USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=12 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 Set 1.1: X 34 GLN : amide:sc= 0.0812! K(o=1.3!,f=-1.3) USER MOD Set 1.2: X 38 TYR OH : rot 51:sc= 1.19 USER MOD Single : X 13 SER OG : rot -150:sc= 0.513 USER MOD Single : X 15 SER OG : rot 180:sc= 0 USER MOD Single : X 16 GLN :FLIP amide:sc= -0.779 F(o=-4.2!,f=-0.78) USER MOD Single : X 17 MET CE :methyl -124:sc= -0.366 (180deg=-1.28) USER MOD Single : X 19 SER OG : rot 180:sc= 0 USER MOD Single : X 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : X 23 SER OG : rot 180:sc= 0 USER MOD Single : X 30 THR OG1 : rot 180:sc= 0.00177 USER MOD Single : X 35 THR OG1 : rot -80:sc= 0.731 USER MOD Single : X 36 LYS NZ :NH3+ -159:sc= -0.182 (180deg=-0.725) USER MOD Single : X 37 ASN : amide:sc= -0.617 X(o=-0.62,f=-0.97) USER MOD Single : X 46 THR OG1 : rot 121:sc= 2.01 USER MOD Single : X 48 GLN : amide:sc= -0.0266 X(o=-0.027,f=-0.027) USER MOD Single : X 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 64 N ALA X 6 30.844 6.696 -1.461 1.00 0.00 N ATOM 65 CA ALA X 6 30.596 7.837 -0.578 1.00 0.00 C ATOM 66 C ALA X 6 29.646 7.422 0.529 1.00 0.00 C ATOM 67 O ALA X 6 28.935 8.243 1.105 1.00 0.00 O ATOM 68 CB ALA X 6 30.014 9.020 -1.338 1.00 0.00 C ATOM 0 HA ALA X 6 31.550 8.150 -0.154 1.00 0.00 H new ATOM 0 HB1 ALA X 6 29.844 9.847 -0.649 1.00 0.00 H new ATOM 0 HB2 ALA X 6 30.712 9.333 -2.115 1.00 0.00 H new ATOM 0 HB3 ALA X 6 29.069 8.729 -1.796 1.00 0.00 H new ATOM 74 N ASP X 7 29.704 6.146 0.855 1.00 0.00 N ATOM 75 CA ASP X 7 28.926 5.581 1.938 1.00 0.00 C ATOM 76 C ASP X 7 29.658 5.869 3.230 1.00 0.00 C ATOM 77 O ASP X 7 30.875 5.923 3.211 1.00 0.00 O ATOM 78 CB ASP X 7 28.802 4.067 1.707 1.00 0.00 C ATOM 79 CG ASP X 7 28.094 3.339 2.820 1.00 0.00 C ATOM 80 OD1 ASP X 7 26.878 3.539 2.988 1.00 0.00 O ATOM 81 OD2 ASP X 7 28.759 2.563 3.526 1.00 0.00 O ATOM 0 H ASP X 7 30.295 5.469 0.373 1.00 0.00 H new ATOM 0 HA ASP X 7 27.926 6.012 1.985 1.00 0.00 H new ATOM 0 HB2 ASP X 7 28.266 3.894 0.774 1.00 0.00 H new ATOM 0 HB3 ASP X 7 29.799 3.644 1.585 1.00 0.00 H new ATOM 86 N PRO X 8 28.965 6.080 4.364 1.00 0.00 N ATOM 87 CA PRO X 8 29.630 6.368 5.643 1.00 0.00 C ATOM 88 C PRO X 8 30.795 5.410 5.939 1.00 0.00 C ATOM 89 O PRO X 8 31.719 5.751 6.674 1.00 0.00 O ATOM 90 CB PRO X 8 28.509 6.181 6.666 1.00 0.00 C ATOM 91 CG PRO X 8 27.258 6.501 5.920 1.00 0.00 C ATOM 92 CD PRO X 8 27.495 6.074 4.493 1.00 0.00 C ATOM 0 HA PRO X 8 30.081 7.360 5.652 1.00 0.00 H new ATOM 0 HB2 PRO X 8 28.491 5.161 7.051 1.00 0.00 H new ATOM 0 HB3 PRO X 8 28.640 6.843 7.522 1.00 0.00 H new ATOM 0 HG2 PRO X 8 26.405 5.974 6.347 1.00 0.00 H new ATOM 0 HG3 PRO X 8 27.034 7.566 5.975 1.00 0.00 H new ATOM 0 HD2 PRO X 8 27.080 5.085 4.297 1.00 0.00 H new ATOM 0 HD3 PRO X 8 27.029 6.761 3.787 1.00 0.00 H new ATOM 100 N ARG X 9 30.736 4.218 5.352 1.00 0.00 N ATOM 101 CA ARG X 9 31.767 3.203 5.528 1.00 0.00 C ATOM 102 C ARG X 9 32.829 3.246 4.419 1.00 0.00 C ATOM 103 O ARG X 9 33.971 2.830 4.624 1.00 0.00 O ATOM 104 CB ARG X 9 31.096 1.835 5.553 1.00 0.00 C ATOM 105 CG ARG X 9 30.121 1.680 6.715 1.00 0.00 C ATOM 106 CD ARG X 9 29.553 0.269 6.818 1.00 0.00 C ATOM 107 NE ARG X 9 28.749 -0.115 5.654 1.00 0.00 N ATOM 108 CZ ARG X 9 27.575 0.431 5.338 1.00 0.00 C ATOM 109 NH1 ARG X 9 27.043 1.365 6.113 1.00 0.00 N ATOM 110 NH2 ARG X 9 26.921 0.018 4.260 1.00 0.00 N ATOM 0 H ARG X 9 29.972 3.930 4.741 1.00 0.00 H new ATOM 0 HA ARG X 9 32.285 3.400 6.466 1.00 0.00 H new ATOM 0 HB2 ARG X 9 30.564 1.678 4.614 1.00 0.00 H new ATOM 0 HB3 ARG X 9 31.860 1.061 5.620 1.00 0.00 H new ATOM 0 HG2 ARG X 9 30.628 1.933 7.646 1.00 0.00 H new ATOM 0 HG3 ARG X 9 29.302 2.390 6.595 1.00 0.00 H new ATOM 0 HD2 ARG X 9 30.374 -0.439 6.934 1.00 0.00 H new ATOM 0 HD3 ARG X 9 28.939 0.196 7.716 1.00 0.00 H new ATOM 0 HE ARG X 9 29.112 -0.849 5.046 1.00 0.00 H new ATOM 0 HH11 ARG X 9 27.532 1.669 6.955 1.00 0.00 H new ATOM 0 HH12 ARG X 9 26.144 1.780 5.868 1.00 0.00 H new ATOM 0 HH21 ARG X 9 27.317 -0.717 3.674 1.00 0.00 H new ATOM 0 HH22 ARG X 9 26.022 0.435 4.018 1.00 0.00 H new ATOM 124 N LEU X 10 32.443 3.697 3.228 1.00 0.00 N ATOM 125 CA LEU X 10 33.343 3.727 2.087 1.00 0.00 C ATOM 126 C LEU X 10 33.949 5.102 1.901 1.00 0.00 C ATOM 127 O LEU X 10 35.016 5.231 1.319 1.00 0.00 O ATOM 128 CB LEU X 10 32.614 3.278 0.818 1.00 0.00 C ATOM 129 CG LEU X 10 32.395 1.768 0.716 1.00 0.00 C ATOM 130 CD1 LEU X 10 31.497 1.429 -0.459 1.00 0.00 C ATOM 131 CD2 LEU X 10 33.729 1.053 0.579 1.00 0.00 C ATOM 0 H LEU X 10 31.506 4.048 3.031 1.00 0.00 H new ATOM 0 HA LEU X 10 34.158 3.030 2.283 1.00 0.00 H new ATOM 0 HB2 LEU X 10 31.646 3.777 0.774 1.00 0.00 H new ATOM 0 HB3 LEU X 10 33.183 3.610 -0.050 1.00 0.00 H new ATOM 0 HG LEU X 10 31.904 1.432 1.629 1.00 0.00 H new ATOM 0 HD11 LEU X 10 31.357 0.349 -0.510 1.00 0.00 H new ATOM 0 HD12 LEU X 10 30.530 1.915 -0.330 1.00 0.00 H new ATOM 0 HD13 LEU X 10 31.958 1.779 -1.382 1.00 0.00 H new ATOM 0 HD21 LEU X 10 33.560 -0.021 0.507 1.00 0.00 H new ATOM 0 HD22 LEU X 10 34.238 1.401 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU X 10 34.347 1.266 1.451 1.00 0.00 H new ATOM 143 N ILE X 11 33.350 6.108 2.521 1.00 0.00 N ATOM 144 CA ILE X 11 33.937 7.437 2.543 1.00 0.00 C ATOM 145 C ILE X 11 35.136 7.429 3.488 1.00 0.00 C ATOM 146 O ILE X 11 35.972 8.332 3.480 1.00 0.00 O ATOM 147 CB ILE X 11 32.905 8.513 2.967 1.00 0.00 C ATOM 148 CG1 ILE X 11 33.427 9.914 2.643 1.00 0.00 C ATOM 149 CG2 ILE X 11 32.571 8.400 4.450 1.00 0.00 C ATOM 150 CD1 ILE X 11 32.431 11.013 2.940 1.00 0.00 C ATOM 0 H ILE X 11 32.460 6.029 3.014 1.00 0.00 H new ATOM 0 HA ILE X 11 34.263 7.696 1.536 1.00 0.00 H new ATOM 0 HB ILE X 11 31.990 8.342 2.401 1.00 0.00 H new ATOM 0 HG12 ILE X 11 34.337 10.095 3.215 1.00 0.00 H new ATOM 0 HG13 ILE X 11 33.699 9.957 1.588 1.00 0.00 H new ATOM 0 HG21 ILE X 11 31.845 9.167 4.719 1.00 0.00 H new ATOM 0 HG22 ILE X 11 32.151 7.415 4.654 1.00 0.00 H new ATOM 0 HG23 ILE X 11 33.478 8.537 5.039 1.00 0.00 H new ATOM 0 HD11 ILE X 11 32.868 11.979 2.686 1.00 0.00 H new ATOM 0 HD12 ILE X 11 31.529 10.856 2.348 1.00 0.00 H new ATOM 0 HD13 ILE X 11 32.177 10.997 4.000 1.00 0.00 H new ATOM 162 N GLU X 12 35.270 6.319 4.202 1.00 0.00 N ATOM 163 CA GLU X 12 36.429 6.080 5.044 1.00 0.00 C ATOM 164 C GLU X 12 37.490 5.289 4.290 1.00 0.00 C ATOM 165 O GLU X 12 38.652 5.683 4.247 1.00 0.00 O ATOM 166 CB GLU X 12 36.042 5.290 6.296 1.00 0.00 C ATOM 167 CG GLU X 12 34.938 5.917 7.119 1.00 0.00 C ATOM 168 CD GLU X 12 34.674 5.137 8.383 1.00 0.00 C ATOM 169 OE1 GLU X 12 34.320 3.948 8.285 1.00 0.00 O ATOM 170 OE2 GLU X 12 34.832 5.711 9.474 1.00 0.00 O ATOM 0 H GLU X 12 34.583 5.566 4.213 1.00 0.00 H new ATOM 0 HA GLU X 12 36.825 7.054 5.331 1.00 0.00 H new ATOM 0 HB2 GLU X 12 35.731 4.289 5.997 1.00 0.00 H new ATOM 0 HB3 GLU X 12 36.925 5.174 6.924 1.00 0.00 H new ATOM 0 HG2 GLU X 12 35.210 6.941 7.373 1.00 0.00 H new ATOM 0 HG3 GLU X 12 34.025 5.968 6.525 1.00 0.00 H new ATOM 177 N SER X 13 37.128 4.072 3.903 1.00 0.00 N ATOM 178 CA SER X 13 38.103 3.114 3.400 1.00 0.00 C ATOM 179 C SER X 13 38.299 3.195 1.881 1.00 0.00 C ATOM 180 O SER X 13 39.374 2.875 1.380 1.00 0.00 O ATOM 181 CB SER X 13 37.668 1.701 3.792 1.00 0.00 C ATOM 182 OG SER X 13 37.336 1.638 5.170 1.00 0.00 O ATOM 0 H SER X 13 36.169 3.726 3.928 1.00 0.00 H new ATOM 0 HA SER X 13 39.063 3.362 3.852 1.00 0.00 H new ATOM 0 HB2 SER X 13 36.808 1.401 3.193 1.00 0.00 H new ATOM 0 HB3 SER X 13 38.470 0.996 3.574 1.00 0.00 H new ATOM 0 HG SER X 13 37.529 0.740 5.512 1.00 0.00 H new ATOM 188 N LEU X 14 37.279 3.623 1.148 1.00 0.00 N ATOM 189 CA LEU X 14 37.387 3.729 -0.296 1.00 0.00 C ATOM 190 C LEU X 14 37.789 5.138 -0.659 1.00 0.00 C ATOM 191 O LEU X 14 38.669 5.354 -1.490 1.00 0.00 O ATOM 192 CB LEU X 14 36.058 3.335 -0.958 1.00 0.00 C ATOM 193 CG LEU X 14 36.055 3.277 -2.489 1.00 0.00 C ATOM 194 CD1 LEU X 14 35.122 2.183 -2.975 1.00 0.00 C ATOM 195 CD2 LEU X 14 35.626 4.611 -3.072 1.00 0.00 C ATOM 0 H LEU X 14 36.374 3.900 1.529 1.00 0.00 H new ATOM 0 HA LEU X 14 38.151 3.044 -0.663 1.00 0.00 H new ATOM 0 HB2 LEU X 14 35.763 2.357 -0.578 1.00 0.00 H new ATOM 0 HB3 LEU X 14 35.294 4.044 -0.641 1.00 0.00 H new ATOM 0 HG LEU X 14 37.069 3.055 -2.823 1.00 0.00 H new ATOM 0 HD11 LEU X 14 35.131 2.155 -4.065 1.00 0.00 H new ATOM 0 HD12 LEU X 14 35.454 1.221 -2.584 1.00 0.00 H new ATOM 0 HD13 LEU X 14 34.110 2.386 -2.626 1.00 0.00 H new ATOM 0 HD21 LEU X 14 35.630 4.551 -4.160 1.00 0.00 H new ATOM 0 HD22 LEU X 14 34.621 4.853 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU X 14 36.318 5.389 -2.749 1.00 0.00 H new ATOM 207 N SER X 15 37.145 6.099 -0.011 1.00 0.00 N ATOM 208 CA SER X 15 37.437 7.495 -0.255 1.00 0.00 C ATOM 209 C SER X 15 38.847 7.853 0.214 1.00 0.00 C ATOM 210 O SER X 15 39.439 8.818 -0.267 1.00 0.00 O ATOM 211 CB SER X 15 36.404 8.402 0.418 1.00 0.00 C ATOM 212 OG SER X 15 36.538 9.746 -0.015 1.00 0.00 O ATOM 0 H SER X 15 36.419 5.933 0.686 1.00 0.00 H new ATOM 0 HA SER X 15 37.383 7.657 -1.332 1.00 0.00 H new ATOM 0 HB2 SER X 15 35.400 8.043 0.192 1.00 0.00 H new ATOM 0 HB3 SER X 15 36.524 8.353 1.500 1.00 0.00 H new ATOM 0 HG SER X 15 35.865 10.302 0.430 1.00 0.00 H new ATOM 218 N GLN X 16 39.423 7.023 1.085 1.00 0.00 N ATOM 219 CA GLN X 16 40.802 7.218 1.515 1.00 0.00 C ATOM 220 C GLN X 16 41.731 7.054 0.322 1.00 0.00 C ATOM 221 O GLN X 16 42.634 7.859 0.102 1.00 0.00 O ATOM 222 CB GLN X 16 41.172 6.218 2.622 1.00 0.00 C ATOM 223 CG GLN X 16 42.523 6.485 3.282 1.00 0.00 C ATOM 224 CD GLN X 16 43.685 5.766 2.612 1.00 0.00 C ATOM 225 OE1 GLN X 16 43.382 4.813 1.739 1.00 0.00 O flip ATOM 226 NE2 GLN X 16 44.847 6.056 2.891 1.00 0.00 N flip ATOM 0 H GLN X 16 38.958 6.217 1.502 1.00 0.00 H new ATOM 0 HA GLN X 16 40.909 8.224 1.920 1.00 0.00 H new ATOM 0 HB2 GLN X 16 40.396 6.237 3.388 1.00 0.00 H new ATOM 0 HB3 GLN X 16 41.179 5.213 2.200 1.00 0.00 H new ATOM 0 HG2 GLN X 16 42.717 7.558 3.272 1.00 0.00 H new ATOM 0 HG3 GLN X 16 42.473 6.180 4.327 1.00 0.00 H new ATOM 0 HE21 GLN X 16 45.040 6.795 3.567 1.00 0.00 H new ATOM 0 HE22 GLN X 16 45.618 5.558 2.446 1.00 0.00 H new ATOM 235 N MET X 17 41.470 6.021 -0.469 1.00 0.00 N ATOM 236 CA MET X 17 42.249 5.764 -1.667 1.00 0.00 C ATOM 237 C MET X 17 41.969 6.820 -2.724 1.00 0.00 C ATOM 238 O MET X 17 42.884 7.273 -3.407 1.00 0.00 O ATOM 239 CB MET X 17 41.940 4.373 -2.218 1.00 0.00 C ATOM 240 CG MET X 17 42.242 3.254 -1.236 1.00 0.00 C ATOM 241 SD MET X 17 41.976 1.624 -1.945 1.00 0.00 S ATOM 242 CE MET X 17 42.290 0.584 -0.524 1.00 0.00 C ATOM 0 H MET X 17 40.723 5.348 -0.299 1.00 0.00 H new ATOM 0 HA MET X 17 43.306 5.808 -1.403 1.00 0.00 H new ATOM 0 HB2 MET X 17 40.887 4.327 -2.498 1.00 0.00 H new ATOM 0 HB3 MET X 17 42.519 4.214 -3.128 1.00 0.00 H new ATOM 0 HG2 MET X 17 43.276 3.337 -0.903 1.00 0.00 H new ATOM 0 HG3 MET X 17 41.613 3.370 -0.354 1.00 0.00 H new ATOM 0 HE1 MET X 17 43.072 -0.136 -0.766 1.00 0.00 H new ATOM 0 HE2 MET X 17 42.612 1.201 0.315 1.00 0.00 H new ATOM 0 HE3 MET X 17 41.378 0.052 -0.254 1.00 0.00 H new ATOM 252 N LEU X 18 40.711 7.238 -2.826 1.00 0.00 N ATOM 253 CA LEU X 18 40.332 8.280 -3.783 1.00 0.00 C ATOM 254 C LEU X 18 41.040 9.600 -3.483 1.00 0.00 C ATOM 255 O LEU X 18 41.319 10.385 -4.389 1.00 0.00 O ATOM 256 CB LEU X 18 38.816 8.493 -3.776 1.00 0.00 C ATOM 257 CG LEU X 18 38.028 7.656 -4.788 1.00 0.00 C ATOM 258 CD1 LEU X 18 38.362 6.179 -4.660 1.00 0.00 C ATOM 259 CD2 LEU X 18 36.539 7.873 -4.596 1.00 0.00 C ATOM 0 H LEU X 18 39.940 6.877 -2.264 1.00 0.00 H new ATOM 0 HA LEU X 18 40.642 7.942 -4.772 1.00 0.00 H new ATOM 0 HB2 LEU X 18 38.440 8.272 -2.777 1.00 0.00 H new ATOM 0 HB3 LEU X 18 38.614 9.547 -3.967 1.00 0.00 H new ATOM 0 HG LEU X 18 38.312 7.980 -5.789 1.00 0.00 H new ATOM 0 HD11 LEU X 18 37.787 5.611 -5.391 1.00 0.00 H new ATOM 0 HD12 LEU X 18 39.427 6.030 -4.840 1.00 0.00 H new ATOM 0 HD13 LEU X 18 38.112 5.835 -3.656 1.00 0.00 H new ATOM 0 HD21 LEU X 18 35.988 7.274 -5.320 1.00 0.00 H new ATOM 0 HD22 LEU X 18 36.255 7.575 -3.587 1.00 0.00 H new ATOM 0 HD23 LEU X 18 36.303 8.927 -4.743 1.00 0.00 H new ATOM 271 N SER X 19 41.290 9.854 -2.207 1.00 0.00 N ATOM 272 CA SER X 19 41.921 11.096 -1.782 1.00 0.00 C ATOM 273 C SER X 19 43.439 11.042 -1.970 1.00 0.00 C ATOM 274 O SER X 19 44.051 12.024 -2.392 1.00 0.00 O ATOM 275 CB SER X 19 41.577 11.378 -0.317 1.00 0.00 C ATOM 276 OG SER X 19 42.132 12.607 0.125 1.00 0.00 O ATOM 0 H SER X 19 41.065 9.214 -1.445 1.00 0.00 H new ATOM 0 HA SER X 19 41.538 11.904 -2.405 1.00 0.00 H new ATOM 0 HB2 SER X 19 40.494 11.403 -0.196 1.00 0.00 H new ATOM 0 HB3 SER X 19 41.949 10.565 0.307 1.00 0.00 H new ATOM 0 HG SER X 19 41.892 12.756 1.063 1.00 0.00 H new ATOM 282 N MET X 20 44.052 9.926 -1.583 1.00 0.00 N ATOM 283 CA MET X 20 45.509 9.804 -1.636 1.00 0.00 C ATOM 284 C MET X 20 46.002 9.518 -3.053 1.00 0.00 C ATOM 285 O MET X 20 47.104 9.920 -3.428 1.00 0.00 O ATOM 286 CB MET X 20 45.988 8.697 -0.694 1.00 0.00 C ATOM 287 CG MET X 20 45.607 8.920 0.761 1.00 0.00 C ATOM 288 SD MET X 20 46.306 10.439 1.433 1.00 0.00 S ATOM 289 CE MET X 20 45.660 10.399 3.102 1.00 0.00 C ATOM 0 H MET X 20 43.569 9.099 -1.232 1.00 0.00 H new ATOM 0 HA MET X 20 45.925 10.760 -1.317 1.00 0.00 H new ATOM 0 HB2 MET X 20 45.573 7.745 -1.026 1.00 0.00 H new ATOM 0 HB3 MET X 20 47.072 8.615 -0.767 1.00 0.00 H new ATOM 0 HG2 MET X 20 44.521 8.954 0.848 1.00 0.00 H new ATOM 0 HG3 MET X 20 45.948 8.073 1.356 1.00 0.00 H new ATOM 0 HE1 MET X 20 46.006 11.277 3.647 1.00 0.00 H new ATOM 0 HE2 MET X 20 44.570 10.397 3.070 1.00 0.00 H new ATOM 0 HE3 MET X 20 46.010 9.498 3.606 1.00 0.00 H new ATOM 299 N GLY X 21 45.201 8.802 -3.828 1.00 0.00 N ATOM 300 CA GLY X 21 45.604 8.455 -5.176 1.00 0.00 C ATOM 301 C GLY X 21 45.888 6.976 -5.323 1.00 0.00 C ATOM 302 O GLY X 21 46.884 6.586 -5.933 1.00 0.00 O ATOM 0 H GLY X 21 44.283 8.456 -3.550 1.00 0.00 H new ATOM 0 HA2 GLY X 21 44.818 8.744 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY X 21 46.494 9.023 -5.445 1.00 0.00 H new ATOM 306 N PHE X 22 44.986 6.152 -4.808 1.00 0.00 N ATOM 307 CA PHE X 22 45.105 4.712 -4.926 1.00 0.00 C ATOM 308 C PHE X 22 43.806 4.164 -5.472 1.00 0.00 C ATOM 309 O PHE X 22 42.774 4.834 -5.410 1.00 0.00 O ATOM 310 CB PHE X 22 45.403 4.072 -3.569 1.00 0.00 C ATOM 311 CG PHE X 22 46.634 4.611 -2.895 1.00 0.00 C ATOM 312 CD1 PHE X 22 47.872 4.508 -3.503 1.00 0.00 C ATOM 313 CD2 PHE X 22 46.551 5.219 -1.652 1.00 0.00 C ATOM 314 CE1 PHE X 22 49.005 5.001 -2.889 1.00 0.00 C ATOM 315 CE2 PHE X 22 47.683 5.714 -1.032 1.00 0.00 C ATOM 316 CZ PHE X 22 48.910 5.604 -1.652 1.00 0.00 C ATOM 0 H PHE X 22 44.158 6.464 -4.301 1.00 0.00 H new ATOM 0 HA PHE X 22 45.931 4.477 -5.598 1.00 0.00 H new ATOM 0 HB2 PHE X 22 44.546 4.223 -2.912 1.00 0.00 H new ATOM 0 HB3 PHE X 22 45.517 2.996 -3.703 1.00 0.00 H new ATOM 0 HD1 PHE X 22 47.953 4.036 -4.471 1.00 0.00 H new ATOM 0 HD2 PHE X 22 45.592 5.307 -1.163 1.00 0.00 H new ATOM 0 HE1 PHE X 22 49.965 4.915 -3.376 1.00 0.00 H new ATOM 0 HE2 PHE X 22 47.607 6.186 -0.064 1.00 0.00 H new ATOM 0 HZ PHE X 22 49.796 5.990 -1.169 1.00 0.00 H new ATOM 326 N SER X 23 43.835 2.946 -5.967 1.00 0.00 N ATOM 327 CA SER X 23 42.631 2.331 -6.477 1.00 0.00 C ATOM 328 C SER X 23 42.589 0.865 -6.070 1.00 0.00 C ATOM 329 O SER X 23 43.115 0.492 -5.025 1.00 0.00 O ATOM 330 CB SER X 23 42.569 2.467 -8.003 1.00 0.00 C ATOM 331 OG SER X 23 42.627 3.828 -8.405 1.00 0.00 O ATOM 0 H SER X 23 44.672 2.366 -6.027 1.00 0.00 H new ATOM 0 HA SER X 23 41.765 2.839 -6.053 1.00 0.00 H new ATOM 0 HB2 SER X 23 43.396 1.918 -8.453 1.00 0.00 H new ATOM 0 HB3 SER X 23 41.648 2.016 -8.373 1.00 0.00 H new ATOM 0 HG SER X 23 42.587 3.882 -9.383 1.00 0.00 H new ATOM 337 N ASP X 24 42.085 0.019 -6.951 1.00 0.00 N ATOM 338 CA ASP X 24 42.127 -1.414 -6.725 1.00 0.00 C ATOM 339 C ASP X 24 43.277 -2.037 -7.503 1.00 0.00 C ATOM 340 O ASP X 24 43.377 -1.879 -8.720 1.00 0.00 O ATOM 341 CB ASP X 24 40.796 -2.087 -7.109 1.00 0.00 C ATOM 342 CG ASP X 24 40.288 -1.729 -8.497 1.00 0.00 C ATOM 343 OD1 ASP X 24 40.839 -0.809 -9.136 1.00 0.00 O ATOM 344 OD2 ASP X 24 39.309 -2.355 -8.941 1.00 0.00 O ATOM 0 H ASP X 24 41.643 0.299 -7.827 1.00 0.00 H new ATOM 0 HA ASP X 24 42.287 -1.578 -5.659 1.00 0.00 H new ATOM 0 HB2 ASP X 24 40.919 -3.168 -7.048 1.00 0.00 H new ATOM 0 HB3 ASP X 24 40.038 -1.811 -6.376 1.00 0.00 H new ATOM 349 N GLU X 25 44.106 -2.809 -6.815 1.00 0.00 N ATOM 350 CA GLU X 25 45.197 -3.525 -7.468 1.00 0.00 C ATOM 351 C GLU X 25 44.663 -4.835 -8.049 1.00 0.00 C ATOM 352 O GLU X 25 45.064 -5.930 -7.654 1.00 0.00 O ATOM 353 CB GLU X 25 46.345 -3.777 -6.477 1.00 0.00 C ATOM 354 CG GLU X 25 47.586 -4.404 -7.095 1.00 0.00 C ATOM 355 CD GLU X 25 48.277 -3.501 -8.092 1.00 0.00 C ATOM 356 OE1 GLU X 25 47.826 -2.355 -8.279 1.00 0.00 O ATOM 357 OE2 GLU X 25 49.278 -3.933 -8.684 1.00 0.00 O ATOM 0 H GLU X 25 44.046 -2.957 -5.808 1.00 0.00 H new ATOM 0 HA GLU X 25 45.597 -2.920 -8.282 1.00 0.00 H new ATOM 0 HB2 GLU X 25 46.624 -2.830 -6.015 1.00 0.00 H new ATOM 0 HB3 GLU X 25 45.984 -4.427 -5.680 1.00 0.00 H new ATOM 0 HG2 GLU X 25 48.288 -4.663 -6.302 1.00 0.00 H new ATOM 0 HG3 GLU X 25 47.307 -5.334 -7.590 1.00 0.00 H new ATOM 364 N GLY X 26 43.663 -4.697 -8.901 1.00 0.00 N ATOM 365 CA GLY X 26 42.973 -5.846 -9.443 1.00 0.00 C ATOM 366 C GLY X 26 41.472 -5.672 -9.378 1.00 0.00 C ATOM 367 O GLY X 26 40.857 -5.156 -10.313 1.00 0.00 O ATOM 0 H GLY X 26 43.313 -3.798 -9.231 1.00 0.00 H new ATOM 0 HA2 GLY X 26 43.278 -6.000 -10.478 1.00 0.00 H new ATOM 0 HA3 GLY X 26 43.261 -6.740 -8.889 1.00 0.00 H new ATOM 371 N GLY X 27 40.887 -6.055 -8.255 1.00 0.00 N ATOM 372 CA GLY X 27 39.462 -5.886 -8.060 1.00 0.00 C ATOM 373 C GLY X 27 39.048 -6.217 -6.647 1.00 0.00 C ATOM 374 O GLY X 27 37.946 -6.703 -6.407 1.00 0.00 O ATOM 0 H GLY X 27 41.377 -6.483 -7.469 1.00 0.00 H new ATOM 0 HA2 GLY X 27 39.183 -4.858 -8.289 1.00 0.00 H new ATOM 0 HA3 GLY X 27 38.921 -6.526 -8.757 1.00 0.00 H new ATOM 378 N TRP X 28 39.962 -6.011 -5.713 1.00 0.00 N ATOM 379 CA TRP X 28 39.720 -6.350 -4.320 1.00 0.00 C ATOM 380 C TRP X 28 39.241 -5.148 -3.520 1.00 0.00 C ATOM 381 O TRP X 28 38.904 -5.289 -2.356 1.00 0.00 O ATOM 382 CB TRP X 28 40.994 -6.900 -3.680 1.00 0.00 C ATOM 383 CG TRP X 28 42.174 -6.027 -3.936 1.00 0.00 C ATOM 384 CD1 TRP X 28 43.103 -6.181 -4.916 1.00 0.00 C ATOM 385 CD2 TRP X 28 42.518 -4.831 -3.234 1.00 0.00 C ATOM 386 NE1 TRP X 28 44.013 -5.162 -4.857 1.00 0.00 N ATOM 387 CE2 TRP X 28 43.674 -4.317 -3.835 1.00 0.00 C ATOM 388 CE3 TRP X 28 41.959 -4.150 -2.151 1.00 0.00 C ATOM 389 CZ2 TRP X 28 44.281 -3.147 -3.394 1.00 0.00 C ATOM 390 CZ3 TRP X 28 42.559 -2.992 -1.714 1.00 0.00 C ATOM 391 CH2 TRP X 28 43.708 -2.501 -2.333 1.00 0.00 C ATOM 0 H TRP X 28 40.882 -5.609 -5.895 1.00 0.00 H new ATOM 0 HA TRP X 28 38.937 -7.108 -4.305 1.00 0.00 H new ATOM 0 HB2 TRP X 28 40.845 -7.000 -2.605 1.00 0.00 H new ATOM 0 HB3 TRP X 28 41.192 -7.899 -4.069 1.00 0.00 H new ATOM 0 HD1 TRP X 28 43.120 -6.988 -5.634 1.00 0.00 H new ATOM 0 HE1 TRP X 28 44.816 -5.050 -5.476 1.00 0.00 H new ATOM 0 HE3 TRP X 28 41.071 -4.526 -1.665 1.00 0.00 H new ATOM 0 HZ2 TRP X 28 45.171 -2.763 -3.871 1.00 0.00 H new ATOM 0 HZ3 TRP X 28 42.134 -2.455 -0.879 1.00 0.00 H new ATOM 0 HH2 TRP X 28 44.156 -1.589 -1.966 1.00 0.00 H new ATOM 402 N LEU X 29 39.291 -3.949 -4.096 1.00 0.00 N ATOM 403 CA LEU X 29 38.932 -2.746 -3.340 1.00 0.00 C ATOM 404 C LEU X 29 37.486 -2.831 -2.838 1.00 0.00 C ATOM 405 O LEU X 29 37.149 -2.280 -1.793 1.00 0.00 O ATOM 406 CB LEU X 29 39.186 -1.480 -4.176 1.00 0.00 C ATOM 407 CG LEU X 29 38.400 -0.229 -3.766 1.00 0.00 C ATOM 408 CD1 LEU X 29 38.897 0.302 -2.430 1.00 0.00 C ATOM 409 CD2 LEU X 29 38.515 0.845 -4.836 1.00 0.00 C ATOM 0 H LEU X 29 39.570 -3.783 -5.063 1.00 0.00 H new ATOM 0 HA LEU X 29 39.573 -2.682 -2.460 1.00 0.00 H new ATOM 0 HB2 LEU X 29 40.250 -1.247 -4.130 1.00 0.00 H new ATOM 0 HB3 LEU X 29 38.954 -1.705 -5.217 1.00 0.00 H new ATOM 0 HG LEU X 29 37.351 -0.504 -3.659 1.00 0.00 H new ATOM 0 HD11 LEU X 29 38.327 1.190 -2.156 1.00 0.00 H new ATOM 0 HD12 LEU X 29 38.768 -0.463 -1.664 1.00 0.00 H new ATOM 0 HD13 LEU X 29 39.953 0.560 -2.511 1.00 0.00 H new ATOM 0 HD21 LEU X 29 37.951 1.726 -4.529 1.00 0.00 H new ATOM 0 HD22 LEU X 29 39.563 1.113 -4.971 1.00 0.00 H new ATOM 0 HD23 LEU X 29 38.113 0.467 -5.776 1.00 0.00 H new ATOM 421 N THR X 30 36.697 -3.690 -3.464 1.00 0.00 N ATOM 422 CA THR X 30 35.382 -4.015 -2.940 1.00 0.00 C ATOM 423 C THR X 30 35.446 -5.270 -2.060 1.00 0.00 C ATOM 424 O THR X 30 34.869 -5.306 -0.975 1.00 0.00 O ATOM 425 CB THR X 30 34.397 -4.217 -4.094 1.00 0.00 C ATOM 426 OG1 THR X 30 34.901 -5.167 -5.021 1.00 0.00 O ATOM 427 CG2 THR X 30 34.108 -2.943 -4.858 1.00 0.00 C ATOM 0 H THR X 30 36.943 -4.171 -4.329 1.00 0.00 H new ATOM 0 HA THR X 30 35.036 -3.186 -2.323 1.00 0.00 H new ATOM 0 HB THR X 30 33.473 -4.566 -3.632 1.00 0.00 H new ATOM 0 HG1 THR X 30 34.258 -5.285 -5.751 1.00 0.00 H new ATOM 0 HG21 THR X 30 33.403 -3.153 -5.663 1.00 0.00 H new ATOM 0 HG22 THR X 30 33.678 -2.203 -4.183 1.00 0.00 H new ATOM 0 HG23 THR X 30 35.035 -2.553 -5.280 1.00 0.00 H new ATOM 435 N ARG X 31 36.099 -6.309 -2.576 1.00 0.00 N ATOM 436 CA ARG X 31 36.192 -7.614 -1.906 1.00 0.00 C ATOM 437 C ARG X 31 36.950 -7.532 -0.576 1.00 0.00 C ATOM 438 O ARG X 31 36.407 -7.865 0.481 1.00 0.00 O ATOM 439 CB ARG X 31 36.904 -8.609 -2.830 1.00 0.00 C ATOM 440 CG ARG X 31 36.419 -8.566 -4.275 1.00 0.00 C ATOM 441 CD ARG X 31 34.980 -9.040 -4.393 1.00 0.00 C ATOM 442 NE ARG X 31 34.851 -10.458 -4.068 1.00 0.00 N ATOM 443 CZ ARG X 31 35.233 -11.441 -4.881 1.00 0.00 C ATOM 444 NH1 ARG X 31 35.679 -11.158 -6.098 1.00 0.00 N ATOM 445 NH2 ARG X 31 35.156 -12.702 -4.482 1.00 0.00 N ATOM 0 H ARG X 31 36.582 -6.274 -3.474 1.00 0.00 H new ATOM 0 HA ARG X 31 35.176 -7.946 -1.690 1.00 0.00 H new ATOM 0 HB2 ARG X 31 37.975 -8.406 -2.810 1.00 0.00 H new ATOM 0 HB3 ARG X 31 36.763 -9.617 -2.440 1.00 0.00 H new ATOM 0 HG2 ARG X 31 36.501 -7.549 -4.657 1.00 0.00 H new ATOM 0 HG3 ARG X 31 37.061 -9.192 -4.894 1.00 0.00 H new ATOM 0 HD2 ARG X 31 34.348 -8.454 -3.725 1.00 0.00 H new ATOM 0 HD3 ARG X 31 34.621 -8.865 -5.407 1.00 0.00 H new ATOM 0 HE ARG X 31 34.445 -10.710 -3.167 1.00 0.00 H new ATOM 0 HH11 ARG X 31 35.729 -10.188 -6.410 1.00 0.00 H new ATOM 0 HH12 ARG X 31 35.972 -11.910 -6.722 1.00 0.00 H new ATOM 0 HH21 ARG X 31 34.804 -12.922 -3.550 1.00 0.00 H new ATOM 0 HH22 ARG X 31 35.449 -13.453 -5.106 1.00 0.00 H new ATOM 459 N LEU X 32 38.217 -7.127 -0.663 1.00 0.00 N ATOM 460 CA LEU X 32 39.114 -7.020 0.491 1.00 0.00 C ATOM 461 C LEU X 32 38.457 -6.231 1.617 1.00 0.00 C ATOM 462 O LEU X 32 38.407 -6.688 2.757 1.00 0.00 O ATOM 463 CB LEU X 32 40.420 -6.334 0.046 1.00 0.00 C ATOM 464 CG LEU X 32 41.651 -6.499 0.953 1.00 0.00 C ATOM 465 CD1 LEU X 32 41.502 -5.724 2.251 1.00 0.00 C ATOM 466 CD2 LEU X 32 41.913 -7.968 1.238 1.00 0.00 C ATOM 0 H LEU X 32 38.655 -6.861 -1.545 1.00 0.00 H new ATOM 0 HA LEU X 32 39.333 -8.018 0.869 1.00 0.00 H new ATOM 0 HB2 LEU X 32 40.678 -6.711 -0.944 1.00 0.00 H new ATOM 0 HB3 LEU X 32 40.221 -5.268 -0.061 1.00 0.00 H new ATOM 0 HG LEU X 32 42.507 -6.087 0.419 1.00 0.00 H new ATOM 0 HD11 LEU X 32 42.392 -5.866 2.864 1.00 0.00 H new ATOM 0 HD12 LEU X 32 41.379 -4.664 2.030 1.00 0.00 H new ATOM 0 HD13 LEU X 32 40.627 -6.085 2.792 1.00 0.00 H new ATOM 0 HD21 LEU X 32 42.788 -8.063 1.881 1.00 0.00 H new ATOM 0 HD22 LEU X 32 41.047 -8.402 1.737 1.00 0.00 H new ATOM 0 HD23 LEU X 32 42.093 -8.494 0.300 1.00 0.00 H new ATOM 478 N LEU X 33 37.964 -5.040 1.295 1.00 0.00 N ATOM 479 CA LEU X 33 37.322 -4.191 2.292 1.00 0.00 C ATOM 480 C LEU X 33 36.097 -4.870 2.891 1.00 0.00 C ATOM 481 O LEU X 33 36.028 -5.068 4.093 1.00 0.00 O ATOM 482 CB LEU X 33 36.915 -2.845 1.686 1.00 0.00 C ATOM 483 CG LEU X 33 38.069 -1.921 1.300 1.00 0.00 C ATOM 484 CD1 LEU X 33 37.536 -0.607 0.761 1.00 0.00 C ATOM 485 CD2 LEU X 33 38.974 -1.664 2.488 1.00 0.00 C ATOM 0 H LEU X 33 37.996 -4.642 0.356 1.00 0.00 H new ATOM 0 HA LEU X 33 38.050 -4.019 3.085 1.00 0.00 H new ATOM 0 HB2 LEU X 33 36.311 -3.034 0.798 1.00 0.00 H new ATOM 0 HB3 LEU X 33 36.278 -2.323 2.400 1.00 0.00 H new ATOM 0 HG LEU X 33 38.651 -2.414 0.521 1.00 0.00 H new ATOM 0 HD11 LEU X 33 38.370 0.040 0.490 1.00 0.00 H new ATOM 0 HD12 LEU X 33 36.923 -0.797 -0.120 1.00 0.00 H new ATOM 0 HD13 LEU X 33 36.931 -0.119 1.525 1.00 0.00 H new ATOM 0 HD21 LEU X 33 39.788 -1.004 2.189 1.00 0.00 H new ATOM 0 HD22 LEU X 33 38.401 -1.194 3.287 1.00 0.00 H new ATOM 0 HD23 LEU X 33 39.385 -2.609 2.843 1.00 0.00 H new ATOM 497 N GLN X 34 35.116 -5.150 2.043 1.00 0.00 N ATOM 498 CA GLN X 34 33.834 -5.723 2.463 1.00 0.00 C ATOM 499 C GLN X 34 33.989 -6.840 3.496 1.00 0.00 C ATOM 500 O GLN X 34 33.326 -6.829 4.533 1.00 0.00 O ATOM 501 CB GLN X 34 33.117 -6.277 1.242 1.00 0.00 C ATOM 502 CG GLN X 34 31.671 -5.810 1.089 1.00 0.00 C ATOM 503 CD GLN X 34 31.533 -4.375 0.598 1.00 0.00 C ATOM 504 OE1 GLN X 34 30.451 -3.793 0.668 1.00 0.00 O ATOM 505 NE2 GLN X 34 32.612 -3.797 0.085 1.00 0.00 N ATOM 0 H GLN X 34 35.183 -4.987 1.038 1.00 0.00 H new ATOM 0 HA GLN X 34 33.261 -4.924 2.933 1.00 0.00 H new ATOM 0 HB2 GLN X 34 33.674 -5.992 0.349 1.00 0.00 H new ATOM 0 HB3 GLN X 34 33.130 -7.366 1.292 1.00 0.00 H new ATOM 0 HG2 GLN X 34 31.158 -6.473 0.392 1.00 0.00 H new ATOM 0 HG3 GLN X 34 31.166 -5.905 2.050 1.00 0.00 H new ATOM 0 HE21 GLN X 34 33.493 -4.309 0.042 1.00 0.00 H new ATOM 0 HE22 GLN X 34 32.560 -2.841 -0.267 1.00 0.00 H new ATOM 514 N THR X 35 34.788 -7.845 3.164 1.00 0.00 N ATOM 515 CA THR X 35 34.935 -9.018 4.017 1.00 0.00 C ATOM 516 C THR X 35 35.653 -8.688 5.324 1.00 0.00 C ATOM 517 O THR X 35 35.459 -9.365 6.336 1.00 0.00 O ATOM 518 CB THR X 35 35.675 -10.123 3.259 1.00 0.00 C ATOM 519 OG1 THR X 35 36.876 -9.627 2.690 1.00 0.00 O ATOM 520 CG2 THR X 35 34.854 -10.734 2.144 1.00 0.00 C ATOM 0 H THR X 35 35.345 -7.872 2.310 1.00 0.00 H new ATOM 0 HA THR X 35 33.937 -9.368 4.280 1.00 0.00 H new ATOM 0 HB THR X 35 35.882 -10.894 4.001 1.00 0.00 H new ATOM 0 HG1 THR X 35 36.672 -9.151 1.858 1.00 0.00 H new ATOM 0 HG21 THR X 35 35.436 -11.510 1.647 1.00 0.00 H new ATOM 0 HG22 THR X 35 33.946 -11.171 2.559 1.00 0.00 H new ATOM 0 HG23 THR X 35 34.588 -9.961 1.422 1.00 0.00 H new ATOM 528 N LYS X 36 36.454 -7.634 5.310 1.00 0.00 N ATOM 529 CA LYS X 36 37.169 -7.200 6.503 1.00 0.00 C ATOM 530 C LYS X 36 36.532 -5.950 7.096 1.00 0.00 C ATOM 531 O LYS X 36 37.238 -5.054 7.554 1.00 0.00 O ATOM 532 CB LYS X 36 38.632 -6.926 6.167 1.00 0.00 C ATOM 533 CG LYS X 36 39.395 -8.158 5.715 1.00 0.00 C ATOM 534 CD LYS X 36 40.821 -7.806 5.335 1.00 0.00 C ATOM 535 CE LYS X 36 41.670 -9.053 5.131 1.00 0.00 C ATOM 536 NZ LYS X 36 41.639 -9.951 6.317 1.00 0.00 N ATOM 0 H LYS X 36 36.626 -7.061 4.484 1.00 0.00 H new ATOM 0 HA LYS X 36 37.112 -7.999 7.242 1.00 0.00 H new ATOM 0 HB2 LYS X 36 38.680 -6.171 5.382 1.00 0.00 H new ATOM 0 HB3 LYS X 36 39.125 -6.506 7.044 1.00 0.00 H new ATOM 0 HG2 LYS X 36 39.400 -8.900 6.513 1.00 0.00 H new ATOM 0 HG3 LYS X 36 38.889 -8.611 4.862 1.00 0.00 H new ATOM 0 HD2 LYS X 36 40.819 -7.213 4.420 1.00 0.00 H new ATOM 0 HD3 LYS X 36 41.264 -7.187 6.115 1.00 0.00 H new ATOM 0 HE2 LYS X 36 41.312 -9.596 4.256 1.00 0.00 H new ATOM 0 HE3 LYS X 36 42.700 -8.760 4.925 1.00 0.00 H new ATOM 0 HZ1 LYS X 36 42.469 -10.578 6.300 1.00 0.00 H new ATOM 0 HZ2 LYS X 36 41.655 -9.379 7.186 1.00 0.00 H new ATOM 0 HZ3 LYS X 36 40.771 -10.524 6.296 1.00 0.00 H new ATOM 550 N ASN X 37 35.193 -5.891 7.041 1.00 0.00 N ATOM 551 CA ASN X 37 34.403 -4.742 7.525 1.00 0.00 C ATOM 552 C ASN X 37 35.020 -3.395 7.145 1.00 0.00 C ATOM 553 O ASN X 37 35.018 -2.451 7.942 1.00 0.00 O ATOM 554 CB ASN X 37 34.147 -4.807 9.045 1.00 0.00 C ATOM 555 CG ASN X 37 35.401 -4.975 9.883 1.00 0.00 C ATOM 556 OD1 ASN X 37 35.901 -6.088 10.060 1.00 0.00 O ATOM 557 ND2 ASN X 37 35.922 -3.874 10.399 1.00 0.00 N ATOM 0 H ASN X 37 34.621 -6.643 6.657 1.00 0.00 H new ATOM 0 HA ASN X 37 33.442 -4.817 7.016 1.00 0.00 H new ATOM 0 HB2 ASN X 37 33.637 -3.895 9.355 1.00 0.00 H new ATOM 0 HB3 ASN X 37 33.471 -5.637 9.253 1.00 0.00 H new ATOM 0 HD21 ASN X 37 36.768 -3.928 10.967 1.00 0.00 H new ATOM 0 HD22 ASN X 37 35.478 -2.972 10.229 1.00 0.00 H new ATOM 564 N TYR X 38 35.506 -3.311 5.904 1.00 0.00 N ATOM 565 CA TYR X 38 36.093 -2.088 5.353 1.00 0.00 C ATOM 566 C TYR X 38 37.376 -1.725 6.078 1.00 0.00 C ATOM 567 O TYR X 38 37.447 -0.708 6.768 1.00 0.00 O ATOM 568 CB TYR X 38 35.096 -0.928 5.424 1.00 0.00 C ATOM 569 CG TYR X 38 33.819 -1.189 4.665 1.00 0.00 C ATOM 570 CD1 TYR X 38 33.802 -1.221 3.278 1.00 0.00 C ATOM 571 CD2 TYR X 38 32.631 -1.413 5.340 1.00 0.00 C ATOM 572 CE1 TYR X 38 32.630 -1.463 2.588 1.00 0.00 C ATOM 573 CE2 TYR X 38 31.460 -1.657 4.658 1.00 0.00 C ATOM 574 CZ TYR X 38 31.463 -1.681 3.285 1.00 0.00 C ATOM 575 OH TYR X 38 30.292 -1.912 2.606 1.00 0.00 O ATOM 0 H TYR X 38 35.503 -4.094 5.250 1.00 0.00 H new ATOM 0 HA TYR X 38 36.333 -2.276 4.306 1.00 0.00 H new ATOM 0 HB2 TYR X 38 34.855 -0.729 6.468 1.00 0.00 H new ATOM 0 HB3 TYR X 38 35.568 -0.028 5.029 1.00 0.00 H new ATOM 0 HD1 TYR X 38 34.718 -1.054 2.730 1.00 0.00 H new ATOM 0 HD2 TYR X 38 32.623 -1.396 6.420 1.00 0.00 H new ATOM 0 HE1 TYR X 38 32.629 -1.481 1.508 1.00 0.00 H new ATOM 0 HE2 TYR X 38 30.542 -1.829 5.201 1.00 0.00 H new ATOM 0 HH TYR X 38 30.431 -2.625 1.948 1.00 0.00 H new ATOM 585 N ASP X 39 38.388 -2.565 5.926 1.00 0.00 N ATOM 586 CA ASP X 39 39.663 -2.323 6.591 1.00 0.00 C ATOM 587 C ASP X 39 40.702 -1.808 5.616 1.00 0.00 C ATOM 588 O ASP X 39 41.118 -2.525 4.707 1.00 0.00 O ATOM 589 CB ASP X 39 40.177 -3.595 7.257 1.00 0.00 C ATOM 590 CG ASP X 39 41.412 -3.346 8.086 1.00 0.00 C ATOM 591 OD1 ASP X 39 41.345 -2.522 9.021 1.00 0.00 O ATOM 592 OD2 ASP X 39 42.453 -3.969 7.809 1.00 0.00 O ATOM 0 H ASP X 39 38.355 -3.410 5.356 1.00 0.00 H new ATOM 0 HA ASP X 39 39.492 -1.563 7.354 1.00 0.00 H new ATOM 0 HB2 ASP X 39 39.395 -4.013 7.891 1.00 0.00 H new ATOM 0 HB3 ASP X 39 40.399 -4.339 6.492 1.00 0.00 H new ATOM 597 N ILE X 40 41.216 -0.616 5.884 1.00 0.00 N ATOM 598 CA ILE X 40 42.312 -0.080 5.101 1.00 0.00 C ATOM 599 C ILE X 40 43.638 -0.504 5.700 1.00 0.00 C ATOM 600 O ILE X 40 44.693 -0.250 5.132 1.00 0.00 O ATOM 601 CB ILE X 40 42.272 1.463 4.976 1.00 0.00 C ATOM 602 CG1 ILE X 40 41.963 2.141 6.320 1.00 0.00 C ATOM 603 CG2 ILE X 40 41.264 1.879 3.918 1.00 0.00 C ATOM 604 CD1 ILE X 40 40.487 2.392 6.566 1.00 0.00 C ATOM 0 H ILE X 40 40.891 -0.007 6.635 1.00 0.00 H new ATOM 0 HA ILE X 40 42.203 -0.488 4.096 1.00 0.00 H new ATOM 0 HB ILE X 40 43.264 1.796 4.670 1.00 0.00 H new ATOM 0 HG12 ILE X 40 42.353 1.519 7.126 1.00 0.00 H new ATOM 0 HG13 ILE X 40 42.494 3.092 6.365 1.00 0.00 H new ATOM 0 HG21 ILE X 40 41.246 2.966 3.840 1.00 0.00 H new ATOM 0 HG22 ILE X 40 41.548 1.451 2.957 1.00 0.00 H new ATOM 0 HG23 ILE X 40 40.274 1.519 4.197 1.00 0.00 H new ATOM 0 HD11 ILE X 40 40.356 2.873 7.535 1.00 0.00 H new ATOM 0 HD12 ILE X 40 40.093 3.040 5.783 1.00 0.00 H new ATOM 0 HD13 ILE X 40 39.950 1.443 6.556 1.00 0.00 H new ATOM 616 N GLY X 41 43.575 -1.195 6.828 1.00 0.00 N ATOM 617 CA GLY X 41 44.780 -1.684 7.453 1.00 0.00 C ATOM 618 C GLY X 41 45.485 -2.709 6.596 1.00 0.00 C ATOM 619 O GLY X 41 46.709 -2.684 6.450 1.00 0.00 O ATOM 0 H GLY X 41 42.711 -1.424 7.319 1.00 0.00 H new ATOM 0 HA2 GLY X 41 45.453 -0.849 7.647 1.00 0.00 H new ATOM 0 HA3 GLY X 41 44.534 -2.126 8.419 1.00 0.00 H new ATOM 623 N ALA X 42 44.694 -3.578 5.996 1.00 0.00 N ATOM 624 CA ALA X 42 45.207 -4.603 5.098 1.00 0.00 C ATOM 625 C ALA X 42 45.052 -4.187 3.644 1.00 0.00 C ATOM 626 O ALA X 42 45.740 -4.704 2.764 1.00 0.00 O ATOM 627 CB ALA X 42 44.501 -5.926 5.351 1.00 0.00 C ATOM 0 H ALA X 42 43.681 -3.596 6.115 1.00 0.00 H new ATOM 0 HA ALA X 42 46.271 -4.728 5.299 1.00 0.00 H new ATOM 0 HB1 ALA X 42 44.894 -6.684 4.673 1.00 0.00 H new ATOM 0 HB2 ALA X 42 44.671 -6.238 6.381 1.00 0.00 H new ATOM 0 HB3 ALA X 42 43.431 -5.806 5.180 1.00 0.00 H new ATOM 633 N ALA X 43 44.155 -3.244 3.401 1.00 0.00 N ATOM 634 CA ALA X 43 43.917 -2.743 2.051 1.00 0.00 C ATOM 635 C ALA X 43 45.053 -1.836 1.597 1.00 0.00 C ATOM 636 O ALA X 43 45.380 -1.781 0.417 1.00 0.00 O ATOM 637 CB ALA X 43 42.593 -2.002 1.984 1.00 0.00 C ATOM 0 H ALA X 43 43.578 -2.808 4.120 1.00 0.00 H new ATOM 0 HA ALA X 43 43.874 -3.599 1.377 1.00 0.00 H new ATOM 0 HB1 ALA X 43 42.432 -1.635 0.970 1.00 0.00 H new ATOM 0 HB2 ALA X 43 41.783 -2.678 2.258 1.00 0.00 H new ATOM 0 HB3 ALA X 43 42.612 -1.160 2.676 1.00 0.00 H new ATOM 643 N LEU X 44 45.659 -1.131 2.544 1.00 0.00 N ATOM 644 CA LEU X 44 46.768 -0.238 2.231 1.00 0.00 C ATOM 645 C LEU X 44 48.042 -1.017 1.969 1.00 0.00 C ATOM 646 O LEU X 44 48.953 -0.519 1.314 1.00 0.00 O ATOM 647 CB LEU X 44 46.989 0.780 3.355 1.00 0.00 C ATOM 648 CG LEU X 44 46.265 2.120 3.173 1.00 0.00 C ATOM 649 CD1 LEU X 44 44.802 1.911 2.821 1.00 0.00 C ATOM 650 CD2 LEU X 44 46.388 2.963 4.431 1.00 0.00 C ATOM 0 H LEU X 44 45.403 -1.160 3.531 1.00 0.00 H new ATOM 0 HA LEU X 44 46.506 0.304 1.322 1.00 0.00 H new ATOM 0 HB2 LEU X 44 46.665 0.335 4.296 1.00 0.00 H new ATOM 0 HB3 LEU X 44 48.058 0.972 3.445 1.00 0.00 H new ATOM 0 HG LEU X 44 46.739 2.648 2.346 1.00 0.00 H new ATOM 0 HD11 LEU X 44 44.315 2.879 2.698 1.00 0.00 H new ATOM 0 HD12 LEU X 44 44.728 1.347 1.891 1.00 0.00 H new ATOM 0 HD13 LEU X 44 44.311 1.357 3.621 1.00 0.00 H new ATOM 0 HD21 LEU X 44 45.869 3.911 4.286 1.00 0.00 H new ATOM 0 HD22 LEU X 44 45.943 2.430 5.271 1.00 0.00 H new ATOM 0 HD23 LEU X 44 47.441 3.154 4.640 1.00 0.00 H new ATOM 662 N ASP X 45 48.082 -2.260 2.427 1.00 0.00 N ATOM 663 CA ASP X 45 49.230 -3.114 2.181 1.00 0.00 C ATOM 664 C ASP X 45 49.296 -3.510 0.708 1.00 0.00 C ATOM 665 O ASP X 45 50.371 -3.777 0.174 1.00 0.00 O ATOM 666 CB ASP X 45 49.164 -4.353 3.076 1.00 0.00 C ATOM 667 CG ASP X 45 50.483 -5.087 3.142 1.00 0.00 C ATOM 668 OD1 ASP X 45 50.826 -5.791 2.177 1.00 0.00 O ATOM 669 OD2 ASP X 45 51.184 -4.940 4.160 1.00 0.00 O ATOM 0 H ASP X 45 47.335 -2.696 2.968 1.00 0.00 H new ATOM 0 HA ASP X 45 50.138 -2.562 2.423 1.00 0.00 H new ATOM 0 HB2 ASP X 45 48.866 -4.056 4.082 1.00 0.00 H new ATOM 0 HB3 ASP X 45 48.394 -5.028 2.702 1.00 0.00 H new ATOM 674 N THR X 46 48.146 -3.540 0.049 1.00 0.00 N ATOM 675 CA THR X 46 48.098 -3.903 -1.358 1.00 0.00 C ATOM 676 C THR X 46 48.104 -2.677 -2.283 1.00 0.00 C ATOM 677 O THR X 46 48.524 -2.784 -3.434 1.00 0.00 O ATOM 678 CB THR X 46 46.878 -4.784 -1.625 1.00 0.00 C ATOM 679 OG1 THR X 46 45.722 -4.228 -1.034 1.00 0.00 O ATOM 680 CG2 THR X 46 47.028 -6.191 -1.090 1.00 0.00 C ATOM 0 H THR X 46 47.241 -3.319 0.463 1.00 0.00 H new ATOM 0 HA THR X 46 49.004 -4.464 -1.585 1.00 0.00 H new ATOM 0 HB THR X 46 46.788 -4.830 -2.710 1.00 0.00 H new ATOM 0 HG1 THR X 46 45.048 -4.064 -1.726 1.00 0.00 H new ATOM 0 HG21 THR X 46 46.127 -6.763 -1.313 1.00 0.00 H new ATOM 0 HG22 THR X 46 47.887 -6.669 -1.560 1.00 0.00 H new ATOM 0 HG23 THR X 46 47.178 -6.156 -0.011 1.00 0.00 H new ATOM 688 N ILE X 47 47.677 -1.507 -1.786 1.00 0.00 N ATOM 689 CA ILE X 47 47.691 -0.285 -2.608 1.00 0.00 C ATOM 690 C ILE X 47 49.055 0.412 -2.600 1.00 0.00 C ATOM 691 O ILE X 47 49.127 1.640 -2.617 1.00 0.00 O ATOM 692 CB ILE X 47 46.571 0.735 -2.255 1.00 0.00 C ATOM 693 CG1 ILE X 47 46.437 0.961 -0.749 1.00 0.00 C ATOM 694 CG2 ILE X 47 45.238 0.300 -2.844 1.00 0.00 C ATOM 695 CD1 ILE X 47 47.387 2.000 -0.199 1.00 0.00 C ATOM 0 H ILE X 47 47.324 -1.380 -0.838 1.00 0.00 H new ATOM 0 HA ILE X 47 47.486 -0.644 -3.617 1.00 0.00 H new ATOM 0 HB ILE X 47 46.863 1.686 -2.699 1.00 0.00 H new ATOM 0 HG12 ILE X 47 45.414 1.264 -0.527 1.00 0.00 H new ATOM 0 HG13 ILE X 47 46.609 0.016 -0.233 1.00 0.00 H new ATOM 0 HG21 ILE X 47 44.470 1.029 -2.584 1.00 0.00 H new ATOM 0 HG22 ILE X 47 45.324 0.234 -3.929 1.00 0.00 H new ATOM 0 HG23 ILE X 47 44.964 -0.675 -2.442 1.00 0.00 H new ATOM 0 HD11 ILE X 47 47.231 2.103 0.875 1.00 0.00 H new ATOM 0 HD12 ILE X 47 48.415 1.690 -0.388 1.00 0.00 H new ATOM 0 HD13 ILE X 47 47.201 2.957 -0.686 1.00 0.00 H new ATOM 707 N GLN X 48 50.113 -0.398 -2.707 1.00 0.00 N ATOM 708 CA GLN X 48 51.502 0.071 -2.878 1.00 0.00 C ATOM 709 C GLN X 48 52.180 0.411 -1.551 1.00 0.00 C ATOM 710 O GLN X 48 53.319 0.878 -1.542 1.00 0.00 O ATOM 711 CB GLN X 48 51.592 1.279 -3.832 1.00 0.00 C ATOM 712 CG GLN X 48 50.967 1.043 -5.203 1.00 0.00 C ATOM 713 CD GLN X 48 49.899 2.069 -5.536 1.00 0.00 C ATOM 714 OE1 GLN X 48 50.191 3.255 -5.694 1.00 0.00 O ATOM 715 NE2 GLN X 48 48.655 1.619 -5.630 1.00 0.00 N ATOM 0 H GLN X 48 50.033 -1.414 -2.677 1.00 0.00 H new ATOM 0 HA GLN X 48 52.037 -0.768 -3.323 1.00 0.00 H new ATOM 0 HB2 GLN X 48 51.103 2.134 -3.365 1.00 0.00 H new ATOM 0 HB3 GLN X 48 52.641 1.545 -3.965 1.00 0.00 H new ATOM 0 HG2 GLN X 48 51.746 1.073 -5.965 1.00 0.00 H new ATOM 0 HG3 GLN X 48 50.530 0.045 -5.233 1.00 0.00 H new ATOM 0 HE21 GLN X 48 48.459 0.628 -5.491 1.00 0.00 H new ATOM 0 HE22 GLN X 48 47.894 2.264 -5.841 1.00 0.00 H new ATOM 724 N TYR X 49 51.532 0.110 -0.435 1.00 0.00 N ATOM 725 CA TYR X 49 52.150 0.325 0.871 1.00 0.00 C ATOM 726 C TYR X 49 52.212 -0.973 1.664 1.00 0.00 C ATOM 727 O TYR X 49 51.534 -1.130 2.683 1.00 0.00 O ATOM 728 CB TYR X 49 51.408 1.404 1.671 1.00 0.00 C ATOM 729 CG TYR X 49 51.795 2.815 1.284 1.00 0.00 C ATOM 730 CD1 TYR X 49 51.488 3.324 0.031 1.00 0.00 C ATOM 731 CD2 TYR X 49 52.486 3.632 2.172 1.00 0.00 C ATOM 732 CE1 TYR X 49 51.854 4.605 -0.328 1.00 0.00 C ATOM 733 CE2 TYR X 49 52.853 4.916 1.821 1.00 0.00 C ATOM 734 CZ TYR X 49 52.536 5.397 0.569 1.00 0.00 C ATOM 735 OH TYR X 49 52.907 6.673 0.212 1.00 0.00 O ATOM 0 H TYR X 49 50.590 -0.279 -0.403 1.00 0.00 H new ATOM 0 HA TYR X 49 53.168 0.674 0.697 1.00 0.00 H new ATOM 0 HB2 TYR X 49 50.335 1.278 1.528 1.00 0.00 H new ATOM 0 HB3 TYR X 49 51.607 1.259 2.733 1.00 0.00 H new ATOM 0 HD1 TYR X 49 50.953 2.707 -0.676 1.00 0.00 H new ATOM 0 HD2 TYR X 49 52.740 3.256 3.152 1.00 0.00 H new ATOM 0 HE1 TYR X 49 51.607 4.985 -1.308 1.00 0.00 H new ATOM 0 HE2 TYR X 49 53.385 5.540 2.524 1.00 0.00 H new ATOM 0 HH TYR X 49 53.379 7.098 0.959 1.00 0.00 H new