USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot 40:sc= -0.49 USER MOD Set 1.2: A 11 CYS SG : rot -143:sc= -1.42 USER MOD Set 1.3: A 24 HIS : no HE2:sc= -3.99! K(o=-12!,f=-8.2) USER MOD Set 1.4: A 25 MET CE :methyl -173:sc= -1.06 (180deg=-1.27) USER MOD Set 1.5: A 28 HIS : no HD1:sc= -4.94! K(o=-12!,f=-8.2) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -49:sc= 0.792 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -2.61! USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 26 ASN : amide:sc=-0.00449 X(o=-0.0045,f=0) USER MOD ----------------------------------------------------------------- ATOM 94 N TYR A 6 3.539 -9.577 0.935 1.00 0.00 N ATOM 95 CA TYR A 6 3.779 -8.383 0.093 1.00 0.00 C ATOM 96 C TYR A 6 3.683 -7.074 0.890 1.00 0.00 C ATOM 97 O TYR A 6 3.054 -7.006 1.946 1.00 0.00 O ATOM 98 CB TYR A 6 2.827 -8.330 -1.107 1.00 0.00 C ATOM 99 CG TYR A 6 3.041 -9.431 -2.150 1.00 0.00 C ATOM 100 CD1 TYR A 6 2.433 -10.669 -2.003 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.813 -9.158 -3.268 1.00 0.00 C ATOM 102 CE1 TYR A 6 2.609 -11.646 -2.973 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.994 -10.130 -4.241 1.00 0.00 C ATOM 104 CZ TYR A 6 3.389 -11.375 -4.092 1.00 0.00 C ATOM 105 OH TYR A 6 3.506 -12.302 -5.071 1.00 0.00 O ATOM 0 HA TYR A 6 4.800 -8.480 -0.275 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.802 -8.390 -0.742 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.935 -7.361 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.823 -10.872 -1.135 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.274 -8.188 -3.382 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.142 -12.613 -2.859 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.601 -9.922 -5.110 1.00 0.00 H new ATOM 0 HH TYR A 6 4.085 -11.956 -5.782 1.00 0.00 H new ATOM 115 N THR A 7 4.289 -6.054 0.298 1.00 0.00 N ATOM 116 CA THR A 7 4.443 -4.690 0.857 1.00 0.00 C ATOM 117 C THR A 7 3.382 -3.758 0.236 1.00 0.00 C ATOM 118 O THR A 7 2.998 -3.941 -0.917 1.00 0.00 O ATOM 119 CB THR A 7 5.860 -4.206 0.501 1.00 0.00 C ATOM 120 OG1 THR A 7 6.810 -5.240 0.777 1.00 0.00 O ATOM 121 CG2 THR A 7 6.271 -2.953 1.276 1.00 0.00 C ATOM 0 H THR A 7 4.710 -6.144 -0.627 1.00 0.00 H new ATOM 0 HA THR A 7 4.305 -4.688 1.938 1.00 0.00 H new ATOM 0 HB THR A 7 5.846 -3.958 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.710 -4.927 0.547 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.279 -2.659 0.984 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.577 -2.143 1.052 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.250 -3.163 2.345 1.00 0.00 H new ATOM 129 N CYS A 8 3.030 -2.687 0.954 1.00 0.00 N ATOM 130 CA CYS A 8 2.002 -1.756 0.522 1.00 0.00 C ATOM 131 C CYS A 8 2.689 -0.525 -0.073 1.00 0.00 C ATOM 132 O CYS A 8 2.093 0.196 -0.873 1.00 0.00 O ATOM 133 CB CYS A 8 1.057 -1.386 1.666 1.00 0.00 C ATOM 134 SG CYS A 8 -0.681 -1.504 1.104 1.00 0.00 S ATOM 0 H CYS A 8 3.454 -2.448 1.850 1.00 0.00 H new ATOM 0 HA CYS A 8 1.378 -2.226 -0.238 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.220 -2.052 2.513 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.269 -0.374 2.011 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.821 -2.549 0.343 1.00 0.00 H new ATOM 139 N SER A 9 4.007 -0.397 0.134 1.00 0.00 N ATOM 140 CA SER A 9 4.903 0.753 -0.159 1.00 0.00 C ATOM 141 C SER A 9 4.700 1.919 0.820 1.00 0.00 C ATOM 142 O SER A 9 5.567 2.162 1.655 1.00 0.00 O ATOM 143 CB SER A 9 4.924 1.254 -1.619 1.00 0.00 C ATOM 144 OG SER A 9 3.819 2.100 -1.964 1.00 0.00 O ATOM 0 H SER A 9 4.533 -1.165 0.551 1.00 0.00 H new ATOM 0 HA SER A 9 5.894 0.326 -0.006 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.852 1.799 -1.792 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.931 0.393 -2.287 1.00 0.00 H new ATOM 0 HG SER A 9 2.982 1.680 -1.673 1.00 0.00 H new ATOM 150 N PHE A 10 3.443 2.332 0.933 1.00 0.00 N ATOM 151 CA PHE A 10 2.990 3.401 1.841 1.00 0.00 C ATOM 152 C PHE A 10 3.182 3.095 3.338 1.00 0.00 C ATOM 153 O PHE A 10 3.535 4.005 4.083 1.00 0.00 O ATOM 154 CB PHE A 10 1.514 3.611 1.558 1.00 0.00 C ATOM 155 CG PHE A 10 1.077 5.022 1.171 1.00 0.00 C ATOM 156 CD1 PHE A 10 1.025 5.362 -0.175 1.00 0.00 C ATOM 157 CD2 PHE A 10 0.472 5.841 2.117 1.00 0.00 C ATOM 158 CE1 PHE A 10 0.367 6.518 -0.576 1.00 0.00 C ATOM 159 CE2 PHE A 10 -0.189 6.996 1.716 1.00 0.00 C ATOM 160 CZ PHE A 10 -0.240 7.337 0.370 1.00 0.00 C ATOM 0 H PHE A 10 2.684 1.927 0.385 1.00 0.00 H new ATOM 0 HA PHE A 10 3.598 4.285 1.650 1.00 0.00 H new ATOM 0 HB2 PHE A 10 1.223 2.934 0.755 1.00 0.00 H new ATOM 0 HB3 PHE A 10 0.953 3.314 2.444 1.00 0.00 H new ATOM 0 HD1 PHE A 10 1.497 4.727 -0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 10 0.516 5.580 3.164 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.327 6.781 -1.623 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.663 7.629 2.451 1.00 0.00 H new ATOM 0 HZ PHE A 10 -0.750 8.237 0.059 1.00 0.00 H new ATOM 170 N CYS A 11 2.981 1.840 3.768 1.00 0.00 N ATOM 171 CA CYS A 11 3.286 1.486 5.144 1.00 0.00 C ATOM 172 C CYS A 11 4.531 0.597 5.147 1.00 0.00 C ATOM 173 O CYS A 11 5.016 0.207 6.209 1.00 0.00 O ATOM 174 CB CYS A 11 2.098 0.807 5.829 1.00 0.00 C ATOM 175 SG CYS A 11 1.659 -0.732 4.941 1.00 0.00 S ATOM 0 H CYS A 11 2.618 1.079 3.194 1.00 0.00 H new ATOM 0 HA CYS A 11 3.486 2.390 5.719 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.347 0.580 6.866 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.243 1.483 5.847 1.00 0.00 H new ATOM 0 HG CYS A 11 0.367 -0.879 4.939 1.00 0.00 H new ATOM 180 N LYS A 12 5.232 0.445 4.019 1.00 0.00 N ATOM 181 CA LYS A 12 6.339 -0.532 3.843 1.00 0.00 C ATOM 182 C LYS A 12 6.289 -1.852 4.664 1.00 0.00 C ATOM 183 O LYS A 12 7.257 -2.606 4.718 1.00 0.00 O ATOM 184 CB LYS A 12 7.713 0.168 3.933 1.00 0.00 C ATOM 185 CG LYS A 12 8.227 0.665 5.297 1.00 0.00 C ATOM 186 CD LYS A 12 7.508 1.897 5.862 1.00 0.00 C ATOM 187 CE LYS A 12 8.464 3.019 6.266 1.00 0.00 C ATOM 188 NZ LYS A 12 8.951 3.737 5.079 1.00 0.00 N ATOM 0 H LYS A 12 5.052 1.001 3.183 1.00 0.00 H new ATOM 0 HA LYS A 12 6.177 -0.907 2.832 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.457 -0.523 3.536 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.686 1.027 3.262 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.139 -0.148 6.018 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.288 0.895 5.204 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.809 2.275 5.116 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.919 1.600 6.730 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.956 3.714 6.935 1.00 0.00 H new ATOM 0 HE3 LYS A 12 9.307 2.604 6.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.599 4.495 5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.454 3.075 4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.145 4.150 4.568 1.00 0.00 H new ATOM 202 N ARG A 13 5.062 -2.254 4.989 1.00 0.00 N ATOM 203 CA ARG A 13 4.748 -3.405 5.852 1.00 0.00 C ATOM 204 C ARG A 13 4.295 -4.606 5.014 1.00 0.00 C ATOM 205 O ARG A 13 3.650 -4.466 3.974 1.00 0.00 O ATOM 206 CB ARG A 13 3.627 -3.007 6.815 1.00 0.00 C ATOM 207 CG ARG A 13 4.059 -3.059 8.283 1.00 0.00 C ATOM 208 CD ARG A 13 3.050 -2.359 9.204 1.00 0.00 C ATOM 209 NE ARG A 13 1.777 -3.095 9.349 1.00 0.00 N ATOM 210 CZ ARG A 13 0.607 -2.785 8.782 1.00 0.00 C ATOM 211 NH1 ARG A 13 0.494 -1.822 7.876 1.00 0.00 N ATOM 212 NH2 ARG A 13 -0.470 -3.505 9.060 1.00 0.00 N ATOM 0 H ARG A 13 4.227 -1.776 4.651 1.00 0.00 H new ATOM 0 HA ARG A 13 5.643 -3.689 6.405 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.290 -1.998 6.576 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.775 -3.671 6.668 1.00 0.00 H new ATOM 0 HG2 ARG A 13 4.171 -4.098 8.591 1.00 0.00 H new ATOM 0 HG3 ARG A 13 5.036 -2.588 8.390 1.00 0.00 H new ATOM 0 HD2 ARG A 13 3.499 -2.227 10.189 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.842 -1.363 8.813 1.00 0.00 H new ATOM 0 HE ARG A 13 1.793 -3.924 9.942 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.317 -1.291 7.591 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.416 -1.613 7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.404 -4.293 9.705 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.365 -3.272 8.629 1.00 0.00 H new ATOM 226 N GLU A 14 4.623 -5.762 5.565 1.00 0.00 N ATOM 227 CA GLU A 14 4.348 -7.072 4.944 1.00 0.00 C ATOM 228 C GLU A 14 3.041 -7.715 5.441 1.00 0.00 C ATOM 229 O GLU A 14 2.799 -7.861 6.635 1.00 0.00 O ATOM 230 CB GLU A 14 5.537 -8.042 5.032 1.00 0.00 C ATOM 231 CG GLU A 14 6.185 -8.255 6.411 1.00 0.00 C ATOM 232 CD GLU A 14 7.118 -7.105 6.803 1.00 0.00 C ATOM 233 OE1 GLU A 14 8.281 -7.131 6.348 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.634 -6.211 7.534 1.00 0.00 O ATOM 0 H GLU A 14 5.094 -5.832 6.467 1.00 0.00 H new ATOM 0 HA GLU A 14 4.202 -6.859 3.885 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.206 -9.013 4.663 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.310 -7.688 4.349 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.404 -8.358 7.164 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.747 -9.189 6.405 1.00 0.00 H new ATOM 241 N PHE A 15 2.195 -7.948 4.452 1.00 0.00 N ATOM 242 CA PHE A 15 0.868 -8.594 4.585 1.00 0.00 C ATOM 243 C PHE A 15 0.836 -9.987 3.936 1.00 0.00 C ATOM 244 O PHE A 15 1.469 -10.210 2.908 1.00 0.00 O ATOM 245 CB PHE A 15 -0.182 -7.764 3.860 1.00 0.00 C ATOM 246 CG PHE A 15 -0.801 -6.625 4.661 1.00 0.00 C ATOM 247 CD1 PHE A 15 -0.023 -5.608 5.196 1.00 0.00 C ATOM 248 CD2 PHE A 15 -2.165 -6.683 4.911 1.00 0.00 C ATOM 249 CE1 PHE A 15 -0.613 -4.676 6.034 1.00 0.00 C ATOM 250 CE2 PHE A 15 -2.752 -5.753 5.752 1.00 0.00 C ATOM 251 CZ PHE A 15 -1.967 -4.768 6.338 1.00 0.00 C ATOM 0 H PHE A 15 2.407 -7.688 3.489 1.00 0.00 H new ATOM 0 HA PHE A 15 0.668 -8.675 5.653 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.271 -7.346 2.961 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.981 -8.429 3.534 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.029 -5.544 4.962 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.767 -7.452 4.450 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.020 -3.876 6.452 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.813 -5.793 5.951 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.410 -4.070 7.033 1.00 0.00 H new ATOM 261 N ARG A 16 -0.174 -10.736 4.346 1.00 0.00 N ATOM 262 CA ARG A 16 -0.371 -12.140 3.908 1.00 0.00 C ATOM 263 C ARG A 16 -1.595 -12.367 2.993 1.00 0.00 C ATOM 264 O ARG A 16 -2.276 -13.386 3.081 1.00 0.00 O ATOM 265 CB ARG A 16 -0.392 -13.026 5.155 1.00 0.00 C ATOM 266 CG ARG A 16 1.031 -13.420 5.559 1.00 0.00 C ATOM 267 CD ARG A 16 1.058 -14.112 6.923 1.00 0.00 C ATOM 268 NE ARG A 16 1.052 -13.101 7.996 1.00 0.00 N ATOM 269 CZ ARG A 16 0.685 -13.286 9.265 1.00 0.00 C ATOM 270 NH1 ARG A 16 0.067 -14.386 9.675 1.00 0.00 N ATOM 271 NH2 ARG A 16 0.824 -12.298 10.136 1.00 0.00 N ATOM 0 H ARG A 16 -0.890 -10.403 4.992 1.00 0.00 H new ATOM 0 HA ARG A 16 0.465 -12.413 3.265 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.876 -12.497 5.976 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.982 -13.922 4.962 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.453 -14.084 4.805 1.00 0.00 H new ATOM 0 HG3 ARG A 16 1.661 -12.531 5.589 1.00 0.00 H new ATOM 0 HD2 ARG A 16 0.194 -14.769 7.025 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.946 -14.738 7.006 1.00 0.00 H new ATOM 0 HE ARG A 16 1.361 -12.163 7.742 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.144 -15.130 9.010 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.197 -14.488 10.655 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.209 -11.403 9.835 1.00 0.00 H new ATOM 0 HH22 ARG A 16 0.546 -12.432 11.108 1.00 0.00 H new ATOM 285 N SER A 17 -1.800 -11.428 2.067 1.00 0.00 N ATOM 286 CA SER A 17 -2.941 -11.445 1.110 1.00 0.00 C ATOM 287 C SER A 17 -2.921 -10.298 0.087 1.00 0.00 C ATOM 288 O SER A 17 -2.788 -9.126 0.433 1.00 0.00 O ATOM 289 CB SER A 17 -4.296 -11.433 1.831 1.00 0.00 C ATOM 290 OG SER A 17 -4.318 -10.405 2.825 1.00 0.00 O ATOM 0 H SER A 17 -1.183 -10.624 1.948 1.00 0.00 H new ATOM 0 HA SER A 17 -2.814 -12.380 0.564 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.098 -11.270 1.111 1.00 0.00 H new ATOM 0 HB3 SER A 17 -4.477 -12.402 2.296 1.00 0.00 H new ATOM 0 HG SER A 17 -4.909 -10.673 3.559 1.00 0.00 H new ATOM 296 N ALA A 18 -3.230 -10.669 -1.152 1.00 0.00 N ATOM 297 CA ALA A 18 -3.254 -9.736 -2.303 1.00 0.00 C ATOM 298 C ALA A 18 -4.340 -8.647 -2.197 1.00 0.00 C ATOM 299 O ALA A 18 -4.026 -7.459 -2.169 1.00 0.00 O ATOM 300 CB ALA A 18 -3.398 -10.528 -3.605 1.00 0.00 C ATOM 0 H ALA A 18 -3.474 -11.628 -1.400 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.304 -9.201 -2.297 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.415 -9.839 -4.450 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -2.555 -11.211 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.326 -11.099 -3.583 1.00 0.00 H new ATOM 306 N GLN A 19 -5.589 -9.070 -2.001 1.00 0.00 N ATOM 307 CA GLN A 19 -6.734 -8.138 -1.903 1.00 0.00 C ATOM 308 C GLN A 19 -6.698 -7.268 -0.633 1.00 0.00 C ATOM 309 O GLN A 19 -6.898 -6.061 -0.729 1.00 0.00 O ATOM 310 CB GLN A 19 -8.058 -8.897 -2.014 1.00 0.00 C ATOM 311 CG GLN A 19 -9.203 -7.937 -2.360 1.00 0.00 C ATOM 312 CD GLN A 19 -10.561 -8.638 -2.418 1.00 0.00 C ATOM 313 OE1 GLN A 19 -10.923 -9.458 -1.588 1.00 0.00 O ATOM 314 NE2 GLN A 19 -11.366 -8.268 -3.389 1.00 0.00 N ATOM 0 H GLN A 19 -5.843 -10.053 -1.906 1.00 0.00 H new ATOM 0 HA GLN A 19 -6.651 -7.450 -2.744 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -7.978 -9.668 -2.780 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.273 -9.404 -1.073 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.241 -7.140 -1.617 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -9.000 -7.467 -3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.054 -7.583 -4.077 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -12.303 -8.666 -3.455 1.00 0.00 H new ATOM 323 N ALA A 20 -6.383 -7.866 0.516 1.00 0.00 N ATOM 324 CA ALA A 20 -6.180 -7.102 1.767 1.00 0.00 C ATOM 325 C ALA A 20 -4.906 -6.228 1.796 1.00 0.00 C ATOM 326 O ALA A 20 -4.596 -5.631 2.821 1.00 0.00 O ATOM 327 CB ALA A 20 -6.283 -8.025 2.983 1.00 0.00 C ATOM 0 H ALA A 20 -6.261 -8.874 0.616 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.992 -6.376 1.809 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.131 -7.445 3.894 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.270 -8.486 3.007 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.521 -8.802 2.916 1.00 0.00 H new ATOM 333 N LEU A 21 -4.113 -6.287 0.726 1.00 0.00 N ATOM 334 CA LEU A 21 -3.138 -5.228 0.384 1.00 0.00 C ATOM 335 C LEU A 21 -3.680 -4.170 -0.582 1.00 0.00 C ATOM 336 O LEU A 21 -3.612 -2.991 -0.255 1.00 0.00 O ATOM 337 CB LEU A 21 -1.873 -5.822 -0.221 1.00 0.00 C ATOM 338 CG LEU A 21 -0.905 -6.247 0.872 1.00 0.00 C ATOM 339 CD1 LEU A 21 -0.068 -7.399 0.338 1.00 0.00 C ATOM 340 CD2 LEU A 21 0.006 -5.086 1.276 1.00 0.00 C ATOM 0 H LEU A 21 -4.121 -7.065 0.067 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.921 -4.734 1.331 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.129 -6.681 -0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.396 -5.089 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 21 -1.464 -6.555 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.636 -7.723 1.104 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.721 -8.230 0.070 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.482 -7.071 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.689 -5.415 2.059 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.579 -4.755 0.410 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.600 -4.260 1.647 1.00 0.00 H new ATOM 352 N GLY A 22 -4.274 -4.601 -1.706 1.00 0.00 N ATOM 353 CA GLY A 22 -4.905 -3.683 -2.687 1.00 0.00 C ATOM 354 C GLY A 22 -5.930 -2.745 -2.025 1.00 0.00 C ATOM 355 O GLY A 22 -5.790 -1.522 -2.054 1.00 0.00 O ATOM 0 H GLY A 22 -4.334 -5.586 -1.966 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.133 -3.089 -3.176 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.398 -4.267 -3.465 1.00 0.00 H new ATOM 359 N GLY A 23 -6.814 -3.375 -1.241 1.00 0.00 N ATOM 360 CA GLY A 23 -7.801 -2.683 -0.392 1.00 0.00 C ATOM 361 C GLY A 23 -7.148 -1.861 0.731 1.00 0.00 C ATOM 362 O GLY A 23 -7.542 -0.715 0.952 1.00 0.00 O ATOM 0 H GLY A 23 -6.867 -4.391 -1.175 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.409 -2.024 -1.012 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.475 -3.418 0.047 1.00 0.00 H new ATOM 366 N HIS A 24 -6.089 -2.401 1.347 1.00 0.00 N ATOM 367 CA HIS A 24 -5.462 -1.737 2.478 1.00 0.00 C ATOM 368 C HIS A 24 -4.735 -0.481 1.998 1.00 0.00 C ATOM 369 O HIS A 24 -4.643 0.505 2.727 1.00 0.00 O ATOM 370 CB HIS A 24 -4.544 -2.702 3.232 1.00 0.00 C ATOM 371 CG HIS A 24 -3.597 -2.023 4.192 1.00 0.00 C ATOM 372 ND1 HIS A 24 -3.598 -2.278 5.552 1.00 0.00 N ATOM 373 CD2 HIS A 24 -2.617 -1.099 3.974 1.00 0.00 C ATOM 374 CE1 HIS A 24 -2.659 -1.533 6.117 1.00 0.00 C ATOM 375 NE2 HIS A 24 -2.053 -0.803 5.138 1.00 0.00 N ATOM 0 H HIS A 24 -5.658 -3.286 1.079 1.00 0.00 H new ATOM 0 HA HIS A 24 -6.226 -1.422 3.189 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.157 -3.414 3.785 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.964 -3.275 2.509 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -4.216 -2.929 6.037 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.346 -0.680 3.016 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -2.416 -1.508 7.169 1.00 0.00 H new ATOM 383 N MET A 25 -4.155 -0.558 0.798 1.00 0.00 N ATOM 384 CA MET A 25 -3.529 0.568 0.078 1.00 0.00 C ATOM 385 C MET A 25 -4.549 1.657 -0.289 1.00 0.00 C ATOM 386 O MET A 25 -4.284 2.840 -0.102 1.00 0.00 O ATOM 387 CB MET A 25 -2.847 0.050 -1.192 1.00 0.00 C ATOM 388 CG MET A 25 -1.595 0.867 -1.530 1.00 0.00 C ATOM 389 SD MET A 25 -0.700 0.302 -3.026 1.00 0.00 S ATOM 390 CE MET A 25 -0.273 -1.378 -2.615 1.00 0.00 C ATOM 0 H MET A 25 -4.103 -1.434 0.278 1.00 0.00 H new ATOM 0 HA MET A 25 -2.792 1.018 0.743 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.575 -0.997 -1.059 1.00 0.00 H new ATOM 0 HB3 MET A 25 -3.547 0.094 -2.026 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.883 1.909 -1.666 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.914 0.833 -0.680 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.378 -1.787 -3.388 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.245 -1.398 -1.656 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.180 -1.978 -2.549 1.00 0.00 H new ATOM 400 N ASN A 26 -5.737 1.243 -0.728 1.00 0.00 N ATOM 401 CA ASN A 26 -6.852 2.179 -0.981 1.00 0.00 C ATOM 402 C ASN A 26 -7.269 2.936 0.297 1.00 0.00 C ATOM 403 O ASN A 26 -7.463 4.151 0.258 1.00 0.00 O ATOM 404 CB ASN A 26 -8.047 1.430 -1.580 1.00 0.00 C ATOM 405 CG ASN A 26 -9.048 2.398 -2.219 1.00 0.00 C ATOM 406 OD1 ASN A 26 -8.973 2.735 -3.391 1.00 0.00 O ATOM 407 ND2 ASN A 26 -9.992 2.890 -1.447 1.00 0.00 N ATOM 0 H ASN A 26 -5.961 0.266 -0.919 1.00 0.00 H new ATOM 0 HA ASN A 26 -6.504 2.923 -1.698 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -7.696 0.720 -2.329 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.544 0.852 -0.801 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.665 3.556 -1.826 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -10.051 2.606 -0.469 1.00 0.00 H new ATOM 414 N VAL A 27 -7.291 2.233 1.433 1.00 0.00 N ATOM 415 CA VAL A 27 -7.599 2.854 2.741 1.00 0.00 C ATOM 416 C VAL A 27 -6.560 3.901 3.210 1.00 0.00 C ATOM 417 O VAL A 27 -6.821 4.624 4.168 1.00 0.00 O ATOM 418 CB VAL A 27 -7.967 1.786 3.798 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.814 1.253 4.658 1.00 0.00 C ATOM 420 CG2 VAL A 27 -9.108 2.293 4.682 1.00 0.00 C ATOM 0 H VAL A 27 -7.100 1.232 1.482 1.00 0.00 H new ATOM 0 HA VAL A 27 -8.494 3.459 2.598 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.280 0.921 3.214 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.196 0.512 5.360 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -6.064 0.791 4.016 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.361 2.076 5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.359 1.534 5.423 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.797 3.206 5.190 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.982 2.501 4.065 1.00 0.00 H new ATOM 430 N HIS A 28 -5.410 3.982 2.524 1.00 0.00 N ATOM 431 CA HIS A 28 -4.378 4.957 2.830 1.00 0.00 C ATOM 432 C HIS A 28 -4.923 6.369 2.603 1.00 0.00 C ATOM 433 O HIS A 28 -4.391 7.337 3.142 1.00 0.00 O ATOM 434 CB HIS A 28 -3.109 4.675 2.024 1.00 0.00 C ATOM 435 CG HIS A 28 -2.330 3.474 2.504 1.00 0.00 C ATOM 436 ND1 HIS A 28 -2.380 3.022 3.811 1.00 0.00 N ATOM 437 CD2 HIS A 28 -1.485 2.636 1.839 1.00 0.00 C ATOM 438 CE1 HIS A 28 -1.595 1.961 3.918 1.00 0.00 C ATOM 439 NE2 HIS A 28 -1.041 1.721 2.693 1.00 0.00 N ATOM 0 H HIS A 28 -5.179 3.368 1.743 1.00 0.00 H new ATOM 0 HA HIS A 28 -4.097 4.878 3.880 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -3.381 4.525 0.979 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.464 5.553 2.063 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -1.221 2.705 0.794 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -1.423 1.386 4.816 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -0.394 0.965 2.471 1.00 0.00 H new