USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 476 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 15 HIS : no HE2:sc= -6.57! C(o=-6.6!,f=-11!) USER MOD Set 1.2: A 30 THR OG1 : rot 180:sc= 0.15 USER MOD Set 1.3: A 37 GLN : amide:sc= -0.128 K(o=-6.6,f=-6) USER MOD Set 2.1: A 31 CYS SG : rot 21:sc= -0.268 USER MOD Set 2.2: A 34 CYS SG : rot -149:sc= -0.169 USER MOD Set 2.3: A 54 HIS : no HD1:sc= 0.0296 X(o=-8.5,f=-8.9) USER MOD Set 2.4: A 59 HIS : no HD1:sc= -8.12! C(o=-8.5!,f=-8.4!) USER MOD Set 3.1: A 28 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 39 SER OG : rot -137:sc= 0.244 USER MOD Set 4.1: A 13 TYR OH : rot 100:sc= -0.782 USER MOD Set 4.2: A 68 HIS : no HD1:sc= -0.786 K(o=-1.6,f=2.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 HIS : no HD1:sc= -2.54! C(o=-2.5!,f=-3.6!) USER MOD Single : A 26 ASN : amide:sc= -2.21! C(o=-2.2!,f=-4.5!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 89:sc= 0.556 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl 157:sc= -0.0161 (180deg=-0.79) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0744 K(o=-0.074,f=-1.8!) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 8 7.944 -4.578 9.783 1.00 0.00 N ATOM 67 CA SER A 8 6.504 -4.357 9.837 1.00 0.00 C ATOM 68 C SER A 8 6.185 -3.011 10.481 1.00 0.00 C ATOM 69 O SER A 8 5.264 -2.902 11.290 1.00 0.00 O ATOM 70 CB SER A 8 5.822 -5.483 10.616 1.00 0.00 C ATOM 71 OG SER A 8 5.815 -6.688 9.870 1.00 0.00 O ATOM 0 HA SER A 8 6.124 -4.351 8.815 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.340 -5.640 11.562 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.799 -5.195 10.857 1.00 0.00 H new ATOM 0 HG SER A 8 5.375 -7.392 10.390 1.00 0.00 H new ATOM 77 N GLU A 9 6.953 -1.990 10.115 1.00 0.00 N ATOM 78 CA GLU A 9 6.753 -0.652 10.659 1.00 0.00 C ATOM 79 C GLU A 9 5.859 0.179 9.743 1.00 0.00 C ATOM 80 O GLU A 9 5.186 1.107 10.190 1.00 0.00 O ATOM 81 CB GLU A 9 8.098 0.051 10.851 1.00 0.00 C ATOM 82 CG GLU A 9 8.020 1.282 11.739 1.00 0.00 C ATOM 83 CD GLU A 9 8.053 0.938 13.216 1.00 0.00 C ATOM 84 OE1 GLU A 9 7.529 -0.133 13.587 1.00 0.00 O ATOM 85 OE2 GLU A 9 8.602 1.740 14.000 1.00 0.00 O ATOM 0 H GLU A 9 7.719 -2.063 9.445 1.00 0.00 H new ATOM 0 HA GLU A 9 6.261 -0.751 11.627 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.808 -0.654 11.283 1.00 0.00 H new ATOM 0 HB3 GLU A 9 8.489 0.341 9.876 1.00 0.00 H new ATOM 0 HG2 GLU A 9 8.852 1.947 11.506 1.00 0.00 H new ATOM 0 HG3 GLU A 9 7.103 1.828 11.517 1.00 0.00 H new ATOM 92 N ALA A 10 5.858 -0.162 8.458 1.00 0.00 N ATOM 93 CA ALA A 10 5.047 0.551 7.479 1.00 0.00 C ATOM 94 C ALA A 10 3.571 0.518 7.861 1.00 0.00 C ATOM 95 O ALA A 10 2.803 1.402 7.484 1.00 0.00 O ATOM 96 CB ALA A 10 5.249 -0.044 6.093 1.00 0.00 C ATOM 0 H ALA A 10 6.410 -0.928 8.071 1.00 0.00 H new ATOM 0 HA ALA A 10 5.369 1.592 7.466 1.00 0.00 H new ATOM 0 HB1 ALA A 10 4.637 0.498 5.372 1.00 0.00 H new ATOM 0 HB2 ALA A 10 6.299 0.037 5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 10 4.955 -1.094 6.101 1.00 0.00 H new ATOM 102 N TRP A 11 3.181 -0.507 8.610 1.00 0.00 N ATOM 103 CA TRP A 11 1.796 -0.655 9.042 1.00 0.00 C ATOM 104 C TRP A 11 1.303 0.612 9.732 1.00 0.00 C ATOM 105 O TRP A 11 0.122 0.950 9.657 1.00 0.00 O ATOM 106 CB TRP A 11 1.660 -1.851 9.986 1.00 0.00 C ATOM 107 CG TRP A 11 1.457 -3.152 9.271 1.00 0.00 C ATOM 108 CD1 TRP A 11 2.264 -4.252 9.326 1.00 0.00 C ATOM 109 CD2 TRP A 11 0.378 -3.488 8.392 1.00 0.00 C ATOM 110 NE1 TRP A 11 1.752 -5.252 8.535 1.00 0.00 N ATOM 111 CE2 TRP A 11 0.595 -4.808 7.951 1.00 0.00 C ATOM 112 CE3 TRP A 11 -0.752 -2.803 7.936 1.00 0.00 C ATOM 113 CZ2 TRP A 11 -0.276 -5.453 7.077 1.00 0.00 C ATOM 114 CZ3 TRP A 11 -1.614 -3.444 7.068 1.00 0.00 C ATOM 115 CH2 TRP A 11 -1.373 -4.758 6.646 1.00 0.00 C ATOM 0 H TRP A 11 3.804 -1.248 8.931 1.00 0.00 H new ATOM 0 HA TRP A 11 1.182 -0.827 8.158 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.555 -1.920 10.604 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.820 -1.680 10.659 1.00 0.00 H new ATOM 0 HD1 TRP A 11 3.172 -4.325 9.906 1.00 0.00 H new ATOM 0 HE1 TRP A 11 2.166 -6.175 8.404 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.947 -1.790 8.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.092 -6.466 6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.489 -2.923 6.708 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -2.067 -5.232 5.967 1.00 0.00 H new ATOM 126 N GLU A 12 2.215 1.309 10.403 1.00 0.00 N ATOM 127 CA GLU A 12 1.870 2.538 11.107 1.00 0.00 C ATOM 128 C GLU A 12 1.244 3.553 10.154 1.00 0.00 C ATOM 129 O GLU A 12 0.605 4.513 10.585 1.00 0.00 O ATOM 130 CB GLU A 12 3.113 3.141 11.765 1.00 0.00 C ATOM 131 CG GLU A 12 3.784 2.212 12.763 1.00 0.00 C ATOM 132 CD GLU A 12 3.022 2.112 14.071 1.00 0.00 C ATOM 133 OE1 GLU A 12 2.008 1.385 14.111 1.00 0.00 O ATOM 134 OE2 GLU A 12 3.440 2.761 15.052 1.00 0.00 O ATOM 0 H GLU A 12 3.197 1.044 10.474 1.00 0.00 H new ATOM 0 HA GLU A 12 1.141 2.292 11.879 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.831 3.408 10.990 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.834 4.065 12.272 1.00 0.00 H new ATOM 0 HG2 GLU A 12 3.876 1.219 12.324 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.795 2.568 12.962 1.00 0.00 H new ATOM 141 N TYR A 13 1.432 3.332 8.858 1.00 0.00 N ATOM 142 CA TYR A 13 0.888 4.228 7.843 1.00 0.00 C ATOM 143 C TYR A 13 -0.263 3.566 7.093 1.00 0.00 C ATOM 144 O TYR A 13 -0.625 3.984 5.993 1.00 0.00 O ATOM 145 CB TYR A 13 1.983 4.641 6.858 1.00 0.00 C ATOM 146 CG TYR A 13 3.257 5.103 7.528 1.00 0.00 C ATOM 147 CD1 TYR A 13 4.264 4.201 7.848 1.00 0.00 C ATOM 148 CD2 TYR A 13 3.455 6.443 7.840 1.00 0.00 C ATOM 149 CE1 TYR A 13 5.430 4.620 8.461 1.00 0.00 C ATOM 150 CE2 TYR A 13 4.617 6.871 8.451 1.00 0.00 C ATOM 151 CZ TYR A 13 5.602 5.955 8.760 1.00 0.00 C ATOM 152 OH TYR A 13 6.762 6.376 9.369 1.00 0.00 O ATOM 0 H TYR A 13 1.957 2.541 8.485 1.00 0.00 H new ATOM 0 HA TYR A 13 0.507 5.117 8.346 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.210 3.798 6.206 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.605 5.442 6.223 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.134 3.155 7.614 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.686 7.162 7.600 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.202 3.905 8.704 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.754 7.916 8.686 1.00 0.00 H new ATOM 0 HH TYR A 13 7.363 6.760 8.697 1.00 0.00 H new ATOM 162 N PHE A 14 -0.837 2.530 7.697 1.00 0.00 N ATOM 163 CA PHE A 14 -1.948 1.809 7.087 1.00 0.00 C ATOM 164 C PHE A 14 -2.842 1.185 8.155 1.00 0.00 C ATOM 165 O PHE A 14 -2.401 0.921 9.274 1.00 0.00 O ATOM 166 CB PHE A 14 -1.423 0.722 6.147 1.00 0.00 C ATOM 167 CG PHE A 14 -0.671 1.265 4.965 1.00 0.00 C ATOM 168 CD1 PHE A 14 0.693 1.499 5.043 1.00 0.00 C ATOM 169 CD2 PHE A 14 -1.327 1.540 3.776 1.00 0.00 C ATOM 170 CE1 PHE A 14 1.388 1.998 3.958 1.00 0.00 C ATOM 171 CE2 PHE A 14 -0.637 2.038 2.687 1.00 0.00 C ATOM 172 CZ PHE A 14 0.722 2.269 2.779 1.00 0.00 C ATOM 0 H PHE A 14 -0.551 2.171 8.608 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.540 2.521 6.513 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.770 0.053 6.707 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.262 0.124 5.791 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.219 1.289 5.963 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -2.390 1.363 3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.451 2.176 4.032 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -1.160 2.246 1.765 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.263 2.661 1.930 1.00 0.00 H new ATOM 182 N HIS A 15 -4.102 0.953 7.800 1.00 0.00 N ATOM 183 CA HIS A 15 -5.060 0.360 8.727 1.00 0.00 C ATOM 184 C HIS A 15 -5.998 -0.598 8.000 1.00 0.00 C ATOM 185 O HIS A 15 -6.605 -0.242 6.989 1.00 0.00 O ATOM 186 CB HIS A 15 -5.869 1.453 9.426 1.00 0.00 C ATOM 187 CG HIS A 15 -7.160 1.775 8.737 1.00 0.00 C ATOM 188 ND1 HIS A 15 -8.176 0.857 8.576 1.00 0.00 N ATOM 189 CD2 HIS A 15 -7.597 2.922 8.168 1.00 0.00 C ATOM 190 CE1 HIS A 15 -9.182 1.425 7.937 1.00 0.00 C ATOM 191 NE2 HIS A 15 -8.857 2.679 7.678 1.00 0.00 N ATOM 0 H HIS A 15 -4.483 1.166 6.878 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.503 -0.204 9.475 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.080 1.140 10.448 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.264 2.358 9.488 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.154 -0.110 8.900 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.056 3.855 8.110 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.113 0.946 7.671 1.00 0.00 H new ATOM 199 N LEU A 16 -6.112 -1.816 8.519 1.00 0.00 N ATOM 200 CA LEU A 16 -6.976 -2.826 7.919 1.00 0.00 C ATOM 201 C LEU A 16 -8.445 -2.441 8.062 1.00 0.00 C ATOM 202 O LEU A 16 -8.866 -1.936 9.102 1.00 0.00 O ATOM 203 CB LEU A 16 -6.729 -4.189 8.569 1.00 0.00 C ATOM 204 CG LEU A 16 -5.336 -4.786 8.365 1.00 0.00 C ATOM 205 CD1 LEU A 16 -5.135 -5.991 9.271 1.00 0.00 C ATOM 206 CD2 LEU A 16 -5.129 -5.172 6.908 1.00 0.00 C ATOM 0 H LEU A 16 -5.617 -2.128 9.354 1.00 0.00 H new ATOM 0 HA LEU A 16 -6.737 -2.888 6.857 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.910 -4.097 9.640 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.465 -4.893 8.181 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.596 -4.031 8.628 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.138 -6.403 9.113 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.240 -5.685 10.312 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.882 -6.750 9.039 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.132 -5.595 6.782 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.876 -5.911 6.618 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.230 -4.287 6.279 1.00 0.00 H new ATOM 218 N ALA A 17 -9.221 -2.685 7.011 1.00 0.00 N ATOM 219 CA ALA A 17 -10.643 -2.368 7.021 1.00 0.00 C ATOM 220 C ALA A 17 -11.469 -3.563 7.485 1.00 0.00 C ATOM 221 O ALA A 17 -11.095 -4.720 7.290 1.00 0.00 O ATOM 222 CB ALA A 17 -11.094 -1.918 5.639 1.00 0.00 C ATOM 0 H ALA A 17 -8.888 -3.102 6.141 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.802 -1.553 7.727 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.158 -1.685 5.662 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.534 -1.030 5.345 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.913 -2.716 4.919 1.00 0.00 H new ATOM 228 N PRO A 18 -12.619 -3.280 8.115 1.00 0.00 N ATOM 229 CA PRO A 18 -13.521 -4.319 8.621 1.00 0.00 C ATOM 230 C PRO A 18 -14.212 -5.084 7.497 1.00 0.00 C ATOM 231 O PRO A 18 -14.475 -4.533 6.428 1.00 0.00 O ATOM 232 CB PRO A 18 -14.546 -3.530 9.439 1.00 0.00 C ATOM 233 CG PRO A 18 -14.537 -2.165 8.844 1.00 0.00 C ATOM 234 CD PRO A 18 -13.127 -1.924 8.382 1.00 0.00 C ATOM 0 HA PRO A 18 -12.989 -5.077 9.195 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -15.536 -3.983 9.376 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -14.274 -3.503 10.494 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -15.237 -2.098 8.011 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -14.841 -1.418 9.577 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -13.098 -1.301 7.488 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -12.536 -1.416 9.144 1.00 0.00 H new ATOM 242 N ALA A 19 -14.503 -6.357 7.746 1.00 0.00 N ATOM 243 CA ALA A 19 -15.165 -7.196 6.755 1.00 0.00 C ATOM 244 C ALA A 19 -16.554 -7.612 7.229 1.00 0.00 C ATOM 245 O ALA A 19 -16.708 -8.619 7.921 1.00 0.00 O ATOM 246 CB ALA A 19 -14.318 -8.424 6.453 1.00 0.00 C ATOM 0 H ALA A 19 -14.291 -6.829 8.625 1.00 0.00 H new ATOM 0 HA ALA A 19 -15.281 -6.614 5.840 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -14.824 -9.042 5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.349 -8.111 6.064 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -14.173 -9.000 7.367 1.00 0.00 H new ATOM 252 N ARG A 20 -17.561 -6.832 6.851 1.00 0.00 N ATOM 253 CA ARG A 20 -18.937 -7.119 7.239 1.00 0.00 C ATOM 254 C ARG A 20 -19.715 -7.724 6.075 1.00 0.00 C ATOM 255 O ARG A 20 -20.437 -8.706 6.242 1.00 0.00 O ATOM 256 CB ARG A 20 -19.630 -5.843 7.722 1.00 0.00 C ATOM 257 CG ARG A 20 -19.161 -5.376 9.090 1.00 0.00 C ATOM 258 CD ARG A 20 -19.963 -4.178 9.574 1.00 0.00 C ATOM 259 NE ARG A 20 -21.388 -4.480 9.680 1.00 0.00 N ATOM 260 CZ ARG A 20 -22.235 -4.398 8.660 1.00 0.00 C ATOM 261 NH1 ARG A 20 -21.802 -4.025 7.464 1.00 0.00 N ATOM 262 NH2 ARG A 20 -23.517 -4.689 8.835 1.00 0.00 N ATOM 0 H ARG A 20 -17.450 -5.996 6.277 1.00 0.00 H new ATOM 0 HA ARG A 20 -18.915 -7.843 8.054 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -19.456 -5.048 6.997 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -20.706 -6.014 7.755 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -19.255 -6.192 9.806 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -18.104 -5.113 9.044 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -19.587 -3.859 10.546 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -19.819 -3.344 8.887 1.00 0.00 H new ATOM 0 HE ARG A 20 -21.753 -4.770 10.587 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -20.817 -3.800 7.326 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -22.454 -3.963 6.682 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -23.854 -4.976 9.754 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -24.166 -4.625 8.051 1.00 0.00 H new ATOM 276 N ALA A 21 -19.562 -7.130 4.896 1.00 0.00 N ATOM 277 CA ALA A 21 -20.249 -7.611 3.704 1.00 0.00 C ATOM 278 C ALA A 21 -19.299 -7.680 2.513 1.00 0.00 C ATOM 279 O ALA A 21 -19.311 -6.807 1.646 1.00 0.00 O ATOM 280 CB ALA A 21 -21.438 -6.717 3.382 1.00 0.00 C ATOM 0 H ALA A 21 -18.968 -6.315 4.741 1.00 0.00 H new ATOM 0 HA ALA A 21 -20.611 -8.619 3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -21.941 -7.088 2.489 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -22.135 -6.722 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -21.091 -5.699 3.205 1.00 0.00 H new ATOM 286 N GLY A 22 -18.476 -8.724 2.477 1.00 0.00 N ATOM 287 CA GLY A 22 -17.530 -8.886 1.388 1.00 0.00 C ATOM 288 C GLY A 22 -16.632 -10.092 1.576 1.00 0.00 C ATOM 289 O GLY A 22 -17.053 -11.110 2.126 1.00 0.00 O ATOM 0 H GLY A 22 -18.448 -9.460 3.182 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -18.075 -8.985 0.449 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -16.916 -7.989 1.307 1.00 0.00 H new ATOM 293 N HIS A 23 -15.390 -9.980 1.116 1.00 0.00 N ATOM 294 CA HIS A 23 -14.429 -11.071 1.234 1.00 0.00 C ATOM 295 C HIS A 23 -13.816 -11.106 2.631 1.00 0.00 C ATOM 296 O HIS A 23 -14.078 -10.230 3.457 1.00 0.00 O ATOM 297 CB HIS A 23 -13.327 -10.925 0.185 1.00 0.00 C ATOM 298 CG HIS A 23 -13.804 -11.140 -1.219 1.00 0.00 C ATOM 299 ND1 HIS A 23 -13.602 -12.315 -1.910 1.00 0.00 N ATOM 300 CD2 HIS A 23 -14.480 -10.322 -2.059 1.00 0.00 C ATOM 301 CE1 HIS A 23 -14.131 -12.210 -3.117 1.00 0.00 C ATOM 302 NE2 HIS A 23 -14.670 -11.010 -3.232 1.00 0.00 N ATOM 0 H HIS A 23 -15.025 -9.145 0.658 1.00 0.00 H new ATOM 0 HA HIS A 23 -14.959 -12.008 1.065 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.892 -9.929 0.264 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -12.532 -11.638 0.403 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.809 -9.315 -1.846 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -14.124 -12.975 -3.879 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -15.150 -10.652 -4.058 1.00 0.00 H new ATOM 310 N HIS A 24 -13.001 -12.123 2.889 1.00 0.00 N ATOM 311 CA HIS A 24 -12.351 -12.272 4.187 1.00 0.00 C ATOM 312 C HIS A 24 -11.655 -10.977 4.597 1.00 0.00 C ATOM 313 O HIS A 24 -11.252 -10.168 3.761 1.00 0.00 O ATOM 314 CB HIS A 24 -11.339 -13.418 4.146 1.00 0.00 C ATOM 315 CG HIS A 24 -9.967 -12.990 3.726 1.00 0.00 C ATOM 316 ND1 HIS A 24 -8.934 -12.795 4.619 1.00 0.00 N ATOM 317 CD2 HIS A 24 -9.459 -12.722 2.501 1.00 0.00 C ATOM 318 CE1 HIS A 24 -7.850 -12.423 3.961 1.00 0.00 C ATOM 319 NE2 HIS A 24 -8.142 -12.372 2.673 1.00 0.00 N ATOM 0 H HIS A 24 -12.774 -12.856 2.217 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.118 -12.502 4.926 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -11.281 -13.876 5.133 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.698 -14.184 3.459 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -9.990 -12.774 1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.889 -12.199 4.401 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.495 -12.115 1.928 1.00 0.00 H new ATOM 327 N PRO A 25 -11.509 -10.775 5.915 1.00 0.00 N ATOM 328 CA PRO A 25 -10.862 -9.581 6.466 1.00 0.00 C ATOM 329 C PRO A 25 -9.361 -9.559 6.198 1.00 0.00 C ATOM 330 O PRO A 25 -8.789 -10.547 5.739 1.00 0.00 O ATOM 331 CB PRO A 25 -11.135 -9.691 7.968 1.00 0.00 C ATOM 332 CG PRO A 25 -11.324 -11.148 8.213 1.00 0.00 C ATOM 333 CD PRO A 25 -11.965 -11.697 6.969 1.00 0.00 C ATOM 0 HA PRO A 25 -11.245 -8.665 6.015 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -10.303 -9.296 8.551 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.021 -9.124 8.252 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -10.370 -11.638 8.409 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.955 -11.318 9.085 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.648 -12.721 6.772 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -13.052 -11.710 7.049 1.00 0.00 H new ATOM 341 N ASN A 26 -8.730 -8.426 6.487 1.00 0.00 N ATOM 342 CA ASN A 26 -7.294 -8.276 6.276 1.00 0.00 C ATOM 343 C ASN A 26 -6.938 -8.462 4.804 1.00 0.00 C ATOM 344 O ASN A 26 -5.906 -9.046 4.476 1.00 0.00 O ATOM 345 CB ASN A 26 -6.524 -9.284 7.131 1.00 0.00 C ATOM 346 CG ASN A 26 -6.654 -9.002 8.615 1.00 0.00 C ATOM 347 OD1 ASN A 26 -7.715 -8.597 9.091 1.00 0.00 O ATOM 348 ND2 ASN A 26 -5.572 -9.215 9.355 1.00 0.00 N ATOM 0 H ASN A 26 -9.189 -7.599 6.868 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.011 -7.266 6.574 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -6.891 -10.289 6.921 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.471 -9.264 6.851 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -5.599 -9.043 10.360 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.714 -9.551 8.918 1.00 0.00 H new ATOM 355 N GLN A 27 -7.799 -7.962 3.924 1.00 0.00 N ATOM 356 CA GLN A 27 -7.575 -8.074 2.488 1.00 0.00 C ATOM 357 C GLN A 27 -6.843 -6.847 1.954 1.00 0.00 C ATOM 358 O GLN A 27 -5.828 -6.968 1.268 1.00 0.00 O ATOM 359 CB GLN A 27 -8.906 -8.248 1.755 1.00 0.00 C ATOM 360 CG GLN A 27 -9.883 -7.108 1.989 1.00 0.00 C ATOM 361 CD GLN A 27 -11.256 -7.386 1.409 1.00 0.00 C ATOM 362 OE1 GLN A 27 -12.219 -7.609 2.143 1.00 0.00 O ATOM 363 NE2 GLN A 27 -11.352 -7.375 0.085 1.00 0.00 N ATOM 0 H GLN A 27 -8.658 -7.475 4.180 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.953 -8.951 2.310 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -8.713 -8.337 0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.368 -9.182 2.074 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.975 -6.928 3.060 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.484 -6.196 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -10.527 -7.185 -0.485 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -12.250 -7.556 -0.363 1.00 0.00 H new ATOM 372 N TYR A 28 -7.365 -5.668 2.273 1.00 0.00 N ATOM 373 CA TYR A 28 -6.763 -4.419 1.823 1.00 0.00 C ATOM 374 C TYR A 28 -6.329 -3.564 3.010 1.00 0.00 C ATOM 375 O TYR A 28 -6.894 -3.663 4.099 1.00 0.00 O ATOM 376 CB TYR A 28 -7.748 -3.639 0.951 1.00 0.00 C ATOM 377 CG TYR A 28 -7.771 -4.092 -0.491 1.00 0.00 C ATOM 378 CD1 TYR A 28 -8.033 -5.416 -0.820 1.00 0.00 C ATOM 379 CD2 TYR A 28 -7.532 -3.196 -1.526 1.00 0.00 C ATOM 380 CE1 TYR A 28 -8.054 -5.835 -2.136 1.00 0.00 C ATOM 381 CE2 TYR A 28 -7.552 -3.605 -2.845 1.00 0.00 C ATOM 382 CZ TYR A 28 -7.814 -4.926 -3.145 1.00 0.00 C ATOM 383 OH TYR A 28 -7.835 -5.339 -4.457 1.00 0.00 O ATOM 0 H TYR A 28 -8.204 -5.551 2.842 1.00 0.00 H new ATOM 0 HA TYR A 28 -5.880 -4.663 1.233 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.749 -3.739 1.370 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -7.492 -2.580 0.986 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.224 -6.130 -0.033 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -7.327 -2.161 -1.295 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -8.257 -6.869 -2.374 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -7.364 -2.895 -3.637 1.00 0.00 H new ATOM 0 HH TYR A 28 -7.648 -4.576 -5.043 1.00 0.00 H new ATOM 393 N ALA A 29 -5.322 -2.725 2.790 1.00 0.00 N ATOM 394 CA ALA A 29 -4.814 -1.850 3.839 1.00 0.00 C ATOM 395 C ALA A 29 -5.107 -0.388 3.525 1.00 0.00 C ATOM 396 O ALA A 29 -4.763 0.109 2.452 1.00 0.00 O ATOM 397 CB ALA A 29 -3.319 -2.063 4.025 1.00 0.00 C ATOM 0 H ALA A 29 -4.842 -2.633 1.895 1.00 0.00 H new ATOM 0 HA ALA A 29 -5.325 -2.103 4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -2.953 -1.403 4.811 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -3.131 -3.100 4.304 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -2.801 -1.839 3.093 1.00 0.00 H new ATOM 403 N THR A 30 -5.745 0.299 4.467 1.00 0.00 N ATOM 404 CA THR A 30 -6.087 1.705 4.289 1.00 0.00 C ATOM 405 C THR A 30 -4.986 2.611 4.831 1.00 0.00 C ATOM 406 O THR A 30 -4.794 2.714 6.043 1.00 0.00 O ATOM 407 CB THR A 30 -7.414 2.054 4.989 1.00 0.00 C ATOM 408 OG1 THR A 30 -8.439 1.143 4.577 1.00 0.00 O ATOM 409 CG2 THR A 30 -7.836 3.480 4.669 1.00 0.00 C ATOM 0 H THR A 30 -6.036 -0.096 5.362 1.00 0.00 H new ATOM 0 HA THR A 30 -6.196 1.870 3.217 1.00 0.00 H new ATOM 0 HB THR A 30 -7.265 1.970 6.065 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.279 1.370 5.027 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.776 3.703 5.174 1.00 0.00 H new ATOM 0 HG22 THR A 30 -7.067 4.172 5.011 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.969 3.587 3.592 1.00 0.00 H new ATOM 417 N CYS A 31 -4.267 3.266 3.926 1.00 0.00 N ATOM 418 CA CYS A 31 -3.185 4.163 4.312 1.00 0.00 C ATOM 419 C CYS A 31 -3.680 5.220 5.296 1.00 0.00 C ATOM 420 O CYS A 31 -4.742 5.812 5.104 1.00 0.00 O ATOM 421 CB CYS A 31 -2.590 4.841 3.076 1.00 0.00 C ATOM 422 SG CYS A 31 -1.036 5.736 3.394 1.00 0.00 S ATOM 0 H CYS A 31 -4.414 3.192 2.919 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.412 3.570 4.800 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.411 4.085 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.322 5.539 2.670 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.489 5.282 4.482 1.00 0.00 H new ATOM 427 N ARG A 32 -2.903 5.450 6.349 1.00 0.00 N ATOM 428 CA ARG A 32 -3.262 6.434 7.363 1.00 0.00 C ATOM 429 C ARG A 32 -2.658 7.797 7.037 1.00 0.00 C ATOM 430 O ARG A 32 -2.874 8.772 7.758 1.00 0.00 O ATOM 431 CB ARG A 32 -2.790 5.972 8.743 1.00 0.00 C ATOM 432 CG ARG A 32 -3.351 4.622 9.158 1.00 0.00 C ATOM 433 CD ARG A 32 -2.839 4.203 10.527 1.00 0.00 C ATOM 434 NE ARG A 32 -3.291 2.863 10.894 1.00 0.00 N ATOM 435 CZ ARG A 32 -3.405 2.445 12.150 1.00 0.00 C ATOM 436 NH1 ARG A 32 -3.102 3.257 13.153 1.00 0.00 N ATOM 437 NH2 ARG A 32 -3.824 1.212 12.404 1.00 0.00 N ATOM 0 H ARG A 32 -2.021 4.968 6.522 1.00 0.00 H new ATOM 0 HA ARG A 32 -4.348 6.530 7.371 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.701 5.920 8.747 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.076 6.718 9.484 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -4.440 4.669 9.174 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.075 3.869 8.419 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.749 4.232 10.531 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.179 4.918 11.276 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.532 2.213 10.146 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -2.780 4.206 12.962 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -3.191 2.933 14.116 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -4.059 0.585 11.635 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.911 0.892 13.368 1.00 0.00 H new ATOM 451 N LEU A 33 -1.900 7.856 5.948 1.00 0.00 N ATOM 452 CA LEU A 33 -1.264 9.099 5.525 1.00 0.00 C ATOM 453 C LEU A 33 -2.157 9.866 4.555 1.00 0.00 C ATOM 454 O LEU A 33 -2.411 11.057 4.738 1.00 0.00 O ATOM 455 CB LEU A 33 0.087 8.807 4.870 1.00 0.00 C ATOM 456 CG LEU A 33 1.192 8.312 5.804 1.00 0.00 C ATOM 457 CD1 LEU A 33 2.392 7.832 5.002 1.00 0.00 C ATOM 458 CD2 LEU A 33 1.602 9.409 6.775 1.00 0.00 C ATOM 0 H LEU A 33 -1.711 7.058 5.342 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.106 9.716 6.410 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.064 8.061 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.434 9.716 4.379 1.00 0.00 H new ATOM 0 HG LEU A 33 0.805 7.471 6.380 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.169 7.483 5.683 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.089 7.014 4.348 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.779 8.654 4.400 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.389 9.038 7.432 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.970 10.270 6.217 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.741 9.706 7.373 1.00 0.00 H new ATOM 470 N CYS A 34 -2.632 9.175 3.525 1.00 0.00 N ATOM 471 CA CYS A 34 -3.499 9.790 2.526 1.00 0.00 C ATOM 472 C CYS A 34 -4.883 9.146 2.537 1.00 0.00 C ATOM 473 O CYS A 34 -5.896 9.826 2.379 1.00 0.00 O ATOM 474 CB CYS A 34 -2.877 9.664 1.134 1.00 0.00 C ATOM 475 SG CYS A 34 -2.692 7.947 0.555 1.00 0.00 S ATOM 0 H CYS A 34 -2.432 8.189 3.360 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.607 10.846 2.774 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.493 10.212 0.421 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.897 10.141 1.141 1.00 0.00 H new ATOM 0 HG CYS A 34 -1.651 7.860 -0.219 1.00 0.00 H new ATOM 480 N GLY A 35 -4.916 7.830 2.724 1.00 0.00 N ATOM 481 CA GLY A 35 -6.180 7.117 2.753 1.00 0.00 C ATOM 482 C GLY A 35 -6.391 6.263 1.518 1.00 0.00 C ATOM 483 O GLY A 35 -7.528 5.989 1.132 1.00 0.00 O ATOM 0 H GLY A 35 -4.091 7.245 2.856 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.217 6.484 3.640 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.996 7.834 2.839 1.00 0.00 H new ATOM 487 N ARG A 36 -5.294 5.844 0.896 1.00 0.00 N ATOM 488 CA ARG A 36 -5.365 5.019 -0.305 1.00 0.00 C ATOM 489 C ARG A 36 -5.437 3.538 0.057 1.00 0.00 C ATOM 490 O ARG A 36 -4.773 3.085 0.989 1.00 0.00 O ATOM 491 CB ARG A 36 -4.152 5.279 -1.200 1.00 0.00 C ATOM 492 CG ARG A 36 -4.295 6.512 -2.076 1.00 0.00 C ATOM 493 CD ARG A 36 -4.937 6.175 -3.413 1.00 0.00 C ATOM 494 NE ARG A 36 -6.390 6.068 -3.311 1.00 0.00 N ATOM 495 CZ ARG A 36 -7.200 7.117 -3.233 1.00 0.00 C ATOM 496 NH1 ARG A 36 -6.702 8.346 -3.245 1.00 0.00 N ATOM 497 NH2 ARG A 36 -8.512 6.939 -3.142 1.00 0.00 N ATOM 0 H ARG A 36 -4.346 6.062 1.203 1.00 0.00 H new ATOM 0 HA ARG A 36 -6.272 5.287 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -3.266 5.389 -0.574 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -3.987 4.409 -1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.898 7.258 -1.559 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.314 6.956 -2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -4.680 6.943 -4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -4.529 5.235 -3.784 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.805 5.136 -3.299 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -5.694 8.487 -3.314 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.327 9.150 -3.185 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.899 5.995 -3.132 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.133 7.746 -3.082 1.00 0.00 H new ATOM 511 N GLN A 37 -6.245 2.791 -0.687 1.00 0.00 N ATOM 512 CA GLN A 37 -6.404 1.362 -0.444 1.00 0.00 C ATOM 513 C GLN A 37 -5.285 0.569 -1.111 1.00 0.00 C ATOM 514 O GLN A 37 -5.217 0.484 -2.337 1.00 0.00 O ATOM 515 CB GLN A 37 -7.762 0.883 -0.959 1.00 0.00 C ATOM 516 CG GLN A 37 -8.940 1.631 -0.356 1.00 0.00 C ATOM 517 CD GLN A 37 -9.196 1.250 1.089 1.00 0.00 C ATOM 518 OE1 GLN A 37 -9.233 0.068 1.434 1.00 0.00 O ATOM 519 NE2 GLN A 37 -9.372 2.250 1.943 1.00 0.00 N ATOM 0 H GLN A 37 -6.800 3.151 -1.463 1.00 0.00 H new ATOM 0 HA GLN A 37 -6.352 1.194 0.632 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -7.789 0.993 -2.043 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.869 -0.180 -0.743 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -8.754 2.703 -0.418 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -9.834 1.428 -0.945 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -9.333 3.215 1.614 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.546 2.054 2.929 1.00 0.00 H new ATOM 528 N VAL A 38 -4.409 -0.010 -0.296 1.00 0.00 N ATOM 529 CA VAL A 38 -3.294 -0.798 -0.807 1.00 0.00 C ATOM 530 C VAL A 38 -3.373 -2.241 -0.324 1.00 0.00 C ATOM 531 O VAL A 38 -3.207 -2.519 0.864 1.00 0.00 O ATOM 532 CB VAL A 38 -1.941 -0.198 -0.379 1.00 0.00 C ATOM 533 CG1 VAL A 38 -0.792 -1.058 -0.883 1.00 0.00 C ATOM 534 CG2 VAL A 38 -1.809 1.231 -0.884 1.00 0.00 C ATOM 0 H VAL A 38 -4.450 0.052 0.721 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.365 -0.778 -1.895 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.899 -0.180 0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.155 -0.619 -0.571 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.880 -2.062 -0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.827 -1.110 -1.971 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.848 1.640 -0.573 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.872 1.240 -1.972 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.613 1.839 -0.469 1.00 0.00 H new ATOM 544 N SER A 39 -3.627 -3.158 -1.253 1.00 0.00 N ATOM 545 CA SER A 39 -3.731 -4.574 -0.921 1.00 0.00 C ATOM 546 C SER A 39 -2.387 -5.273 -1.097 1.00 0.00 C ATOM 547 O SER A 39 -1.636 -4.974 -2.025 1.00 0.00 O ATOM 548 CB SER A 39 -4.788 -5.248 -1.798 1.00 0.00 C ATOM 549 OG SER A 39 -4.518 -5.040 -3.173 1.00 0.00 O ATOM 0 H SER A 39 -3.764 -2.945 -2.241 1.00 0.00 H new ATOM 0 HA SER A 39 -4.029 -4.656 0.124 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.812 -6.317 -1.587 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.774 -4.852 -1.554 1.00 0.00 H new ATOM 0 HG SER A 39 -5.351 -4.823 -3.641 1.00 0.00 H new ATOM 555 N ARG A 40 -2.090 -6.206 -0.198 1.00 0.00 N ATOM 556 CA ARG A 40 -0.836 -6.948 -0.251 1.00 0.00 C ATOM 557 C ARG A 40 -0.924 -8.091 -1.259 1.00 0.00 C ATOM 558 O ARG A 40 -0.002 -8.312 -2.043 1.00 0.00 O ATOM 559 CB ARG A 40 -0.486 -7.499 1.132 1.00 0.00 C ATOM 560 CG ARG A 40 -0.634 -6.480 2.249 1.00 0.00 C ATOM 561 CD ARG A 40 -1.004 -7.145 3.566 1.00 0.00 C ATOM 562 NE ARG A 40 0.168 -7.665 4.265 1.00 0.00 N ATOM 563 CZ ARG A 40 0.103 -8.566 5.239 1.00 0.00 C ATOM 564 NH1 ARG A 40 -1.071 -9.046 5.626 1.00 0.00 N ATOM 565 NH2 ARG A 40 1.214 -8.990 5.827 1.00 0.00 N ATOM 0 H ARG A 40 -2.701 -6.466 0.576 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.050 -6.263 -0.571 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.126 -8.355 1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 40 0.541 -7.865 1.119 1.00 0.00 H new ATOM 0 HG2 ARG A 40 0.300 -5.931 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -1.400 -5.753 1.980 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.517 -6.425 4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -1.704 -7.959 3.377 1.00 0.00 H new ATOM 0 HE ARG A 40 1.087 -7.317 3.990 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.927 -8.723 5.176 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.118 -9.738 6.374 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.119 -8.624 5.531 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.163 -9.682 6.575 1.00 0.00 H new ATOM 579 N GLY A 41 -2.039 -8.814 -1.230 1.00 0.00 N ATOM 580 CA GLY A 41 -2.225 -9.926 -2.145 1.00 0.00 C ATOM 581 C GLY A 41 -1.284 -11.078 -1.857 1.00 0.00 C ATOM 582 O GLY A 41 -0.681 -11.163 -0.787 1.00 0.00 O ATOM 0 H GLY A 41 -2.816 -8.650 -0.590 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -3.255 -10.277 -2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.070 -9.581 -3.167 1.00 0.00 H new ATOM 586 N PRO A 42 -1.148 -11.993 -2.828 1.00 0.00 N ATOM 587 CA PRO A 42 -0.275 -13.164 -2.696 1.00 0.00 C ATOM 588 C PRO A 42 1.203 -12.789 -2.708 1.00 0.00 C ATOM 589 O PRO A 42 2.042 -13.519 -2.182 1.00 0.00 O ATOM 590 CB PRO A 42 -0.623 -14.006 -3.926 1.00 0.00 C ATOM 591 CG PRO A 42 -1.138 -13.026 -4.923 1.00 0.00 C ATOM 592 CD PRO A 42 -1.836 -11.956 -4.130 1.00 0.00 C ATOM 0 HA PRO A 42 -0.429 -13.683 -1.750 1.00 0.00 H new ATOM 0 HB2 PRO A 42 0.252 -14.533 -4.305 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.373 -14.761 -3.690 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -0.324 -12.606 -5.513 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -1.824 -13.504 -5.622 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -1.745 -10.979 -4.605 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -2.901 -12.162 -4.028 1.00 0.00 H new ATOM 600 N GLY A 43 1.514 -11.646 -3.312 1.00 0.00 N ATOM 601 CA GLY A 43 2.892 -11.194 -3.380 1.00 0.00 C ATOM 602 C GLY A 43 3.286 -10.353 -2.183 1.00 0.00 C ATOM 603 O GLY A 43 3.954 -9.329 -2.327 1.00 0.00 O ATOM 0 H GLY A 43 0.837 -11.025 -3.755 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.552 -12.059 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.036 -10.613 -4.291 1.00 0.00 H new ATOM 607 N VAL A 44 2.870 -10.783 -0.996 1.00 0.00 N ATOM 608 CA VAL A 44 3.184 -10.061 0.232 1.00 0.00 C ATOM 609 C VAL A 44 4.485 -10.563 0.847 1.00 0.00 C ATOM 610 O VAL A 44 5.247 -9.791 1.428 1.00 0.00 O ATOM 611 CB VAL A 44 2.052 -10.199 1.268 1.00 0.00 C ATOM 612 CG1 VAL A 44 1.867 -11.655 1.667 1.00 0.00 C ATOM 613 CG2 VAL A 44 2.339 -9.336 2.487 1.00 0.00 C ATOM 0 H VAL A 44 2.315 -11.628 -0.858 1.00 0.00 H new ATOM 0 HA VAL A 44 3.295 -9.011 -0.037 1.00 0.00 H new ATOM 0 HB VAL A 44 1.124 -9.851 0.815 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.063 -11.732 2.399 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.613 -12.244 0.786 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.792 -12.033 2.102 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.530 -9.445 3.209 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.277 -9.651 2.943 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.416 -8.292 2.184 1.00 0.00 H new ATOM 623 N ASN A 45 4.733 -11.862 0.716 1.00 0.00 N ATOM 624 CA ASN A 45 5.943 -12.468 1.259 1.00 0.00 C ATOM 625 C ASN A 45 7.126 -11.511 1.153 1.00 0.00 C ATOM 626 O ASN A 45 7.961 -11.435 2.055 1.00 0.00 O ATOM 627 CB ASN A 45 6.260 -13.772 0.524 1.00 0.00 C ATOM 628 CG ASN A 45 5.254 -14.865 0.826 1.00 0.00 C ATOM 629 OD1 ASN A 45 5.322 -15.517 1.868 1.00 0.00 O ATOM 630 ND2 ASN A 45 4.313 -15.072 -0.089 1.00 0.00 N ATOM 0 H ASN A 45 4.112 -12.515 0.238 1.00 0.00 H new ATOM 0 HA ASN A 45 5.768 -12.686 2.313 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.278 -13.585 -0.550 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.257 -14.112 0.806 1.00 0.00 H new ATOM 0 HD21 ASN A 45 3.609 -15.795 0.058 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.295 -14.508 -0.938 1.00 0.00 H new ATOM 637 N VAL A 46 7.191 -10.780 0.044 1.00 0.00 N ATOM 638 CA VAL A 46 8.271 -9.826 -0.180 1.00 0.00 C ATOM 639 C VAL A 46 8.585 -9.043 1.090 1.00 0.00 C ATOM 640 O VAL A 46 7.796 -8.206 1.527 1.00 0.00 O ATOM 641 CB VAL A 46 7.919 -8.836 -1.307 1.00 0.00 C ATOM 642 CG1 VAL A 46 9.064 -7.861 -1.537 1.00 0.00 C ATOM 643 CG2 VAL A 46 7.579 -9.584 -2.586 1.00 0.00 C ATOM 0 H VAL A 46 6.509 -10.830 -0.713 1.00 0.00 H new ATOM 0 HA VAL A 46 9.148 -10.403 -0.473 1.00 0.00 H new ATOM 0 HB VAL A 46 7.042 -8.264 -1.005 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.798 -7.169 -2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 46 9.255 -7.301 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 46 9.961 -8.413 -1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 46 7.333 -8.869 -3.371 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.435 -10.183 -2.896 1.00 0.00 H new ATOM 0 HG23 VAL A 46 6.724 -10.237 -2.409 1.00 0.00 H new ATOM 653 N GLY A 47 9.744 -9.321 1.679 1.00 0.00 N ATOM 654 CA GLY A 47 10.143 -8.634 2.893 1.00 0.00 C ATOM 655 C GLY A 47 9.727 -7.177 2.898 1.00 0.00 C ATOM 656 O GLY A 47 9.342 -6.636 3.936 1.00 0.00 O ATOM 0 H GLY A 47 10.414 -10.010 1.337 1.00 0.00 H new ATOM 0 HA2 GLY A 47 9.702 -9.137 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 47 11.225 -8.700 3.005 1.00 0.00 H new ATOM 660 N THR A 48 9.805 -6.536 1.736 1.00 0.00 N ATOM 661 CA THR A 48 9.436 -5.132 1.610 1.00 0.00 C ATOM 662 C THR A 48 7.926 -4.969 1.484 1.00 0.00 C ATOM 663 O THR A 48 7.405 -4.736 0.393 1.00 0.00 O ATOM 664 CB THR A 48 10.115 -4.480 0.392 1.00 0.00 C ATOM 665 OG1 THR A 48 11.538 -4.517 0.546 1.00 0.00 O ATOM 666 CG2 THR A 48 9.656 -3.039 0.223 1.00 0.00 C ATOM 0 H THR A 48 10.121 -6.968 0.868 1.00 0.00 H new ATOM 0 HA THR A 48 9.778 -4.633 2.517 1.00 0.00 H new ATOM 0 HB THR A 48 9.831 -5.042 -0.498 1.00 0.00 H new ATOM 0 HG1 THR A 48 11.962 -4.102 -0.234 1.00 0.00 H new ATOM 0 HG21 THR A 48 10.149 -2.599 -0.644 1.00 0.00 H new ATOM 0 HG22 THR A 48 8.576 -3.016 0.077 1.00 0.00 H new ATOM 0 HG23 THR A 48 9.913 -2.468 1.115 1.00 0.00 H new ATOM 674 N THR A 49 7.226 -5.093 2.608 1.00 0.00 N ATOM 675 CA THR A 49 5.774 -4.960 2.622 1.00 0.00 C ATOM 676 C THR A 49 5.305 -3.944 1.587 1.00 0.00 C ATOM 677 O THR A 49 5.854 -2.848 1.486 1.00 0.00 O ATOM 678 CB THR A 49 5.264 -4.533 4.011 1.00 0.00 C ATOM 679 OG1 THR A 49 6.321 -3.917 4.755 1.00 0.00 O ATOM 680 CG2 THR A 49 4.726 -5.730 4.781 1.00 0.00 C ATOM 0 H THR A 49 7.641 -5.285 3.520 1.00 0.00 H new ATOM 0 HA THR A 49 5.364 -5.940 2.377 1.00 0.00 H new ATOM 0 HB THR A 49 4.455 -3.816 3.871 1.00 0.00 H new ATOM 0 HG1 THR A 49 6.337 -2.956 4.566 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.371 -5.404 5.759 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.901 -6.178 4.227 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.519 -6.466 4.910 1.00 0.00 H new ATOM 688 N ALA A 50 4.286 -4.317 0.819 1.00 0.00 N ATOM 689 CA ALA A 50 3.741 -3.437 -0.207 1.00 0.00 C ATOM 690 C ALA A 50 3.439 -2.053 0.360 1.00 0.00 C ATOM 691 O ALA A 50 3.267 -1.089 -0.387 1.00 0.00 O ATOM 692 CB ALA A 50 2.485 -4.046 -0.812 1.00 0.00 C ATOM 0 H ALA A 50 3.822 -5.223 0.888 1.00 0.00 H new ATOM 0 HA ALA A 50 4.491 -3.325 -0.990 1.00 0.00 H new ATOM 0 HB1 ALA A 50 2.089 -3.378 -1.577 1.00 0.00 H new ATOM 0 HB2 ALA A 50 2.728 -5.009 -1.262 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.737 -4.188 -0.032 1.00 0.00 H new ATOM 698 N LEU A 51 3.377 -1.962 1.684 1.00 0.00 N ATOM 699 CA LEU A 51 3.095 -0.696 2.351 1.00 0.00 C ATOM 700 C LEU A 51 4.185 0.329 2.056 1.00 0.00 C ATOM 701 O LEU A 51 3.897 1.490 1.766 1.00 0.00 O ATOM 702 CB LEU A 51 2.974 -0.909 3.861 1.00 0.00 C ATOM 703 CG LEU A 51 2.087 -2.072 4.306 1.00 0.00 C ATOM 704 CD1 LEU A 51 2.306 -2.377 5.780 1.00 0.00 C ATOM 705 CD2 LEU A 51 0.623 -1.760 4.036 1.00 0.00 C ATOM 0 H LEU A 51 3.518 -2.750 2.317 1.00 0.00 H new ATOM 0 HA LEU A 51 2.149 -0.314 1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 51 3.974 -1.065 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.588 0.008 4.307 1.00 0.00 H new ATOM 0 HG LEU A 51 2.362 -2.955 3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.666 -3.207 6.079 1.00 0.00 H new ATOM 0 HD12 LEU A 51 3.350 -2.645 5.945 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.059 -1.497 6.374 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.007 -2.599 4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.334 -0.865 4.586 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.477 -1.593 2.969 1.00 0.00 H new ATOM 717 N TRP A 52 5.437 -0.109 2.130 1.00 0.00 N ATOM 718 CA TRP A 52 6.571 0.771 1.869 1.00 0.00 C ATOM 719 C TRP A 52 6.533 1.296 0.438 1.00 0.00 C ATOM 720 O TRP A 52 6.521 2.506 0.210 1.00 0.00 O ATOM 721 CB TRP A 52 7.885 0.030 2.119 1.00 0.00 C ATOM 722 CG TRP A 52 8.113 -0.304 3.562 1.00 0.00 C ATOM 723 CD1 TRP A 52 7.899 -1.509 4.168 1.00 0.00 C ATOM 724 CD2 TRP A 52 8.598 0.578 4.580 1.00 0.00 C ATOM 725 NE1 TRP A 52 8.221 -1.429 5.502 1.00 0.00 N ATOM 726 CE2 TRP A 52 8.653 -0.159 5.779 1.00 0.00 C ATOM 727 CE3 TRP A 52 8.992 1.919 4.596 1.00 0.00 C ATOM 728 CZ2 TRP A 52 9.085 0.401 6.978 1.00 0.00 C ATOM 729 CZ3 TRP A 52 9.421 2.474 5.786 1.00 0.00 C ATOM 730 CH2 TRP A 52 9.465 1.716 6.964 1.00 0.00 C ATOM 0 H TRP A 52 5.693 -1.067 2.368 1.00 0.00 H new ATOM 0 HA TRP A 52 6.506 1.620 2.550 1.00 0.00 H new ATOM 0 HB2 TRP A 52 7.892 -0.890 1.535 1.00 0.00 H new ATOM 0 HB3 TRP A 52 8.713 0.641 1.760 1.00 0.00 H new ATOM 0 HD1 TRP A 52 7.531 -2.395 3.672 1.00 0.00 H new ATOM 0 HE1 TRP A 52 8.150 -2.191 6.176 1.00 0.00 H new ATOM 0 HE3 TRP A 52 8.962 2.511 3.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.119 -0.181 7.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 9.728 3.509 5.809 1.00 0.00 H new ATOM 0 HH2 TRP A 52 9.805 2.178 7.879 1.00 0.00 H new ATOM 741 N LYS A 53 6.516 0.380 -0.524 1.00 0.00 N ATOM 742 CA LYS A 53 6.478 0.751 -1.934 1.00 0.00 C ATOM 743 C LYS A 53 5.568 1.954 -2.156 1.00 0.00 C ATOM 744 O LYS A 53 5.867 2.830 -2.968 1.00 0.00 O ATOM 745 CB LYS A 53 5.997 -0.430 -2.780 1.00 0.00 C ATOM 746 CG LYS A 53 7.081 -1.455 -3.066 1.00 0.00 C ATOM 747 CD LYS A 53 6.492 -2.834 -3.315 1.00 0.00 C ATOM 748 CE LYS A 53 7.569 -3.839 -3.694 1.00 0.00 C ATOM 749 NZ LYS A 53 6.985 -5.124 -4.170 1.00 0.00 N ATOM 0 H LYS A 53 6.528 -0.626 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 53 7.488 1.022 -2.240 1.00 0.00 H new ATOM 0 HB2 LYS A 53 5.171 -0.921 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.606 -0.054 -3.725 1.00 0.00 H new ATOM 0 HG2 LYS A 53 7.658 -1.142 -3.936 1.00 0.00 H new ATOM 0 HG3 LYS A 53 7.772 -1.500 -2.224 1.00 0.00 H new ATOM 0 HD2 LYS A 53 5.972 -3.176 -2.420 1.00 0.00 H new ATOM 0 HD3 LYS A 53 5.750 -2.776 -4.112 1.00 0.00 H new ATOM 0 HE2 LYS A 53 8.202 -3.416 -4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 53 8.209 -4.028 -2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 7.751 -5.782 -4.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 6.401 -5.540 -3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 6.395 -4.948 -5.008 1.00 0.00 H new ATOM 763 N HIS A 54 4.456 1.992 -1.428 1.00 0.00 N ATOM 764 CA HIS A 54 3.503 3.089 -1.544 1.00 0.00 C ATOM 765 C HIS A 54 4.001 4.324 -0.799 1.00 0.00 C ATOM 766 O HIS A 54 3.856 5.450 -1.275 1.00 0.00 O ATOM 767 CB HIS A 54 2.138 2.667 -1.000 1.00 0.00 C ATOM 768 CG HIS A 54 1.136 3.780 -0.968 1.00 0.00 C ATOM 769 ND1 HIS A 54 0.477 4.232 -2.092 1.00 0.00 N ATOM 770 CD2 HIS A 54 0.679 4.531 0.061 1.00 0.00 C ATOM 771 CE1 HIS A 54 -0.340 5.214 -1.755 1.00 0.00 C ATOM 772 NE2 HIS A 54 -0.236 5.415 -0.454 1.00 0.00 N ATOM 0 H HIS A 54 4.193 1.275 -0.752 1.00 0.00 H new ATOM 0 HA HIS A 54 3.403 3.340 -2.600 1.00 0.00 H new ATOM 0 HB2 HIS A 54 1.747 1.855 -1.613 1.00 0.00 H new ATOM 0 HB3 HIS A 54 2.264 2.273 0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 54 0.979 4.450 1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -0.984 5.760 -2.429 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -0.752 6.114 0.081 1.00 0.00 H new ATOM 780 N LEU A 55 4.589 4.104 0.372 1.00 0.00 N ATOM 781 CA LEU A 55 5.109 5.198 1.185 1.00 0.00 C ATOM 782 C LEU A 55 6.244 5.919 0.465 1.00 0.00 C ATOM 783 O LEU A 55 6.246 7.146 0.358 1.00 0.00 O ATOM 784 CB LEU A 55 5.599 4.670 2.534 1.00 0.00 C ATOM 785 CG LEU A 55 4.522 4.126 3.473 1.00 0.00 C ATOM 786 CD1 LEU A 55 5.138 3.209 4.518 1.00 0.00 C ATOM 787 CD2 LEU A 55 3.771 5.269 4.141 1.00 0.00 C ATOM 0 H LEU A 55 4.718 3.178 0.780 1.00 0.00 H new ATOM 0 HA LEU A 55 4.300 5.909 1.353 1.00 0.00 H new ATOM 0 HB2 LEU A 55 6.325 3.879 2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 55 6.127 5.474 3.046 1.00 0.00 H new ATOM 0 HG LEU A 55 3.812 3.546 2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.356 2.832 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.630 2.372 4.023 1.00 0.00 H new ATOM 0 HD13 LEU A 55 5.870 3.765 5.104 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.008 4.864 4.806 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.470 5.876 4.717 1.00 0.00 H new ATOM 0 HD23 LEU A 55 3.297 5.887 3.379 1.00 0.00 H new ATOM 799 N LYS A 56 7.208 5.149 -0.029 1.00 0.00 N ATOM 800 CA LYS A 56 8.348 5.712 -0.743 1.00 0.00 C ATOM 801 C LYS A 56 7.949 6.146 -2.150 1.00 0.00 C ATOM 802 O LYS A 56 8.724 6.795 -2.852 1.00 0.00 O ATOM 803 CB LYS A 56 9.485 4.691 -0.815 1.00 0.00 C ATOM 804 CG LYS A 56 9.779 4.012 0.511 1.00 0.00 C ATOM 805 CD LYS A 56 10.350 2.619 0.310 1.00 0.00 C ATOM 806 CE LYS A 56 11.871 2.641 0.263 1.00 0.00 C ATOM 807 NZ LYS A 56 12.380 2.826 -1.124 1.00 0.00 N ATOM 0 H LYS A 56 7.222 4.132 0.052 1.00 0.00 H new ATOM 0 HA LYS A 56 8.691 6.590 -0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 56 9.233 3.931 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.388 5.190 -1.166 1.00 0.00 H new ATOM 0 HG2 LYS A 56 10.484 4.616 1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 56 8.864 3.949 1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 56 10.019 1.969 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 56 9.962 2.196 -0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 56 12.242 3.446 0.897 1.00 0.00 H new ATOM 0 HE3 LYS A 56 12.261 1.709 0.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 13.420 2.836 -1.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 12.047 2.044 -1.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 12.029 3.728 -1.505 1.00 0.00 H new ATOM 821 N SER A 57 6.735 5.785 -2.554 1.00 0.00 N ATOM 822 CA SER A 57 6.235 6.135 -3.878 1.00 0.00 C ATOM 823 C SER A 57 5.618 7.531 -3.874 1.00 0.00 C ATOM 824 O SER A 57 5.820 8.313 -4.802 1.00 0.00 O ATOM 825 CB SER A 57 5.200 5.109 -4.343 1.00 0.00 C ATOM 826 OG SER A 57 4.433 5.612 -5.423 1.00 0.00 O ATOM 0 H SER A 57 6.080 5.250 -1.983 1.00 0.00 H new ATOM 0 HA SER A 57 7.077 6.131 -4.570 1.00 0.00 H new ATOM 0 HB2 SER A 57 5.704 4.192 -4.647 1.00 0.00 H new ATOM 0 HB3 SER A 57 4.541 4.851 -3.514 1.00 0.00 H new ATOM 0 HG SER A 57 3.780 4.937 -5.703 1.00 0.00 H new ATOM 832 N MET A 58 4.864 7.834 -2.822 1.00 0.00 N ATOM 833 CA MET A 58 4.217 9.135 -2.696 1.00 0.00 C ATOM 834 C MET A 58 4.626 9.821 -1.396 1.00 0.00 C ATOM 835 O MET A 58 4.699 11.049 -1.327 1.00 0.00 O ATOM 836 CB MET A 58 2.696 8.981 -2.748 1.00 0.00 C ATOM 837 CG MET A 58 2.105 8.362 -1.492 1.00 0.00 C ATOM 838 SD MET A 58 0.408 8.892 -1.190 1.00 0.00 S ATOM 839 CE MET A 58 -0.266 8.831 -2.848 1.00 0.00 C ATOM 0 H MET A 58 4.686 7.197 -2.045 1.00 0.00 H new ATOM 0 HA MET A 58 4.540 9.756 -3.532 1.00 0.00 H new ATOM 0 HB2 MET A 58 2.245 9.960 -2.907 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.431 8.364 -3.607 1.00 0.00 H new ATOM 0 HG2 MET A 58 2.132 7.276 -1.579 1.00 0.00 H new ATOM 0 HG3 MET A 58 2.723 8.629 -0.635 1.00 0.00 H new ATOM 0 HE1 MET A 58 -1.350 8.726 -2.797 1.00 0.00 H new ATOM 0 HE2 MET A 58 -0.015 9.751 -3.377 1.00 0.00 H new ATOM 0 HE3 MET A 58 0.156 7.979 -3.381 1.00 0.00 H new ATOM 849 N HIS A 59 4.891 9.022 -0.368 1.00 0.00 N ATOM 850 CA HIS A 59 5.293 9.553 0.930 1.00 0.00 C ATOM 851 C HIS A 59 6.809 9.501 1.093 1.00 0.00 C ATOM 852 O HIS A 59 7.320 9.411 2.209 1.00 0.00 O ATOM 853 CB HIS A 59 4.620 8.767 2.056 1.00 0.00 C ATOM 854 CG HIS A 59 3.124 8.818 2.010 1.00 0.00 C ATOM 855 ND1 HIS A 59 2.401 9.964 2.267 1.00 0.00 N ATOM 856 CD2 HIS A 59 2.213 7.855 1.733 1.00 0.00 C ATOM 857 CE1 HIS A 59 1.111 9.703 2.152 1.00 0.00 C ATOM 858 NE2 HIS A 59 0.970 8.430 1.828 1.00 0.00 N ATOM 0 H HIS A 59 4.835 8.004 -0.408 1.00 0.00 H new ATOM 0 HA HIS A 59 4.976 10.594 0.983 1.00 0.00 H new ATOM 0 HB2 HIS A 59 4.942 7.727 2.005 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.960 9.159 3.015 1.00 0.00 H new ATOM 0 HD2 HIS A 59 2.425 6.826 1.484 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.308 10.410 2.298 1.00 0.00 H new ATOM 0 HE2 HIS A 59 0.082 7.952 1.674 1.00 0.00 H new ATOM 866 N ARG A 60 7.522 9.556 -0.028 1.00 0.00 N ATOM 867 CA ARG A 60 8.979 9.513 -0.009 1.00 0.00 C ATOM 868 C ARG A 60 9.545 10.635 0.857 1.00 0.00 C ATOM 869 O ARG A 60 10.565 10.464 1.523 1.00 0.00 O ATOM 870 CB ARG A 60 9.532 9.624 -1.431 1.00 0.00 C ATOM 871 CG ARG A 60 11.049 9.706 -1.490 1.00 0.00 C ATOM 872 CD ARG A 60 11.520 10.405 -2.755 1.00 0.00 C ATOM 873 NE ARG A 60 11.505 9.513 -3.911 1.00 0.00 N ATOM 874 CZ ARG A 60 12.205 9.733 -5.018 1.00 0.00 C ATOM 875 NH1 ARG A 60 12.973 10.810 -5.118 1.00 0.00 N ATOM 876 NH2 ARG A 60 12.139 8.875 -6.028 1.00 0.00 N ATOM 0 H ARG A 60 7.114 9.630 -0.960 1.00 0.00 H new ATOM 0 HA ARG A 60 9.284 8.558 0.419 1.00 0.00 H new ATOM 0 HB2 ARG A 60 9.200 8.761 -2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 60 9.110 10.509 -1.908 1.00 0.00 H new ATOM 0 HG2 ARG A 60 11.420 10.243 -0.617 1.00 0.00 H new ATOM 0 HG3 ARG A 60 11.471 8.702 -1.449 1.00 0.00 H new ATOM 0 HD2 ARG A 60 10.881 11.266 -2.953 1.00 0.00 H new ATOM 0 HD3 ARG A 60 12.530 10.786 -2.604 1.00 0.00 H new ATOM 0 HE ARG A 60 10.925 8.675 -3.866 1.00 0.00 H new ATOM 0 HH11 ARG A 60 13.027 11.472 -4.344 1.00 0.00 H new ATOM 0 HH12 ARG A 60 13.510 10.976 -5.969 1.00 0.00 H new ATOM 0 HH21 ARG A 60 11.550 8.045 -5.955 1.00 0.00 H new ATOM 0 HH22 ARG A 60 12.677 9.045 -6.878 1.00 0.00 H new ATOM 890 N GLU A 61 8.874 11.783 0.841 1.00 0.00 N ATOM 891 CA GLU A 61 9.312 12.933 1.624 1.00 0.00 C ATOM 892 C GLU A 61 9.038 12.716 3.109 1.00 0.00 C ATOM 893 O GLU A 61 9.808 13.155 3.963 1.00 0.00 O ATOM 894 CB GLU A 61 8.606 14.203 1.144 1.00 0.00 C ATOM 895 CG GLU A 61 9.326 14.906 0.005 1.00 0.00 C ATOM 896 CD GLU A 61 8.990 16.383 -0.074 1.00 0.00 C ATOM 897 OE1 GLU A 61 7.864 16.757 0.313 1.00 0.00 O ATOM 898 OE2 GLU A 61 9.856 17.164 -0.522 1.00 0.00 O ATOM 0 H GLU A 61 8.027 11.941 0.296 1.00 0.00 H new ATOM 0 HA GLU A 61 10.387 13.048 1.484 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.596 13.948 0.822 1.00 0.00 H new ATOM 0 HB3 GLU A 61 8.508 14.893 1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.402 14.788 0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 61 9.062 14.426 -0.938 1.00 0.00 H new ATOM 905 N GLU A 62 7.935 12.037 3.409 1.00 0.00 N ATOM 906 CA GLU A 62 7.559 11.763 4.791 1.00 0.00 C ATOM 907 C GLU A 62 8.553 10.810 5.447 1.00 0.00 C ATOM 908 O GLU A 62 8.990 11.030 6.577 1.00 0.00 O ATOM 909 CB GLU A 62 6.150 11.170 4.851 1.00 0.00 C ATOM 910 CG GLU A 62 5.785 10.605 6.214 1.00 0.00 C ATOM 911 CD GLU A 62 5.273 11.667 7.167 1.00 0.00 C ATOM 912 OE1 GLU A 62 4.737 12.687 6.686 1.00 0.00 O ATOM 913 OE2 GLU A 62 5.407 11.478 8.394 1.00 0.00 O ATOM 0 H GLU A 62 7.287 11.667 2.714 1.00 0.00 H new ATOM 0 HA GLU A 62 7.572 12.706 5.338 1.00 0.00 H new ATOM 0 HB2 GLU A 62 5.428 11.941 4.582 1.00 0.00 H new ATOM 0 HB3 GLU A 62 6.065 10.380 4.105 1.00 0.00 H new ATOM 0 HG2 GLU A 62 5.024 9.834 6.092 1.00 0.00 H new ATOM 0 HG3 GLU A 62 6.660 10.123 6.649 1.00 0.00 H new ATOM 920 N LEU A 63 8.906 9.748 4.730 1.00 0.00 N ATOM 921 CA LEU A 63 9.848 8.759 5.242 1.00 0.00 C ATOM 922 C LEU A 63 11.221 9.383 5.474 1.00 0.00 C ATOM 923 O LEU A 63 11.745 9.354 6.587 1.00 0.00 O ATOM 924 CB LEU A 63 9.967 7.587 4.266 1.00 0.00 C ATOM 925 CG LEU A 63 8.652 6.936 3.835 1.00 0.00 C ATOM 926 CD1 LEU A 63 8.902 5.886 2.764 1.00 0.00 C ATOM 927 CD2 LEU A 63 7.944 6.321 5.033 1.00 0.00 C ATOM 0 H LEU A 63 8.554 9.550 3.793 1.00 0.00 H new ATOM 0 HA LEU A 63 9.470 8.393 6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 63 10.487 7.935 3.373 1.00 0.00 H new ATOM 0 HB3 LEU A 63 10.595 6.822 4.723 1.00 0.00 H new ATOM 0 HG LEU A 63 8.007 7.708 3.414 1.00 0.00 H new ATOM 0 HD11 LEU A 63 7.955 5.434 2.470 1.00 0.00 H new ATOM 0 HD12 LEU A 63 9.365 6.355 1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 63 9.565 5.116 3.157 1.00 0.00 H new ATOM 0 HD21 LEU A 63 7.010 5.862 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 63 8.584 5.562 5.483 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.730 7.098 5.767 1.00 0.00 H new ATOM 939 N GLU A 64 11.795 9.948 4.416 1.00 0.00 N ATOM 940 CA GLU A 64 13.106 10.580 4.507 1.00 0.00 C ATOM 941 C GLU A 64 13.156 11.563 5.674 1.00 0.00 C ATOM 942 O GLU A 64 14.111 11.572 6.451 1.00 0.00 O ATOM 943 CB GLU A 64 13.438 11.305 3.201 1.00 0.00 C ATOM 944 CG GLU A 64 12.466 12.423 2.861 1.00 0.00 C ATOM 945 CD GLU A 64 12.787 13.093 1.539 1.00 0.00 C ATOM 946 OE1 GLU A 64 13.464 12.461 0.701 1.00 0.00 O ATOM 947 OE2 GLU A 64 12.362 14.251 1.343 1.00 0.00 O ATOM 0 H GLU A 64 11.374 9.981 3.488 1.00 0.00 H new ATOM 0 HA GLU A 64 13.847 9.799 4.680 1.00 0.00 H new ATOM 0 HB2 GLU A 64 14.444 11.718 3.270 1.00 0.00 H new ATOM 0 HB3 GLU A 64 13.446 10.582 2.386 1.00 0.00 H new ATOM 0 HG2 GLU A 64 11.454 12.020 2.824 1.00 0.00 H new ATOM 0 HG3 GLU A 64 12.483 13.169 3.656 1.00 0.00 H new ATOM 954 N LYS A 65 12.122 12.389 5.789 1.00 0.00 N ATOM 955 CA LYS A 65 12.047 13.375 6.860 1.00 0.00 C ATOM 956 C LYS A 65 12.247 12.717 8.221 1.00 0.00 C ATOM 957 O LYS A 65 13.075 13.157 9.018 1.00 0.00 O ATOM 958 CB LYS A 65 10.697 14.096 6.823 1.00 0.00 C ATOM 959 CG LYS A 65 10.555 15.177 7.881 1.00 0.00 C ATOM 960 CD LYS A 65 11.154 16.494 7.416 1.00 0.00 C ATOM 961 CE LYS A 65 10.225 17.220 6.456 1.00 0.00 C ATOM 962 NZ LYS A 65 10.792 18.525 6.016 1.00 0.00 N ATOM 0 H LYS A 65 11.324 12.395 5.153 1.00 0.00 H new ATOM 0 HA LYS A 65 12.845 14.102 6.708 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.560 14.543 5.838 1.00 0.00 H new ATOM 0 HB3 LYS A 65 9.900 13.364 6.954 1.00 0.00 H new ATOM 0 HG2 LYS A 65 9.501 15.319 8.118 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.048 14.856 8.799 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.355 17.128 8.279 1.00 0.00 H new ATOM 0 HD3 LYS A 65 12.110 16.308 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 65 10.040 16.592 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 65 9.262 17.387 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 10.129 18.989 5.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 10.945 19.134 6.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 11.699 18.364 5.533 1.00 0.00 H new ATOM 976 N SER A 66 11.484 11.660 8.480 1.00 0.00 N ATOM 977 CA SER A 66 11.576 10.943 9.747 1.00 0.00 C ATOM 978 C SER A 66 12.882 10.160 9.833 1.00 0.00 C ATOM 979 O SER A 66 13.723 10.231 8.938 1.00 0.00 O ATOM 980 CB SER A 66 10.387 9.992 9.906 1.00 0.00 C ATOM 981 OG SER A 66 9.239 10.684 10.367 1.00 0.00 O ATOM 0 H SER A 66 10.795 11.281 7.830 1.00 0.00 H new ATOM 0 HA SER A 66 11.557 11.676 10.554 1.00 0.00 H new ATOM 0 HB2 SER A 66 10.169 9.515 8.951 1.00 0.00 H new ATOM 0 HB3 SER A 66 10.643 9.198 10.608 1.00 0.00 H new ATOM 0 HG SER A 66 8.493 10.055 10.459 1.00 0.00 H new ATOM 987 N GLY A 67 13.046 9.412 10.921 1.00 0.00 N ATOM 988 CA GLY A 67 14.252 8.626 11.106 1.00 0.00 C ATOM 989 C GLY A 67 14.186 7.287 10.400 1.00 0.00 C ATOM 990 O GLY A 67 14.559 6.259 10.966 1.00 0.00 O ATOM 0 H GLY A 67 12.365 9.337 11.677 1.00 0.00 H new ATOM 0 HA2 GLY A 67 15.109 9.188 10.733 1.00 0.00 H new ATOM 0 HA3 GLY A 67 14.416 8.464 12.171 1.00 0.00 H new ATOM 994 N HIS A 68 13.708 7.297 9.159 1.00 0.00 N ATOM 995 CA HIS A 68 13.593 6.073 8.375 1.00 0.00 C ATOM 996 C HIS A 68 14.705 5.988 7.334 1.00 0.00 C ATOM 997 O HIS A 68 14.474 5.581 6.196 1.00 0.00 O ATOM 998 CB HIS A 68 12.229 6.009 7.687 1.00 0.00 C ATOM 999 CG HIS A 68 11.108 5.646 8.612 1.00 0.00 C ATOM 1000 ND1 HIS A 68 9.942 5.049 8.183 1.00 0.00 N ATOM 1001 CD2 HIS A 68 10.981 5.798 9.951 1.00 0.00 C ATOM 1002 CE1 HIS A 68 9.145 4.850 9.218 1.00 0.00 C ATOM 1003 NE2 HIS A 68 9.752 5.296 10.303 1.00 0.00 N ATOM 0 H HIS A 68 13.394 8.139 8.676 1.00 0.00 H new ATOM 0 HA HIS A 68 13.689 5.226 9.054 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.015 6.976 7.232 1.00 0.00 H new ATOM 0 HB3 HIS A 68 12.273 5.279 6.879 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.710 6.233 10.618 1.00 0.00 H new ATOM 0 HE1 HIS A 68 8.164 4.399 9.183 1.00 0.00 H new ATOM 0 HE2 HIS A 68 9.370 5.272 11.249 1.00 0.00 H new ATOM 1011 N GLY A 69 15.913 6.376 7.732 1.00 0.00 N ATOM 1012 CA GLY A 69 17.042 6.337 6.821 1.00 0.00 C ATOM 1013 C GLY A 69 17.478 4.922 6.499 1.00 0.00 C ATOM 1014 O GLY A 69 17.550 4.539 5.332 1.00 0.00 O ATOM 0 H GLY A 69 16.130 6.716 8.669 1.00 0.00 H new ATOM 0 HA2 GLY A 69 16.777 6.852 5.897 1.00 0.00 H new ATOM 0 HA3 GLY A 69 17.878 6.881 7.260 1.00 0.00 H new ATOM 1018 N GLN A 70 17.773 4.145 7.536 1.00 0.00 N ATOM 1019 CA GLN A 70 18.207 2.764 7.356 1.00 0.00 C ATOM 1020 C GLN A 70 17.415 2.085 6.245 1.00 0.00 C ATOM 1021 O GLN A 70 17.979 1.378 5.409 1.00 0.00 O ATOM 1022 CB GLN A 70 18.049 1.984 8.662 1.00 0.00 C ATOM 1023 CG GLN A 70 19.080 2.350 9.718 1.00 0.00 C ATOM 1024 CD GLN A 70 19.215 1.290 10.794 1.00 0.00 C ATOM 1025 OE1 GLN A 70 18.677 0.190 10.668 1.00 0.00 O ATOM 1026 NE2 GLN A 70 19.937 1.616 11.859 1.00 0.00 N ATOM 0 H GLN A 70 17.720 4.447 8.509 1.00 0.00 H new ATOM 0 HA GLN A 70 19.259 2.774 7.072 1.00 0.00 H new ATOM 0 HB2 GLN A 70 17.051 2.162 9.063 1.00 0.00 H new ATOM 0 HB3 GLN A 70 18.122 0.917 8.450 1.00 0.00 H new ATOM 0 HG2 GLN A 70 20.047 2.501 9.239 1.00 0.00 H new ATOM 0 HG3 GLN A 70 18.801 3.297 10.179 1.00 0.00 H new ATOM 0 HE21 GLN A 70 20.365 2.540 11.922 1.00 0.00 H new ATOM 0 HE22 GLN A 70 20.064 0.943 12.615 1.00 0.00 H new ATOM 1035 N SER A 71 16.103 2.302 6.242 1.00 0.00 N ATOM 1036 CA SER A 71 15.232 1.707 5.235 1.00 0.00 C ATOM 1037 C SER A 71 15.282 2.502 3.934 1.00 0.00 C ATOM 1038 O SER A 71 15.209 3.730 3.941 1.00 0.00 O ATOM 1039 CB SER A 71 13.793 1.640 5.750 1.00 0.00 C ATOM 1040 OG SER A 71 12.936 1.043 4.793 1.00 0.00 O ATOM 0 H SER A 71 15.620 2.885 6.926 1.00 0.00 H new ATOM 0 HA SER A 71 15.587 0.696 5.036 1.00 0.00 H new ATOM 0 HB2 SER A 71 13.762 1.068 6.677 1.00 0.00 H new ATOM 0 HB3 SER A 71 13.440 2.645 5.983 1.00 0.00 H new ATOM 0 HG SER A 71 12.023 1.010 5.147 1.00 0.00 H new