USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 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 24 THR OG1 : rot -80:sc= -0.656 USER MOD Set 1.2: A 26 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 27 GLN : amide:sc= -2.15 K(o=-2.8,f=-4.1!) USER MOD Set 2.1: A 15 CYS SG : rot 7:sc= -1.26 USER MOD Set 2.2: A 18 CYS SG : rot 180:sc= 0.105 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.03 K(o=-2.2,f=-3.9) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.186 (180deg=-0.904) USER MOD Single : A 14 LYS NZ :NH3+ 158:sc= -0.058 (180deg=-0.343) 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 25 ASN : amide:sc= -0.364 K(o=-0.36,f=-7.7!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 68:sc= 0.186 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -2.525 -10.400 -2.574 1.00 0.00 N ATOM 100 CA LYS A 11 -3.413 -9.253 -2.431 1.00 0.00 C ATOM 101 C LYS A 11 -3.820 -8.705 -3.795 1.00 0.00 C ATOM 102 O LYS A 11 -3.170 -8.957 -4.811 1.00 0.00 O ATOM 103 CB LYS A 11 -2.734 -8.155 -1.610 1.00 0.00 C ATOM 104 CG LYS A 11 -2.985 -8.268 -0.117 1.00 0.00 C ATOM 105 CD LYS A 11 -2.217 -7.211 0.660 1.00 0.00 C ATOM 106 CE LYS A 11 -2.551 -7.257 2.143 1.00 0.00 C ATOM 107 NZ LYS A 11 -2.293 -5.950 2.810 1.00 0.00 N ATOM 0 HA LYS A 11 -4.311 -9.584 -1.910 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.660 -8.188 -1.793 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.086 -7.184 -1.957 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.052 -8.164 0.082 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.691 -9.259 0.228 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.146 -7.363 0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.453 -6.223 0.263 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.599 -7.530 2.271 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.958 -8.034 2.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.815 -5.910 3.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.275 -5.851 2.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.609 -5.176 2.191 1.00 0.00 H new ATOM 121 N PRO A 12 -4.918 -7.936 -3.822 1.00 0.00 N ATOM 122 CA PRO A 12 -5.434 -7.336 -5.056 1.00 0.00 C ATOM 123 C PRO A 12 -4.527 -6.229 -5.585 1.00 0.00 C ATOM 124 O PRO A 12 -4.550 -5.909 -6.773 1.00 0.00 O ATOM 125 CB PRO A 12 -6.788 -6.761 -4.632 1.00 0.00 C ATOM 126 CG PRO A 12 -6.654 -6.517 -3.168 1.00 0.00 C ATOM 127 CD PRO A 12 -5.742 -7.594 -2.650 1.00 0.00 C ATOM 0 HA PRO A 12 -5.499 -8.062 -5.866 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.012 -5.839 -5.168 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.598 -7.458 -4.845 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.239 -5.528 -2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.625 -6.558 -2.675 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.132 -7.239 -1.820 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.303 -8.456 -2.288 1.00 0.00 H new ATOM 135 N PHE A 13 -3.730 -5.648 -4.694 1.00 0.00 N ATOM 136 CA PHE A 13 -2.816 -4.576 -5.072 1.00 0.00 C ATOM 137 C PHE A 13 -1.583 -4.571 -4.173 1.00 0.00 C ATOM 138 O PHE A 13 -1.681 -4.348 -2.966 1.00 0.00 O ATOM 139 CB PHE A 13 -3.524 -3.222 -4.993 1.00 0.00 C ATOM 140 CG PHE A 13 -4.702 -3.106 -5.918 1.00 0.00 C ATOM 141 CD1 PHE A 13 -5.927 -3.653 -5.572 1.00 0.00 C ATOM 142 CD2 PHE A 13 -4.584 -2.450 -7.132 1.00 0.00 C ATOM 143 CE1 PHE A 13 -7.012 -3.549 -6.421 1.00 0.00 C ATOM 144 CE2 PHE A 13 -5.666 -2.342 -7.986 1.00 0.00 C ATOM 145 CZ PHE A 13 -6.882 -2.892 -7.629 1.00 0.00 C ATOM 0 H PHE A 13 -3.699 -5.901 -3.706 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.495 -4.751 -6.099 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.859 -3.055 -3.969 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.809 -2.433 -5.227 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.035 -4.166 -4.628 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.636 -2.018 -7.415 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.961 -3.981 -6.140 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.561 -1.829 -8.930 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.729 -2.808 -8.293 1.00 0.00 H new ATOM 155 N LYS A 14 -0.422 -4.820 -4.770 1.00 0.00 N ATOM 156 CA LYS A 14 0.831 -4.845 -4.026 1.00 0.00 C ATOM 157 C LYS A 14 1.915 -4.060 -4.759 1.00 0.00 C ATOM 158 O LYS A 14 1.798 -3.790 -5.955 1.00 0.00 O ATOM 159 CB LYS A 14 1.291 -6.288 -3.808 1.00 0.00 C ATOM 160 CG LYS A 14 1.313 -7.118 -5.080 1.00 0.00 C ATOM 161 CD LYS A 14 2.109 -8.399 -4.896 1.00 0.00 C ATOM 162 CE LYS A 14 1.226 -9.541 -4.418 1.00 0.00 C ATOM 163 NZ LYS A 14 0.270 -9.982 -5.471 1.00 0.00 N ATOM 0 H LYS A 14 -0.323 -5.007 -5.768 1.00 0.00 H new ATOM 0 HA LYS A 14 0.658 -4.375 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.290 -6.280 -3.372 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.631 -6.765 -3.084 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.292 -7.362 -5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.747 -6.532 -5.890 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.581 -8.673 -5.839 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.909 -8.231 -4.176 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.851 -10.383 -4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.672 -9.226 -3.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.040 -10.955 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.556 -9.350 -5.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.737 -9.950 -6.400 1.00 0.00 H new ATOM 177 N CYS A 15 2.969 -3.698 -4.036 1.00 0.00 N ATOM 178 CA CYS A 15 4.074 -2.945 -4.617 1.00 0.00 C ATOM 179 C CYS A 15 4.841 -3.797 -5.625 1.00 0.00 C ATOM 180 O CYS A 15 4.888 -5.021 -5.509 1.00 0.00 O ATOM 181 CB CYS A 15 5.021 -2.458 -3.519 1.00 0.00 C ATOM 182 SG CYS A 15 6.333 -1.342 -4.109 1.00 0.00 S ATOM 0 H CYS A 15 3.081 -3.914 -3.046 1.00 0.00 H new ATOM 0 HA CYS A 15 3.659 -2.082 -5.137 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.439 -1.944 -2.754 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.482 -3.323 -3.042 1.00 0.00 H new ATOM 0 HG CYS A 15 6.120 -1.043 -5.356 1.00 0.00 H new ATOM 187 N GLU A 16 5.441 -3.139 -6.612 1.00 0.00 N ATOM 188 CA GLU A 16 6.206 -3.836 -7.639 1.00 0.00 C ATOM 189 C GLU A 16 7.679 -3.925 -7.254 1.00 0.00 C ATOM 190 O GLU A 16 8.398 -4.813 -7.713 1.00 0.00 O ATOM 191 CB GLU A 16 6.061 -3.122 -8.985 1.00 0.00 C ATOM 192 CG GLU A 16 7.132 -2.074 -9.236 1.00 0.00 C ATOM 193 CD GLU A 16 7.066 -1.496 -10.637 1.00 0.00 C ATOM 194 OE1 GLU A 16 6.751 -2.254 -11.578 1.00 0.00 O ATOM 195 OE2 GLU A 16 7.330 -0.285 -10.792 1.00 0.00 O ATOM 0 H GLU A 16 5.412 -2.125 -6.722 1.00 0.00 H new ATOM 0 HA GLU A 16 5.810 -4.848 -7.727 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.094 -3.862 -9.785 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.081 -2.646 -9.031 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.024 -1.269 -8.509 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.114 -2.518 -9.076 1.00 0.00 H new ATOM 202 N GLU A 17 8.122 -2.999 -6.409 1.00 0.00 N ATOM 203 CA GLU A 17 9.510 -2.973 -5.964 1.00 0.00 C ATOM 204 C GLU A 17 9.790 -4.114 -4.990 1.00 0.00 C ATOM 205 O GLU A 17 10.612 -4.990 -5.263 1.00 0.00 O ATOM 206 CB GLU A 17 9.831 -1.632 -5.300 1.00 0.00 C ATOM 207 CG GLU A 17 10.024 -0.495 -6.289 1.00 0.00 C ATOM 208 CD GLU A 17 8.760 -0.170 -7.060 1.00 0.00 C ATOM 209 OE1 GLU A 17 7.659 -0.355 -6.501 1.00 0.00 O ATOM 210 OE2 GLU A 17 8.871 0.269 -8.224 1.00 0.00 O ATOM 0 H GLU A 17 7.540 -2.258 -6.019 1.00 0.00 H new ATOM 0 HA GLU A 17 10.148 -3.099 -6.839 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.024 -1.373 -4.614 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.736 -1.740 -4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.357 0.394 -5.754 1.00 0.00 H new ATOM 0 HG3 GLU A 17 10.815 -0.760 -6.991 1.00 0.00 H new ATOM 217 N CYS A 18 9.102 -4.097 -3.854 1.00 0.00 N ATOM 218 CA CYS A 18 9.277 -5.128 -2.838 1.00 0.00 C ATOM 219 C CYS A 18 8.133 -6.138 -2.886 1.00 0.00 C ATOM 220 O CYS A 18 8.359 -7.344 -2.974 1.00 0.00 O ATOM 221 CB CYS A 18 9.356 -4.496 -1.447 1.00 0.00 C ATOM 222 SG CYS A 18 8.039 -3.284 -1.106 1.00 0.00 S ATOM 0 H CYS A 18 8.417 -3.380 -3.613 1.00 0.00 H new ATOM 0 HA CYS A 18 10.210 -5.652 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.311 -5.286 -0.697 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.323 -4.006 -1.336 1.00 0.00 H new ATOM 0 HG CYS A 18 8.189 -2.806 0.094 1.00 0.00 H new ATOM 227 N GLY A 19 6.904 -5.634 -2.827 1.00 0.00 N ATOM 228 CA GLY A 19 5.743 -6.505 -2.865 1.00 0.00 C ATOM 229 C GLY A 19 4.804 -6.270 -1.698 1.00 0.00 C ATOM 230 O GLY A 19 3.996 -7.134 -1.358 1.00 0.00 O ATOM 0 H GLY A 19 6.691 -4.639 -2.754 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.204 -6.346 -3.799 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.072 -7.544 -2.859 1.00 0.00 H new ATOM 234 N LYS A 20 4.911 -5.098 -1.081 1.00 0.00 N ATOM 235 CA LYS A 20 4.065 -4.751 0.055 1.00 0.00 C ATOM 236 C LYS A 20 2.614 -5.141 -0.208 1.00 0.00 C ATOM 237 O LYS A 20 2.230 -5.410 -1.345 1.00 0.00 O ATOM 238 CB LYS A 20 4.157 -3.251 0.346 1.00 0.00 C ATOM 239 CG LYS A 20 4.035 -2.910 1.821 1.00 0.00 C ATOM 240 CD LYS A 20 5.396 -2.849 2.494 1.00 0.00 C ATOM 241 CE LYS A 20 5.966 -4.241 2.723 1.00 0.00 C ATOM 242 NZ LYS A 20 7.257 -4.196 3.464 1.00 0.00 N ATOM 0 H LYS A 20 5.576 -4.372 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 20 4.420 -5.306 0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.109 -2.874 -0.028 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.371 -2.734 -0.204 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.530 -1.951 1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.416 -3.657 2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.083 -2.270 1.877 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.309 -2.329 3.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.247 -4.841 3.282 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.115 -4.735 1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.613 -5.164 3.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.951 -3.645 2.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.110 -3.748 4.391 1.00 0.00 H new ATOM 256 N GLY A 21 1.812 -5.168 0.852 1.00 0.00 N ATOM 257 CA GLY A 21 0.412 -5.524 0.714 1.00 0.00 C ATOM 258 C GLY A 21 -0.505 -4.321 0.809 1.00 0.00 C ATOM 259 O GLY A 21 -0.341 -3.474 1.688 1.00 0.00 O ATOM 0 H GLY A 21 2.107 -4.950 1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.259 -6.018 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.145 -6.242 1.489 1.00 0.00 H new ATOM 263 N PHE A 22 -1.472 -4.242 -0.100 1.00 0.00 N ATOM 264 CA PHE A 22 -2.417 -3.132 -0.117 1.00 0.00 C ATOM 265 C PHE A 22 -3.793 -3.596 -0.582 1.00 0.00 C ATOM 266 O PHE A 22 -3.964 -4.738 -1.010 1.00 0.00 O ATOM 267 CB PHE A 22 -1.907 -2.015 -1.030 1.00 0.00 C ATOM 268 CG PHE A 22 -0.504 -1.578 -0.718 1.00 0.00 C ATOM 269 CD1 PHE A 22 -0.213 -0.938 0.476 1.00 0.00 C ATOM 270 CD2 PHE A 22 0.523 -1.808 -1.619 1.00 0.00 C ATOM 271 CE1 PHE A 22 1.077 -0.535 0.766 1.00 0.00 C ATOM 272 CE2 PHE A 22 1.815 -1.408 -1.334 1.00 0.00 C ATOM 273 CZ PHE A 22 2.092 -0.770 -0.140 1.00 0.00 C ATOM 0 H PHE A 22 -1.621 -4.934 -0.834 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.507 -2.749 0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.952 -2.354 -2.065 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.573 -1.156 -0.947 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.003 -0.752 1.188 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.312 -2.305 -2.554 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.291 -0.037 1.700 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.607 -1.594 -2.044 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.101 -0.456 0.084 1.00 0.00 H new ATOM 283 N TYR A 23 -4.773 -2.703 -0.494 1.00 0.00 N ATOM 284 CA TYR A 23 -6.136 -3.022 -0.902 1.00 0.00 C ATOM 285 C TYR A 23 -6.616 -2.065 -1.990 1.00 0.00 C ATOM 286 O TYR A 23 -7.451 -2.421 -2.823 1.00 0.00 O ATOM 287 CB TYR A 23 -7.079 -2.959 0.300 1.00 0.00 C ATOM 288 CG TYR A 23 -6.703 -3.908 1.415 1.00 0.00 C ATOM 289 CD1 TYR A 23 -6.386 -5.235 1.147 1.00 0.00 C ATOM 290 CD2 TYR A 23 -6.665 -3.480 2.736 1.00 0.00 C ATOM 291 CE1 TYR A 23 -6.042 -6.106 2.163 1.00 0.00 C ATOM 292 CE2 TYR A 23 -6.320 -4.344 3.758 1.00 0.00 C ATOM 293 CZ TYR A 23 -6.010 -5.656 3.466 1.00 0.00 C ATOM 294 OH TYR A 23 -5.668 -6.519 4.481 1.00 0.00 O ATOM 0 H TYR A 23 -4.649 -1.753 -0.144 1.00 0.00 H new ATOM 0 HA TYR A 23 -6.140 -4.035 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -7.090 -1.941 0.689 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.092 -3.185 -0.032 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.409 -5.591 0.128 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -6.909 -2.454 2.968 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.799 -7.134 1.938 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.293 -3.994 4.779 1.00 0.00 H new ATOM 0 HH TYR A 23 -5.693 -6.043 5.337 1.00 0.00 H new ATOM 304 N THR A 24 -6.082 -0.848 -1.976 1.00 0.00 N ATOM 305 CA THR A 24 -6.454 0.161 -2.959 1.00 0.00 C ATOM 306 C THR A 24 -5.240 0.631 -3.753 1.00 0.00 C ATOM 307 O THR A 24 -4.112 0.579 -3.266 1.00 0.00 O ATOM 308 CB THR A 24 -7.118 1.379 -2.290 1.00 0.00 C ATOM 309 OG1 THR A 24 -6.198 2.006 -1.390 1.00 0.00 O ATOM 310 CG2 THR A 24 -8.372 0.965 -1.534 1.00 0.00 C ATOM 0 H THR A 24 -5.390 -0.537 -1.294 1.00 0.00 H new ATOM 0 HA THR A 24 -7.168 -0.307 -3.636 1.00 0.00 H new ATOM 0 HB THR A 24 -7.400 2.085 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.175 1.508 -0.546 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.823 1.842 -1.070 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.083 0.515 -2.227 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.109 0.241 -0.763 1.00 0.00 H new ATOM 318 N ASN A 25 -5.480 1.090 -4.977 1.00 0.00 N ATOM 319 CA ASN A 25 -4.405 1.569 -5.838 1.00 0.00 C ATOM 320 C ASN A 25 -3.705 2.772 -5.215 1.00 0.00 C ATOM 321 O ASN A 25 -2.480 2.794 -5.088 1.00 0.00 O ATOM 322 CB ASN A 25 -4.955 1.942 -7.216 1.00 0.00 C ATOM 323 CG ASN A 25 -6.326 2.586 -7.136 1.00 0.00 C ATOM 324 OD1 ASN A 25 -6.498 3.629 -6.505 1.00 0.00 O ATOM 325 ND2 ASN A 25 -7.309 1.966 -7.778 1.00 0.00 N ATOM 0 H ASN A 25 -6.409 1.140 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.677 0.765 -5.950 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.263 2.626 -7.707 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.012 1.047 -7.836 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.253 2.352 -7.761 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.120 1.103 -8.289 1.00 0.00 H new ATOM 332 N SER A 26 -4.490 3.772 -4.827 1.00 0.00 N ATOM 333 CA SER A 26 -3.945 4.981 -4.219 1.00 0.00 C ATOM 334 C SER A 26 -2.847 4.638 -3.218 1.00 0.00 C ATOM 335 O SER A 26 -1.739 5.170 -3.289 1.00 0.00 O ATOM 336 CB SER A 26 -5.055 5.773 -3.525 1.00 0.00 C ATOM 337 OG SER A 26 -4.548 6.966 -2.953 1.00 0.00 O ATOM 0 H SER A 26 -5.505 3.769 -4.923 1.00 0.00 H new ATOM 0 HA SER A 26 -3.512 5.593 -5.010 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.838 6.015 -4.244 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.513 5.160 -2.749 1.00 0.00 H new ATOM 0 HG SER A 26 -5.277 7.455 -2.517 1.00 0.00 H new ATOM 343 N GLN A 27 -3.163 3.745 -2.285 1.00 0.00 N ATOM 344 CA GLN A 27 -2.204 3.332 -1.268 1.00 0.00 C ATOM 345 C GLN A 27 -0.963 2.716 -1.908 1.00 0.00 C ATOM 346 O GLN A 27 0.147 3.224 -1.746 1.00 0.00 O ATOM 347 CB GLN A 27 -2.847 2.330 -0.307 1.00 0.00 C ATOM 348 CG GLN A 27 -3.610 2.984 0.833 1.00 0.00 C ATOM 349 CD GLN A 27 -4.571 4.053 0.354 1.00 0.00 C ATOM 350 OE1 GLN A 27 -4.159 5.069 -0.207 1.00 0.00 O ATOM 351 NE2 GLN A 27 -5.862 3.831 0.574 1.00 0.00 N ATOM 0 H GLN A 27 -4.075 3.294 -2.213 1.00 0.00 H new ATOM 0 HA GLN A 27 -1.901 4.218 -0.709 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.527 1.687 -0.867 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.070 1.688 0.108 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.164 2.221 1.379 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -2.901 3.426 1.533 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -6.160 2.975 1.042 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.556 4.516 0.274 1.00 0.00 H new ATOM 360 N CYS A 28 -1.160 1.621 -2.633 1.00 0.00 N ATOM 361 CA CYS A 28 -0.056 0.936 -3.297 1.00 0.00 C ATOM 362 C CYS A 28 0.921 1.938 -3.902 1.00 0.00 C ATOM 363 O CYS A 28 2.135 1.738 -3.862 1.00 0.00 O ATOM 364 CB CYS A 28 -0.589 0.003 -4.386 1.00 0.00 C ATOM 365 SG CYS A 28 0.697 -0.730 -5.424 1.00 0.00 S ATOM 0 H CYS A 28 -2.073 1.188 -2.776 1.00 0.00 H new ATOM 0 HA CYS A 28 0.475 0.345 -2.550 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.161 -0.797 -3.916 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.280 0.559 -5.020 1.00 0.00 H new ATOM 0 HG CYS A 28 0.148 -1.504 -6.313 1.00 0.00 H new ATOM 371 N TYR A 29 0.383 3.015 -4.464 1.00 0.00 N ATOM 372 CA TYR A 29 1.208 4.047 -5.082 1.00 0.00 C ATOM 373 C TYR A 29 1.923 4.879 -4.023 1.00 0.00 C ATOM 374 O TYR A 29 3.121 5.142 -4.128 1.00 0.00 O ATOM 375 CB TYR A 29 0.350 4.954 -5.966 1.00 0.00 C ATOM 376 CG TYR A 29 1.145 5.726 -6.993 1.00 0.00 C ATOM 377 CD1 TYR A 29 2.148 6.607 -6.607 1.00 0.00 C ATOM 378 CD2 TYR A 29 0.894 5.575 -8.352 1.00 0.00 C ATOM 379 CE1 TYR A 29 2.876 7.315 -7.543 1.00 0.00 C ATOM 380 CE2 TYR A 29 1.619 6.278 -9.295 1.00 0.00 C ATOM 381 CZ TYR A 29 2.608 7.147 -8.885 1.00 0.00 C ATOM 382 OH TYR A 29 3.332 7.850 -9.820 1.00 0.00 O ATOM 0 H TYR A 29 -0.620 3.196 -4.504 1.00 0.00 H new ATOM 0 HA TYR A 29 1.959 3.555 -5.699 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.397 4.347 -6.478 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -0.191 5.658 -5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.362 6.740 -5.557 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.119 4.896 -8.676 1.00 0.00 H new ATOM 0 HE1 TYR A 29 3.651 7.997 -7.225 1.00 0.00 H new ATOM 0 HE2 TYR A 29 1.412 6.148 -10.347 1.00 0.00 H new ATOM 0 HH TYR A 29 3.020 7.616 -10.719 1.00 0.00 H new ATOM 392 N SER A 30 1.179 5.291 -3.001 1.00 0.00 N ATOM 393 CA SER A 30 1.740 6.097 -1.923 1.00 0.00 C ATOM 394 C SER A 30 3.050 5.497 -1.421 1.00 0.00 C ATOM 395 O SER A 30 4.053 6.197 -1.280 1.00 0.00 O ATOM 396 CB SER A 30 0.742 6.209 -0.769 1.00 0.00 C ATOM 397 OG SER A 30 -0.379 6.993 -1.138 1.00 0.00 O ATOM 0 H SER A 30 0.187 5.080 -2.897 1.00 0.00 H new ATOM 0 HA SER A 30 1.944 7.093 -2.316 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.412 5.214 -0.472 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.232 6.654 0.097 1.00 0.00 H new ATOM 0 HG SER A 30 -0.897 6.521 -1.823 1.00 0.00 H new ATOM 403 N HIS A 31 3.033 4.195 -1.153 1.00 0.00 N ATOM 404 CA HIS A 31 4.219 3.499 -0.668 1.00 0.00 C ATOM 405 C HIS A 31 5.326 3.515 -1.717 1.00 0.00 C ATOM 406 O HIS A 31 6.467 3.872 -1.423 1.00 0.00 O ATOM 407 CB HIS A 31 3.873 2.056 -0.297 1.00 0.00 C ATOM 408 CG HIS A 31 5.038 1.119 -0.386 1.00 0.00 C ATOM 409 ND1 HIS A 31 5.840 0.810 0.693 1.00 0.00 N ATOM 410 CD2 HIS A 31 5.535 0.421 -1.434 1.00 0.00 C ATOM 411 CE1 HIS A 31 6.780 -0.037 0.312 1.00 0.00 C ATOM 412 NE2 HIS A 31 6.617 -0.289 -0.974 1.00 0.00 N ATOM 0 H HIS A 31 2.211 3.601 -1.264 1.00 0.00 H new ATOM 0 HA HIS A 31 4.577 4.019 0.220 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.478 2.035 0.719 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.080 1.700 -0.955 1.00 0.00 H new ATOM 0 HD2 HIS A 31 5.152 0.422 -2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.550 -0.452 0.945 1.00 0.00 H new ATOM 0 HE2 HIS A 31 7.200 -0.910 -1.535 1.00 0.00 H new ATOM 420 N GLN A 32 4.982 3.126 -2.940 1.00 0.00 N ATOM 421 CA GLN A 32 5.948 3.095 -4.032 1.00 0.00 C ATOM 422 C GLN A 32 6.890 4.292 -3.959 1.00 0.00 C ATOM 423 O GLN A 32 8.106 4.132 -3.846 1.00 0.00 O ATOM 424 CB GLN A 32 5.226 3.081 -5.380 1.00 0.00 C ATOM 425 CG GLN A 32 5.991 2.353 -6.473 1.00 0.00 C ATOM 426 CD GLN A 32 5.241 2.323 -7.790 1.00 0.00 C ATOM 427 OE1 GLN A 32 4.843 3.363 -8.315 1.00 0.00 O ATOM 428 NE2 GLN A 32 5.043 1.127 -8.332 1.00 0.00 N ATOM 0 H GLN A 32 4.042 2.828 -3.200 1.00 0.00 H new ATOM 0 HA GLN A 32 6.539 2.184 -3.935 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.251 2.610 -5.255 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.046 4.108 -5.697 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.956 2.838 -6.620 1.00 0.00 H new ATOM 0 HG3 GLN A 32 6.193 1.331 -6.151 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.390 0.291 -7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.544 1.045 -9.218 1.00 0.00 H new