USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 12 CYS SG : rot -158:sc= 2.13 USER MOD Set 1.2: A 15 CYS SG : rot 146:sc= 1.44 USER MOD Set 1.3: A 28 HIS : no HE2:sc= 0.775 K(o=4.8,f=-1.3) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.405 K(o=4.8,f=-1) USER MOD Set 2.1: A 17 TYR OH : rot 180:sc=-0.00438 USER MOD Set 2.2: A 19 SER OG : rot -134:sc= 0.625 USER MOD Set 2.3: A 24 ASN : amide:sc= 0.1 K(o=0.72,f=-0.3) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.761 K(o=0.76,f=-6.8!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N TYR A 10 -5.376 4.246 1.918 1.00 0.00 N ATOM 105 CA TYR A 10 -3.917 4.150 1.890 1.00 0.00 C ATOM 106 C TYR A 10 -3.449 3.402 0.633 1.00 0.00 C ATOM 107 O TYR A 10 -3.445 2.171 0.604 1.00 0.00 O ATOM 108 CB TYR A 10 -3.408 3.502 3.185 1.00 0.00 C ATOM 109 CG TYR A 10 -3.837 4.229 4.442 1.00 0.00 C ATOM 110 CD1 TYR A 10 -3.181 5.414 4.829 1.00 0.00 C ATOM 111 CD2 TYR A 10 -4.927 3.753 5.193 1.00 0.00 C ATOM 112 CE1 TYR A 10 -3.619 6.122 5.965 1.00 0.00 C ATOM 113 CE2 TYR A 10 -5.359 4.449 6.336 1.00 0.00 C ATOM 114 CZ TYR A 10 -4.704 5.637 6.728 1.00 0.00 C ATOM 115 OH TYR A 10 -5.118 6.326 7.827 1.00 0.00 O ATOM 0 HA TYR A 10 -3.488 5.151 1.837 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.767 2.474 3.231 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.319 3.459 3.155 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.342 5.779 4.255 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.434 2.849 4.890 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.124 7.038 6.253 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.191 4.075 6.914 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.875 5.860 8.239 1.00 0.00 H new ATOM 125 N LYS A 11 -3.067 4.143 -0.414 1.00 0.00 N ATOM 126 CA LYS A 11 -2.706 3.604 -1.740 1.00 0.00 C ATOM 127 C LYS A 11 -1.221 3.770 -2.075 1.00 0.00 C ATOM 128 O LYS A 11 -0.601 4.767 -1.700 1.00 0.00 O ATOM 129 CB LYS A 11 -3.596 4.209 -2.839 1.00 0.00 C ATOM 130 CG LYS A 11 -5.086 3.938 -2.580 1.00 0.00 C ATOM 131 CD LYS A 11 -5.944 4.175 -3.829 1.00 0.00 C ATOM 132 CE LYS A 11 -7.403 3.839 -3.503 1.00 0.00 C ATOM 133 NZ LYS A 11 -8.298 3.969 -4.680 1.00 0.00 N ATOM 0 H LYS A 11 -2.997 5.159 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.888 2.530 -1.697 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.426 5.284 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.313 3.792 -3.806 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.213 2.909 -2.244 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.436 4.582 -1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.860 5.213 -4.152 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.590 3.555 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.460 2.820 -3.119 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.755 4.499 -2.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.272 3.730 -4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.268 4.947 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.982 3.321 -5.430 1.00 0.00 H new ATOM 147 N CYS A 12 -0.671 2.805 -2.813 1.00 0.00 N ATOM 148 CA CYS A 12 0.709 2.834 -3.302 1.00 0.00 C ATOM 149 C CYS A 12 0.893 3.906 -4.408 1.00 0.00 C ATOM 150 O CYS A 12 0.042 4.021 -5.298 1.00 0.00 O ATOM 151 CB CYS A 12 1.087 1.422 -3.767 1.00 0.00 C ATOM 152 SG CYS A 12 2.811 1.371 -4.341 1.00 0.00 S ATOM 0 H CYS A 12 -1.180 1.967 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 12 1.387 3.127 -2.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.951 0.716 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.422 1.109 -4.572 1.00 0.00 H new ATOM 0 HG CYS A 12 2.975 0.352 -5.132 1.00 0.00 H new ATOM 157 N PRO A 13 1.993 4.686 -4.391 1.00 0.00 N ATOM 158 CA PRO A 13 2.344 5.612 -5.466 1.00 0.00 C ATOM 159 C PRO A 13 2.876 4.903 -6.727 1.00 0.00 C ATOM 160 O PRO A 13 2.984 5.543 -7.776 1.00 0.00 O ATOM 161 CB PRO A 13 3.393 6.547 -4.850 1.00 0.00 C ATOM 162 CG PRO A 13 4.082 5.686 -3.795 1.00 0.00 C ATOM 163 CD PRO A 13 2.969 4.758 -3.317 1.00 0.00 C ATOM 0 HA PRO A 13 1.466 6.151 -5.821 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.100 6.902 -5.600 1.00 0.00 H new ATOM 0 HB3 PRO A 13 2.930 7.428 -4.406 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.918 5.128 -4.215 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.480 6.290 -2.980 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.363 3.768 -3.086 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.512 5.140 -2.404 1.00 0.00 H new ATOM 171 N GLN A 14 3.206 3.606 -6.646 1.00 0.00 N ATOM 172 CA GLN A 14 3.787 2.819 -7.745 1.00 0.00 C ATOM 173 C GLN A 14 2.831 1.742 -8.298 1.00 0.00 C ATOM 174 O GLN A 14 2.885 1.440 -9.495 1.00 0.00 O ATOM 175 CB GLN A 14 5.107 2.162 -7.291 1.00 0.00 C ATOM 176 CG GLN A 14 6.099 3.063 -6.531 1.00 0.00 C ATOM 177 CD GLN A 14 6.658 4.246 -7.325 1.00 0.00 C ATOM 178 OE1 GLN A 14 6.472 4.405 -8.525 1.00 0.00 O ATOM 179 NE2 GLN A 14 7.399 5.121 -6.674 1.00 0.00 N ATOM 0 H GLN A 14 3.073 3.061 -5.794 1.00 0.00 H new ATOM 0 HA GLN A 14 3.976 3.520 -8.558 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.863 1.311 -6.655 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.612 1.767 -8.172 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.603 3.448 -5.640 1.00 0.00 H new ATOM 0 HG3 GLN A 14 6.933 2.449 -6.192 1.00 0.00 H new ATOM 0 HE21 GLN A 14 7.565 5.005 -5.674 1.00 0.00 H new ATOM 0 HE22 GLN A 14 7.806 5.914 -7.170 1.00 0.00 H new ATOM 188 N CYS A 15 1.957 1.184 -7.451 1.00 0.00 N ATOM 189 CA CYS A 15 1.079 0.044 -7.766 1.00 0.00 C ATOM 190 C CYS A 15 -0.423 0.398 -7.694 1.00 0.00 C ATOM 191 O CYS A 15 -0.822 1.465 -7.224 1.00 0.00 O ATOM 192 CB CYS A 15 1.360 -1.128 -6.798 1.00 0.00 C ATOM 193 SG CYS A 15 3.126 -1.447 -6.492 1.00 0.00 S ATOM 0 H CYS A 15 1.836 1.522 -6.496 1.00 0.00 H new ATOM 0 HA CYS A 15 1.304 -0.240 -8.794 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.871 -0.922 -5.846 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.905 -2.033 -7.201 1.00 0.00 H new ATOM 0 HG CYS A 15 3.289 -1.843 -5.265 1.00 0.00 H new ATOM 198 N SER A 16 -1.267 -0.569 -8.071 1.00 0.00 N ATOM 199 CA SER A 16 -2.724 -0.552 -7.835 1.00 0.00 C ATOM 200 C SER A 16 -3.095 -0.956 -6.389 1.00 0.00 C ATOM 201 O SER A 16 -4.277 -1.054 -6.052 1.00 0.00 O ATOM 202 CB SER A 16 -3.436 -1.473 -8.838 1.00 0.00 C ATOM 203 OG SER A 16 -3.085 -1.155 -10.180 1.00 0.00 O ATOM 0 H SER A 16 -0.953 -1.407 -8.561 1.00 0.00 H new ATOM 0 HA SER A 16 -3.058 0.475 -7.979 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.175 -2.511 -8.629 1.00 0.00 H new ATOM 0 HB3 SER A 16 -4.515 -1.384 -8.712 1.00 0.00 H new ATOM 0 HG SER A 16 -3.553 -1.760 -10.793 1.00 0.00 H new ATOM 209 N TYR A 17 -2.095 -1.214 -5.535 1.00 0.00 N ATOM 210 CA TYR A 17 -2.235 -1.626 -4.133 1.00 0.00 C ATOM 211 C TYR A 17 -2.971 -0.575 -3.286 1.00 0.00 C ATOM 212 O TYR A 17 -2.653 0.618 -3.348 1.00 0.00 O ATOM 213 CB TYR A 17 -0.839 -1.909 -3.556 1.00 0.00 C ATOM 214 CG TYR A 17 -0.808 -2.228 -2.071 1.00 0.00 C ATOM 215 CD1 TYR A 17 -0.741 -1.187 -1.121 1.00 0.00 C ATOM 216 CD2 TYR A 17 -0.855 -3.568 -1.640 1.00 0.00 C ATOM 217 CE1 TYR A 17 -0.737 -1.483 0.253 1.00 0.00 C ATOM 218 CE2 TYR A 17 -0.825 -3.869 -0.264 1.00 0.00 C ATOM 219 CZ TYR A 17 -0.766 -2.823 0.682 1.00 0.00 C ATOM 220 OH TYR A 17 -0.735 -3.097 2.011 1.00 0.00 O ATOM 0 H TYR A 17 -1.118 -1.137 -5.818 1.00 0.00 H new ATOM 0 HA TYR A 17 -2.843 -2.530 -4.100 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -0.400 -2.745 -4.101 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -0.205 -1.042 -3.739 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -0.693 -0.160 -1.451 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.914 -4.366 -2.365 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.712 -0.683 0.978 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -0.847 -4.897 0.066 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.762 -4.067 2.146 1.00 0.00 H new ATOM 230 N ALA A 18 -3.918 -1.032 -2.462 1.00 0.00 N ATOM 231 CA ALA A 18 -4.647 -0.214 -1.494 1.00 0.00 C ATOM 232 C ALA A 18 -4.912 -0.963 -0.171 1.00 0.00 C ATOM 233 O ALA A 18 -5.145 -2.175 -0.166 1.00 0.00 O ATOM 234 CB ALA A 18 -5.946 0.271 -2.148 1.00 0.00 C ATOM 0 H ALA A 18 -4.206 -2.011 -2.451 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.034 0.645 -1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.503 0.884 -1.439 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.709 0.863 -3.032 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.550 -0.589 -2.438 1.00 0.00 H new ATOM 240 N SER A 19 -4.921 -0.228 0.943 1.00 0.00 N ATOM 241 CA SER A 19 -5.137 -0.733 2.306 1.00 0.00 C ATOM 242 C SER A 19 -6.046 0.185 3.136 1.00 0.00 C ATOM 243 O SER A 19 -6.116 1.395 2.908 1.00 0.00 O ATOM 244 CB SER A 19 -3.783 -0.899 3.003 1.00 0.00 C ATOM 245 OG SER A 19 -3.969 -1.418 4.309 1.00 0.00 O ATOM 0 H SER A 19 -4.772 0.781 0.922 1.00 0.00 H new ATOM 0 HA SER A 19 -5.644 -1.695 2.227 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.147 -1.568 2.424 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.271 0.062 3.054 1.00 0.00 H new ATOM 0 HG SER A 19 -3.423 -0.909 4.944 1.00 0.00 H new ATOM 251 N ALA A 20 -6.725 -0.393 4.132 1.00 0.00 N ATOM 252 CA ALA A 20 -7.471 0.325 5.172 1.00 0.00 C ATOM 253 C ALA A 20 -6.592 0.732 6.381 1.00 0.00 C ATOM 254 O ALA A 20 -7.065 1.422 7.286 1.00 0.00 O ATOM 255 CB ALA A 20 -8.660 -0.550 5.586 1.00 0.00 C ATOM 0 H ALA A 20 -6.772 -1.406 4.241 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.828 1.272 4.766 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -9.234 -0.041 6.360 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -9.298 -0.731 4.721 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.294 -1.501 5.972 1.00 0.00 H new ATOM 261 N ILE A 21 -5.318 0.311 6.400 1.00 0.00 N ATOM 262 CA ILE A 21 -4.338 0.534 7.476 1.00 0.00 C ATOM 263 C ILE A 21 -3.030 1.092 6.887 1.00 0.00 C ATOM 264 O ILE A 21 -2.456 0.497 5.970 1.00 0.00 O ATOM 265 CB ILE A 21 -4.075 -0.781 8.259 1.00 0.00 C ATOM 266 CG1 ILE A 21 -5.382 -1.436 8.771 1.00 0.00 C ATOM 267 CG2 ILE A 21 -3.114 -0.520 9.438 1.00 0.00 C ATOM 268 CD1 ILE A 21 -5.173 -2.789 9.460 1.00 0.00 C ATOM 0 H ILE A 21 -4.922 -0.222 5.625 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.744 1.264 8.176 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.614 -1.481 7.562 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.868 -0.755 9.470 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.063 -1.569 7.930 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.939 -1.451 9.978 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -2.167 -0.137 9.058 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -3.557 0.213 10.113 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.135 -3.182 9.790 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.717 -3.488 8.759 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -4.519 -2.661 10.322 1.00 0.00 H new ATOM 280 N LYS A 22 -2.520 2.194 7.455 1.00 0.00 N ATOM 281 CA LYS A 22 -1.294 2.883 6.999 1.00 0.00 C ATOM 282 C LYS A 22 -0.026 2.036 7.149 1.00 0.00 C ATOM 283 O LYS A 22 0.837 2.055 6.274 1.00 0.00 O ATOM 284 CB LYS A 22 -1.165 4.213 7.764 1.00 0.00 C ATOM 285 CG LYS A 22 -0.123 5.152 7.136 1.00 0.00 C ATOM 286 CD LYS A 22 -0.079 6.498 7.871 1.00 0.00 C ATOM 287 CE LYS A 22 0.952 7.425 7.213 1.00 0.00 C ATOM 288 NZ LYS A 22 1.024 8.740 7.903 1.00 0.00 N ATOM 0 H LYS A 22 -2.954 2.644 8.261 1.00 0.00 H new ATOM 0 HA LYS A 22 -1.391 3.067 5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -2.134 4.712 7.785 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.889 4.009 8.798 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.861 4.683 7.170 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -0.362 5.315 6.085 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -1.064 6.964 7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.178 6.341 8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.933 6.950 7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.690 7.577 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.730 9.341 7.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.094 9.204 7.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 1.298 8.597 8.896 1.00 0.00 H new ATOM 302 N ALA A 23 0.081 1.252 8.222 1.00 0.00 N ATOM 303 CA ALA A 23 1.232 0.382 8.482 1.00 0.00 C ATOM 304 C ALA A 23 1.384 -0.756 7.452 1.00 0.00 C ATOM 305 O ALA A 23 2.502 -1.162 7.130 1.00 0.00 O ATOM 306 CB ALA A 23 1.098 -0.171 9.901 1.00 0.00 C ATOM 0 H ALA A 23 -0.637 1.201 8.945 1.00 0.00 H new ATOM 0 HA ALA A 23 2.141 0.976 8.385 1.00 0.00 H new ATOM 0 HB1 ALA A 23 1.944 -0.823 10.119 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.083 0.654 10.613 1.00 0.00 H new ATOM 0 HB3 ALA A 23 0.172 -0.739 9.984 1.00 0.00 H new ATOM 312 N ASN A 24 0.276 -1.235 6.880 1.00 0.00 N ATOM 313 CA ASN A 24 0.290 -2.223 5.798 1.00 0.00 C ATOM 314 C ASN A 24 0.922 -1.625 4.521 1.00 0.00 C ATOM 315 O ASN A 24 1.806 -2.232 3.909 1.00 0.00 O ATOM 316 CB ASN A 24 -1.168 -2.655 5.574 1.00 0.00 C ATOM 317 CG ASN A 24 -1.362 -3.996 4.889 1.00 0.00 C ATOM 318 OD1 ASN A 24 -0.482 -4.844 4.815 1.00 0.00 O ATOM 319 ND2 ASN A 24 -2.558 -4.239 4.398 1.00 0.00 N ATOM 0 H ASN A 24 -0.662 -0.946 7.157 1.00 0.00 H new ATOM 0 HA ASN A 24 0.899 -3.089 6.057 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.671 -2.686 6.541 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.667 -1.889 4.980 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -2.754 -5.136 3.954 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -3.289 -3.530 4.461 1.00 0.00 H new ATOM 326 N LEU A 25 0.553 -0.377 4.184 1.00 0.00 N ATOM 327 CA LEU A 25 1.166 0.392 3.097 1.00 0.00 C ATOM 328 C LEU A 25 2.642 0.710 3.390 1.00 0.00 C ATOM 329 O LEU A 25 3.470 0.616 2.491 1.00 0.00 O ATOM 330 CB LEU A 25 0.344 1.675 2.852 1.00 0.00 C ATOM 331 CG LEU A 25 0.949 2.590 1.767 1.00 0.00 C ATOM 332 CD1 LEU A 25 0.971 1.906 0.403 1.00 0.00 C ATOM 333 CD2 LEU A 25 0.155 3.886 1.643 1.00 0.00 C ATOM 0 H LEU A 25 -0.189 0.129 4.668 1.00 0.00 H new ATOM 0 HA LEU A 25 1.156 -0.211 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -0.669 1.399 2.561 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.267 2.232 3.786 1.00 0.00 H new ATOM 0 HG LEU A 25 1.971 2.808 2.076 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.404 2.581 -0.336 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.571 0.998 0.461 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.047 1.650 0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.601 4.514 0.872 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.876 3.657 1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.171 4.415 2.596 1.00 0.00 H new ATOM 345 N ASN A 26 2.994 1.035 4.637 1.00 0.00 N ATOM 346 CA ASN A 26 4.379 1.259 5.063 1.00 0.00 C ATOM 347 C ASN A 26 5.256 0.029 4.754 1.00 0.00 C ATOM 348 O ASN A 26 6.273 0.161 4.076 1.00 0.00 O ATOM 349 CB ASN A 26 4.356 1.665 6.550 1.00 0.00 C ATOM 350 CG ASN A 26 5.702 2.031 7.155 1.00 0.00 C ATOM 351 OD1 ASN A 26 6.727 1.404 6.929 1.00 0.00 O ATOM 352 ND2 ASN A 26 5.732 3.012 8.027 1.00 0.00 N ATOM 0 H ASN A 26 2.316 1.152 5.390 1.00 0.00 H new ATOM 0 HA ASN A 26 4.841 2.072 4.503 1.00 0.00 H new ATOM 0 HB2 ASN A 26 3.684 2.515 6.665 1.00 0.00 H new ATOM 0 HB3 ASN A 26 3.931 0.843 7.126 1.00 0.00 H new ATOM 0 HD21 ASN A 26 6.603 3.242 8.506 1.00 0.00 H new ATOM 0 HD22 ASN A 26 4.885 3.544 8.226 1.00 0.00 H new ATOM 359 N VAL A 27 4.821 -1.182 5.130 1.00 0.00 N ATOM 360 CA VAL A 27 5.519 -2.437 4.781 1.00 0.00 C ATOM 361 C VAL A 27 5.587 -2.656 3.266 1.00 0.00 C ATOM 362 O VAL A 27 6.635 -3.056 2.756 1.00 0.00 O ATOM 363 CB VAL A 27 4.865 -3.642 5.482 1.00 0.00 C ATOM 364 CG1 VAL A 27 5.434 -4.993 5.022 1.00 0.00 C ATOM 365 CG2 VAL A 27 5.079 -3.553 6.996 1.00 0.00 C ATOM 0 H VAL A 27 3.977 -1.324 5.684 1.00 0.00 H new ATOM 0 HA VAL A 27 6.545 -2.345 5.139 1.00 0.00 H new ATOM 0 HB VAL A 27 3.808 -3.598 5.218 1.00 0.00 H new ATOM 0 HG11 VAL A 27 4.930 -5.800 5.554 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.273 -5.109 3.950 1.00 0.00 H new ATOM 0 HG13 VAL A 27 6.502 -5.029 5.235 1.00 0.00 H new ATOM 0 HG21 VAL A 27 4.612 -4.411 7.480 1.00 0.00 H new ATOM 0 HG22 VAL A 27 6.147 -3.551 7.213 1.00 0.00 H new ATOM 0 HG23 VAL A 27 4.630 -2.634 7.374 1.00 0.00 H new ATOM 375 N HIS A 28 4.518 -2.350 2.526 1.00 0.00 N ATOM 376 CA HIS A 28 4.512 -2.452 1.064 1.00 0.00 C ATOM 377 C HIS A 28 5.529 -1.495 0.405 1.00 0.00 C ATOM 378 O HIS A 28 6.233 -1.876 -0.530 1.00 0.00 O ATOM 379 CB HIS A 28 3.082 -2.207 0.554 1.00 0.00 C ATOM 380 CG HIS A 28 2.965 -2.267 -0.947 1.00 0.00 C ATOM 381 ND1 HIS A 28 2.729 -3.388 -1.708 1.00 0.00 N ATOM 382 CD2 HIS A 28 3.121 -1.219 -1.811 1.00 0.00 C ATOM 383 CE1 HIS A 28 2.750 -3.033 -3.002 1.00 0.00 C ATOM 384 NE2 HIS A 28 3.019 -1.712 -3.129 1.00 0.00 N ATOM 0 H HIS A 28 3.635 -2.026 2.921 1.00 0.00 H new ATOM 0 HA HIS A 28 4.828 -3.456 0.781 1.00 0.00 H new ATOM 0 HB2 HIS A 28 2.415 -2.949 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.743 -1.230 0.899 1.00 0.00 H new ATOM 0 HD1 HIS A 28 2.566 -4.329 -1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 28 3.293 -0.190 -1.532 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.576 -3.707 -3.828 1.00 0.00 H new ATOM 392 N LEU A 29 5.657 -0.264 0.909 1.00 0.00 N ATOM 393 CA LEU A 29 6.602 0.744 0.404 1.00 0.00 C ATOM 394 C LEU A 29 8.054 0.429 0.700 1.00 0.00 C ATOM 395 O LEU A 29 8.906 0.840 -0.082 1.00 0.00 O ATOM 396 CB LEU A 29 6.333 2.103 1.040 1.00 0.00 C ATOM 397 CG LEU A 29 5.059 2.754 0.524 1.00 0.00 C ATOM 398 CD1 LEU A 29 4.663 3.773 1.584 1.00 0.00 C ATOM 399 CD2 LEU A 29 5.238 3.470 -0.816 1.00 0.00 C ATOM 0 H LEU A 29 5.097 0.069 1.694 1.00 0.00 H new ATOM 0 HA LEU A 29 6.444 0.746 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.263 1.985 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 29 7.178 2.764 0.845 1.00 0.00 H new ATOM 0 HG LEU A 29 4.306 1.985 0.351 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.749 4.282 1.276 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.493 3.264 2.533 1.00 0.00 H new ATOM 0 HD13 LEU A 29 5.463 4.504 1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 29 4.289 3.910 -1.123 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.986 4.256 -0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 29 5.566 2.754 -1.570 1.00 0.00 H new ATOM 411 N ARG A 30 8.358 -0.310 1.772 1.00 0.00 N ATOM 412 CA ARG A 30 9.750 -0.683 2.092 1.00 0.00 C ATOM 413 C ARG A 30 10.421 -1.452 0.941 1.00 0.00 C ATOM 414 O ARG A 30 11.645 -1.436 0.805 1.00 0.00 O ATOM 415 CB ARG A 30 9.814 -1.521 3.380 1.00 0.00 C ATOM 416 CG ARG A 30 9.502 -0.704 4.639 1.00 0.00 C ATOM 417 CD ARG A 30 9.248 -1.617 5.845 1.00 0.00 C ATOM 418 NE ARG A 30 8.512 -0.899 6.901 1.00 0.00 N ATOM 419 CZ ARG A 30 8.304 -1.291 8.142 1.00 0.00 C ATOM 420 NH1 ARG A 30 8.774 -2.410 8.616 1.00 0.00 N ATOM 421 NH2 ARG A 30 7.596 -0.539 8.931 1.00 0.00 N ATOM 0 H ARG A 30 7.666 -0.663 2.433 1.00 0.00 H new ATOM 0 HA ARG A 30 10.297 0.248 2.242 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.108 -2.348 3.305 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.808 -1.959 3.474 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.334 -0.034 4.856 1.00 0.00 H new ATOM 0 HG3 ARG A 30 8.627 -0.079 4.462 1.00 0.00 H new ATOM 0 HD2 ARG A 30 8.680 -2.492 5.531 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.198 -1.978 6.239 1.00 0.00 H new ATOM 0 HE ARG A 30 8.118 0.005 6.641 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.329 -3.024 8.019 1.00 0.00 H new ATOM 0 HH12 ARG A 30 8.587 -2.672 9.584 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.210 0.340 8.587 1.00 0.00 H new ATOM 0 HH22 ARG A 30 7.426 -0.828 9.894 1.00 0.00 H new ATOM 435 N LYS A 31 9.608 -2.088 0.085 1.00 0.00 N ATOM 436 CA LYS A 31 10.013 -2.800 -1.137 1.00 0.00 C ATOM 437 C LYS A 31 10.328 -1.835 -2.289 1.00 0.00 C ATOM 438 O LYS A 31 11.181 -2.145 -3.120 1.00 0.00 O ATOM 439 CB LYS A 31 8.909 -3.801 -1.534 1.00 0.00 C ATOM 440 CG LYS A 31 8.601 -4.825 -0.425 1.00 0.00 C ATOM 441 CD LYS A 31 7.392 -5.700 -0.788 1.00 0.00 C ATOM 442 CE LYS A 31 7.050 -6.714 0.316 1.00 0.00 C ATOM 443 NZ LYS A 31 8.070 -7.792 0.437 1.00 0.00 N ATOM 0 H LYS A 31 8.599 -2.122 0.233 1.00 0.00 H new ATOM 0 HA LYS A 31 10.935 -3.343 -0.929 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.999 -3.253 -1.778 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.214 -4.331 -2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 31 9.473 -5.458 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.405 -4.302 0.511 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.528 -5.062 -0.972 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.598 -6.233 -1.716 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.963 -6.193 1.269 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.078 -7.160 0.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.793 -8.449 1.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 8.137 -8.309 -0.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 8.994 -7.372 0.664 1.00 0.00 H new ATOM 457 N HIS A 32 9.696 -0.655 -2.318 1.00 0.00 N ATOM 458 CA HIS A 32 9.997 0.420 -3.271 1.00 0.00 C ATOM 459 C HIS A 32 11.160 1.322 -2.813 1.00 0.00 C ATOM 460 O HIS A 32 12.033 1.664 -3.614 1.00 0.00 O ATOM 461 CB HIS A 32 8.716 1.236 -3.497 1.00 0.00 C ATOM 462 CG HIS A 32 7.579 0.432 -4.078 1.00 0.00 C ATOM 463 ND1 HIS A 32 7.644 -0.385 -5.183 1.00 0.00 N ATOM 464 CD2 HIS A 32 6.296 0.372 -3.608 1.00 0.00 C ATOM 465 CE1 HIS A 32 6.438 -0.935 -5.376 1.00 0.00 C ATOM 466 NE2 HIS A 32 5.558 -0.491 -4.445 1.00 0.00 N ATOM 0 H HIS A 32 8.947 -0.417 -1.668 1.00 0.00 H new ATOM 0 HA HIS A 32 10.330 -0.030 -4.206 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.397 1.666 -2.547 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.939 2.068 -4.165 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.914 0.896 -2.744 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.200 -1.635 -6.163 1.00 0.00 H new ATOM 0 HE2 HIS A 32 4.570 -0.731 -4.366 1.00 0.00 H new