USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 438 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: A 43 GLN :FLIP amide:sc= 0.922 F(o=-1.1,f=0.96) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= 0.0375 F(o=-2.5!,f=0.96) USER MOD Set 2.1: A 38 CYS SG : rot 176:sc= -2.52! USER MOD Set 2.2: A 41 CYS SG : rot -127:sc= -5.98! USER MOD Set 2.3: A 59 CYS SG : rot 180:sc= -6.14! USER MOD Set 2.4: A 61 HIS : no HD1:sc= -1.32! C(o=-16!,f=-18!) USER MOD Set 3.1: A 10 CYS SG : rot 179:sc= -0.666 USER MOD Set 3.2: A 13 CYS SG : rot -134:sc= -4.9! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -3.57! C(o=-13!,f=-17!) USER MOD Set 3.4: A 35 CYS SG : rot 153:sc= -3.67! USER MOD Set 4.1: A 9 THR OG1 : rot -150:sc= -0.153 USER MOD Set 4.2: A 14 LYS NZ :NH3+ 140:sc= 1.55 (180deg=-0.727) USER MOD Single : A 22 LYS NZ :NH3+ -160:sc= 0.335 (180deg=-0.322!) USER MOD Single : A 25 ASN : amide:sc= 0.65 K(o=0.65,f=-0.084) USER MOD Single : A 26 SER OG : rot 159:sc= -1.12 USER MOD Single : A 27 ASN : amide:sc= -2.03 K(o=-2,f=-3.2) USER MOD Single : A 31 TYR OH : rot 9:sc= -1.66! USER MOD Single : A 34 GLN : amide:sc= -1.17 K(o=-1.2,f=-5.3!) USER MOD Single : A 40 GLN : amide:sc= 1.03 K(o=1,f=-0.53) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.141) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 GLN : amide:sc= -1.64! C(o=-1.6!,f=-1.4!) USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.747 -13.748 -7.803 1.00 0.00 N ATOM 93 CA ALA A 8 3.383 -12.500 -7.072 1.00 0.00 C ATOM 94 C ALA A 8 2.124 -11.892 -7.697 1.00 0.00 C ATOM 95 O ALA A 8 1.802 -12.152 -8.842 1.00 0.00 O ATOM 96 CB ALA A 8 4.537 -11.498 -7.166 1.00 0.00 C ATOM 0 HA ALA A 8 3.191 -12.734 -6.025 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.271 -10.586 -6.632 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.432 -11.931 -6.721 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.730 -11.262 -8.213 1.00 0.00 H new ATOM 102 N THR A 9 1.410 -11.087 -6.953 1.00 0.00 N ATOM 103 CA THR A 9 0.170 -10.460 -7.498 1.00 0.00 C ATOM 104 C THR A 9 0.247 -8.938 -7.347 1.00 0.00 C ATOM 105 O THR A 9 1.019 -8.420 -6.564 1.00 0.00 O ATOM 106 CB THR A 9 -1.048 -10.988 -6.733 1.00 0.00 C ATOM 107 OG1 THR A 9 -0.946 -10.609 -5.367 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.104 -12.514 -6.837 1.00 0.00 C ATOM 0 H THR A 9 1.633 -10.837 -5.990 1.00 0.00 H new ATOM 0 HA THR A 9 0.076 -10.711 -8.554 1.00 0.00 H new ATOM 0 HB THR A 9 -1.956 -10.566 -7.164 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.391 -11.279 -4.807 1.00 0.00 H new ATOM 0 HG21 THR A 9 -1.972 -12.884 -6.291 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.183 -12.805 -7.885 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.197 -12.941 -6.409 1.00 0.00 H new ATOM 116 N CYS A 10 -0.547 -8.225 -8.102 1.00 0.00 N ATOM 117 CA CYS A 10 -0.533 -6.730 -8.036 1.00 0.00 C ATOM 118 C CYS A 10 -0.957 -6.246 -6.649 1.00 0.00 C ATOM 119 O CYS A 10 -1.493 -6.987 -5.851 1.00 0.00 O ATOM 120 CB CYS A 10 -1.486 -6.179 -9.092 1.00 0.00 C ATOM 121 SG CYS A 10 -1.200 -4.406 -9.319 1.00 0.00 S ATOM 0 H CYS A 10 -1.212 -8.617 -8.769 1.00 0.00 H new ATOM 0 HA CYS A 10 0.479 -6.373 -8.226 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.338 -6.703 -10.036 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.518 -6.353 -8.789 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.003 -3.951 -10.234 1.00 0.00 H new ATOM 126 N GLU A 11 -0.697 -5.002 -6.361 1.00 0.00 N ATOM 127 CA GLU A 11 -1.051 -4.441 -5.028 1.00 0.00 C ATOM 128 C GLU A 11 -2.495 -3.923 -5.033 1.00 0.00 C ATOM 129 O GLU A 11 -3.298 -4.291 -4.198 1.00 0.00 O ATOM 130 CB GLU A 11 -0.089 -3.289 -4.719 1.00 0.00 C ATOM 131 CG GLU A 11 -0.514 -2.577 -3.430 1.00 0.00 C ATOM 132 CD GLU A 11 -0.396 -3.545 -2.247 1.00 0.00 C ATOM 133 OE1 GLU A 11 0.693 -3.664 -1.712 1.00 0.00 O ATOM 134 OE2 GLU A 11 -1.397 -4.150 -1.899 1.00 0.00 O ATOM 0 H GLU A 11 -0.250 -4.343 -6.999 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.968 -5.218 -4.268 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.926 -3.671 -4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.079 -2.581 -5.548 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.114 -1.702 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.540 -2.220 -3.521 1.00 0.00 H new ATOM 141 N ARG A 12 -2.823 -3.053 -5.952 1.00 0.00 N ATOM 142 CA ARG A 12 -4.205 -2.485 -5.997 1.00 0.00 C ATOM 143 C ARG A 12 -5.167 -3.435 -6.718 1.00 0.00 C ATOM 144 O ARG A 12 -6.369 -3.301 -6.606 1.00 0.00 O ATOM 145 CB ARG A 12 -4.171 -1.145 -6.742 1.00 0.00 C ATOM 146 CG ARG A 12 -3.880 -1.380 -8.231 1.00 0.00 C ATOM 147 CD ARG A 12 -5.086 -0.940 -9.070 1.00 0.00 C ATOM 148 NE ARG A 12 -6.111 -2.024 -9.078 1.00 0.00 N ATOM 149 CZ ARG A 12 -7.329 -1.777 -9.481 1.00 0.00 C ATOM 150 NH1 ARG A 12 -7.661 -0.580 -9.883 1.00 0.00 N ATOM 151 NH2 ARG A 12 -8.219 -2.731 -9.482 1.00 0.00 N ATOM 0 H ARG A 12 -2.192 -2.710 -6.676 1.00 0.00 H new ATOM 0 HA ARG A 12 -4.557 -2.346 -4.975 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.125 -0.631 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.406 -0.499 -6.311 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.993 -0.821 -8.531 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.667 -2.434 -8.408 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.513 -0.025 -8.660 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.771 -0.716 -10.089 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.860 -2.962 -8.767 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.968 0.168 -9.884 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -8.613 -0.393 -10.197 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.963 -3.667 -9.169 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.171 -2.540 -9.796 1.00 0.00 H new ATOM 165 N CYS A 13 -4.658 -4.374 -7.473 1.00 0.00 N ATOM 166 CA CYS A 13 -5.565 -5.300 -8.213 1.00 0.00 C ATOM 167 C CYS A 13 -5.288 -6.758 -7.822 1.00 0.00 C ATOM 168 O CYS A 13 -6.124 -7.620 -8.011 1.00 0.00 O ATOM 169 CB CYS A 13 -5.351 -5.106 -9.719 1.00 0.00 C ATOM 170 SG CYS A 13 -4.302 -6.428 -10.369 1.00 0.00 S ATOM 0 H CYS A 13 -3.661 -4.539 -7.608 1.00 0.00 H new ATOM 0 HA CYS A 13 -6.599 -5.074 -7.955 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.312 -5.106 -10.234 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.888 -4.137 -9.907 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.385 -5.917 -11.136 1.00 0.00 H new ATOM 175 N LYS A 14 -4.131 -7.046 -7.276 1.00 0.00 N ATOM 176 CA LYS A 14 -3.821 -8.452 -6.877 1.00 0.00 C ATOM 177 C LYS A 14 -3.925 -9.370 -8.099 1.00 0.00 C ATOM 178 O LYS A 14 -4.418 -10.480 -8.016 1.00 0.00 O ATOM 179 CB LYS A 14 -4.806 -8.904 -5.791 1.00 0.00 C ATOM 180 CG LYS A 14 -4.034 -9.451 -4.585 1.00 0.00 C ATOM 181 CD LYS A 14 -3.609 -8.293 -3.674 1.00 0.00 C ATOM 182 CE LYS A 14 -2.387 -8.709 -2.849 1.00 0.00 C ATOM 183 NZ LYS A 14 -1.145 -8.241 -3.530 1.00 0.00 N ATOM 0 H LYS A 14 -3.391 -6.369 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.806 -8.504 -6.482 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.432 -8.067 -5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.471 -9.671 -6.187 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.657 -10.153 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.156 -10.002 -4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.373 -7.413 -4.273 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.430 -8.017 -3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.448 -8.282 -1.848 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.365 -9.793 -2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.472 -7.889 -2.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.716 -9.032 -4.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.380 -7.476 -4.194 1.00 0.00 H new ATOM 197 N GLY A 15 -3.451 -8.920 -9.231 1.00 0.00 N ATOM 198 CA GLY A 15 -3.512 -9.766 -10.457 1.00 0.00 C ATOM 199 C GLY A 15 -2.197 -10.531 -10.596 1.00 0.00 C ATOM 200 O GLY A 15 -1.131 -9.947 -10.621 1.00 0.00 O ATOM 0 H GLY A 15 -3.024 -8.002 -9.359 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.348 -10.462 -10.393 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.681 -9.144 -11.336 1.00 0.00 H new ATOM 204 N GLY A 16 -2.264 -11.834 -10.678 1.00 0.00 N ATOM 205 CA GLY A 16 -1.018 -12.643 -10.809 1.00 0.00 C ATOM 206 C GLY A 16 -0.251 -12.209 -12.059 1.00 0.00 C ATOM 207 O GLY A 16 -0.635 -12.512 -13.171 1.00 0.00 O ATOM 0 H GLY A 16 -3.130 -12.373 -10.660 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.394 -12.514 -9.925 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.266 -13.703 -10.872 1.00 0.00 H new ATOM 211 N PHE A 17 0.835 -11.503 -11.878 1.00 0.00 N ATOM 212 CA PHE A 17 1.642 -11.045 -13.051 1.00 0.00 C ATOM 213 C PHE A 17 3.033 -11.688 -13.013 1.00 0.00 C ATOM 214 O PHE A 17 3.304 -12.554 -12.203 1.00 0.00 O ATOM 215 CB PHE A 17 1.767 -9.511 -13.053 1.00 0.00 C ATOM 216 CG PHE A 17 1.942 -8.952 -11.649 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.499 -9.732 -10.624 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.557 -7.629 -11.380 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.663 -9.192 -9.346 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.726 -7.094 -10.104 1.00 0.00 C ATOM 221 CZ PHE A 17 2.278 -7.876 -9.089 1.00 0.00 C ATOM 0 H PHE A 17 1.199 -11.223 -10.967 1.00 0.00 H new ATOM 0 HA PHE A 17 1.134 -11.352 -13.965 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.617 -9.217 -13.669 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.878 -9.075 -13.509 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.801 -10.750 -10.823 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.128 -7.023 -12.165 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.088 -9.794 -8.556 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.430 -6.075 -9.901 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.408 -7.461 -8.100 1.00 0.00 H new ATOM 231 N ALA A 18 3.914 -11.274 -13.890 1.00 0.00 N ATOM 232 CA ALA A 18 5.285 -11.866 -13.914 1.00 0.00 C ATOM 233 C ALA A 18 6.178 -11.104 -14.911 1.00 0.00 C ATOM 234 O ALA A 18 7.234 -10.632 -14.537 1.00 0.00 O ATOM 235 CB ALA A 18 5.205 -13.344 -14.315 1.00 0.00 C ATOM 0 H ALA A 18 3.742 -10.552 -14.590 1.00 0.00 H new ATOM 0 HA ALA A 18 5.720 -11.785 -12.918 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.208 -13.771 -14.331 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.592 -13.884 -13.594 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.759 -13.429 -15.306 1.00 0.00 H new ATOM 241 N PRO A 19 5.742 -11.007 -16.155 1.00 0.00 N ATOM 242 CA PRO A 19 6.517 -10.305 -17.199 1.00 0.00 C ATOM 243 C PRO A 19 6.812 -8.862 -16.772 1.00 0.00 C ATOM 244 O PRO A 19 6.026 -8.235 -16.094 1.00 0.00 O ATOM 245 CB PRO A 19 5.620 -10.336 -18.445 1.00 0.00 C ATOM 246 CG PRO A 19 4.362 -11.172 -18.098 1.00 0.00 C ATOM 247 CD PRO A 19 4.460 -11.579 -16.619 1.00 0.00 C ATOM 0 HA PRO A 19 7.483 -10.775 -17.382 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.338 -9.325 -18.739 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.152 -10.777 -19.288 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.457 -10.591 -18.275 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.303 -12.055 -18.734 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.621 -11.187 -16.044 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.446 -12.663 -16.505 1.00 0.00 H new ATOM 255 N ALA A 20 7.947 -8.340 -17.165 1.00 0.00 N ATOM 256 CA ALA A 20 8.317 -6.942 -16.786 1.00 0.00 C ATOM 257 C ALA A 20 7.213 -5.965 -17.206 1.00 0.00 C ATOM 258 O ALA A 20 7.122 -4.864 -16.697 1.00 0.00 O ATOM 259 CB ALA A 20 9.624 -6.559 -17.482 1.00 0.00 C ATOM 0 H ALA A 20 8.638 -8.826 -17.736 1.00 0.00 H new ATOM 0 HA ALA A 20 8.442 -6.890 -15.704 1.00 0.00 H new ATOM 0 HB1 ALA A 20 9.897 -5.540 -17.208 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.415 -7.242 -17.172 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.493 -6.621 -18.562 1.00 0.00 H new ATOM 265 N GLU A 21 6.371 -6.359 -18.125 1.00 0.00 N ATOM 266 CA GLU A 21 5.275 -5.455 -18.571 1.00 0.00 C ATOM 267 C GLU A 21 4.147 -5.509 -17.545 1.00 0.00 C ATOM 268 O GLU A 21 3.608 -4.497 -17.143 1.00 0.00 O ATOM 269 CB GLU A 21 4.744 -5.918 -19.933 1.00 0.00 C ATOM 270 CG GLU A 21 5.914 -6.235 -20.869 1.00 0.00 C ATOM 271 CD GLU A 21 6.279 -7.719 -20.757 1.00 0.00 C ATOM 272 OE1 GLU A 21 5.566 -8.529 -21.327 1.00 0.00 O ATOM 273 OE2 GLU A 21 7.262 -8.021 -20.100 1.00 0.00 O ATOM 0 H GLU A 21 6.397 -7.269 -18.585 1.00 0.00 H new ATOM 0 HA GLU A 21 5.652 -4.436 -18.661 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.118 -6.801 -19.808 1.00 0.00 H new ATOM 0 HB3 GLU A 21 4.116 -5.142 -20.371 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.645 -5.994 -21.897 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.775 -5.619 -20.612 1.00 0.00 H new ATOM 280 N LYS A 22 3.796 -6.691 -17.114 1.00 0.00 N ATOM 281 CA LYS A 22 2.709 -6.830 -16.109 1.00 0.00 C ATOM 282 C LYS A 22 3.292 -6.631 -14.709 1.00 0.00 C ATOM 283 O LYS A 22 2.614 -6.194 -13.802 1.00 0.00 O ATOM 284 CB LYS A 22 2.083 -8.225 -16.220 1.00 0.00 C ATOM 285 CG LYS A 22 1.647 -8.484 -17.669 1.00 0.00 C ATOM 286 CD LYS A 22 0.608 -7.441 -18.095 1.00 0.00 C ATOM 287 CE LYS A 22 0.178 -7.702 -19.541 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.271 -6.424 -20.163 1.00 0.00 N ATOM 0 H LYS A 22 4.219 -7.568 -17.418 1.00 0.00 H new ATOM 0 HA LYS A 22 1.940 -6.080 -16.292 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.801 -8.982 -15.906 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.225 -8.303 -15.553 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.512 -8.441 -18.331 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.227 -9.486 -17.758 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.258 -7.485 -17.434 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.027 -6.439 -18.005 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.008 -8.123 -20.108 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.629 -8.434 -19.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.865 -6.631 -20.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -0.820 -5.875 -19.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.559 -5.873 -20.462 1.00 0.00 H new ATOM 302 N ILE A 23 4.550 -6.940 -14.534 1.00 0.00 N ATOM 303 CA ILE A 23 5.189 -6.762 -13.201 1.00 0.00 C ATOM 304 C ILE A 23 5.973 -5.446 -13.203 1.00 0.00 C ATOM 305 O ILE A 23 6.930 -5.280 -13.933 1.00 0.00 O ATOM 306 CB ILE A 23 6.127 -7.954 -12.915 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.457 -8.898 -11.905 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.470 -7.475 -12.346 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.354 -8.218 -10.536 1.00 0.00 C ATOM 0 H ILE A 23 5.163 -7.309 -15.261 1.00 0.00 H new ATOM 0 HA ILE A 23 4.430 -6.726 -12.419 1.00 0.00 H new ATOM 0 HB ILE A 23 6.315 -8.477 -13.853 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.463 -9.175 -12.258 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.033 -9.819 -11.819 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.111 -8.335 -12.154 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.955 -6.814 -13.065 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.299 -6.935 -11.415 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.878 -8.896 -9.828 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.352 -7.964 -10.180 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.759 -7.309 -10.625 1.00 0.00 H new ATOM 321 N VAL A 24 5.565 -4.512 -12.388 1.00 0.00 N ATOM 322 CA VAL A 24 6.275 -3.203 -12.324 1.00 0.00 C ATOM 323 C VAL A 24 6.531 -2.865 -10.857 1.00 0.00 C ATOM 324 O VAL A 24 5.915 -1.984 -10.300 1.00 0.00 O ATOM 325 CB VAL A 24 5.410 -2.105 -12.957 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.293 -0.917 -13.352 1.00 0.00 C ATOM 327 CG2 VAL A 24 4.706 -2.651 -14.206 1.00 0.00 C ATOM 0 H VAL A 24 4.766 -4.600 -11.760 1.00 0.00 H new ATOM 0 HA VAL A 24 7.217 -3.266 -12.869 1.00 0.00 H new ATOM 0 HB VAL A 24 4.662 -1.780 -12.233 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.676 -0.139 -13.801 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.788 -0.521 -12.465 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.044 -1.245 -14.071 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.094 -1.867 -14.651 1.00 0.00 H new ATOM 0 HG22 VAL A 24 5.452 -2.982 -14.928 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.072 -3.493 -13.928 1.00 0.00 H new ATOM 337 N ASN A 25 7.430 -3.567 -10.224 1.00 0.00 N ATOM 338 CA ASN A 25 7.716 -3.289 -8.790 1.00 0.00 C ATOM 339 C ASN A 25 8.665 -2.101 -8.687 1.00 0.00 C ATOM 340 O ASN A 25 9.635 -1.999 -9.413 1.00 0.00 O ATOM 341 CB ASN A 25 8.349 -4.524 -8.144 1.00 0.00 C ATOM 342 CG ASN A 25 9.156 -4.116 -6.906 1.00 0.00 C ATOM 343 OD1 ASN A 25 10.334 -4.396 -6.815 1.00 0.00 O ATOM 344 ND2 ASN A 25 8.567 -3.460 -5.943 1.00 0.00 N ATOM 0 H ASN A 25 7.978 -4.321 -10.638 1.00 0.00 H new ATOM 0 HA ASN A 25 6.788 -3.054 -8.269 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.572 -5.235 -7.863 1.00 0.00 H new ATOM 0 HB3 ASN A 25 8.998 -5.027 -8.861 1.00 0.00 H new ATOM 0 HD21 ASN A 25 9.096 -3.184 -5.116 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.578 -3.224 -6.018 1.00 0.00 H new ATOM 351 N SER A 26 8.385 -1.199 -7.791 1.00 0.00 N ATOM 352 CA SER A 26 9.257 -0.008 -7.633 1.00 0.00 C ATOM 353 C SER A 26 9.009 0.612 -6.255 1.00 0.00 C ATOM 354 O SER A 26 7.936 0.485 -5.693 1.00 0.00 O ATOM 355 CB SER A 26 8.928 0.997 -8.743 1.00 0.00 C ATOM 356 OG SER A 26 8.786 2.299 -8.189 1.00 0.00 O ATOM 0 H SER A 26 7.585 -1.237 -7.159 1.00 0.00 H new ATOM 0 HA SER A 26 10.307 -0.289 -7.709 1.00 0.00 H new ATOM 0 HB2 SER A 26 9.719 0.996 -9.493 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.008 0.705 -9.249 1.00 0.00 H new ATOM 0 HG SER A 26 8.912 2.969 -8.893 1.00 0.00 H new ATOM 362 N ASN A 27 9.998 1.275 -5.708 1.00 0.00 N ATOM 363 CA ASN A 27 9.846 1.907 -4.364 1.00 0.00 C ATOM 364 C ASN A 27 9.668 0.821 -3.297 1.00 0.00 C ATOM 365 O ASN A 27 10.596 0.478 -2.591 1.00 0.00 O ATOM 366 CB ASN A 27 8.634 2.851 -4.363 1.00 0.00 C ATOM 367 CG ASN A 27 9.106 4.285 -4.115 1.00 0.00 C ATOM 368 OD1 ASN A 27 9.451 4.640 -3.006 1.00 0.00 O ATOM 369 ND2 ASN A 27 9.135 5.130 -5.108 1.00 0.00 N ATOM 0 H ASN A 27 10.912 1.406 -6.141 1.00 0.00 H new ATOM 0 HA ASN A 27 10.742 2.484 -4.137 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.110 2.789 -5.317 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.926 2.551 -3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.447 6.089 -4.953 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.845 4.832 -6.040 1.00 0.00 H new ATOM 376 N GLY A 28 8.488 0.280 -3.177 1.00 0.00 N ATOM 377 CA GLY A 28 8.250 -0.784 -2.157 1.00 0.00 C ATOM 378 C GLY A 28 6.876 -1.423 -2.376 1.00 0.00 C ATOM 379 O GLY A 28 6.217 -1.828 -1.439 1.00 0.00 O ATOM 0 H GLY A 28 7.675 0.528 -3.741 1.00 0.00 H new ATOM 0 HA2 GLY A 28 9.028 -1.544 -2.224 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.306 -0.358 -1.155 1.00 0.00 H new ATOM 383 N GLU A 29 6.442 -1.519 -3.608 1.00 0.00 N ATOM 384 CA GLU A 29 5.110 -2.134 -3.892 1.00 0.00 C ATOM 385 C GLU A 29 5.105 -2.714 -5.310 1.00 0.00 C ATOM 386 O GLU A 29 6.029 -2.510 -6.075 1.00 0.00 O ATOM 387 CB GLU A 29 4.019 -1.065 -3.773 1.00 0.00 C ATOM 388 CG GLU A 29 3.235 -1.268 -2.476 1.00 0.00 C ATOM 389 CD GLU A 29 2.681 0.078 -2.000 1.00 0.00 C ATOM 390 OE1 GLU A 29 3.475 0.907 -1.588 1.00 0.00 O ATOM 391 OE2 GLU A 29 1.477 0.257 -2.058 1.00 0.00 O ATOM 0 H GLU A 29 6.954 -1.198 -4.430 1.00 0.00 H new ATOM 0 HA GLU A 29 4.918 -2.931 -3.174 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.467 -0.072 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.346 -1.122 -4.628 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.419 -1.973 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.881 -1.699 -1.711 1.00 0.00 H new ATOM 398 N LEU A 30 4.072 -3.436 -5.663 1.00 0.00 N ATOM 399 CA LEU A 30 3.994 -4.037 -7.026 1.00 0.00 C ATOM 400 C LEU A 30 2.797 -3.451 -7.773 1.00 0.00 C ATOM 401 O LEU A 30 1.696 -3.412 -7.259 1.00 0.00 O ATOM 402 CB LEU A 30 3.805 -5.551 -6.902 1.00 0.00 C ATOM 403 CG LEU A 30 5.153 -6.267 -7.020 1.00 0.00 C ATOM 404 CD1 LEU A 30 6.081 -5.818 -5.887 1.00 0.00 C ATOM 405 CD2 LEU A 30 4.936 -7.779 -6.926 1.00 0.00 C ATOM 0 H LEU A 30 3.274 -3.635 -5.060 1.00 0.00 H new ATOM 0 HA LEU A 30 4.913 -3.819 -7.570 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.342 -5.789 -5.944 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.128 -5.905 -7.680 1.00 0.00 H new ATOM 0 HG LEU A 30 5.608 -6.019 -7.979 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.039 -6.331 -5.976 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.239 -4.741 -5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.627 -6.062 -4.927 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.895 -8.290 -7.010 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.478 -8.022 -5.967 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.280 -8.103 -7.734 1.00 0.00 H new ATOM 417 N TYR A 31 3.000 -3.001 -8.984 1.00 0.00 N ATOM 418 CA TYR A 31 1.865 -2.426 -9.762 1.00 0.00 C ATOM 419 C TYR A 31 1.904 -2.971 -11.190 1.00 0.00 C ATOM 420 O TYR A 31 2.949 -3.289 -11.721 1.00 0.00 O ATOM 421 CB TYR A 31 1.961 -0.886 -9.828 1.00 0.00 C ATOM 422 CG TYR A 31 2.685 -0.310 -8.623 1.00 0.00 C ATOM 423 CD1 TYR A 31 4.013 -0.668 -8.359 1.00 0.00 C ATOM 424 CD2 TYR A 31 2.035 0.607 -7.788 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.690 -0.115 -7.271 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.710 1.159 -6.692 1.00 0.00 C ATOM 427 CZ TYR A 31 4.039 0.799 -6.435 1.00 0.00 C ATOM 428 OH TYR A 31 4.710 1.352 -5.365 1.00 0.00 O ATOM 0 H TYR A 31 3.899 -3.007 -9.465 1.00 0.00 H new ATOM 0 HA TYR A 31 0.936 -2.705 -9.264 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.483 -0.594 -10.739 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.958 -0.462 -9.886 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.516 -1.376 -9.001 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.012 0.889 -7.989 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.715 -0.392 -7.075 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.206 1.862 -6.045 1.00 0.00 H new ATOM 0 HH TYR A 31 5.658 1.108 -5.412 1.00 0.00 H new ATOM 438 N HIS A 32 0.764 -3.049 -11.820 1.00 0.00 N ATOM 439 CA HIS A 32 0.702 -3.532 -13.226 1.00 0.00 C ATOM 440 C HIS A 32 1.038 -2.362 -14.130 1.00 0.00 C ATOM 441 O HIS A 32 1.257 -1.257 -13.672 1.00 0.00 O ATOM 442 CB HIS A 32 -0.724 -3.978 -13.565 1.00 0.00 C ATOM 443 CG HIS A 32 -0.875 -5.459 -13.405 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.648 -5.998 -12.400 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.396 -6.521 -14.128 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.618 -7.334 -12.537 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.870 -7.707 -13.577 1.00 0.00 N ATOM 0 H HIS A 32 -0.137 -2.795 -11.414 1.00 0.00 H new ATOM 0 HA HIS A 32 1.393 -4.365 -13.358 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.433 -3.464 -12.916 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -0.964 -3.693 -14.589 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.249 -6.448 -14.991 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.136 -8.022 -11.885 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.685 -8.657 -13.899 1.00 0.00 H new ATOM 455 N GLU A 33 1.037 -2.573 -15.409 1.00 0.00 N ATOM 456 CA GLU A 33 1.311 -1.445 -16.326 1.00 0.00 C ATOM 457 C GLU A 33 0.048 -0.583 -16.394 1.00 0.00 C ATOM 458 O GLU A 33 0.033 0.478 -16.987 1.00 0.00 O ATOM 459 CB GLU A 33 1.675 -1.975 -17.722 1.00 0.00 C ATOM 460 CG GLU A 33 0.928 -3.290 -17.991 1.00 0.00 C ATOM 461 CD GLU A 33 1.077 -3.683 -19.463 1.00 0.00 C ATOM 462 OE1 GLU A 33 0.420 -3.075 -20.291 1.00 0.00 O ATOM 463 OE2 GLU A 33 1.841 -4.594 -19.737 1.00 0.00 O ATOM 0 H GLU A 33 0.859 -3.472 -15.857 1.00 0.00 H new ATOM 0 HA GLU A 33 2.152 -0.853 -15.964 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.415 -1.237 -18.480 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.751 -2.137 -17.790 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.324 -4.080 -17.353 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.127 -3.177 -17.741 1.00 0.00 H new ATOM 470 N GLN A 34 -1.011 -1.041 -15.770 1.00 0.00 N ATOM 471 CA GLN A 34 -2.288 -0.272 -15.765 1.00 0.00 C ATOM 472 C GLN A 34 -2.983 -0.459 -14.408 1.00 0.00 C ATOM 473 O GLN A 34 -4.144 -0.812 -14.337 1.00 0.00 O ATOM 474 CB GLN A 34 -3.201 -0.784 -16.888 1.00 0.00 C ATOM 475 CG GLN A 34 -2.764 -0.185 -18.229 1.00 0.00 C ATOM 476 CD GLN A 34 -1.832 -1.159 -18.955 1.00 0.00 C ATOM 477 OE1 GLN A 34 -0.747 -0.792 -19.355 1.00 0.00 O ATOM 478 NE2 GLN A 34 -2.212 -2.392 -19.144 1.00 0.00 N ATOM 0 H GLN A 34 -1.042 -1.924 -15.260 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.080 0.786 -15.927 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.159 -1.872 -16.935 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.236 -0.514 -16.679 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.638 0.024 -18.846 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.255 0.765 -18.065 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -3.124 -2.702 -18.808 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.597 -3.047 -19.628 1.00 0.00 H new ATOM 487 N CYS A 35 -2.276 -0.217 -13.332 1.00 0.00 N ATOM 488 CA CYS A 35 -2.888 -0.372 -11.976 1.00 0.00 C ATOM 489 C CYS A 35 -2.412 0.767 -11.071 1.00 0.00 C ATOM 490 O CYS A 35 -2.948 0.980 -10.003 1.00 0.00 O ATOM 491 CB CYS A 35 -2.463 -1.708 -11.360 1.00 0.00 C ATOM 492 SG CYS A 35 -3.481 -3.057 -12.015 1.00 0.00 S ATOM 0 H CYS A 35 -1.301 0.081 -13.334 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.974 -0.345 -12.071 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.412 -1.898 -11.578 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.561 -1.663 -10.275 1.00 0.00 H new ATOM 0 HG CYS A 35 -2.812 -4.170 -11.964 1.00 0.00 H new ATOM 497 N PHE A 36 -1.408 1.496 -11.489 1.00 0.00 N ATOM 498 CA PHE A 36 -0.890 2.624 -10.655 1.00 0.00 C ATOM 499 C PHE A 36 -2.068 3.441 -10.102 1.00 0.00 C ATOM 500 O PHE A 36 -2.758 4.115 -10.839 1.00 0.00 O ATOM 501 CB PHE A 36 -0.011 3.526 -11.525 1.00 0.00 C ATOM 502 CG PHE A 36 1.371 2.927 -11.671 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.546 1.678 -12.285 1.00 0.00 C ATOM 504 CD2 PHE A 36 2.482 3.628 -11.194 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.830 1.137 -12.418 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.766 3.086 -11.326 1.00 0.00 C ATOM 507 CZ PHE A 36 3.940 1.841 -11.937 1.00 0.00 C ATOM 0 H PHE A 36 -0.923 1.358 -12.376 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.306 2.227 -9.825 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.466 3.651 -12.507 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.060 4.517 -11.078 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.690 1.134 -12.655 1.00 0.00 H new ATOM 0 HD2 PHE A 36 2.350 4.590 -10.722 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.964 0.176 -12.892 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.622 3.630 -10.956 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.930 1.422 -12.038 1.00 0.00 H new ATOM 517 N VAL A 37 -2.306 3.377 -8.811 1.00 0.00 N ATOM 518 CA VAL A 37 -3.449 4.143 -8.214 1.00 0.00 C ATOM 519 C VAL A 37 -2.964 5.049 -7.079 1.00 0.00 C ATOM 520 O VAL A 37 -1.866 4.916 -6.577 1.00 0.00 O ATOM 521 CB VAL A 37 -4.497 3.178 -7.646 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.536 2.848 -8.720 1.00 0.00 C ATOM 523 CG2 VAL A 37 -3.821 1.886 -7.184 1.00 0.00 C ATOM 0 H VAL A 37 -1.759 2.829 -8.147 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.888 4.751 -9.005 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.989 3.653 -6.797 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -6.278 2.162 -8.310 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -6.029 3.765 -9.043 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.042 2.382 -9.573 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.572 1.206 -6.782 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -3.320 1.415 -8.030 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -3.088 2.115 -6.411 1.00 0.00 H new ATOM 533 N CYS A 38 -3.805 5.963 -6.670 1.00 0.00 N ATOM 534 CA CYS A 38 -3.449 6.896 -5.560 1.00 0.00 C ATOM 535 C CYS A 38 -3.944 6.306 -4.235 1.00 0.00 C ATOM 536 O CYS A 38 -5.112 6.020 -4.073 1.00 0.00 O ATOM 537 CB CYS A 38 -4.133 8.243 -5.813 1.00 0.00 C ATOM 538 SG CYS A 38 -3.570 9.473 -4.609 1.00 0.00 S ATOM 0 H CYS A 38 -4.735 6.104 -7.063 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.369 7.036 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.912 8.586 -6.824 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.215 8.127 -5.745 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.094 10.629 -4.892 1.00 0.00 H new ATOM 543 N ALA A 39 -3.065 6.112 -3.291 1.00 0.00 N ATOM 544 CA ALA A 39 -3.481 5.530 -1.976 1.00 0.00 C ATOM 545 C ALA A 39 -4.614 6.359 -1.358 1.00 0.00 C ATOM 546 O ALA A 39 -5.236 5.948 -0.398 1.00 0.00 O ATOM 547 CB ALA A 39 -2.285 5.521 -1.019 1.00 0.00 C ATOM 0 H ALA A 39 -2.072 6.331 -3.371 1.00 0.00 H new ATOM 0 HA ALA A 39 -3.834 4.512 -2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.588 5.097 -0.062 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -1.483 4.918 -1.445 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.932 6.541 -0.869 1.00 0.00 H new ATOM 553 N GLN A 40 -4.883 7.525 -1.893 1.00 0.00 N ATOM 554 CA GLN A 40 -5.967 8.379 -1.324 1.00 0.00 C ATOM 555 C GLN A 40 -7.176 8.393 -2.268 1.00 0.00 C ATOM 556 O GLN A 40 -8.215 7.844 -1.959 1.00 0.00 O ATOM 557 CB GLN A 40 -5.439 9.804 -1.135 1.00 0.00 C ATOM 558 CG GLN A 40 -4.089 9.757 -0.408 1.00 0.00 C ATOM 559 CD GLN A 40 -4.076 10.775 0.733 1.00 0.00 C ATOM 560 OE1 GLN A 40 -4.966 10.794 1.560 1.00 0.00 O ATOM 561 NE2 GLN A 40 -3.092 11.627 0.816 1.00 0.00 N ATOM 0 H GLN A 40 -4.398 7.920 -2.699 1.00 0.00 H new ATOM 0 HA GLN A 40 -6.279 7.974 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -5.326 10.293 -2.103 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -6.153 10.395 -0.561 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.912 8.756 -0.015 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.282 9.972 -1.108 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.344 11.612 0.122 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.070 12.308 1.575 1.00 0.00 H new ATOM 570 N CYS A 41 -7.054 9.021 -3.410 1.00 0.00 N ATOM 571 CA CYS A 41 -8.206 9.072 -4.364 1.00 0.00 C ATOM 572 C CYS A 41 -8.329 7.735 -5.102 1.00 0.00 C ATOM 573 O CYS A 41 -9.305 7.481 -5.782 1.00 0.00 O ATOM 574 CB CYS A 41 -7.985 10.200 -5.377 1.00 0.00 C ATOM 575 SG CYS A 41 -6.683 9.731 -6.544 1.00 0.00 S ATOM 0 H CYS A 41 -6.210 9.500 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 41 -9.124 9.260 -3.807 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.911 10.405 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.708 11.118 -4.858 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.775 10.661 -6.578 1.00 0.00 H new ATOM 580 N PHE A 42 -7.345 6.881 -4.970 1.00 0.00 N ATOM 581 CA PHE A 42 -7.385 5.552 -5.657 1.00 0.00 C ATOM 582 C PHE A 42 -7.544 5.740 -7.165 1.00 0.00 C ATOM 583 O PHE A 42 -7.857 4.809 -7.883 1.00 0.00 O ATOM 584 CB PHE A 42 -8.548 4.718 -5.112 1.00 0.00 C ATOM 585 CG PHE A 42 -8.412 4.586 -3.612 1.00 0.00 C ATOM 586 CD1 PHE A 42 -7.325 3.892 -3.067 1.00 0.00 C ATOM 587 CD2 PHE A 42 -9.369 5.163 -2.768 1.00 0.00 C ATOM 588 CE1 PHE A 42 -7.197 3.772 -1.678 1.00 0.00 C ATOM 589 CE2 PHE A 42 -9.240 5.043 -1.379 1.00 0.00 C ATOM 590 CZ PHE A 42 -8.154 4.349 -0.834 1.00 0.00 C ATOM 0 H PHE A 42 -6.508 7.049 -4.411 1.00 0.00 H new ATOM 0 HA PHE A 42 -6.448 5.030 -5.464 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -9.498 5.191 -5.362 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.551 3.732 -5.576 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -6.585 3.449 -3.718 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -10.206 5.700 -3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -6.360 3.234 -1.257 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -9.979 5.486 -0.728 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.054 4.258 0.238 1.00 0.00 H new ATOM 600 N GLN A 43 -7.316 6.929 -7.657 1.00 0.00 N ATOM 601 CA GLN A 43 -7.437 7.162 -9.121 1.00 0.00 C ATOM 602 C GLN A 43 -6.354 6.347 -9.824 1.00 0.00 C ATOM 603 O GLN A 43 -5.186 6.450 -9.498 1.00 0.00 O ATOM 604 CB GLN A 43 -7.248 8.651 -9.428 1.00 0.00 C ATOM 605 CG GLN A 43 -7.646 8.933 -10.880 1.00 0.00 C ATOM 606 CD GLN A 43 -9.172 8.926 -11.004 1.00 0.00 C ATOM 607 OE1 GLN A 43 -9.849 9.979 -10.638 1.00 0.00 O flip ATOM 608 NE2 GLN A 43 -9.753 7.951 -11.435 1.00 0.00 N flip ATOM 0 H GLN A 43 -7.052 7.746 -7.107 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.424 6.858 -9.470 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.855 9.252 -8.751 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.209 8.937 -9.263 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.250 9.898 -11.196 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -7.214 8.180 -11.539 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.224 7.127 -11.721 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -10.770 7.956 -11.511 1.00 0.00 H new ATOM 617 N GLN A 44 -6.731 5.530 -10.772 1.00 0.00 N ATOM 618 CA GLN A 44 -5.723 4.698 -11.486 1.00 0.00 C ATOM 619 C GLN A 44 -5.115 5.500 -12.637 1.00 0.00 C ATOM 620 O GLN A 44 -5.610 6.545 -13.012 1.00 0.00 O ATOM 621 CB GLN A 44 -6.378 3.421 -12.034 1.00 0.00 C ATOM 622 CG GLN A 44 -7.879 3.636 -12.270 1.00 0.00 C ATOM 623 CD GLN A 44 -8.087 4.775 -13.272 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.706 5.858 -12.891 1.00 0.00 O flip ATOM 625 NE2 GLN A 44 -7.683 4.677 -14.413 1.00 0.00 N flip ATOM 0 H GLN A 44 -7.695 5.404 -11.082 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.937 4.417 -10.784 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.896 3.132 -12.968 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.230 2.601 -11.332 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.332 2.719 -12.648 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.375 3.872 -11.328 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.199 3.830 -14.712 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -7.828 5.441 -15.073 1.00 0.00 H new ATOM 634 N PHE A 45 -4.043 5.010 -13.198 1.00 0.00 N ATOM 635 CA PHE A 45 -3.386 5.727 -14.327 1.00 0.00 C ATOM 636 C PHE A 45 -2.647 4.701 -15.203 1.00 0.00 C ATOM 637 O PHE A 45 -1.577 4.245 -14.847 1.00 0.00 O ATOM 638 CB PHE A 45 -2.399 6.763 -13.764 1.00 0.00 C ATOM 639 CG PHE A 45 -2.283 7.933 -14.719 1.00 0.00 C ATOM 640 CD1 PHE A 45 -1.999 7.712 -16.074 1.00 0.00 C ATOM 641 CD2 PHE A 45 -2.456 9.239 -14.244 1.00 0.00 C ATOM 642 CE1 PHE A 45 -1.892 8.798 -16.951 1.00 0.00 C ATOM 643 CE2 PHE A 45 -2.348 10.323 -15.123 1.00 0.00 C ATOM 644 CZ PHE A 45 -2.065 10.102 -16.477 1.00 0.00 C ATOM 0 H PHE A 45 -3.592 4.138 -12.921 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.130 6.245 -14.932 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.739 7.110 -12.788 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.421 6.304 -13.616 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.863 6.705 -16.441 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -2.673 9.410 -13.200 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -1.675 8.628 -17.995 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -2.483 11.330 -14.757 1.00 0.00 H new ATOM 0 HZ PHE A 45 -1.980 10.939 -17.155 1.00 0.00 H new ATOM 654 N PRO A 46 -3.253 4.356 -16.320 1.00 0.00 N ATOM 655 CA PRO A 46 -2.680 3.370 -17.260 1.00 0.00 C ATOM 656 C PRO A 46 -1.314 3.837 -17.774 1.00 0.00 C ATOM 657 O PRO A 46 -1.180 4.925 -18.300 1.00 0.00 O ATOM 658 CB PRO A 46 -3.692 3.287 -18.410 1.00 0.00 C ATOM 659 CG PRO A 46 -4.860 4.250 -18.082 1.00 0.00 C ATOM 660 CD PRO A 46 -4.550 4.922 -16.735 1.00 0.00 C ATOM 0 HA PRO A 46 -2.516 2.402 -16.787 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -3.222 3.564 -19.354 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -4.058 2.267 -18.524 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -4.969 4.999 -18.866 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.802 3.704 -18.029 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.494 6.006 -16.837 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.327 4.711 -16.000 1.00 0.00 H new ATOM 668 N GLU A 47 -0.301 3.014 -17.622 1.00 0.00 N ATOM 669 CA GLU A 47 1.069 3.393 -18.094 1.00 0.00 C ATOM 670 C GLU A 47 1.362 4.834 -17.677 1.00 0.00 C ATOM 671 O GLU A 47 1.983 5.591 -18.399 1.00 0.00 O ATOM 672 CB GLU A 47 1.139 3.273 -19.622 1.00 0.00 C ATOM 673 CG GLU A 47 0.893 1.818 -20.040 1.00 0.00 C ATOM 674 CD GLU A 47 -0.431 1.720 -20.804 1.00 0.00 C ATOM 675 OE1 GLU A 47 -1.465 1.912 -20.187 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.387 1.450 -21.993 1.00 0.00 O ATOM 0 H GLU A 47 -0.366 2.093 -17.189 1.00 0.00 H new ATOM 0 HA GLU A 47 1.808 2.726 -17.649 1.00 0.00 H new ATOM 0 HB2 GLU A 47 0.395 3.924 -20.082 1.00 0.00 H new ATOM 0 HB3 GLU A 47 2.115 3.603 -19.978 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.713 1.465 -20.666 1.00 0.00 H new ATOM 0 HG3 GLU A 47 0.865 1.176 -19.160 1.00 0.00 H new ATOM 683 N GLY A 48 0.900 5.222 -16.518 1.00 0.00 N ATOM 684 CA GLY A 48 1.124 6.618 -16.051 1.00 0.00 C ATOM 685 C GLY A 48 2.426 6.720 -15.258 1.00 0.00 C ATOM 686 O GLY A 48 3.139 7.700 -15.366 1.00 0.00 O ATOM 0 H GLY A 48 0.376 4.629 -15.874 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.160 7.292 -16.907 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.288 6.937 -15.429 1.00 0.00 H new ATOM 690 N LEU A 49 2.736 5.738 -14.444 1.00 0.00 N ATOM 691 CA LEU A 49 3.986 5.818 -13.627 1.00 0.00 C ATOM 692 C LEU A 49 3.989 7.180 -12.930 1.00 0.00 C ATOM 693 O LEU A 49 4.762 8.063 -13.251 1.00 0.00 O ATOM 694 CB LEU A 49 5.216 5.678 -14.536 1.00 0.00 C ATOM 695 CG LEU A 49 6.335 4.950 -13.782 1.00 0.00 C ATOM 696 CD1 LEU A 49 7.501 4.676 -14.737 1.00 0.00 C ATOM 697 CD2 LEU A 49 6.825 5.819 -12.618 1.00 0.00 C ATOM 0 H LEU A 49 2.182 4.892 -14.312 1.00 0.00 H new ATOM 0 HA LEU A 49 4.022 5.015 -12.891 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.953 5.125 -15.438 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.559 6.662 -14.854 1.00 0.00 H new ATOM 0 HG LEU A 49 5.951 4.007 -13.393 1.00 0.00 H new ATOM 0 HD11 LEU A 49 8.297 4.158 -14.201 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.156 4.054 -15.563 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.881 5.620 -15.127 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.620 5.298 -12.085 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.206 6.764 -13.005 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.998 6.014 -11.936 1.00 0.00 H new ATOM 709 N PHE A 50 3.090 7.362 -12.003 1.00 0.00 N ATOM 710 CA PHE A 50 2.979 8.666 -11.303 1.00 0.00 C ATOM 711 C PHE A 50 3.987 8.756 -10.156 1.00 0.00 C ATOM 712 O PHE A 50 5.179 8.617 -10.355 1.00 0.00 O ATOM 713 CB PHE A 50 1.549 8.821 -10.774 1.00 0.00 C ATOM 714 CG PHE A 50 1.089 7.574 -10.019 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.007 6.711 -9.395 1.00 0.00 C ATOM 716 CD2 PHE A 50 -0.283 7.303 -9.926 1.00 0.00 C ATOM 717 CE1 PHE A 50 1.550 5.592 -8.689 1.00 0.00 C ATOM 718 CE2 PHE A 50 -0.733 6.183 -9.221 1.00 0.00 C ATOM 719 CZ PHE A 50 0.183 5.329 -8.602 1.00 0.00 C ATOM 0 H PHE A 50 2.422 6.654 -11.700 1.00 0.00 H new ATOM 0 HA PHE A 50 3.203 9.472 -12.002 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.497 9.687 -10.114 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.872 9.014 -11.606 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.066 6.912 -9.460 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.995 7.962 -10.401 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.257 4.931 -8.211 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.791 5.977 -9.155 1.00 0.00 H new ATOM 0 HZ PHE A 50 -0.167 4.465 -8.056 1.00 0.00 H new ATOM 729 N TYR A 51 3.518 8.993 -8.958 1.00 0.00 N ATOM 730 CA TYR A 51 4.444 9.101 -7.804 1.00 0.00 C ATOM 731 C TYR A 51 4.253 7.906 -6.862 1.00 0.00 C ATOM 732 O TYR A 51 3.819 8.052 -5.734 1.00 0.00 O ATOM 733 CB TYR A 51 4.164 10.409 -7.057 1.00 0.00 C ATOM 734 CG TYR A 51 5.274 11.390 -7.335 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.487 11.277 -6.647 1.00 0.00 C ATOM 736 CD2 TYR A 51 5.094 12.408 -8.279 1.00 0.00 C ATOM 737 CE1 TYR A 51 7.521 12.183 -6.900 1.00 0.00 C ATOM 738 CE2 TYR A 51 6.130 13.315 -8.533 1.00 0.00 C ATOM 739 CZ TYR A 51 7.343 13.202 -7.844 1.00 0.00 C ATOM 740 OH TYR A 51 8.364 14.097 -8.094 1.00 0.00 O ATOM 0 H TYR A 51 2.530 9.116 -8.734 1.00 0.00 H new ATOM 0 HA TYR A 51 5.474 9.099 -8.162 1.00 0.00 H new ATOM 0 HB2 TYR A 51 3.208 10.825 -7.375 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.090 10.221 -5.986 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.624 10.490 -5.920 1.00 0.00 H new ATOM 0 HD2 TYR A 51 4.158 12.494 -8.810 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.457 12.097 -6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 51 5.993 14.102 -9.260 1.00 0.00 H new ATOM 0 HH TYR A 51 8.076 14.739 -8.776 1.00 0.00 H new ATOM 750 N GLU A 52 4.593 6.726 -7.309 1.00 0.00 N ATOM 751 CA GLU A 52 4.452 5.532 -6.429 1.00 0.00 C ATOM 752 C GLU A 52 5.499 5.632 -5.315 1.00 0.00 C ATOM 753 O GLU A 52 6.604 6.087 -5.538 1.00 0.00 O ATOM 754 CB GLU A 52 4.668 4.254 -7.251 1.00 0.00 C ATOM 755 CG GLU A 52 6.148 4.108 -7.622 1.00 0.00 C ATOM 756 CD GLU A 52 6.278 3.275 -8.901 1.00 0.00 C ATOM 757 OE1 GLU A 52 5.769 2.166 -8.920 1.00 0.00 O ATOM 758 OE2 GLU A 52 6.888 3.760 -9.841 1.00 0.00 O ATOM 0 H GLU A 52 4.961 6.539 -8.242 1.00 0.00 H new ATOM 0 HA GLU A 52 3.453 5.495 -5.995 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.341 3.385 -6.679 1.00 0.00 H new ATOM 0 HB3 GLU A 52 4.060 4.287 -8.155 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.595 5.091 -7.769 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.692 3.629 -6.808 1.00 0.00 H new ATOM 765 N PHE A 53 5.162 5.234 -4.116 1.00 0.00 N ATOM 766 CA PHE A 53 6.148 5.335 -2.998 1.00 0.00 C ATOM 767 C PHE A 53 6.273 3.988 -2.283 1.00 0.00 C ATOM 768 O PHE A 53 5.470 3.096 -2.467 1.00 0.00 O ATOM 769 CB PHE A 53 5.677 6.402 -2.003 1.00 0.00 C ATOM 770 CG PHE A 53 6.687 7.528 -1.951 1.00 0.00 C ATOM 771 CD1 PHE A 53 6.750 8.466 -2.991 1.00 0.00 C ATOM 772 CD2 PHE A 53 7.560 7.632 -0.861 1.00 0.00 C ATOM 773 CE1 PHE A 53 7.686 9.506 -2.938 1.00 0.00 C ATOM 774 CE2 PHE A 53 8.495 8.672 -0.810 1.00 0.00 C ATOM 775 CZ PHE A 53 8.558 9.609 -1.848 1.00 0.00 C ATOM 0 H PHE A 53 4.253 4.846 -3.863 1.00 0.00 H new ATOM 0 HA PHE A 53 7.121 5.612 -3.403 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.702 6.788 -2.302 1.00 0.00 H new ATOM 0 HB3 PHE A 53 5.556 5.962 -1.013 1.00 0.00 H new ATOM 0 HD1 PHE A 53 6.077 8.387 -3.832 1.00 0.00 H new ATOM 0 HD2 PHE A 53 7.512 6.910 -0.060 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.735 10.229 -3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 53 9.168 8.752 0.031 1.00 0.00 H new ATOM 0 HZ PHE A 53 9.280 10.412 -1.808 1.00 0.00 H new ATOM 785 N GLU A 54 7.281 3.840 -1.466 1.00 0.00 N ATOM 786 CA GLU A 54 7.470 2.556 -0.731 1.00 0.00 C ATOM 787 C GLU A 54 6.404 2.441 0.362 1.00 0.00 C ATOM 788 O GLU A 54 6.317 3.270 1.249 1.00 0.00 O ATOM 789 CB GLU A 54 8.868 2.522 -0.099 1.00 0.00 C ATOM 790 CG GLU A 54 9.173 3.865 0.577 1.00 0.00 C ATOM 791 CD GLU A 54 9.558 3.630 2.040 1.00 0.00 C ATOM 792 OE1 GLU A 54 8.679 3.290 2.816 1.00 0.00 O ATOM 793 OE2 GLU A 54 10.723 3.794 2.361 1.00 0.00 O ATOM 0 H GLU A 54 7.983 4.555 -1.275 1.00 0.00 H new ATOM 0 HA GLU A 54 7.374 1.720 -1.424 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.925 1.716 0.633 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.616 2.312 -0.863 1.00 0.00 H new ATOM 0 HG2 GLU A 54 9.985 4.370 0.054 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.302 4.518 0.520 1.00 0.00 H new ATOM 800 N GLY A 55 5.584 1.425 0.297 1.00 0.00 N ATOM 801 CA GLY A 55 4.513 1.256 1.322 1.00 0.00 C ATOM 802 C GLY A 55 3.378 2.246 1.047 1.00 0.00 C ATOM 803 O GLY A 55 2.342 2.206 1.682 1.00 0.00 O ATOM 0 H GLY A 55 5.610 0.704 -0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 55 4.132 0.235 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.920 1.422 2.319 1.00 0.00 H new ATOM 807 N ARG A 56 3.567 3.132 0.100 1.00 0.00 N ATOM 808 CA ARG A 56 2.505 4.129 -0.228 1.00 0.00 C ATOM 809 C ARG A 56 2.365 4.246 -1.750 1.00 0.00 C ATOM 810 O ARG A 56 3.001 3.533 -2.500 1.00 0.00 O ATOM 811 CB ARG A 56 2.887 5.494 0.354 1.00 0.00 C ATOM 812 CG ARG A 56 2.751 5.467 1.881 1.00 0.00 C ATOM 813 CD ARG A 56 3.826 6.358 2.508 1.00 0.00 C ATOM 814 NE ARG A 56 5.152 5.681 2.405 1.00 0.00 N ATOM 815 CZ ARG A 56 6.255 6.354 2.604 1.00 0.00 C ATOM 816 NH1 ARG A 56 6.208 7.625 2.895 1.00 0.00 N ATOM 817 NH2 ARG A 56 7.407 5.752 2.514 1.00 0.00 N ATOM 0 H ARG A 56 4.415 3.206 -0.461 1.00 0.00 H new ATOM 0 HA ARG A 56 1.558 3.803 0.201 1.00 0.00 H new ATOM 0 HB2 ARG A 56 3.911 5.744 0.076 1.00 0.00 H new ATOM 0 HB3 ARG A 56 2.245 6.270 -0.063 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.760 5.814 2.174 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.852 4.445 2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 56 3.857 7.322 2.000 1.00 0.00 H new ATOM 0 HD3 ARG A 56 3.586 6.556 3.553 1.00 0.00 H new ATOM 0 HE ARG A 56 5.198 4.688 2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 56 5.308 8.098 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 56 7.072 8.145 3.049 1.00 0.00 H new ATOM 0 HH21 ARG A 56 7.447 4.758 2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 56 8.269 6.275 2.669 1.00 0.00 H new ATOM 831 N LYS A 57 1.532 5.140 -2.209 1.00 0.00 N ATOM 832 CA LYS A 57 1.339 5.310 -3.680 1.00 0.00 C ATOM 833 C LYS A 57 0.519 6.576 -3.930 1.00 0.00 C ATOM 834 O LYS A 57 -0.521 6.774 -3.335 1.00 0.00 O ATOM 835 CB LYS A 57 0.593 4.093 -4.243 1.00 0.00 C ATOM 836 CG LYS A 57 -0.628 3.788 -3.368 1.00 0.00 C ATOM 837 CD LYS A 57 -1.042 2.325 -3.544 1.00 0.00 C ATOM 838 CE LYS A 57 -2.171 2.224 -4.574 1.00 0.00 C ATOM 839 NZ LYS A 57 -3.350 1.555 -3.955 1.00 0.00 N ATOM 0 H LYS A 57 0.973 5.764 -1.626 1.00 0.00 H new ATOM 0 HA LYS A 57 2.307 5.396 -4.173 1.00 0.00 H new ATOM 0 HB2 LYS A 57 0.279 4.289 -5.268 1.00 0.00 H new ATOM 0 HB3 LYS A 57 1.257 3.229 -4.273 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.395 3.986 -2.322 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.455 4.444 -3.640 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -0.187 1.732 -3.869 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.370 1.913 -2.590 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -2.447 3.218 -4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -1.835 1.660 -5.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -4.199 1.751 -4.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -3.187 0.528 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.488 1.918 -2.990 1.00 0.00 H new ATOM 853 N TYR A 58 0.981 7.443 -4.793 1.00 0.00 N ATOM 854 CA TYR A 58 0.219 8.699 -5.057 1.00 0.00 C ATOM 855 C TYR A 58 0.298 9.069 -6.531 1.00 0.00 C ATOM 856 O TYR A 58 1.333 8.956 -7.159 1.00 0.00 O ATOM 857 CB TYR A 58 0.823 9.844 -4.239 1.00 0.00 C ATOM 858 CG TYR A 58 0.811 9.486 -2.774 1.00 0.00 C ATOM 859 CD1 TYR A 58 -0.389 9.514 -2.049 1.00 0.00 C ATOM 860 CD2 TYR A 58 2.005 9.124 -2.139 1.00 0.00 C ATOM 861 CE1 TYR A 58 -0.392 9.179 -0.691 1.00 0.00 C ATOM 862 CE2 TYR A 58 2.001 8.790 -0.781 1.00 0.00 C ATOM 863 CZ TYR A 58 0.803 8.817 -0.057 1.00 0.00 C ATOM 864 OH TYR A 58 0.801 8.486 1.283 1.00 0.00 O ATOM 0 H TYR A 58 1.846 7.337 -5.323 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.822 8.537 -4.777 1.00 0.00 H new ATOM 0 HB2 TYR A 58 1.844 10.038 -4.567 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.255 10.760 -4.404 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.310 9.794 -2.539 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.929 9.103 -2.698 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -1.316 9.200 -0.132 1.00 0.00 H new ATOM 0 HE2 TYR A 58 2.922 8.511 -0.291 1.00 0.00 H new ATOM 0 HH TYR A 58 1.712 8.259 1.565 1.00 0.00 H new ATOM 874 N CYS A 59 -0.786 9.543 -7.079 1.00 0.00 N ATOM 875 CA CYS A 59 -0.776 9.960 -8.502 1.00 0.00 C ATOM 876 C CYS A 59 -0.406 11.438 -8.559 1.00 0.00 C ATOM 877 O CYS A 59 -0.199 12.069 -7.540 1.00 0.00 O ATOM 878 CB CYS A 59 -2.156 9.738 -9.126 1.00 0.00 C ATOM 879 SG CYS A 59 -3.408 10.608 -8.152 1.00 0.00 S ATOM 0 H CYS A 59 -1.678 9.658 -6.599 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.052 9.369 -9.062 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.164 10.100 -10.154 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.383 8.673 -9.161 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.579 10.420 -8.684 1.00 0.00 H new ATOM 884 N GLU A 60 -0.316 11.999 -9.732 1.00 0.00 N ATOM 885 CA GLU A 60 0.046 13.439 -9.829 1.00 0.00 C ATOM 886 C GLU A 60 -0.962 14.271 -9.030 1.00 0.00 C ATOM 887 O GLU A 60 -0.726 15.423 -8.737 1.00 0.00 O ATOM 888 CB GLU A 60 0.032 13.880 -11.296 1.00 0.00 C ATOM 889 CG GLU A 60 1.030 15.026 -11.495 1.00 0.00 C ATOM 890 CD GLU A 60 2.457 14.506 -11.288 1.00 0.00 C ATOM 891 OE1 GLU A 60 2.927 13.766 -12.138 1.00 0.00 O ATOM 892 OE2 GLU A 60 3.054 14.854 -10.283 1.00 0.00 O ATOM 0 H GLU A 60 -0.476 11.526 -10.622 1.00 0.00 H new ATOM 0 HA GLU A 60 1.046 13.589 -9.422 1.00 0.00 H new ATOM 0 HB2 GLU A 60 0.292 13.041 -11.941 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -0.970 14.202 -11.580 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.926 15.443 -12.497 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.820 15.831 -10.791 1.00 0.00 H new ATOM 899 N HIS A 61 -2.082 13.695 -8.674 1.00 0.00 N ATOM 900 CA HIS A 61 -3.098 14.464 -7.894 1.00 0.00 C ATOM 901 C HIS A 61 -2.612 14.653 -6.454 1.00 0.00 C ATOM 902 O HIS A 61 -2.345 15.755 -6.023 1.00 0.00 O ATOM 903 CB HIS A 61 -4.444 13.709 -7.903 1.00 0.00 C ATOM 904 CG HIS A 61 -5.069 13.737 -6.528 1.00 0.00 C ATOM 905 ND1 HIS A 61 -5.183 12.601 -5.730 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.594 14.767 -5.786 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.752 12.980 -4.571 1.00 0.00 C ATOM 908 NE2 HIS A 61 -6.023 14.287 -4.553 1.00 0.00 N ATOM 0 H HIS A 61 -2.336 12.731 -8.888 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.237 15.443 -8.352 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.120 14.165 -8.627 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.288 12.677 -8.218 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.663 15.795 -6.111 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.964 12.307 -3.753 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.453 14.820 -3.797 1.00 0.00 H new ATOM 916 N ASP A 62 -2.514 13.593 -5.704 1.00 0.00 N ATOM 917 CA ASP A 62 -2.065 13.722 -4.291 1.00 0.00 C ATOM 918 C ASP A 62 -0.710 14.418 -4.245 1.00 0.00 C ATOM 919 O ASP A 62 -0.469 15.270 -3.414 1.00 0.00 O ATOM 920 CB ASP A 62 -1.940 12.336 -3.664 1.00 0.00 C ATOM 921 CG ASP A 62 -2.551 12.356 -2.265 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.765 12.285 -2.167 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.793 12.447 -1.315 1.00 0.00 O ATOM 0 H ASP A 62 -2.725 12.643 -6.008 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.796 14.310 -3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -2.448 11.597 -4.284 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.892 12.042 -3.611 1.00 0.00 H new ATOM 928 N PHE A 63 0.176 14.055 -5.130 1.00 0.00 N ATOM 929 CA PHE A 63 1.522 14.682 -5.132 1.00 0.00 C ATOM 930 C PHE A 63 1.426 16.165 -5.511 1.00 0.00 C ATOM 931 O PHE A 63 2.059 17.002 -4.893 1.00 0.00 O ATOM 932 CB PHE A 63 2.430 13.939 -6.113 1.00 0.00 C ATOM 933 CG PHE A 63 3.786 13.748 -5.473 1.00 0.00 C ATOM 934 CD1 PHE A 63 3.997 12.681 -4.590 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.827 14.643 -5.752 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.248 12.508 -3.987 1.00 0.00 C ATOM 937 CE2 PHE A 63 6.078 14.470 -5.147 1.00 0.00 C ATOM 938 CZ PHE A 63 6.288 13.403 -4.266 1.00 0.00 C ATOM 0 H PHE A 63 0.024 13.350 -5.852 1.00 0.00 H new ATOM 0 HA PHE A 63 1.946 14.616 -4.130 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.996 12.973 -6.372 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.526 14.504 -7.040 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.194 11.992 -4.375 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.665 15.465 -6.433 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.411 11.685 -3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.881 15.160 -5.360 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.254 13.270 -3.801 1.00 0.00 H new ATOM 948 N GLN A 64 0.639 16.519 -6.502 1.00 0.00 N ATOM 949 CA GLN A 64 0.540 17.966 -6.855 1.00 0.00 C ATOM 950 C GLN A 64 -0.274 18.673 -5.774 1.00 0.00 C ATOM 951 O GLN A 64 -0.260 19.881 -5.660 1.00 0.00 O ATOM 952 CB GLN A 64 -0.113 18.153 -8.234 1.00 0.00 C ATOM 953 CG GLN A 64 -1.640 18.058 -8.125 1.00 0.00 C ATOM 954 CD GLN A 64 -2.229 19.451 -7.889 1.00 0.00 C ATOM 955 OE1 GLN A 64 -2.051 20.345 -8.694 1.00 0.00 O ATOM 956 NE2 GLN A 64 -2.929 19.677 -6.812 1.00 0.00 N ATOM 0 H GLN A 64 0.075 15.884 -7.067 1.00 0.00 H new ATOM 0 HA GLN A 64 1.540 18.397 -6.908 1.00 0.00 H new ATOM 0 HB2 GLN A 64 0.168 19.122 -8.647 1.00 0.00 H new ATOM 0 HB3 GLN A 64 0.256 17.393 -8.923 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.053 17.628 -9.037 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.915 17.393 -7.306 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.080 18.929 -6.135 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -3.326 20.602 -6.646 1.00 0.00 H new ATOM 965 N MET A 65 -0.958 17.916 -4.958 1.00 0.00 N ATOM 966 CA MET A 65 -1.751 18.523 -3.854 1.00 0.00 C ATOM 967 C MET A 65 -0.760 19.046 -2.819 1.00 0.00 C ATOM 968 O MET A 65 -0.940 20.099 -2.241 1.00 0.00 O ATOM 969 CB MET A 65 -2.658 17.462 -3.221 1.00 0.00 C ATOM 970 CG MET A 65 -3.854 18.140 -2.546 1.00 0.00 C ATOM 971 SD MET A 65 -3.357 18.763 -0.920 1.00 0.00 S ATOM 972 CE MET A 65 -3.897 20.475 -1.153 1.00 0.00 C ATOM 0 H MET A 65 -1.001 16.898 -5.011 1.00 0.00 H new ATOM 0 HA MET A 65 -2.381 19.331 -4.227 1.00 0.00 H new ATOM 0 HB2 MET A 65 -3.006 16.765 -3.984 1.00 0.00 H new ATOM 0 HB3 MET A 65 -2.097 16.880 -2.490 1.00 0.00 H new ATOM 0 HG2 MET A 65 -4.218 18.960 -3.165 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.675 17.431 -2.440 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.682 21.050 -0.253 1.00 0.00 H new ATOM 0 HE2 MET A 65 -3.366 20.912 -1.999 1.00 0.00 H new ATOM 0 HE3 MET A 65 -4.969 20.495 -1.348 1.00 0.00 H new ATOM 982 N LEU A 66 0.307 18.318 -2.612 1.00 0.00 N ATOM 983 CA LEU A 66 1.349 18.767 -1.647 1.00 0.00 C ATOM 984 C LEU A 66 2.129 19.894 -2.317 1.00 0.00 C ATOM 985 O LEU A 66 2.744 20.719 -1.668 1.00 0.00 O ATOM 986 CB LEU A 66 2.309 17.613 -1.331 1.00 0.00 C ATOM 987 CG LEU A 66 1.545 16.287 -1.276 1.00 0.00 C ATOM 988 CD1 LEU A 66 2.499 15.162 -0.872 1.00 0.00 C ATOM 989 CD2 LEU A 66 0.406 16.383 -0.253 1.00 0.00 C ATOM 0 H LEU A 66 0.500 17.429 -3.073 1.00 0.00 H new ATOM 0 HA LEU A 66 0.887 19.099 -0.717 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.088 17.560 -2.091 1.00 0.00 H new ATOM 0 HB3 LEU A 66 2.806 17.794 -0.378 1.00 0.00 H new ATOM 0 HG LEU A 66 1.127 16.075 -2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 66 1.954 14.219 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.303 15.086 -1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 66 2.921 15.378 0.110 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.133 15.436 -0.219 1.00 0.00 H new ATOM 0 HD22 LEU A 66 0.819 16.601 0.732 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.278 17.180 -0.544 1.00 0.00 H new ATOM 1001 N PHE A 67 2.097 19.919 -3.626 1.00 0.00 N ATOM 1002 CA PHE A 67 2.818 20.967 -4.399 1.00 0.00 C ATOM 1003 C PHE A 67 4.298 20.975 -3.999 1.00 0.00 C ATOM 1004 O PHE A 67 4.844 21.991 -3.612 1.00 0.00 O ATOM 1005 CB PHE A 67 2.190 22.338 -4.118 1.00 0.00 C ATOM 1006 CG PHE A 67 0.875 22.453 -4.855 1.00 0.00 C ATOM 1007 CD1 PHE A 67 0.861 22.569 -6.252 1.00 0.00 C ATOM 1008 CD2 PHE A 67 -0.331 22.444 -4.143 1.00 0.00 C ATOM 1009 CE1 PHE A 67 -0.356 22.675 -6.934 1.00 0.00 C ATOM 1010 CE2 PHE A 67 -1.549 22.549 -4.826 1.00 0.00 C ATOM 1011 CZ PHE A 67 -1.562 22.665 -6.220 1.00 0.00 C ATOM 0 H PHE A 67 1.591 19.243 -4.198 1.00 0.00 H new ATOM 0 HA PHE A 67 2.739 20.751 -5.465 1.00 0.00 H new ATOM 0 HB2 PHE A 67 2.031 22.464 -3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.867 23.131 -4.435 1.00 0.00 H new ATOM 0 HD1 PHE A 67 1.790 22.577 -6.802 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.322 22.356 -3.067 1.00 0.00 H new ATOM 0 HE1 PHE A 67 -0.366 22.764 -8.010 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -2.479 22.540 -4.276 1.00 0.00 H new ATOM 0 HZ PHE A 67 -2.502 22.747 -6.746 1.00 0.00 H new