USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 204 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 CYS SG : rot 177:sc= -1.12 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc=-0.00753 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.91 K(o=-3.9,f=-11!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.828 K(o=-3.9,f=-4.4) USER MOD Single : A 14 LYS NZ :NH3+ -177:sc= 1.22 (180deg=1.13) USER MOD Single : A 16 ASN : amide:sc= -0.0532 X(o=-0.053,f=-0.32) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.23 X(o=-2.2,f=-1.8) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N ARG A 11 15.584 -1.320 0.653 1.00 0.00 N ATOM 100 CA ARG A 11 15.296 -0.111 -0.110 1.00 0.00 C ATOM 101 C ARG A 11 15.602 1.137 0.713 1.00 0.00 C ATOM 102 O ARG A 11 15.593 1.116 1.944 1.00 0.00 O ATOM 103 CB ARG A 11 13.832 -0.098 -0.553 1.00 0.00 C ATOM 104 CG ARG A 11 13.520 -1.096 -1.656 1.00 0.00 C ATOM 105 CD ARG A 11 14.357 -0.834 -2.898 1.00 0.00 C ATOM 106 NE ARG A 11 13.707 -1.326 -4.110 1.00 0.00 N ATOM 107 CZ ARG A 11 14.365 -1.651 -5.217 1.00 0.00 C ATOM 108 NH1 ARG A 11 15.685 -1.536 -5.264 1.00 0.00 N ATOM 109 NH2 ARG A 11 13.703 -2.091 -6.279 1.00 0.00 N ATOM 0 HA ARG A 11 15.935 -0.108 -0.993 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.199 -0.312 0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 11 13.574 0.904 -0.897 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.708 -2.108 -1.296 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.462 -1.039 -1.911 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.539 0.236 -2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.329 -1.314 -2.788 1.00 0.00 H new ATOM 0 HE ARG A 11 12.692 -1.425 -4.106 1.00 0.00 H new ATOM 0 HH11 ARG A 11 16.197 -1.198 -4.449 1.00 0.00 H new ATOM 0 HH12 ARG A 11 16.189 -1.786 -6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.687 -2.180 -6.246 1.00 0.00 H new ATOM 0 HH22 ARG A 11 14.210 -2.340 -7.129 1.00 0.00 H new ATOM 123 N PRO A 12 15.879 2.251 0.019 1.00 0.00 N ATOM 124 CA PRO A 12 16.193 3.528 0.665 1.00 0.00 C ATOM 125 C PRO A 12 14.979 4.143 1.354 1.00 0.00 C ATOM 126 O PRO A 12 15.115 4.889 2.324 1.00 0.00 O ATOM 127 CB PRO A 12 16.651 4.411 -0.499 1.00 0.00 C ATOM 128 CG PRO A 12 15.990 3.829 -1.700 1.00 0.00 C ATOM 129 CD PRO A 12 15.908 2.348 -1.450 1.00 0.00 C ATOM 0 HA PRO A 12 16.939 3.414 1.451 1.00 0.00 H new ATOM 0 HB2 PRO A 12 16.355 5.449 -0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 12 17.736 4.401 -0.600 1.00 0.00 H new ATOM 0 HG2 PRO A 12 14.998 4.256 -1.845 1.00 0.00 H new ATOM 0 HG3 PRO A 12 16.563 4.041 -2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 12 15.015 1.914 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 12 16.765 1.821 -1.871 1.00 0.00 H new ATOM 137 N PHE A 13 13.793 3.824 0.847 1.00 0.00 N ATOM 138 CA PHE A 13 12.554 4.346 1.413 1.00 0.00 C ATOM 139 C PHE A 13 11.558 3.219 1.672 1.00 0.00 C ATOM 140 O PHE A 13 11.659 2.139 1.091 1.00 0.00 O ATOM 141 CB PHE A 13 11.936 5.383 0.474 1.00 0.00 C ATOM 142 CG PHE A 13 12.746 6.642 0.354 1.00 0.00 C ATOM 143 CD1 PHE A 13 13.787 6.728 -0.556 1.00 0.00 C ATOM 144 CD2 PHE A 13 12.466 7.740 1.153 1.00 0.00 C ATOM 145 CE1 PHE A 13 14.534 7.885 -0.669 1.00 0.00 C ATOM 146 CE2 PHE A 13 13.210 8.899 1.044 1.00 0.00 C ATOM 147 CZ PHE A 13 14.246 8.972 0.133 1.00 0.00 C ATOM 0 H PHE A 13 13.663 3.207 0.045 1.00 0.00 H new ATOM 0 HA PHE A 13 12.791 4.824 2.364 1.00 0.00 H new ATOM 0 HB2 PHE A 13 11.818 4.941 -0.515 1.00 0.00 H new ATOM 0 HB3 PHE A 13 10.938 5.636 0.831 1.00 0.00 H new ATOM 0 HD1 PHE A 13 14.017 5.881 -1.185 1.00 0.00 H new ATOM 0 HD2 PHE A 13 11.658 7.689 1.868 1.00 0.00 H new ATOM 0 HE1 PHE A 13 15.342 7.939 -1.384 1.00 0.00 H new ATOM 0 HE2 PHE A 13 12.982 9.748 1.671 1.00 0.00 H new ATOM 0 HZ PHE A 13 14.829 9.877 0.048 1.00 0.00 H new ATOM 157 N LYS A 14 10.595 3.479 2.550 1.00 0.00 N ATOM 158 CA LYS A 14 9.579 2.490 2.887 1.00 0.00 C ATOM 159 C LYS A 14 8.295 3.166 3.356 1.00 0.00 C ATOM 160 O LYS A 14 8.319 4.296 3.847 1.00 0.00 O ATOM 161 CB LYS A 14 10.097 1.547 3.975 1.00 0.00 C ATOM 162 CG LYS A 14 9.179 0.367 4.246 1.00 0.00 C ATOM 163 CD LYS A 14 9.435 -0.235 5.617 1.00 0.00 C ATOM 164 CE LYS A 14 8.236 -1.033 6.108 1.00 0.00 C ATOM 165 NZ LYS A 14 7.288 -0.187 6.885 1.00 0.00 N ATOM 0 H LYS A 14 10.497 4.368 3.041 1.00 0.00 H new ATOM 0 HA LYS A 14 9.358 1.913 1.989 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.078 1.173 3.683 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.232 2.111 4.898 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.140 0.690 4.178 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.327 -0.394 3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.311 -0.882 5.574 1.00 0.00 H new ATOM 0 HD3 LYS A 14 9.661 0.560 6.328 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.717 -1.471 5.255 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.580 -1.859 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.511 -0.777 7.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.789 0.251 7.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.901 0.556 6.269 1.00 0.00 H new ATOM 179 N CYS A 15 7.174 2.469 3.203 1.00 0.00 N ATOM 180 CA CYS A 15 5.880 3.002 3.611 1.00 0.00 C ATOM 181 C CYS A 15 5.467 2.445 4.971 1.00 0.00 C ATOM 182 O CYS A 15 5.621 1.254 5.239 1.00 0.00 O ATOM 183 CB CYS A 15 4.814 2.666 2.566 1.00 0.00 C ATOM 184 SG CYS A 15 3.109 3.021 3.101 1.00 0.00 S ATOM 0 H CYS A 15 7.136 1.533 2.799 1.00 0.00 H new ATOM 0 HA CYS A 15 5.971 4.085 3.693 1.00 0.00 H new ATOM 0 HB2 CYS A 15 5.022 3.229 1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.891 1.609 2.311 1.00 0.00 H new ATOM 0 HG CYS A 15 2.286 2.757 2.130 1.00 0.00 H new ATOM 189 N ASN A 16 4.942 3.317 5.826 1.00 0.00 N ATOM 190 CA ASN A 16 4.507 2.913 7.158 1.00 0.00 C ATOM 191 C ASN A 16 3.046 2.475 7.144 1.00 0.00 C ATOM 192 O ASN A 16 2.602 1.735 8.021 1.00 0.00 O ATOM 193 CB ASN A 16 4.696 4.064 8.149 1.00 0.00 C ATOM 194 CG ASN A 16 6.066 4.048 8.799 1.00 0.00 C ATOM 195 OD1 ASN A 16 6.523 3.013 9.285 1.00 0.00 O ATOM 196 ND2 ASN A 16 6.728 5.199 8.811 1.00 0.00 N ATOM 0 H ASN A 16 4.808 4.307 5.620 1.00 0.00 H new ATOM 0 HA ASN A 16 5.118 2.067 7.472 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.553 5.013 7.631 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.930 4.004 8.922 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.654 5.250 9.235 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.310 6.032 8.396 1.00 0.00 H new ATOM 203 N GLU A 17 2.305 2.936 6.141 1.00 0.00 N ATOM 204 CA GLU A 17 0.894 2.591 6.014 1.00 0.00 C ATOM 205 C GLU A 17 0.715 1.084 5.851 1.00 0.00 C ATOM 206 O GLU A 17 0.030 0.439 6.646 1.00 0.00 O ATOM 207 CB GLU A 17 0.273 3.321 4.821 1.00 0.00 C ATOM 208 CG GLU A 17 0.579 4.809 4.792 1.00 0.00 C ATOM 209 CD GLU A 17 -0.212 5.587 5.826 1.00 0.00 C ATOM 210 OE1 GLU A 17 -1.459 5.546 5.772 1.00 0.00 O ATOM 211 OE2 GLU A 17 0.416 6.237 6.688 1.00 0.00 O ATOM 0 H GLU A 17 2.658 3.548 5.406 1.00 0.00 H new ATOM 0 HA GLU A 17 0.386 2.903 6.927 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.635 2.866 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.808 3.181 4.843 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.644 4.961 4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.358 5.202 3.800 1.00 0.00 H new ATOM 218 N CYS A 18 1.334 0.529 4.815 1.00 0.00 N ATOM 219 CA CYS A 18 1.244 -0.900 4.545 1.00 0.00 C ATOM 220 C CYS A 18 2.609 -1.567 4.684 1.00 0.00 C ATOM 221 O CYS A 18 2.735 -2.627 5.296 1.00 0.00 O ATOM 222 CB CYS A 18 0.687 -1.142 3.141 1.00 0.00 C ATOM 223 SG CYS A 18 1.748 -0.511 1.801 1.00 0.00 S ATOM 0 H CYS A 18 1.904 1.048 4.148 1.00 0.00 H new ATOM 0 HA CYS A 18 0.567 -1.340 5.278 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.540 -2.213 3.000 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.294 -0.673 3.065 1.00 0.00 H new ATOM 0 HG CYS A 18 1.194 -0.764 0.653 1.00 0.00 H new ATOM 228 N GLY A 19 3.631 -0.938 4.111 1.00 0.00 N ATOM 229 CA GLY A 19 4.973 -1.484 4.182 1.00 0.00 C ATOM 230 C GLY A 19 5.643 -1.556 2.824 1.00 0.00 C ATOM 231 O GLY A 19 6.602 -2.305 2.634 1.00 0.00 O ATOM 0 H GLY A 19 3.553 -0.059 3.599 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.577 -0.869 4.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.933 -2.483 4.617 1.00 0.00 H new ATOM 235 N LYS A 20 5.136 -0.777 1.874 1.00 0.00 N ATOM 236 CA LYS A 20 5.690 -0.754 0.526 1.00 0.00 C ATOM 237 C LYS A 20 7.128 -0.246 0.537 1.00 0.00 C ATOM 238 O LYS A 20 7.562 0.397 1.491 1.00 0.00 O ATOM 239 CB LYS A 20 4.833 0.128 -0.385 1.00 0.00 C ATOM 240 CG LYS A 20 5.132 -0.053 -1.863 1.00 0.00 C ATOM 241 CD LYS A 20 4.943 -1.497 -2.298 1.00 0.00 C ATOM 242 CE LYS A 20 4.772 -1.608 -3.805 1.00 0.00 C ATOM 243 NZ LYS A 20 4.041 -2.846 -4.191 1.00 0.00 N ATOM 0 H LYS A 20 4.341 -0.153 2.014 1.00 0.00 H new ATOM 0 HA LYS A 20 5.687 -1.774 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.781 -0.093 -0.206 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.989 1.173 -0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.478 0.593 -2.449 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.156 0.259 -2.069 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.803 -2.088 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.069 -1.917 -1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.231 -0.737 -4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.752 -1.601 -4.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.945 -2.884 -5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.570 -3.679 -3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.096 -2.841 -3.756 1.00 0.00 H new ATOM 257 N GLY A 21 7.863 -0.539 -0.532 1.00 0.00 N ATOM 258 CA GLY A 21 9.244 -0.103 -0.626 1.00 0.00 C ATOM 259 C GLY A 21 9.581 0.465 -1.990 1.00 0.00 C ATOM 260 O GLY A 21 9.098 -0.024 -3.011 1.00 0.00 O ATOM 0 H GLY A 21 7.526 -1.071 -1.335 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.436 0.652 0.136 1.00 0.00 H new ATOM 0 HA3 GLY A 21 9.903 -0.945 -0.414 1.00 0.00 H new ATOM 264 N PHE A 22 10.412 1.502 -2.008 1.00 0.00 N ATOM 265 CA PHE A 22 10.812 2.139 -3.258 1.00 0.00 C ATOM 266 C PHE A 22 12.275 2.570 -3.204 1.00 0.00 C ATOM 267 O PHE A 22 12.895 2.570 -2.142 1.00 0.00 O ATOM 268 CB PHE A 22 9.922 3.350 -3.545 1.00 0.00 C ATOM 269 CG PHE A 22 8.461 3.013 -3.628 1.00 0.00 C ATOM 270 CD1 PHE A 22 7.712 2.831 -2.477 1.00 0.00 C ATOM 271 CD2 PHE A 22 7.836 2.879 -4.858 1.00 0.00 C ATOM 272 CE1 PHE A 22 6.367 2.520 -2.551 1.00 0.00 C ATOM 273 CE2 PHE A 22 6.491 2.569 -4.938 1.00 0.00 C ATOM 274 CZ PHE A 22 5.756 2.390 -3.783 1.00 0.00 C ATOM 0 H PHE A 22 10.821 1.919 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 22 10.695 1.412 -4.062 1.00 0.00 H new ATOM 0 HB2 PHE A 22 10.071 4.094 -2.763 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.235 3.807 -4.484 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.184 2.933 -1.511 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.406 3.018 -5.764 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.794 2.379 -1.646 1.00 0.00 H new ATOM 0 HE2 PHE A 22 6.016 2.467 -5.903 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.705 2.149 -3.843 1.00 0.00 H new ATOM 284 N GLY A 23 12.820 2.938 -4.360 1.00 0.00 N ATOM 285 CA GLY A 23 14.205 3.366 -4.424 1.00 0.00 C ATOM 286 C GLY A 23 14.350 4.873 -4.365 1.00 0.00 C ATOM 287 O GLY A 23 15.251 5.392 -3.706 1.00 0.00 O ATOM 0 H GLY A 23 12.327 2.947 -5.253 1.00 0.00 H new ATOM 0 HA2 GLY A 23 14.759 2.918 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 23 14.654 2.997 -5.346 1.00 0.00 H new ATOM 291 N ARG A 24 13.461 5.579 -5.057 1.00 0.00 N ATOM 292 CA ARG A 24 13.496 7.036 -5.083 1.00 0.00 C ATOM 293 C ARG A 24 12.445 7.622 -4.144 1.00 0.00 C ATOM 294 O ARG A 24 11.433 6.984 -3.854 1.00 0.00 O ATOM 295 CB ARG A 24 13.265 7.548 -6.507 1.00 0.00 C ATOM 296 CG ARG A 24 14.329 7.100 -7.495 1.00 0.00 C ATOM 297 CD ARG A 24 14.084 7.680 -8.879 1.00 0.00 C ATOM 298 NE ARG A 24 14.410 9.102 -8.942 1.00 0.00 N ATOM 299 CZ ARG A 24 14.233 9.850 -10.026 1.00 0.00 C ATOM 300 NH1 ARG A 24 13.735 9.313 -11.131 1.00 0.00 N ATOM 301 NH2 ARG A 24 14.554 11.137 -10.005 1.00 0.00 N ATOM 0 H ARG A 24 12.708 5.165 -5.607 1.00 0.00 H new ATOM 0 HA ARG A 24 14.481 7.357 -4.744 1.00 0.00 H new ATOM 0 HB2 ARG A 24 12.291 7.204 -6.854 1.00 0.00 H new ATOM 0 HB3 ARG A 24 13.231 8.637 -6.491 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.311 7.409 -7.138 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.339 6.012 -7.552 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.683 7.138 -9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.039 7.535 -9.153 1.00 0.00 H new ATOM 0 HE ARG A 24 14.795 9.546 -8.108 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.487 8.324 -11.150 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.600 9.889 -11.962 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.937 11.553 -9.156 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.418 11.710 -10.838 1.00 0.00 H new ATOM 315 N ARG A 25 12.694 8.839 -3.673 1.00 0.00 N ATOM 316 CA ARG A 25 11.770 9.510 -2.765 1.00 0.00 C ATOM 317 C ARG A 25 10.428 9.763 -3.445 1.00 0.00 C ATOM 318 O ARG A 25 9.386 9.309 -2.972 1.00 0.00 O ATOM 319 CB ARG A 25 12.367 10.833 -2.282 1.00 0.00 C ATOM 320 CG ARG A 25 11.828 11.289 -0.937 1.00 0.00 C ATOM 321 CD ARG A 25 10.309 11.370 -0.944 1.00 0.00 C ATOM 322 NE ARG A 25 9.811 12.400 -0.036 1.00 0.00 N ATOM 323 CZ ARG A 25 8.602 12.375 0.512 1.00 0.00 C ATOM 324 NH1 ARG A 25 7.771 11.376 0.247 1.00 0.00 N ATOM 325 NH2 ARG A 25 8.221 13.349 1.328 1.00 0.00 N ATOM 0 H ARG A 25 13.527 9.381 -3.904 1.00 0.00 H new ATOM 0 HA ARG A 25 11.606 8.859 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 25 13.450 10.730 -2.214 1.00 0.00 H new ATOM 0 HB3 ARG A 25 12.167 11.605 -3.025 1.00 0.00 H new ATOM 0 HG2 ARG A 25 12.153 10.597 -0.160 1.00 0.00 H new ATOM 0 HG3 ARG A 25 12.244 12.265 -0.689 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.962 11.580 -1.956 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.893 10.404 -0.659 1.00 0.00 H new ATOM 0 HE ARG A 25 10.426 13.182 0.190 1.00 0.00 H new ATOM 0 HH11 ARG A 25 8.060 10.624 -0.379 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.843 11.359 0.669 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.857 14.119 1.535 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.292 13.328 1.748 1.00 0.00 H new ATOM 339 N SER A 26 10.461 10.491 -4.557 1.00 0.00 N ATOM 340 CA SER A 26 9.247 10.808 -5.299 1.00 0.00 C ATOM 341 C SER A 26 8.519 9.535 -5.720 1.00 0.00 C ATOM 342 O SER A 26 7.296 9.525 -5.866 1.00 0.00 O ATOM 343 CB SER A 26 9.583 11.648 -6.533 1.00 0.00 C ATOM 344 OG SER A 26 9.964 12.963 -6.166 1.00 0.00 O ATOM 0 H SER A 26 11.315 10.872 -4.963 1.00 0.00 H new ATOM 0 HA SER A 26 8.591 11.382 -4.645 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.391 11.174 -7.091 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.719 11.688 -7.196 1.00 0.00 H new ATOM 0 HG SER A 26 10.175 13.479 -6.972 1.00 0.00 H new ATOM 350 N HIS A 27 9.279 8.462 -5.912 1.00 0.00 N ATOM 351 CA HIS A 27 8.708 7.182 -6.316 1.00 0.00 C ATOM 352 C HIS A 27 7.758 6.651 -5.247 1.00 0.00 C ATOM 353 O HIS A 27 6.717 6.070 -5.559 1.00 0.00 O ATOM 354 CB HIS A 27 9.818 6.165 -6.580 1.00 0.00 C ATOM 355 CG HIS A 27 10.297 6.156 -7.999 1.00 0.00 C ATOM 356 ND1 HIS A 27 11.318 5.343 -8.443 1.00 0.00 N ATOM 357 CD2 HIS A 27 9.889 6.867 -9.076 1.00 0.00 C ATOM 358 CE1 HIS A 27 11.518 5.555 -9.732 1.00 0.00 C ATOM 359 NE2 HIS A 27 10.663 6.475 -10.140 1.00 0.00 N ATOM 0 H HIS A 27 10.292 8.453 -5.794 1.00 0.00 H new ATOM 0 HA HIS A 27 8.143 7.337 -7.235 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.660 6.380 -5.922 1.00 0.00 H new ATOM 0 HB3 HIS A 27 9.457 5.170 -6.321 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.101 7.605 -9.095 1.00 0.00 H new ATOM 0 HE1 HIS A 27 12.255 5.060 -10.347 1.00 0.00 H new ATOM 0 HE2 HIS A 27 10.590 6.836 -11.091 1.00 0.00 H new ATOM 367 N LEU A 28 8.122 6.852 -3.985 1.00 0.00 N ATOM 368 CA LEU A 28 7.303 6.392 -2.869 1.00 0.00 C ATOM 369 C LEU A 28 6.219 7.411 -2.533 1.00 0.00 C ATOM 370 O LEU A 28 5.050 7.061 -2.380 1.00 0.00 O ATOM 371 CB LEU A 28 8.177 6.136 -1.641 1.00 0.00 C ATOM 372 CG LEU A 28 7.463 6.172 -0.289 1.00 0.00 C ATOM 373 CD1 LEU A 28 6.575 4.949 -0.122 1.00 0.00 C ATOM 374 CD2 LEU A 28 8.472 6.259 0.846 1.00 0.00 C ATOM 0 H LEU A 28 8.979 7.331 -3.709 1.00 0.00 H new ATOM 0 HA LEU A 28 6.821 5.460 -3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 28 8.650 5.160 -1.754 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.976 6.878 -1.627 1.00 0.00 H new ATOM 0 HG LEU A 28 6.833 7.061 -0.257 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.075 4.992 0.846 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.828 4.930 -0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.184 4.047 -0.176 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.945 6.284 1.800 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.129 5.390 0.816 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.066 7.166 0.736 1.00 0.00 H new ATOM 386 N ALA A 29 6.617 8.675 -2.423 1.00 0.00 N ATOM 387 CA ALA A 29 5.679 9.746 -2.109 1.00 0.00 C ATOM 388 C ALA A 29 4.328 9.505 -2.775 1.00 0.00 C ATOM 389 O ALA A 29 3.279 9.702 -2.162 1.00 0.00 O ATOM 390 CB ALA A 29 6.249 11.089 -2.539 1.00 0.00 C ATOM 0 H ALA A 29 7.582 8.982 -2.547 1.00 0.00 H new ATOM 0 HA ALA A 29 5.526 9.757 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.538 11.880 -2.299 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.186 11.272 -2.013 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.431 11.080 -3.614 1.00 0.00 H new ATOM 396 N GLY A 30 4.361 9.078 -4.034 1.00 0.00 N ATOM 397 CA GLY A 30 3.133 8.819 -4.762 1.00 0.00 C ATOM 398 C GLY A 30 2.368 7.635 -4.204 1.00 0.00 C ATOM 399 O GLY A 30 1.137 7.647 -4.159 1.00 0.00 O ATOM 0 H GLY A 30 5.217 8.907 -4.562 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.500 9.706 -4.728 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.367 8.635 -5.810 1.00 0.00 H new ATOM 403 N HIS A 31 3.097 6.607 -3.780 1.00 0.00 N ATOM 404 CA HIS A 31 2.479 5.409 -3.224 1.00 0.00 C ATOM 405 C HIS A 31 1.555 5.763 -2.063 1.00 0.00 C ATOM 406 O HIS A 31 0.664 4.991 -1.707 1.00 0.00 O ATOM 407 CB HIS A 31 3.553 4.426 -2.756 1.00 0.00 C ATOM 408 CG HIS A 31 3.007 3.270 -1.976 1.00 0.00 C ATOM 409 ND1 HIS A 31 2.426 2.169 -2.568 1.00 0.00 N ATOM 410 CD2 HIS A 31 2.958 3.047 -0.641 1.00 0.00 C ATOM 411 CE1 HIS A 31 2.042 1.319 -1.633 1.00 0.00 C ATOM 412 NE2 HIS A 31 2.353 1.828 -0.455 1.00 0.00 N ATOM 0 H HIS A 31 4.116 6.580 -3.811 1.00 0.00 H new ATOM 0 HA HIS A 31 1.884 4.940 -4.008 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.090 4.046 -3.625 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.278 4.959 -2.141 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.326 3.705 0.133 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.556 0.369 -1.803 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.173 1.387 0.447 1.00 0.00 H new ATOM 420 N LEU A 32 1.774 6.934 -1.476 1.00 0.00 N ATOM 421 CA LEU A 32 0.961 7.391 -0.354 1.00 0.00 C ATOM 422 C LEU A 32 -0.210 8.239 -0.839 1.00 0.00 C ATOM 423 O LEU A 32 -1.214 8.386 -0.141 1.00 0.00 O ATOM 424 CB LEU A 32 1.816 8.196 0.627 1.00 0.00 C ATOM 425 CG LEU A 32 3.033 7.473 1.205 1.00 0.00 C ATOM 426 CD1 LEU A 32 2.776 5.977 1.289 1.00 0.00 C ATOM 427 CD2 LEU A 32 4.271 7.757 0.366 1.00 0.00 C ATOM 0 H LEU A 32 2.507 7.584 -1.758 1.00 0.00 H new ATOM 0 HA LEU A 32 0.564 6.513 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.160 9.099 0.122 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.182 8.516 1.454 1.00 0.00 H new ATOM 0 HG LEU A 32 3.208 7.848 2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.653 5.480 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.916 5.791 1.933 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.574 5.586 0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.127 7.234 0.792 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.106 7.411 -0.654 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.467 8.829 0.359 1.00 0.00 H new ATOM 439 N ARG A 33 -0.076 8.793 -2.039 1.00 0.00 N ATOM 440 CA ARG A 33 -1.123 9.625 -2.619 1.00 0.00 C ATOM 441 C ARG A 33 -2.415 8.831 -2.792 1.00 0.00 C ATOM 442 O ARG A 33 -3.512 9.386 -2.716 1.00 0.00 O ATOM 443 CB ARG A 33 -0.671 10.185 -3.969 1.00 0.00 C ATOM 444 CG ARG A 33 0.239 11.396 -3.851 1.00 0.00 C ATOM 445 CD ARG A 33 0.157 12.277 -5.088 1.00 0.00 C ATOM 446 NE ARG A 33 -1.093 13.031 -5.141 1.00 0.00 N ATOM 447 CZ ARG A 33 -1.278 14.191 -4.521 1.00 0.00 C ATOM 448 NH1 ARG A 33 -0.300 14.727 -3.804 1.00 0.00 N ATOM 449 NH2 ARG A 33 -2.444 14.817 -4.616 1.00 0.00 N ATOM 0 H ARG A 33 0.748 8.681 -2.629 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.314 10.453 -1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.151 9.403 -4.522 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.550 10.457 -4.553 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.038 11.976 -2.971 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.268 11.067 -3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.999 12.970 -5.096 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.245 11.658 -5.981 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.866 12.646 -5.684 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.597 14.248 -3.727 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.445 15.618 -3.329 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.199 14.407 -5.166 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.585 15.708 -4.139 1.00 0.00 H new ATOM 463 N LEU A 34 -2.277 7.531 -3.026 1.00 0.00 N ATOM 464 CA LEU A 34 -3.433 6.660 -3.211 1.00 0.00 C ATOM 465 C LEU A 34 -4.048 6.280 -1.868 1.00 0.00 C ATOM 466 O LEU A 34 -5.254 6.048 -1.769 1.00 0.00 O ATOM 467 CB LEU A 34 -3.028 5.398 -3.975 1.00 0.00 C ATOM 468 CG LEU A 34 -1.985 4.509 -3.297 1.00 0.00 C ATOM 469 CD1 LEU A 34 -2.640 3.618 -2.254 1.00 0.00 C ATOM 470 CD2 LEU A 34 -1.248 3.669 -4.331 1.00 0.00 C ATOM 0 H LEU A 34 -1.377 7.056 -3.092 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.179 7.204 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.923 4.802 -4.153 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -2.644 5.696 -4.951 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.261 5.150 -2.794 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.882 2.993 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.122 4.237 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.386 2.984 -2.734 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.509 3.042 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -1.961 3.037 -4.861 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -0.746 4.325 -5.042 1.00 0.00 H new ATOM 482 N HIS A 35 -3.213 6.219 -0.836 1.00 0.00 N ATOM 483 CA HIS A 35 -3.675 5.869 0.503 1.00 0.00 C ATOM 484 C HIS A 35 -4.739 6.852 0.983 1.00 0.00 C ATOM 485 O HIS A 35 -5.699 6.466 1.650 1.00 0.00 O ATOM 486 CB HIS A 35 -2.502 5.850 1.482 1.00 0.00 C ATOM 487 CG HIS A 35 -1.836 4.513 1.593 1.00 0.00 C ATOM 488 ND1 HIS A 35 -2.514 3.360 1.929 1.00 0.00 N ATOM 489 CD2 HIS A 35 -0.546 4.148 1.409 1.00 0.00 C ATOM 490 CE1 HIS A 35 -1.670 2.345 1.948 1.00 0.00 C ATOM 491 NE2 HIS A 35 -0.468 2.796 1.636 1.00 0.00 N ATOM 0 H HIS A 35 -2.213 6.407 -0.901 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.117 4.874 0.460 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.765 6.589 1.167 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -2.857 6.153 2.467 1.00 0.00 H new ATOM 0 HD2 HIS A 35 0.271 4.799 1.135 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.920 1.320 2.179 1.00 0.00 H new ATOM 0 HE2 HIS A 35 0.380 2.232 1.574 1.00 0.00 H new ATOM 499 N SER A 36 -4.560 8.124 0.642 1.00 0.00 N ATOM 500 CA SER A 36 -5.501 9.163 1.043 1.00 0.00 C ATOM 501 C SER A 36 -6.700 9.204 0.099 1.00 0.00 C ATOM 502 O SER A 36 -7.186 10.277 -0.258 1.00 0.00 O ATOM 503 CB SER A 36 -4.809 10.527 1.066 1.00 0.00 C ATOM 504 OG SER A 36 -5.393 11.379 2.036 1.00 0.00 O ATOM 0 H SER A 36 -3.772 8.460 0.089 1.00 0.00 H new ATOM 0 HA SER A 36 -5.858 8.928 2.046 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.749 10.397 1.283 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.878 10.990 0.082 1.00 0.00 H new ATOM 0 HG SER A 36 -4.932 12.244 2.032 1.00 0.00 H new