USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 388 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 8 ASN : amide:sc= 0.1 K(o=0.38,f=-1.8!) USER MOD Set 1.2: A 27 SER OG : rot 120:sc= 0.281 USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= -0.975 USER MOD Set 2.2: A 26 ASN : amide:sc= -0.419 K(o=-7.5,f=-4.4) USER MOD Set 2.3: A 33 GLN : amide:sc= -6.1! C(o=-7.5!,f=-3.9!) USER MOD Single : A 5 THR OG1 : rot -27:sc= 0.382 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.4 K(o=-2.4,f=-4.4!) USER MOD Single : A 25 TYR OH : rot 165:sc= -1.75 USER MOD Single : A 28 HIS : no HD1:sc= -0.0134 K(o=-0.013,f=-0.55) USER MOD Single : A 30 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=0) USER MOD Single : A 31 LYS NZ :NH3+ -146:sc= 0 (180deg=-0.0641) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -4.14 K(o=-4.1,f=-10!) USER MOD Single : A 37 TYR OH : rot 14:sc= 0.766 USER MOD Single : A 43 ASN : amide:sc= -0.518 K(o=-0.52,f=-2.8!) USER MOD Single : A 45 ASN : amide:sc= -3.25 K(o=-3.3,f=-9.3!) USER MOD Single : A 46 ASN : amide:sc= -3.73 K(o=-3.7,f=-9.4!) USER MOD Single : A 48 LYS NZ :NH3+ 148:sc= -0.396 (180deg=-1.6!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N THR A 5 7.733 -8.089 -8.632 1.00 0.00 N ATOM 78 CA THR A 5 7.824 -7.525 -7.248 1.00 0.00 C ATOM 79 C THR A 5 7.615 -6.004 -7.289 1.00 0.00 C ATOM 80 O THR A 5 8.020 -5.289 -6.387 1.00 0.00 O ATOM 81 CB THR A 5 9.194 -7.850 -6.645 1.00 0.00 C ATOM 82 OG1 THR A 5 10.202 -7.650 -7.626 1.00 0.00 O ATOM 83 CG2 THR A 5 9.217 -9.307 -6.176 1.00 0.00 C ATOM 0 HA THR A 5 7.047 -7.972 -6.627 1.00 0.00 H new ATOM 0 HB THR A 5 9.380 -7.195 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.818 -7.774 -8.519 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.193 -9.536 -5.747 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.445 -9.459 -5.422 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.030 -9.965 -7.024 1.00 0.00 H new ATOM 91 N PHE A 6 6.969 -5.516 -8.332 1.00 0.00 N ATOM 92 CA PHE A 6 6.684 -4.051 -8.487 1.00 0.00 C ATOM 93 C PHE A 6 6.155 -3.451 -7.163 1.00 0.00 C ATOM 94 O PHE A 6 6.320 -2.271 -6.907 1.00 0.00 O ATOM 95 CB PHE A 6 5.642 -3.860 -9.609 1.00 0.00 C ATOM 96 CG PHE A 6 4.301 -4.427 -9.186 1.00 0.00 C ATOM 97 CD1 PHE A 6 4.124 -5.811 -9.063 1.00 0.00 C ATOM 98 CD2 PHE A 6 3.244 -3.559 -8.895 1.00 0.00 C ATOM 99 CE1 PHE A 6 2.897 -6.326 -8.652 1.00 0.00 C ATOM 100 CE2 PHE A 6 2.009 -4.076 -8.487 1.00 0.00 C ATOM 101 CZ PHE A 6 1.835 -5.462 -8.364 1.00 0.00 C ATOM 0 H PHE A 6 6.621 -6.091 -9.099 1.00 0.00 H new ATOM 0 HA PHE A 6 7.607 -3.532 -8.746 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.539 -2.800 -9.842 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.983 -4.355 -10.519 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.941 -6.481 -9.287 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.380 -2.491 -8.985 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.765 -7.394 -8.555 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.190 -3.407 -8.267 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.883 -5.862 -8.048 1.00 0.00 H new ATOM 111 N CYS A 7 5.528 -4.267 -6.328 1.00 0.00 N ATOM 112 CA CYS A 7 4.985 -3.774 -5.005 1.00 0.00 C ATOM 113 C CYS A 7 6.080 -2.989 -4.267 1.00 0.00 C ATOM 114 O CYS A 7 5.797 -2.036 -3.560 1.00 0.00 O ATOM 115 CB CYS A 7 4.547 -4.965 -4.134 1.00 0.00 C ATOM 116 SG CYS A 7 3.442 -6.072 -5.062 1.00 0.00 S ATOM 0 H CYS A 7 5.369 -5.258 -6.508 1.00 0.00 H new ATOM 0 HA CYS A 7 4.125 -3.131 -5.193 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.424 -5.518 -3.798 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.038 -4.601 -3.241 1.00 0.00 H new ATOM 121 N ASN A 8 7.324 -3.381 -4.456 1.00 0.00 N ATOM 122 CA ASN A 8 8.472 -2.672 -3.806 1.00 0.00 C ATOM 123 C ASN A 8 8.819 -1.427 -4.633 1.00 0.00 C ATOM 124 O ASN A 8 9.300 -0.436 -4.110 1.00 0.00 O ATOM 125 CB ASN A 8 9.688 -3.602 -3.763 1.00 0.00 C ATOM 126 CG ASN A 8 9.457 -4.717 -2.738 1.00 0.00 C ATOM 127 OD1 ASN A 8 8.371 -5.254 -2.639 1.00 0.00 O ATOM 128 ND2 ASN A 8 10.440 -5.091 -1.966 1.00 0.00 N ATOM 0 H ASN A 8 7.591 -4.173 -5.041 1.00 0.00 H new ATOM 0 HA ASN A 8 8.200 -2.383 -2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 8 9.862 -4.033 -4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 8 10.581 -3.035 -3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 8 10.297 -5.833 -1.281 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.352 -4.642 -2.048 1.00 0.00 H new ATOM 135 N LEU A 9 8.568 -1.488 -5.926 1.00 0.00 N ATOM 136 CA LEU A 9 8.853 -0.345 -6.857 1.00 0.00 C ATOM 137 C LEU A 9 8.372 0.984 -6.260 1.00 0.00 C ATOM 138 O LEU A 9 7.467 1.013 -5.441 1.00 0.00 O ATOM 139 CB LEU A 9 8.100 -0.598 -8.165 1.00 0.00 C ATOM 140 CG LEU A 9 8.879 -0.023 -9.348 1.00 0.00 C ATOM 141 CD1 LEU A 9 9.861 -1.074 -9.869 1.00 0.00 C ATOM 142 CD2 LEU A 9 7.896 0.348 -10.461 1.00 0.00 C ATOM 0 H LEU A 9 8.167 -2.306 -6.384 1.00 0.00 H new ATOM 0 HA LEU A 9 9.928 -0.280 -7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.951 -1.669 -8.305 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.111 -0.142 -8.117 1.00 0.00 H new ATOM 0 HG LEU A 9 9.429 0.863 -9.031 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.417 -0.666 -10.713 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.556 -1.348 -9.075 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.311 -1.958 -10.191 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.444 0.759 -11.309 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.352 -0.542 -10.778 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.190 1.092 -10.090 1.00 0.00 H new ATOM 154 N LEU A 10 8.971 2.075 -6.687 1.00 0.00 N ATOM 155 CA LEU A 10 8.573 3.426 -6.187 1.00 0.00 C ATOM 156 C LEU A 10 7.825 4.162 -7.320 1.00 0.00 C ATOM 157 O LEU A 10 8.441 4.484 -8.320 1.00 0.00 O ATOM 158 CB LEU A 10 9.833 4.214 -5.802 1.00 0.00 C ATOM 159 CG LEU A 10 9.630 4.888 -4.440 1.00 0.00 C ATOM 160 CD1 LEU A 10 10.944 4.856 -3.653 1.00 0.00 C ATOM 161 CD2 LEU A 10 9.189 6.345 -4.646 1.00 0.00 C ATOM 0 H LEU A 10 9.729 2.082 -7.370 1.00 0.00 H new ATOM 0 HA LEU A 10 7.928 3.334 -5.313 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.693 3.545 -5.762 1.00 0.00 H new ATOM 0 HB3 LEU A 10 10.049 4.966 -6.561 1.00 0.00 H new ATOM 0 HG LEU A 10 8.860 4.354 -3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 10 10.800 5.335 -2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.254 3.822 -3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 10 11.715 5.388 -4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 10 9.045 6.822 -3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 10 9.956 6.882 -5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.252 6.366 -5.203 1.00 0.00 H new ATOM 173 N PRO A 11 6.524 4.402 -7.156 1.00 0.00 N ATOM 174 CA PRO A 11 5.717 5.086 -8.189 1.00 0.00 C ATOM 175 C PRO A 11 5.988 6.591 -8.170 1.00 0.00 C ATOM 176 O PRO A 11 6.780 7.075 -7.377 1.00 0.00 O ATOM 177 CB PRO A 11 4.271 4.783 -7.788 1.00 0.00 C ATOM 178 CG PRO A 11 4.298 4.445 -6.281 1.00 0.00 C ATOM 179 CD PRO A 11 5.742 4.031 -5.949 1.00 0.00 C ATOM 0 HA PRO A 11 5.947 4.750 -9.200 1.00 0.00 H new ATOM 0 HB2 PRO A 11 3.626 5.640 -7.982 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.874 3.948 -8.366 1.00 0.00 H new ATOM 0 HG2 PRO A 11 3.995 5.306 -5.685 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.601 3.638 -6.052 1.00 0.00 H new ATOM 0 HD2 PRO A 11 6.110 4.549 -5.063 1.00 0.00 H new ATOM 0 HD3 PRO A 11 5.811 2.963 -5.745 1.00 0.00 H new ATOM 187 N GLU A 12 5.332 7.323 -9.045 1.00 0.00 N ATOM 188 CA GLU A 12 5.530 8.807 -9.111 1.00 0.00 C ATOM 189 C GLU A 12 4.179 9.490 -9.330 1.00 0.00 C ATOM 190 O GLU A 12 3.406 9.081 -10.182 1.00 0.00 O ATOM 191 CB GLU A 12 6.461 9.162 -10.280 1.00 0.00 C ATOM 192 CG GLU A 12 7.668 8.219 -10.304 1.00 0.00 C ATOM 193 CD GLU A 12 8.477 8.460 -11.581 1.00 0.00 C ATOM 194 OE1 GLU A 12 9.217 9.428 -11.615 1.00 0.00 O ATOM 195 OE2 GLU A 12 8.343 7.670 -12.501 1.00 0.00 O ATOM 0 H GLU A 12 4.664 6.951 -9.720 1.00 0.00 H new ATOM 0 HA GLU A 12 5.975 9.147 -8.176 1.00 0.00 H new ATOM 0 HB2 GLU A 12 5.917 9.091 -11.222 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.799 10.194 -10.184 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.293 8.388 -9.427 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.334 7.182 -10.262 1.00 0.00 H new ATOM 202 N THR A 13 3.904 10.531 -8.573 1.00 0.00 N ATOM 203 CA THR A 13 2.615 11.272 -8.724 1.00 0.00 C ATOM 204 C THR A 13 2.631 12.030 -10.053 1.00 0.00 C ATOM 205 O THR A 13 1.604 12.203 -10.687 1.00 0.00 O ATOM 206 CB THR A 13 2.454 12.268 -7.570 1.00 0.00 C ATOM 207 OG1 THR A 13 2.809 11.635 -6.350 1.00 0.00 O ATOM 208 CG2 THR A 13 1.001 12.750 -7.494 1.00 0.00 C ATOM 0 H THR A 13 4.526 10.898 -7.853 1.00 0.00 H new ATOM 0 HA THR A 13 1.783 10.568 -8.708 1.00 0.00 H new ATOM 0 HB THR A 13 3.105 13.125 -7.741 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.708 12.270 -5.611 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.895 13.457 -6.672 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.730 13.239 -8.430 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.343 11.897 -7.326 1.00 0.00 H new ATOM 216 N GLY A 14 3.800 12.474 -10.468 1.00 0.00 N ATOM 217 CA GLY A 14 3.931 13.225 -11.757 1.00 0.00 C ATOM 218 C GLY A 14 4.098 14.719 -11.474 1.00 0.00 C ATOM 219 O GLY A 14 3.463 15.546 -12.106 1.00 0.00 O ATOM 0 H GLY A 14 4.675 12.345 -9.961 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.789 12.854 -12.319 1.00 0.00 H new ATOM 0 HA3 GLY A 14 3.049 13.059 -12.376 1.00 0.00 H new ATOM 223 N ARG A 15 4.953 15.059 -10.531 1.00 0.00 N ATOM 224 CA ARG A 15 5.196 16.497 -10.183 1.00 0.00 C ATOM 225 C ARG A 15 3.882 17.153 -9.727 1.00 0.00 C ATOM 226 O ARG A 15 3.711 18.359 -9.841 1.00 0.00 O ATOM 227 CB ARG A 15 5.746 17.228 -11.416 1.00 0.00 C ATOM 228 CG ARG A 15 7.146 16.704 -11.747 1.00 0.00 C ATOM 229 CD ARG A 15 7.720 17.495 -12.926 1.00 0.00 C ATOM 230 NE ARG A 15 9.168 17.183 -13.082 1.00 0.00 N ATOM 231 CZ ARG A 15 9.683 17.054 -14.275 1.00 0.00 C ATOM 232 NH1 ARG A 15 9.117 16.267 -15.148 1.00 0.00 N ATOM 233 NH2 ARG A 15 10.763 17.711 -14.596 1.00 0.00 N ATOM 0 H ARG A 15 5.497 14.392 -9.984 1.00 0.00 H new ATOM 0 HA ARG A 15 5.920 16.559 -9.371 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.081 17.078 -12.266 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.784 18.301 -11.227 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.797 16.801 -10.878 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.100 15.643 -11.994 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.183 17.244 -13.841 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.584 18.564 -12.760 1.00 0.00 H new ATOM 0 HE ARG A 15 9.757 17.070 -12.257 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.272 15.753 -14.899 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.519 16.166 -16.080 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.207 18.327 -13.915 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.164 17.609 -15.528 1.00 0.00 H new ATOM 247 N CYS A 16 2.961 16.365 -9.205 1.00 0.00 N ATOM 248 CA CYS A 16 1.658 16.910 -8.728 1.00 0.00 C ATOM 249 C CYS A 16 1.316 16.279 -7.377 1.00 0.00 C ATOM 250 O CYS A 16 2.150 15.654 -6.742 1.00 0.00 O ATOM 251 CB CYS A 16 0.562 16.572 -9.743 1.00 0.00 C ATOM 252 SG CYS A 16 1.086 17.087 -11.395 1.00 0.00 S ATOM 0 H CYS A 16 3.067 15.357 -9.092 1.00 0.00 H new ATOM 0 HA CYS A 16 1.729 17.992 -8.620 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.360 15.501 -9.732 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.366 17.074 -9.472 1.00 0.00 H new ATOM 257 N ASN A 17 0.088 16.443 -6.950 1.00 0.00 N ATOM 258 CA ASN A 17 -0.375 15.870 -5.643 1.00 0.00 C ATOM 259 C ASN A 17 -1.800 16.353 -5.360 1.00 0.00 C ATOM 260 O ASN A 17 -2.075 17.543 -5.385 1.00 0.00 O ATOM 261 CB ASN A 17 0.556 16.326 -4.509 1.00 0.00 C ATOM 262 CG ASN A 17 1.489 15.176 -4.119 1.00 0.00 C ATOM 263 OD1 ASN A 17 1.055 14.051 -3.960 1.00 0.00 O ATOM 264 ND2 ASN A 17 2.762 15.413 -3.959 1.00 0.00 N ATOM 0 H ASN A 17 -0.628 16.959 -7.461 1.00 0.00 H new ATOM 0 HA ASN A 17 -0.357 14.782 -5.700 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.140 17.189 -4.829 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.031 16.640 -3.646 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.393 14.655 -3.701 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.126 16.357 -4.092 1.00 0.00 H new ATOM 271 N ALA A 18 -2.697 15.431 -5.090 1.00 0.00 N ATOM 272 CA ALA A 18 -4.118 15.792 -4.795 1.00 0.00 C ATOM 273 C ALA A 18 -4.797 14.615 -4.093 1.00 0.00 C ATOM 274 O ALA A 18 -4.505 13.467 -4.383 1.00 0.00 O ATOM 275 CB ALA A 18 -4.848 16.102 -6.105 1.00 0.00 C ATOM 0 H ALA A 18 -2.499 14.431 -5.062 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.150 16.670 -4.150 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.884 16.365 -5.891 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -4.358 16.937 -6.606 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.823 15.225 -6.752 1.00 0.00 H new ATOM 281 N LEU A 19 -5.691 14.898 -3.166 1.00 0.00 N ATOM 282 CA LEU A 19 -6.402 13.812 -2.413 1.00 0.00 C ATOM 283 C LEU A 19 -7.065 12.836 -3.395 1.00 0.00 C ATOM 284 O LEU A 19 -8.011 13.186 -4.080 1.00 0.00 O ATOM 285 CB LEU A 19 -7.471 14.438 -1.511 1.00 0.00 C ATOM 286 CG LEU A 19 -8.144 13.346 -0.670 1.00 0.00 C ATOM 287 CD1 LEU A 19 -8.536 13.918 0.695 1.00 0.00 C ATOM 288 CD2 LEU A 19 -9.398 12.849 -1.395 1.00 0.00 C ATOM 0 H LEU A 19 -5.959 15.845 -2.899 1.00 0.00 H new ATOM 0 HA LEU A 19 -5.681 13.266 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -7.018 15.185 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -8.216 14.954 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.451 12.517 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.014 13.141 1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.644 14.274 1.210 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -9.230 14.747 0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -9.879 12.073 -0.800 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -10.090 13.679 -1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -9.119 12.441 -2.366 1.00 0.00 H new ATOM 300 N ILE A 20 -6.578 11.612 -3.442 1.00 0.00 N ATOM 301 CA ILE A 20 -7.156 10.574 -4.340 1.00 0.00 C ATOM 302 C ILE A 20 -6.793 9.229 -3.703 1.00 0.00 C ATOM 303 O ILE A 20 -5.662 9.073 -3.269 1.00 0.00 O ATOM 304 CB ILE A 20 -6.553 10.694 -5.754 1.00 0.00 C ATOM 305 CG1 ILE A 20 -6.982 12.037 -6.374 1.00 0.00 C ATOM 306 CG2 ILE A 20 -7.058 9.536 -6.632 1.00 0.00 C ATOM 307 CD1 ILE A 20 -6.476 12.151 -7.819 1.00 0.00 C ATOM 0 H ILE A 20 -5.789 11.292 -2.881 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.235 10.684 -4.448 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.466 10.649 -5.693 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.069 12.122 -6.356 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.588 12.861 -5.779 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.630 9.623 -7.631 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -6.757 8.586 -6.190 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.145 9.577 -6.698 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.789 13.106 -8.240 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.388 12.089 -7.829 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.891 11.338 -8.415 1.00 0.00 H new ATOM 319 N PRO A 21 -7.738 8.306 -3.620 1.00 0.00 N ATOM 320 CA PRO A 21 -7.475 7.008 -2.984 1.00 0.00 C ATOM 321 C PRO A 21 -6.513 6.168 -3.830 1.00 0.00 C ATOM 322 O PRO A 21 -6.902 5.177 -4.435 1.00 0.00 O ATOM 323 CB PRO A 21 -8.867 6.374 -2.847 1.00 0.00 C ATOM 324 CG PRO A 21 -9.768 7.075 -3.884 1.00 0.00 C ATOM 325 CD PRO A 21 -9.119 8.442 -4.158 1.00 0.00 C ATOM 0 HA PRO A 21 -6.981 7.092 -2.016 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -8.825 5.301 -3.032 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.258 6.509 -1.838 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.839 6.487 -4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.782 7.194 -3.502 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.110 8.672 -5.223 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -9.662 9.247 -3.662 1.00 0.00 H new ATOM 333 N ALA A 22 -5.238 6.538 -3.832 1.00 0.00 N ATOM 334 CA ALA A 22 -4.226 5.745 -4.581 1.00 0.00 C ATOM 335 C ALA A 22 -3.608 4.819 -3.556 1.00 0.00 C ATOM 336 O ALA A 22 -3.255 5.246 -2.474 1.00 0.00 O ATOM 337 CB ALA A 22 -3.168 6.653 -5.196 1.00 0.00 C ATOM 0 H ALA A 22 -4.871 7.355 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.676 5.195 -5.408 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -2.440 6.049 -5.738 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.644 7.352 -5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -2.662 7.209 -4.407 1.00 0.00 H new ATOM 343 N PHE A 23 -3.571 3.550 -3.849 1.00 0.00 N ATOM 344 CA PHE A 23 -3.068 2.558 -2.850 1.00 0.00 C ATOM 345 C PHE A 23 -2.146 1.532 -3.498 1.00 0.00 C ATOM 346 O PHE A 23 -2.378 1.106 -4.610 1.00 0.00 O ATOM 347 CB PHE A 23 -4.267 1.773 -2.292 1.00 0.00 C ATOM 348 CG PHE A 23 -5.080 2.564 -1.273 1.00 0.00 C ATOM 349 CD1 PHE A 23 -5.722 3.779 -1.611 1.00 0.00 C ATOM 350 CD2 PHE A 23 -5.213 2.051 0.025 1.00 0.00 C ATOM 351 CE1 PHE A 23 -6.482 4.459 -0.654 1.00 0.00 C ATOM 352 CE2 PHE A 23 -5.976 2.738 0.979 1.00 0.00 C ATOM 353 CZ PHE A 23 -6.609 3.940 0.639 1.00 0.00 C ATOM 0 H PHE A 23 -3.868 3.152 -4.740 1.00 0.00 H new ATOM 0 HA PHE A 23 -2.528 3.107 -2.079 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.917 1.479 -3.117 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.908 0.855 -1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.625 4.181 -2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.726 1.124 0.290 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.972 5.386 -0.913 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -6.076 2.340 1.978 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.196 4.467 1.376 1.00 0.00 H new ATOM 363 N TYR A 24 -1.153 1.081 -2.762 1.00 0.00 N ATOM 364 CA TYR A 24 -0.253 -0.004 -3.266 1.00 0.00 C ATOM 365 C TYR A 24 0.372 -0.735 -2.078 1.00 0.00 C ATOM 366 O TYR A 24 0.167 -0.360 -0.935 1.00 0.00 O ATOM 367 CB TYR A 24 0.792 0.504 -4.267 1.00 0.00 C ATOM 368 CG TYR A 24 1.834 1.383 -3.633 1.00 0.00 C ATOM 369 CD1 TYR A 24 2.796 0.840 -2.770 1.00 0.00 C ATOM 370 CD2 TYR A 24 1.868 2.741 -3.961 1.00 0.00 C ATOM 371 CE1 TYR A 24 3.789 1.657 -2.232 1.00 0.00 C ATOM 372 CE2 TYR A 24 2.870 3.561 -3.425 1.00 0.00 C ATOM 373 CZ TYR A 24 3.831 3.018 -2.560 1.00 0.00 C ATOM 374 OH TYR A 24 4.818 3.827 -2.030 1.00 0.00 O ATOM 0 H TYR A 24 -0.928 1.423 -1.827 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.854 -0.714 -3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.281 -0.349 -4.737 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.289 1.059 -5.059 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.768 -0.211 -2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.125 3.157 -4.625 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.526 1.240 -1.562 1.00 0.00 H new ATOM 0 HE2 TYR A 24 2.902 4.610 -3.678 1.00 0.00 H new ATOM 0 HH TYR A 24 4.702 4.743 -2.359 1.00 0.00 H new ATOM 384 N TYR A 25 1.067 -1.815 -2.343 1.00 0.00 N ATOM 385 CA TYR A 25 1.647 -2.647 -1.244 1.00 0.00 C ATOM 386 C TYR A 25 3.094 -2.278 -0.943 1.00 0.00 C ATOM 387 O TYR A 25 3.903 -2.059 -1.828 1.00 0.00 O ATOM 388 CB TYR A 25 1.575 -4.109 -1.667 1.00 0.00 C ATOM 389 CG TYR A 25 1.973 -5.017 -0.529 1.00 0.00 C ATOM 390 CD1 TYR A 25 1.055 -5.312 0.483 1.00 0.00 C ATOM 391 CD2 TYR A 25 3.255 -5.581 -0.500 1.00 0.00 C ATOM 392 CE1 TYR A 25 1.416 -6.170 1.526 1.00 0.00 C ATOM 393 CE2 TYR A 25 3.618 -6.437 0.546 1.00 0.00 C ATOM 394 CZ TYR A 25 2.697 -6.732 1.559 1.00 0.00 C ATOM 395 OH TYR A 25 3.049 -7.583 2.585 1.00 0.00 O ATOM 0 H TYR A 25 1.259 -2.158 -3.284 1.00 0.00 H new ATOM 0 HA TYR A 25 1.073 -2.467 -0.335 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.563 -4.349 -1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.232 -4.278 -2.520 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.067 -4.877 0.459 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.963 -5.355 -1.284 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.706 -6.399 2.307 1.00 0.00 H new ATOM 0 HE2 TYR A 25 4.607 -6.870 0.572 1.00 0.00 H new ATOM 0 HH TYR A 25 3.865 -8.068 2.342 1.00 0.00 H new ATOM 405 N ASN A 26 3.398 -2.240 0.330 1.00 0.00 N ATOM 406 CA ASN A 26 4.770 -1.923 0.810 1.00 0.00 C ATOM 407 C ASN A 26 5.346 -3.180 1.472 1.00 0.00 C ATOM 408 O ASN A 26 4.751 -3.728 2.390 1.00 0.00 O ATOM 409 CB ASN A 26 4.695 -0.784 1.840 1.00 0.00 C ATOM 410 CG ASN A 26 5.791 0.252 1.567 1.00 0.00 C ATOM 411 OD1 ASN A 26 6.878 -0.084 1.137 1.00 0.00 O ATOM 412 ND2 ASN A 26 5.550 1.512 1.809 1.00 0.00 N ATOM 0 H ASN A 26 2.727 -2.422 1.076 1.00 0.00 H new ATOM 0 HA ASN A 26 5.404 -1.612 -0.020 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.716 -0.308 1.795 1.00 0.00 H new ATOM 0 HB3 ASN A 26 4.808 -1.187 2.847 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.272 2.211 1.637 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.639 1.797 2.170 1.00 0.00 H new ATOM 419 N SER A 27 6.488 -3.640 1.002 1.00 0.00 N ATOM 420 CA SER A 27 7.123 -4.869 1.579 1.00 0.00 C ATOM 421 C SER A 27 7.561 -4.589 3.019 1.00 0.00 C ATOM 422 O SER A 27 7.360 -5.407 3.902 1.00 0.00 O ATOM 423 CB SER A 27 8.337 -5.262 0.730 1.00 0.00 C ATOM 424 OG SER A 27 8.076 -6.504 0.091 1.00 0.00 O ATOM 0 H SER A 27 7.009 -3.211 0.237 1.00 0.00 H new ATOM 0 HA SER A 27 6.404 -5.689 1.577 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.540 -4.492 -0.014 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.225 -5.341 1.358 1.00 0.00 H new ATOM 0 HG SER A 27 8.125 -6.388 -0.881 1.00 0.00 H new ATOM 430 N HIS A 28 8.157 -3.439 3.247 1.00 0.00 N ATOM 431 CA HIS A 28 8.626 -3.068 4.618 1.00 0.00 C ATOM 432 C HIS A 28 7.433 -3.029 5.574 1.00 0.00 C ATOM 433 O HIS A 28 7.537 -3.428 6.722 1.00 0.00 O ATOM 434 CB HIS A 28 9.286 -1.690 4.571 1.00 0.00 C ATOM 435 CG HIS A 28 10.627 -1.800 3.900 1.00 0.00 C ATOM 436 ND1 HIS A 28 10.758 -1.990 2.533 1.00 0.00 N ATOM 437 CD2 HIS A 28 11.906 -1.746 4.394 1.00 0.00 C ATOM 438 CE1 HIS A 28 12.071 -2.043 2.254 1.00 0.00 C ATOM 439 NE2 HIS A 28 12.816 -1.899 3.353 1.00 0.00 N ATOM 0 H HIS A 28 8.339 -2.736 2.531 1.00 0.00 H new ATOM 0 HA HIS A 28 9.346 -3.807 4.969 1.00 0.00 H new ATOM 0 HB2 HIS A 28 8.652 -0.989 4.028 1.00 0.00 H new ATOM 0 HB3 HIS A 28 9.404 -1.297 5.581 1.00 0.00 H new ATOM 0 HD2 HIS A 28 12.167 -1.606 5.433 1.00 0.00 H new ATOM 0 HE1 HIS A 28 12.475 -2.185 1.262 1.00 0.00 H new ATOM 0 HE2 HIS A 28 13.834 -1.901 3.416 1.00 0.00 H new ATOM 447 N LEU A 29 6.305 -2.553 5.092 1.00 0.00 N ATOM 448 CA LEU A 29 5.073 -2.474 5.938 1.00 0.00 C ATOM 449 C LEU A 29 4.382 -3.836 5.965 1.00 0.00 C ATOM 450 O LEU A 29 3.635 -4.136 6.883 1.00 0.00 O ATOM 451 CB LEU A 29 4.118 -1.432 5.343 1.00 0.00 C ATOM 452 CG LEU A 29 2.948 -1.186 6.298 1.00 0.00 C ATOM 453 CD1 LEU A 29 3.326 -0.092 7.298 1.00 0.00 C ATOM 454 CD2 LEU A 29 1.721 -0.736 5.498 1.00 0.00 C ATOM 0 H LEU A 29 6.188 -2.213 4.138 1.00 0.00 H new ATOM 0 HA LEU A 29 5.346 -2.186 6.953 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.652 -0.499 5.162 1.00 0.00 H new ATOM 0 HB3 LEU A 29 3.744 -1.778 4.379 1.00 0.00 H new ATOM 0 HG LEU A 29 2.719 -2.108 6.833 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.492 0.083 7.978 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.200 -0.407 7.868 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.555 0.828 6.761 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.887 -0.561 6.178 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.953 0.185 4.963 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.449 -1.512 4.783 1.00 0.00 H new ATOM 466 N HIS A 30 4.622 -4.655 4.962 1.00 0.00 N ATOM 467 CA HIS A 30 3.986 -6.008 4.894 1.00 0.00 C ATOM 468 C HIS A 30 2.464 -5.821 4.767 1.00 0.00 C ATOM 469 O HIS A 30 1.687 -6.670 5.177 1.00 0.00 O ATOM 470 CB HIS A 30 4.317 -6.790 6.178 1.00 0.00 C ATOM 471 CG HIS A 30 5.329 -7.854 5.868 1.00 0.00 C ATOM 472 ND1 HIS A 30 4.986 -9.179 5.656 1.00 0.00 N ATOM 473 CD2 HIS A 30 6.688 -7.787 5.724 1.00 0.00 C ATOM 474 CE1 HIS A 30 6.123 -9.853 5.399 1.00 0.00 C ATOM 475 NE2 HIS A 30 7.192 -9.050 5.428 1.00 0.00 N ATOM 0 H HIS A 30 5.240 -4.437 4.180 1.00 0.00 H new ATOM 0 HA HIS A 30 4.362 -6.565 4.036 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.706 -6.113 6.939 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.412 -7.241 6.585 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.280 -6.889 5.825 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.166 -10.913 5.194 1.00 0.00 H new ATOM 0 HE2 HIS A 30 8.166 -9.307 5.268 1.00 0.00 H new ATOM 483 N LYS A 31 2.049 -4.699 4.207 1.00 0.00 N ATOM 484 CA LYS A 31 0.592 -4.399 4.044 1.00 0.00 C ATOM 485 C LYS A 31 0.414 -3.387 2.913 1.00 0.00 C ATOM 486 O LYS A 31 1.344 -3.100 2.175 1.00 0.00 O ATOM 487 CB LYS A 31 0.056 -3.804 5.353 1.00 0.00 C ATOM 488 CG LYS A 31 0.038 -4.884 6.432 1.00 0.00 C ATOM 489 CD LYS A 31 -0.944 -4.488 7.535 1.00 0.00 C ATOM 490 CE LYS A 31 -0.534 -5.172 8.839 1.00 0.00 C ATOM 491 NZ LYS A 31 0.605 -4.430 9.460 1.00 0.00 N ATOM 0 H LYS A 31 2.672 -3.973 3.853 1.00 0.00 H new ATOM 0 HA LYS A 31 0.046 -5.312 3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.682 -2.969 5.669 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.949 -3.409 5.201 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.252 -5.841 5.999 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.037 -5.013 6.849 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.949 -3.406 7.663 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.957 -4.781 7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.379 -5.202 9.527 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.245 -6.205 8.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.234 -5.102 9.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.137 -3.928 8.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.237 -3.743 10.149 1.00 0.00 H new ATOM 505 N CYS A 32 -0.775 -2.850 2.783 1.00 0.00 N ATOM 506 CA CYS A 32 -1.052 -1.850 1.709 1.00 0.00 C ATOM 507 C CYS A 32 -0.823 -0.450 2.266 1.00 0.00 C ATOM 508 O CYS A 32 -0.849 -0.242 3.469 1.00 0.00 O ATOM 509 CB CYS A 32 -2.505 -1.973 1.254 1.00 0.00 C ATOM 510 SG CYS A 32 -2.730 -1.077 -0.302 1.00 0.00 S ATOM 0 H CYS A 32 -1.572 -3.065 3.382 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.390 -2.031 0.862 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.768 -3.023 1.123 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.171 -1.570 2.017 1.00 0.00 H new ATOM 515 N GLN A 33 -0.602 0.501 1.392 1.00 0.00 N ATOM 516 CA GLN A 33 -0.369 1.904 1.821 1.00 0.00 C ATOM 517 C GLN A 33 -1.050 2.824 0.817 1.00 0.00 C ATOM 518 O GLN A 33 -1.011 2.574 -0.378 1.00 0.00 O ATOM 519 CB GLN A 33 1.142 2.184 1.866 1.00 0.00 C ATOM 520 CG GLN A 33 1.764 1.991 0.474 1.00 0.00 C ATOM 521 CD GLN A 33 2.291 3.331 -0.040 1.00 0.00 C ATOM 522 OE1 GLN A 33 1.567 4.084 -0.662 1.00 0.00 O ATOM 523 NE2 GLN A 33 3.530 3.663 0.195 1.00 0.00 N ATOM 0 H GLN A 33 -0.574 0.356 0.383 1.00 0.00 H new ATOM 0 HA GLN A 33 -0.779 2.075 2.816 1.00 0.00 H new ATOM 0 HB2 GLN A 33 1.320 3.202 2.213 1.00 0.00 H new ATOM 0 HB3 GLN A 33 1.621 1.516 2.581 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.575 1.264 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 33 1.021 1.592 -0.216 1.00 0.00 H new ATOM 0 HE21 GLN A 33 4.137 3.031 0.717 1.00 0.00 H new ATOM 0 HE22 GLN A 33 3.892 4.555 -0.143 1.00 0.00 H new ATOM 532 N LYS A 34 -1.673 3.873 1.293 1.00 0.00 N ATOM 533 CA LYS A 34 -2.372 4.817 0.377 1.00 0.00 C ATOM 534 C LYS A 34 -1.449 5.994 0.076 1.00 0.00 C ATOM 535 O LYS A 34 -0.831 6.545 0.974 1.00 0.00 O ATOM 536 CB LYS A 34 -3.663 5.323 1.039 1.00 0.00 C ATOM 537 CG LYS A 34 -3.345 6.106 2.319 1.00 0.00 C ATOM 538 CD LYS A 34 -4.650 6.566 2.973 1.00 0.00 C ATOM 539 CE LYS A 34 -5.244 7.729 2.172 1.00 0.00 C ATOM 540 NZ LYS A 34 -6.358 8.369 2.941 1.00 0.00 N ATOM 0 H LYS A 34 -1.726 4.115 2.283 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.628 4.306 -0.551 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.209 5.960 0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.312 4.479 1.275 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.780 5.480 3.010 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.719 6.967 2.085 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.359 5.739 3.014 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.464 6.877 4.001 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.470 8.466 1.958 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.615 7.368 1.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.754 9.156 2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.102 7.666 3.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.993 8.730 3.846 1.00 0.00 H new ATOM 554 N PHE A 35 -1.368 6.380 -1.175 1.00 0.00 N ATOM 555 CA PHE A 35 -0.508 7.526 -1.562 1.00 0.00 C ATOM 556 C PHE A 35 -1.371 8.566 -2.291 1.00 0.00 C ATOM 557 O PHE A 35 -2.523 8.300 -2.639 1.00 0.00 O ATOM 558 CB PHE A 35 0.676 7.028 -2.411 1.00 0.00 C ATOM 559 CG PHE A 35 0.245 6.604 -3.796 1.00 0.00 C ATOM 560 CD1 PHE A 35 -0.272 5.322 -4.007 1.00 0.00 C ATOM 561 CD2 PHE A 35 0.390 7.488 -4.871 1.00 0.00 C ATOM 562 CE1 PHE A 35 -0.644 4.924 -5.293 1.00 0.00 C ATOM 563 CE2 PHE A 35 0.014 7.090 -6.159 1.00 0.00 C ATOM 564 CZ PHE A 35 -0.503 5.807 -6.371 1.00 0.00 C ATOM 0 H PHE A 35 -1.869 5.941 -1.947 1.00 0.00 H new ATOM 0 HA PHE A 35 -0.080 8.007 -0.682 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.422 7.819 -2.490 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.154 6.188 -1.908 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.383 4.641 -3.177 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.792 8.477 -4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.041 3.933 -5.457 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.123 7.773 -6.989 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.793 5.498 -7.364 1.00 0.00 H new ATOM 574 N ASN A 36 -0.839 9.754 -2.471 1.00 0.00 N ATOM 575 CA ASN A 36 -1.613 10.861 -3.113 1.00 0.00 C ATOM 576 C ASN A 36 -1.316 10.934 -4.611 1.00 0.00 C ATOM 577 O ASN A 36 -0.187 10.762 -5.040 1.00 0.00 O ATOM 578 CB ASN A 36 -1.212 12.179 -2.446 1.00 0.00 C ATOM 579 CG ASN A 36 -2.407 13.138 -2.389 1.00 0.00 C ATOM 580 OD1 ASN A 36 -3.537 12.718 -2.222 1.00 0.00 O ATOM 581 ND2 ASN A 36 -2.200 14.422 -2.506 1.00 0.00 N ATOM 0 H ASN A 36 0.111 10.004 -2.196 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.680 10.676 -2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -0.845 11.986 -1.438 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.395 12.640 -3.000 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -2.985 15.072 -2.457 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -1.253 14.775 -2.646 1.00 0.00 H new ATOM 588 N TYR A 37 -2.340 11.194 -5.398 1.00 0.00 N ATOM 589 CA TYR A 37 -2.181 11.297 -6.883 1.00 0.00 C ATOM 590 C TYR A 37 -3.118 12.394 -7.405 1.00 0.00 C ATOM 591 O TYR A 37 -4.054 12.787 -6.729 1.00 0.00 O ATOM 592 CB TYR A 37 -2.545 9.952 -7.523 1.00 0.00 C ATOM 593 CG TYR A 37 -2.354 10.024 -9.020 1.00 0.00 C ATOM 594 CD1 TYR A 37 -1.081 10.253 -9.557 1.00 0.00 C ATOM 595 CD2 TYR A 37 -3.454 9.863 -9.871 1.00 0.00 C ATOM 596 CE1 TYR A 37 -0.910 10.320 -10.945 1.00 0.00 C ATOM 597 CE2 TYR A 37 -3.283 9.931 -11.257 1.00 0.00 C ATOM 598 CZ TYR A 37 -2.011 10.160 -11.795 1.00 0.00 C ATOM 599 OH TYR A 37 -1.844 10.226 -13.163 1.00 0.00 O ATOM 0 H TYR A 37 -3.293 11.341 -5.064 1.00 0.00 H new ATOM 0 HA TYR A 37 -1.151 11.546 -7.136 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -1.922 9.161 -7.106 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -3.579 9.698 -7.292 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -0.232 10.378 -8.901 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -4.435 9.686 -9.457 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.072 10.495 -11.360 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.132 9.807 -11.913 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.890 10.166 -13.379 1.00 0.00 H new ATOM 609 N GLY A 38 -2.865 12.885 -8.601 1.00 0.00 N ATOM 610 CA GLY A 38 -3.725 13.961 -9.193 1.00 0.00 C ATOM 611 C GLY A 38 -4.105 13.584 -10.627 1.00 0.00 C ATOM 612 O GLY A 38 -5.276 13.491 -10.959 1.00 0.00 O ATOM 0 H GLY A 38 -2.093 12.582 -9.194 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.624 14.094 -8.591 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.192 14.912 -9.185 1.00 0.00 H new ATOM 616 N GLY A 39 -3.115 13.375 -11.469 1.00 0.00 N ATOM 617 CA GLY A 39 -3.377 13.004 -12.896 1.00 0.00 C ATOM 618 C GLY A 39 -2.258 13.557 -13.778 1.00 0.00 C ATOM 619 O GLY A 39 -2.514 14.202 -14.782 1.00 0.00 O ATOM 0 H GLY A 39 -2.128 13.447 -11.223 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.433 11.920 -12.997 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.339 13.404 -13.217 1.00 0.00 H new ATOM 623 N CYS A 40 -1.023 13.307 -13.397 1.00 0.00 N ATOM 624 CA CYS A 40 0.146 13.805 -14.188 1.00 0.00 C ATOM 625 C CYS A 40 1.014 12.619 -14.617 1.00 0.00 C ATOM 626 O CYS A 40 1.340 12.473 -15.783 1.00 0.00 O ATOM 627 CB CYS A 40 0.971 14.765 -13.328 1.00 0.00 C ATOM 628 SG CYS A 40 -0.111 16.042 -12.642 1.00 0.00 S ATOM 0 H CYS A 40 -0.777 12.774 -12.563 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.210 14.330 -15.074 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.462 14.218 -12.523 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.757 15.223 -13.928 1.00 0.00 H new ATOM 633 N GLY A 41 1.381 11.776 -13.675 1.00 0.00 N ATOM 634 CA GLY A 41 2.228 10.580 -13.989 1.00 0.00 C ATOM 635 C GLY A 41 1.446 9.306 -13.661 1.00 0.00 C ATOM 636 O GLY A 41 0.272 9.199 -13.976 1.00 0.00 O ATOM 0 H GLY A 41 1.126 11.869 -12.692 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.510 10.586 -15.042 1.00 0.00 H new ATOM 0 HA3 GLY A 41 3.152 10.612 -13.411 1.00 0.00 H new ATOM 640 N GLY A 42 2.093 8.346 -13.028 1.00 0.00 N ATOM 641 CA GLY A 42 1.405 7.064 -12.661 1.00 0.00 C ATOM 642 C GLY A 42 2.266 5.868 -13.075 1.00 0.00 C ATOM 643 O GLY A 42 2.436 5.596 -14.252 1.00 0.00 O ATOM 0 H GLY A 42 3.073 8.399 -12.750 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.221 7.035 -11.587 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.433 7.010 -13.152 1.00 0.00 H new ATOM 647 N ASN A 43 2.800 5.156 -12.104 1.00 0.00 N ATOM 648 CA ASN A 43 3.656 3.961 -12.397 1.00 0.00 C ATOM 649 C ASN A 43 2.831 2.680 -12.214 1.00 0.00 C ATOM 650 O ASN A 43 1.625 2.737 -12.040 1.00 0.00 O ATOM 651 CB ASN A 43 4.844 3.952 -11.435 1.00 0.00 C ATOM 652 CG ASN A 43 5.815 5.065 -11.828 1.00 0.00 C ATOM 653 OD1 ASN A 43 5.412 6.188 -12.054 1.00 0.00 O ATOM 654 ND2 ASN A 43 7.088 4.796 -11.925 1.00 0.00 N ATOM 0 H ASN A 43 2.676 5.357 -11.112 1.00 0.00 H new ATOM 0 HA ASN A 43 4.017 4.008 -13.424 1.00 0.00 H new ATOM 0 HB2 ASN A 43 4.500 4.098 -10.411 1.00 0.00 H new ATOM 0 HB3 ASN A 43 5.347 2.985 -11.468 1.00 0.00 H new ATOM 0 HD21 ASN A 43 7.745 5.529 -12.191 1.00 0.00 H new ATOM 0 HD22 ASN A 43 7.426 3.853 -11.735 1.00 0.00 H new ATOM 661 N ALA A 44 3.478 1.532 -12.259 1.00 0.00 N ATOM 662 CA ALA A 44 2.759 0.228 -12.091 1.00 0.00 C ATOM 663 C ALA A 44 2.167 0.142 -10.681 1.00 0.00 C ATOM 664 O ALA A 44 1.029 -0.262 -10.505 1.00 0.00 O ATOM 665 CB ALA A 44 3.745 -0.924 -12.299 1.00 0.00 C ATOM 0 H ALA A 44 4.484 1.447 -12.407 1.00 0.00 H new ATOM 0 HA ALA A 44 1.955 0.161 -12.824 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.225 -1.874 -12.177 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.165 -0.866 -13.303 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.548 -0.853 -11.565 1.00 0.00 H new ATOM 671 N ASN A 45 2.941 0.519 -9.684 1.00 0.00 N ATOM 672 CA ASN A 45 2.459 0.473 -8.266 1.00 0.00 C ATOM 673 C ASN A 45 1.443 1.598 -8.028 1.00 0.00 C ATOM 674 O ASN A 45 1.815 2.728 -7.745 1.00 0.00 O ATOM 675 CB ASN A 45 3.658 0.643 -7.316 1.00 0.00 C ATOM 676 CG ASN A 45 3.811 -0.597 -6.430 1.00 0.00 C ATOM 677 OD1 ASN A 45 3.665 -1.712 -6.890 1.00 0.00 O ATOM 678 ND2 ASN A 45 4.101 -0.445 -5.166 1.00 0.00 N ATOM 0 H ASN A 45 3.896 0.860 -9.797 1.00 0.00 H new ATOM 0 HA ASN A 45 1.978 -0.486 -8.075 1.00 0.00 H new ATOM 0 HB2 ASN A 45 4.569 0.801 -7.893 1.00 0.00 H new ATOM 0 HB3 ASN A 45 3.517 1.527 -6.695 1.00 0.00 H new ATOM 0 HD21 ASN A 45 4.205 -1.262 -4.565 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.224 0.491 -4.780 1.00 0.00 H new ATOM 685 N ASN A 46 0.164 1.289 -8.136 1.00 0.00 N ATOM 686 CA ASN A 46 -0.899 2.320 -7.912 1.00 0.00 C ATOM 687 C ASN A 46 -2.285 1.699 -8.089 1.00 0.00 C ATOM 688 O ASN A 46 -2.652 1.289 -9.179 1.00 0.00 O ATOM 689 CB ASN A 46 -0.721 3.467 -8.911 1.00 0.00 C ATOM 690 CG ASN A 46 -0.781 2.925 -10.345 1.00 0.00 C ATOM 691 OD1 ASN A 46 -0.233 1.880 -10.636 1.00 0.00 O ATOM 692 ND2 ASN A 46 -1.432 3.596 -11.256 1.00 0.00 N ATOM 0 H ASN A 46 -0.185 0.360 -8.371 1.00 0.00 H new ATOM 0 HA ASN A 46 -0.810 2.703 -6.895 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -1.501 4.214 -8.763 1.00 0.00 H new ATOM 0 HB3 ASN A 46 0.234 3.964 -8.741 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -1.481 3.243 -12.212 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.892 4.473 -11.012 1.00 0.00 H new ATOM 699 N PHE A 47 -3.052 1.634 -7.020 1.00 0.00 N ATOM 700 CA PHE A 47 -4.430 1.044 -7.098 1.00 0.00 C ATOM 701 C PHE A 47 -5.466 2.086 -6.669 1.00 0.00 C ATOM 702 O PHE A 47 -5.174 3.269 -6.611 1.00 0.00 O ATOM 703 CB PHE A 47 -4.526 -0.177 -6.181 1.00 0.00 C ATOM 704 CG PHE A 47 -3.381 -1.115 -6.459 1.00 0.00 C ATOM 705 CD1 PHE A 47 -3.186 -1.622 -7.748 1.00 0.00 C ATOM 706 CD2 PHE A 47 -2.518 -1.474 -5.425 1.00 0.00 C ATOM 707 CE1 PHE A 47 -2.120 -2.492 -8.001 1.00 0.00 C ATOM 708 CE2 PHE A 47 -1.452 -2.344 -5.674 1.00 0.00 C ATOM 709 CZ PHE A 47 -1.251 -2.852 -6.963 1.00 0.00 C ATOM 0 H PHE A 47 -2.780 1.966 -6.095 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.627 0.740 -8.126 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.505 0.138 -5.138 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -5.475 -0.689 -6.340 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.857 -1.342 -8.547 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.673 -1.080 -4.431 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.967 -2.885 -8.995 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -0.784 -2.624 -4.873 1.00 0.00 H new ATOM 0 HZ PHE A 47 -0.426 -3.521 -7.157 1.00 0.00 H new ATOM 719 N LYS A 48 -6.676 1.646 -6.376 1.00 0.00 N ATOM 720 CA LYS A 48 -7.761 2.583 -5.952 1.00 0.00 C ATOM 721 C LYS A 48 -8.088 2.380 -4.467 1.00 0.00 C ATOM 722 O LYS A 48 -8.631 3.267 -3.836 1.00 0.00 O ATOM 723 CB LYS A 48 -9.015 2.318 -6.791 1.00 0.00 C ATOM 724 CG LYS A 48 -9.038 3.264 -7.993 1.00 0.00 C ATOM 725 CD LYS A 48 -9.824 2.619 -9.138 1.00 0.00 C ATOM 726 CE LYS A 48 -8.886 1.743 -9.970 1.00 0.00 C ATOM 727 NZ LYS A 48 -8.953 0.339 -9.477 1.00 0.00 N ATOM 0 H LYS A 48 -6.954 0.665 -6.415 1.00 0.00 H new ATOM 0 HA LYS A 48 -7.424 3.609 -6.102 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.025 1.282 -7.130 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.908 2.464 -6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -9.496 4.213 -7.713 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.020 3.484 -8.315 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.641 2.018 -8.739 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -10.271 3.390 -9.766 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -9.169 1.785 -11.022 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -7.864 2.116 -9.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.802 -0.315 -10.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.216 0.188 -8.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -9.888 0.163 -9.057 1.00 0.00 H new ATOM 741 N THR A 49 -7.768 1.224 -3.910 1.00 0.00 N ATOM 742 CA THR A 49 -8.063 0.960 -2.469 1.00 0.00 C ATOM 743 C THR A 49 -7.259 -0.250 -1.991 1.00 0.00 C ATOM 744 O THR A 49 -6.445 -0.799 -2.716 1.00 0.00 O ATOM 745 CB THR A 49 -9.560 0.677 -2.280 1.00 0.00 C ATOM 746 OG1 THR A 49 -10.067 -0.019 -3.411 1.00 0.00 O ATOM 747 CG2 THR A 49 -10.319 1.992 -2.106 1.00 0.00 C ATOM 0 H THR A 49 -7.313 0.454 -4.401 1.00 0.00 H new ATOM 0 HA THR A 49 -7.786 1.839 -1.887 1.00 0.00 H new ATOM 0 HB THR A 49 -9.695 0.063 -1.390 1.00 0.00 H new ATOM 0 HG1 THR A 49 -11.022 -0.198 -3.284 1.00 0.00 H new ATOM 0 HG21 THR A 49 -11.381 1.784 -1.972 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.939 2.518 -1.230 1.00 0.00 H new ATOM 0 HG23 THR A 49 -10.179 2.613 -2.991 1.00 0.00 H new ATOM 755 N ILE A 50 -7.495 -0.649 -0.766 1.00 0.00 N ATOM 756 CA ILE A 50 -6.777 -1.814 -0.164 1.00 0.00 C ATOM 757 C ILE A 50 -7.287 -3.129 -0.770 1.00 0.00 C ATOM 758 O ILE A 50 -6.586 -4.127 -0.755 1.00 0.00 O ATOM 759 CB ILE A 50 -7.017 -1.822 1.347 1.00 0.00 C ATOM 760 CG1 ILE A 50 -8.521 -1.836 1.632 1.00 0.00 C ATOM 761 CG2 ILE A 50 -6.397 -0.570 1.969 1.00 0.00 C ATOM 762 CD1 ILE A 50 -8.758 -2.263 3.082 1.00 0.00 C ATOM 0 H ILE A 50 -8.171 -0.205 -0.144 1.00 0.00 H new ATOM 0 HA ILE A 50 -5.711 -1.723 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.558 -2.712 1.778 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -8.945 -0.847 1.458 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -9.025 -2.523 0.952 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.568 -0.576 3.045 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.325 -0.559 1.772 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.855 0.318 1.534 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -9.828 -2.274 3.288 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -8.348 -3.261 3.239 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -8.267 -1.559 3.754 1.00 0.00 H new ATOM 774 N ASP A 51 -8.500 -3.134 -1.294 1.00 0.00 N ATOM 775 CA ASP A 51 -9.073 -4.381 -1.900 1.00 0.00 C ATOM 776 C ASP A 51 -8.206 -4.820 -3.081 1.00 0.00 C ATOM 777 O ASP A 51 -7.485 -5.801 -2.997 1.00 0.00 O ATOM 778 CB ASP A 51 -10.496 -4.104 -2.391 1.00 0.00 C ATOM 779 CG ASP A 51 -11.449 -4.057 -1.196 1.00 0.00 C ATOM 780 OD1 ASP A 51 -11.434 -4.993 -0.414 1.00 0.00 O ATOM 781 OD2 ASP A 51 -12.178 -3.086 -1.083 1.00 0.00 O ATOM 0 H ASP A 51 -9.116 -2.322 -1.326 1.00 0.00 H new ATOM 0 HA ASP A 51 -9.094 -5.171 -1.149 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -10.528 -3.158 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -10.809 -4.881 -3.089 1.00 0.00 H new ATOM 786 N GLU A 52 -8.275 -4.088 -4.172 1.00 0.00 N ATOM 787 CA GLU A 52 -7.462 -4.421 -5.390 1.00 0.00 C ATOM 788 C GLU A 52 -5.974 -4.483 -5.013 1.00 0.00 C ATOM 789 O GLU A 52 -5.196 -5.193 -5.627 1.00 0.00 O ATOM 790 CB GLU A 52 -7.683 -3.331 -6.450 1.00 0.00 C ATOM 791 CG GLU A 52 -8.012 -3.976 -7.798 1.00 0.00 C ATOM 792 CD GLU A 52 -9.514 -4.259 -7.868 1.00 0.00 C ATOM 793 OE1 GLU A 52 -10.003 -4.966 -7.003 1.00 0.00 O ATOM 794 OE2 GLU A 52 -10.148 -3.763 -8.784 1.00 0.00 O ATOM 0 H GLU A 52 -8.868 -3.264 -4.271 1.00 0.00 H new ATOM 0 HA GLU A 52 -7.770 -5.388 -5.788 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -8.496 -2.673 -6.144 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -6.790 -2.713 -6.541 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -7.716 -3.315 -8.613 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -7.449 -4.902 -7.918 1.00 0.00 H new ATOM 801 N CYS A 53 -5.594 -3.730 -4.006 1.00 0.00 N ATOM 802 CA CYS A 53 -4.175 -3.688 -3.539 1.00 0.00 C ATOM 803 C CYS A 53 -3.830 -4.979 -2.777 1.00 0.00 C ATOM 804 O CYS A 53 -2.678 -5.385 -2.731 1.00 0.00 O ATOM 805 CB CYS A 53 -4.042 -2.472 -2.615 1.00 0.00 C ATOM 806 SG CYS A 53 -2.460 -2.475 -1.735 1.00 0.00 S ATOM 0 H CYS A 53 -6.226 -3.129 -3.477 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.489 -3.608 -4.383 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.131 -1.557 -3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.860 -2.470 -1.895 1.00 0.00 H new ATOM 811 N GLN A 54 -4.817 -5.608 -2.174 1.00 0.00 N ATOM 812 CA GLN A 54 -4.572 -6.861 -1.388 1.00 0.00 C ATOM 813 C GLN A 54 -4.569 -8.091 -2.306 1.00 0.00 C ATOM 814 O GLN A 54 -3.849 -9.045 -2.062 1.00 0.00 O ATOM 815 CB GLN A 54 -5.680 -7.019 -0.343 1.00 0.00 C ATOM 816 CG GLN A 54 -5.250 -8.038 0.713 1.00 0.00 C ATOM 817 CD GLN A 54 -6.112 -7.867 1.965 1.00 0.00 C ATOM 818 OE1 GLN A 54 -6.979 -8.676 2.234 1.00 0.00 O ATOM 819 NE2 GLN A 54 -5.911 -6.842 2.746 1.00 0.00 N ATOM 0 H GLN A 54 -5.790 -5.302 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 54 -3.598 -6.785 -0.904 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -5.889 -6.058 0.128 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -6.602 -7.346 -0.823 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.355 -9.050 0.322 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -4.198 -7.899 0.961 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -5.184 -6.164 2.520 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -6.481 -6.719 3.583 1.00 0.00 H new ATOM 828 N ARG A 55 -5.383 -8.078 -3.340 1.00 0.00 N ATOM 829 CA ARG A 55 -5.469 -9.247 -4.277 1.00 0.00 C ATOM 830 C ARG A 55 -4.325 -9.220 -5.298 1.00 0.00 C ATOM 831 O ARG A 55 -3.980 -10.246 -5.864 1.00 0.00 O ATOM 832 CB ARG A 55 -6.804 -9.193 -5.024 1.00 0.00 C ATOM 833 CG ARG A 55 -7.941 -9.583 -4.077 1.00 0.00 C ATOM 834 CD ARG A 55 -9.144 -10.059 -4.894 1.00 0.00 C ATOM 835 NE ARG A 55 -9.723 -8.910 -5.645 1.00 0.00 N ATOM 836 CZ ARG A 55 -10.296 -9.107 -6.803 1.00 0.00 C ATOM 837 NH1 ARG A 55 -11.073 -10.141 -6.978 1.00 0.00 N ATOM 838 NH2 ARG A 55 -10.089 -8.273 -7.785 1.00 0.00 N ATOM 0 H ARG A 55 -5.997 -7.299 -3.576 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.393 -10.164 -3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -6.972 -8.190 -5.416 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -6.781 -9.869 -5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -7.611 -10.372 -3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.222 -8.731 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -8.839 -10.843 -5.587 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -9.896 -10.492 -4.235 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.672 -7.969 -5.255 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.233 -10.795 -6.211 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.521 -10.295 -7.881 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.480 -7.466 -7.649 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.537 -8.428 -8.688 1.00 0.00 H new ATOM 852 N THR A 56 -3.754 -8.058 -5.553 1.00 0.00 N ATOM 853 CA THR A 56 -2.645 -7.958 -6.564 1.00 0.00 C ATOM 854 C THR A 56 -1.270 -8.139 -5.907 1.00 0.00 C ATOM 855 O THR A 56 -0.455 -8.904 -6.397 1.00 0.00 O ATOM 856 CB THR A 56 -2.705 -6.603 -7.287 1.00 0.00 C ATOM 857 OG1 THR A 56 -1.661 -6.544 -8.249 1.00 0.00 O ATOM 858 CG2 THR A 56 -2.543 -5.448 -6.297 1.00 0.00 C ATOM 0 H THR A 56 -4.009 -7.178 -5.105 1.00 0.00 H new ATOM 0 HA THR A 56 -2.783 -8.760 -7.289 1.00 0.00 H new ATOM 0 HB THR A 56 -3.676 -6.509 -7.773 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.694 -5.683 -8.715 1.00 0.00 H new ATOM 0 HG21 THR A 56 -2.589 -4.500 -6.833 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.344 -5.487 -5.559 1.00 0.00 H new ATOM 0 HG23 THR A 56 -1.580 -5.533 -5.793 1.00 0.00 H new ATOM 866 N CYS A 57 -0.998 -7.441 -4.819 1.00 0.00 N ATOM 867 CA CYS A 57 0.336 -7.566 -4.144 1.00 0.00 C ATOM 868 C CYS A 57 0.248 -8.560 -2.982 1.00 0.00 C ATOM 869 O CYS A 57 1.189 -9.292 -2.720 1.00 0.00 O ATOM 870 CB CYS A 57 0.771 -6.202 -3.607 1.00 0.00 C ATOM 871 SG CYS A 57 1.600 -5.248 -4.908 1.00 0.00 S ATOM 0 H CYS A 57 -1.646 -6.791 -4.373 1.00 0.00 H new ATOM 0 HA CYS A 57 1.065 -7.925 -4.870 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -0.097 -5.654 -3.242 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.444 -6.335 -2.760 1.00 0.00 H new ATOM 876 N ALA A 58 -0.868 -8.576 -2.280 1.00 0.00 N ATOM 877 CA ALA A 58 -1.032 -9.505 -1.118 1.00 0.00 C ATOM 878 C ALA A 58 -1.671 -10.816 -1.582 1.00 0.00 C ATOM 879 O ALA A 58 -1.754 -11.085 -2.769 1.00 0.00 O ATOM 880 CB ALA A 58 -1.917 -8.842 -0.057 1.00 0.00 C ATOM 0 H ALA A 58 -1.674 -7.980 -2.467 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.053 -9.722 -0.690 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -2.037 -9.517 0.790 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -1.450 -7.917 0.280 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -2.894 -8.620 -0.486 1.00 0.00 H new