USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 410 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 40 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 49 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 41 CYS SG : rot -159:sc= 0.00994 USER MOD Set 2.2: A 46 CYS SG : rot 120:sc= -2.65 USER MOD Set 2.3: A 59 HIS : no HD1:sc= -1.32 K(o=-4.4,f=-6.2!) USER MOD Set 2.4: A 63 HIS : no HE2:sc= -0.448 X(o=-4.4,f=-4.6) USER MOD Set 3.1: A 27 HIS : no HD1:sc= -4.47! C(o=-4.5!,f=-8.9!) USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 4.1: A 10 CYS SG : rot 137:sc= 0.209 USER MOD Set 4.2: A 15 CYS SG : rot -177:sc= -2.2 USER MOD Set 4.3: A 28 HIS : no HE2:sc= -0.919 K(o=-3.2,f=-4.6!) USER MOD Set 4.4: A 33 HIS : no HD1:sc= -0.273 K(o=-3.2,f=-5.7) USER MOD Single : A 8 MET CE :methyl -110:sc= -0.664 (180deg=-3.31) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.141 K(o=-0.14,f=-1.9!) USER MOD Single : A 23 GLN : amide:sc= -0.111 K(o=-0.11,f=-1) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 143:sc= -0.445 (180deg=-1.92!) USER MOD Single : A 30 LYS NZ :NH3+ -157:sc= -0.0584 (180deg=-0.379) USER MOD Single : A 32 GLN : amide:sc= -0.0331 K(o=-0.033,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -0.0448 X(o=-0.045,f=-0.31) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.162 X(o=-0.16,f=-0.032) USER MOD Single : A 57 LYS NZ :NH3+ 164:sc= -1.1 (180deg=-1.68) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -179:sc= 0.0261 (180deg=0.0253) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -28.281 -5.941 0.797 1.00 0.00 N ATOM 60 CA GLY A 7 -27.421 -4.789 0.601 1.00 0.00 C ATOM 61 C GLY A 7 -25.988 -5.179 0.300 1.00 0.00 C ATOM 62 O GLY A 7 -25.594 -6.327 0.503 1.00 0.00 O ATOM 0 HA2 GLY A 7 -27.810 -4.185 -0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.444 -4.166 1.495 1.00 0.00 H new ATOM 66 N MET A 8 -25.206 -4.222 -0.189 1.00 0.00 N ATOM 67 CA MET A 8 -23.808 -4.472 -0.520 1.00 0.00 C ATOM 68 C MET A 8 -22.882 -3.650 0.371 1.00 0.00 C ATOM 69 O MET A 8 -23.058 -2.443 0.544 1.00 0.00 O ATOM 70 CB MET A 8 -23.543 -4.144 -1.991 1.00 0.00 C ATOM 71 CG MET A 8 -24.430 -4.916 -2.954 1.00 0.00 C ATOM 72 SD MET A 8 -26.063 -4.175 -3.141 1.00 0.00 S ATOM 73 CE MET A 8 -25.639 -2.607 -3.894 1.00 0.00 C ATOM 0 H MET A 8 -25.517 -3.266 -0.365 1.00 0.00 H new ATOM 0 HA MET A 8 -23.604 -5.529 -0.348 1.00 0.00 H new ATOM 0 HB2 MET A 8 -23.692 -3.076 -2.149 1.00 0.00 H new ATOM 0 HB3 MET A 8 -22.499 -4.358 -2.220 1.00 0.00 H new ATOM 0 HG2 MET A 8 -23.944 -4.966 -3.929 1.00 0.00 H new ATOM 0 HG3 MET A 8 -24.539 -5.941 -2.599 1.00 0.00 H new ATOM 0 HE1 MET A 8 -25.812 -1.802 -3.180 1.00 0.00 H new ATOM 0 HE2 MET A 8 -24.588 -2.615 -4.184 1.00 0.00 H new ATOM 0 HE3 MET A 8 -26.258 -2.448 -4.777 1.00 0.00 H new ATOM 83 N PRO A 9 -21.873 -4.315 0.952 1.00 0.00 N ATOM 84 CA PRO A 9 -20.900 -3.665 1.834 1.00 0.00 C ATOM 85 C PRO A 9 -19.972 -2.720 1.078 1.00 0.00 C ATOM 86 O PRO A 9 -19.853 -2.797 -0.145 1.00 0.00 O ATOM 87 CB PRO A 9 -20.109 -4.839 2.416 1.00 0.00 C ATOM 88 CG PRO A 9 -20.241 -5.924 1.404 1.00 0.00 C ATOM 89 CD PRO A 9 -21.603 -5.754 0.790 1.00 0.00 C ATOM 0 HA PRO A 9 -21.385 -3.044 2.588 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -19.064 -4.572 2.576 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -20.511 -5.147 3.381 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -19.460 -5.849 0.648 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -20.142 -6.905 1.869 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -21.610 -6.049 -0.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -22.351 -6.363 1.297 1.00 0.00 H new ATOM 97 N CYS A 10 -19.316 -1.828 1.813 1.00 0.00 N ATOM 98 CA CYS A 10 -18.398 -0.868 1.213 1.00 0.00 C ATOM 99 C CYS A 10 -17.050 -1.518 0.913 1.00 0.00 C ATOM 100 O CYS A 10 -16.450 -2.154 1.779 1.00 0.00 O ATOM 101 CB CYS A 10 -18.203 0.332 2.141 1.00 0.00 C ATOM 102 SG CYS A 10 -17.033 1.578 1.511 1.00 0.00 S ATOM 0 H CYS A 10 -19.404 -1.750 2.826 1.00 0.00 H new ATOM 0 HA CYS A 10 -18.833 -0.525 0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -19.169 0.808 2.309 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -17.851 -0.025 3.109 1.00 0.00 H new ATOM 0 HG CYS A 10 -17.517 2.768 1.711 1.00 0.00 H new ATOM 107 N ASP A 11 -16.581 -1.352 -0.318 1.00 0.00 N ATOM 108 CA ASP A 11 -15.303 -1.920 -0.732 1.00 0.00 C ATOM 109 C ASP A 11 -14.188 -1.505 0.222 1.00 0.00 C ATOM 110 O ASP A 11 -13.349 -2.320 0.606 1.00 0.00 O ATOM 111 CB ASP A 11 -14.962 -1.480 -2.157 1.00 0.00 C ATOM 112 CG ASP A 11 -15.630 -2.346 -3.206 1.00 0.00 C ATOM 113 OD1 ASP A 11 -15.618 -3.585 -3.048 1.00 0.00 O ATOM 114 OD2 ASP A 11 -16.165 -1.786 -4.185 1.00 0.00 O ATOM 0 H ASP A 11 -17.066 -0.829 -1.047 1.00 0.00 H new ATOM 0 HA ASP A 11 -15.392 -3.006 -0.707 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -15.268 -0.443 -2.297 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -13.881 -1.515 -2.296 1.00 0.00 H new ATOM 119 N PHE A 12 -14.185 -0.231 0.602 1.00 0.00 N ATOM 120 CA PHE A 12 -13.173 0.294 1.510 1.00 0.00 C ATOM 121 C PHE A 12 -13.127 -0.518 2.802 1.00 0.00 C ATOM 122 O PHE A 12 -14.139 -0.718 3.475 1.00 0.00 O ATOM 123 CB PHE A 12 -13.454 1.764 1.828 1.00 0.00 C ATOM 124 CG PHE A 12 -12.247 2.514 2.312 1.00 0.00 C ATOM 125 CD1 PHE A 12 -11.719 2.267 3.570 1.00 0.00 C ATOM 126 CD2 PHE A 12 -11.639 3.467 1.510 1.00 0.00 C ATOM 127 CE1 PHE A 12 -10.609 2.957 4.018 1.00 0.00 C ATOM 128 CE2 PHE A 12 -10.528 4.160 1.953 1.00 0.00 C ATOM 129 CZ PHE A 12 -10.012 3.904 3.208 1.00 0.00 C ATOM 0 H PHE A 12 -14.873 0.457 0.295 1.00 0.00 H new ATOM 0 HA PHE A 12 -12.204 0.216 1.017 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -13.841 2.253 0.934 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -14.235 1.820 2.586 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -12.181 1.527 4.207 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -12.038 3.671 0.527 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -10.208 2.756 5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -10.064 4.901 1.318 1.00 0.00 H new ATOM 0 HZ PHE A 12 -9.143 4.443 3.556 1.00 0.00 H new ATOM 139 N PRO A 13 -11.926 -0.997 3.157 1.00 0.00 N ATOM 140 CA PRO A 13 -11.719 -1.795 4.369 1.00 0.00 C ATOM 141 C PRO A 13 -11.874 -0.967 5.641 1.00 0.00 C ATOM 142 O PRO A 13 -11.268 0.094 5.780 1.00 0.00 O ATOM 143 CB PRO A 13 -10.278 -2.290 4.226 1.00 0.00 C ATOM 144 CG PRO A 13 -9.616 -1.283 3.350 1.00 0.00 C ATOM 145 CD PRO A 13 -10.677 -0.797 2.402 1.00 0.00 C ATOM 0 HA PRO A 13 -12.452 -2.596 4.460 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.784 -2.357 5.196 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -10.243 -3.285 3.782 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.212 -0.459 3.939 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.781 -1.727 2.807 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.531 0.250 2.137 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.675 -1.364 1.471 1.00 0.00 H new ATOM 153 N GLY A 14 -12.689 -1.461 6.568 1.00 0.00 N ATOM 154 CA GLY A 14 -12.908 -0.755 7.816 1.00 0.00 C ATOM 155 C GLY A 14 -14.246 -0.043 7.852 1.00 0.00 C ATOM 156 O GLY A 14 -14.993 -0.158 8.825 1.00 0.00 O ATOM 0 H GLY A 14 -13.202 -2.338 6.476 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.854 -1.462 8.644 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.109 -0.028 7.964 1.00 0.00 H new ATOM 160 N CYS A 15 -14.550 0.696 6.791 1.00 0.00 N ATOM 161 CA CYS A 15 -15.806 1.431 6.705 1.00 0.00 C ATOM 162 C CYS A 15 -16.939 0.652 7.367 1.00 0.00 C ATOM 163 O CYS A 15 -17.693 1.196 8.172 1.00 0.00 O ATOM 164 CB CYS A 15 -16.155 1.718 5.243 1.00 0.00 C ATOM 165 SG CYS A 15 -17.665 2.711 5.020 1.00 0.00 S ATOM 0 H CYS A 15 -13.943 0.802 5.978 1.00 0.00 H new ATOM 0 HA CYS A 15 -15.682 2.376 7.234 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -15.319 2.238 4.776 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -16.275 0.771 4.717 1.00 0.00 H new ATOM 0 HG CYS A 15 -17.915 2.842 3.751 1.00 0.00 H new ATOM 170 N GLY A 16 -17.052 -0.627 7.020 1.00 0.00 N ATOM 171 CA GLY A 16 -18.094 -1.460 7.589 1.00 0.00 C ATOM 172 C GLY A 16 -19.481 -0.895 7.355 1.00 0.00 C ATOM 173 O GLY A 16 -20.297 -0.832 8.275 1.00 0.00 O ATOM 0 H GLY A 16 -16.440 -1.100 6.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -18.034 -2.458 7.156 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -17.925 -1.567 8.660 1.00 0.00 H new ATOM 177 N ARG A 17 -19.749 -0.480 6.121 1.00 0.00 N ATOM 178 CA ARG A 17 -21.046 0.086 5.770 1.00 0.00 C ATOM 179 C ARG A 17 -21.687 -0.692 4.625 1.00 0.00 C ATOM 180 O ARG A 17 -20.992 -1.276 3.793 1.00 0.00 O ATOM 181 CB ARG A 17 -20.895 1.558 5.379 1.00 0.00 C ATOM 182 CG ARG A 17 -20.727 2.490 6.567 1.00 0.00 C ATOM 183 CD ARG A 17 -21.485 3.793 6.364 1.00 0.00 C ATOM 184 NE ARG A 17 -22.840 3.728 6.903 1.00 0.00 N ATOM 185 CZ ARG A 17 -23.477 4.773 7.420 1.00 0.00 C ATOM 186 NH1 ARG A 17 -22.884 5.957 7.467 1.00 0.00 N ATOM 187 NH2 ARG A 17 -24.710 4.634 7.891 1.00 0.00 N ATOM 0 H ARG A 17 -19.085 -0.525 5.348 1.00 0.00 H new ATOM 0 HA ARG A 17 -21.694 0.013 6.643 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -20.033 1.664 4.721 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -21.771 1.865 4.808 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -21.084 1.997 7.471 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -19.669 2.703 6.717 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -20.942 4.607 6.845 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -21.529 4.025 5.300 1.00 0.00 H new ATOM 0 HE ARG A 17 -23.325 2.831 6.882 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -21.937 6.068 7.106 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -23.375 6.758 7.864 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -25.170 3.724 7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -25.198 5.437 8.288 1.00 0.00 H new ATOM 201 N ILE A 18 -23.015 -0.697 4.591 1.00 0.00 N ATOM 202 CA ILE A 18 -23.750 -1.404 3.549 1.00 0.00 C ATOM 203 C ILE A 18 -24.834 -0.518 2.944 1.00 0.00 C ATOM 204 O ILE A 18 -25.389 0.350 3.617 1.00 0.00 O ATOM 205 CB ILE A 18 -24.398 -2.691 4.091 1.00 0.00 C ATOM 206 CG1 ILE A 18 -23.332 -3.614 4.685 1.00 0.00 C ATOM 207 CG2 ILE A 18 -25.167 -3.402 2.988 1.00 0.00 C ATOM 208 CD1 ILE A 18 -23.905 -4.765 5.481 1.00 0.00 C ATOM 0 H ILE A 18 -23.604 -0.219 5.273 1.00 0.00 H new ATOM 0 HA ILE A 18 -23.027 -1.669 2.777 1.00 0.00 H new ATOM 0 HB ILE A 18 -25.099 -2.422 4.881 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -22.717 -4.012 3.878 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -22.675 -3.029 5.329 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -25.619 -4.310 3.387 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -25.948 -2.744 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -24.485 -3.662 2.178 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -23.092 -5.377 5.872 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -24.497 -4.376 6.309 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -24.540 -5.373 4.836 1.00 0.00 H new ATOM 220 N PHE A 19 -25.131 -0.745 1.669 1.00 0.00 N ATOM 221 CA PHE A 19 -26.150 0.032 0.972 1.00 0.00 C ATOM 222 C PHE A 19 -26.996 -0.864 0.072 1.00 0.00 C ATOM 223 O PHE A 19 -26.467 -1.649 -0.715 1.00 0.00 O ATOM 224 CB PHE A 19 -25.498 1.138 0.140 1.00 0.00 C ATOM 225 CG PHE A 19 -24.464 1.925 0.894 1.00 0.00 C ATOM 226 CD1 PHE A 19 -23.193 1.410 1.095 1.00 0.00 C ATOM 227 CD2 PHE A 19 -24.763 3.179 1.402 1.00 0.00 C ATOM 228 CE1 PHE A 19 -22.240 2.131 1.789 1.00 0.00 C ATOM 229 CE2 PHE A 19 -23.814 3.905 2.097 1.00 0.00 C ATOM 230 CZ PHE A 19 -22.551 3.381 2.290 1.00 0.00 C ATOM 0 H PHE A 19 -24.681 -1.460 1.097 1.00 0.00 H new ATOM 0 HA PHE A 19 -26.801 0.485 1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -25.034 0.694 -0.741 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -26.272 1.818 -0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -22.945 0.434 0.705 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -25.749 3.594 1.253 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -21.253 1.718 1.940 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -24.060 4.881 2.489 1.00 0.00 H new ATOM 0 HZ PHE A 19 -21.808 3.947 2.832 1.00 0.00 H new ATOM 240 N SER A 20 -28.314 -0.741 0.196 1.00 0.00 N ATOM 241 CA SER A 20 -29.235 -1.543 -0.602 1.00 0.00 C ATOM 242 C SER A 20 -28.964 -1.359 -2.092 1.00 0.00 C ATOM 243 O SER A 20 -28.648 -2.315 -2.799 1.00 0.00 O ATOM 244 CB SER A 20 -30.682 -1.162 -0.284 1.00 0.00 C ATOM 245 OG SER A 20 -31.592 -2.044 -0.918 1.00 0.00 O ATOM 0 H SER A 20 -28.768 -0.094 0.841 1.00 0.00 H new ATOM 0 HA SER A 20 -29.079 -2.592 -0.349 1.00 0.00 H new ATOM 0 HB2 SER A 20 -30.839 -1.186 0.794 1.00 0.00 H new ATOM 0 HB3 SER A 20 -30.873 -0.140 -0.612 1.00 0.00 H new ATOM 0 HG SER A 20 -32.510 -1.781 -0.698 1.00 0.00 H new ATOM 251 N ASN A 21 -29.090 -0.122 -2.562 1.00 0.00 N ATOM 252 CA ASN A 21 -28.859 0.189 -3.968 1.00 0.00 C ATOM 253 C ASN A 21 -27.395 0.538 -4.215 1.00 0.00 C ATOM 254 O ASN A 21 -26.678 0.938 -3.298 1.00 0.00 O ATOM 255 CB ASN A 21 -29.753 1.350 -4.408 1.00 0.00 C ATOM 256 CG ASN A 21 -30.081 1.299 -5.888 1.00 0.00 C ATOM 257 OD1 ASN A 21 -30.054 0.233 -6.504 1.00 0.00 O ATOM 258 ND2 ASN A 21 -30.393 2.453 -6.465 1.00 0.00 N ATOM 0 H ASN A 21 -29.351 0.681 -1.990 1.00 0.00 H new ATOM 0 HA ASN A 21 -29.107 -0.695 -4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -30.679 1.330 -3.833 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -29.257 2.293 -4.181 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -30.623 2.481 -7.458 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -30.403 3.312 -5.915 1.00 0.00 H new ATOM 265 N ARG A 22 -26.957 0.383 -5.460 1.00 0.00 N ATOM 266 CA ARG A 22 -25.579 0.680 -5.828 1.00 0.00 C ATOM 267 C ARG A 22 -25.372 2.183 -5.994 1.00 0.00 C ATOM 268 O ARG A 22 -24.435 2.755 -5.439 1.00 0.00 O ATOM 269 CB ARG A 22 -25.207 -0.042 -7.125 1.00 0.00 C ATOM 270 CG ARG A 22 -24.638 -1.434 -6.904 1.00 0.00 C ATOM 271 CD ARG A 22 -23.676 -1.825 -8.015 1.00 0.00 C ATOM 272 NE ARG A 22 -24.378 -2.270 -9.216 1.00 0.00 N ATOM 273 CZ ARG A 22 -23.835 -2.268 -10.428 1.00 0.00 C ATOM 274 NH1 ARG A 22 -22.590 -1.847 -10.600 1.00 0.00 N ATOM 275 NH2 ARG A 22 -24.538 -2.688 -11.472 1.00 0.00 N ATOM 0 H ARG A 22 -27.537 0.053 -6.231 1.00 0.00 H new ATOM 0 HA ARG A 22 -24.932 0.327 -5.025 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -26.092 -0.116 -7.757 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -24.477 0.558 -7.669 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -24.121 -1.469 -5.945 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -25.452 -2.157 -6.854 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -23.041 -0.974 -8.261 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -23.020 -2.621 -7.663 1.00 0.00 H new ATOM 0 HE ARG A 22 -25.338 -2.600 -9.119 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.046 -1.523 -9.800 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -22.176 -1.847 -11.532 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -25.496 -3.013 -11.344 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.120 -2.686 -12.402 1.00 0.00 H new ATOM 289 N GLN A 23 -26.255 2.815 -6.762 1.00 0.00 N ATOM 290 CA GLN A 23 -26.168 4.251 -7.001 1.00 0.00 C ATOM 291 C GLN A 23 -25.710 4.985 -5.746 1.00 0.00 C ATOM 292 O GLN A 23 -24.834 5.849 -5.804 1.00 0.00 O ATOM 293 CB GLN A 23 -27.522 4.795 -7.459 1.00 0.00 C ATOM 294 CG GLN A 23 -27.485 6.263 -7.855 1.00 0.00 C ATOM 295 CD GLN A 23 -28.566 6.625 -8.855 1.00 0.00 C ATOM 296 OE1 GLN A 23 -28.891 5.840 -9.747 1.00 0.00 O ATOM 297 NE2 GLN A 23 -29.130 7.818 -8.712 1.00 0.00 N ATOM 0 H GLN A 23 -27.037 2.356 -7.228 1.00 0.00 H new ATOM 0 HA GLN A 23 -25.432 4.419 -7.787 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -27.872 4.207 -8.307 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -28.248 4.662 -6.657 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -27.599 6.879 -6.963 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -26.509 6.496 -8.280 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -28.830 8.437 -7.959 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -29.863 8.116 -9.355 1.00 0.00 H new ATOM 306 N TYR A 24 -26.307 4.637 -4.611 1.00 0.00 N ATOM 307 CA TYR A 24 -25.961 5.265 -3.342 1.00 0.00 C ATOM 308 C TYR A 24 -24.532 4.921 -2.934 1.00 0.00 C ATOM 309 O TYR A 24 -23.701 5.807 -2.732 1.00 0.00 O ATOM 310 CB TYR A 24 -26.936 4.824 -2.249 1.00 0.00 C ATOM 311 CG TYR A 24 -28.317 5.423 -2.390 1.00 0.00 C ATOM 312 CD1 TYR A 24 -29.172 5.014 -3.406 1.00 0.00 C ATOM 313 CD2 TYR A 24 -28.767 6.397 -1.508 1.00 0.00 C ATOM 314 CE1 TYR A 24 -30.435 5.559 -3.540 1.00 0.00 C ATOM 315 CE2 TYR A 24 -30.028 6.947 -1.633 1.00 0.00 C ATOM 316 CZ TYR A 24 -30.858 6.525 -2.651 1.00 0.00 C ATOM 317 OH TYR A 24 -32.115 7.070 -2.780 1.00 0.00 O ATOM 0 H TYR A 24 -27.033 3.923 -4.544 1.00 0.00 H new ATOM 0 HA TYR A 24 -26.032 6.345 -3.469 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -27.018 3.737 -2.264 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.527 5.100 -1.277 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -28.844 4.257 -4.103 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -28.120 6.730 -0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -31.087 5.230 -4.336 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -30.362 7.703 -0.938 1.00 0.00 H new ATOM 0 HH TYR A 24 -32.257 7.735 -2.074 1.00 0.00 H new ATOM 327 N LEU A 25 -24.253 3.627 -2.816 1.00 0.00 N ATOM 328 CA LEU A 25 -22.925 3.163 -2.433 1.00 0.00 C ATOM 329 C LEU A 25 -21.841 3.955 -3.158 1.00 0.00 C ATOM 330 O LEU A 25 -20.901 4.450 -2.538 1.00 0.00 O ATOM 331 CB LEU A 25 -22.775 1.672 -2.742 1.00 0.00 C ATOM 332 CG LEU A 25 -21.343 1.142 -2.815 1.00 0.00 C ATOM 333 CD1 LEU A 25 -20.731 1.064 -1.425 1.00 0.00 C ATOM 334 CD2 LEU A 25 -21.312 -0.221 -3.490 1.00 0.00 C ATOM 0 H LEU A 25 -24.929 2.881 -2.980 1.00 0.00 H new ATOM 0 HA LEU A 25 -22.808 3.319 -1.361 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -23.311 1.108 -1.979 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -23.266 1.468 -3.694 1.00 0.00 H new ATOM 0 HG LEU A 25 -20.750 1.835 -3.413 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -19.712 0.685 -1.497 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -20.718 2.058 -0.977 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -21.325 0.394 -0.803 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -20.285 -0.582 -3.533 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -21.920 -0.923 -2.920 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -21.709 -0.135 -4.501 1.00 0.00 H new ATOM 346 N ASN A 26 -21.982 4.073 -4.474 1.00 0.00 N ATOM 347 CA ASN A 26 -21.016 4.807 -5.283 1.00 0.00 C ATOM 348 C ASN A 26 -20.831 6.227 -4.755 1.00 0.00 C ATOM 349 O ASN A 26 -19.724 6.625 -4.390 1.00 0.00 O ATOM 350 CB ASN A 26 -21.471 4.850 -6.743 1.00 0.00 C ATOM 351 CG ASN A 26 -20.493 5.594 -7.632 1.00 0.00 C ATOM 352 OD1 ASN A 26 -19.470 5.045 -8.043 1.00 0.00 O ATOM 353 ND2 ASN A 26 -20.803 6.850 -7.932 1.00 0.00 N ATOM 0 H ASN A 26 -22.756 3.670 -5.003 1.00 0.00 H new ATOM 0 HA ASN A 26 -20.059 4.288 -5.222 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -21.592 3.832 -7.113 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -22.448 5.329 -6.802 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -20.183 7.401 -8.526 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -21.662 7.264 -7.569 1.00 0.00 H new ATOM 360 N HIS A 27 -21.921 6.985 -4.717 1.00 0.00 N ATOM 361 CA HIS A 27 -21.880 8.360 -4.232 1.00 0.00 C ATOM 362 C HIS A 27 -21.105 8.450 -2.920 1.00 0.00 C ATOM 363 O HIS A 27 -20.360 9.404 -2.691 1.00 0.00 O ATOM 364 CB HIS A 27 -23.297 8.898 -4.038 1.00 0.00 C ATOM 365 CG HIS A 27 -23.382 10.393 -4.083 1.00 0.00 C ATOM 366 ND1 HIS A 27 -23.487 11.106 -5.258 1.00 0.00 N ATOM 367 CD2 HIS A 27 -23.379 11.310 -3.087 1.00 0.00 C ATOM 368 CE1 HIS A 27 -23.542 12.397 -4.984 1.00 0.00 C ATOM 369 NE2 HIS A 27 -23.479 12.548 -3.673 1.00 0.00 N ATOM 0 H HIS A 27 -22.844 6.671 -5.016 1.00 0.00 H new ATOM 0 HA HIS A 27 -21.369 8.967 -4.979 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -23.944 8.482 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -23.681 8.549 -3.079 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -23.311 11.106 -2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -23.624 13.194 -5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -23.501 13.439 -3.177 1.00 0.00 H new ATOM 377 N HIS A 28 -21.286 7.452 -2.061 1.00 0.00 N ATOM 378 CA HIS A 28 -20.604 7.419 -0.772 1.00 0.00 C ATOM 379 C HIS A 28 -19.128 7.079 -0.948 1.00 0.00 C ATOM 380 O HIS A 28 -18.260 7.693 -0.327 1.00 0.00 O ATOM 381 CB HIS A 28 -21.268 6.399 0.153 1.00 0.00 C ATOM 382 CG HIS A 28 -20.328 5.794 1.150 1.00 0.00 C ATOM 383 ND1 HIS A 28 -20.087 6.347 2.390 1.00 0.00 N ATOM 384 CD2 HIS A 28 -19.569 4.675 1.085 1.00 0.00 C ATOM 385 CE1 HIS A 28 -19.218 5.596 3.043 1.00 0.00 C ATOM 386 NE2 HIS A 28 -18.889 4.574 2.273 1.00 0.00 N ATOM 0 H HIS A 28 -21.899 6.655 -2.234 1.00 0.00 H new ATOM 0 HA HIS A 28 -20.679 8.409 -0.322 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -22.087 6.883 0.685 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -21.705 5.604 -0.451 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -20.513 7.202 2.747 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.510 3.989 0.253 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -18.841 5.785 4.037 1.00 0.00 H new ATOM 394 N LYS A 29 -18.849 6.095 -1.797 1.00 0.00 N ATOM 395 CA LYS A 29 -17.477 5.673 -2.055 1.00 0.00 C ATOM 396 C LYS A 29 -16.647 6.826 -2.608 1.00 0.00 C ATOM 397 O LYS A 29 -15.419 6.820 -2.520 1.00 0.00 O ATOM 398 CB LYS A 29 -17.460 4.500 -3.038 1.00 0.00 C ATOM 399 CG LYS A 29 -17.973 3.200 -2.443 1.00 0.00 C ATOM 400 CD LYS A 29 -17.290 1.994 -3.067 1.00 0.00 C ATOM 401 CE LYS A 29 -17.880 1.662 -4.429 1.00 0.00 C ATOM 402 NZ LYS A 29 -17.476 2.653 -5.465 1.00 0.00 N ATOM 0 H LYS A 29 -19.555 5.575 -2.318 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.037 5.354 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -18.066 4.756 -3.907 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.441 4.350 -3.394 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -17.803 3.199 -1.366 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -19.050 3.129 -2.595 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -16.223 2.192 -3.170 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -17.392 1.134 -2.405 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -17.556 0.667 -4.732 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -18.967 1.635 -4.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.319 2.165 -6.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -18.229 3.362 -5.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -16.598 3.125 -5.170 1.00 0.00 H new ATOM 416 N LYS A 30 -17.325 7.817 -3.177 1.00 0.00 N ATOM 417 CA LYS A 30 -16.652 8.980 -3.743 1.00 0.00 C ATOM 418 C LYS A 30 -16.653 10.143 -2.756 1.00 0.00 C ATOM 419 O LYS A 30 -15.607 10.723 -2.464 1.00 0.00 O ATOM 420 CB LYS A 30 -17.330 9.404 -5.047 1.00 0.00 C ATOM 421 CG LYS A 30 -16.412 10.159 -5.993 1.00 0.00 C ATOM 422 CD LYS A 30 -17.189 11.121 -6.875 1.00 0.00 C ATOM 423 CE LYS A 30 -17.700 10.435 -8.133 1.00 0.00 C ATOM 424 NZ LYS A 30 -16.589 10.064 -9.053 1.00 0.00 N ATOM 0 H LYS A 30 -18.342 7.838 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 30 -15.618 8.704 -3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -17.710 8.517 -5.554 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -18.191 10.030 -4.812 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.669 10.711 -5.417 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -15.869 9.450 -6.617 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -18.030 11.531 -6.316 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -16.550 11.960 -7.151 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -18.258 9.540 -7.857 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -18.395 11.096 -8.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -16.957 9.970 -10.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -15.858 10.804 -9.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -16.175 9.159 -8.750 1.00 0.00 H new ATOM 438 N TYR A 31 -17.832 10.478 -2.244 1.00 0.00 N ATOM 439 CA TYR A 31 -17.969 11.572 -1.290 1.00 0.00 C ATOM 440 C TYR A 31 -17.151 11.302 -0.031 1.00 0.00 C ATOM 441 O TYR A 31 -16.221 12.043 0.287 1.00 0.00 O ATOM 442 CB TYR A 31 -19.440 11.775 -0.923 1.00 0.00 C ATOM 443 CG TYR A 31 -20.170 12.723 -1.848 1.00 0.00 C ATOM 444 CD1 TYR A 31 -20.118 12.558 -3.226 1.00 0.00 C ATOM 445 CD2 TYR A 31 -20.912 13.783 -1.343 1.00 0.00 C ATOM 446 CE1 TYR A 31 -20.782 13.421 -4.075 1.00 0.00 C ATOM 447 CE2 TYR A 31 -21.582 14.651 -2.184 1.00 0.00 C ATOM 448 CZ TYR A 31 -21.513 14.466 -3.549 1.00 0.00 C ATOM 449 OH TYR A 31 -22.178 15.328 -4.391 1.00 0.00 O ATOM 0 H TYR A 31 -18.707 10.007 -2.474 1.00 0.00 H new ATOM 0 HA TYR A 31 -17.590 12.480 -1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -19.945 10.809 -0.934 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -19.502 12.156 0.096 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -19.548 11.740 -3.641 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -20.966 13.931 -0.275 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -20.729 13.279 -5.144 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -22.156 15.469 -1.775 1.00 0.00 H new ATOM 0 HH TYR A 31 -22.645 16.007 -3.861 1.00 0.00 H new ATOM 459 N GLN A 32 -17.505 10.237 0.680 1.00 0.00 N ATOM 460 CA GLN A 32 -16.805 9.869 1.905 1.00 0.00 C ATOM 461 C GLN A 32 -15.349 9.519 1.615 1.00 0.00 C ATOM 462 O GLN A 32 -14.432 10.203 2.071 1.00 0.00 O ATOM 463 CB GLN A 32 -17.501 8.686 2.580 1.00 0.00 C ATOM 464 CG GLN A 32 -18.609 9.098 3.536 1.00 0.00 C ATOM 465 CD GLN A 32 -18.077 9.622 4.855 1.00 0.00 C ATOM 466 OE1 GLN A 32 -17.033 9.179 5.336 1.00 0.00 O ATOM 467 NE2 GLN A 32 -18.793 10.569 5.449 1.00 0.00 N ATOM 0 H GLN A 32 -18.272 9.614 0.429 1.00 0.00 H new ATOM 0 HA GLN A 32 -16.827 10.726 2.578 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -17.918 8.034 1.812 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -16.760 8.102 3.126 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -19.223 9.866 3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -19.258 8.243 3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -19.652 10.907 5.015 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -18.484 10.959 6.340 1.00 0.00 H new ATOM 476 N HIS A 33 -15.143 8.449 0.853 1.00 0.00 N ATOM 477 CA HIS A 33 -13.798 8.008 0.502 1.00 0.00 C ATOM 478 C HIS A 33 -13.308 8.710 -0.761 1.00 0.00 C ATOM 479 O HIS A 33 -13.698 8.351 -1.873 1.00 0.00 O ATOM 480 CB HIS A 33 -13.771 6.493 0.300 1.00 0.00 C ATOM 481 CG HIS A 33 -14.375 5.727 1.436 1.00 0.00 C ATOM 482 ND1 HIS A 33 -13.726 5.523 2.635 1.00 0.00 N ATOM 483 CD2 HIS A 33 -15.577 5.115 1.552 1.00 0.00 C ATOM 484 CE1 HIS A 33 -14.501 4.817 3.439 1.00 0.00 C ATOM 485 NE2 HIS A 33 -15.631 4.557 2.805 1.00 0.00 N ATOM 0 H HIS A 33 -15.890 7.872 0.467 1.00 0.00 H new ATOM 0 HA HIS A 33 -13.131 8.269 1.324 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -14.305 6.247 -0.618 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -12.739 6.171 0.164 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -16.350 5.074 0.799 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -14.253 4.506 4.443 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -16.416 4.028 3.185 1.00 0.00 H new ATOM 579 N PHE A 39 -2.311 11.840 -1.897 1.00 0.00 N ATOM 580 CA PHE A 39 -1.388 11.724 -3.021 1.00 0.00 C ATOM 581 C PHE A 39 -1.551 10.378 -3.721 1.00 0.00 C ATOM 582 O PHE A 39 -1.780 9.354 -3.076 1.00 0.00 O ATOM 583 CB PHE A 39 0.055 11.891 -2.542 1.00 0.00 C ATOM 584 CG PHE A 39 0.472 13.326 -2.385 1.00 0.00 C ATOM 585 CD1 PHE A 39 0.139 14.037 -1.244 1.00 0.00 C ATOM 586 CD2 PHE A 39 1.198 13.962 -3.379 1.00 0.00 C ATOM 587 CE1 PHE A 39 0.521 15.357 -1.098 1.00 0.00 C ATOM 588 CE2 PHE A 39 1.583 15.282 -3.239 1.00 0.00 C ATOM 589 CZ PHE A 39 1.245 15.980 -2.096 1.00 0.00 C ATOM 0 HA PHE A 39 -1.621 12.515 -3.734 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.174 11.380 -1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.724 11.402 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.425 13.554 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 39 1.466 13.420 -4.274 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.254 15.901 -0.204 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.147 15.767 -4.022 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.546 17.011 -1.983 1.00 0.00 H new ATOM 599 N SER A 40 -1.432 10.388 -5.045 1.00 0.00 N ATOM 600 CA SER A 40 -1.570 9.169 -5.834 1.00 0.00 C ATOM 601 C SER A 40 -0.395 9.008 -6.794 1.00 0.00 C ATOM 602 O SER A 40 0.226 9.989 -7.204 1.00 0.00 O ATOM 603 CB SER A 40 -2.884 9.189 -6.617 1.00 0.00 C ATOM 604 OG SER A 40 -3.975 8.820 -5.791 1.00 0.00 O ATOM 0 H SER A 40 -1.240 11.226 -5.594 1.00 0.00 H new ATOM 0 HA SER A 40 -1.577 8.321 -5.149 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.053 10.186 -7.025 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.817 8.506 -7.464 1.00 0.00 H new ATOM 0 HG SER A 40 -4.803 8.842 -6.314 1.00 0.00 H new ATOM 610 N CYS A 41 -0.096 7.763 -7.148 1.00 0.00 N ATOM 611 CA CYS A 41 1.004 7.470 -8.059 1.00 0.00 C ATOM 612 C CYS A 41 0.615 7.785 -9.501 1.00 0.00 C ATOM 613 O CYS A 41 -0.434 7.368 -9.992 1.00 0.00 O ATOM 614 CB CYS A 41 1.415 6.001 -7.940 1.00 0.00 C ATOM 615 SG CYS A 41 2.927 5.575 -8.863 1.00 0.00 S ATOM 0 H CYS A 41 -0.600 6.940 -6.818 1.00 0.00 H new ATOM 0 HA CYS A 41 1.849 8.101 -7.783 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.565 5.761 -6.887 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.596 5.376 -8.296 1.00 0.00 H new ATOM 0 HG CYS A 41 2.958 4.293 -9.078 1.00 0.00 H new ATOM 620 N PRO A 42 1.480 8.539 -10.195 1.00 0.00 N ATOM 621 CA PRO A 42 1.249 8.927 -11.590 1.00 0.00 C ATOM 622 C PRO A 42 1.360 7.744 -12.546 1.00 0.00 C ATOM 623 O PRO A 42 1.096 7.874 -13.741 1.00 0.00 O ATOM 624 CB PRO A 42 2.361 9.943 -11.865 1.00 0.00 C ATOM 625 CG PRO A 42 3.442 9.590 -10.903 1.00 0.00 C ATOM 626 CD PRO A 42 2.750 9.071 -9.673 1.00 0.00 C ATOM 0 HA PRO A 42 0.245 9.323 -11.742 1.00 0.00 H new ATOM 0 HB2 PRO A 42 2.711 9.878 -12.895 1.00 0.00 H new ATOM 0 HB3 PRO A 42 2.012 10.964 -11.711 1.00 0.00 H new ATOM 0 HG2 PRO A 42 4.107 8.836 -11.324 1.00 0.00 H new ATOM 0 HG3 PRO A 42 4.055 10.460 -10.668 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.337 8.297 -9.178 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.584 9.862 -8.941 1.00 0.00 H new ATOM 634 N GLU A 43 1.752 6.592 -12.012 1.00 0.00 N ATOM 635 CA GLU A 43 1.898 5.386 -12.820 1.00 0.00 C ATOM 636 C GLU A 43 0.641 4.525 -12.744 1.00 0.00 C ATOM 637 O GLU A 43 0.220 4.089 -11.672 1.00 0.00 O ATOM 638 CB GLU A 43 3.112 4.578 -12.356 1.00 0.00 C ATOM 639 CG GLU A 43 3.562 3.527 -13.356 1.00 0.00 C ATOM 640 CD GLU A 43 4.532 4.076 -14.383 1.00 0.00 C ATOM 641 OE1 GLU A 43 4.067 4.639 -15.396 1.00 0.00 O ATOM 642 OE2 GLU A 43 5.756 3.943 -14.175 1.00 0.00 O ATOM 0 H GLU A 43 1.974 6.468 -11.024 1.00 0.00 H new ATOM 0 HA GLU A 43 2.047 5.690 -13.856 1.00 0.00 H new ATOM 0 HB2 GLU A 43 3.939 5.261 -12.162 1.00 0.00 H new ATOM 0 HB3 GLU A 43 2.873 4.090 -11.411 1.00 0.00 H new ATOM 0 HG2 GLU A 43 4.033 2.701 -12.822 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.689 3.120 -13.867 1.00 0.00 H new ATOM 649 N PRO A 44 0.025 4.274 -13.909 1.00 0.00 N ATOM 650 CA PRO A 44 -1.192 3.463 -14.002 1.00 0.00 C ATOM 651 C PRO A 44 -0.932 1.989 -13.710 1.00 0.00 C ATOM 652 O PRO A 44 -1.773 1.304 -13.129 1.00 0.00 O ATOM 653 CB PRO A 44 -1.632 3.649 -15.456 1.00 0.00 C ATOM 654 CG PRO A 44 -0.380 3.984 -16.191 1.00 0.00 C ATOM 655 CD PRO A 44 0.471 4.761 -15.225 1.00 0.00 C ATOM 0 HA PRO A 44 -1.941 3.769 -13.272 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.092 2.742 -15.850 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.370 4.446 -15.547 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.132 3.080 -16.523 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.596 4.573 -17.082 1.00 0.00 H new ATOM 0 HD2 PRO A 44 1.533 4.573 -15.384 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.318 5.835 -15.329 1.00 0.00 H new ATOM 663 N ALA A 45 0.239 1.508 -14.115 1.00 0.00 N ATOM 664 CA ALA A 45 0.611 0.116 -13.894 1.00 0.00 C ATOM 665 C ALA A 45 0.768 -0.180 -12.406 1.00 0.00 C ATOM 666 O ALA A 45 0.283 -1.197 -11.911 1.00 0.00 O ATOM 667 CB ALA A 45 1.897 -0.211 -14.638 1.00 0.00 C ATOM 0 H ALA A 45 0.946 2.062 -14.598 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.190 -0.515 -14.281 1.00 0.00 H new ATOM 0 HB1 ALA A 45 2.163 -1.254 -14.464 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.751 -0.047 -15.706 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.699 0.433 -14.278 1.00 0.00 H new ATOM 673 N CYS A 46 1.451 0.714 -11.699 1.00 0.00 N ATOM 674 CA CYS A 46 1.673 0.549 -10.267 1.00 0.00 C ATOM 675 C CYS A 46 0.390 0.805 -9.484 1.00 0.00 C ATOM 676 O CYS A 46 -0.014 -0.004 -8.650 1.00 0.00 O ATOM 677 CB CYS A 46 2.775 1.496 -9.788 1.00 0.00 C ATOM 678 SG CYS A 46 2.738 1.835 -7.999 1.00 0.00 S ATOM 0 H CYS A 46 1.860 1.560 -12.094 1.00 0.00 H new ATOM 0 HA CYS A 46 1.986 -0.480 -10.090 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.744 1.069 -10.046 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.689 2.439 -10.328 1.00 0.00 H new ATOM 0 HG CYS A 46 3.857 1.449 -7.461 1.00 0.00 H new ATOM 683 N GLY A 47 -0.248 1.940 -9.758 1.00 0.00 N ATOM 684 CA GLY A 47 -1.479 2.284 -9.071 1.00 0.00 C ATOM 685 C GLY A 47 -1.368 2.126 -7.568 1.00 0.00 C ATOM 686 O GLY A 47 -2.018 1.264 -6.976 1.00 0.00 O ATOM 0 H GLY A 47 0.066 2.627 -10.444 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -1.747 3.314 -9.306 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.287 1.652 -9.441 1.00 0.00 H new ATOM 690 N LYS A 48 -0.539 2.959 -6.947 1.00 0.00 N ATOM 691 CA LYS A 48 -0.343 2.909 -5.503 1.00 0.00 C ATOM 692 C LYS A 48 -0.770 4.219 -4.850 1.00 0.00 C ATOM 693 O LYS A 48 -0.408 5.301 -5.313 1.00 0.00 O ATOM 694 CB LYS A 48 1.123 2.618 -5.176 1.00 0.00 C ATOM 695 CG LYS A 48 1.449 1.136 -5.111 1.00 0.00 C ATOM 696 CD LYS A 48 1.308 0.596 -3.697 1.00 0.00 C ATOM 697 CE LYS A 48 1.221 -0.923 -3.687 1.00 0.00 C ATOM 698 NZ LYS A 48 2.567 -1.556 -3.755 1.00 0.00 N ATOM 0 H LYS A 48 0.008 3.677 -7.422 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.964 2.106 -5.105 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.755 3.088 -5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.372 3.078 -4.220 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.786 0.587 -5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.466 0.970 -5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.160 0.917 -3.097 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.415 1.016 -3.233 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.710 -1.252 -2.782 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.619 -1.258 -4.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.465 -2.591 -3.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.045 -1.263 -4.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.133 -1.257 -2.935 1.00 0.00 H new ATOM 712 N SER A 49 -1.540 4.115 -3.772 1.00 0.00 N ATOM 713 CA SER A 49 -2.018 5.293 -3.056 1.00 0.00 C ATOM 714 C SER A 49 -1.572 5.261 -1.598 1.00 0.00 C ATOM 715 O SER A 49 -1.285 4.197 -1.048 1.00 0.00 O ATOM 716 CB SER A 49 -3.544 5.378 -3.133 1.00 0.00 C ATOM 717 OG SER A 49 -3.978 5.545 -4.472 1.00 0.00 O ATOM 0 H SER A 49 -1.847 3.227 -3.375 1.00 0.00 H new ATOM 0 HA SER A 49 -1.587 6.175 -3.530 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.983 4.472 -2.715 1.00 0.00 H new ATOM 0 HB3 SER A 49 -3.896 6.212 -2.526 1.00 0.00 H new ATOM 0 HG SER A 49 -4.956 5.595 -4.495 1.00 0.00 H new ATOM 723 N PHE A 50 -1.516 6.434 -0.977 1.00 0.00 N ATOM 724 CA PHE A 50 -1.104 6.542 0.418 1.00 0.00 C ATOM 725 C PHE A 50 -1.720 7.775 1.073 1.00 0.00 C ATOM 726 O PHE A 50 -1.611 8.886 0.554 1.00 0.00 O ATOM 727 CB PHE A 50 0.421 6.605 0.518 1.00 0.00 C ATOM 728 CG PHE A 50 1.123 5.661 -0.416 1.00 0.00 C ATOM 729 CD1 PHE A 50 1.268 5.973 -1.758 1.00 0.00 C ATOM 730 CD2 PHE A 50 1.636 4.460 0.048 1.00 0.00 C ATOM 731 CE1 PHE A 50 1.913 5.106 -2.620 1.00 0.00 C ATOM 732 CE2 PHE A 50 2.282 3.590 -0.809 1.00 0.00 C ATOM 733 CZ PHE A 50 2.420 3.912 -2.145 1.00 0.00 C ATOM 0 H PHE A 50 -1.751 7.324 -1.417 1.00 0.00 H new ATOM 0 HA PHE A 50 -1.459 5.657 0.945 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.749 7.623 0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.720 6.379 1.542 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.872 6.905 -2.135 1.00 0.00 H new ATOM 0 HD2 PHE A 50 1.530 4.201 1.091 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.020 5.362 -3.664 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.679 2.658 -0.434 1.00 0.00 H new ATOM 0 HZ PHE A 50 2.923 3.232 -2.817 1.00 0.00 H new ATOM 743 N ASN A 51 -2.367 7.571 2.215 1.00 0.00 N ATOM 744 CA ASN A 51 -3.001 8.665 2.941 1.00 0.00 C ATOM 745 C ASN A 51 -2.029 9.825 3.135 1.00 0.00 C ATOM 746 O ASN A 51 -2.289 10.947 2.701 1.00 0.00 O ATOM 747 CB ASN A 51 -3.508 8.178 4.300 1.00 0.00 C ATOM 748 CG ASN A 51 -4.497 7.036 4.172 1.00 0.00 C ATOM 749 OD1 ASN A 51 -4.113 5.867 4.135 1.00 0.00 O ATOM 750 ND2 ASN A 51 -5.781 7.371 4.104 1.00 0.00 N ATOM 0 H ASN A 51 -2.466 6.658 2.658 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.847 9.017 2.350 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.662 7.856 4.906 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.980 9.007 4.827 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.493 6.646 4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -6.054 8.353 4.138 1.00 0.00 H new ATOM 757 N PHE A 52 -0.906 9.546 3.789 1.00 0.00 N ATOM 758 CA PHE A 52 0.106 10.565 4.041 1.00 0.00 C ATOM 759 C PHE A 52 0.875 10.895 2.765 1.00 0.00 C ATOM 760 O PHE A 52 1.024 10.052 1.881 1.00 0.00 O ATOM 761 CB PHE A 52 1.075 10.095 5.127 1.00 0.00 C ATOM 762 CG PHE A 52 0.391 9.506 6.328 1.00 0.00 C ATOM 763 CD1 PHE A 52 -0.182 10.326 7.287 1.00 0.00 C ATOM 764 CD2 PHE A 52 0.320 8.133 6.497 1.00 0.00 C ATOM 765 CE1 PHE A 52 -0.813 9.787 8.392 1.00 0.00 C ATOM 766 CE2 PHE A 52 -0.310 7.588 7.601 1.00 0.00 C ATOM 767 CZ PHE A 52 -0.876 8.417 8.550 1.00 0.00 C ATOM 0 H PHE A 52 -0.674 8.622 4.154 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.401 11.468 4.383 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.750 9.352 4.703 1.00 0.00 H new ATOM 0 HB3 PHE A 52 1.688 10.938 5.445 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.135 11.399 7.169 1.00 0.00 H new ATOM 0 HD2 PHE A 52 0.762 7.481 5.758 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.257 10.437 9.132 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -0.359 6.516 7.721 1.00 0.00 H new ATOM 0 HZ PHE A 52 -1.367 7.994 9.414 1.00 0.00 H new ATOM 777 N LYS A 53 1.361 12.129 2.677 1.00 0.00 N ATOM 778 CA LYS A 53 2.116 12.572 1.511 1.00 0.00 C ATOM 779 C LYS A 53 3.576 12.144 1.613 1.00 0.00 C ATOM 780 O LYS A 53 4.205 11.802 0.611 1.00 0.00 O ATOM 781 CB LYS A 53 2.028 14.093 1.369 1.00 0.00 C ATOM 782 CG LYS A 53 2.610 14.849 2.551 1.00 0.00 C ATOM 783 CD LYS A 53 2.780 16.326 2.240 1.00 0.00 C ATOM 784 CE LYS A 53 4.118 16.604 1.571 1.00 0.00 C ATOM 785 NZ LYS A 53 4.563 18.009 1.784 1.00 0.00 N ATOM 0 H LYS A 53 1.245 12.840 3.399 1.00 0.00 H new ATOM 0 HA LYS A 53 1.680 12.105 0.628 1.00 0.00 H new ATOM 0 HB2 LYS A 53 2.551 14.396 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 53 0.983 14.378 1.245 1.00 0.00 H new ATOM 0 HG2 LYS A 53 1.957 14.731 3.416 1.00 0.00 H new ATOM 0 HG3 LYS A 53 3.575 14.419 2.819 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.971 16.657 1.589 1.00 0.00 H new ATOM 0 HD3 LYS A 53 2.705 16.904 3.161 1.00 0.00 H new ATOM 0 HE2 LYS A 53 4.870 15.921 1.966 1.00 0.00 H new ATOM 0 HE3 LYS A 53 4.038 16.407 0.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 5.478 18.159 1.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 3.858 18.661 1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 4.665 18.190 2.803 1.00 0.00 H new ATOM 799 N LYS A 54 4.110 12.164 2.829 1.00 0.00 N ATOM 800 CA LYS A 54 5.496 11.776 3.063 1.00 0.00 C ATOM 801 C LYS A 54 5.766 10.374 2.526 1.00 0.00 C ATOM 802 O LYS A 54 6.816 10.116 1.937 1.00 0.00 O ATOM 803 CB LYS A 54 5.817 11.831 4.559 1.00 0.00 C ATOM 804 CG LYS A 54 4.983 10.875 5.395 1.00 0.00 C ATOM 805 CD LYS A 54 5.120 11.169 6.880 1.00 0.00 C ATOM 806 CE LYS A 54 4.789 9.947 7.722 1.00 0.00 C ATOM 807 NZ LYS A 54 5.333 10.062 9.104 1.00 0.00 N ATOM 0 H LYS A 54 3.604 12.445 3.669 1.00 0.00 H new ATOM 0 HA LYS A 54 6.139 12.479 2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 54 6.873 11.602 4.704 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.659 12.848 4.919 1.00 0.00 H new ATOM 0 HG2 LYS A 54 3.936 10.953 5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 54 5.294 9.849 5.196 1.00 0.00 H new ATOM 0 HD2 LYS A 54 6.137 11.496 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.457 11.990 7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.707 9.819 7.767 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.196 9.056 7.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.086 9.210 9.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.368 10.159 9.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.925 10.898 9.569 1.00 0.00 H new ATOM 821 N HIS A 55 4.812 9.472 2.731 1.00 0.00 N ATOM 822 CA HIS A 55 4.947 8.097 2.265 1.00 0.00 C ATOM 823 C HIS A 55 5.248 8.057 0.769 1.00 0.00 C ATOM 824 O HIS A 55 6.181 7.383 0.331 1.00 0.00 O ATOM 825 CB HIS A 55 3.671 7.308 2.561 1.00 0.00 C ATOM 826 CG HIS A 55 3.670 6.655 3.909 1.00 0.00 C ATOM 827 ND1 HIS A 55 2.697 5.765 4.313 1.00 0.00 N ATOM 828 CD2 HIS A 55 4.531 6.766 4.947 1.00 0.00 C ATOM 829 CE1 HIS A 55 2.959 5.358 5.542 1.00 0.00 C ATOM 830 NE2 HIS A 55 4.067 5.950 5.949 1.00 0.00 N ATOM 0 H HIS A 55 3.937 9.669 3.217 1.00 0.00 H new ATOM 0 HA HIS A 55 5.780 7.639 2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 55 2.814 7.978 2.490 1.00 0.00 H new ATOM 0 HB3 HIS A 55 3.541 6.543 1.796 1.00 0.00 H new ATOM 0 HD2 HIS A 55 5.418 7.382 4.981 1.00 0.00 H new ATOM 0 HE1 HIS A 55 2.368 4.660 6.116 1.00 0.00 H new ATOM 0 HE2 HIS A 55 4.507 5.822 6.860 1.00 0.00 H new ATOM 838 N LEU A 56 4.452 8.782 -0.009 1.00 0.00 N ATOM 839 CA LEU A 56 4.633 8.830 -1.456 1.00 0.00 C ATOM 840 C LEU A 56 6.085 9.131 -1.813 1.00 0.00 C ATOM 841 O LEU A 56 6.728 8.369 -2.536 1.00 0.00 O ATOM 842 CB LEU A 56 3.714 9.888 -2.070 1.00 0.00 C ATOM 843 CG LEU A 56 3.968 10.226 -3.539 1.00 0.00 C ATOM 844 CD1 LEU A 56 3.550 9.069 -4.433 1.00 0.00 C ATOM 845 CD2 LEU A 56 3.230 11.498 -3.929 1.00 0.00 C ATOM 0 H LEU A 56 3.675 9.345 0.338 1.00 0.00 H new ATOM 0 HA LEU A 56 4.373 7.853 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 56 2.683 9.548 -1.969 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.806 10.804 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 56 5.036 10.394 -3.674 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.738 9.328 -5.475 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.124 8.180 -4.170 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.488 8.868 -4.295 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.422 11.723 -4.978 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.160 11.358 -3.778 1.00 0.00 H new ATOM 0 HD23 LEU A 56 3.579 12.325 -3.311 1.00 0.00 H new ATOM 857 N LYS A 57 6.596 10.245 -1.301 1.00 0.00 N ATOM 858 CA LYS A 57 7.973 10.646 -1.563 1.00 0.00 C ATOM 859 C LYS A 57 8.897 9.433 -1.591 1.00 0.00 C ATOM 860 O LYS A 57 9.691 9.268 -2.517 1.00 0.00 O ATOM 861 CB LYS A 57 8.448 11.637 -0.498 1.00 0.00 C ATOM 862 CG LYS A 57 8.158 13.087 -0.844 1.00 0.00 C ATOM 863 CD LYS A 57 6.780 13.510 -0.363 1.00 0.00 C ATOM 864 CE LYS A 57 6.328 14.800 -1.031 1.00 0.00 C ATOM 865 NZ LYS A 57 4.847 14.863 -1.168 1.00 0.00 N ATOM 0 H LYS A 57 6.077 10.887 -0.702 1.00 0.00 H new ATOM 0 HA LYS A 57 8.005 11.128 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.968 11.396 0.451 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.521 11.515 -0.353 1.00 0.00 H new ATOM 0 HG2 LYS A 57 8.915 13.728 -0.392 1.00 0.00 H new ATOM 0 HG3 LYS A 57 8.226 13.225 -1.923 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.061 12.718 -0.574 1.00 0.00 H new ATOM 0 HD3 LYS A 57 6.797 13.645 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.675 15.652 -0.447 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.788 14.879 -2.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.558 15.842 -1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.544 14.245 -1.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 4.403 14.546 -0.283 1.00 0.00 H new ATOM 879 N GLU A 58 8.787 8.586 -0.572 1.00 0.00 N ATOM 880 CA GLU A 58 9.613 7.388 -0.483 1.00 0.00 C ATOM 881 C GLU A 58 9.190 6.356 -1.525 1.00 0.00 C ATOM 882 O GLU A 58 10.021 5.825 -2.262 1.00 0.00 O ATOM 883 CB GLU A 58 9.520 6.780 0.918 1.00 0.00 C ATOM 884 CG GLU A 58 10.024 7.702 2.016 1.00 0.00 C ATOM 885 CD GLU A 58 11.537 7.713 2.119 1.00 0.00 C ATOM 886 OE1 GLU A 58 12.140 6.620 2.128 1.00 0.00 O ATOM 887 OE2 GLU A 58 12.118 8.817 2.190 1.00 0.00 O ATOM 0 H GLU A 58 8.135 8.707 0.203 1.00 0.00 H new ATOM 0 HA GLU A 58 10.646 7.675 -0.679 1.00 0.00 H new ATOM 0 HB2 GLU A 58 8.482 6.518 1.123 1.00 0.00 H new ATOM 0 HB3 GLU A 58 10.093 5.853 0.942 1.00 0.00 H new ATOM 0 HG2 GLU A 58 9.669 8.715 1.826 1.00 0.00 H new ATOM 0 HG3 GLU A 58 9.601 7.389 2.971 1.00 0.00 H new ATOM 894 N HIS A 59 7.891 6.077 -1.580 1.00 0.00 N ATOM 895 CA HIS A 59 7.357 5.109 -2.531 1.00 0.00 C ATOM 896 C HIS A 59 7.905 5.365 -3.932 1.00 0.00 C ATOM 897 O HIS A 59 8.283 4.433 -4.641 1.00 0.00 O ATOM 898 CB HIS A 59 5.829 5.171 -2.550 1.00 0.00 C ATOM 899 CG HIS A 59 5.223 4.634 -3.810 1.00 0.00 C ATOM 900 ND1 HIS A 59 4.902 3.304 -3.983 1.00 0.00 N ATOM 901 CD2 HIS A 59 4.879 5.256 -4.962 1.00 0.00 C ATOM 902 CE1 HIS A 59 4.387 3.132 -5.188 1.00 0.00 C ATOM 903 NE2 HIS A 59 4.362 4.301 -5.802 1.00 0.00 N ATOM 0 H HIS A 59 7.190 6.507 -0.977 1.00 0.00 H new ATOM 0 HA HIS A 59 7.669 4.114 -2.213 1.00 0.00 H new ATOM 0 HB2 HIS A 59 5.440 4.608 -1.701 1.00 0.00 H new ATOM 0 HB3 HIS A 59 5.514 6.206 -2.418 1.00 0.00 H new ATOM 0 HD2 HIS A 59 4.991 6.308 -5.180 1.00 0.00 H new ATOM 0 HE1 HIS A 59 4.045 2.194 -5.601 1.00 0.00 H new ATOM 0 HE2 HIS A 59 4.015 4.467 -6.747 1.00 0.00 H new ATOM 911 N MET A 60 7.944 6.634 -4.325 1.00 0.00 N ATOM 912 CA MET A 60 8.446 7.012 -5.641 1.00 0.00 C ATOM 913 C MET A 60 9.899 6.581 -5.812 1.00 0.00 C ATOM 914 O MET A 60 10.290 6.085 -6.869 1.00 0.00 O ATOM 915 CB MET A 60 8.323 8.523 -5.843 1.00 0.00 C ATOM 916 CG MET A 60 6.887 9.020 -5.853 1.00 0.00 C ATOM 917 SD MET A 60 6.703 10.597 -6.708 1.00 0.00 S ATOM 918 CE MET A 60 6.369 10.041 -8.377 1.00 0.00 C ATOM 0 H MET A 60 7.634 7.418 -3.751 1.00 0.00 H new ATOM 0 HA MET A 60 7.843 6.502 -6.393 1.00 0.00 H new ATOM 0 HB2 MET A 60 8.870 9.033 -5.050 1.00 0.00 H new ATOM 0 HB3 MET A 60 8.800 8.795 -6.785 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.252 8.275 -6.333 1.00 0.00 H new ATOM 0 HG3 MET A 60 6.536 9.125 -4.826 1.00 0.00 H new ATOM 0 HE1 MET A 60 6.231 10.905 -9.028 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.208 9.446 -8.737 1.00 0.00 H new ATOM 0 HE3 MET A 60 5.464 9.434 -8.384 1.00 0.00 H new ATOM 928 N LYS A 61 10.696 6.773 -4.767 1.00 0.00 N ATOM 929 CA LYS A 61 12.106 6.404 -4.800 1.00 0.00 C ATOM 930 C LYS A 61 12.283 4.976 -5.307 1.00 0.00 C ATOM 931 O LYS A 61 13.262 4.663 -5.985 1.00 0.00 O ATOM 932 CB LYS A 61 12.725 6.542 -3.407 1.00 0.00 C ATOM 933 CG LYS A 61 12.663 7.955 -2.853 1.00 0.00 C ATOM 934 CD LYS A 61 13.391 8.064 -1.523 1.00 0.00 C ATOM 935 CE LYS A 61 13.555 9.514 -1.095 1.00 0.00 C ATOM 936 NZ LYS A 61 12.244 10.160 -0.809 1.00 0.00 N ATOM 0 H LYS A 61 10.389 7.183 -3.885 1.00 0.00 H new ATOM 0 HA LYS A 61 12.616 7.081 -5.486 1.00 0.00 H new ATOM 0 HB2 LYS A 61 12.211 5.869 -2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 61 13.766 6.222 -3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.106 8.647 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 61 11.622 8.251 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.838 7.518 -0.759 1.00 0.00 H new ATOM 0 HD3 LYS A 61 14.371 7.594 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.185 9.561 -0.206 1.00 0.00 H new ATOM 0 HE3 LYS A 61 14.069 10.068 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 12.398 11.152 -0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.646 10.123 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 11.772 9.657 -0.031 1.00 0.00 H new ATOM 950 N LEU A 62 11.329 4.113 -4.974 1.00 0.00 N ATOM 951 CA LEU A 62 11.378 2.718 -5.397 1.00 0.00 C ATOM 952 C LEU A 62 11.310 2.606 -6.916 1.00 0.00 C ATOM 953 O LEU A 62 11.960 1.749 -7.516 1.00 0.00 O ATOM 954 CB LEU A 62 10.228 1.932 -4.764 1.00 0.00 C ATOM 955 CG LEU A 62 8.929 1.879 -5.569 1.00 0.00 C ATOM 956 CD1 LEU A 62 9.005 0.797 -6.635 1.00 0.00 C ATOM 957 CD2 LEU A 62 7.740 1.641 -4.650 1.00 0.00 C ATOM 0 H LEU A 62 10.513 4.355 -4.413 1.00 0.00 H new ATOM 0 HA LEU A 62 12.326 2.296 -5.063 1.00 0.00 H new ATOM 0 HB2 LEU A 62 10.566 0.910 -4.589 1.00 0.00 H new ATOM 0 HB3 LEU A 62 10.010 2.367 -3.789 1.00 0.00 H new ATOM 0 HG LEU A 62 8.793 2.840 -6.065 1.00 0.00 H new ATOM 0 HD11 LEU A 62 8.072 0.774 -7.198 1.00 0.00 H new ATOM 0 HD12 LEU A 62 9.832 1.011 -7.312 1.00 0.00 H new ATOM 0 HD13 LEU A 62 9.166 -0.171 -6.160 1.00 0.00 H new ATOM 0 HD21 LEU A 62 6.825 1.606 -5.241 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.869 0.694 -4.125 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.673 2.452 -3.924 1.00 0.00 H new ATOM 969 N HIS A 63 10.521 3.479 -7.534 1.00 0.00 N ATOM 970 CA HIS A 63 10.370 3.481 -8.985 1.00 0.00 C ATOM 971 C HIS A 63 11.698 3.793 -9.668 1.00 0.00 C ATOM 972 O HIS A 63 11.988 3.277 -10.748 1.00 0.00 O ATOM 973 CB HIS A 63 9.313 4.501 -9.408 1.00 0.00 C ATOM 974 CG HIS A 63 7.907 4.011 -9.240 1.00 0.00 C ATOM 975 ND1 HIS A 63 7.321 3.100 -10.093 1.00 0.00 N ATOM 976 CD2 HIS A 63 6.971 4.310 -8.310 1.00 0.00 C ATOM 977 CE1 HIS A 63 6.084 2.861 -9.696 1.00 0.00 C ATOM 978 NE2 HIS A 63 5.847 3.582 -8.615 1.00 0.00 N ATOM 0 H HIS A 63 9.976 4.194 -7.053 1.00 0.00 H new ATOM 0 HA HIS A 63 10.047 2.487 -9.294 1.00 0.00 H new ATOM 0 HB2 HIS A 63 9.444 5.412 -8.823 1.00 0.00 H new ATOM 0 HB3 HIS A 63 9.474 4.767 -10.453 1.00 0.00 H new ATOM 0 HD1 HIS A 63 7.772 2.677 -10.904 1.00 0.00 H new ATOM 0 HD2 HIS A 63 7.086 4.994 -7.482 1.00 0.00 H new ATOM 0 HE1 HIS A 63 5.385 2.190 -10.174 1.00 0.00 H new