.00 0.00 H new ATOM 0 HG23 ILE X 40 39.788 1.561 4.508 1.00 0.00 H new ATOM 0 HD11 ILE X 40 39.986 2.742 7.894 1.00 0.00 H new ATOM 0 HD12 ILE X 40 39.678 2.990 6.159 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.534 1.363 6.864 1.00 0.00 H new ATOM 616 N GLY X 41 43.028 -1.282 7.011 1.00 0.00 N ATOM 617 CA GLY X 41 44.209 -1.841 7.630 1.00 0.00 C ATOM 618 C GLY X 41 44.906 -2.838 6.734 1.00 0.00 C ATOM 619 O GLY X 41 46.126 -2.817 6.588 1.00 0.00 O ATOM 0 H GLY X 41 42.159 -1.441 7.521 1.00 0.00 H new ATOM 0 HA2 GLY X 41 44.900 -1.037 7.882 1.00 0.00 H new ATOM 0 HA3 GLY X 41 43.931 -2.328 8.565 1.00 0.00 H new ATOM 623 N ALA X 42 44.114 -3.682 6.100 1.00 0.00 N ATOM 624 CA ALA X 42 44.634 -4.672 5.163 1.00 0.00 C ATOM 625 C ALA X 42 44.587 -4.156 3.737 1.00 0.00 C ATOM 626 O ALA X 42 45.334 -4.620 2.877 1.00 0.00 O ATOM 627 CB ALA X 42 43.859 -5.974 5.278 1.00 0.00 C ATOM 0 H ALA X 42 43.101 -3.705 6.215 1.00 0.00 H new ATOM 0 HA ALA X 42 45.676 -4.860 5.421 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.261 -6.700 4.572 1.00 0.00 H new ATOM 0 HB2 ALA X 42 43.951 -6.364 6.292 1.00 0.00 H new ATOM 0 HB3 ALA X 42 42.808 -5.793 5.053 1.00 0.00 H new ATOM 633 N ALA X 43 43.721 -3.183 3.497 1.00 0.00 N ATOM 634 CA ALA X 43 43.598 -2.582 2.174 1.00 0.00 C ATOM 635 C ALA X 43 44.849 -1.790 1.822 1.00 0.00 C ATOM 636 O ALA X 43 45.290 -1.795 0.676 1.00 0.00 O ATOM 637 CB ALA X 43 42.372 -1.686 2.102 1.00 0.00 C ATOM 0 H ALA X 43 43.093 -2.792 4.199 1.00 0.00 H new ATOM 0 HA ALA X 43 43.483 -3.387 1.448 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.299 -1.248 1.107 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.478 -2.276 2.305 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.458 -0.891 2.843 1.00 0.00 H new ATOM 643 N LEU X 44 45.403 -1.098 2.816 1.00 0.00 N ATOM 644 CA LEU X 44 46.595 -0.277 2.619 1.00 0.00 C ATOM 645 C LEU X 44 47.791 -1.116 2.203 1.00 0.00 C ATOM 646 O LEU X 44 48.616 -0.662 1.414 1.00 0.00 O ATOM 647 CB LEU X 44 46.930 0.519 3.886 1.00 0.00 C ATOM 648 CG LEU X 44 46.359 1.942 3.929 1.00 0.00 C ATOM 649 CD1 LEU X 44 44.869 1.937 3.636 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.635 2.586 5.278 1.00 0.00 C ATOM 0 H LEU X 44 45.043 -1.090 3.770 1.00 0.00 H new ATOM 0 HA LEU X 44 46.372 0.422 1.812 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.559 -0.031 4.751 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.014 0.576 3.985 1.00 0.00 H new ATOM 0 HG LEU X 44 46.854 2.530 3.156 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.488 2.957 3.672 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.695 1.520 2.644 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.354 1.330 4.381 1.00 0.00 H new ATOM 0 HD21 LEU X 44 46.223 3.595 5.291 1.00 0.00 H new ATOM 0 HD22 LEU X 44 46.169 1.994 6.066 1.00 0.00 H new ATOM 0 HD23 LEU X 44 47.711 2.631 5.446 1.00 0.00 H new ATOM 662 N ASP X 45 47.858 -2.347 2.703 1.00 0.00 N ATOM 663 CA ASP X 45 48.940 -3.258 2.346 1.00 0.00 C ATOM 664 C ASP X 45 49.077 -3.397 0.830 1.00 0.00 C ATOM 665 O ASP X 45 50.183 -3.412 0.297 1.00 0.00 O ATOM 666 CB ASP X 45 48.702 -4.632 2.981 1.00 0.00 C ATOM 667 CG ASP X 45 49.692 -5.678 2.515 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.908 -5.471 2.698 1.00 0.00 O ATOM 669 OD2 ASP X 45 49.250 -6.710 1.975 1.00 0.00 O ATOM 0 H ASP X 45 47.177 -2.735 3.355 1.00 0.00 H new ATOM 0 HA ASP X 45 49.871 -2.839 2.729 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.762 -4.540 4.065 1.00 0.00 H new ATOM 0 HB3 ASP X 45 47.691 -4.965 2.745 1.00 0.00 H new ATOM 674 N THR X 46 47.958 -3.570 0.147 1.00 0.00 N ATOM 675 CA THR X 46 47.985 -3.796 -1.287 1.00 0.00 C ATOM 676 C THR X 46 47.758 -2.516 -2.111 1.00 0.00 C ATOM 677 O THR X 46 47.956 -2.525 -3.326 1.00 0.00 O ATOM 678 CB THR X 46 46.984 -4.887 -1.652 1.00 0.00 C ATOM 679 OG1 THR X 46 45.792 -4.742 -0.900 1.00 0.00 O ATOM 680 CG2 THR X 46 47.509 -6.285 -1.411 1.00 0.00 C ATOM 0 H THR X 46 47.025 -3.558 0.560 1.00 0.00 H new ATOM 0 HA THR X 46 48.990 -4.128 -1.547 1.00 0.00 H new ATOM 0 HB THR X 46 46.798 -4.765 -2.719 1.00 0.00 H new ATOM 0 HG1 THR X 46 45.339 -3.913 -1.161 1.00 0.00 H new ATOM 0 HG21 THR X 46 46.748 -7.013 -1.691 1.00 0.00 H new ATOM 0 HG22 THR X 46 48.404 -6.446 -2.012 1.00 0.00 H new ATOM 0 HG23 THR X 46 47.754 -6.405 -0.356 1.00 0.00 H new ATOM 688 N ILE X 47 47.461 -1.390 -1.460 1.00 0.00 N ATOM 689 CA ILE X 47 47.375 -0.117 -2.186 1.00 0.00 C ATOM 690 C ILE X 47 48.681 0.671 -2.083 1.00 0.00 C ATOM 691 O ILE X 47 48.665 1.895 -1.970 1.00 0.00 O ATOM 692 CB ILE X 47 46.187 0.790 -1.771 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.155 1.020 -0.267 1.00 0.00 C ATOM 694 CG2 ILE X 47 44.862 0.216 -2.254 1.00 0.00 C ATOM 695 CD1 ILE X 47 45.048 1.952 0.167 1.00 0.00 C ATOM 0 H ILE X 47 47.280 -1.329 -0.458 1.00 0.00 H new ATOM 0 HA ILE X 47 47.192 -0.408 -3.220 1.00 0.00 H new ATOM 0 HB ILE X 47 46.337 1.757 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE X 47 46.034 0.062 0.238 1.00 0.00 H new ATOM 0 HG13 ILE X 47 47.113 1.430 0.052 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.048 0.873 -1.948 1.00 0.00 H new ATOM 0 HG22 ILE X 47 44.875 0.136 -3.341 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.713 -0.772 -1.819 1.00 0.00 H new ATOM 0 HD11 ILE X 47 45.079 2.075 1.250 1.00 0.00 H new ATOM 0 HD12 ILE X 47 45.180 2.922 -0.312 1.00 0.00 H new ATOM 0 HD13 ILE X 47 44.085 1.533 -0.123 1.00 0.00 H new ATOM 707 N GLN X 48 49.799 -0.051 -2.219 1.00 0.00 N ATOM 708 CA GLN X 48 51.152 0.527 -2.270 1.00 0.00 C ATOM 709 C GLN X 48 51.705 0.853 -0.883 1.00 0.00 C ATOM 710 O GLN X 48 52.611 1.677 -0.753 1.00 0.00 O ATOM 711 CB GLN X 48 51.214 1.771 -3.175 1.00 0.00 C ATOM 712 CG GLN X 48 50.768 1.517 -4.611 1.00 0.00 C ATOM 713 CD GLN X 48 49.521 2.301 -4.967 1.00 0.00 C ATOM 714 OE1 GLN X 48 49.566 3.520 -5.128 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.394 1.612 -5.073 1.00 0.00 N ATOM 0 H GLN X 48 49.792 -1.068 -2.298 1.00 0.00 H new ATOM 0 HA GLN X 48 51.787 -0.245 -2.705 1.00 0.00 H new ATOM 0 HB2 GLN X 48 50.588 2.553 -2.744 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.236 2.150 -3.185 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.573 1.788 -5.294 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.578 0.452 -4.748 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.399 0.602 -4.932 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.522 2.092 -5.296 1.00 0.00 H new ATOM 724 N TYR X 49 51.294 0.075 0.110 1.00 0.00 N ATOM 725 CA TYR X 49 51.895 0.142 1.442 1.00 0.00 C ATOM 726 C TYR X 49 52.131 -1.268 1.967 1.00 0.00 C ATOM 727 O TYR X 49 51.576 -1.660 2.993 1.00 0.00 O ATOM 728 CB TYR X 49 51.006 0.911 2.426 1.00 0.00 C ATOM 729 CG TYR X 49 51.017 2.411 2.243 1.00 0.00 C ATOM 730 CD1 TYR X 49 52.202 3.134 2.324 1.00 0.00 C ATOM 731 CD2 TYR X 49 49.842 3.104 2.005 1.00 0.00 C ATOM 732 CE1 TYR X 49 52.209 4.508 2.173 1.00 0.00 C ATOM 733 CE2 TYR X 49 49.841 4.475 1.851 1.00 0.00 C ATOM 734 CZ TYR X 49 51.025 5.172 1.936 1.00 0.00 C ATOM 735 OH TYR X 49 51.024 6.540 1.787 1.00 0.00 O ATOM 0 H TYR X 49 50.545 -0.612 0.021 1.00 0.00 H new ATOM 0 HA TYR X 49 52.842 0.675 1.356 1.00 0.00 H new ATOM 0 HB2 TYR X 49 49.981 0.553 2.325 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.326 0.680 3.442 1.00 0.00 H new ATOM 0 HD1 TYR X 49 53.131 2.614 2.508 1.00 0.00 H new ATOM 0 HD2 TYR X 49 48.910 2.562 1.939 1.00 0.00 H new ATOM 0 HE1 TYR X 49 53.136 5.058 2.240 1.00 0.00 H new ATOM 0 HE2 TYR X 49 48.915 4.999 1.665 1.00 0.00 H new ATOM 0 HH TYR X 49 50.109 6.851 1.625 1.00 0.00 H new