USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 480 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 26 GLN :FLIP amide:sc= -5.62! C(o=-9.6!,f=-5.6!) USER MOD Set 1.2: A 32 CYS SG : rot 163:sc= 0.0638 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= -0.0284 USER MOD Set 2.2: A 40 HIS : no HD1:sc= -1.09 X(o=-1.1,f=-1.2) USER MOD Set 3.1: A 10 TYR OH : rot 171:sc= 0.721 USER MOD Set 3.2: A 53 GLN : amide:sc= 0.924 K(o=1.6,f=-4.4!) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 22:sc= 0.196 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 27 MET CE :methyl -169:sc= 0 (180deg=-0.0177) USER MOD Single : A 35 ASN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 41 THR OG1 : rot -49:sc= -0.0414 USER MOD Single : A 42 LYS NZ :NH3+ -160:sc=-0.00951 (180deg=-0.248) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 157:sc= -0.023 (180deg=-0.315) USER MOD Single : A 46 SER OG : rot 180:sc= 0.0636 USER MOD Single : A 48 CYS SG : rot 180:sc= -1.87! USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 ASN : amide:sc= 0.106 K(o=0.11,f=-3.2!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 122 N TYR A 10 -6.320 4.978 -7.874 1.00 0.00 N ATOM 123 CA TYR A 10 -6.223 4.723 -6.416 1.00 0.00 C ATOM 124 C TYR A 10 -6.823 3.340 -6.087 1.00 0.00 C ATOM 125 O TYR A 10 -7.423 2.683 -6.936 1.00 0.00 O ATOM 126 CB TYR A 10 -6.980 5.827 -5.667 1.00 0.00 C ATOM 127 CG TYR A 10 -6.786 5.793 -4.138 1.00 0.00 C ATOM 128 CD1 TYR A 10 -5.495 6.038 -3.629 1.00 0.00 C ATOM 129 CD2 TYR A 10 -7.881 5.499 -3.300 1.00 0.00 C ATOM 130 CE1 TYR A 10 -5.298 5.980 -2.233 1.00 0.00 C ATOM 131 CE2 TYR A 10 -7.687 5.454 -1.911 1.00 0.00 C ATOM 132 CZ TYR A 10 -6.393 5.687 -1.395 1.00 0.00 C ATOM 133 OH TYR A 10 -6.138 5.505 -0.069 1.00 0.00 O ATOM 0 HA TYR A 10 -5.178 4.728 -6.106 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.654 6.797 -6.043 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.043 5.740 -5.890 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.674 6.265 -4.293 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -8.857 5.311 -3.722 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.320 6.158 -1.811 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.513 5.245 -1.248 1.00 0.00 H new ATOM 0 HH TYR A 10 -6.984 5.450 0.422 1.00 0.00 H new ATOM 143 N ILE A 11 -6.640 2.903 -4.844 1.00 0.00 N ATOM 144 CA ILE A 11 -7.242 1.647 -4.373 1.00 0.00 C ATOM 145 C ILE A 11 -8.765 1.754 -4.302 1.00 0.00 C ATOM 146 O ILE A 11 -9.379 2.005 -3.257 1.00 0.00 O ATOM 147 CB ILE A 11 -6.559 1.123 -3.103 1.00 0.00 C ATOM 148 CG1 ILE A 11 -6.967 -0.308 -2.778 1.00 0.00 C ATOM 149 CG2 ILE A 11 -6.823 1.998 -1.865 1.00 0.00 C ATOM 150 CD1 ILE A 11 -6.885 -1.270 -3.961 1.00 0.00 C ATOM 0 H ILE A 11 -6.084 3.393 -4.144 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.053 0.869 -5.113 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.494 1.158 -3.332 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.330 -0.682 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.989 -0.305 -2.398 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.312 1.571 -1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -6.450 3.006 -2.046 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.894 2.037 -1.669 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.192 -2.266 -3.642 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.544 -0.924 -4.757 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.860 -1.307 -4.329 1.00 0.00 H new ATOM 162 N GLN A 12 -9.367 1.500 -5.453 1.00 0.00 N ATOM 163 CA GLN A 12 -10.837 1.493 -5.610 1.00 0.00 C ATOM 164 C GLN A 12 -11.516 0.492 -4.657 1.00 0.00 C ATOM 165 O GLN A 12 -12.701 0.652 -4.346 1.00 0.00 O ATOM 166 CB GLN A 12 -11.221 1.228 -7.066 1.00 0.00 C ATOM 167 CG GLN A 12 -10.785 -0.145 -7.579 1.00 0.00 C ATOM 168 CD GLN A 12 -11.793 -0.666 -8.607 1.00 0.00 C ATOM 169 OE1 GLN A 12 -11.554 -0.717 -9.799 1.00 0.00 O ATOM 170 NE2 GLN A 12 -12.955 -1.079 -8.125 1.00 0.00 N ATOM 0 H GLN A 12 -8.861 1.291 -6.314 1.00 0.00 H new ATOM 0 HA GLN A 12 -11.202 2.483 -5.335 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -12.302 1.317 -7.169 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -10.776 1.999 -7.695 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.796 -0.076 -8.031 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -10.707 -0.845 -6.747 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -13.138 -1.029 -7.123 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -13.667 -1.447 -8.756 1.00 0.00 H new ATOM 179 N THR A 13 -10.736 -0.503 -4.235 1.00 0.00 N ATOM 180 CA THR A 13 -11.141 -1.562 -3.301 1.00 0.00 C ATOM 181 C THR A 13 -10.000 -1.983 -2.350 1.00 0.00 C ATOM 182 O THR A 13 -9.129 -2.744 -2.759 1.00 0.00 O ATOM 183 CB THR A 13 -11.792 -2.728 -4.073 1.00 0.00 C ATOM 184 OG1 THR A 13 -13.151 -2.341 -4.246 1.00 0.00 O ATOM 185 CG2 THR A 13 -11.736 -4.122 -3.428 1.00 0.00 C ATOM 0 H THR A 13 -9.769 -0.600 -4.544 1.00 0.00 H new ATOM 0 HA THR A 13 -11.904 -1.166 -2.631 1.00 0.00 H new ATOM 0 HB THR A 13 -11.221 -2.867 -4.991 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.226 -1.367 -4.172 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.231 -4.844 -4.078 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.696 -4.415 -3.285 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.242 -4.097 -2.463 1.00 0.00 H new ATOM 193 N PRO A 14 -10.019 -1.487 -1.114 1.00 0.00 N ATOM 194 CA PRO A 14 -9.030 -1.872 -0.092 1.00 0.00 C ATOM 195 C PRO A 14 -9.140 -3.331 0.346 1.00 0.00 C ATOM 196 O PRO A 14 -10.058 -3.718 1.065 1.00 0.00 O ATOM 197 CB PRO A 14 -9.249 -0.888 1.049 1.00 0.00 C ATOM 198 CG PRO A 14 -10.579 -0.186 0.839 1.00 0.00 C ATOM 199 CD PRO A 14 -10.919 -0.424 -0.634 1.00 0.00 C ATOM 0 HA PRO A 14 -8.014 -1.817 -0.484 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.245 -1.411 2.005 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.438 -0.160 1.081 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -11.349 -0.594 1.494 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -10.504 0.879 1.060 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.962 -0.721 -0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.783 0.489 -1.214 1.00 0.00 H new ATOM 207 N LEU A 15 -8.188 -4.140 -0.118 1.00 0.00 N ATOM 208 CA LEU A 15 -8.187 -5.591 0.157 1.00 0.00 C ATOM 209 C LEU A 15 -7.203 -5.988 1.272 1.00 0.00 C ATOM 210 O LEU A 15 -6.172 -5.328 1.401 1.00 0.00 O ATOM 211 CB LEU A 15 -7.941 -6.388 -1.142 1.00 0.00 C ATOM 212 CG LEU A 15 -6.748 -5.920 -1.976 1.00 0.00 C ATOM 213 CD1 LEU A 15 -6.070 -7.155 -2.568 1.00 0.00 C ATOM 214 CD2 LEU A 15 -7.190 -5.014 -3.125 1.00 0.00 C ATOM 0 H LEU A 15 -7.404 -3.822 -0.687 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.177 -5.849 0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.794 -7.437 -0.884 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.838 -6.334 -1.758 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.071 -5.356 -1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.214 -6.847 -3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.732 -7.806 -1.762 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.779 -7.693 -3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.317 -4.700 -3.697 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.873 -5.559 -3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.695 -4.136 -2.722 1.00 0.00 H new ATOM 226 N PRO A 16 -7.477 -7.009 2.097 1.00 0.00 N ATOM 227 CA PRO A 16 -6.587 -7.340 3.236 1.00 0.00 C ATOM 228 C PRO A 16 -5.200 -7.785 2.763 1.00 0.00 C ATOM 229 O PRO A 16 -5.077 -8.377 1.686 1.00 0.00 O ATOM 230 CB PRO A 16 -7.320 -8.466 3.982 1.00 0.00 C ATOM 231 CG PRO A 16 -8.165 -9.145 2.905 1.00 0.00 C ATOM 232 CD PRO A 16 -8.529 -8.032 1.919 1.00 0.00 C ATOM 0 HA PRO A 16 -6.402 -6.476 3.875 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.618 -9.165 4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -7.942 -8.072 4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.608 -9.941 2.412 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -9.058 -9.599 3.334 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -8.550 -8.403 0.894 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -9.517 -7.624 2.131 1.00 0.00 H new ATOM 240 N SER A 17 -4.197 -7.594 3.618 1.00 0.00 N ATOM 241 CA SER A 17 -2.806 -8.024 3.338 1.00 0.00 C ATOM 242 C SER A 17 -2.662 -9.532 3.042 1.00 0.00 C ATOM 243 O SER A 17 -1.736 -9.934 2.345 1.00 0.00 O ATOM 244 CB SER A 17 -1.807 -7.658 4.435 1.00 0.00 C ATOM 245 OG SER A 17 -1.934 -8.529 5.570 1.00 0.00 O ATOM 0 H SER A 17 -4.313 -7.140 4.524 1.00 0.00 H new ATOM 0 HA SER A 17 -2.565 -7.460 2.437 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.793 -7.717 4.040 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.968 -6.626 4.746 1.00 0.00 H new ATOM 0 HG SER A 17 -1.281 -8.272 6.254 1.00 0.00 H new ATOM 251 N ARG A 18 -3.685 -10.294 3.414 1.00 0.00 N ATOM 252 CA ARG A 18 -3.820 -11.722 3.082 1.00 0.00 C ATOM 253 C ARG A 18 -3.864 -11.989 1.568 1.00 0.00 C ATOM 254 O ARG A 18 -3.608 -13.094 1.107 1.00 0.00 O ATOM 255 CB ARG A 18 -5.068 -12.266 3.775 1.00 0.00 C ATOM 256 CG ARG A 18 -5.008 -13.798 3.820 1.00 0.00 C ATOM 257 CD ARG A 18 -6.345 -14.416 4.212 1.00 0.00 C ATOM 258 NE ARG A 18 -6.387 -14.726 5.650 1.00 0.00 N ATOM 259 CZ ARG A 18 -7.487 -15.088 6.319 1.00 0.00 C ATOM 260 NH1 ARG A 18 -8.676 -15.109 5.747 1.00 0.00 N ATOM 261 NH2 ARG A 18 -7.396 -15.412 7.607 1.00 0.00 N ATOM 0 H ARG A 18 -4.464 -9.936 3.967 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.931 -12.241 3.442 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.138 -11.865 4.786 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.962 -11.943 3.242 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.707 -14.177 2.843 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.243 -14.109 4.532 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.153 -13.729 3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.511 -15.326 3.636 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.514 -14.660 6.174 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.775 -14.844 4.767 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.496 -15.390 6.285 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.491 -15.383 8.077 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.231 -15.689 8.123 1.00 0.00 H new ATOM 275 N ALA A 19 -4.220 -10.953 0.804 1.00 0.00 N ATOM 276 CA ALA A 19 -4.217 -11.001 -0.667 1.00 0.00 C ATOM 277 C ALA A 19 -2.961 -10.361 -1.282 1.00 0.00 C ATOM 278 O ALA A 19 -2.675 -10.584 -2.454 1.00 0.00 O ATOM 279 CB ALA A 19 -5.501 -10.327 -1.156 1.00 0.00 C ATOM 0 H ALA A 19 -4.519 -10.055 1.185 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.188 -12.040 -0.994 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.530 -10.346 -2.245 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.365 -10.861 -0.761 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.524 -9.293 -0.810 1.00 0.00 H new ATOM 285 N ILE A 20 -2.116 -9.766 -0.445 1.00 0.00 N ATOM 286 CA ILE A 20 -0.912 -9.036 -0.864 1.00 0.00 C ATOM 287 C ILE A 20 0.282 -9.999 -0.835 1.00 0.00 C ATOM 288 O ILE A 20 0.702 -10.479 0.221 1.00 0.00 O ATOM 289 CB ILE A 20 -0.754 -7.803 0.047 1.00 0.00 C ATOM 290 CG1 ILE A 20 -1.718 -6.679 -0.374 1.00 0.00 C ATOM 291 CG2 ILE A 20 0.671 -7.256 0.075 1.00 0.00 C ATOM 292 CD1 ILE A 20 -3.215 -6.883 -0.225 1.00 0.00 C ATOM 0 H ILE A 20 -2.247 -9.775 0.566 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.982 -8.665 -1.887 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.997 -8.146 1.053 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.451 -5.789 0.196 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.522 -6.456 -1.423 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.715 -6.389 0.734 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.349 -8.026 0.443 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.968 -6.962 -0.932 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.740 -5.992 -0.569 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.526 -7.741 -0.821 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.455 -7.063 0.823 1.00 0.00 H new ATOM 304 N VAL A 21 0.868 -10.133 -2.023 1.00 0.00 N ATOM 305 CA VAL A 21 2.059 -10.981 -2.234 1.00 0.00 C ATOM 306 C VAL A 21 3.373 -10.211 -2.056 1.00 0.00 C ATOM 307 O VAL A 21 4.273 -10.662 -1.350 1.00 0.00 O ATOM 308 CB VAL A 21 1.877 -11.748 -3.556 1.00 0.00 C ATOM 309 CG1 VAL A 21 2.883 -11.475 -4.685 1.00 0.00 C ATOM 310 CG2 VAL A 21 1.895 -13.237 -3.216 1.00 0.00 C ATOM 0 H VAL A 21 0.540 -9.664 -2.867 1.00 0.00 H new ATOM 0 HA VAL A 21 2.147 -11.735 -1.452 1.00 0.00 H new ATOM 0 HB VAL A 21 0.935 -11.389 -3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.631 -12.085 -5.553 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.845 -10.421 -4.959 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.888 -11.726 -4.345 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.768 -13.820 -4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 21 2.847 -13.493 -2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.082 -13.462 -2.526 1.00 0.00 H new ATOM 320 N GLY A 22 3.431 -9.045 -2.681 1.00 0.00 N ATOM 321 CA GLY A 22 4.626 -8.170 -2.669 1.00 0.00 C ATOM 322 C GLY A 22 4.156 -6.735 -2.853 1.00 0.00 C ATOM 323 O GLY A 22 3.093 -6.501 -3.421 1.00 0.00 O ATOM 0 H GLY A 22 2.653 -8.664 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.168 -8.277 -1.729 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.313 -8.452 -3.467 1.00 0.00 H new ATOM 327 N PHE A 23 4.735 -5.869 -2.046 1.00 0.00 N ATOM 328 CA PHE A 23 4.411 -4.441 -2.094 1.00 0.00 C ATOM 329 C PHE A 23 5.605 -3.544 -1.771 1.00 0.00 C ATOM 330 O PHE A 23 6.563 -3.988 -1.148 1.00 0.00 O ATOM 331 CB PHE A 23 3.237 -4.122 -1.168 1.00 0.00 C ATOM 332 CG PHE A 23 3.517 -4.353 0.307 1.00 0.00 C ATOM 333 CD1 PHE A 23 3.648 -5.682 0.779 1.00 0.00 C ATOM 334 CD2 PHE A 23 3.624 -3.246 1.155 1.00 0.00 C ATOM 335 CE1 PHE A 23 3.917 -5.912 2.131 1.00 0.00 C ATOM 336 CE2 PHE A 23 3.868 -3.468 2.521 1.00 0.00 C ATOM 337 CZ PHE A 23 4.027 -4.792 2.984 1.00 0.00 C ATOM 0 H PHE A 23 5.433 -6.120 -1.346 1.00 0.00 H new ATOM 0 HA PHE A 23 4.127 -4.224 -3.124 1.00 0.00 H new ATOM 0 HB2 PHE A 23 2.950 -3.080 -1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 23 2.383 -4.731 -1.462 1.00 0.00 H new ATOM 0 HD1 PHE A 23 3.541 -6.513 0.098 1.00 0.00 H new ATOM 0 HD2 PHE A 23 3.521 -2.243 0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.037 -6.916 2.512 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.933 -2.637 3.207 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.241 -4.955 4.030 1.00 0.00 H new ATOM 347 N THR A 24 5.403 -2.269 -2.065 1.00 0.00 N ATOM 348 CA THR A 24 6.442 -1.249 -1.919 1.00 0.00 C ATOM 349 C THR A 24 5.823 0.043 -1.343 1.00 0.00 C ATOM 350 O THR A 24 4.601 0.229 -1.305 1.00 0.00 O ATOM 351 CB THR A 24 7.106 -1.012 -3.285 1.00 0.00 C ATOM 352 OG1 THR A 24 7.210 -2.255 -3.995 1.00 0.00 O ATOM 353 CG2 THR A 24 8.509 -0.424 -3.145 1.00 0.00 C ATOM 0 H THR A 24 4.515 -1.907 -2.412 1.00 0.00 H new ATOM 0 HA THR A 24 7.211 -1.582 -1.222 1.00 0.00 H new ATOM 0 HB THR A 24 6.482 -0.302 -3.828 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.632 -2.100 -4.866 1.00 0.00 H new ATOM 0 HG21 THR A 24 8.941 -0.273 -4.134 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.453 0.532 -2.624 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.136 -1.111 -2.577 1.00 0.00 H new ATOM 361 N ARG A 25 6.718 0.920 -0.913 1.00 0.00 N ATOM 362 CA ARG A 25 6.355 2.238 -0.354 1.00 0.00 C ATOM 363 C ARG A 25 6.421 3.318 -1.427 1.00 0.00 C ATOM 364 O ARG A 25 7.241 3.263 -2.349 1.00 0.00 O ATOM 365 CB ARG A 25 7.315 2.629 0.780 1.00 0.00 C ATOM 366 CG ARG A 25 7.175 1.672 1.962 1.00 0.00 C ATOM 367 CD ARG A 25 8.153 2.055 3.070 1.00 0.00 C ATOM 368 NE ARG A 25 7.441 2.814 4.115 1.00 0.00 N ATOM 369 CZ ARG A 25 8.020 3.592 5.027 1.00 0.00 C ATOM 370 NH1 ARG A 25 9.335 3.774 5.049 1.00 0.00 N ATOM 371 NH2 ARG A 25 7.301 4.206 5.958 1.00 0.00 N ATOM 0 H ARG A 25 7.723 0.748 -0.937 1.00 0.00 H new ATOM 0 HA ARG A 25 5.338 2.159 0.029 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.342 2.615 0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.106 3.648 1.105 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.154 1.700 2.343 1.00 0.00 H new ATOM 0 HG3 ARG A 25 7.366 0.650 1.636 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.602 1.159 3.499 1.00 0.00 H new ATOM 0 HD3 ARG A 25 8.966 2.654 2.661 1.00 0.00 H new ATOM 0 HE ARG A 25 6.424 2.737 4.141 1.00 0.00 H new ATOM 0 HH11 ARG A 25 9.925 3.313 4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.755 4.375 5.758 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.288 4.085 5.982 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.761 4.799 6.649 1.00 0.00 H new ATOM 385 N GLN A 26 5.527 4.291 -1.270 1.00 0.00 N ATOM 386 CA GLN A 26 5.465 5.469 -2.151 1.00 0.00 C ATOM 387 C GLN A 26 5.246 6.714 -1.294 1.00 0.00 C ATOM 388 O GLN A 26 4.142 6.989 -0.823 1.00 0.00 O ATOM 389 CB GLN A 26 4.291 5.323 -3.119 1.00 0.00 C ATOM 390 CG GLN A 26 4.269 6.404 -4.204 1.00 0.00 C ATOM 391 CD GLN A 26 2.941 6.345 -4.959 1.00 0.00 C ATOM 392 OE1 GLN A 26 1.916 6.930 -4.383 1.00 0.00 O flip ATOM 393 NE2 GLN A 26 2.806 5.836 -6.057 1.00 0.00 N flip ATOM 0 H GLN A 26 4.823 4.291 -0.532 1.00 0.00 H new ATOM 0 HA GLN A 26 6.395 5.555 -2.714 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.338 4.342 -3.592 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.358 5.361 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 26 4.400 7.388 -3.754 1.00 0.00 H new ATOM 0 HG3 GLN A 26 5.099 6.257 -4.895 1.00 0.00 H new ATOM 0 HE21 GLN A 26 3.599 5.380 -6.509 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.900 5.865 -6.525 1.00 0.00 H new ATOM 402 N MET A 27 6.355 7.367 -1.007 1.00 0.00 N ATOM 403 CA MET A 27 6.342 8.686 -0.339 1.00 0.00 C ATOM 404 C MET A 27 5.672 9.775 -1.207 1.00 0.00 C ATOM 405 O MET A 27 5.404 9.592 -2.395 1.00 0.00 O ATOM 406 CB MET A 27 7.759 9.093 0.084 1.00 0.00 C ATOM 407 CG MET A 27 8.816 8.997 -1.016 1.00 0.00 C ATOM 408 SD MET A 27 9.786 7.458 -0.884 1.00 0.00 S ATOM 409 CE MET A 27 9.691 6.837 -2.546 1.00 0.00 C ATOM 0 H MET A 27 7.289 7.017 -1.221 1.00 0.00 H new ATOM 0 HA MET A 27 5.734 8.591 0.560 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.731 10.119 0.451 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.067 8.464 0.919 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.331 9.040 -1.991 1.00 0.00 H new ATOM 0 HG3 MET A 27 9.485 9.856 -0.954 1.00 0.00 H new ATOM 0 HE1 MET A 27 10.067 5.814 -2.574 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.654 6.852 -2.881 1.00 0.00 H new ATOM 0 HE3 MET A 27 10.294 7.463 -3.203 1.00 0.00 H new ATOM 419 N ALA A 28 5.532 10.946 -0.592 1.00 0.00 N ATOM 420 CA ALA A 28 4.976 12.157 -1.221 1.00 0.00 C ATOM 421 C ALA A 28 6.131 13.040 -1.716 1.00 0.00 C ATOM 422 O ALA A 28 6.928 13.497 -0.902 1.00 0.00 O ATOM 423 CB ALA A 28 4.176 12.914 -0.168 1.00 0.00 C ATOM 0 H ALA A 28 5.806 11.091 0.380 1.00 0.00 H new ATOM 0 HA ALA A 28 4.336 11.893 -2.063 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.754 13.816 -0.611 1.00 0.00 H new ATOM 0 HB2 ALA A 28 3.370 12.280 0.202 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.831 13.188 0.659 1.00 0.00 H new ATOM 429 N ASP A 29 6.334 13.028 -3.040 1.00 0.00 N ATOM 430 CA ASP A 29 7.390 13.787 -3.750 1.00 0.00 C ATOM 431 C ASP A 29 7.485 13.439 -5.240 1.00 0.00 C ATOM 432 O ASP A 29 7.639 14.340 -6.063 1.00 0.00 O ATOM 433 CB ASP A 29 8.800 13.596 -3.170 1.00 0.00 C ATOM 434 CG ASP A 29 9.328 14.839 -2.441 1.00 0.00 C ATOM 435 OD1 ASP A 29 8.513 15.628 -1.924 1.00 0.00 O ATOM 436 OD2 ASP A 29 10.567 14.982 -2.458 1.00 0.00 O ATOM 0 H ASP A 29 5.754 12.476 -3.672 1.00 0.00 H new ATOM 0 HA ASP A 29 7.071 14.820 -3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.790 12.754 -2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.486 13.337 -3.977 1.00 0.00 H new ATOM 442 N GLU A 30 7.615 12.136 -5.509 1.00 0.00 N ATOM 443 CA GLU A 30 7.786 11.586 -6.874 1.00 0.00 C ATOM 444 C GLU A 30 6.542 11.890 -7.744 1.00 0.00 C ATOM 445 O GLU A 30 5.866 12.893 -7.524 1.00 0.00 O ATOM 446 CB GLU A 30 8.089 10.093 -6.733 1.00 0.00 C ATOM 447 CG GLU A 30 9.100 9.635 -7.789 1.00 0.00 C ATOM 448 CD GLU A 30 8.604 8.415 -8.569 1.00 0.00 C ATOM 449 OE1 GLU A 30 8.617 7.313 -7.984 1.00 0.00 O ATOM 450 OE2 GLU A 30 8.099 8.653 -9.694 1.00 0.00 O ATOM 0 H GLU A 30 7.605 11.419 -4.783 1.00 0.00 H new ATOM 0 HA GLU A 30 8.619 12.058 -7.396 1.00 0.00 H new ATOM 0 HB2 GLU A 30 8.482 9.891 -5.737 1.00 0.00 H new ATOM 0 HB3 GLU A 30 7.167 9.520 -6.835 1.00 0.00 H new ATOM 0 HG2 GLU A 30 9.295 10.453 -8.482 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.046 9.395 -7.304 1.00 0.00 H new ATOM 457 N ALA A 31 6.169 10.983 -8.646 1.00 0.00 N ATOM 458 CA ALA A 31 4.928 11.087 -9.448 1.00 0.00 C ATOM 459 C ALA A 31 3.666 11.282 -8.578 1.00 0.00 C ATOM 460 O ALA A 31 2.655 11.819 -9.030 1.00 0.00 O ATOM 461 CB ALA A 31 4.795 9.837 -10.324 1.00 0.00 C ATOM 0 H ALA A 31 6.716 10.146 -8.850 1.00 0.00 H new ATOM 0 HA ALA A 31 5.005 11.977 -10.072 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.884 9.905 -10.918 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.657 9.764 -10.988 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.750 8.952 -9.690 1.00 0.00 H new ATOM 467 N CYS A 32 3.786 10.908 -7.307 1.00 0.00 N ATOM 468 CA CYS A 32 2.750 11.122 -6.291 1.00 0.00 C ATOM 469 C CYS A 32 3.162 12.289 -5.389 1.00 0.00 C ATOM 470 O CYS A 32 4.293 12.345 -4.897 1.00 0.00 O ATOM 471 CB CYS A 32 2.636 9.894 -5.414 1.00 0.00 C ATOM 472 SG CYS A 32 0.921 9.658 -4.831 1.00 0.00 S ATOM 0 H CYS A 32 4.617 10.440 -6.945 1.00 0.00 H new ATOM 0 HA CYS A 32 1.804 11.327 -6.791 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.958 9.014 -5.971 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.304 9.991 -4.558 1.00 0.00 H new ATOM 0 HG CYS A 32 0.771 8.438 -4.407 1.00 0.00 H new ATOM 477 N ASP A 33 2.151 13.057 -5.038 1.00 0.00 N ATOM 478 CA ASP A 33 2.269 14.164 -4.065 1.00 0.00 C ATOM 479 C ASP A 33 1.826 13.740 -2.659 1.00 0.00 C ATOM 480 O ASP A 33 1.878 14.508 -1.712 1.00 0.00 O ATOM 481 CB ASP A 33 1.424 15.343 -4.570 1.00 0.00 C ATOM 482 CG ASP A 33 1.654 16.678 -3.838 1.00 0.00 C ATOM 483 OD1 ASP A 33 2.596 16.772 -3.016 1.00 0.00 O ATOM 484 OD2 ASP A 33 0.903 17.610 -4.173 1.00 0.00 O ATOM 0 H ASP A 33 1.210 12.943 -5.414 1.00 0.00 H new ATOM 0 HA ASP A 33 3.316 14.457 -3.985 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.630 15.489 -5.630 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.370 15.077 -4.484 1.00 0.00 H new ATOM 490 N ILE A 34 1.307 12.511 -2.554 1.00 0.00 N ATOM 491 CA ILE A 34 0.811 11.979 -1.273 1.00 0.00 C ATOM 492 C ILE A 34 1.518 10.636 -1.059 1.00 0.00 C ATOM 493 O ILE A 34 2.045 10.031 -2.002 1.00 0.00 O ATOM 494 CB ILE A 34 -0.728 11.858 -1.245 1.00 0.00 C ATOM 495 CG1 ILE A 34 -1.228 10.623 -2.008 1.00 0.00 C ATOM 496 CG2 ILE A 34 -1.396 13.164 -1.735 1.00 0.00 C ATOM 497 CD1 ILE A 34 -2.731 10.371 -1.938 1.00 0.00 C ATOM 0 H ILE A 34 1.218 11.865 -3.338 1.00 0.00 H new ATOM 0 HA ILE A 34 1.040 12.661 -0.454 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.026 11.710 -0.207 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -0.943 10.724 -3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.712 9.745 -1.621 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.480 13.052 -1.705 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.099 13.990 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.081 13.373 -2.757 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.977 9.476 -2.510 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.028 10.231 -0.899 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.263 11.226 -2.356 1.00 0.00 H new ATOM 509 N ASN A 35 1.397 10.133 0.144 1.00 0.00 N ATOM 510 CA ASN A 35 1.905 8.790 0.449 1.00 0.00 C ATOM 511 C ASN A 35 0.889 7.743 -0.046 1.00 0.00 C ATOM 512 O ASN A 35 -0.325 7.959 -0.020 1.00 0.00 O ATOM 513 CB ASN A 35 2.128 8.653 1.950 1.00 0.00 C ATOM 514 CG ASN A 35 3.056 9.684 2.593 1.00 0.00 C ATOM 515 OD1 ASN A 35 3.944 10.271 2.001 1.00 0.00 O ATOM 516 ND2 ASN A 35 2.829 9.918 3.870 1.00 0.00 N ATOM 0 H ASN A 35 0.959 10.615 0.929 1.00 0.00 H new ATOM 0 HA ASN A 35 2.857 8.629 -0.056 1.00 0.00 H new ATOM 0 HB2 ASN A 35 1.159 8.708 2.446 1.00 0.00 H new ATOM 0 HB3 ASN A 35 2.531 7.660 2.147 1.00 0.00 H new ATOM 0 HD21 ASN A 35 3.400 10.597 4.373 1.00 0.00 H new ATOM 0 HD22 ASN A 35 2.082 9.420 4.355 1.00 0.00 H new ATOM 523 N ALA A 36 1.438 6.678 -0.602 1.00 0.00 N ATOM 524 CA ALA A 36 0.692 5.478 -1.042 1.00 0.00 C ATOM 525 C ALA A 36 1.539 4.208 -0.972 1.00 0.00 C ATOM 526 O ALA A 36 2.712 4.231 -0.603 1.00 0.00 O ATOM 527 CB ALA A 36 0.056 5.635 -2.427 1.00 0.00 C ATOM 0 H ALA A 36 2.441 6.607 -0.771 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.126 5.373 -0.329 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.475 4.720 -2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.644 6.470 -2.413 1.00 0.00 H new ATOM 0 HB3 ALA A 36 0.835 5.827 -3.165 1.00 0.00 H new ATOM 533 N ILE A 37 0.822 3.095 -1.004 1.00 0.00 N ATOM 534 CA ILE A 37 1.381 1.760 -0.795 1.00 0.00 C ATOM 535 C ILE A 37 1.043 0.945 -2.042 1.00 0.00 C ATOM 536 O ILE A 37 -0.124 0.652 -2.289 1.00 0.00 O ATOM 537 CB ILE A 37 0.778 1.086 0.456 1.00 0.00 C ATOM 538 CG1 ILE A 37 0.643 2.020 1.676 1.00 0.00 C ATOM 539 CG2 ILE A 37 1.543 -0.205 0.742 1.00 0.00 C ATOM 540 CD1 ILE A 37 1.895 2.810 2.079 1.00 0.00 C ATOM 0 H ILE A 37 -0.183 3.090 -1.179 1.00 0.00 H new ATOM 0 HA ILE A 37 2.457 1.822 -0.634 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.260 0.832 0.239 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.158 2.731 1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 37 0.329 1.421 2.531 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.124 -0.688 1.625 1.00 0.00 H new ATOM 0 HG22 ILE A 37 1.458 -0.875 -0.113 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.593 0.026 0.919 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.671 3.428 2.948 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.699 2.117 2.324 1.00 0.00 H new ATOM 0 HD13 ILE A 37 2.205 3.447 1.251 1.00 0.00 H new ATOM 552 N ILE A 38 2.100 0.733 -2.803 1.00 0.00 N ATOM 553 CA ILE A 38 2.073 -0.014 -4.065 1.00 0.00 C ATOM 554 C ILE A 38 2.015 -1.517 -3.764 1.00 0.00 C ATOM 555 O ILE A 38 3.025 -2.091 -3.385 1.00 0.00 O ATOM 556 CB ILE A 38 3.281 0.429 -4.908 1.00 0.00 C ATOM 557 CG1 ILE A 38 2.882 1.578 -5.817 1.00 0.00 C ATOM 558 CG2 ILE A 38 3.917 -0.599 -5.832 1.00 0.00 C ATOM 559 CD1 ILE A 38 3.234 2.907 -5.163 1.00 0.00 C ATOM 0 H ILE A 38 3.028 1.080 -2.563 1.00 0.00 H new ATOM 0 HA ILE A 38 1.182 0.198 -4.656 1.00 0.00 H new ATOM 0 HB ILE A 38 4.016 0.670 -4.140 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.393 1.488 -6.775 1.00 0.00 H new ATOM 0 HG13 ILE A 38 1.812 1.536 -6.021 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.755 -0.144 -6.360 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.275 -1.444 -5.244 1.00 0.00 H new ATOM 0 HG23 ILE A 38 3.178 -0.946 -6.554 1.00 0.00 H new ATOM 0 HD11 ILE A 38 2.944 3.725 -5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.702 2.999 -4.216 1.00 0.00 H new ATOM 0 HD13 ILE A 38 4.308 2.950 -4.982 1.00 0.00 H new ATOM 571 N PHE A 39 0.831 -2.101 -3.884 1.00 0.00 N ATOM 572 CA PHE A 39 0.589 -3.539 -3.664 1.00 0.00 C ATOM 573 C PHE A 39 0.596 -4.327 -4.980 1.00 0.00 C ATOM 574 O PHE A 39 0.191 -3.823 -6.010 1.00 0.00 O ATOM 575 CB PHE A 39 -0.739 -3.750 -2.943 1.00 0.00 C ATOM 576 CG PHE A 39 -0.694 -3.217 -1.515 1.00 0.00 C ATOM 577 CD1 PHE A 39 0.057 -3.948 -0.574 1.00 0.00 C ATOM 578 CD2 PHE A 39 -1.525 -2.153 -1.091 1.00 0.00 C ATOM 579 CE1 PHE A 39 -0.039 -3.665 0.801 1.00 0.00 C ATOM 580 CE2 PHE A 39 -1.621 -1.871 0.283 1.00 0.00 C ATOM 581 CZ PHE A 39 -0.898 -2.634 1.224 1.00 0.00 C ATOM 0 H PHE A 39 -0.012 -1.587 -4.142 1.00 0.00 H new ATOM 0 HA PHE A 39 1.403 -3.914 -3.044 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -1.536 -3.250 -3.494 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -0.980 -4.813 -2.928 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.715 -4.735 -0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -2.077 -1.567 -1.811 1.00 0.00 H new ATOM 0 HE1 PHE A 39 0.537 -4.230 1.519 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.254 -1.063 0.621 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.005 -2.425 2.278 1.00 0.00 H new ATOM 591 N HIS A 40 1.097 -5.547 -4.898 1.00 0.00 N ATOM 592 CA HIS A 40 1.211 -6.468 -6.050 1.00 0.00 C ATOM 593 C HIS A 40 0.750 -7.835 -5.563 1.00 0.00 C ATOM 594 O HIS A 40 1.500 -8.653 -5.014 1.00 0.00 O ATOM 595 CB HIS A 40 2.669 -6.613 -6.524 1.00 0.00 C ATOM 596 CG HIS A 40 3.382 -5.271 -6.618 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.147 -4.337 -7.527 1.00 0.00 N ATOM 598 CD2 HIS A 40 4.394 -4.870 -5.856 1.00 0.00 C ATOM 599 CE1 HIS A 40 4.051 -3.389 -7.370 1.00 0.00 C ATOM 600 NE2 HIS A 40 4.798 -3.692 -6.312 1.00 0.00 N ATOM 0 H HIS A 40 1.444 -5.945 -4.025 1.00 0.00 H new ATOM 0 HA HIS A 40 0.617 -6.081 -6.878 1.00 0.00 H new ATOM 0 HB2 HIS A 40 3.210 -7.262 -5.835 1.00 0.00 H new ATOM 0 HB3 HIS A 40 2.685 -7.100 -7.499 1.00 0.00 H new ATOM 0 HD2 HIS A 40 4.812 -5.406 -5.017 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.165 -2.515 -7.994 1.00 0.00 H new ATOM 0 HE2 HIS A 40 5.547 -3.121 -5.921 1.00 0.00 H new ATOM 609 N THR A 41 -0.560 -7.866 -5.429 1.00 0.00 N ATOM 610 CA THR A 41 -1.270 -9.077 -4.984 1.00 0.00 C ATOM 611 C THR A 41 -1.033 -10.214 -5.998 1.00 0.00 C ATOM 612 O THR A 41 -0.352 -10.050 -7.008 1.00 0.00 O ATOM 613 CB THR A 41 -2.772 -8.786 -4.848 1.00 0.00 C ATOM 614 OG1 THR A 41 -3.380 -8.823 -6.131 1.00 0.00 O ATOM 615 CG2 THR A 41 -3.075 -7.491 -4.103 1.00 0.00 C ATOM 0 H THR A 41 -1.168 -7.070 -5.620 1.00 0.00 H new ATOM 0 HA THR A 41 -0.888 -9.384 -4.010 1.00 0.00 H new ATOM 0 HB THR A 41 -3.206 -9.569 -4.226 1.00 0.00 H new ATOM 0 HG1 THR A 41 -2.859 -8.277 -6.756 1.00 0.00 H new ATOM 0 HG21 THR A 41 -4.154 -7.349 -4.044 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.661 -7.545 -3.096 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.627 -6.652 -4.635 1.00 0.00 H new ATOM 623 N LYS A 42 -1.668 -11.354 -5.750 1.00 0.00 N ATOM 624 CA LYS A 42 -1.528 -12.495 -6.667 1.00 0.00 C ATOM 625 C LYS A 42 -2.638 -12.568 -7.735 1.00 0.00 C ATOM 626 O LYS A 42 -2.539 -13.348 -8.687 1.00 0.00 O ATOM 627 CB LYS A 42 -1.416 -13.768 -5.824 1.00 0.00 C ATOM 628 CG LYS A 42 -0.271 -14.632 -6.344 1.00 0.00 C ATOM 629 CD LYS A 42 0.125 -15.651 -5.283 1.00 0.00 C ATOM 630 CE LYS A 42 0.920 -16.803 -5.885 1.00 0.00 C ATOM 631 NZ LYS A 42 -0.013 -17.674 -6.611 1.00 0.00 N ATOM 0 H LYS A 42 -2.272 -11.518 -4.945 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.620 -12.369 -7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -1.243 -13.509 -4.779 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -2.352 -14.325 -5.864 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.574 -15.143 -7.258 1.00 0.00 H new ATOM 0 HG3 LYS A 42 0.584 -14.006 -6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.719 -15.162 -4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -0.770 -16.040 -4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.688 -16.424 -6.559 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.431 -17.363 -5.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.416 -18.613 -6.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -0.895 -17.766 -6.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -0.221 -17.260 -7.542 1.00 0.00 H new ATOM 645 N LYS A 43 -3.622 -11.688 -7.617 1.00 0.00 N ATOM 646 CA LYS A 43 -4.763 -11.586 -8.558 1.00 0.00 C ATOM 647 C LYS A 43 -5.267 -10.138 -8.732 1.00 0.00 C ATOM 648 O LYS A 43 -6.469 -9.852 -8.769 1.00 0.00 O ATOM 649 CB LYS A 43 -5.854 -12.539 -8.077 1.00 0.00 C ATOM 650 CG LYS A 43 -6.737 -12.992 -9.249 1.00 0.00 C ATOM 651 CD LYS A 43 -7.595 -14.195 -8.841 1.00 0.00 C ATOM 652 CE LYS A 43 -8.304 -14.817 -10.044 1.00 0.00 C ATOM 653 NZ LYS A 43 -9.576 -14.130 -10.327 1.00 0.00 N ATOM 0 H LYS A 43 -3.664 -11.008 -6.858 1.00 0.00 H new ATOM 0 HA LYS A 43 -4.439 -11.879 -9.557 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -5.400 -13.408 -7.601 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.467 -12.046 -7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.379 -12.171 -9.567 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.112 -13.256 -10.102 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.966 -14.945 -8.361 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.335 -13.881 -8.105 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.656 -14.763 -10.919 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.493 -15.873 -9.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -10.035 -14.574 -11.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.202 -14.203 -9.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.391 -13.128 -10.533 1.00 0.00 H new ATOM 667 N ARG A 44 -4.319 -9.212 -8.779 1.00 0.00 N ATOM 668 CA ARG A 44 -4.579 -7.769 -8.947 1.00 0.00 C ATOM 669 C ARG A 44 -3.230 -7.084 -9.158 1.00 0.00 C ATOM 670 O ARG A 44 -2.249 -7.353 -8.454 1.00 0.00 O ATOM 671 CB ARG A 44 -5.248 -7.212 -7.695 1.00 0.00 C ATOM 672 CG ARG A 44 -6.349 -6.193 -7.956 1.00 0.00 C ATOM 673 CD ARG A 44 -7.231 -6.081 -6.703 1.00 0.00 C ATOM 674 NE ARG A 44 -8.238 -7.155 -6.665 1.00 0.00 N ATOM 675 CZ ARG A 44 -9.415 -7.083 -6.025 1.00 0.00 C ATOM 676 NH1 ARG A 44 -9.713 -6.045 -5.264 1.00 0.00 N ATOM 677 NH2 ARG A 44 -10.292 -8.062 -6.109 1.00 0.00 N ATOM 0 H ARG A 44 -3.327 -9.435 -8.701 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.240 -7.594 -9.796 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -5.668 -8.041 -7.126 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -4.485 -6.749 -7.069 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -5.915 -5.223 -8.199 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -6.949 -6.498 -8.813 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.608 -6.131 -5.810 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -7.729 -5.111 -6.690 1.00 0.00 H new ATOM 0 HE ARG A 44 -8.024 -8.019 -7.163 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -9.044 -5.283 -5.156 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -10.612 -6.006 -4.784 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.081 -8.890 -6.666 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -11.183 -7.993 -5.617 1.00 0.00 H new ATOM 691 N LYS A 45 -3.208 -6.294 -10.218 1.00 0.00 N ATOM 692 CA LYS A 45 -2.035 -5.486 -10.610 1.00 0.00 C ATOM 693 C LYS A 45 -1.626 -4.512 -9.489 1.00 0.00 C ATOM 694 O LYS A 45 -2.223 -4.483 -8.410 1.00 0.00 O ATOM 695 CB LYS A 45 -2.395 -4.775 -11.924 1.00 0.00 C ATOM 696 CG LYS A 45 -3.508 -3.726 -11.802 1.00 0.00 C ATOM 697 CD LYS A 45 -4.022 -3.323 -13.181 1.00 0.00 C ATOM 698 CE LYS A 45 -4.542 -1.883 -13.199 1.00 0.00 C ATOM 699 NZ LYS A 45 -3.392 -0.963 -13.102 1.00 0.00 N ATOM 0 H LYS A 45 -4.005 -6.185 -10.845 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.159 -6.115 -10.769 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -1.500 -4.292 -12.316 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.699 -5.524 -12.655 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.328 -4.126 -11.205 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.131 -2.848 -11.278 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.220 -3.429 -13.912 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.820 -4.001 -13.483 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.100 -1.694 -14.116 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.228 -1.719 -12.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.655 -0.036 -13.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -3.118 -0.854 -12.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.591 -1.351 -13.640 1.00 0.00 H new ATOM 713 N SER A 46 -0.606 -3.694 -9.777 1.00 0.00 N ATOM 714 CA SER A 46 -0.133 -2.643 -8.847 1.00 0.00 C ATOM 715 C SER A 46 -1.279 -1.783 -8.302 1.00 0.00 C ATOM 716 O SER A 46 -2.088 -1.231 -9.051 1.00 0.00 O ATOM 717 CB SER A 46 0.958 -1.778 -9.477 1.00 0.00 C ATOM 718 OG SER A 46 0.891 -1.842 -10.909 1.00 0.00 O ATOM 0 H SER A 46 -0.084 -3.735 -10.652 1.00 0.00 H new ATOM 0 HA SER A 46 0.306 -3.162 -7.995 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.845 -0.745 -9.148 1.00 0.00 H new ATOM 0 HB3 SER A 46 1.938 -2.115 -9.138 1.00 0.00 H new ATOM 0 HG SER A 46 1.596 -1.281 -11.295 1.00 0.00 H new ATOM 724 N VAL A 47 -1.394 -1.841 -6.989 1.00 0.00 N ATOM 725 CA VAL A 47 -2.457 -1.168 -6.226 1.00 0.00 C ATOM 726 C VAL A 47 -1.832 -0.042 -5.406 1.00 0.00 C ATOM 727 O VAL A 47 -0.988 -0.285 -4.558 1.00 0.00 O ATOM 728 CB VAL A 47 -3.175 -2.258 -5.382 1.00 0.00 C ATOM 729 CG1 VAL A 47 -3.639 -1.841 -3.981 1.00 0.00 C ATOM 730 CG2 VAL A 47 -4.328 -2.858 -6.198 1.00 0.00 C ATOM 0 H VAL A 47 -0.745 -2.364 -6.401 1.00 0.00 H new ATOM 0 HA VAL A 47 -3.210 -0.695 -6.857 1.00 0.00 H new ATOM 0 HB VAL A 47 -2.412 -3.008 -5.174 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.125 -2.686 -3.492 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.778 -1.526 -3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -4.345 -1.014 -4.062 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -4.832 -3.623 -5.607 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -5.038 -2.072 -6.457 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -3.934 -3.306 -7.110 1.00 0.00 H new ATOM 740 N CYS A 48 -2.300 1.177 -5.638 1.00 0.00 N ATOM 741 CA CYS A 48 -1.796 2.342 -4.888 1.00 0.00 C ATOM 742 C CYS A 48 -2.792 2.805 -3.832 1.00 0.00 C ATOM 743 O CYS A 48 -3.898 3.270 -4.133 1.00 0.00 O ATOM 744 CB CYS A 48 -1.448 3.481 -5.843 1.00 0.00 C ATOM 745 SG CYS A 48 0.012 3.095 -6.862 1.00 0.00 S ATOM 0 H CYS A 48 -3.019 1.394 -6.328 1.00 0.00 H new ATOM 0 HA CYS A 48 -0.889 2.035 -4.367 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -2.300 3.683 -6.492 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -1.261 4.390 -5.271 1.00 0.00 H new ATOM 0 HG CYS A 48 0.263 4.093 -7.656 1.00 0.00 H new ATOM 750 N ALA A 49 -2.405 2.532 -2.598 1.00 0.00 N ATOM 751 CA ALA A 49 -3.284 2.824 -1.458 1.00 0.00 C ATOM 752 C ALA A 49 -2.649 3.765 -0.444 1.00 0.00 C ATOM 753 O ALA A 49 -1.595 3.484 0.111 1.00 0.00 O ATOM 754 CB ALA A 49 -3.580 1.462 -0.839 1.00 0.00 C ATOM 0 H ALA A 49 -1.506 2.116 -2.353 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.185 3.344 -1.783 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -4.234 1.589 0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -4.071 0.826 -1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -2.647 0.996 -0.522 1.00 0.00 H new ATOM 760 N ASP A 50 -3.368 4.822 -0.077 1.00 0.00 N ATOM 761 CA ASP A 50 -2.821 5.818 0.866 1.00 0.00 C ATOM 762 C ASP A 50 -2.646 5.210 2.273 1.00 0.00 C ATOM 763 O ASP A 50 -3.569 4.523 2.727 1.00 0.00 O ATOM 764 CB ASP A 50 -3.702 7.072 0.898 1.00 0.00 C ATOM 765 CG ASP A 50 -3.038 8.280 1.565 1.00 0.00 C ATOM 766 OD1 ASP A 50 -3.170 9.385 1.016 1.00 0.00 O ATOM 767 OD2 ASP A 50 -2.547 8.092 2.700 1.00 0.00 O ATOM 0 H ASP A 50 -4.314 5.018 -0.405 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.833 6.116 0.516 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -3.976 7.338 -0.123 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -4.627 6.841 1.426 1.00 0.00 H new ATOM 773 N PRO A 51 -1.537 5.453 2.976 1.00 0.00 N ATOM 774 CA PRO A 51 -1.327 5.084 4.391 1.00 0.00 C ATOM 775 C PRO A 51 -2.130 5.935 5.391 1.00 0.00 C ATOM 776 O PRO A 51 -1.626 6.393 6.415 1.00 0.00 O ATOM 777 CB PRO A 51 0.176 5.074 4.627 1.00 0.00 C ATOM 778 CG PRO A 51 0.643 6.124 3.641 1.00 0.00 C ATOM 779 CD PRO A 51 -0.268 5.933 2.424 1.00 0.00 C ATOM 0 HA PRO A 51 -1.732 4.090 4.582 1.00 0.00 H new ATOM 0 HB2 PRO A 51 0.432 5.333 5.654 1.00 0.00 H new ATOM 0 HB3 PRO A 51 0.616 4.097 4.426 1.00 0.00 H new ATOM 0 HG2 PRO A 51 0.549 7.128 4.055 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.692 5.985 3.379 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -0.402 6.868 1.880 1.00 0.00 H new ATOM 0 HD3 PRO A 51 0.155 5.214 1.723 1.00 0.00 H new ATOM 787 N LYS A 52 -3.415 6.044 5.090 1.00 0.00 N ATOM 788 CA LYS A 52 -4.413 6.688 5.953 1.00 0.00 C ATOM 789 C LYS A 52 -5.388 5.674 6.579 1.00 0.00 C ATOM 790 O LYS A 52 -6.122 5.997 7.505 1.00 0.00 O ATOM 791 CB LYS A 52 -5.188 7.749 5.169 1.00 0.00 C ATOM 792 CG LYS A 52 -4.394 9.048 5.029 1.00 0.00 C ATOM 793 CD LYS A 52 -4.937 9.798 3.813 1.00 0.00 C ATOM 794 CE LYS A 52 -5.613 11.132 4.128 1.00 0.00 C ATOM 795 NZ LYS A 52 -4.605 12.181 4.333 1.00 0.00 N ATOM 0 H LYS A 52 -3.809 5.682 4.222 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.871 7.164 6.770 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.431 7.363 4.179 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -6.133 7.954 5.672 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.494 9.656 5.928 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.332 8.835 4.904 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.116 9.978 3.119 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.653 9.157 3.299 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -6.278 11.412 3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.230 11.032 5.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -5.080 13.082 4.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -3.987 11.919 5.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.033 12.287 3.471 1.00 0.00 H new ATOM 809 N GLN A 53 -5.402 4.469 6.010 1.00 0.00 N ATOM 810 CA GLN A 53 -6.252 3.364 6.497 1.00 0.00 C ATOM 811 C GLN A 53 -5.416 2.415 7.362 1.00 0.00 C ATOM 812 O GLN A 53 -4.197 2.330 7.188 1.00 0.00 O ATOM 813 CB GLN A 53 -6.824 2.586 5.320 1.00 0.00 C ATOM 814 CG GLN A 53 -7.724 3.402 4.383 1.00 0.00 C ATOM 815 CD GLN A 53 -7.084 3.512 3.004 1.00 0.00 C ATOM 816 OE1 GLN A 53 -7.144 2.633 2.150 1.00 0.00 O ATOM 817 NE2 GLN A 53 -6.360 4.573 2.761 1.00 0.00 N ATOM 0 H GLN A 53 -4.830 4.224 5.202 1.00 0.00 H new ATOM 0 HA GLN A 53 -7.068 3.782 7.086 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -5.998 2.174 4.740 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -7.396 1.741 5.705 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -8.702 2.928 4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -7.886 4.397 4.797 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -6.295 5.317 3.456 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -5.860 4.657 1.876 1.00 0.00 H new ATOM 826 N ASN A 54 -6.125 1.542 8.065 1.00 0.00 N ATOM 827 CA ASN A 54 -5.537 0.509 8.940 1.00 0.00 C ATOM 828 C ASN A 54 -5.008 -0.698 8.157 1.00 0.00 C ATOM 829 O ASN A 54 -3.858 -1.044 8.312 1.00 0.00 O ATOM 830 CB ASN A 54 -6.573 0.065 9.987 1.00 0.00 C ATOM 831 CG ASN A 54 -7.853 -0.469 9.344 1.00 0.00 C ATOM 832 OD1 ASN A 54 -8.523 0.194 8.566 1.00 0.00 O ATOM 833 ND2 ASN A 54 -8.043 -1.764 9.398 1.00 0.00 N ATOM 0 H ASN A 54 -7.145 1.523 8.050 1.00 0.00 H new ATOM 0 HA ASN A 54 -4.677 0.954 9.441 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -6.138 -0.707 10.621 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.818 0.908 10.633 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -8.741 -2.203 8.797 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -7.493 -2.334 10.041 1.00 0.00 H new ATOM 840 N TRP A 55 -5.813 -1.248 7.240 1.00 0.00 N ATOM 841 CA TRP A 55 -5.408 -2.397 6.390 1.00 0.00 C ATOM 842 C TRP A 55 -4.070 -2.170 5.664 1.00 0.00 C ATOM 843 O TRP A 55 -3.142 -2.973 5.735 1.00 0.00 O ATOM 844 CB TRP A 55 -6.518 -2.737 5.375 1.00 0.00 C ATOM 845 CG TRP A 55 -6.615 -1.748 4.208 1.00 0.00 C ATOM 846 CD1 TRP A 55 -7.283 -0.595 4.197 1.00 0.00 C ATOM 847 CD2 TRP A 55 -5.934 -1.827 2.999 1.00 0.00 C ATOM 848 NE1 TRP A 55 -7.031 0.064 3.077 1.00 0.00 N ATOM 849 CE2 TRP A 55 -6.238 -0.644 2.288 1.00 0.00 C ATOM 850 CE3 TRP A 55 -5.197 -2.850 2.376 1.00 0.00 C ATOM 851 CZ2 TRP A 55 -5.859 -0.497 0.929 1.00 0.00 C ATOM 852 CZ3 TRP A 55 -4.837 -2.714 1.020 1.00 0.00 C ATOM 853 CH2 TRP A 55 -5.171 -1.552 0.302 1.00 0.00 C ATOM 0 H TRP A 55 -6.761 -0.918 7.059 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.260 -3.242 7.063 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.340 -3.736 4.978 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.476 -2.766 5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.934 -0.249 4.986 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -7.397 0.989 2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.910 -3.731 2.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.094 0.407 0.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.299 -3.510 0.527 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.897 -1.469 -0.739 1.00 0.00 H new ATOM 864 N VAL A 56 -3.966 -0.984 5.071 1.00 0.00 N ATOM 865 CA VAL A 56 -2.744 -0.507 4.391 1.00 0.00 C ATOM 866 C VAL A 56 -1.599 -0.368 5.390 1.00 0.00 C ATOM 867 O VAL A 56 -0.569 -1.016 5.242 1.00 0.00 O ATOM 868 CB VAL A 56 -3.097 0.779 3.638 1.00 0.00 C ATOM 869 CG1 VAL A 56 -2.162 1.961 3.805 1.00 0.00 C ATOM 870 CG2 VAL A 56 -2.934 0.451 2.183 1.00 0.00 C ATOM 0 H VAL A 56 -4.732 -0.311 5.043 1.00 0.00 H new ATOM 0 HA VAL A 56 -2.381 -1.225 3.655 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.079 1.065 4.016 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -2.531 2.802 3.218 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.117 2.244 4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -1.165 1.688 3.460 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.171 1.330 1.583 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -1.905 0.148 1.991 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.607 -0.363 1.916 1.00 0.00 H new ATOM 880 N LYS A 57 -1.878 0.448 6.398 1.00 0.00 N ATOM 881 CA LYS A 57 -0.939 0.679 7.501 1.00 0.00 C ATOM 882 C LYS A 57 -0.457 -0.608 8.164 1.00 0.00 C ATOM 883 O LYS A 57 0.697 -0.650 8.559 1.00 0.00 O ATOM 884 CB LYS A 57 -1.530 1.641 8.529 1.00 0.00 C ATOM 885 CG LYS A 57 -1.072 3.079 8.241 1.00 0.00 C ATOM 886 CD LYS A 57 0.049 3.598 9.155 1.00 0.00 C ATOM 887 CE LYS A 57 1.191 2.614 9.418 1.00 0.00 C ATOM 888 NZ LYS A 57 2.463 3.294 9.652 1.00 0.00 N ATOM 0 H LYS A 57 -2.752 0.967 6.479 1.00 0.00 H new ATOM 0 HA LYS A 57 -0.056 1.140 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.618 1.587 8.504 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -1.220 1.348 9.532 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -0.733 3.136 7.207 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -1.931 3.743 8.332 1.00 0.00 H new ATOM 0 HD2 LYS A 57 0.466 4.502 8.712 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.389 3.884 10.111 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.946 1.998 10.283 1.00 0.00 H new ATOM 0 HE3 LYS A 57 1.292 1.941 8.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 3.207 2.588 9.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 2.712 3.862 8.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 2.376 3.917 10.480 1.00 0.00 H new ATOM 902 N ARG A 58 -1.265 -1.649 8.097 1.00 0.00 N ATOM 903 CA ARG A 58 -0.957 -3.006 8.565 1.00 0.00 C ATOM 904 C ARG A 58 0.041 -3.726 7.659 1.00 0.00 C ATOM 905 O ARG A 58 1.103 -4.154 8.125 1.00 0.00 O ATOM 906 CB ARG A 58 -2.247 -3.838 8.607 1.00 0.00 C ATOM 907 CG ARG A 58 -2.271 -4.740 9.839 1.00 0.00 C ATOM 908 CD ARG A 58 -2.691 -3.942 11.065 1.00 0.00 C ATOM 909 NE ARG A 58 -4.161 -3.808 11.099 1.00 0.00 N ATOM 910 CZ ARG A 58 -4.867 -3.334 12.118 1.00 0.00 C ATOM 911 NH1 ARG A 58 -4.276 -2.826 13.199 1.00 0.00 N ATOM 912 NH2 ARG A 58 -6.197 -3.357 12.101 1.00 0.00 N ATOM 0 H ARG A 58 -2.201 -1.578 7.697 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.513 -2.907 9.555 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -3.112 -3.175 8.619 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -2.323 -4.445 7.705 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -2.963 -5.567 9.680 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.285 -5.175 10.000 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -2.342 -4.439 11.970 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -2.228 -2.956 11.044 1.00 0.00 H new ATOM 0 HE ARG A 58 -4.677 -4.104 10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -3.258 -2.795 13.257 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -4.842 -2.468 13.969 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -6.690 -3.743 11.296 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -6.724 -2.988 12.893 1.00 0.00 H new ATOM 926 N ALA A 59 -0.268 -3.806 6.374 1.00 0.00 N ATOM 927 CA ALA A 59 0.666 -4.390 5.385 1.00 0.00 C ATOM 928 C ALA A 59 2.004 -3.636 5.386 1.00 0.00 C ATOM 929 O ALA A 59 3.037 -4.231 5.679 1.00 0.00 O ATOM 930 CB ALA A 59 -0.005 -4.401 4.025 1.00 0.00 C ATOM 0 H ALA A 59 -1.150 -3.480 5.979 1.00 0.00 H new ATOM 0 HA ALA A 59 0.903 -5.420 5.652 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.674 -4.829 3.288 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.914 -5.001 4.073 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.258 -3.381 3.736 1.00 0.00 H new ATOM 936 N VAL A 60 1.902 -2.303 5.437 1.00 0.00 N ATOM 937 CA VAL A 60 3.074 -1.417 5.618 1.00 0.00 C ATOM 938 C VAL A 60 3.776 -1.644 6.956 1.00 0.00 C ATOM 939 O VAL A 60 4.985 -1.611 6.995 1.00 0.00 O ATOM 940 CB VAL A 60 2.720 0.057 5.366 1.00 0.00 C ATOM 941 CG1 VAL A 60 3.693 1.121 5.902 1.00 0.00 C ATOM 942 CG2 VAL A 60 2.727 0.157 3.862 1.00 0.00 C ATOM 0 H VAL A 60 1.016 -1.804 5.355 1.00 0.00 H new ATOM 0 HA VAL A 60 3.802 -1.692 4.855 1.00 0.00 H new ATOM 0 HB VAL A 60 1.788 0.273 5.888 1.00 0.00 H new ATOM 0 HG11 VAL A 60 3.319 2.114 5.653 1.00 0.00 H new ATOM 0 HG12 VAL A 60 3.776 1.025 6.985 1.00 0.00 H new ATOM 0 HG13 VAL A 60 4.674 0.978 5.449 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.485 1.177 3.564 1.00 0.00 H new ATOM 0 HG22 VAL A 60 3.715 -0.106 3.484 1.00 0.00 H new ATOM 0 HG23 VAL A 60 1.986 -0.527 3.448 1.00 0.00 H new ATOM 952 N ASN A 61 3.021 -1.840 8.024 1.00 0.00 N ATOM 953 CA ASN A 61 3.561 -2.067 9.382 1.00 0.00 C ATOM 954 C ASN A 61 4.603 -3.194 9.407 1.00 0.00 C ATOM 955 O ASN A 61 5.747 -2.967 9.812 1.00 0.00 O ATOM 956 CB ASN A 61 2.409 -2.430 10.308 1.00 0.00 C ATOM 957 CG ASN A 61 2.853 -2.378 11.759 1.00 0.00 C ATOM 958 OD1 ASN A 61 3.334 -3.339 12.331 1.00 0.00 O ATOM 959 ND2 ASN A 61 2.777 -1.192 12.322 1.00 0.00 N ATOM 0 H ASN A 61 2.002 -1.849 7.987 1.00 0.00 H new ATOM 0 HA ASN A 61 4.056 -1.153 9.710 1.00 0.00 H new ATOM 0 HB2 ASN A 61 1.579 -1.742 10.151 1.00 0.00 H new ATOM 0 HB3 ASN A 61 2.044 -3.429 10.069 1.00 0.00 H new ATOM 0 HD21 ASN A 61 3.128 -1.054 13.270 1.00 0.00 H new ATOM 0 HD22 ASN A 61 2.367 -0.410 11.811 1.00 0.00 H new ATOM 966 N LEU A 62 4.220 -4.347 8.879 1.00 0.00 N ATOM 967 CA LEU A 62 5.152 -5.480 8.723 1.00 0.00 C ATOM 968 C LEU A 62 6.367 -5.114 7.850 1.00 0.00 C ATOM 969 O LEU A 62 7.506 -5.266 8.292 1.00 0.00 O ATOM 970 CB LEU A 62 4.445 -6.732 8.202 1.00 0.00 C ATOM 971 CG LEU A 62 3.631 -7.376 9.329 1.00 0.00 C ATOM 972 CD1 LEU A 62 2.166 -6.939 9.284 1.00 0.00 C ATOM 973 CD2 LEU A 62 3.716 -8.901 9.196 1.00 0.00 C ATOM 0 H LEU A 62 3.273 -4.534 8.548 1.00 0.00 H new ATOM 0 HA LEU A 62 5.531 -5.712 9.718 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.790 -6.471 7.371 1.00 0.00 H new ATOM 0 HB3 LEU A 62 5.178 -7.442 7.819 1.00 0.00 H new ATOM 0 HG LEU A 62 4.047 -7.053 10.283 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.619 -7.415 10.098 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.106 -5.856 9.391 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.727 -7.234 8.331 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.139 -9.369 9.994 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.312 -9.205 8.230 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.757 -9.215 9.269 1.00 0.00 H new ATOM 985 N LEU A 63 6.106 -4.436 6.731 1.00 0.00 N ATOM 986 CA LEU A 63 7.155 -3.847 5.875 1.00 0.00 C ATOM 987 C LEU A 63 8.031 -2.824 6.613 1.00 0.00 C ATOM 988 O LEU A 63 9.189 -2.677 6.283 1.00 0.00 O ATOM 989 CB LEU A 63 6.538 -3.272 4.593 1.00 0.00 C ATOM 990 CG LEU A 63 7.214 -2.052 3.938 1.00 0.00 C ATOM 991 CD1 LEU A 63 7.049 -2.068 2.426 1.00 0.00 C ATOM 992 CD2 LEU A 63 6.653 -0.762 4.547 1.00 0.00 C ATOM 0 H LEU A 63 5.160 -4.276 6.386 1.00 0.00 H new ATOM 0 HA LEU A 63 7.834 -4.651 5.593 1.00 0.00 H new ATOM 0 HB2 LEU A 63 6.506 -4.071 3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.506 -3.001 4.814 1.00 0.00 H new ATOM 0 HG LEU A 63 8.284 -2.098 4.139 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.538 -1.193 1.997 1.00 0.00 H new ATOM 0 HD12 LEU A 63 7.502 -2.972 2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.988 -2.050 2.176 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.133 0.099 4.082 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.578 -0.715 4.374 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.849 -0.751 5.619 1.00 0.00 H new ATOM 1004 N SER A 64 7.468 -2.121 7.595 1.00 0.00 N ATOM 1005 CA SER A 64 8.168 -1.078 8.352 1.00 0.00 C ATOM 1006 C SER A 64 9.279 -1.718 9.187 1.00 0.00 C ATOM 1007 O SER A 64 10.433 -1.525 8.835 1.00 0.00 O ATOM 1008 CB SER A 64 7.163 -0.304 9.222 1.00 0.00 C ATOM 1009 OG SER A 64 7.725 0.923 9.688 1.00 0.00 O ATOM 0 H SER A 64 6.502 -2.259 7.892 1.00 0.00 H new ATOM 0 HA SER A 64 8.630 -0.362 7.672 1.00 0.00 H new ATOM 0 HB2 SER A 64 6.261 -0.099 8.646 1.00 0.00 H new ATOM 0 HB3 SER A 64 6.865 -0.917 10.072 1.00 0.00 H new ATOM 0 HG SER A 64 7.066 1.397 10.237 1.00 0.00 H new ATOM 1015 N LEU A 65 8.944 -2.817 9.850 1.00 0.00 N ATOM 1016 CA LEU A 65 9.961 -3.638 10.563 1.00 0.00 C ATOM 1017 C LEU A 65 10.983 -4.306 9.603 1.00 0.00 C ATOM 1018 O LEU A 65 12.105 -4.601 9.997 1.00 0.00 O ATOM 1019 CB LEU A 65 9.245 -4.683 11.430 1.00 0.00 C ATOM 1020 CG LEU A 65 8.471 -4.001 12.567 1.00 0.00 C ATOM 1021 CD1 LEU A 65 7.272 -4.850 12.973 1.00 0.00 C ATOM 1022 CD2 LEU A 65 9.372 -3.668 13.751 1.00 0.00 C ATOM 0 H LEU A 65 7.991 -3.173 9.919 1.00 0.00 H new ATOM 0 HA LEU A 65 10.546 -2.972 11.197 1.00 0.00 H new ATOM 0 HB2 LEU A 65 8.560 -5.266 10.815 1.00 0.00 H new ATOM 0 HB3 LEU A 65 9.973 -5.380 11.845 1.00 0.00 H new ATOM 0 HG LEU A 65 8.095 -3.047 12.198 1.00 0.00 H new ATOM 0 HD11 LEU A 65 6.732 -4.355 13.780 1.00 0.00 H new ATOM 0 HD12 LEU A 65 6.609 -4.976 12.117 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.616 -5.827 13.313 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.783 -3.187 14.532 1.00 0.00 H new ATOM 0 HD22 LEU A 65 9.813 -4.585 14.142 1.00 0.00 H new ATOM 0 HD23 LEU A 65 10.165 -2.994 13.427 1.00 0.00 H new ATOM 1034 N ARG A 66 10.566 -4.502 8.354 1.00 0.00 N ATOM 1035 CA ARG A 66 11.395 -5.121 7.287 1.00 0.00 C ATOM 1036 C ARG A 66 12.311 -4.097 6.582 1.00 0.00 C ATOM 1037 O ARG A 66 13.535 -4.155 6.707 1.00 0.00 O ATOM 1038 CB ARG A 66 10.434 -5.842 6.335 1.00 0.00 C ATOM 1039 CG ARG A 66 11.031 -7.100 5.706 1.00 0.00 C ATOM 1040 CD ARG A 66 11.697 -6.823 4.356 1.00 0.00 C ATOM 1041 NE ARG A 66 11.052 -7.669 3.342 1.00 0.00 N ATOM 1042 CZ ARG A 66 11.469 -7.879 2.094 1.00 0.00 C ATOM 1043 NH1 ARG A 66 12.584 -7.330 1.633 1.00 0.00 N ATOM 1044 NH2 ARG A 66 10.777 -8.659 1.287 1.00 0.00 N ATOM 0 H ARG A 66 9.634 -4.237 8.037 1.00 0.00 H new ATOM 0 HA ARG A 66 12.094 -5.841 7.712 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.529 -6.112 6.880 1.00 0.00 H new ATOM 0 HB3 ARG A 66 10.136 -5.155 5.543 1.00 0.00 H new ATOM 0 HG2 ARG A 66 11.765 -7.530 6.388 1.00 0.00 H new ATOM 0 HG3 ARG A 66 10.245 -7.844 5.574 1.00 0.00 H new ATOM 0 HD2 ARG A 66 11.597 -5.770 4.092 1.00 0.00 H new ATOM 0 HD3 ARG A 66 12.764 -7.039 4.408 1.00 0.00 H new ATOM 0 HE ARG A 66 10.195 -8.145 3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 66 13.145 -6.730 2.238 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.881 -7.507 0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 66 9.920 -9.103 1.618 1.00 0.00 H new ATOM 0 HH22 ARG A 66 11.098 -8.818 0.332 1.00 0.00 H new