USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 404 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 1.23 (180deg=-0.226) USER MOD Single : A 17 SER OG : rot 95:sc= 1.96 USER MOD Single : A 18 ASN : amide:sc= 0.486 K(o=0.49,f=-0.12) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -6.09! C(o=-6.1!,f=-11!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot -113:sc= 0.0638 USER MOD Single : A 43 HIS : no HD1:sc= -0.0711 X(o=-0.071,f=0) USER MOD Single : A 44 THR OG1 : rot -50:sc= 0.441 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 150:sc= -0.0128 USER MOD Single : A 50 SER OG : rot 180:sc= 0.0866 USER MOD Single : A 51 SER OG : rot -150:sc= 0.0176 USER MOD Single : A 52 TYR OH : rot 162:sc= 1.26 USER MOD Single : A 57 ASN : amide:sc= 1.07 K(o=1.1,f=-0.0017) USER MOD ----------------------------------------------------------------- ATOM 36 N ARG A 3 -4.439 9.298 5.988 1.00 2.61 N ATOM 37 CA ARG A 3 -4.364 8.948 4.581 1.00 2.20 C ATOM 38 C ARG A 3 -3.510 7.683 4.439 1.00 1.91 C ATOM 39 O ARG A 3 -2.302 7.841 4.295 1.00 2.31 O ATOM 40 CB ARG A 3 -3.844 10.164 3.785 1.00 3.03 C ATOM 41 CG ARG A 3 -4.031 10.043 2.264 1.00 3.87 C ATOM 42 CD ARG A 3 -5.503 10.113 1.836 1.00 5.41 C ATOM 43 NE ARG A 3 -5.890 11.382 1.195 1.00 6.30 N ATOM 44 CZ ARG A 3 -6.026 11.567 -0.125 1.00 7.80 C ATOM 45 NH1 ARG A 3 -5.380 10.763 -0.967 1.00 8.62 N ATOM 46 NH2 ARG A 3 -6.820 12.529 -0.593 1.00 8.88 N ATOM 0 HA ARG A 3 -5.342 8.712 4.162 1.00 2.20 H new ATOM 0 HB2 ARG A 3 -4.358 11.060 4.134 1.00 3.03 H new ATOM 0 HB3 ARG A 3 -2.784 10.300 4.001 1.00 3.03 H new ATOM 0 HG2 ARG A 3 -3.476 10.841 1.770 1.00 3.87 H new ATOM 0 HG3 ARG A 3 -3.604 9.100 1.924 1.00 3.87 H new ATOM 0 HD2 ARG A 3 -5.708 9.294 1.146 1.00 5.41 H new ATOM 0 HD3 ARG A 3 -6.132 9.956 2.713 1.00 5.41 H new ATOM 0 HE ARG A 3 -6.068 12.181 1.803 1.00 6.30 H new ATOM 0 HH11 ARG A 3 -4.788 10.015 -0.605 1.00 8.62 H new ATOM 0 HH12 ARG A 3 -5.477 10.895 -1.974 1.00 8.62 H new ATOM 0 HH21 ARG A 3 -7.329 13.130 0.055 1.00 8.88 H new ATOM 0 HH22 ARG A 3 -6.919 12.664 -1.599 1.00 8.88 H new ATOM 60 N LEU A 4 -4.114 6.477 4.439 1.00 1.90 N ATOM 61 CA LEU A 4 -3.419 5.185 4.374 1.00 2.03 C ATOM 62 C LEU A 4 -2.289 5.285 3.366 1.00 2.01 C ATOM 63 O LEU A 4 -1.125 5.172 3.728 1.00 2.71 O ATOM 64 CB LEU A 4 -4.386 4.058 3.939 1.00 2.40 C ATOM 65 CG LEU A 4 -4.760 3.127 5.103 1.00 3.21 C ATOM 66 CD1 LEU A 4 -6.020 2.326 4.784 1.00 3.33 C ATOM 67 CD2 LEU A 4 -3.686 2.066 5.389 1.00 3.52 C ATOM 0 H LEU A 4 -5.128 6.378 4.486 1.00 1.90 H new ATOM 0 HA LEU A 4 -3.031 4.946 5.364 1.00 2.03 H new ATOM 0 HB2 LEU A 4 -5.292 4.500 3.525 1.00 2.40 H new ATOM 0 HB3 LEU A 4 -3.924 3.473 3.143 1.00 2.40 H new ATOM 0 HG LEU A 4 -4.888 3.793 5.956 1.00 3.21 H new ATOM 0 HD11 LEU A 4 -6.261 1.676 5.625 1.00 3.33 H new ATOM 0 HD12 LEU A 4 -6.850 3.009 4.604 1.00 3.33 H new ATOM 0 HD13 LEU A 4 -5.850 1.720 3.894 1.00 3.33 H new ATOM 0 HD21 LEU A 4 -4.007 1.439 6.221 1.00 3.52 H new ATOM 0 HD22 LEU A 4 -3.541 1.448 4.503 1.00 3.52 H new ATOM 0 HD23 LEU A 4 -2.748 2.558 5.646 1.00 3.52 H new ATOM 79 N CYS A 5 -2.664 5.631 2.130 1.00 1.84 N ATOM 80 CA CYS A 5 -1.793 5.746 0.964 1.00 1.72 C ATOM 81 C CYS A 5 -0.464 6.405 1.302 1.00 1.14 C ATOM 82 O CYS A 5 0.570 6.080 0.728 1.00 1.04 O ATOM 83 CB CYS A 5 -2.482 6.639 -0.065 1.00 2.02 C ATOM 84 SG CYS A 5 -1.410 7.324 -1.339 1.00 1.80 S ATOM 0 H CYS A 5 -3.635 5.849 1.908 1.00 1.84 H new ATOM 0 HA CYS A 5 -1.606 4.739 0.592 1.00 1.72 H new ATOM 0 HB2 CYS A 5 -3.271 6.064 -0.549 1.00 2.02 H new ATOM 0 HB3 CYS A 5 -2.965 7.463 0.460 1.00 2.02 H new ATOM 89 N ILE A 6 -0.496 7.376 2.198 1.00 1.13 N ATOM 90 CA ILE A 6 0.681 8.069 2.641 1.00 1.15 C ATOM 91 C ILE A 6 1.244 7.355 3.867 1.00 1.32 C ATOM 92 O ILE A 6 0.995 7.749 5.006 1.00 1.93 O ATOM 93 CB ILE A 6 0.331 9.531 2.881 1.00 1.59 C ATOM 94 CG1 ILE A 6 -0.418 10.066 1.653 1.00 1.89 C ATOM 95 CG2 ILE A 6 1.702 10.199 3.060 1.00 1.94 C ATOM 96 CD1 ILE A 6 -0.751 11.540 1.798 1.00 1.84 C ATOM 0 H ILE A 6 -1.356 7.703 2.639 1.00 1.13 H new ATOM 0 HA ILE A 6 1.468 8.057 1.887 1.00 1.15 H new ATOM 0 HB ILE A 6 -0.316 9.711 3.739 1.00 1.59 H new ATOM 0 HG12 ILE A 6 0.191 9.916 0.761 1.00 1.89 H new ATOM 0 HG13 ILE A 6 -1.337 9.497 1.511 1.00 1.89 H new ATOM 0 HG21 ILE A 6 1.566 11.265 3.240 1.00 1.94 H new ATOM 0 HG22 ILE A 6 2.217 9.750 3.909 1.00 1.94 H new ATOM 0 HG23 ILE A 6 2.297 10.056 2.158 1.00 1.94 H new ATOM 0 HD11 ILE A 6 -1.281 11.882 0.909 1.00 1.84 H new ATOM 0 HD12 ILE A 6 -1.381 11.686 2.675 1.00 1.84 H new ATOM 0 HD13 ILE A 6 0.170 12.111 1.914 1.00 1.84 H new ATOM 108 N LYS A 7 2.040 6.329 3.576 1.00 1.22 N ATOM 109 CA LYS A 7 2.604 5.360 4.510 1.00 1.44 C ATOM 110 C LYS A 7 3.460 6.094 5.543 1.00 1.66 C ATOM 111 O LYS A 7 4.621 6.384 5.252 1.00 2.14 O ATOM 112 CB LYS A 7 3.494 4.380 3.720 1.00 1.81 C ATOM 113 CG LYS A 7 4.151 3.286 4.582 1.00 2.22 C ATOM 114 CD LYS A 7 5.588 3.092 4.078 1.00 3.33 C ATOM 115 CE LYS A 7 6.285 1.877 4.705 1.00 3.18 C ATOM 116 NZ LYS A 7 7.582 1.623 4.052 1.00 4.62 N ATOM 0 H LYS A 7 2.327 6.141 2.616 1.00 1.22 H new ATOM 0 HA LYS A 7 1.805 4.819 5.018 1.00 1.44 H new ATOM 0 HB2 LYS A 7 2.892 3.904 2.946 1.00 1.81 H new ATOM 0 HB3 LYS A 7 4.276 4.945 3.213 1.00 1.81 H new ATOM 0 HG2 LYS A 7 4.151 3.576 5.633 1.00 2.22 H new ATOM 0 HG3 LYS A 7 3.591 2.354 4.508 1.00 2.22 H new ATOM 0 HD2 LYS A 7 5.574 2.977 2.994 1.00 3.33 H new ATOM 0 HD3 LYS A 7 6.168 3.989 4.296 1.00 3.33 H new ATOM 0 HE2 LYS A 7 6.437 2.049 5.771 1.00 3.18 H new ATOM 0 HE3 LYS A 7 5.647 0.998 4.612 1.00 3.18 H new ATOM 0 HZ1 LYS A 7 8.242 1.209 4.741 1.00 4.62 H new ATOM 0 HZ2 LYS A 7 7.448 0.962 3.260 1.00 4.62 H new ATOM 0 HZ3 LYS A 7 7.971 2.518 3.694 1.00 4.62 H new ATOM 130 N PRO A 8 2.994 6.351 6.770 1.00 2.56 N ATOM 131 CA PRO A 8 3.752 7.147 7.718 1.00 3.19 C ATOM 132 C PRO A 8 4.648 6.267 8.579 1.00 2.92 C ATOM 133 O PRO A 8 4.774 6.450 9.790 1.00 3.99 O ATOM 134 CB PRO A 8 2.670 7.853 8.518 1.00 4.73 C ATOM 135 CG PRO A 8 1.551 6.804 8.600 1.00 5.14 C ATOM 136 CD PRO A 8 1.723 5.947 7.346 1.00 3.82 C ATOM 0 HA PRO A 8 4.440 7.852 7.251 1.00 3.19 H new ATOM 0 HB2 PRO A 8 3.025 8.141 9.508 1.00 4.73 H new ATOM 0 HB3 PRO A 8 2.333 8.763 8.023 1.00 4.73 H new ATOM 0 HG2 PRO A 8 1.639 6.202 9.505 1.00 5.14 H new ATOM 0 HG3 PRO A 8 0.569 7.275 8.625 1.00 5.14 H new ATOM 0 HD2 PRO A 8 1.724 4.885 7.593 1.00 3.82 H new ATOM 0 HD3 PRO A 8 0.905 6.110 6.644 1.00 3.82 H new ATOM 144 N ARG A 9 5.227 5.265 7.935 1.00 2.53 N ATOM 145 CA ARG A 9 6.202 4.340 8.503 1.00 3.21 C ATOM 146 C ARG A 9 5.499 3.257 9.340 1.00 2.55 C ATOM 147 O ARG A 9 6.143 2.391 9.931 1.00 3.43 O ATOM 148 CB ARG A 9 7.299 5.090 9.275 1.00 4.85 C ATOM 149 CG ARG A 9 8.623 4.326 9.299 1.00 6.41 C ATOM 150 CD ARG A 9 9.331 4.310 7.938 1.00 7.79 C ATOM 151 NE ARG A 9 10.555 5.123 7.961 1.00 8.84 N ATOM 152 CZ ARG A 9 11.761 4.698 8.361 1.00 10.07 C ATOM 153 NH1 ARG A 9 11.897 3.513 8.959 1.00 10.44 N ATOM 154 NH2 ARG A 9 12.810 5.485 8.145 1.00 11.28 N ATOM 0 H ARG A 9 5.022 5.063 6.956 1.00 2.53 H new ATOM 0 HA ARG A 9 6.711 3.822 7.690 1.00 3.21 H new ATOM 0 HB2 ARG A 9 7.456 6.068 8.820 1.00 4.85 H new ATOM 0 HB3 ARG A 9 6.965 5.264 10.298 1.00 4.85 H new ATOM 0 HG2 ARG A 9 9.283 4.777 10.040 1.00 6.41 H new ATOM 0 HG3 ARG A 9 8.438 3.300 9.618 1.00 6.41 H new ATOM 0 HD2 ARG A 9 9.579 3.284 7.667 1.00 7.79 H new ATOM 0 HD3 ARG A 9 8.656 4.688 7.170 1.00 7.79 H new ATOM 0 HE ARG A 9 10.480 6.090 7.647 1.00 8.84 H new ATOM 0 HH11 ARG A 9 11.079 2.923 9.115 1.00 10.44 H new ATOM 0 HH12 ARG A 9 12.819 3.197 9.261 1.00 10.44 H new ATOM 0 HH21 ARG A 9 12.685 6.387 7.685 1.00 11.28 H new ATOM 0 HH22 ARG A 9 13.740 5.187 8.439 1.00 11.28 H new ATOM 168 N ASP A 10 4.166 3.300 9.381 1.00 2.54 N ATOM 169 CA ASP A 10 3.294 2.537 10.260 1.00 3.59 C ATOM 170 C ASP A 10 2.993 1.215 9.558 1.00 3.69 C ATOM 171 O ASP A 10 1.849 0.877 9.274 1.00 5.23 O ATOM 172 CB ASP A 10 2.059 3.414 10.507 1.00 4.73 C ATOM 173 CG ASP A 10 1.068 2.842 11.489 1.00 6.01 C ATOM 174 OD1 ASP A 10 1.474 2.490 12.613 1.00 6.16 O ATOM 175 OD2 ASP A 10 -0.145 2.936 11.208 1.00 7.43 O ATOM 0 H ASP A 10 3.638 3.911 8.758 1.00 2.54 H new ATOM 0 HA ASP A 10 3.726 2.290 11.230 1.00 3.59 H new ATOM 0 HB2 ASP A 10 2.388 4.388 10.869 1.00 4.73 H new ATOM 0 HB3 ASP A 10 1.553 3.582 9.556 1.00 4.73 H new ATOM 180 N TRP A 11 4.082 0.591 9.118 1.00 2.36 N ATOM 181 CA TRP A 11 4.203 -0.527 8.195 1.00 1.93 C ATOM 182 C TRP A 11 5.669 -0.971 8.323 1.00 1.97 C ATOM 183 O TRP A 11 6.122 -1.051 9.461 1.00 3.51 O ATOM 184 CB TRP A 11 3.696 -0.087 6.815 1.00 1.64 C ATOM 185 CG TRP A 11 3.439 -1.067 5.714 1.00 1.28 C ATOM 186 CD1 TRP A 11 4.156 -2.141 5.314 1.00 1.24 C ATOM 187 CD2 TRP A 11 2.237 -1.114 4.912 1.00 1.27 C ATOM 188 NE1 TRP A 11 3.604 -2.680 4.178 1.00 1.08 N ATOM 189 CE2 TRP A 11 2.383 -2.111 3.919 1.00 1.06 C ATOM 190 CE3 TRP A 11 1.007 -0.439 4.972 1.00 1.60 C ATOM 191 CZ2 TRP A 11 1.384 -2.376 2.987 1.00 1.12 C ATOM 192 CZ3 TRP A 11 -0.086 -0.891 4.217 1.00 1.59 C ATOM 193 CH2 TRP A 11 0.115 -1.803 3.169 1.00 1.34 C ATOM 0 H TRP A 11 5.002 0.893 9.437 1.00 2.36 H new ATOM 0 HA TRP A 11 3.586 -1.402 8.402 1.00 1.93 H new ATOM 0 HB2 TRP A 11 2.763 0.451 6.980 1.00 1.64 H new ATOM 0 HB3 TRP A 11 4.417 0.635 6.431 1.00 1.64 H new ATOM 0 HD1 TRP A 11 5.035 -2.520 5.815 1.00 1.24 H new ATOM 0 HE1 TRP A 11 4.041 -3.403 3.606 1.00 1.08 H new ATOM 0 HE3 TRP A 11 0.902 0.432 5.602 1.00 1.60 H new ATOM 0 HZ2 TRP A 11 1.582 -3.012 2.137 1.00 1.12 H new ATOM 0 HZ3 TRP A 11 -1.081 -0.537 4.442 1.00 1.59 H new ATOM 0 HH2 TRP A 11 -0.699 -2.062 2.508 1.00 1.34 H new ATOM 204 N ILE A 12 6.402 -1.153 7.208 1.00 1.65 N ATOM 205 CA ILE A 12 7.669 -1.797 6.889 1.00 1.71 C ATOM 206 C ILE A 12 7.431 -2.981 5.950 1.00 1.60 C ATOM 207 O ILE A 12 7.094 -4.091 6.345 1.00 2.10 O ATOM 208 CB ILE A 12 8.430 -2.113 8.143 1.00 1.99 C ATOM 209 CG1 ILE A 12 8.886 -0.729 8.630 1.00 2.82 C ATOM 210 CG2 ILE A 12 9.588 -3.106 7.958 1.00 2.05 C ATOM 211 CD1 ILE A 12 9.645 -0.820 9.943 1.00 2.89 C ATOM 0 H ILE A 12 6.025 -0.765 6.343 1.00 1.65 H new ATOM 0 HA ILE A 12 8.318 -1.118 6.337 1.00 1.71 H new ATOM 0 HB ILE A 12 7.813 -2.642 8.869 1.00 1.99 H new ATOM 0 HG12 ILE A 12 9.521 -0.267 7.874 1.00 2.82 H new ATOM 0 HG13 ILE A 12 8.017 -0.082 8.755 1.00 2.82 H new ATOM 0 HG21 ILE A 12 10.080 -3.274 8.916 1.00 2.05 H new ATOM 0 HG22 ILE A 12 9.200 -4.051 7.579 1.00 2.05 H new ATOM 0 HG23 ILE A 12 10.307 -2.698 7.248 1.00 2.05 H new ATOM 0 HD11 ILE A 12 9.951 0.178 10.256 1.00 2.89 H new ATOM 0 HD12 ILE A 12 9.001 -1.258 10.706 1.00 2.89 H new ATOM 0 HD13 ILE A 12 10.528 -1.446 9.810 1.00 2.89 H new ATOM 223 N ASP A 13 7.543 -2.684 4.656 1.00 1.43 N ATOM 224 CA ASP A 13 7.275 -3.575 3.535 1.00 1.60 C ATOM 225 C ASP A 13 8.383 -4.617 3.369 1.00 1.38 C ATOM 226 O ASP A 13 8.966 -4.763 2.295 1.00 1.85 O ATOM 227 CB ASP A 13 7.086 -2.722 2.268 1.00 2.32 C ATOM 228 CG ASP A 13 8.120 -1.624 2.108 1.00 3.08 C ATOM 229 OD1 ASP A 13 9.279 -1.884 1.738 1.00 4.06 O ATOM 230 OD2 ASP A 13 7.771 -0.471 2.438 1.00 3.63 O ATOM 0 H ASP A 13 7.841 -1.759 4.347 1.00 1.43 H new ATOM 0 HA ASP A 13 6.362 -4.139 3.724 1.00 1.60 H new ATOM 0 HB2 ASP A 13 7.123 -3.373 1.394 1.00 2.32 H new ATOM 0 HB3 ASP A 13 6.093 -2.273 2.289 1.00 2.32 H new ATOM 235 N GLU A 14 8.695 -5.349 4.436 1.00 1.18 N ATOM 236 CA GLU A 14 9.735 -6.357 4.394 1.00 1.44 C ATOM 237 C GLU A 14 9.226 -7.638 3.724 1.00 1.18 C ATOM 238 O GLU A 14 9.902 -8.196 2.864 1.00 1.46 O ATOM 239 CB GLU A 14 10.375 -6.530 5.781 1.00 1.90 C ATOM 240 CG GLU A 14 9.445 -6.909 6.945 1.00 2.95 C ATOM 241 CD GLU A 14 10.130 -6.750 8.292 1.00 4.09 C ATOM 242 OE1 GLU A 14 11.355 -6.507 8.307 1.00 4.17 O ATOM 243 OE2 GLU A 14 9.451 -6.897 9.329 1.00 5.49 O ATOM 0 H GLU A 14 8.236 -5.257 5.342 1.00 1.18 H new ATOM 0 HA GLU A 14 10.555 -6.030 3.755 1.00 1.44 H new ATOM 0 HB2 GLU A 14 11.147 -7.296 5.703 1.00 1.90 H new ATOM 0 HB3 GLU A 14 10.876 -5.597 6.040 1.00 1.90 H new ATOM 0 HG2 GLU A 14 8.553 -6.284 6.915 1.00 2.95 H new ATOM 0 HG3 GLU A 14 9.115 -7.941 6.825 1.00 2.95 H new ATOM 250 N CYS A 15 8.039 -8.112 4.097 1.00 0.99 N ATOM 251 CA CYS A 15 7.542 -9.399 3.614 1.00 0.92 C ATOM 252 C CYS A 15 7.331 -9.443 2.103 1.00 1.02 C ATOM 253 O CYS A 15 7.186 -8.415 1.442 1.00 1.09 O ATOM 254 CB CYS A 15 6.225 -9.780 4.278 1.00 0.97 C ATOM 255 SG CYS A 15 6.374 -10.504 5.914 1.00 2.16 S ATOM 0 H CYS A 15 7.405 -7.626 4.731 1.00 0.99 H new ATOM 0 HA CYS A 15 8.325 -10.110 3.878 1.00 0.92 H new ATOM 0 HB2 CYS A 15 5.601 -8.889 4.348 1.00 0.97 H new ATOM 0 HB3 CYS A 15 5.702 -10.485 3.632 1.00 0.97 H new ATOM 260 N ASP A 16 7.258 -10.670 1.578 1.00 1.20 N ATOM 261 CA ASP A 16 6.876 -10.966 0.205 1.00 1.35 C ATOM 262 C ASP A 16 5.349 -11.057 0.103 1.00 1.17 C ATOM 263 O ASP A 16 4.634 -10.894 1.093 1.00 1.21 O ATOM 264 CB ASP A 16 7.488 -12.308 -0.225 1.00 1.88 C ATOM 265 CG ASP A 16 8.993 -12.366 -0.168 1.00 2.98 C ATOM 266 OD1 ASP A 16 9.648 -11.422 -0.660 1.00 3.03 O ATOM 267 OD2 ASP A 16 9.513 -13.379 0.347 1.00 4.67 O ATOM 0 H ASP A 16 7.471 -11.508 2.119 1.00 1.20 H new ATOM 0 HA ASP A 16 7.241 -10.171 -0.445 1.00 1.35 H new ATOM 0 HB2 ASP A 16 7.084 -13.095 0.411 1.00 1.88 H new ATOM 0 HB3 ASP A 16 7.169 -12.527 -1.244 1.00 1.88 H new ATOM 272 N SER A 17 4.833 -11.372 -1.087 1.00 1.28 N ATOM 273 CA SER A 17 3.416 -11.632 -1.269 1.00 1.46 C ATOM 274 C SER A 17 2.975 -12.819 -0.435 1.00 1.70 C ATOM 275 O SER A 17 3.654 -13.844 -0.391 1.00 1.71 O ATOM 276 CB SER A 17 3.072 -11.882 -2.744 1.00 1.62 C ATOM 277 OG SER A 17 1.671 -11.960 -2.952 1.00 3.21 O ATOM 0 H SER A 17 5.386 -11.452 -1.941 1.00 1.28 H new ATOM 0 HA SER A 17 2.881 -10.742 -0.938 1.00 1.46 H new ATOM 0 HB2 SER A 17 3.486 -11.080 -3.355 1.00 1.62 H new ATOM 0 HB3 SER A 17 3.541 -12.809 -3.075 1.00 1.62 H new ATOM 0 HG SER A 17 1.331 -11.081 -3.222 1.00 3.21 H new ATOM 283 N ASN A 18 1.789 -12.680 0.154 1.00 2.22 N ATOM 284 CA ASN A 18 1.048 -13.753 0.796 1.00 2.57 C ATOM 285 C ASN A 18 1.654 -14.140 2.142 1.00 2.16 C ATOM 286 O ASN A 18 1.108 -15.006 2.821 1.00 2.21 O ATOM 287 CB ASN A 18 0.912 -14.963 -0.144 1.00 2.96 C ATOM 288 CG ASN A 18 -0.375 -15.744 0.099 1.00 4.02 C ATOM 289 OD1 ASN A 18 -1.288 -15.695 -0.722 1.00 4.87 O ATOM 290 ND2 ASN A 18 -0.486 -16.460 1.212 1.00 4.54 N ATOM 0 H ASN A 18 1.304 -11.784 0.196 1.00 2.22 H new ATOM 0 HA ASN A 18 0.044 -13.383 1.005 1.00 2.57 H new ATOM 0 HB2 ASN A 18 0.937 -14.621 -1.179 1.00 2.96 H new ATOM 0 HB3 ASN A 18 1.767 -15.625 -0.007 1.00 2.96 H new ATOM 0 HD21 ASN A 18 -1.341 -16.983 1.399 1.00 4.54 H new ATOM 0 HD22 ASN A 18 0.284 -16.487 1.880 1.00 4.54 H new ATOM 297 N GLU A 19 2.742 -13.491 2.562 1.00 1.96 N ATOM 298 CA GLU A 19 3.359 -13.740 3.848 1.00 1.70 C ATOM 299 C GLU A 19 2.516 -12.951 4.858 1.00 2.02 C ATOM 300 O GLU A 19 2.879 -11.848 5.265 1.00 2.94 O ATOM 301 CB GLU A 19 4.827 -13.286 3.779 1.00 1.67 C ATOM 302 CG GLU A 19 5.812 -14.455 3.825 1.00 1.63 C ATOM 303 CD GLU A 19 5.645 -15.274 5.083 1.00 2.76 C ATOM 304 OE1 GLU A 19 5.807 -14.717 6.189 1.00 3.79 O ATOM 305 OE2 GLU A 19 5.293 -16.460 4.931 1.00 3.50 O ATOM 0 H GLU A 19 3.215 -12.776 2.010 1.00 1.96 H new ATOM 0 HA GLU A 19 3.382 -14.789 4.142 1.00 1.70 H new ATOM 0 HB2 GLU A 19 4.985 -12.720 2.861 1.00 1.67 H new ATOM 0 HB3 GLU A 19 5.033 -12.610 4.609 1.00 1.67 H new ATOM 0 HG2 GLU A 19 5.663 -15.092 2.953 1.00 1.63 H new ATOM 0 HG3 GLU A 19 6.832 -14.074 3.771 1.00 1.63 H new ATOM 312 N GLY A 20 1.319 -13.461 5.156 1.00 1.96 N ATOM 313 CA GLY A 20 0.319 -12.776 5.962 1.00 2.43 C ATOM 314 C GLY A 20 0.176 -11.319 5.528 1.00 1.89 C ATOM 315 O GLY A 20 0.132 -10.409 6.361 1.00 3.04 O ATOM 0 H GLY A 20 1.016 -14.381 4.835 1.00 1.96 H new ATOM 0 HA2 GLY A 20 -0.641 -13.284 5.867 1.00 2.43 H new ATOM 0 HA3 GLY A 20 0.601 -12.821 7.014 1.00 2.43 H new ATOM 319 N GLY A 21 0.124 -11.101 4.216 1.00 1.19 N ATOM 320 CA GLY A 21 0.163 -9.783 3.618 1.00 1.12 C ATOM 321 C GLY A 21 -0.409 -9.843 2.211 1.00 1.22 C ATOM 322 O GLY A 21 0.141 -10.502 1.326 1.00 1.79 O ATOM 0 H GLY A 21 0.052 -11.854 3.532 1.00 1.19 H new ATOM 0 HA2 GLY A 21 -0.409 -9.081 4.224 1.00 1.12 H new ATOM 0 HA3 GLY A 21 1.189 -9.416 3.589 1.00 1.12 H new ATOM 326 N GLU A 22 -1.507 -9.119 2.028 1.00 0.99 N ATOM 327 CA GLU A 22 -2.105 -8.830 0.734 1.00 1.04 C ATOM 328 C GLU A 22 -1.329 -7.648 0.152 1.00 0.87 C ATOM 329 O GLU A 22 -0.477 -7.076 0.838 1.00 0.85 O ATOM 330 CB GLU A 22 -3.605 -8.527 0.930 1.00 1.29 C ATOM 331 CG GLU A 22 -4.513 -9.350 0.004 1.00 1.94 C ATOM 332 CD GLU A 22 -4.813 -8.633 -1.291 1.00 2.63 C ATOM 333 OE1 GLU A 22 -3.894 -8.408 -2.103 1.00 4.05 O ATOM 334 OE2 GLU A 22 -5.988 -8.260 -1.490 1.00 2.92 O ATOM 0 H GLU A 22 -2.022 -8.704 2.805 1.00 0.99 H new ATOM 0 HA GLU A 22 -2.047 -9.669 0.041 1.00 1.04 H new ATOM 0 HB2 GLU A 22 -3.877 -8.726 1.966 1.00 1.29 H new ATOM 0 HB3 GLU A 22 -3.781 -7.466 0.752 1.00 1.29 H new ATOM 0 HG2 GLU A 22 -4.035 -10.305 -0.214 1.00 1.94 H new ATOM 0 HG3 GLU A 22 -5.448 -9.572 0.519 1.00 1.94 H new ATOM 341 N ARG A 23 -1.602 -7.274 -1.094 1.00 0.87 N ATOM 342 CA ARG A 23 -0.938 -6.146 -1.731 1.00 0.77 C ATOM 343 C ARG A 23 -1.747 -4.872 -1.506 1.00 0.69 C ATOM 344 O ARG A 23 -2.937 -4.936 -1.204 1.00 0.88 O ATOM 345 CB ARG A 23 -0.780 -6.376 -3.242 1.00 0.96 C ATOM 346 CG ARG A 23 0.592 -5.886 -3.731 1.00 1.29 C ATOM 347 CD ARG A 23 0.848 -6.068 -5.238 1.00 1.97 C ATOM 348 NE ARG A 23 -0.240 -6.805 -5.901 1.00 2.14 N ATOM 349 CZ ARG A 23 -0.089 -7.900 -6.653 1.00 2.67 C ATOM 350 NH1 ARG A 23 1.066 -8.135 -7.281 1.00 2.77 N ATOM 351 NH2 ARG A 23 -1.090 -8.775 -6.712 1.00 4.12 N ATOM 0 H ARG A 23 -2.287 -7.743 -1.687 1.00 0.87 H new ATOM 0 HA ARG A 23 0.051 -6.046 -1.285 1.00 0.77 H new ATOM 0 HB2 ARG A 23 -0.893 -7.437 -3.466 1.00 0.96 H new ATOM 0 HB3 ARG A 23 -1.570 -5.851 -3.778 1.00 0.96 H new ATOM 0 HG2 ARG A 23 0.692 -4.829 -3.486 1.00 1.29 H new ATOM 0 HG3 ARG A 23 1.368 -6.416 -3.179 1.00 1.29 H new ATOM 0 HD2 ARG A 23 0.961 -5.090 -5.706 1.00 1.97 H new ATOM 0 HD3 ARG A 23 1.787 -6.601 -5.384 1.00 1.97 H new ATOM 0 HE ARG A 23 -1.188 -6.451 -5.776 1.00 2.14 H new ATOM 0 HH11 ARG A 23 1.840 -7.477 -7.188 1.00 2.77 H new ATOM 0 HH12 ARG A 23 1.174 -8.972 -7.853 1.00 2.77 H new ATOM 0 HH21 ARG A 23 -1.949 -8.603 -6.190 1.00 4.12 H new ATOM 0 HH22 ARG A 23 -0.998 -9.618 -7.279 1.00 4.12 H new ATOM 365 N ALA A 24 -1.122 -3.723 -1.739 1.00 0.78 N ATOM 366 CA ALA A 24 -1.772 -2.428 -1.727 1.00 0.81 C ATOM 367 C ALA A 24 -0.938 -1.466 -2.556 1.00 0.79 C ATOM 368 O ALA A 24 0.182 -1.803 -2.948 1.00 0.91 O ATOM 369 CB ALA A 24 -1.899 -1.909 -0.297 1.00 0.88 C ATOM 0 H ALA A 24 -0.125 -3.671 -1.946 1.00 0.78 H new ATOM 0 HA ALA A 24 -2.774 -2.515 -2.147 1.00 0.81 H new ATOM 0 HB1 ALA A 24 -2.389 -0.936 -0.305 1.00 0.88 H new ATOM 0 HB2 ALA A 24 -2.491 -2.609 0.293 1.00 0.88 H new ATOM 0 HB3 ALA A 24 -0.907 -1.812 0.144 1.00 0.88 H new ATOM 375 N TYR A 25 -1.493 -0.281 -2.802 1.00 0.72 N ATOM 376 CA TYR A 25 -0.906 0.765 -3.616 1.00 0.70 C ATOM 377 C TYR A 25 -0.882 2.038 -2.780 1.00 0.67 C ATOM 378 O TYR A 25 -1.925 2.448 -2.268 1.00 0.67 O ATOM 379 CB TYR A 25 -1.774 0.906 -4.868 1.00 0.66 C ATOM 380 CG TYR A 25 -1.741 -0.360 -5.705 1.00 0.65 C ATOM 381 CD1 TYR A 25 -0.540 -0.762 -6.318 1.00 0.67 C ATOM 382 CD2 TYR A 25 -2.829 -1.252 -5.665 1.00 0.89 C ATOM 383 CE1 TYR A 25 -0.444 -2.028 -6.922 1.00 0.84 C ATOM 384 CE2 TYR A 25 -2.710 -2.538 -6.217 1.00 0.90 C ATOM 385 CZ TYR A 25 -1.517 -2.927 -6.841 1.00 0.86 C ATOM 386 OH TYR A 25 -1.405 -4.177 -7.372 1.00 1.17 O ATOM 0 H TYR A 25 -2.402 -0.019 -2.421 1.00 0.72 H new ATOM 0 HA TYR A 25 0.115 0.545 -3.928 1.00 0.70 H new ATOM 0 HB2 TYR A 25 -2.801 1.127 -4.578 1.00 0.66 H new ATOM 0 HB3 TYR A 25 -1.423 1.748 -5.464 1.00 0.66 H new ATOM 0 HD1 TYR A 25 0.310 -0.096 -6.325 1.00 0.67 H new ATOM 0 HD2 TYR A 25 -3.759 -0.946 -5.208 1.00 0.89 H new ATOM 0 HE1 TYR A 25 0.456 -2.308 -7.448 1.00 0.84 H new ATOM 0 HE2 TYR A 25 -3.539 -3.228 -6.160 1.00 0.90 H new ATOM 0 HH TYR A 25 -2.240 -4.670 -7.227 1.00 1.17 H new ATOM 396 N PHE A 26 0.305 2.612 -2.589 1.00 0.68 N ATOM 397 CA PHE A 26 0.571 3.716 -1.667 1.00 0.62 C ATOM 398 C PHE A 26 1.519 4.702 -2.343 1.00 0.59 C ATOM 399 O PHE A 26 2.154 4.370 -3.335 1.00 0.75 O ATOM 400 CB PHE A 26 1.188 3.197 -0.360 1.00 0.82 C ATOM 401 CG PHE A 26 0.199 2.771 0.714 1.00 0.90 C ATOM 402 CD1 PHE A 26 -0.739 1.747 0.483 1.00 1.48 C ATOM 403 CD2 PHE A 26 0.352 3.266 2.019 1.00 1.35 C ATOM 404 CE1 PHE A 26 -1.513 1.245 1.539 1.00 1.53 C ATOM 405 CE2 PHE A 26 -0.290 2.639 3.094 1.00 1.45 C ATOM 406 CZ PHE A 26 -1.292 1.700 2.842 1.00 1.11 C ATOM 0 H PHE A 26 1.140 2.310 -3.091 1.00 0.68 H new ATOM 0 HA PHE A 26 -0.367 4.214 -1.419 1.00 0.62 H new ATOM 0 HB2 PHE A 26 1.829 2.347 -0.595 1.00 0.82 H new ATOM 0 HB3 PHE A 26 1.830 3.976 0.052 1.00 0.82 H new ATOM 0 HD1 PHE A 26 -0.863 1.346 -0.512 1.00 1.48 H new ATOM 0 HD2 PHE A 26 0.968 4.135 2.195 1.00 1.35 H new ATOM 0 HE1 PHE A 26 -2.279 0.508 1.346 1.00 1.53 H new ATOM 0 HE2 PHE A 26 -0.012 2.880 4.110 1.00 1.45 H new ATOM 0 HZ PHE A 26 -1.897 1.325 3.654 1.00 1.11 H new ATOM 416 N ARG A 27 1.611 5.931 -1.845 1.00 0.69 N ATOM 417 CA ARG A 27 2.443 6.972 -2.418 1.00 0.73 C ATOM 418 C ARG A 27 3.932 6.601 -2.298 1.00 1.03 C ATOM 419 O ARG A 27 4.419 6.301 -1.209 1.00 1.58 O ATOM 420 CB ARG A 27 2.055 8.307 -1.741 1.00 1.24 C ATOM 421 CG ARG A 27 3.140 9.384 -1.760 1.00 1.99 C ATOM 422 CD ARG A 27 2.670 10.730 -1.198 1.00 2.30 C ATOM 423 NE ARG A 27 1.961 11.544 -2.199 1.00 2.73 N ATOM 424 CZ ARG A 27 2.536 12.491 -2.958 1.00 3.08 C ATOM 425 NH1 ARG A 27 3.866 12.619 -2.992 1.00 3.28 N ATOM 426 NH2 ARG A 27 1.766 13.307 -3.676 1.00 4.20 N ATOM 0 H ARG A 27 1.098 6.232 -1.016 1.00 0.69 H new ATOM 0 HA ARG A 27 2.275 7.084 -3.489 1.00 0.73 H new ATOM 0 HB2 ARG A 27 1.166 8.701 -2.233 1.00 1.24 H new ATOM 0 HB3 ARG A 27 1.783 8.105 -0.705 1.00 1.24 H new ATOM 0 HG2 ARG A 27 3.997 9.037 -1.183 1.00 1.99 H new ATOM 0 HG3 ARG A 27 3.483 9.526 -2.785 1.00 1.99 H new ATOM 0 HD2 ARG A 27 2.013 10.555 -0.346 1.00 2.30 H new ATOM 0 HD3 ARG A 27 3.531 11.286 -0.827 1.00 2.30 H new ATOM 0 HE ARG A 27 0.963 11.377 -2.325 1.00 2.73 H new ATOM 0 HH11 ARG A 27 4.453 11.995 -2.439 1.00 3.28 H new ATOM 0 HH12 ARG A 27 4.294 13.341 -3.571 1.00 3.28 H new ATOM 0 HH21 ARG A 27 0.751 13.209 -3.646 1.00 4.20 H new ATOM 0 HH22 ARG A 27 2.191 14.030 -4.256 1.00 4.20 H new ATOM 440 N ASN A 28 4.652 6.638 -3.426 1.00 1.33 N ATOM 441 CA ASN A 28 6.119 6.674 -3.455 1.00 1.84 C ATOM 442 C ASN A 28 6.615 8.041 -2.957 1.00 1.55 C ATOM 443 O ASN A 28 5.829 8.866 -2.509 1.00 1.77 O ATOM 444 CB ASN A 28 6.629 6.450 -4.895 1.00 2.75 C ATOM 445 CG ASN A 28 6.725 7.746 -5.695 1.00 3.00 C ATOM 446 OD1 ASN A 28 7.766 8.095 -6.241 1.00 3.16 O ATOM 447 ND2 ASN A 28 5.671 8.543 -5.692 1.00 4.12 N ATOM 0 H ASN A 28 4.228 6.644 -4.354 1.00 1.33 H new ATOM 0 HA ASN A 28 6.500 5.884 -2.808 1.00 1.84 H new ATOM 0 HB2 ASN A 28 7.610 5.977 -4.859 1.00 2.75 H new ATOM 0 HB3 ASN A 28 5.961 5.759 -5.409 1.00 2.75 H new ATOM 0 HD21 ASN A 28 5.720 9.455 -6.146 1.00 4.12 H new ATOM 0 HD22 ASN A 28 4.808 8.246 -5.236 1.00 4.12 H new ATOM 454 N GLY A 29 7.887 8.362 -3.177 1.00 2.01 N ATOM 455 CA GLY A 29 8.341 9.743 -3.138 1.00 2.15 C ATOM 456 C GLY A 29 7.441 10.710 -3.933 1.00 2.50 C ATOM 457 O GLY A 29 6.684 11.483 -3.340 1.00 3.85 O ATOM 0 H GLY A 29 8.619 7.683 -3.384 1.00 2.01 H new ATOM 0 HA2 GLY A 29 8.387 10.073 -2.100 1.00 2.15 H new ATOM 0 HA3 GLY A 29 9.355 9.795 -3.534 1.00 2.15 H new ATOM 461 N LYS A 30 7.513 10.693 -5.270 1.00 2.31 N ATOM 462 CA LYS A 30 6.913 11.701 -6.141 1.00 3.38 C ATOM 463 C LYS A 30 6.378 11.114 -7.456 1.00 2.53 C ATOM 464 O LYS A 30 5.297 11.499 -7.902 1.00 3.61 O ATOM 465 CB LYS A 30 7.944 12.818 -6.389 1.00 4.90 C ATOM 466 CG LYS A 30 7.729 14.019 -5.461 1.00 6.90 C ATOM 467 CD LYS A 30 6.901 15.128 -6.127 1.00 9.17 C ATOM 468 CE LYS A 30 5.577 14.613 -6.709 1.00 10.29 C ATOM 469 NZ LYS A 30 4.846 15.637 -7.469 1.00 12.00 N ATOM 0 H LYS A 30 8.002 9.960 -5.784 1.00 2.31 H new ATOM 0 HA LYS A 30 6.039 12.115 -5.638 1.00 3.38 H new ATOM 0 HB2 LYS A 30 8.949 12.422 -6.242 1.00 4.90 H new ATOM 0 HB3 LYS A 30 7.880 13.146 -7.426 1.00 4.90 H new ATOM 0 HG2 LYS A 30 7.225 13.688 -4.553 1.00 6.90 H new ATOM 0 HG3 LYS A 30 8.696 14.421 -5.161 1.00 6.90 H new ATOM 0 HD2 LYS A 30 6.692 15.908 -5.395 1.00 9.17 H new ATOM 0 HD3 LYS A 30 7.489 15.586 -6.923 1.00 9.17 H new ATOM 0 HE2 LYS A 30 5.779 13.762 -7.359 1.00 10.29 H new ATOM 0 HE3 LYS A 30 4.946 14.252 -5.897 1.00 10.29 H new ATOM 0 HZ1 LYS A 30 3.962 15.231 -7.837 1.00 12.00 H new ATOM 0 HZ2 LYS A 30 4.625 16.440 -6.846 1.00 12.00 H new ATOM 0 HZ3 LYS A 30 5.433 15.965 -8.263 1.00 12.00 H new ATOM 483 N GLY A 31 7.092 10.171 -8.068 1.00 1.55 N ATOM 484 CA GLY A 31 6.734 9.645 -9.375 1.00 1.92 C ATOM 485 C GLY A 31 5.319 9.087 -9.450 1.00 1.46 C ATOM 486 O GLY A 31 4.532 9.506 -10.297 1.00 1.96 O ATOM 0 H GLY A 31 7.933 9.754 -7.669 1.00 1.55 H new ATOM 0 HA2 GLY A 31 6.841 10.437 -10.116 1.00 1.92 H new ATOM 0 HA3 GLY A 31 7.439 8.858 -9.645 1.00 1.92 H new ATOM 490 N GLY A 32 5.009 8.088 -8.631 1.00 1.20 N ATOM 491 CA GLY A 32 3.804 7.284 -8.813 1.00 1.08 C ATOM 492 C GLY A 32 3.402 6.576 -7.532 1.00 0.92 C ATOM 493 O GLY A 32 4.024 6.776 -6.496 1.00 1.11 O ATOM 0 H GLY A 32 5.578 7.814 -7.830 1.00 1.20 H new ATOM 0 HA2 GLY A 32 2.987 7.924 -9.147 1.00 1.08 H new ATOM 0 HA3 GLY A 32 3.973 6.547 -9.598 1.00 1.08 H new ATOM 497 N CYS A 33 2.366 5.746 -7.544 1.00 0.81 N ATOM 498 CA CYS A 33 2.141 4.965 -6.336 1.00 0.64 C ATOM 499 C CYS A 33 3.066 3.776 -6.420 1.00 0.77 C ATOM 500 O CYS A 33 3.161 3.155 -7.477 1.00 1.15 O ATOM 501 CB CYS A 33 0.694 4.549 -6.129 1.00 0.67 C ATOM 502 SG CYS A 33 -0.301 5.923 -5.520 1.00 0.80 S ATOM 0 H CYS A 33 1.713 5.601 -8.314 1.00 0.81 H new ATOM 0 HA CYS A 33 2.356 5.578 -5.461 1.00 0.64 H new ATOM 0 HB2 CYS A 33 0.280 4.186 -7.069 1.00 0.67 H new ATOM 0 HB3 CYS A 33 0.649 3.722 -5.420 1.00 0.67 H new ATOM 507 N ASP A 34 3.779 3.495 -5.341 1.00 0.90 N ATOM 508 CA ASP A 34 4.528 2.258 -5.196 1.00 1.16 C ATOM 509 C ASP A 34 3.586 1.201 -4.628 1.00 1.01 C ATOM 510 O ASP A 34 2.431 1.501 -4.315 1.00 1.55 O ATOM 511 CB ASP A 34 5.799 2.456 -4.348 1.00 1.69 C ATOM 512 CG ASP A 34 7.040 2.184 -5.170 1.00 2.36 C ATOM 513 OD1 ASP A 34 7.144 1.078 -5.738 1.00 3.14 O ATOM 514 OD2 ASP A 34 7.854 3.116 -5.347 1.00 3.24 O ATOM 0 H ASP A 34 3.854 4.121 -4.539 1.00 0.90 H new ATOM 0 HA ASP A 34 4.891 1.920 -6.167 1.00 1.16 H new ATOM 0 HB2 ASP A 34 5.829 3.475 -3.962 1.00 1.69 H new ATOM 0 HB3 ASP A 34 5.774 1.789 -3.486 1.00 1.69 H new ATOM 519 N SER A 35 4.075 -0.031 -4.528 1.00 1.20 N ATOM 520 CA SER A 35 3.285 -1.181 -4.124 1.00 1.09 C ATOM 521 C SER A 35 4.080 -1.982 -3.097 1.00 1.17 C ATOM 522 O SER A 35 5.308 -2.010 -3.177 1.00 1.78 O ATOM 523 CB SER A 35 2.973 -2.058 -5.348 1.00 1.11 C ATOM 524 OG SER A 35 2.981 -1.327 -6.571 1.00 1.92 O ATOM 0 H SER A 35 5.049 -0.258 -4.730 1.00 1.20 H new ATOM 0 HA SER A 35 2.344 -0.849 -3.686 1.00 1.09 H new ATOM 0 HB2 SER A 35 3.705 -2.864 -5.407 1.00 1.11 H new ATOM 0 HB3 SER A 35 1.996 -2.524 -5.215 1.00 1.11 H new ATOM 0 HG SER A 35 2.073 -1.293 -6.938 1.00 1.92 H new ATOM 530 N PHE A 36 3.409 -2.666 -2.175 1.00 0.95 N ATOM 531 CA PHE A 36 4.046 -3.479 -1.159 1.00 1.05 C ATOM 532 C PHE A 36 3.105 -4.542 -0.629 1.00 0.83 C ATOM 533 O PHE A 36 1.926 -4.565 -0.985 1.00 0.87 O ATOM 534 CB PHE A 36 4.533 -2.612 -0.001 1.00 1.48 C ATOM 535 CG PHE A 36 3.755 -1.390 0.417 1.00 0.89 C ATOM 536 CD1 PHE A 36 2.361 -1.287 0.285 1.00 1.74 C ATOM 537 CD2 PHE A 36 4.469 -0.367 1.068 1.00 1.16 C ATOM 538 CE1 PHE A 36 1.689 -0.255 0.950 1.00 2.58 C ATOM 539 CE2 PHE A 36 3.784 0.596 1.817 1.00 1.76 C ATOM 540 CZ PHE A 36 2.387 0.586 1.828 1.00 2.46 C ATOM 0 H PHE A 36 2.391 -2.667 -2.117 1.00 0.95 H new ATOM 0 HA PHE A 36 4.899 -3.971 -1.627 1.00 1.05 H new ATOM 0 HB2 PHE A 36 4.613 -3.258 0.873 1.00 1.48 H new ATOM 0 HB3 PHE A 36 5.542 -2.283 -0.247 1.00 1.48 H new ATOM 0 HD1 PHE A 36 1.815 -1.994 -0.321 1.00 1.74 H new ATOM 0 HD2 PHE A 36 5.545 -0.325 0.990 1.00 1.16 H new ATOM 0 HE1 PHE A 36 0.632 -0.106 0.787 1.00 2.58 H new ATOM 0 HE2 PHE A 36 4.329 1.339 2.380 1.00 1.76 H new ATOM 0 HZ PHE A 36 1.846 1.224 2.511 1.00 2.46 H new ATOM 550 N TRP A 37 3.648 -5.382 0.247 1.00 0.87 N ATOM 551 CA TRP A 37 2.976 -6.387 1.038 1.00 0.83 C ATOM 552 C TRP A 37 3.017 -5.929 2.493 1.00 0.75 C ATOM 553 O TRP A 37 3.930 -5.199 2.879 1.00 0.83 O ATOM 554 CB TRP A 37 3.737 -7.696 0.851 1.00 1.04 C ATOM 555 CG TRP A 37 4.012 -7.982 -0.589 1.00 1.43 C ATOM 556 CD1 TRP A 37 5.199 -7.843 -1.219 1.00 2.09 C ATOM 557 CD2 TRP A 37 3.048 -8.314 -1.619 1.00 1.66 C ATOM 558 NE1 TRP A 37 5.026 -8.052 -2.571 1.00 2.72 N ATOM 559 CE2 TRP A 37 3.712 -8.340 -2.877 1.00 2.49 C ATOM 560 CE3 TRP A 37 1.673 -8.617 -1.604 1.00 1.38 C ATOM 561 CZ2 TRP A 37 3.029 -8.633 -4.067 1.00 2.91 C ATOM 562 CZ3 TRP A 37 1.016 -9.017 -2.776 1.00 1.79 C ATOM 563 CH2 TRP A 37 1.694 -9.052 -4.001 1.00 2.58 C ATOM 0 H TRP A 37 4.651 -5.370 0.431 1.00 0.87 H new ATOM 0 HA TRP A 37 1.937 -6.531 0.741 1.00 0.83 H new ATOM 0 HB2 TRP A 37 4.679 -7.649 1.398 1.00 1.04 H new ATOM 0 HB3 TRP A 37 3.160 -8.515 1.280 1.00 1.04 H new ATOM 0 HD1 TRP A 37 6.137 -7.605 -0.739 1.00 2.09 H new ATOM 0 HE1 TRP A 37 5.777 -8.000 -3.260 1.00 2.72 H new ATOM 0 HE3 TRP A 37 1.119 -8.540 -0.680 1.00 1.38 H new ATOM 0 HZ2 TRP A 37 3.526 -8.537 -5.021 1.00 2.91 H new ATOM 0 HZ3 TRP A 37 -0.025 -9.301 -2.734 1.00 1.79 H new ATOM 0 HH2 TRP A 37 1.190 -9.400 -4.890 1.00 2.58 H new ATOM 574 N ILE A 38 2.013 -6.309 3.280 1.00 0.88 N ATOM 575 CA ILE A 38 1.842 -5.740 4.622 1.00 0.79 C ATOM 576 C ILE A 38 2.721 -6.435 5.668 1.00 1.08 C ATOM 577 O ILE A 38 3.150 -5.805 6.634 1.00 2.72 O ATOM 578 CB ILE A 38 0.354 -5.677 5.019 1.00 0.90 C ATOM 579 CG1 ILE A 38 -0.423 -5.174 3.801 1.00 0.94 C ATOM 580 CG2 ILE A 38 0.167 -4.678 6.169 1.00 0.98 C ATOM 581 CD1 ILE A 38 -1.829 -4.640 4.023 1.00 0.97 C ATOM 0 H ILE A 38 1.310 -7.001 3.019 1.00 0.88 H new ATOM 0 HA ILE A 38 2.197 -4.710 4.589 1.00 0.79 H new ATOM 0 HB ILE A 38 0.003 -6.659 5.337 1.00 0.90 H new ATOM 0 HG12 ILE A 38 0.164 -4.384 3.333 1.00 0.94 H new ATOM 0 HG13 ILE A 38 -0.486 -5.992 3.084 1.00 0.94 H new ATOM 0 HG21 ILE A 38 -0.886 -4.636 6.447 1.00 0.98 H new ATOM 0 HG22 ILE A 38 0.757 -4.998 7.028 1.00 0.98 H new ATOM 0 HG23 ILE A 38 0.498 -3.690 5.850 1.00 0.98 H new ATOM 0 HD11 ILE A 38 -2.252 -4.321 3.070 1.00 0.97 H new ATOM 0 HD12 ILE A 38 -2.452 -5.424 4.452 1.00 0.97 H new ATOM 0 HD13 ILE A 38 -1.792 -3.791 4.706 1.00 0.97 H new ATOM 593 N CYS A 39 2.994 -7.730 5.468 1.00 1.11 N ATOM 594 CA CYS A 39 3.699 -8.584 6.431 1.00 1.00 C ATOM 595 C CYS A 39 2.726 -8.928 7.567 1.00 1.11 C ATOM 596 O CYS A 39 1.751 -8.204 7.773 1.00 1.28 O ATOM 597 CB CYS A 39 5.015 -7.903 6.887 1.00 0.98 C ATOM 598 SG CYS A 39 6.538 -8.845 7.161 1.00 1.64 S ATOM 0 H CYS A 39 2.726 -8.223 4.616 1.00 1.11 H new ATOM 0 HA CYS A 39 4.013 -9.527 5.984 1.00 1.00 H new ATOM 0 HB2 CYS A 39 5.247 -7.139 6.145 1.00 0.98 H new ATOM 0 HB3 CYS A 39 4.794 -7.385 7.820 1.00 0.98 H new ATOM 603 N PRO A 40 2.895 -10.040 8.292 1.00 1.20 N ATOM 604 CA PRO A 40 1.949 -10.454 9.313 1.00 1.32 C ATOM 605 C PRO A 40 2.085 -9.562 10.545 1.00 1.32 C ATOM 606 O PRO A 40 1.192 -9.506 11.390 1.00 1.48 O ATOM 607 CB PRO A 40 2.335 -11.891 9.636 1.00 1.54 C ATOM 608 CG PRO A 40 3.846 -11.916 9.423 1.00 1.71 C ATOM 609 CD PRO A 40 4.055 -10.909 8.296 1.00 1.36 C ATOM 0 HA PRO A 40 0.913 -10.376 8.984 1.00 1.32 H new ATOM 0 HB2 PRO A 40 2.070 -12.156 10.660 1.00 1.54 H new ATOM 0 HB3 PRO A 40 1.827 -12.599 8.982 1.00 1.54 H new ATOM 0 HG2 PRO A 40 4.385 -11.628 10.326 1.00 1.71 H new ATOM 0 HG3 PRO A 40 4.197 -12.910 9.146 1.00 1.71 H new ATOM 0 HD2 PRO A 40 4.968 -10.335 8.455 1.00 1.36 H new ATOM 0 HD3 PRO A 40 4.161 -11.417 7.338 1.00 1.36 H new ATOM 617 N GLU A 41 3.235 -8.903 10.673 1.00 1.29 N ATOM 618 CA GLU A 41 3.559 -7.956 11.708 1.00 1.42 C ATOM 619 C GLU A 41 2.422 -6.956 11.907 1.00 1.26 C ATOM 620 O GLU A 41 1.853 -6.885 12.997 1.00 1.51 O ATOM 621 CB GLU A 41 4.870 -7.262 11.302 1.00 1.57 C ATOM 622 CG GLU A 41 6.012 -7.647 12.243 1.00 2.16 C ATOM 623 CD GLU A 41 5.753 -7.142 13.642 1.00 2.12 C ATOM 624 OE1 GLU A 41 5.720 -5.907 13.825 1.00 2.88 O ATOM 625 OE2 GLU A 41 5.566 -7.992 14.537 1.00 2.95 O ATOM 0 H GLU A 41 4.002 -9.032 10.013 1.00 1.29 H new ATOM 0 HA GLU A 41 3.691 -8.460 12.666 1.00 1.42 H new ATOM 0 HB2 GLU A 41 5.129 -7.537 10.280 1.00 1.57 H new ATOM 0 HB3 GLU A 41 4.732 -6.181 11.316 1.00 1.57 H new ATOM 0 HG2 GLU A 41 6.125 -8.731 12.259 1.00 2.16 H new ATOM 0 HG3 GLU A 41 6.950 -7.234 11.871 1.00 2.16 H new ATOM 632 N ASP A 42 2.082 -6.208 10.860 1.00 1.04 N ATOM 633 CA ASP A 42 1.098 -5.141 10.929 1.00 1.08 C ATOM 634 C ASP A 42 -0.165 -5.588 10.212 1.00 1.18 C ATOM 635 O ASP A 42 -0.147 -5.854 9.012 1.00 1.92 O ATOM 636 CB ASP A 42 1.635 -3.868 10.265 1.00 1.31 C ATOM 637 CG ASP A 42 2.679 -3.170 11.107 1.00 1.77 C ATOM 638 OD1 ASP A 42 2.288 -2.387 12.000 1.00 2.48 O ATOM 639 OD2 ASP A 42 3.880 -3.412 10.859 1.00 2.76 O ATOM 0 H ASP A 42 2.488 -6.330 9.932 1.00 1.04 H new ATOM 0 HA ASP A 42 0.882 -4.924 11.975 1.00 1.08 H new ATOM 0 HB2 ASP A 42 2.065 -4.122 9.296 1.00 1.31 H new ATOM 0 HB3 ASP A 42 0.808 -3.184 10.077 1.00 1.31 H new ATOM 644 N HIS A 43 -1.288 -5.627 10.916 1.00 1.15 N ATOM 645 CA HIS A 43 -2.600 -5.595 10.326 1.00 1.31 C ATOM 646 C HIS A 43 -3.032 -4.138 10.454 1.00 1.43 C ATOM 647 O HIS A 43 -3.841 -3.807 11.320 1.00 2.59 O ATOM 648 CB HIS A 43 -3.517 -6.530 11.122 1.00 1.63 C ATOM 649 CG HIS A 43 -3.112 -7.984 11.141 1.00 1.81 C ATOM 650 ND1 HIS A 43 -3.558 -8.931 12.037 1.00 2.53 N ATOM 651 CD2 HIS A 43 -2.194 -8.588 10.325 1.00 1.89 C ATOM 652 CE1 HIS A 43 -2.941 -10.088 11.736 1.00 3.02 C ATOM 653 NE2 HIS A 43 -2.101 -9.931 10.695 1.00 2.69 N ATOM 0 H HIS A 43 -1.302 -5.683 11.934 1.00 1.15 H new ATOM 0 HA HIS A 43 -2.631 -5.926 9.288 1.00 1.31 H new ATOM 0 HB2 HIS A 43 -3.566 -6.172 12.150 1.00 1.63 H new ATOM 0 HB3 HIS A 43 -4.524 -6.458 10.711 1.00 1.63 H new ATOM 0 HD2 HIS A 43 -1.638 -8.109 9.533 1.00 1.89 H new ATOM 0 HE1 HIS A 43 -3.098 -11.019 12.260 1.00 3.02 H new ATOM 0 HE2 HIS A 43 -1.516 -10.647 10.265 1.00 2.69 H new ATOM 661 N THR A 44 -2.471 -3.238 9.649 1.00 1.06 N ATOM 662 CA THR A 44 -2.586 -1.799 9.882 1.00 1.30 C ATOM 663 C THR A 44 -3.917 -1.253 9.338 1.00 1.49 C ATOM 664 O THR A 44 -3.972 -0.247 8.633 1.00 1.85 O ATOM 665 CB THR A 44 -1.329 -1.066 9.364 1.00 1.42 C ATOM 666 OG1 THR A 44 -1.419 0.325 9.584 1.00 1.76 O ATOM 667 CG2 THR A 44 -1.025 -1.314 7.882 1.00 1.36 C ATOM 0 H THR A 44 -1.927 -3.483 8.822 1.00 1.06 H new ATOM 0 HA THR A 44 -2.620 -1.604 10.954 1.00 1.30 H new ATOM 0 HB THR A 44 -0.506 -1.489 9.940 1.00 1.42 H new ATOM 0 HG1 THR A 44 -2.280 0.654 9.252 1.00 1.76 H new ATOM 0 HG21 THR A 44 -0.128 -0.764 7.598 1.00 1.36 H new ATOM 0 HG22 THR A 44 -0.865 -2.379 7.717 1.00 1.36 H new ATOM 0 HG23 THR A 44 -1.866 -0.975 7.276 1.00 1.36 H new ATOM 675 N GLY A 45 -5.015 -1.965 9.592 1.00 1.51 N ATOM 676 CA GLY A 45 -6.326 -1.713 9.018 1.00 1.85 C ATOM 677 C GLY A 45 -6.334 -2.234 7.586 1.00 1.67 C ATOM 678 O GLY A 45 -7.129 -3.098 7.224 1.00 2.22 O ATOM 0 H GLY A 45 -5.010 -2.762 10.228 1.00 1.51 H new ATOM 0 HA2 GLY A 45 -7.099 -2.208 9.606 1.00 1.85 H new ATOM 0 HA3 GLY A 45 -6.548 -0.646 9.034 1.00 1.85 H new ATOM 682 N ALA A 46 -5.388 -1.733 6.797 1.00 1.53 N ATOM 683 CA ALA A 46 -5.138 -2.092 5.416 1.00 1.43 C ATOM 684 C ALA A 46 -6.416 -1.966 4.582 1.00 1.14 C ATOM 685 O ALA A 46 -6.728 -2.781 3.718 1.00 1.51 O ATOM 686 CB ALA A 46 -4.463 -3.461 5.361 1.00 1.96 C ATOM 0 H ALA A 46 -4.738 -1.022 7.132 1.00 1.53 H new ATOM 0 HA ALA A 46 -4.440 -1.393 4.956 1.00 1.43 H new ATOM 0 HB1 ALA A 46 -4.274 -3.732 4.322 1.00 1.96 H new ATOM 0 HB2 ALA A 46 -3.518 -3.423 5.903 1.00 1.96 H new ATOM 0 HB3 ALA A 46 -5.114 -4.206 5.818 1.00 1.96 H new ATOM 692 N ASP A 47 -7.126 -0.873 4.834 1.00 1.11 N ATOM 693 CA ASP A 47 -8.365 -0.444 4.202 1.00 1.46 C ATOM 694 C ASP A 47 -7.990 0.500 3.052 1.00 1.72 C ATOM 695 O ASP A 47 -8.357 1.671 3.018 1.00 3.05 O ATOM 696 CB ASP A 47 -9.157 0.226 5.332 1.00 1.91 C ATOM 697 CG ASP A 47 -10.331 1.060 4.897 1.00 2.57 C ATOM 698 OD1 ASP A 47 -10.982 0.718 3.889 1.00 2.96 O ATOM 699 OD2 ASP A 47 -10.602 2.044 5.619 1.00 3.41 O ATOM 0 H ASP A 47 -6.823 -0.209 5.546 1.00 1.11 H new ATOM 0 HA ASP A 47 -8.971 -1.236 3.761 1.00 1.46 H new ATOM 0 HB2 ASP A 47 -9.516 -0.549 6.009 1.00 1.91 H new ATOM 0 HB3 ASP A 47 -8.477 0.858 5.903 1.00 1.91 H new ATOM 704 N TYR A 48 -7.105 0.030 2.177 1.00 1.06 N ATOM 705 CA TYR A 48 -6.290 0.884 1.315 1.00 0.95 C ATOM 706 C TYR A 48 -6.947 1.106 -0.055 1.00 0.92 C ATOM 707 O TYR A 48 -8.136 0.849 -0.250 1.00 1.16 O ATOM 708 CB TYR A 48 -4.869 0.286 1.255 1.00 0.97 C ATOM 709 CG TYR A 48 -4.839 -1.183 0.924 1.00 2.33 C ATOM 710 CD1 TYR A 48 -5.355 -1.633 -0.302 1.00 4.38 C ATOM 711 CD2 TYR A 48 -4.407 -2.112 1.888 1.00 2.45 C ATOM 712 CE1 TYR A 48 -5.619 -2.990 -0.490 1.00 5.93 C ATOM 713 CE2 TYR A 48 -4.652 -3.476 1.683 1.00 4.01 C ATOM 714 CZ TYR A 48 -5.306 -3.893 0.529 1.00 5.61 C ATOM 715 OH TYR A 48 -5.653 -5.205 0.394 1.00 7.24 O ATOM 0 H TYR A 48 -6.931 -0.966 2.044 1.00 1.06 H new ATOM 0 HA TYR A 48 -6.212 1.889 1.730 1.00 0.95 H new ATOM 0 HB2 TYR A 48 -4.288 0.829 0.509 1.00 0.97 H new ATOM 0 HB3 TYR A 48 -4.379 0.442 2.216 1.00 0.97 H new ATOM 0 HD1 TYR A 48 -5.547 -0.929 -1.099 1.00 4.38 H new ATOM 0 HD2 TYR A 48 -3.892 -1.777 2.776 1.00 2.45 H new ATOM 0 HE1 TYR A 48 -6.060 -3.338 -1.412 1.00 5.93 H new ATOM 0 HE2 TYR A 48 -4.334 -4.201 2.418 1.00 4.01 H new ATOM 0 HH TYR A 48 -5.364 -5.703 1.187 1.00 7.24 H new ATOM 725 N TYR A 49 -6.166 1.596 -1.016 1.00 0.82 N ATOM 726 CA TYR A 49 -6.568 1.804 -2.396 1.00 0.84 C ATOM 727 C TYR A 49 -6.300 0.518 -3.172 1.00 0.99 C ATOM 728 O TYR A 49 -5.144 0.158 -3.382 1.00 1.23 O ATOM 729 CB TYR A 49 -5.779 2.993 -2.943 1.00 0.78 C ATOM 730 CG TYR A 49 -6.120 4.286 -2.224 1.00 0.74 C ATOM 731 CD1 TYR A 49 -7.243 5.033 -2.624 1.00 0.96 C ATOM 732 CD2 TYR A 49 -5.455 4.625 -1.030 1.00 1.25 C ATOM 733 CE1 TYR A 49 -7.627 6.173 -1.904 1.00 1.01 C ATOM 734 CE2 TYR A 49 -5.879 5.733 -0.275 1.00 1.57 C ATOM 735 CZ TYR A 49 -6.931 6.533 -0.742 1.00 1.19 C ATOM 736 OH TYR A 49 -7.213 7.715 -0.129 1.00 1.46 O ATOM 0 H TYR A 49 -5.198 1.868 -0.842 1.00 0.82 H new ATOM 0 HA TYR A 49 -7.630 2.032 -2.488 1.00 0.84 H new ATOM 0 HB2 TYR A 49 -4.712 2.795 -2.845 1.00 0.78 H new ATOM 0 HB3 TYR A 49 -5.986 3.105 -4.007 1.00 0.78 H new ATOM 0 HD1 TYR A 49 -7.812 4.727 -3.490 1.00 0.96 H new ATOM 0 HD2 TYR A 49 -4.617 4.033 -0.693 1.00 1.25 H new ATOM 0 HE1 TYR A 49 -8.458 6.773 -2.244 1.00 1.01 H new ATOM 0 HE2 TYR A 49 -5.395 5.967 0.662 1.00 1.57 H new ATOM 0 HH TYR A 49 -7.052 7.631 0.834 1.00 1.46 H new ATOM 746 N SER A 50 -7.356 -0.215 -3.518 1.00 0.98 N ATOM 747 CA SER A 50 -7.252 -1.555 -4.070 1.00 1.05 C ATOM 748 C SER A 50 -6.757 -1.563 -5.519 1.00 1.11 C ATOM 749 O SER A 50 -5.927 -2.401 -5.869 1.00 1.16 O ATOM 750 CB SER A 50 -8.593 -2.273 -3.892 1.00 1.14 C ATOM 751 OG SER A 50 -9.670 -1.347 -3.961 1.00 1.23 O ATOM 0 H SER A 50 -8.317 0.113 -3.420 1.00 0.98 H new ATOM 0 HA SER A 50 -6.488 -2.104 -3.519 1.00 1.05 H new ATOM 0 HB2 SER A 50 -8.710 -3.033 -4.664 1.00 1.14 H new ATOM 0 HB3 SER A 50 -8.611 -2.789 -2.932 1.00 1.14 H new ATOM 0 HG SER A 50 -10.519 -1.823 -3.847 1.00 1.23 H new ATOM 757 N SER A 51 -7.264 -0.679 -6.379 1.00 1.39 N ATOM 758 CA SER A 51 -6.751 -0.541 -7.734 1.00 1.47 C ATOM 759 C SER A 51 -5.584 0.452 -7.739 1.00 1.24 C ATOM 760 O SER A 51 -5.628 1.475 -7.056 1.00 1.17 O ATOM 761 CB SER A 51 -7.893 -0.174 -8.691 1.00 1.66 C ATOM 762 OG SER A 51 -8.765 0.802 -8.150 1.00 1.73 O ATOM 0 H SER A 51 -8.033 -0.047 -6.156 1.00 1.39 H new ATOM 0 HA SER A 51 -6.351 -1.488 -8.097 1.00 1.47 H new ATOM 0 HB2 SER A 51 -7.473 0.197 -9.626 1.00 1.66 H new ATOM 0 HB3 SER A 51 -8.463 -1.071 -8.932 1.00 1.66 H new ATOM 0 HG SER A 51 -9.667 0.672 -8.511 1.00 1.73 H new ATOM 768 N TYR A 52 -4.546 0.180 -8.529 1.00 1.15 N ATOM 769 CA TYR A 52 -3.360 1.022 -8.627 1.00 0.96 C ATOM 770 C TYR A 52 -3.765 2.457 -8.939 1.00 0.76 C ATOM 771 O TYR A 52 -3.374 3.404 -8.255 1.00 0.67 O ATOM 772 CB TYR A 52 -2.433 0.471 -9.715 1.00 1.07 C ATOM 773 CG TYR A 52 -1.178 1.292 -9.931 1.00 1.06 C ATOM 774 CD1 TYR A 52 -1.203 2.450 -10.733 1.00 1.09 C ATOM 775 CD2 TYR A 52 0.020 0.908 -9.311 1.00 1.27 C ATOM 776 CE1 TYR A 52 -0.082 3.293 -10.783 1.00 1.27 C ATOM 777 CE2 TYR A 52 1.129 1.763 -9.339 1.00 1.40 C ATOM 778 CZ TYR A 52 1.057 2.988 -10.020 1.00 1.40 C ATOM 779 OH TYR A 52 2.020 3.935 -9.841 1.00 1.80 O ATOM 0 H TYR A 52 -4.507 -0.645 -9.127 1.00 1.15 H new ATOM 0 HA TYR A 52 -2.828 1.017 -7.676 1.00 0.96 H new ATOM 0 HB2 TYR A 52 -2.147 -0.548 -9.453 1.00 1.07 H new ATOM 0 HB3 TYR A 52 -2.984 0.416 -10.654 1.00 1.07 H new ATOM 0 HD1 TYR A 52 -2.085 2.689 -11.309 1.00 1.09 H new ATOM 0 HD2 TYR A 52 0.087 -0.047 -8.812 1.00 1.27 H new ATOM 0 HE1 TYR A 52 -0.095 4.174 -11.407 1.00 1.27 H new ATOM 0 HE2 TYR A 52 2.041 1.479 -8.836 1.00 1.40 H new ATOM 0 HH TYR A 52 2.584 3.688 -9.079 1.00 1.80 H new ATOM 789 N ARG A 53 -4.557 2.616 -9.999 1.00 0.85 N ATOM 790 CA ARG A 53 -5.016 3.926 -10.422 1.00 0.88 C ATOM 791 C ARG A 53 -5.768 4.653 -9.316 1.00 0.79 C ATOM 792 O ARG A 53 -5.728 5.878 -9.270 1.00 0.80 O ATOM 793 CB ARG A 53 -5.814 3.879 -11.725 1.00 1.22 C ATOM 794 CG ARG A 53 -6.843 2.758 -11.883 1.00 1.72 C ATOM 795 CD ARG A 53 -8.141 2.882 -11.075 1.00 2.97 C ATOM 796 NE ARG A 53 -9.109 1.892 -11.571 1.00 4.01 N ATOM 797 CZ ARG A 53 -10.369 1.736 -11.140 1.00 5.40 C ATOM 798 NH1 ARG A 53 -10.801 2.364 -10.051 1.00 6.28 N ATOM 799 NH2 ARG A 53 -11.204 0.960 -11.823 1.00 6.36 N ATOM 0 H ARG A 53 -4.892 1.846 -10.579 1.00 0.85 H new ATOM 0 HA ARG A 53 -4.120 4.510 -10.634 1.00 0.88 H new ATOM 0 HB2 ARG A 53 -6.334 4.831 -11.836 1.00 1.22 H new ATOM 0 HB3 ARG A 53 -5.106 3.805 -12.550 1.00 1.22 H new ATOM 0 HG2 ARG A 53 -7.107 2.687 -12.938 1.00 1.72 H new ATOM 0 HG3 ARG A 53 -6.363 1.818 -11.611 1.00 1.72 H new ATOM 0 HD2 ARG A 53 -7.943 2.717 -10.016 1.00 2.97 H new ATOM 0 HD3 ARG A 53 -8.549 3.888 -11.170 1.00 2.97 H new ATOM 0 HE ARG A 53 -8.792 1.266 -12.312 1.00 4.01 H new ATOM 0 HH11 ARG A 53 -10.171 2.975 -9.531 1.00 6.28 H new ATOM 0 HH12 ARG A 53 -11.762 2.235 -9.736 1.00 6.28 H new ATOM 0 HH21 ARG A 53 -10.885 0.488 -12.669 1.00 6.36 H new ATOM 0 HH22 ARG A 53 -12.164 0.836 -11.501 1.00 6.36 H new ATOM 813 N ASP A 54 -6.428 3.929 -8.415 1.00 0.78 N ATOM 814 CA ASP A 54 -7.079 4.577 -7.293 1.00 0.77 C ATOM 815 C ASP A 54 -6.082 5.246 -6.382 1.00 0.63 C ATOM 816 O ASP A 54 -6.298 6.397 -6.015 1.00 0.76 O ATOM 817 CB ASP A 54 -8.017 3.665 -6.503 1.00 0.98 C ATOM 818 CG ASP A 54 -9.436 3.913 -6.937 1.00 1.54 C ATOM 819 OD1 ASP A 54 -9.683 3.852 -8.159 1.00 2.18 O ATOM 820 OD2 ASP A 54 -10.200 4.340 -6.048 1.00 2.52 O ATOM 0 H ASP A 54 -6.522 2.914 -8.442 1.00 0.78 H new ATOM 0 HA ASP A 54 -7.714 5.344 -7.737 1.00 0.77 H new ATOM 0 HB2 ASP A 54 -7.752 2.621 -6.668 1.00 0.98 H new ATOM 0 HB3 ASP A 54 -7.913 3.855 -5.435 1.00 0.98 H new ATOM 825 N CYS A 55 -5.007 4.553 -6.013 1.00 0.50 N ATOM 826 CA CYS A 55 -3.958 5.208 -5.249 1.00 0.41 C ATOM 827 C CYS A 55 -3.419 6.386 -6.043 1.00 0.43 C ATOM 828 O CYS A 55 -3.293 7.500 -5.537 1.00 0.50 O ATOM 829 CB CYS A 55 -2.828 4.239 -4.943 1.00 0.39 C ATOM 830 SG CYS A 55 -1.488 5.047 -4.053 1.00 0.59 S ATOM 0 H CYS A 55 -4.845 3.568 -6.224 1.00 0.50 H new ATOM 0 HA CYS A 55 -4.378 5.557 -4.305 1.00 0.41 H new ATOM 0 HB2 CYS A 55 -3.211 3.408 -4.350 1.00 0.39 H new ATOM 0 HB3 CYS A 55 -2.446 3.818 -5.873 1.00 0.39 H new ATOM 835 N PHE A 56 -3.114 6.133 -7.315 1.00 0.47 N ATOM 836 CA PHE A 56 -2.463 7.111 -8.164 1.00 0.54 C ATOM 837 C PHE A 56 -3.278 8.402 -8.170 1.00 0.64 C ATOM 838 O PHE A 56 -2.758 9.470 -7.887 1.00 0.71 O ATOM 839 CB PHE A 56 -2.287 6.545 -9.575 1.00 0.63 C ATOM 840 CG PHE A 56 -1.250 7.296 -10.377 1.00 0.76 C ATOM 841 CD1 PHE A 56 -1.539 8.560 -10.924 1.00 1.30 C ATOM 842 CD2 PHE A 56 0.062 6.794 -10.430 1.00 0.80 C ATOM 843 CE1 PHE A 56 -0.509 9.326 -11.495 1.00 1.63 C ATOM 844 CE2 PHE A 56 1.067 7.518 -11.085 1.00 0.98 C ATOM 845 CZ PHE A 56 0.798 8.812 -11.550 1.00 1.38 C ATOM 0 H PHE A 56 -3.313 5.246 -7.778 1.00 0.47 H new ATOM 0 HA PHE A 56 -1.471 7.338 -7.775 1.00 0.54 H new ATOM 0 HB2 PHE A 56 -2.000 5.496 -9.508 1.00 0.63 H new ATOM 0 HB3 PHE A 56 -3.242 6.581 -10.099 1.00 0.63 H new ATOM 0 HD1 PHE A 56 -2.550 8.940 -10.905 1.00 1.30 H new ATOM 0 HD2 PHE A 56 0.296 5.848 -9.965 1.00 0.80 H new ATOM 0 HE1 PHE A 56 -0.721 10.308 -11.891 1.00 1.63 H new ATOM 0 HE2 PHE A 56 2.044 7.081 -11.231 1.00 0.98 H new ATOM 0 HZ PHE A 56 1.598 9.417 -11.952 1.00 1.38 H new ATOM 855 N ASN A 57 -4.571 8.307 -8.461 1.00 0.74 N ATOM 856 CA ASN A 57 -5.436 9.471 -8.578 1.00 0.91 C ATOM 857 C ASN A 57 -5.971 9.905 -7.215 1.00 0.94 C ATOM 858 O ASN A 57 -6.639 10.931 -7.106 1.00 1.26 O ATOM 859 CB ASN A 57 -6.565 9.192 -9.580 1.00 1.04 C ATOM 860 CG ASN A 57 -5.997 8.963 -10.976 1.00 1.82 C ATOM 861 OD1 ASN A 57 -5.750 9.905 -11.722 1.00 2.74 O ATOM 862 ND2 ASN A 57 -5.738 7.719 -11.362 1.00 2.19 N ATOM 0 H ASN A 57 -5.047 7.419 -8.622 1.00 0.74 H new ATOM 0 HA ASN A 57 -4.848 10.305 -8.961 1.00 0.91 H new ATOM 0 HB2 ASN A 57 -7.132 8.316 -9.264 1.00 1.04 H new ATOM 0 HB3 ASN A 57 -7.260 10.032 -9.597 1.00 1.04 H new ATOM 0 HD21 ASN A 57 -5.332 7.544 -12.281 1.00 2.19 H new ATOM 0 HD22 ASN A 57 -5.945 6.938 -10.739 1.00 2.19 H new ATOM 869 N ALA A 58 -5.698 9.146 -6.153 1.00 0.85 N ATOM 870 CA ALA A 58 -5.906 9.617 -4.797 1.00 1.01 C ATOM 871 C ALA A 58 -4.771 10.545 -4.388 1.00 0.96 C ATOM 872 O ALA A 58 -5.018 11.478 -3.621 1.00 1.18 O ATOM 873 CB ALA A 58 -6.013 8.448 -3.815 1.00 1.12 C ATOM 0 H ALA A 58 -5.330 8.197 -6.214 1.00 0.85 H new ATOM 0 HA ALA A 58 -6.847 10.167 -4.769 1.00 1.01 H new ATOM 0 HB1 ALA A 58 -6.169 8.833 -2.807 1.00 1.12 H new ATOM 0 HB2 ALA A 58 -6.854 7.813 -4.095 1.00 1.12 H new ATOM 0 HB3 ALA A 58 -5.093 7.864 -3.843 1.00 1.12 H new ATOM 879 N CYS A 59 -3.537 10.254 -4.812 1.00 0.82 N ATOM 880 CA CYS A 59 -2.347 10.744 -4.118 1.00 0.90 C ATOM 881 C CYS A 59 -1.331 11.458 -5.004 1.00 0.93 C ATOM 882 O CYS A 59 -0.584 12.299 -4.507 1.00 1.08 O ATOM 883 CB CYS A 59 -1.654 9.575 -3.413 1.00 0.97 C ATOM 884 SG CYS A 59 -2.687 8.720 -2.208 1.00 2.08 S ATOM 0 H CYS A 59 -3.339 9.682 -5.633 1.00 0.82 H new ATOM 0 HA CYS A 59 -2.709 11.492 -3.412 1.00 0.90 H new ATOM 0 HB2 CYS A 59 -1.322 8.858 -4.164 1.00 0.97 H new ATOM 0 HB3 CYS A 59 -0.761 9.947 -2.910 1.00 0.97 H new ATOM 889 N ILE A 60 -1.213 11.093 -6.275 1.00 0.95 N ATOM 890 CA ILE A 60 -0.116 11.528 -7.132 1.00 1.12 C ATOM 891 C ILE A 60 -0.576 12.730 -7.954 1.00 1.34 C ATOM 892 O ILE A 60 -1.423 13.460 -7.404 1.00 1.94 O ATOM 893 CB ILE A 60 0.385 10.346 -7.989 1.00 1.05 C ATOM 894 CG1 ILE A 60 0.766 9.126 -7.131 1.00 0.96 C ATOM 895 CG2 ILE A 60 1.579 10.735 -8.873 1.00 1.25 C ATOM 896 CD1 ILE A 60 2.018 9.336 -6.271 1.00 1.16 C ATOM 0 H ILE A 60 -1.881 10.482 -6.744 1.00 0.95 H new ATOM 0 HA ILE A 60 0.739 11.853 -6.539 1.00 1.12 H new ATOM 0 HB ILE A 60 -0.453 10.075 -8.631 1.00 1.05 H new ATOM 0 HG12 ILE A 60 -0.072 8.876 -6.480 1.00 0.96 H new ATOM 0 HG13 ILE A 60 0.927 8.270 -7.786 1.00 0.96 H new ATOM 0 HG21 ILE A 60 1.896 9.871 -9.457 1.00 1.25 H new ATOM 0 HG22 ILE A 60 1.286 11.541 -9.546 1.00 1.25 H new ATOM 0 HG23 ILE A 60 2.404 11.070 -8.244 1.00 1.25 H new ATOM 0 HD11 ILE A 60 2.220 8.432 -5.696 1.00 1.16 H new ATOM 0 HD12 ILE A 60 2.870 9.555 -6.915 1.00 1.16 H new ATOM 0 HD13 ILE A 60 1.855 10.171 -5.589 1.00 1.16 H new