USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 201 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 13 SER OG : rot 180:sc= 0.289 USER MOD Set 1.2: A 17 HIS : no HE2:sc= -3.74 K(o=-3.5,f=-6.4!) USER MOD Set 2.1: A 5 CYS SG : rot 174:sc= -1.81! USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= 0 USER MOD Set 2.3: A 8 CYS SG : rot -61:sc= -0.286 USER MOD Set 2.4: A 21 HIS : no HE2:sc= -1.61 K(o=-3.7,f=-5) USER MOD Set 2.5: A 25 HIS : no HE2:sc= 0.0202 K(o=-3.7,f=-4.6) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN :FLIP amide:sc= -3.12! C(o=-4.1!,f=-3.1!) USER MOD Single : A 11 LYS NZ :NH3+ 163:sc= -0.0491 (180deg=-0.398) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0458 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 22 THR OG1 : rot -9:sc= 0.867 USER MOD Single : A 24 THR OG1 : rot -43:sc= 0.589 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -7.232 9.277 -2.395 1.00 0.00 N ATOM 26 CA PRO A 2 -7.226 7.829 -2.018 1.00 0.00 C ATOM 27 C PRO A 2 -6.785 6.841 -3.116 1.00 0.00 C ATOM 28 O PRO A 2 -7.123 6.973 -4.276 1.00 0.00 O ATOM 29 CB PRO A 2 -8.668 7.585 -1.526 1.00 0.00 C ATOM 30 CG PRO A 2 -9.481 8.700 -2.243 1.00 0.00 C ATOM 31 CD PRO A 2 -8.552 9.917 -2.127 1.00 0.00 C ATOM 0 HA PRO A 2 -6.464 7.632 -1.264 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.023 6.591 -1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.743 7.666 -0.442 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.689 8.446 -3.282 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.442 8.876 -1.760 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.792 10.693 -2.854 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.596 10.380 -1.141 1.00 0.00 H new ATOM 39 N PHE A 3 -6.026 5.880 -2.655 1.00 0.00 N ATOM 40 CA PHE A 3 -5.456 4.777 -3.498 1.00 0.00 C ATOM 41 C PHE A 3 -5.803 3.450 -2.816 1.00 0.00 C ATOM 42 O PHE A 3 -6.073 3.447 -1.633 1.00 0.00 O ATOM 43 CB PHE A 3 -3.928 4.905 -3.568 1.00 0.00 C ATOM 44 CG PHE A 3 -3.504 6.087 -4.445 1.00 0.00 C ATOM 45 CD1 PHE A 3 -3.362 7.336 -3.885 1.00 0.00 C ATOM 46 CD2 PHE A 3 -3.257 5.921 -5.796 1.00 0.00 C ATOM 47 CE1 PHE A 3 -2.982 8.411 -4.656 1.00 0.00 C ATOM 48 CE2 PHE A 3 -2.876 6.997 -6.572 1.00 0.00 C ATOM 49 CZ PHE A 3 -2.738 8.246 -6.000 1.00 0.00 C ATOM 0 H PHE A 3 -5.763 5.811 -1.672 1.00 0.00 H new ATOM 0 HA PHE A 3 -5.865 4.827 -4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -3.526 5.034 -2.563 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -3.502 3.984 -3.966 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -3.551 7.474 -2.831 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -3.363 4.945 -6.246 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -2.875 9.386 -4.205 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -2.686 6.862 -7.627 1.00 0.00 H new ATOM 0 HZ PHE A 3 -2.440 9.090 -6.605 1.00 0.00 H new ATOM 59 N GLN A 4 -5.787 2.372 -3.557 1.00 0.00 N ATOM 60 CA GLN A 4 -6.107 1.041 -2.951 1.00 0.00 C ATOM 61 C GLN A 4 -5.231 -0.056 -3.554 1.00 0.00 C ATOM 62 O GLN A 4 -4.736 0.056 -4.659 1.00 0.00 O ATOM 63 CB GLN A 4 -7.608 0.701 -3.188 1.00 0.00 C ATOM 64 CG GLN A 4 -7.950 -0.721 -2.647 1.00 0.00 C ATOM 65 CD GLN A 4 -9.459 -0.968 -2.697 1.00 0.00 C ATOM 66 OE1 GLN A 4 -10.081 -0.903 -3.738 1.00 0.00 O ATOM 67 NE2 GLN A 4 -10.085 -1.258 -1.591 1.00 0.00 N ATOM 0 H GLN A 4 -5.567 2.354 -4.553 1.00 0.00 H new ATOM 0 HA GLN A 4 -5.908 1.094 -1.881 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -8.235 1.443 -2.694 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -7.833 0.753 -4.253 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -7.433 -1.476 -3.240 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -7.593 -0.821 -1.622 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.569 -1.314 -0.713 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -11.091 -1.429 -1.604 1.00 0.00 H new ATOM 76 N CYS A 5 -5.086 -1.091 -2.772 1.00 0.00 N ATOM 77 CA CYS A 5 -4.292 -2.280 -3.150 1.00 0.00 C ATOM 78 C CYS A 5 -5.370 -3.306 -3.490 1.00 0.00 C ATOM 79 O CYS A 5 -6.025 -3.801 -2.593 1.00 0.00 O ATOM 80 CB CYS A 5 -3.472 -2.758 -1.971 1.00 0.00 C ATOM 81 SG CYS A 5 -2.691 -4.362 -2.243 1.00 0.00 S ATOM 0 H CYS A 5 -5.508 -1.156 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.590 -2.096 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.701 -2.020 -1.751 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.114 -2.819 -1.092 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.912 -4.641 -1.240 1.00 0.00 H new ATOM 86 N LYS A 6 -5.526 -3.604 -4.756 1.00 0.00 N ATOM 87 CA LYS A 6 -6.571 -4.595 -5.166 1.00 0.00 C ATOM 88 C LYS A 6 -6.003 -6.012 -5.109 1.00 0.00 C ATOM 89 O LYS A 6 -6.356 -6.889 -5.874 1.00 0.00 O ATOM 90 CB LYS A 6 -7.057 -4.201 -6.605 1.00 0.00 C ATOM 91 CG LYS A 6 -5.920 -4.074 -7.684 1.00 0.00 C ATOM 92 CD LYS A 6 -5.365 -5.429 -8.210 1.00 0.00 C ATOM 93 CE LYS A 6 -6.483 -6.243 -8.911 1.00 0.00 C ATOM 94 NZ LYS A 6 -5.938 -7.535 -9.415 1.00 0.00 N ATOM 0 H LYS A 6 -4.979 -3.207 -5.520 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.423 -4.579 -4.487 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.777 -4.946 -6.945 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.587 -3.250 -6.545 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.303 -3.502 -8.529 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.096 -3.501 -7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.548 -5.247 -8.908 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.953 -6.005 -7.382 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.298 -6.431 -8.213 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.898 -5.667 -9.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.696 -8.072 -9.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.175 -7.348 -10.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.563 -8.088 -8.618 1.00 0.00 H new ATOM 108 N THR A 7 -5.129 -6.167 -4.148 1.00 0.00 N ATOM 109 CA THR A 7 -4.448 -7.461 -3.902 1.00 0.00 C ATOM 110 C THR A 7 -4.958 -7.971 -2.553 1.00 0.00 C ATOM 111 O THR A 7 -5.226 -9.148 -2.417 1.00 0.00 O ATOM 112 CB THR A 7 -2.920 -7.237 -3.862 1.00 0.00 C ATOM 113 OG1 THR A 7 -2.638 -6.568 -5.086 1.00 0.00 O ATOM 114 CG2 THR A 7 -2.176 -8.581 -3.985 1.00 0.00 C ATOM 0 H THR A 7 -4.855 -5.422 -3.507 1.00 0.00 H new ATOM 0 HA THR A 7 -4.656 -8.186 -4.688 1.00 0.00 H new ATOM 0 HB THR A 7 -2.628 -6.719 -2.948 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.677 -6.383 -5.144 1.00 0.00 H new ATOM 0 HG21 THR A 7 -1.101 -8.406 -3.955 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.461 -9.231 -3.158 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.440 -9.058 -4.929 1.00 0.00 H new ATOM 122 N CYS A 8 -5.077 -7.074 -1.599 1.00 0.00 N ATOM 123 CA CYS A 8 -5.574 -7.483 -0.240 1.00 0.00 C ATOM 124 C CYS A 8 -6.834 -6.688 0.108 1.00 0.00 C ATOM 125 O CYS A 8 -7.668 -7.176 0.843 1.00 0.00 O ATOM 126 CB CYS A 8 -4.485 -7.220 0.807 1.00 0.00 C ATOM 127 SG CYS A 8 -4.000 -5.503 1.091 1.00 0.00 S ATOM 0 H CYS A 8 -4.854 -6.084 -1.700 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.814 -8.546 -0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.823 -7.636 1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.595 -7.777 0.514 1.00 0.00 H new ATOM 0 HG CYS A 8 -3.525 -4.999 -0.009 1.00 0.00 H new ATOM 132 N GLN A 9 -6.893 -5.495 -0.437 1.00 0.00 N ATOM 133 CA GLN A 9 -8.002 -4.493 -0.282 1.00 0.00 C ATOM 134 C GLN A 9 -7.743 -3.575 0.916 1.00 0.00 C ATOM 135 O GLN A 9 -8.503 -3.501 1.864 1.00 0.00 O ATOM 136 CB GLN A 9 -9.414 -5.195 -0.121 1.00 0.00 C ATOM 137 CG GLN A 9 -9.864 -5.834 -1.472 1.00 0.00 C ATOM 138 CD GLN A 9 -8.940 -6.969 -1.944 1.00 0.00 C ATOM 139 OE1 GLN A 9 -8.068 -6.725 -2.884 1.00 0.00 O flip ATOM 140 NE2 GLN A 9 -8.998 -8.083 -1.463 1.00 0.00 N flip ATOM 0 H GLN A 9 -6.145 -5.148 -1.038 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.021 -3.897 -1.194 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -9.359 -5.963 0.651 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -10.154 -4.465 0.207 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -10.877 -6.221 -1.364 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -9.899 -5.060 -2.239 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -9.675 -8.286 -0.728 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -8.370 -8.815 -1.794 1.00 0.00 H new ATOM 149 N ARG A 10 -6.631 -2.895 0.802 1.00 0.00 N ATOM 150 CA ARG A 10 -6.176 -1.928 1.851 1.00 0.00 C ATOM 151 C ARG A 10 -6.068 -0.591 1.122 1.00 0.00 C ATOM 152 O ARG A 10 -5.816 -0.596 -0.064 1.00 0.00 O ATOM 153 CB ARG A 10 -4.808 -2.379 2.390 1.00 0.00 C ATOM 154 CG ARG A 10 -4.457 -1.536 3.633 1.00 0.00 C ATOM 155 CD ARG A 10 -3.217 -2.131 4.319 1.00 0.00 C ATOM 156 NE ARG A 10 -3.066 -1.454 5.641 1.00 0.00 N ATOM 157 CZ ARG A 10 -1.963 -0.829 5.943 1.00 0.00 C ATOM 158 NH1 ARG A 10 -1.712 0.321 5.382 1.00 0.00 N ATOM 159 NH2 ARG A 10 -1.147 -1.379 6.801 1.00 0.00 N ATOM 0 H ARG A 10 -6.001 -2.971 0.003 1.00 0.00 H new ATOM 0 HA ARG A 10 -6.852 -1.863 2.703 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -4.835 -3.438 2.648 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.042 -2.257 1.624 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.265 -0.503 3.343 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -5.298 -1.522 4.326 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.331 -3.207 4.450 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.329 -1.977 3.706 1.00 0.00 H new ATOM 0 HE ARG A 10 -3.832 -1.481 6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.375 0.719 4.717 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.853 0.822 5.608 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -1.379 -2.280 7.220 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.278 -0.908 7.052 1.00 0.00 H new ATOM 173 N LYS A 11 -6.247 0.501 1.821 1.00 0.00 N ATOM 174 CA LYS A 11 -6.152 1.836 1.148 1.00 0.00 C ATOM 175 C LYS A 11 -5.003 2.702 1.666 1.00 0.00 C ATOM 176 O LYS A 11 -4.463 2.484 2.733 1.00 0.00 O ATOM 177 CB LYS A 11 -7.516 2.583 1.321 1.00 0.00 C ATOM 178 CG LYS A 11 -8.237 2.287 2.666 1.00 0.00 C ATOM 179 CD LYS A 11 -7.414 2.732 3.897 1.00 0.00 C ATOM 180 CE LYS A 11 -8.235 2.463 5.175 1.00 0.00 C ATOM 181 NZ LYS A 11 -8.505 1.003 5.321 1.00 0.00 N ATOM 0 H LYS A 11 -6.453 0.529 2.820 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.937 1.657 0.095 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.342 3.656 1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.176 2.306 0.499 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.201 2.796 2.676 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.440 1.218 2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.470 2.189 3.935 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.169 3.792 3.823 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.693 2.828 6.047 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.176 3.011 5.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.794 0.800 6.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.266 0.724 4.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.643 0.466 5.096 1.00 0.00 H new ATOM 195 N PHE A 12 -4.676 3.667 0.843 1.00 0.00 N ATOM 196 CA PHE A 12 -3.579 4.636 1.127 1.00 0.00 C ATOM 197 C PHE A 12 -4.027 6.038 0.721 1.00 0.00 C ATOM 198 O PHE A 12 -5.102 6.209 0.179 1.00 0.00 O ATOM 199 CB PHE A 12 -2.342 4.153 0.329 1.00 0.00 C ATOM 200 CG PHE A 12 -2.063 2.723 0.814 1.00 0.00 C ATOM 201 CD1 PHE A 12 -1.329 2.524 1.966 1.00 0.00 C ATOM 202 CD2 PHE A 12 -2.574 1.624 0.134 1.00 0.00 C ATOM 203 CE1 PHE A 12 -1.111 1.252 2.437 1.00 0.00 C ATOM 204 CE2 PHE A 12 -2.354 0.348 0.610 1.00 0.00 C ATOM 205 CZ PHE A 12 -1.624 0.167 1.761 1.00 0.00 C ATOM 0 H PHE A 12 -5.145 3.826 -0.049 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.327 4.683 2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.537 4.171 -0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.484 4.801 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.924 3.372 2.499 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.146 1.769 -0.771 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.536 1.102 3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.753 -0.505 0.081 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.452 -0.831 2.137 1.00 0.00 H new ATOM 215 N SER A 13 -3.177 6.992 0.986 1.00 0.00 N ATOM 216 CA SER A 13 -3.467 8.421 0.654 1.00 0.00 C ATOM 217 C SER A 13 -2.704 8.847 -0.606 1.00 0.00 C ATOM 218 O SER A 13 -3.188 9.665 -1.364 1.00 0.00 O ATOM 219 CB SER A 13 -3.053 9.288 1.851 1.00 0.00 C ATOM 220 OG SER A 13 -1.684 8.983 2.076 1.00 0.00 O ATOM 0 H SER A 13 -2.271 6.839 1.429 1.00 0.00 H new ATOM 0 HA SER A 13 -4.531 8.546 0.455 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.190 10.348 1.636 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.657 9.060 2.730 1.00 0.00 H new ATOM 0 HG SER A 13 -1.352 9.509 2.834 1.00 0.00 H new ATOM 226 N ARG A 14 -1.537 8.275 -0.778 1.00 0.00 N ATOM 227 CA ARG A 14 -0.686 8.604 -1.968 1.00 0.00 C ATOM 228 C ARG A 14 -0.501 7.357 -2.845 1.00 0.00 C ATOM 229 O ARG A 14 -0.939 6.274 -2.503 1.00 0.00 O ATOM 230 CB ARG A 14 0.710 9.062 -1.537 1.00 0.00 C ATOM 231 CG ARG A 14 0.690 10.149 -0.452 1.00 0.00 C ATOM 232 CD ARG A 14 2.158 10.512 -0.146 1.00 0.00 C ATOM 233 NE ARG A 14 2.668 11.359 -1.261 1.00 0.00 N ATOM 234 CZ ARG A 14 2.967 12.606 -1.036 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.996 13.465 -0.880 1.00 0.00 N ATOM 236 NH2 ARG A 14 4.220 12.958 -0.975 1.00 0.00 N ATOM 0 H ARG A 14 -1.133 7.589 -0.141 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.191 9.400 -2.516 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.268 8.202 -1.168 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.245 9.439 -2.408 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.140 11.025 -0.795 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.187 9.788 0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 14 2.228 11.047 0.801 1.00 0.00 H new ATOM 0 HD3 ARG A 14 2.761 9.609 -0.048 1.00 0.00 H new ATOM 0 HE ARG A 14 2.782 10.964 -2.195 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.026 13.154 -0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.207 14.447 -0.703 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.953 12.260 -1.103 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.468 13.932 -0.799 1.00 0.00 H new ATOM 250 N SER A 15 0.166 7.556 -3.953 1.00 0.00 N ATOM 251 CA SER A 15 0.426 6.438 -4.910 1.00 0.00 C ATOM 252 C SER A 15 1.757 5.799 -4.505 1.00 0.00 C ATOM 253 O SER A 15 1.915 4.597 -4.588 1.00 0.00 O ATOM 254 CB SER A 15 0.500 7.008 -6.339 1.00 0.00 C ATOM 255 OG SER A 15 1.579 7.934 -6.335 1.00 0.00 O ATOM 0 H SER A 15 0.547 8.458 -4.239 1.00 0.00 H new ATOM 0 HA SER A 15 -0.367 5.691 -4.886 1.00 0.00 H new ATOM 0 HB2 SER A 15 0.669 6.215 -7.067 1.00 0.00 H new ATOM 0 HB3 SER A 15 -0.434 7.498 -6.613 1.00 0.00 H new ATOM 0 HG SER A 15 1.674 8.329 -7.227 1.00 0.00 H new ATOM 261 N ASP A 16 2.684 6.619 -4.065 1.00 0.00 N ATOM 262 CA ASP A 16 4.012 6.092 -3.641 1.00 0.00 C ATOM 263 C ASP A 16 3.704 5.252 -2.406 1.00 0.00 C ATOM 264 O ASP A 16 4.262 4.189 -2.234 1.00 0.00 O ATOM 265 CB ASP A 16 4.979 7.265 -3.297 1.00 0.00 C ATOM 266 CG ASP A 16 4.339 8.251 -2.305 1.00 0.00 C ATOM 267 OD1 ASP A 16 3.515 9.018 -2.769 1.00 0.00 O ATOM 268 OD2 ASP A 16 4.708 8.182 -1.145 1.00 0.00 O ATOM 0 H ASP A 16 2.574 7.630 -3.983 1.00 0.00 H new ATOM 0 HA ASP A 16 4.506 5.512 -4.420 1.00 0.00 H new ATOM 0 HB2 ASP A 16 5.900 6.866 -2.872 1.00 0.00 H new ATOM 0 HB3 ASP A 16 5.252 7.793 -4.211 1.00 0.00 H new ATOM 273 N HIS A 17 2.813 5.762 -1.583 1.00 0.00 N ATOM 274 CA HIS A 17 2.418 5.024 -0.346 1.00 0.00 C ATOM 275 C HIS A 17 1.949 3.620 -0.778 1.00 0.00 C ATOM 276 O HIS A 17 2.500 2.627 -0.348 1.00 0.00 O ATOM 277 CB HIS A 17 1.273 5.801 0.376 1.00 0.00 C ATOM 278 CG HIS A 17 1.821 7.017 1.150 1.00 0.00 C ATOM 279 ND1 HIS A 17 1.099 7.885 1.782 1.00 0.00 N ATOM 280 CD2 HIS A 17 3.119 7.461 1.366 1.00 0.00 C ATOM 281 CE1 HIS A 17 1.858 8.774 2.336 1.00 0.00 C ATOM 282 NE2 HIS A 17 3.124 8.550 2.105 1.00 0.00 N ATOM 0 H HIS A 17 2.345 6.658 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 17 3.252 4.936 0.350 1.00 0.00 H new ATOM 0 HB2 HIS A 17 0.539 6.135 -0.357 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.755 5.133 1.064 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.081 7.870 1.836 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.004 6.978 0.980 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.489 9.604 2.921 1.00 0.00 H new ATOM 290 N LEU A 18 0.940 3.578 -1.617 1.00 0.00 N ATOM 291 CA LEU A 18 0.395 2.275 -2.127 1.00 0.00 C ATOM 292 C LEU A 18 1.575 1.362 -2.546 1.00 0.00 C ATOM 293 O LEU A 18 1.663 0.231 -2.117 1.00 0.00 O ATOM 294 CB LEU A 18 -0.528 2.595 -3.318 1.00 0.00 C ATOM 295 CG LEU A 18 -1.093 1.306 -3.965 1.00 0.00 C ATOM 296 CD1 LEU A 18 -2.055 0.584 -3.017 1.00 0.00 C ATOM 297 CD2 LEU A 18 -1.821 1.690 -5.273 1.00 0.00 C ATOM 0 H LEU A 18 0.463 4.405 -1.976 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.175 1.747 -1.363 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.352 3.225 -2.982 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.025 3.165 -4.065 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.270 0.624 -4.178 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.434 -0.316 -3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.528 0.311 -2.103 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.888 1.243 -2.773 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.225 0.793 -5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.635 2.379 -5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.117 2.169 -5.954 1.00 0.00 H new ATOM 309 N LYS A 19 2.449 1.874 -3.382 1.00 0.00 N ATOM 310 CA LYS A 19 3.634 1.073 -3.843 1.00 0.00 C ATOM 311 C LYS A 19 4.389 0.515 -2.614 1.00 0.00 C ATOM 312 O LYS A 19 4.598 -0.676 -2.513 1.00 0.00 O ATOM 313 CB LYS A 19 4.541 2.008 -4.696 1.00 0.00 C ATOM 314 CG LYS A 19 4.724 1.400 -6.108 1.00 0.00 C ATOM 315 CD LYS A 19 5.516 2.386 -6.994 1.00 0.00 C ATOM 316 CE LYS A 19 5.682 1.795 -8.408 1.00 0.00 C ATOM 317 NZ LYS A 19 6.456 2.735 -9.269 1.00 0.00 N ATOM 0 H LYS A 19 2.393 2.817 -3.768 1.00 0.00 H new ATOM 0 HA LYS A 19 3.324 0.224 -4.452 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.093 2.999 -4.770 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.510 2.132 -4.213 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.253 0.449 -6.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.752 1.193 -6.555 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.994 3.342 -7.048 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.494 2.581 -6.554 1.00 0.00 H new ATOM 0 HE2 LYS A 19 6.195 0.835 -8.351 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.703 1.607 -8.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.562 2.327 -10.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.950 3.641 -9.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.396 2.893 -8.853 1.00 0.00 H new ATOM 331 N THR A 20 4.787 1.378 -1.712 1.00 0.00 N ATOM 332 CA THR A 20 5.519 0.931 -0.475 1.00 0.00 C ATOM 333 C THR A 20 4.852 -0.321 0.097 1.00 0.00 C ATOM 334 O THR A 20 5.502 -1.291 0.436 1.00 0.00 O ATOM 335 CB THR A 20 5.501 2.074 0.561 1.00 0.00 C ATOM 336 OG1 THR A 20 6.060 3.184 -0.135 1.00 0.00 O ATOM 337 CG2 THR A 20 6.499 1.786 1.704 1.00 0.00 C ATOM 0 H THR A 20 4.637 2.385 -1.776 1.00 0.00 H new ATOM 0 HA THR A 20 6.552 0.688 -0.723 1.00 0.00 H new ATOM 0 HB THR A 20 4.498 2.215 0.962 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.084 3.964 0.458 1.00 0.00 H new ATOM 0 HG21 THR A 20 6.472 2.603 2.425 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.225 0.855 2.200 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.505 1.696 1.295 1.00 0.00 H new ATOM 345 N HIS A 21 3.552 -0.227 0.171 1.00 0.00 N ATOM 346 CA HIS A 21 2.728 -1.351 0.697 1.00 0.00 C ATOM 347 C HIS A 21 2.769 -2.644 -0.168 1.00 0.00 C ATOM 348 O HIS A 21 3.128 -3.693 0.331 1.00 0.00 O ATOM 349 CB HIS A 21 1.266 -0.856 0.823 1.00 0.00 C ATOM 350 CG HIS A 21 0.359 -2.070 1.008 1.00 0.00 C ATOM 351 ND1 HIS A 21 0.197 -2.701 2.125 1.00 0.00 N ATOM 352 CD2 HIS A 21 -0.428 -2.754 0.093 1.00 0.00 C ATOM 353 CE1 HIS A 21 -0.612 -3.694 1.946 1.00 0.00 C ATOM 354 NE2 HIS A 21 -1.014 -3.755 0.705 1.00 0.00 N ATOM 0 H HIS A 21 3.019 0.594 -0.115 1.00 0.00 H new ATOM 0 HA HIS A 21 3.152 -1.634 1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.168 -0.177 1.670 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.976 -0.299 -0.068 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.639 -2.454 3.010 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.540 -2.503 -0.952 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.915 -4.382 2.721 1.00 0.00 H new ATOM 362 N THR A 22 2.417 -2.544 -1.429 1.00 0.00 N ATOM 363 CA THR A 22 2.397 -3.709 -2.357 1.00 0.00 C ATOM 364 C THR A 22 3.622 -4.606 -2.228 1.00 0.00 C ATOM 365 O THR A 22 3.545 -5.807 -2.396 1.00 0.00 O ATOM 366 CB THR A 22 2.265 -3.184 -3.788 1.00 0.00 C ATOM 367 OG1 THR A 22 3.316 -2.268 -4.039 1.00 0.00 O ATOM 368 CG2 THR A 22 0.950 -2.414 -4.004 1.00 0.00 C ATOM 0 H THR A 22 2.133 -1.666 -1.864 1.00 0.00 H new ATOM 0 HA THR A 22 1.545 -4.335 -2.092 1.00 0.00 H new ATOM 0 HB THR A 22 2.293 -4.048 -4.452 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.786 -2.072 -3.202 1.00 0.00 H new ATOM 0 HG21 THR A 22 0.900 -2.060 -5.034 1.00 0.00 H new ATOM 0 HG22 THR A 22 0.105 -3.074 -3.806 1.00 0.00 H new ATOM 0 HG23 THR A 22 0.912 -1.562 -3.326 1.00 0.00 H new ATOM 376 N ARG A 23 4.730 -3.972 -1.951 1.00 0.00 N ATOM 377 CA ARG A 23 6.015 -4.710 -1.782 1.00 0.00 C ATOM 378 C ARG A 23 5.921 -6.028 -0.955 1.00 0.00 C ATOM 379 O ARG A 23 6.756 -6.894 -1.126 1.00 0.00 O ATOM 380 CB ARG A 23 7.052 -3.777 -1.108 1.00 0.00 C ATOM 381 CG ARG A 23 7.422 -2.610 -2.059 1.00 0.00 C ATOM 382 CD ARG A 23 8.431 -1.675 -1.360 1.00 0.00 C ATOM 383 NE ARG A 23 8.808 -0.580 -2.309 1.00 0.00 N ATOM 384 CZ ARG A 23 8.474 0.655 -2.042 1.00 0.00 C ATOM 385 NH1 ARG A 23 9.031 1.276 -1.037 1.00 0.00 N ATOM 386 NH2 ARG A 23 7.578 1.240 -2.787 1.00 0.00 N ATOM 0 H ARG A 23 4.800 -2.961 -1.833 1.00 0.00 H new ATOM 0 HA ARG A 23 6.313 -5.007 -2.788 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.645 -3.382 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.947 -4.343 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.851 -3.001 -2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 23 6.526 -2.054 -2.335 1.00 0.00 H new ATOM 0 HD2 ARG A 23 7.993 -1.256 -0.454 1.00 0.00 H new ATOM 0 HD3 ARG A 23 9.316 -2.234 -1.057 1.00 0.00 H new ATOM 0 HE ARG A 23 9.324 -0.797 -3.162 1.00 0.00 H new ATOM 0 HH11 ARG A 23 9.725 0.797 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG A 23 8.772 2.240 -0.826 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.151 0.734 -3.563 1.00 0.00 H new ATOM 0 HH22 ARG A 23 7.304 2.203 -2.594 1.00 0.00 H new ATOM 400 N THR A 24 4.922 -6.151 -0.103 1.00 0.00 N ATOM 401 CA THR A 24 4.766 -7.396 0.740 1.00 0.00 C ATOM 402 C THR A 24 3.810 -8.444 0.140 1.00 0.00 C ATOM 403 O THR A 24 3.300 -9.317 0.815 1.00 0.00 O ATOM 404 CB THR A 24 4.281 -6.935 2.131 1.00 0.00 C ATOM 405 OG1 THR A 24 4.385 -8.052 3.010 1.00 0.00 O ATOM 406 CG2 THR A 24 2.776 -6.560 2.159 1.00 0.00 C ATOM 0 H THR A 24 4.204 -5.442 0.047 1.00 0.00 H new ATOM 0 HA THR A 24 5.727 -7.907 0.793 1.00 0.00 H new ATOM 0 HB THR A 24 4.882 -6.068 2.406 1.00 0.00 H new ATOM 0 HG1 THR A 24 4.065 -8.858 2.554 1.00 0.00 H new ATOM 0 HG21 THR A 24 2.498 -6.245 3.165 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.591 -5.745 1.459 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.180 -7.426 1.873 1.00 0.00 H new ATOM 414 N HIS A 25 3.613 -8.291 -1.137 1.00 0.00 N ATOM 415 CA HIS A 25 2.737 -9.193 -1.949 1.00 0.00 C ATOM 416 C HIS A 25 3.652 -9.696 -3.072 1.00 0.00 C ATOM 417 O HIS A 25 3.657 -10.863 -3.413 1.00 0.00 O ATOM 418 CB HIS A 25 1.549 -8.442 -2.586 1.00 0.00 C ATOM 419 CG HIS A 25 0.530 -7.958 -1.546 1.00 0.00 C ATOM 420 ND1 HIS A 25 0.138 -8.610 -0.497 1.00 0.00 N ATOM 421 CD2 HIS A 25 -0.188 -6.779 -1.499 1.00 0.00 C ATOM 422 CE1 HIS A 25 -0.743 -7.912 0.152 1.00 0.00 C ATOM 423 NE2 HIS A 25 -0.972 -6.766 -0.440 1.00 0.00 N ATOM 0 H HIS A 25 4.043 -7.542 -1.680 1.00 0.00 H new ATOM 0 HA HIS A 25 2.311 -9.980 -1.326 1.00 0.00 H new ATOM 0 HB2 HIS A 25 1.924 -7.586 -3.147 1.00 0.00 H new ATOM 0 HB3 HIS A 25 1.050 -9.098 -3.300 1.00 0.00 H new ATOM 0 HD1 HIS A 25 0.472 -9.534 -0.222 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -0.117 -5.983 -2.225 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -1.225 -8.234 1.063 1.00 0.00 H new