USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=8 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 -100:sc= 0.811 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.0271 USER MOD Set 1.3: A 22 TYR OH : rot 150:sc= -0.203 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.246 K(o=-0.6,f=-6.9!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -1.49 K(o=-0.6,f=-4!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -165:sc=-0.00591 (180deg=-0.18) USER MOD Single : A 23 ASN : amide:sc= -0.0698 K(o=-0.07,f=-0.98) USER MOD Single : A 24 SER OG : rot 31:sc= 1.23 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.0325 K(o=-0.033,f=-1.2) USER MOD Single : A 30 MET CE :methyl -139:sc= 0 (180deg=-0.39) USER MOD Single : A 32 GLN : amide:sc= -0.953 X(o=-0.95,f=-0.63) USER MOD Single : A 33 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0626) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.410 -7.698 -1.274 1.00 0.00 N ATOM 103 CA LYS A 11 -6.489 -6.604 -0.991 1.00 0.00 C ATOM 104 C LYS A 11 -6.489 -5.585 -2.126 1.00 0.00 C ATOM 105 O LYS A 11 -5.614 -5.585 -2.992 1.00 0.00 O ATOM 106 CB LYS A 11 -5.073 -7.144 -0.776 1.00 0.00 C ATOM 107 CG LYS A 11 -5.008 -8.313 0.192 1.00 0.00 C ATOM 108 CD LYS A 11 -3.860 -9.250 -0.142 1.00 0.00 C ATOM 109 CE LYS A 11 -2.513 -8.613 0.163 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.393 -9.581 0.000 1.00 0.00 N ATOM 0 HA LYS A 11 -6.824 -6.107 -0.080 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.662 -7.455 -1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.439 -6.339 -0.404 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.889 -7.938 1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.948 -8.863 0.163 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.965 -10.173 0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.905 -9.521 -1.197 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.356 -7.761 -0.498 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.515 -8.229 1.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.492 -9.109 0.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.529 -10.382 0.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.375 -9.929 -0.980 1.00 0.00 H new ATOM 124 N PRO A 12 -7.492 -4.695 -2.123 1.00 0.00 N ATOM 125 CA PRO A 12 -7.628 -3.653 -3.146 1.00 0.00 C ATOM 126 C PRO A 12 -6.548 -2.583 -3.031 1.00 0.00 C ATOM 127 O PRO A 12 -5.922 -2.210 -4.023 1.00 0.00 O ATOM 128 CB PRO A 12 -9.007 -3.053 -2.859 1.00 0.00 C ATOM 129 CG PRO A 12 -9.245 -3.325 -1.414 1.00 0.00 C ATOM 130 CD PRO A 12 -8.570 -4.636 -1.122 1.00 0.00 C ATOM 0 HA PRO A 12 -7.523 -4.055 -4.154 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.025 -1.984 -3.069 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.776 -3.513 -3.480 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.834 -2.528 -0.794 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.312 -3.379 -1.198 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.177 -4.668 -0.106 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.259 -5.474 -1.224 1.00 0.00 H new ATOM 138 N TYR A 13 -6.333 -2.094 -1.815 1.00 0.00 N ATOM 139 CA TYR A 13 -5.329 -1.065 -1.571 1.00 0.00 C ATOM 140 C TYR A 13 -3.989 -1.690 -1.195 1.00 0.00 C ATOM 141 O TYR A 13 -3.769 -2.073 -0.046 1.00 0.00 O ATOM 142 CB TYR A 13 -5.794 -0.122 -0.460 1.00 0.00 C ATOM 143 CG TYR A 13 -7.202 0.393 -0.653 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.606 0.932 -1.868 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.130 0.340 0.381 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.891 1.405 -2.048 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.418 0.809 0.209 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.794 1.341 -1.007 1.00 0.00 C ATOM 149 OH TYR A 13 -11.076 1.809 -1.183 1.00 0.00 O ATOM 0 H TYR A 13 -6.841 -2.394 -0.983 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.199 -0.495 -2.491 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.734 -0.643 0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.111 0.725 -0.404 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.903 0.982 -2.686 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.839 -0.075 1.335 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.187 1.823 -2.999 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.127 0.759 1.022 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.585 1.690 -0.354 1.00 0.00 H new ATOM 159 N LYS A 14 -3.095 -1.789 -2.174 1.00 0.00 N ATOM 160 CA LYS A 14 -1.775 -2.365 -1.949 1.00 0.00 C ATOM 161 C LYS A 14 -0.692 -1.295 -2.041 1.00 0.00 C ATOM 162 O LYS A 14 -0.578 -0.597 -3.049 1.00 0.00 O ATOM 163 CB LYS A 14 -1.499 -3.474 -2.967 1.00 0.00 C ATOM 164 CG LYS A 14 -2.494 -4.620 -2.903 1.00 0.00 C ATOM 165 CD LYS A 14 -2.176 -5.692 -3.931 1.00 0.00 C ATOM 166 CE LYS A 14 -2.698 -5.314 -5.309 1.00 0.00 C ATOM 167 NZ LYS A 14 -2.782 -6.494 -6.214 1.00 0.00 N ATOM 0 H LYS A 14 -3.261 -1.477 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.758 -2.790 -0.945 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.513 -3.047 -3.970 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.495 -3.866 -2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.483 -5.057 -1.905 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.501 -4.239 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.098 -5.844 -3.978 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.618 -6.639 -3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.684 -4.860 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.044 -4.563 -5.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.142 -6.194 -7.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.837 -6.912 -6.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.426 -7.200 -5.805 1.00 0.00 H new ATOM 181 N CYS A 15 0.104 -1.172 -0.983 1.00 0.00 N ATOM 182 CA CYS A 15 1.179 -0.188 -0.944 1.00 0.00 C ATOM 183 C CYS A 15 2.091 -0.331 -2.160 1.00 0.00 C ATOM 184 O CYS A 15 1.950 -1.267 -2.947 1.00 0.00 O ATOM 185 CB CYS A 15 1.995 -0.344 0.340 1.00 0.00 C ATOM 186 SG CYS A 15 2.884 1.164 0.844 1.00 0.00 S ATOM 0 H CYS A 15 0.024 -1.742 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 15 0.730 0.805 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.328 -0.647 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.716 -1.150 0.204 1.00 0.00 H new ATOM 0 HG CYS A 15 4.130 1.073 0.486 1.00 0.00 H new ATOM 191 N GLU A 16 3.025 0.604 -2.305 1.00 0.00 N ATOM 192 CA GLU A 16 3.959 0.582 -3.424 1.00 0.00 C ATOM 193 C GLU A 16 5.388 0.356 -2.936 1.00 0.00 C ATOM 194 O GLU A 16 6.081 -0.546 -3.406 1.00 0.00 O ATOM 195 CB GLU A 16 3.878 1.892 -4.210 1.00 0.00 C ATOM 196 CG GLU A 16 4.445 1.794 -5.617 1.00 0.00 C ATOM 197 CD GLU A 16 4.474 3.132 -6.329 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.434 3.824 -6.333 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.535 3.488 -6.882 1.00 0.00 O ATOM 0 H GLU A 16 3.155 1.385 -1.662 1.00 0.00 H new ATOM 0 HA GLU A 16 3.682 -0.244 -4.079 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.836 2.207 -4.268 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.415 2.667 -3.664 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.456 1.390 -5.570 1.00 0.00 H new ATOM 0 HG3 GLU A 16 3.848 1.091 -6.197 1.00 0.00 H new ATOM 206 N LYS A 17 5.821 1.183 -1.991 1.00 0.00 N ATOM 207 CA LYS A 17 7.166 1.075 -1.437 1.00 0.00 C ATOM 208 C LYS A 17 7.444 -0.346 -0.957 1.00 0.00 C ATOM 209 O LYS A 17 8.393 -0.989 -1.407 1.00 0.00 O ATOM 210 CB LYS A 17 7.343 2.060 -0.279 1.00 0.00 C ATOM 211 CG LYS A 17 6.983 3.491 -0.638 1.00 0.00 C ATOM 212 CD LYS A 17 8.186 4.252 -1.172 1.00 0.00 C ATOM 213 CE LYS A 17 8.300 4.125 -2.683 1.00 0.00 C ATOM 214 NZ LYS A 17 7.560 5.208 -3.388 1.00 0.00 N ATOM 0 H LYS A 17 5.260 1.936 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 17 7.878 1.319 -2.226 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.725 1.738 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 17 8.379 2.029 0.059 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.190 3.491 -1.386 1.00 0.00 H new ATOM 0 HG3 LYS A 17 6.591 4.000 0.242 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.103 5.304 -0.900 1.00 0.00 H new ATOM 0 HD3 LYS A 17 9.095 3.873 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 17 9.351 4.156 -2.972 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.911 3.156 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.662 5.086 -4.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.553 5.163 -3.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.947 6.132 -3.109 1.00 0.00 H new ATOM 228 N CYS A 18 6.611 -0.831 -0.043 1.00 0.00 N ATOM 229 CA CYS A 18 6.767 -2.176 0.497 1.00 0.00 C ATOM 230 C CYS A 18 5.904 -3.173 -0.270 1.00 0.00 C ATOM 231 O CYS A 18 6.334 -4.289 -0.559 1.00 0.00 O ATOM 232 CB CYS A 18 6.394 -2.198 1.981 1.00 0.00 C ATOM 233 SG CYS A 18 4.701 -1.625 2.332 1.00 0.00 S ATOM 0 H CYS A 18 5.820 -0.312 0.340 1.00 0.00 H new ATOM 0 HA CYS A 18 7.812 -2.466 0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.507 -3.214 2.358 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.098 -1.574 2.531 1.00 0.00 H new ATOM 0 HG CYS A 18 4.428 -0.596 1.586 1.00 0.00 H new ATOM 238 N GLY A 19 4.682 -2.762 -0.597 1.00 0.00 N ATOM 239 CA GLY A 19 3.778 -3.631 -1.328 1.00 0.00 C ATOM 240 C GLY A 19 2.903 -4.461 -0.410 1.00 0.00 C ATOM 241 O GLY A 19 2.641 -5.633 -0.682 1.00 0.00 O ATOM 0 H GLY A 19 4.302 -1.843 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.146 -3.027 -1.979 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.357 -4.294 -1.971 1.00 0.00 H new ATOM 245 N LYS A 20 2.452 -3.854 0.683 1.00 0.00 N ATOM 246 CA LYS A 20 1.601 -4.544 1.646 1.00 0.00 C ATOM 247 C LYS A 20 0.128 -4.374 1.291 1.00 0.00 C ATOM 248 O LYS A 20 -0.229 -3.533 0.467 1.00 0.00 O ATOM 249 CB LYS A 20 1.861 -4.015 3.058 1.00 0.00 C ATOM 250 CG LYS A 20 3.214 -4.417 3.619 1.00 0.00 C ATOM 251 CD LYS A 20 3.235 -5.881 4.027 1.00 0.00 C ATOM 252 CE LYS A 20 4.645 -6.347 4.358 1.00 0.00 C ATOM 253 NZ LYS A 20 5.502 -6.426 3.143 1.00 0.00 N ATOM 0 H LYS A 20 2.662 -2.885 0.924 1.00 0.00 H new ATOM 0 HA LYS A 20 1.844 -5.606 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.790 -2.927 3.048 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.078 -4.380 3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.987 -4.235 2.873 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.451 -3.794 4.482 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.589 -6.028 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.829 -6.491 3.220 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.095 -5.661 5.076 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.601 -7.326 4.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.357 -6.978 3.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.974 -6.889 2.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.774 -5.467 2.847 1.00 0.00 H new ATOM 267 N GLY A 21 -0.725 -5.178 1.919 1.00 0.00 N ATOM 268 CA GLY A 21 -2.150 -5.099 1.656 1.00 0.00 C ATOM 269 C GLY A 21 -2.888 -4.291 2.705 1.00 0.00 C ATOM 270 O GLY A 21 -2.376 -4.069 3.802 1.00 0.00 O ATOM 0 H GLY A 21 -0.454 -5.883 2.605 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.311 -4.650 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.566 -6.106 1.618 1.00 0.00 H new ATOM 274 N TYR A 22 -4.095 -3.849 2.367 1.00 0.00 N ATOM 275 CA TYR A 22 -4.903 -3.058 3.287 1.00 0.00 C ATOM 276 C TYR A 22 -6.360 -3.016 2.834 1.00 0.00 C ATOM 277 O TYR A 22 -6.656 -2.675 1.690 1.00 0.00 O ATOM 278 CB TYR A 22 -4.350 -1.635 3.391 1.00 0.00 C ATOM 279 CG TYR A 22 -3.034 -1.551 4.132 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.989 -1.637 5.518 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.838 -1.383 3.447 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.789 -1.560 6.200 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.634 -1.306 4.119 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.615 -1.394 5.496 1.00 0.00 C ATOM 285 OH TYR A 22 0.582 -1.316 6.170 1.00 0.00 O ATOM 0 H TYR A 22 -4.534 -4.025 1.464 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.859 -3.531 4.268 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.219 -1.230 2.387 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.083 -1.005 3.895 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.907 -1.766 6.072 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.850 -1.311 2.369 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.771 -1.629 7.278 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.287 -1.178 3.570 1.00 0.00 H new ATOM 0 HH TYR A 22 1.299 -1.672 5.605 1.00 0.00 H new ATOM 295 N ASN A 23 -7.265 -3.366 3.742 1.00 0.00 N ATOM 296 CA ASN A 23 -8.691 -3.370 3.438 1.00 0.00 C ATOM 297 C ASN A 23 -9.342 -2.059 3.867 1.00 0.00 C ATOM 298 O ASN A 23 -10.474 -2.044 4.350 1.00 0.00 O ATOM 299 CB ASN A 23 -9.380 -4.546 4.134 1.00 0.00 C ATOM 300 CG ASN A 23 -8.617 -5.845 3.964 1.00 0.00 C ATOM 301 OD1 ASN A 23 -7.564 -6.044 4.571 1.00 0.00 O ATOM 302 ND2 ASN A 23 -9.146 -6.738 3.135 1.00 0.00 N ATOM 0 H ASN A 23 -7.036 -3.651 4.694 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.806 -3.477 2.359 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.485 -4.325 5.196 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.386 -4.664 3.732 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.678 -7.631 2.981 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.021 -6.531 2.653 1.00 0.00 H new ATOM 309 N SER A 24 -8.619 -0.958 3.686 1.00 0.00 N ATOM 310 CA SER A 24 -9.124 0.358 4.057 1.00 0.00 C ATOM 311 C SER A 24 -8.244 1.461 3.477 1.00 0.00 C ATOM 312 O SER A 24 -7.072 1.589 3.833 1.00 0.00 O ATOM 313 CB SER A 24 -9.191 0.492 5.580 1.00 0.00 C ATOM 314 OG SER A 24 -10.425 0.006 6.080 1.00 0.00 O ATOM 0 H SER A 24 -7.681 -0.952 3.284 1.00 0.00 H new ATOM 0 HA SER A 24 -10.128 0.463 3.646 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.368 -0.060 6.034 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.067 1.537 5.862 1.00 0.00 H new ATOM 0 HG SER A 24 -10.750 -0.716 5.503 1.00 0.00 H new ATOM 320 N LYS A 25 -8.817 2.258 2.582 1.00 0.00 N ATOM 321 CA LYS A 25 -8.088 3.352 1.951 1.00 0.00 C ATOM 322 C LYS A 25 -7.410 4.228 3.000 1.00 0.00 C ATOM 323 O LYS A 25 -6.197 4.436 2.959 1.00 0.00 O ATOM 324 CB LYS A 25 -9.035 4.199 1.098 1.00 0.00 C ATOM 325 CG LYS A 25 -8.323 5.239 0.250 1.00 0.00 C ATOM 326 CD LYS A 25 -9.189 5.700 -0.910 1.00 0.00 C ATOM 327 CE LYS A 25 -9.091 4.747 -2.091 1.00 0.00 C ATOM 328 NZ LYS A 25 -9.660 5.342 -3.333 1.00 0.00 N ATOM 0 H LYS A 25 -9.786 2.167 2.277 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.319 2.922 1.309 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.609 3.541 0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.748 4.701 1.752 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.057 6.095 0.870 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.392 4.822 -0.133 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.227 5.772 -0.585 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.882 6.699 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.047 4.484 -2.260 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.619 3.823 -1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.574 4.662 -4.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.663 5.570 -3.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.140 6.211 -3.572 1.00 0.00 H new ATOM 342 N PHE A 26 -8.200 4.739 3.938 1.00 0.00 N ATOM 343 CA PHE A 26 -7.675 5.592 4.998 1.00 0.00 C ATOM 344 C PHE A 26 -6.431 4.974 5.628 1.00 0.00 C ATOM 345 O PHE A 26 -5.374 5.602 5.686 1.00 0.00 O ATOM 346 CB PHE A 26 -8.742 5.825 6.070 1.00 0.00 C ATOM 347 CG PHE A 26 -8.509 7.062 6.889 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.569 7.068 7.907 1.00 0.00 C ATOM 349 CD2 PHE A 26 -9.230 8.219 6.642 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.351 8.205 8.662 1.00 0.00 C ATOM 351 CE2 PHE A 26 -9.017 9.359 7.393 1.00 0.00 C ATOM 352 CZ PHE A 26 -8.077 9.352 8.406 1.00 0.00 C ATOM 0 H PHE A 26 -9.206 4.577 3.986 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.399 6.549 4.556 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.718 5.895 5.590 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.774 4.961 6.733 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.000 6.174 8.113 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.967 8.230 5.853 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.614 8.197 9.451 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.585 10.255 7.189 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.910 10.241 8.996 1.00 0.00 H new ATOM 362 N ASN A 27 -6.566 3.739 6.101 1.00 0.00 N ATOM 363 CA ASN A 27 -5.453 3.036 6.729 1.00 0.00 C ATOM 364 C ASN A 27 -4.195 3.133 5.872 1.00 0.00 C ATOM 365 O ASN A 27 -3.155 3.610 6.328 1.00 0.00 O ATOM 366 CB ASN A 27 -5.816 1.567 6.958 1.00 0.00 C ATOM 367 CG ASN A 27 -4.934 0.909 8.002 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.709 0.900 7.879 1.00 0.00 O ATOM 369 ND2 ASN A 27 -5.555 0.355 9.036 1.00 0.00 N ATOM 0 H ASN A 27 -7.434 3.205 6.061 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.253 3.509 7.691 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.858 1.498 7.271 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.729 1.023 6.017 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.014 -0.102 9.770 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.573 0.387 9.096 1.00 0.00 H new ATOM 376 N LEU A 28 -4.296 2.678 4.628 1.00 0.00 N ATOM 377 CA LEU A 28 -3.167 2.714 3.706 1.00 0.00 C ATOM 378 C LEU A 28 -2.425 4.043 3.805 1.00 0.00 C ATOM 379 O LEU A 28 -1.211 4.074 4.013 1.00 0.00 O ATOM 380 CB LEU A 28 -3.647 2.491 2.271 1.00 0.00 C ATOM 381 CG LEU A 28 -2.554 2.370 1.208 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.888 1.005 1.281 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.131 2.610 -0.180 1.00 0.00 C ATOM 0 H LEU A 28 -5.149 2.280 4.235 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.480 1.914 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.250 1.583 2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.303 3.317 1.996 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.799 3.131 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.113 0.937 0.517 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.440 0.871 2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.633 0.227 1.112 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.339 2.520 -0.924 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.906 1.872 -0.384 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.561 3.610 -0.227 1.00 0.00 H new ATOM 395 N ASP A 29 -3.162 5.138 3.657 1.00 0.00 N ATOM 396 CA ASP A 29 -2.574 6.471 3.734 1.00 0.00 C ATOM 397 C ASP A 29 -1.774 6.639 5.021 1.00 0.00 C ATOM 398 O ASP A 29 -0.619 7.065 4.995 1.00 0.00 O ATOM 399 CB ASP A 29 -3.667 7.538 3.655 1.00 0.00 C ATOM 400 CG ASP A 29 -3.231 8.858 4.260 1.00 0.00 C ATOM 401 OD1 ASP A 29 -2.151 9.357 3.880 1.00 0.00 O ATOM 402 OD2 ASP A 29 -3.970 9.393 5.114 1.00 0.00 O ATOM 0 H ASP A 29 -4.167 5.130 3.483 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.896 6.592 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.945 7.693 2.612 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.558 7.181 4.172 1.00 0.00 H new ATOM 407 N MET A 30 -2.395 6.303 6.147 1.00 0.00 N ATOM 408 CA MET A 30 -1.740 6.416 7.445 1.00 0.00 C ATOM 409 C MET A 30 -0.469 5.574 7.488 1.00 0.00 C ATOM 410 O MET A 30 0.413 5.805 8.316 1.00 0.00 O ATOM 411 CB MET A 30 -2.692 5.981 8.560 1.00 0.00 C ATOM 412 CG MET A 30 -3.729 7.032 8.919 1.00 0.00 C ATOM 413 SD MET A 30 -4.321 6.875 10.615 1.00 0.00 S ATOM 414 CE MET A 30 -5.325 5.398 10.487 1.00 0.00 C ATOM 0 H MET A 30 -3.351 5.950 6.187 1.00 0.00 H new ATOM 0 HA MET A 30 -1.468 7.460 7.597 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.203 5.068 8.254 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.110 5.738 9.449 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.299 8.024 8.779 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.574 6.952 8.235 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.242 5.530 11.062 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.575 5.218 9.442 1.00 0.00 H new ATOM 0 HE3 MET A 30 -4.770 4.546 10.880 1.00 0.00 H new ATOM 424 N HIS A 31 -0.381 4.597 6.591 1.00 0.00 N ATOM 425 CA HIS A 31 0.783 3.721 6.526 1.00 0.00 C ATOM 426 C HIS A 31 1.839 4.289 5.583 1.00 0.00 C ATOM 427 O HIS A 31 3.038 4.162 5.831 1.00 0.00 O ATOM 428 CB HIS A 31 0.371 2.322 6.066 1.00 0.00 C ATOM 429 CG HIS A 31 1.496 1.530 5.476 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.405 0.828 6.240 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.856 1.328 4.187 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.276 0.231 5.447 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.965 0.518 4.195 1.00 0.00 N ATOM 0 H HIS A 31 -1.102 4.392 5.899 1.00 0.00 H new ATOM 0 HA HIS A 31 1.212 3.654 7.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.041 1.776 6.915 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.426 2.411 5.328 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.363 1.729 3.314 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.102 -0.387 5.767 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.467 0.191 3.369 1.00 0.00 H new ATOM 441 N GLN A 32 1.385 4.913 4.501 1.00 0.00 N ATOM 442 CA GLN A 32 2.292 5.498 3.520 1.00 0.00 C ATOM 443 C GLN A 32 3.387 6.308 4.207 1.00 0.00 C ATOM 444 O GLN A 32 4.562 6.207 3.853 1.00 0.00 O ATOM 445 CB GLN A 32 1.518 6.388 2.547 1.00 0.00 C ATOM 446 CG GLN A 32 0.693 5.610 1.535 1.00 0.00 C ATOM 447 CD GLN A 32 -0.283 6.488 0.777 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.017 7.640 0.462 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.458 5.948 0.479 1.00 0.00 N ATOM 0 H GLN A 32 0.395 5.027 4.281 1.00 0.00 H new ATOM 0 HA GLN A 32 2.760 4.685 2.965 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.858 7.044 3.114 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.222 7.028 2.015 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.362 5.121 0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.143 4.822 2.050 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.665 4.989 0.760 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.155 6.492 -0.031 1.00 0.00 H new ATOM 458 N LYS A 33 2.995 7.111 5.190 1.00 0.00 N ATOM 459 CA LYS A 33 3.942 7.938 5.927 1.00 0.00 C ATOM 460 C LYS A 33 5.004 7.077 6.604 1.00 0.00 C ATOM 461 O LYS A 33 6.144 7.506 6.783 1.00 0.00 O ATOM 462 CB LYS A 33 3.209 8.779 6.974 1.00 0.00 C ATOM 463 CG LYS A 33 2.584 7.956 8.087 1.00 0.00 C ATOM 464 CD LYS A 33 2.529 8.733 9.392 1.00 0.00 C ATOM 465 CE LYS A 33 2.121 7.842 10.555 1.00 0.00 C ATOM 466 NZ LYS A 33 3.216 6.916 10.955 1.00 0.00 N ATOM 0 H LYS A 33 2.026 7.206 5.495 1.00 0.00 H new ATOM 0 HA LYS A 33 4.436 8.602 5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.909 9.492 7.410 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.429 9.359 6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.576 7.657 7.798 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.159 7.041 8.231 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.505 9.174 9.595 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.821 9.556 9.297 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.841 8.462 11.406 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.240 7.264 10.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.966 6.448 11.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.351 6.198 10.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.097 7.454 11.081 1.00 0.00 H new ATOM 480 N VAL A 34 4.623 5.859 6.977 1.00 0.00 N ATOM 481 CA VAL A 34 5.543 4.937 7.631 1.00 0.00 C ATOM 482 C VAL A 34 6.926 4.994 6.992 1.00 0.00 C ATOM 483 O VAL A 34 7.939 5.087 7.686 1.00 0.00 O ATOM 484 CB VAL A 34 5.022 3.489 7.573 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.025 2.534 8.203 1.00 0.00 C ATOM 486 CG2 VAL A 34 3.668 3.382 8.260 1.00 0.00 C ATOM 0 H VAL A 34 3.683 5.488 6.837 1.00 0.00 H new ATOM 0 HA VAL A 34 5.615 5.248 8.673 1.00 0.00 H new ATOM 0 HB VAL A 34 4.897 3.208 6.527 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.639 1.516 8.153 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.970 2.591 7.663 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.185 2.810 9.245 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.315 2.352 8.210 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.765 3.682 9.303 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.953 4.035 7.760 1.00 0.00 H new ATOM 496 N HIS A 35 6.961 4.938 5.665 1.00 0.00 N ATOM 497 CA HIS A 35 8.220 4.984 4.930 1.00 0.00 C ATOM 498 C HIS A 35 8.867 6.361 5.048 1.00 0.00 C ATOM 499 O HIS A 35 8.448 7.314 4.390 1.00 0.00 O ATOM 500 CB HIS A 35 7.990 4.640 3.459 1.00 0.00 C ATOM 501 CG HIS A 35 7.170 3.403 3.254 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.550 2.162 3.720 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.982 3.222 2.631 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.632 1.271 3.390 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.669 1.889 2.730 1.00 0.00 N ATOM 0 H HIS A 35 6.132 4.861 5.076 1.00 0.00 H new ATOM 0 HA HIS A 35 8.894 4.246 5.366 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.494 5.479 2.971 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.955 4.511 2.969 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.390 3.984 2.146 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.664 0.216 3.621 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.829 1.448 2.355 1.00 0.00 H new