USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 159 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 28 CYS SG : rot 180:sc= 0.24 USER MOD Set 1.2: A 32 GLN : amide:sc= 0.0786 K(o=0.32,f=-1.3!) USER MOD Set 2.1: A 25 ASN : amide:sc= -0.41 K(o=-0.41,f=-4.4!) USER MOD Set 2.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 15 CYS SG : rot -150:sc= -2.67 USER MOD Set 3.2: A 18 CYS SG : rot 180:sc= 0.296 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -2.38 K(o=-4.7,f=-4.2) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -0.206 (180deg=-0.207) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.472 -10.239 -2.812 1.00 0.00 N ATOM 100 CA LYS A 11 -3.420 -9.144 -2.645 1.00 0.00 C ATOM 101 C LYS A 11 -3.808 -8.550 -3.995 1.00 0.00 C ATOM 102 O LYS A 11 -3.127 -8.740 -5.003 1.00 0.00 O ATOM 103 CB LYS A 11 -2.821 -8.056 -1.750 1.00 0.00 C ATOM 104 CG LYS A 11 -3.132 -8.243 -0.275 1.00 0.00 C ATOM 105 CD LYS A 11 -2.230 -7.387 0.598 1.00 0.00 C ATOM 106 CE LYS A 11 -2.649 -7.445 2.059 1.00 0.00 C ATOM 107 NZ LYS A 11 -1.560 -6.989 2.967 1.00 0.00 N ATOM 0 HA LYS A 11 -4.318 -9.542 -2.172 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.740 -8.040 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.197 -7.085 -2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.174 -7.985 -0.086 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.010 -9.292 -0.007 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.199 -7.727 0.500 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.260 -6.354 0.251 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.531 -6.823 2.209 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.932 -8.466 2.315 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.896 -7.011 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.738 -7.619 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.284 -6.018 2.717 1.00 0.00 H new ATOM 121 N PRO A 12 -4.927 -7.811 -4.018 1.00 0.00 N ATOM 122 CA PRO A 12 -5.429 -7.172 -5.238 1.00 0.00 C ATOM 123 C PRO A 12 -4.542 -6.019 -5.696 1.00 0.00 C ATOM 124 O PRO A 12 -4.669 -5.534 -6.820 1.00 0.00 O ATOM 125 CB PRO A 12 -6.808 -6.653 -4.825 1.00 0.00 C ATOM 126 CG PRO A 12 -6.717 -6.468 -3.349 1.00 0.00 C ATOM 127 CD PRO A 12 -5.788 -7.541 -2.854 1.00 0.00 C ATOM 0 HA PRO A 12 -5.453 -7.864 -6.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.045 -5.715 -5.328 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.593 -7.362 -5.087 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.335 -5.477 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.699 -6.556 -2.883 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.208 -7.205 -1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.333 -8.432 -2.542 1.00 0.00 H new ATOM 135 N PHE A 13 -3.643 -5.586 -4.819 1.00 0.00 N ATOM 136 CA PHE A 13 -2.734 -4.489 -5.133 1.00 0.00 C ATOM 137 C PHE A 13 -1.539 -4.484 -4.184 1.00 0.00 C ATOM 138 O PHE A 13 -1.687 -4.260 -2.983 1.00 0.00 O ATOM 139 CB PHE A 13 -3.470 -3.150 -5.053 1.00 0.00 C ATOM 140 CG PHE A 13 -4.626 -3.043 -6.006 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.859 -3.585 -5.684 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.478 -2.399 -7.224 1.00 0.00 C ATOM 143 CE1 PHE A 13 -6.924 -3.489 -6.560 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.540 -2.299 -8.104 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.764 -2.844 -7.771 1.00 0.00 C ATOM 0 H PHE A 13 -3.524 -5.978 -3.885 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.367 -4.633 -6.149 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.834 -3.005 -4.036 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.765 -2.344 -5.258 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.990 -4.088 -4.738 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.523 -1.970 -7.489 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.880 -3.918 -6.298 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.412 -1.795 -9.051 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.595 -2.766 -8.456 1.00 0.00 H new ATOM 155 N LYS A 14 -0.355 -4.732 -4.733 1.00 0.00 N ATOM 156 CA LYS A 14 0.867 -4.756 -3.938 1.00 0.00 C ATOM 157 C LYS A 14 1.980 -3.973 -4.628 1.00 0.00 C ATOM 158 O LYS A 14 1.894 -3.669 -5.818 1.00 0.00 O ATOM 159 CB LYS A 14 1.316 -6.199 -3.698 1.00 0.00 C ATOM 160 CG LYS A 14 1.430 -7.020 -4.971 1.00 0.00 C ATOM 161 CD LYS A 14 2.824 -6.932 -5.569 1.00 0.00 C ATOM 162 CE LYS A 14 3.090 -8.078 -6.532 1.00 0.00 C ATOM 163 NZ LYS A 14 4.540 -8.413 -6.608 1.00 0.00 N ATOM 0 H LYS A 14 -0.216 -4.919 -5.726 1.00 0.00 H new ATOM 0 HA LYS A 14 0.656 -4.284 -2.978 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.282 -6.191 -3.193 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.609 -6.684 -3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.191 -8.061 -4.756 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.698 -6.668 -5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.938 -5.982 -6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.565 -6.947 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.530 -8.957 -6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.726 -7.811 -7.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.680 -9.199 -7.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.072 -7.582 -6.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.881 -8.693 -5.666 1.00 0.00 H new ATOM 177 N CYS A 15 3.026 -3.652 -3.874 1.00 0.00 N ATOM 178 CA CYS A 15 4.157 -2.906 -4.413 1.00 0.00 C ATOM 179 C CYS A 15 4.920 -3.740 -5.438 1.00 0.00 C ATOM 180 O CYS A 15 4.933 -4.968 -5.367 1.00 0.00 O ATOM 181 CB CYS A 15 5.099 -2.481 -3.284 1.00 0.00 C ATOM 182 SG CYS A 15 6.469 -1.409 -3.823 1.00 0.00 S ATOM 0 H CYS A 15 3.114 -3.897 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 15 3.770 -2.016 -4.909 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.522 -1.959 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.513 -3.374 -2.815 1.00 0.00 H new ATOM 0 HG CYS A 15 7.499 -1.601 -3.053 1.00 0.00 H new ATOM 187 N GLU A 16 5.553 -3.063 -6.391 1.00 0.00 N ATOM 188 CA GLU A 16 6.316 -3.741 -7.431 1.00 0.00 C ATOM 189 C GLU A 16 7.784 -3.867 -7.034 1.00 0.00 C ATOM 190 O GLU A 16 8.486 -4.768 -7.492 1.00 0.00 O ATOM 191 CB GLU A 16 6.199 -2.986 -8.757 1.00 0.00 C ATOM 192 CG GLU A 16 7.294 -1.953 -8.968 1.00 0.00 C ATOM 193 CD GLU A 16 8.497 -2.521 -9.695 1.00 0.00 C ATOM 194 OE1 GLU A 16 8.688 -3.754 -9.656 1.00 0.00 O ATOM 195 OE2 GLU A 16 9.249 -1.730 -10.303 1.00 0.00 O ATOM 0 H GLU A 16 5.552 -2.046 -6.464 1.00 0.00 H new ATOM 0 HA GLU A 16 5.902 -4.742 -7.554 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.225 -3.703 -9.577 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.230 -2.489 -8.798 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.893 -1.114 -9.537 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.610 -1.561 -8.001 1.00 0.00 H new ATOM 202 N GLU A 17 8.240 -2.957 -6.179 1.00 0.00 N ATOM 203 CA GLU A 17 9.625 -2.966 -5.721 1.00 0.00 C ATOM 204 C GLU A 17 9.881 -4.145 -4.787 1.00 0.00 C ATOM 205 O GLU A 17 10.711 -5.009 -5.072 1.00 0.00 O ATOM 206 CB GLU A 17 9.958 -1.654 -5.008 1.00 0.00 C ATOM 207 CG GLU A 17 10.163 -0.482 -5.953 1.00 0.00 C ATOM 208 CD GLU A 17 11.470 -0.571 -6.717 1.00 0.00 C ATOM 209 OE1 GLU A 17 12.507 -0.143 -6.169 1.00 0.00 O ATOM 210 OE2 GLU A 17 11.456 -1.069 -7.862 1.00 0.00 O ATOM 0 H GLU A 17 7.672 -2.205 -5.790 1.00 0.00 H new ATOM 0 HA GLU A 17 10.269 -3.070 -6.594 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.153 -1.413 -4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.861 -1.793 -4.413 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.335 -0.441 -6.661 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.142 0.447 -5.384 1.00 0.00 H new ATOM 217 N CYS A 18 9.164 -4.174 -3.669 1.00 0.00 N ATOM 218 CA CYS A 18 9.313 -5.245 -2.691 1.00 0.00 C ATOM 219 C CYS A 18 8.141 -6.219 -2.769 1.00 0.00 C ATOM 220 O CYS A 18 8.333 -7.430 -2.874 1.00 0.00 O ATOM 221 CB CYS A 18 9.414 -4.664 -1.280 1.00 0.00 C ATOM 222 SG CYS A 18 8.096 -3.476 -0.868 1.00 0.00 S ATOM 0 H CYS A 18 8.473 -3.467 -3.417 1.00 0.00 H new ATOM 0 HA CYS A 18 10.230 -5.788 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.389 -5.482 -0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.380 -4.171 -1.170 1.00 0.00 H new ATOM 0 HG CYS A 18 8.267 -3.042 0.345 1.00 0.00 H new ATOM 227 N GLY A 19 6.926 -5.682 -2.717 1.00 0.00 N ATOM 228 CA GLY A 19 5.742 -6.517 -2.784 1.00 0.00 C ATOM 229 C GLY A 19 4.728 -6.172 -1.711 1.00 0.00 C ATOM 230 O GLY A 19 3.754 -6.897 -1.509 1.00 0.00 O ATOM 0 H GLY A 19 6.741 -4.683 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.280 -6.408 -3.765 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.032 -7.563 -2.683 1.00 0.00 H new ATOM 234 N LYS A 20 4.956 -5.060 -1.020 1.00 0.00 N ATOM 235 CA LYS A 20 4.055 -4.618 0.039 1.00 0.00 C ATOM 236 C LYS A 20 2.602 -4.890 -0.335 1.00 0.00 C ATOM 237 O LYS A 20 2.209 -4.736 -1.491 1.00 0.00 O ATOM 238 CB LYS A 20 4.252 -3.126 0.314 1.00 0.00 C ATOM 239 CG LYS A 20 3.768 -2.692 1.686 1.00 0.00 C ATOM 240 CD LYS A 20 4.875 -2.785 2.723 1.00 0.00 C ATOM 241 CE LYS A 20 4.895 -4.149 3.396 1.00 0.00 C ATOM 242 NZ LYS A 20 5.814 -4.176 4.567 1.00 0.00 N ATOM 0 H LYS A 20 5.757 -4.448 -1.174 1.00 0.00 H new ATOM 0 HA LYS A 20 4.291 -5.181 0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.310 -2.884 0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.723 -2.552 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.400 -1.667 1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.929 -3.317 1.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.838 -2.599 2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.736 -2.009 3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.887 -4.409 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.204 -4.905 2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.799 -5.122 4.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.781 -3.953 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.505 -3.472 5.267 1.00 0.00 H new ATOM 256 N GLY A 21 1.807 -5.293 0.651 1.00 0.00 N ATOM 257 CA GLY A 21 0.405 -5.578 0.405 1.00 0.00 C ATOM 258 C GLY A 21 -0.475 -4.357 0.585 1.00 0.00 C ATOM 259 O GLY A 21 -0.226 -3.526 1.459 1.00 0.00 O ATOM 0 H GLY A 21 2.109 -5.427 1.616 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.288 -5.960 -0.609 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.073 -6.364 1.083 1.00 0.00 H new ATOM 263 N PHE A 22 -1.507 -4.246 -0.245 1.00 0.00 N ATOM 264 CA PHE A 22 -2.425 -3.115 -0.176 1.00 0.00 C ATOM 265 C PHE A 22 -3.828 -3.527 -0.614 1.00 0.00 C ATOM 266 O PHE A 22 -4.067 -4.683 -0.963 1.00 0.00 O ATOM 267 CB PHE A 22 -1.922 -1.967 -1.052 1.00 0.00 C ATOM 268 CG PHE A 22 -0.512 -1.551 -0.743 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.218 -0.865 0.425 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.519 -1.844 -1.620 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.078 -0.481 0.713 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.817 -1.463 -1.338 1.00 0.00 C ATOM 273 CZ PHE A 22 2.097 -0.780 -0.171 1.00 0.00 C ATOM 0 H PHE A 22 -1.728 -4.925 -0.973 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.470 -2.778 0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.983 -2.265 -2.099 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.582 -1.108 -0.926 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.011 -0.628 1.118 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.306 -2.377 -2.535 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.294 0.052 1.627 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.612 -1.699 -2.030 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.111 -0.480 0.050 1.00 0.00 H new ATOM 283 N TYR A 23 -4.752 -2.573 -0.591 1.00 0.00 N ATOM 284 CA TYR A 23 -6.132 -2.835 -0.983 1.00 0.00 C ATOM 285 C TYR A 23 -6.615 -1.804 -1.998 1.00 0.00 C ATOM 286 O TYR A 23 -7.419 -2.111 -2.879 1.00 0.00 O ATOM 287 CB TYR A 23 -7.043 -2.825 0.245 1.00 0.00 C ATOM 288 CG TYR A 23 -6.687 -3.876 1.273 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.389 -5.178 0.889 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.648 -3.567 2.627 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.063 -6.141 1.824 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.323 -4.524 3.568 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.031 -5.809 3.162 1.00 0.00 C ATOM 294 OH TYR A 23 -5.707 -6.765 4.097 1.00 0.00 O ATOM 0 H TYR A 23 -4.570 -1.611 -0.305 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.171 -3.820 -1.448 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -6.997 -1.841 0.713 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.073 -2.978 -0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.413 -5.441 -0.158 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.876 -2.562 2.949 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.834 -7.148 1.509 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.298 -4.267 4.617 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.729 -6.367 4.992 1.00 0.00 H new ATOM 304 N THR A 24 -6.120 -0.577 -1.868 1.00 0.00 N ATOM 305 CA THR A 24 -6.500 0.501 -2.772 1.00 0.00 C ATOM 306 C THR A 24 -5.293 1.027 -3.539 1.00 0.00 C ATOM 307 O THR A 24 -4.273 1.376 -2.946 1.00 0.00 O ATOM 308 CB THR A 24 -7.158 1.666 -2.010 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.273 2.149 -0.993 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.472 1.228 -1.380 1.00 0.00 C ATOM 0 H THR A 24 -5.454 -0.305 -1.144 1.00 0.00 H new ATOM 0 HA THR A 24 -7.220 0.084 -3.476 1.00 0.00 H new ATOM 0 HB THR A 24 -7.364 2.466 -2.722 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.699 2.891 -0.514 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.918 2.068 -0.847 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.154 0.889 -2.160 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.286 0.412 -0.681 1.00 0.00 H new ATOM 318 N ASN A 25 -5.416 1.082 -4.861 1.00 0.00 N ATOM 319 CA ASN A 25 -4.333 1.567 -5.710 1.00 0.00 C ATOM 320 C ASN A 25 -3.623 2.752 -5.062 1.00 0.00 C ATOM 321 O ASN A 25 -2.394 2.811 -5.031 1.00 0.00 O ATOM 322 CB ASN A 25 -4.875 1.970 -7.083 1.00 0.00 C ATOM 323 CG ASN A 25 -6.211 2.682 -6.991 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.300 3.791 -6.463 1.00 0.00 O ATOM 325 ND2 ASN A 25 -7.257 2.046 -7.505 1.00 0.00 N ATOM 0 H ASN A 25 -6.254 0.797 -5.368 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.612 0.759 -5.835 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.154 2.619 -7.579 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.982 1.080 -7.704 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.182 2.475 -7.472 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.136 1.128 -7.933 1.00 0.00 H new ATOM 332 N SER A 26 -4.406 3.693 -4.546 1.00 0.00 N ATOM 333 CA SER A 26 -3.853 4.879 -3.902 1.00 0.00 C ATOM 334 C SER A 26 -2.756 4.498 -2.913 1.00 0.00 C ATOM 335 O SER A 26 -1.642 5.018 -2.975 1.00 0.00 O ATOM 336 CB SER A 26 -4.957 5.656 -3.182 1.00 0.00 C ATOM 337 OG SER A 26 -5.930 6.127 -4.098 1.00 0.00 O ATOM 0 H SER A 26 -5.425 3.658 -4.561 1.00 0.00 H new ATOM 0 HA SER A 26 -3.418 5.512 -4.675 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.432 5.015 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.522 6.498 -2.644 1.00 0.00 H new ATOM 0 HG SER A 26 -6.625 6.619 -3.613 1.00 0.00 H new ATOM 343 N GLN A 27 -3.080 3.586 -2.001 1.00 0.00 N ATOM 344 CA GLN A 27 -2.123 3.135 -0.998 1.00 0.00 C ATOM 345 C GLN A 27 -0.895 2.516 -1.657 1.00 0.00 C ATOM 346 O GLN A 27 0.240 2.862 -1.326 1.00 0.00 O ATOM 347 CB GLN A 27 -2.777 2.122 -0.058 1.00 0.00 C ATOM 348 CG GLN A 27 -3.511 2.761 1.110 1.00 0.00 C ATOM 349 CD GLN A 27 -4.066 1.738 2.081 1.00 0.00 C ATOM 350 OE1 GLN A 27 -3.318 0.959 2.674 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.383 1.734 2.250 1.00 0.00 N ATOM 0 H GLN A 27 -3.998 3.145 -1.937 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.804 4.003 -0.420 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.478 1.511 -0.627 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.011 1.450 0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.831 3.428 1.640 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.327 3.375 0.729 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.965 2.397 1.738 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.813 1.068 2.892 1.00 0.00 H new ATOM 360 N CYS A 28 -1.129 1.600 -2.590 1.00 0.00 N ATOM 361 CA CYS A 28 -0.041 0.931 -3.295 1.00 0.00 C ATOM 362 C CYS A 28 0.953 1.947 -3.849 1.00 0.00 C ATOM 363 O CYS A 28 2.166 1.780 -3.716 1.00 0.00 O ATOM 364 CB CYS A 28 -0.595 0.070 -4.432 1.00 0.00 C ATOM 365 SG CYS A 28 0.672 -0.610 -5.528 1.00 0.00 S ATOM 0 H CYS A 28 -2.062 1.303 -2.876 1.00 0.00 H new ATOM 0 HA CYS A 28 0.480 0.290 -2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.169 -0.752 -4.004 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.288 0.669 -5.023 1.00 0.00 H new ATOM 0 HG CYS A 28 0.106 -1.324 -6.455 1.00 0.00 H new ATOM 371 N TYR A 29 0.432 2.998 -4.471 1.00 0.00 N ATOM 372 CA TYR A 29 1.274 4.039 -5.049 1.00 0.00 C ATOM 373 C TYR A 29 2.029 4.797 -3.960 1.00 0.00 C ATOM 374 O TYR A 29 3.253 4.914 -4.004 1.00 0.00 O ATOM 375 CB TYR A 29 0.427 5.013 -5.869 1.00 0.00 C ATOM 376 CG TYR A 29 1.227 5.821 -6.866 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.325 6.570 -6.461 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.886 5.834 -8.213 1.00 0.00 C ATOM 379 CE1 TYR A 29 3.059 7.310 -7.367 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.615 6.571 -9.127 1.00 0.00 C ATOM 381 CZ TYR A 29 2.700 7.307 -8.699 1.00 0.00 C ATOM 382 OH TYR A 29 3.429 8.042 -9.606 1.00 0.00 O ATOM 0 H TYR A 29 -0.569 3.152 -4.588 1.00 0.00 H new ATOM 0 HA TYR A 29 2.001 3.560 -5.704 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.342 4.453 -6.401 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.087 5.694 -5.191 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.609 6.574 -5.419 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.037 5.259 -8.551 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.909 7.888 -7.035 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.337 6.571 -10.171 1.00 0.00 H new ATOM 0 HH TYR A 29 3.045 7.931 -10.501 1.00 0.00 H new ATOM 392 N SER A 30 1.287 5.309 -2.983 1.00 0.00 N ATOM 393 CA SER A 30 1.884 6.058 -1.883 1.00 0.00 C ATOM 394 C SER A 30 3.195 5.417 -1.438 1.00 0.00 C ATOM 395 O SER A 30 4.219 6.091 -1.315 1.00 0.00 O ATOM 396 CB SER A 30 0.913 6.133 -0.703 1.00 0.00 C ATOM 397 OG SER A 30 1.364 7.060 0.270 1.00 0.00 O ATOM 0 H SER A 30 0.272 5.219 -2.931 1.00 0.00 H new ATOM 0 HA SER A 30 2.095 7.068 -2.235 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.075 6.426 -1.059 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.809 5.147 -0.250 1.00 0.00 H new ATOM 0 HG SER A 30 0.726 7.091 1.013 1.00 0.00 H new ATOM 403 N HIS A 31 3.156 4.111 -1.196 1.00 0.00 N ATOM 404 CA HIS A 31 4.340 3.377 -0.764 1.00 0.00 C ATOM 405 C HIS A 31 5.326 3.211 -1.916 1.00 0.00 C ATOM 406 O HIS A 31 6.526 3.432 -1.754 1.00 0.00 O ATOM 407 CB HIS A 31 3.945 2.006 -0.215 1.00 0.00 C ATOM 408 CG HIS A 31 5.071 1.019 -0.199 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.737 0.656 0.952 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.647 0.318 -1.203 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.676 -0.226 0.655 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.642 -0.448 -0.646 1.00 0.00 N ATOM 0 H HIS A 31 2.317 3.539 -1.292 1.00 0.00 H new ATOM 0 HA HIS A 31 4.824 3.951 0.026 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.564 2.126 0.799 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.129 1.604 -0.816 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.375 0.354 -2.248 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.355 -0.687 1.357 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.255 -1.085 -1.155 1.00 0.00 H new ATOM 420 N GLN A 32 4.812 2.821 -3.078 1.00 0.00 N ATOM 421 CA GLN A 32 5.649 2.625 -4.256 1.00 0.00 C ATOM 422 C GLN A 32 6.567 3.822 -4.477 1.00 0.00 C ATOM 423 O GLN A 32 7.756 3.662 -4.752 1.00 0.00 O ATOM 424 CB GLN A 32 4.779 2.399 -5.493 1.00 0.00 C ATOM 425 CG GLN A 32 4.461 0.935 -5.755 1.00 0.00 C ATOM 426 CD GLN A 32 4.264 0.635 -7.228 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.900 1.244 -8.088 1.00 0.00 O ATOM 428 NE2 GLN A 32 3.378 -0.308 -7.527 1.00 0.00 N ATOM 0 H GLN A 32 3.821 2.635 -3.229 1.00 0.00 H new ATOM 0 HA GLN A 32 6.267 1.743 -4.089 1.00 0.00 H new ATOM 0 HB2 GLN A 32 3.846 2.949 -5.376 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.286 2.813 -6.364 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.270 0.316 -5.367 1.00 0.00 H new ATOM 0 HG3 GLN A 32 3.559 0.660 -5.208 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.873 -0.788 -6.782 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.203 -0.552 -8.502 1.00 0.00 H new