USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=6 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= -1.24 USER MOD Set 1.2: A 18 CYS SG : rot -53:sc= 0.565 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -0.0165 USER MOD Set 1.4: A 31 HIS : no HD1:sc= 0.875 K(o=-0.59,f=-7.2!) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.778 K(o=-0.59,f=-5.4) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 150:sc= -0.53 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0942 K(o=-0.094,f=-1.2) USER MOD Single : A 24 SER OG : rot 9:sc= 1.03 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.39 K(o=-1.4,f=-4.5!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.265 X(o=-0.27,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -158:sc= -0.0662 (180deg=-0.462) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.642 -7.035 -1.694 1.00 0.00 N ATOM 103 CA LYS A 11 -6.744 -5.943 -1.339 1.00 0.00 C ATOM 104 C LYS A 11 -6.770 -4.849 -2.402 1.00 0.00 C ATOM 105 O LYS A 11 -5.898 -4.770 -3.267 1.00 0.00 O ATOM 106 CB LYS A 11 -5.316 -6.465 -1.164 1.00 0.00 C ATOM 107 CG LYS A 11 -5.121 -7.293 0.094 1.00 0.00 C ATOM 108 CD LYS A 11 -5.487 -8.750 -0.134 1.00 0.00 C ATOM 109 CE LYS A 11 -4.312 -9.540 -0.688 1.00 0.00 C ATOM 110 NZ LYS A 11 -4.461 -11.001 -0.443 1.00 0.00 N ATOM 0 HA LYS A 11 -7.086 -5.517 -0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.050 -7.069 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.629 -5.619 -1.142 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.083 -7.224 0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.734 -6.885 0.898 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.815 -9.195 0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.327 -8.811 -0.826 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.225 -9.358 -1.759 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.388 -9.187 -0.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.640 -11.504 -0.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.518 -11.177 0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.329 -11.343 -0.902 1.00 0.00 H new ATOM 124 N PRO A 12 -7.793 -3.984 -2.337 1.00 0.00 N ATOM 125 CA PRO A 12 -7.955 -2.878 -3.285 1.00 0.00 C ATOM 126 C PRO A 12 -6.899 -1.795 -3.099 1.00 0.00 C ATOM 127 O PRO A 12 -6.796 -0.869 -3.904 1.00 0.00 O ATOM 128 CB PRO A 12 -9.346 -2.330 -2.956 1.00 0.00 C ATOM 129 CG PRO A 12 -9.574 -2.705 -1.532 1.00 0.00 C ATOM 130 CD PRO A 12 -8.869 -4.018 -1.332 1.00 0.00 C ATOM 0 HA PRO A 12 -7.845 -3.208 -4.318 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.388 -1.249 -3.092 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.106 -2.763 -3.606 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.179 -1.943 -0.860 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.639 -2.797 -1.318 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.472 -4.111 -0.321 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.540 -4.862 -1.490 1.00 0.00 H new ATOM 138 N TYR A 13 -6.114 -1.916 -2.034 1.00 0.00 N ATOM 139 CA TYR A 13 -5.066 -0.946 -1.741 1.00 0.00 C ATOM 140 C TYR A 13 -3.754 -1.647 -1.402 1.00 0.00 C ATOM 141 O TYR A 13 -3.655 -2.354 -0.400 1.00 0.00 O ATOM 142 CB TYR A 13 -5.489 -0.042 -0.582 1.00 0.00 C ATOM 143 CG TYR A 13 -6.792 0.686 -0.825 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.033 1.338 -2.028 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.783 0.720 0.148 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.222 2.004 -2.254 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.975 1.382 -0.069 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.190 2.023 -1.272 1.00 0.00 C ATOM 149 OH TYR A 13 -10.376 2.684 -1.493 1.00 0.00 O ATOM 0 H TYR A 13 -6.184 -2.677 -1.359 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.911 -0.336 -2.631 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.582 -0.644 0.322 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.703 0.690 -0.398 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.278 1.324 -2.800 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.618 0.220 1.091 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.392 2.507 -3.194 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.735 1.398 0.698 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.093 2.246 -0.989 1.00 0.00 H new ATOM 159 N LYS A 14 -2.748 -1.444 -2.246 1.00 0.00 N ATOM 160 CA LYS A 14 -1.440 -2.053 -2.038 1.00 0.00 C ATOM 161 C LYS A 14 -0.368 -0.986 -1.839 1.00 0.00 C ATOM 162 O LYS A 14 -0.501 0.139 -2.320 1.00 0.00 O ATOM 163 CB LYS A 14 -1.074 -2.943 -3.228 1.00 0.00 C ATOM 164 CG LYS A 14 0.314 -3.553 -3.127 1.00 0.00 C ATOM 165 CD LYS A 14 0.464 -4.753 -4.047 1.00 0.00 C ATOM 166 CE LYS A 14 1.566 -5.687 -3.571 1.00 0.00 C ATOM 167 NZ LYS A 14 2.895 -5.303 -4.121 1.00 0.00 N ATOM 0 H LYS A 14 -2.814 -0.862 -3.081 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.491 -2.664 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.809 -3.744 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.138 -2.355 -4.144 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.062 -2.802 -3.382 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.505 -3.856 -2.098 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.480 -5.297 -4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.686 -4.412 -5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.607 -5.675 -2.482 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.331 -6.708 -3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.619 -5.964 -3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.864 -5.339 -5.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.132 -4.338 -3.815 1.00 0.00 H new ATOM 181 N CYS A 15 0.695 -1.347 -1.128 1.00 0.00 N ATOM 182 CA CYS A 15 1.791 -0.422 -0.866 1.00 0.00 C ATOM 183 C CYS A 15 3.079 -0.903 -1.527 1.00 0.00 C ATOM 184 O CYS A 15 3.903 -1.563 -0.895 1.00 0.00 O ATOM 185 CB CYS A 15 2.005 -0.265 0.641 1.00 0.00 C ATOM 186 SG CYS A 15 2.946 1.223 1.108 1.00 0.00 S ATOM 0 H CYS A 15 0.821 -2.275 -0.723 1.00 0.00 H new ATOM 0 HA CYS A 15 1.525 0.546 -1.291 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.033 -0.237 1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.528 -1.145 1.016 1.00 0.00 H new ATOM 0 HG CYS A 15 2.124 2.149 1.504 1.00 0.00 H new ATOM 191 N GLU A 16 3.245 -0.567 -2.803 1.00 0.00 N ATOM 192 CA GLU A 16 4.432 -0.966 -3.549 1.00 0.00 C ATOM 193 C GLU A 16 5.701 -0.640 -2.766 1.00 0.00 C ATOM 194 O GLU A 16 6.694 -1.365 -2.841 1.00 0.00 O ATOM 195 CB GLU A 16 4.465 -0.267 -4.909 1.00 0.00 C ATOM 196 CG GLU A 16 3.359 -0.714 -5.851 1.00 0.00 C ATOM 197 CD GLU A 16 3.650 -0.368 -7.298 1.00 0.00 C ATOM 198 OE1 GLU A 16 4.305 -1.181 -7.983 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.221 0.716 -7.746 1.00 0.00 O ATOM 0 H GLU A 16 2.573 -0.020 -3.341 1.00 0.00 H new ATOM 0 HA GLU A 16 4.388 -2.044 -3.704 1.00 0.00 H new ATOM 0 HB2 GLU A 16 4.388 0.810 -4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.430 -0.454 -5.381 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.222 -1.792 -5.759 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.421 -0.247 -5.551 1.00 0.00 H new ATOM 206 N LYS A 17 5.661 0.456 -2.016 1.00 0.00 N ATOM 207 CA LYS A 17 6.806 0.879 -1.218 1.00 0.00 C ATOM 208 C LYS A 17 7.418 -0.303 -0.474 1.00 0.00 C ATOM 209 O LYS A 17 8.633 -0.505 -0.501 1.00 0.00 O ATOM 210 CB LYS A 17 6.386 1.961 -0.221 1.00 0.00 C ATOM 211 CG LYS A 17 6.512 3.373 -0.766 1.00 0.00 C ATOM 212 CD LYS A 17 5.457 3.660 -1.822 1.00 0.00 C ATOM 213 CE LYS A 17 4.119 4.013 -1.191 1.00 0.00 C ATOM 214 NZ LYS A 17 3.199 4.659 -2.167 1.00 0.00 N ATOM 0 H LYS A 17 4.848 1.068 -1.944 1.00 0.00 H new ATOM 0 HA LYS A 17 7.557 1.288 -1.894 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.352 1.787 0.077 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.996 1.872 0.678 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.415 4.089 0.050 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.504 3.511 -1.195 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.790 4.482 -2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.338 2.788 -2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.654 3.110 -0.797 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.281 4.683 -0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.298 4.884 -1.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.632 5.535 -2.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.024 4.010 -2.961 1.00 0.00 H new ATOM 228 N CYS A 18 6.570 -1.083 0.188 1.00 0.00 N ATOM 229 CA CYS A 18 7.027 -2.246 0.939 1.00 0.00 C ATOM 230 C CYS A 18 6.521 -3.537 0.302 1.00 0.00 C ATOM 231 O CYS A 18 7.293 -4.460 0.047 1.00 0.00 O ATOM 232 CB CYS A 18 6.553 -2.160 2.391 1.00 0.00 C ATOM 233 SG CYS A 18 4.804 -1.682 2.575 1.00 0.00 S ATOM 0 H CYS A 18 5.562 -0.930 0.220 1.00 0.00 H new ATOM 0 HA CYS A 18 8.117 -2.255 0.920 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.707 -3.127 2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.174 -1.439 2.923 1.00 0.00 H new ATOM 0 HG CYS A 18 4.581 -0.587 1.910 1.00 0.00 H new ATOM 238 N GLY A 19 5.217 -3.594 0.048 1.00 0.00 N ATOM 239 CA GLY A 19 4.630 -4.775 -0.556 1.00 0.00 C ATOM 240 C GLY A 19 3.578 -5.416 0.327 1.00 0.00 C ATOM 241 O GLY A 19 3.491 -6.642 0.412 1.00 0.00 O ATOM 0 H GLY A 19 4.557 -2.843 0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.182 -4.506 -1.512 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.416 -5.501 -0.765 1.00 0.00 H new ATOM 245 N LYS A 20 2.777 -4.587 0.987 1.00 0.00 N ATOM 246 CA LYS A 20 1.725 -5.079 1.869 1.00 0.00 C ATOM 247 C LYS A 20 0.356 -4.587 1.411 1.00 0.00 C ATOM 248 O LYS A 20 0.221 -3.466 0.921 1.00 0.00 O ATOM 249 CB LYS A 20 1.986 -4.629 3.308 1.00 0.00 C ATOM 250 CG LYS A 20 1.181 -5.398 4.341 1.00 0.00 C ATOM 251 CD LYS A 20 1.817 -6.741 4.657 1.00 0.00 C ATOM 252 CE LYS A 20 1.380 -7.260 6.018 1.00 0.00 C ATOM 253 NZ LYS A 20 2.364 -8.220 6.589 1.00 0.00 N ATOM 0 H LYS A 20 2.836 -3.570 0.928 1.00 0.00 H new ATOM 0 HA LYS A 20 1.731 -6.168 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.047 -4.743 3.529 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.754 -3.568 3.396 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.102 -4.808 5.254 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.167 -5.552 3.972 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.545 -7.463 3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.903 -6.645 4.635 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.252 -6.421 6.702 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.409 -7.747 5.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.029 -8.550 7.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.467 -9.033 5.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.284 -7.748 6.701 1.00 0.00 H new ATOM 267 N GLY A 21 -0.658 -5.431 1.575 1.00 0.00 N ATOM 268 CA GLY A 21 -2.003 -5.063 1.175 1.00 0.00 C ATOM 269 C GLY A 21 -2.784 -4.411 2.298 1.00 0.00 C ATOM 270 O GLY A 21 -2.447 -4.569 3.472 1.00 0.00 O ATOM 0 H GLY A 21 -0.571 -6.364 1.978 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.952 -4.380 0.327 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.534 -5.952 0.836 1.00 0.00 H new ATOM 274 N TYR A 22 -3.831 -3.676 1.940 1.00 0.00 N ATOM 275 CA TYR A 22 -4.660 -2.995 2.927 1.00 0.00 C ATOM 276 C TYR A 22 -6.110 -2.915 2.459 1.00 0.00 C ATOM 277 O TYR A 22 -6.400 -2.384 1.388 1.00 0.00 O ATOM 278 CB TYR A 22 -4.121 -1.588 3.193 1.00 0.00 C ATOM 279 CG TYR A 22 -2.867 -1.571 4.038 1.00 0.00 C ATOM 280 CD1 TYR A 22 -1.612 -1.704 3.457 1.00 0.00 C ATOM 281 CD2 TYR A 22 -2.937 -1.419 5.417 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.464 -1.689 4.225 1.00 0.00 C ATOM 283 CE2 TYR A 22 -1.794 -1.401 6.193 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.560 -1.537 5.592 1.00 0.00 C ATOM 285 OH TYR A 22 0.581 -1.521 6.360 1.00 0.00 O ATOM 0 H TYR A 22 -4.126 -3.537 0.973 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.626 -3.571 3.852 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.914 -1.101 2.240 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.892 -1.000 3.690 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.533 -1.821 2.386 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.902 -1.313 5.891 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.504 -1.796 3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.866 -1.281 7.264 1.00 0.00 H new ATOM 0 HH TYR A 22 0.339 -1.405 7.303 1.00 0.00 H new ATOM 295 N ASN A 23 -7.017 -3.448 3.271 1.00 0.00 N ATOM 296 CA ASN A 23 -8.438 -3.439 2.941 1.00 0.00 C ATOM 297 C ASN A 23 -9.130 -2.225 3.554 1.00 0.00 C ATOM 298 O ASN A 23 -10.250 -2.323 4.055 1.00 0.00 O ATOM 299 CB ASN A 23 -9.106 -4.724 3.435 1.00 0.00 C ATOM 300 CG ASN A 23 -8.194 -5.930 3.322 1.00 0.00 C ATOM 301 OD1 ASN A 23 -7.707 -6.255 2.238 1.00 0.00 O ATOM 302 ND2 ASN A 23 -7.958 -6.600 4.443 1.00 0.00 N ATOM 0 H ASN A 23 -6.794 -3.891 4.162 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.534 -3.382 1.857 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.408 -4.597 4.474 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.014 -4.903 2.859 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.352 -7.420 4.429 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -8.383 -6.295 5.319 1.00 0.00 H new ATOM 309 N SER A 24 -8.456 -1.080 3.508 1.00 0.00 N ATOM 310 CA SER A 24 -9.004 0.153 4.061 1.00 0.00 C ATOM 311 C SER A 24 -8.282 1.371 3.493 1.00 0.00 C ATOM 312 O SER A 24 -7.091 1.570 3.734 1.00 0.00 O ATOM 313 CB SER A 24 -8.893 0.146 5.587 1.00 0.00 C ATOM 314 OG SER A 24 -9.886 -0.683 6.167 1.00 0.00 O ATOM 0 H SER A 24 -7.529 -0.981 3.093 1.00 0.00 H new ATOM 0 HA SER A 24 -10.056 0.212 3.781 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.904 -0.206 5.881 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.996 1.162 5.967 1.00 0.00 H new ATOM 0 HG SER A 24 -10.348 -1.183 5.462 1.00 0.00 H new ATOM 320 N LYS A 25 -9.012 2.184 2.738 1.00 0.00 N ATOM 321 CA LYS A 25 -8.445 3.384 2.135 1.00 0.00 C ATOM 322 C LYS A 25 -7.903 4.326 3.205 1.00 0.00 C ATOM 323 O LYS A 25 -7.066 5.185 2.924 1.00 0.00 O ATOM 324 CB LYS A 25 -9.501 4.105 1.293 1.00 0.00 C ATOM 325 CG LYS A 25 -10.546 4.832 2.121 1.00 0.00 C ATOM 326 CD LYS A 25 -11.723 3.929 2.450 1.00 0.00 C ATOM 327 CE LYS A 25 -12.857 4.706 3.103 1.00 0.00 C ATOM 328 NZ LYS A 25 -13.982 3.815 3.500 1.00 0.00 N ATOM 0 H LYS A 25 -9.999 2.034 2.529 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.620 3.081 1.490 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.005 4.822 0.639 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.999 3.379 0.651 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.093 5.193 3.045 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.899 5.708 1.576 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -12.084 3.454 1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.396 3.131 3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.480 5.229 3.982 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -13.222 5.466 2.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -14.734 4.381 3.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -14.358 3.335 2.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.640 3.105 4.179 1.00 0.00 H new ATOM 342 N PHE A 26 -8.384 4.159 4.433 1.00 0.00 N ATOM 343 CA PHE A 26 -7.947 4.995 5.545 1.00 0.00 C ATOM 344 C PHE A 26 -6.668 4.444 6.169 1.00 0.00 C ATOM 345 O PHE A 26 -5.701 5.175 6.376 1.00 0.00 O ATOM 346 CB PHE A 26 -9.047 5.086 6.605 1.00 0.00 C ATOM 347 CG PHE A 26 -8.544 5.510 7.955 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.017 4.580 8.837 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.599 6.839 8.343 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.554 4.967 10.080 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.137 7.232 9.585 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.615 6.295 10.455 1.00 0.00 C ATOM 0 H PHE A 26 -9.076 3.453 4.683 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.741 5.993 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.806 5.793 6.270 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.534 4.115 6.696 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.968 3.540 8.549 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.007 7.576 7.667 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.145 4.232 10.757 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.184 8.271 9.875 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.255 6.600 11.427 1.00 0.00 H new ATOM 362 N ASN A 27 -6.673 3.148 6.467 1.00 0.00 N ATOM 363 CA ASN A 27 -5.514 2.498 7.069 1.00 0.00 C ATOM 364 C ASN A 27 -4.261 2.736 6.232 1.00 0.00 C ATOM 365 O ASN A 27 -3.202 3.076 6.762 1.00 0.00 O ATOM 366 CB ASN A 27 -5.765 0.996 7.217 1.00 0.00 C ATOM 367 CG ASN A 27 -4.623 0.285 7.915 1.00 0.00 C ATOM 368 OD1 ASN A 27 -3.460 0.663 7.770 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.949 -0.752 8.678 1.00 0.00 N ATOM 0 H ASN A 27 -7.466 2.528 6.302 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.357 2.932 8.056 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.685 0.838 7.779 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.914 0.557 6.231 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.222 -1.270 9.172 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.926 -1.031 8.770 1.00 0.00 H new ATOM 376 N LEU A 28 -4.389 2.555 4.922 1.00 0.00 N ATOM 377 CA LEU A 28 -3.267 2.750 4.010 1.00 0.00 C ATOM 378 C LEU A 28 -2.689 4.155 4.150 1.00 0.00 C ATOM 379 O LEU A 28 -1.477 4.350 4.061 1.00 0.00 O ATOM 380 CB LEU A 28 -3.710 2.510 2.566 1.00 0.00 C ATOM 381 CG LEU A 28 -2.697 2.879 1.482 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.707 1.744 1.268 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.408 3.221 0.181 1.00 0.00 C ATOM 0 H LEU A 28 -5.258 2.274 4.468 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.491 2.030 4.270 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.962 1.455 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.624 3.077 2.389 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.145 3.759 1.813 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.994 2.025 0.493 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.174 1.546 2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.243 0.847 0.960 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.671 3.481 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.987 2.360 -0.154 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.076 4.067 0.343 1.00 0.00 H new ATOM 395 N ASP A 29 -3.565 5.129 4.371 1.00 0.00 N ATOM 396 CA ASP A 29 -3.142 6.516 4.527 1.00 0.00 C ATOM 397 C ASP A 29 -2.075 6.640 5.611 1.00 0.00 C ATOM 398 O ASP A 29 -0.940 7.029 5.337 1.00 0.00 O ATOM 399 CB ASP A 29 -4.341 7.402 4.870 1.00 0.00 C ATOM 400 CG ASP A 29 -4.132 8.845 4.455 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.408 9.078 3.464 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.692 9.741 5.121 1.00 0.00 O ATOM 0 H ASP A 29 -4.572 4.984 4.446 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.714 6.848 3.581 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -5.231 7.011 4.377 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.526 7.359 5.943 1.00 0.00 H new ATOM 407 N MET A 30 -2.449 6.309 6.843 1.00 0.00 N ATOM 408 CA MET A 30 -1.524 6.384 7.968 1.00 0.00 C ATOM 409 C MET A 30 -0.228 5.644 7.655 1.00 0.00 C ATOM 410 O MET A 30 0.855 6.069 8.061 1.00 0.00 O ATOM 411 CB MET A 30 -2.169 5.798 9.225 1.00 0.00 C ATOM 412 CG MET A 30 -3.074 6.777 9.956 1.00 0.00 C ATOM 413 SD MET A 30 -4.033 5.992 11.265 1.00 0.00 S ATOM 414 CE MET A 30 -2.777 5.782 12.525 1.00 0.00 C ATOM 0 H MET A 30 -3.385 5.987 7.087 1.00 0.00 H new ATOM 0 HA MET A 30 -1.289 7.434 8.145 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.748 4.917 8.949 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.385 5.464 9.904 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.468 7.576 10.384 1.00 0.00 H new ATOM 0 HG3 MET A 30 -3.754 7.241 9.241 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.217 5.307 13.402 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.974 5.155 12.137 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.375 6.756 12.804 1.00 0.00 H new ATOM 424 N HIS A 31 -0.344 4.534 6.933 1.00 0.00 N ATOM 425 CA HIS A 31 0.820 3.734 6.567 1.00 0.00 C ATOM 426 C HIS A 31 1.687 4.471 5.550 1.00 0.00 C ATOM 427 O HIS A 31 2.914 4.414 5.611 1.00 0.00 O ATOM 428 CB HIS A 31 0.380 2.386 5.997 1.00 0.00 C ATOM 429 CG HIS A 31 1.522 1.495 5.615 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.295 0.825 6.539 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.020 1.165 4.400 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.220 0.122 5.910 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.074 0.311 4.611 1.00 0.00 N ATOM 0 H HIS A 31 -1.232 4.168 6.590 1.00 0.00 H new ATOM 0 HA HIS A 31 1.411 3.564 7.467 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.239 1.874 6.734 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.245 2.558 5.120 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.656 1.509 3.443 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.968 -0.501 6.378 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.651 -0.109 3.882 1.00 0.00 H new ATOM 441 N GLN A 32 1.039 5.161 4.617 1.00 0.00 N ATOM 442 CA GLN A 32 1.751 5.908 3.587 1.00 0.00 C ATOM 443 C GLN A 32 2.733 6.894 4.210 1.00 0.00 C ATOM 444 O GLN A 32 3.746 7.245 3.604 1.00 0.00 O ATOM 445 CB GLN A 32 0.761 6.653 2.690 1.00 0.00 C ATOM 446 CG GLN A 32 0.077 5.762 1.666 1.00 0.00 C ATOM 447 CD GLN A 32 -0.890 6.525 0.782 1.00 0.00 C ATOM 448 OE1 GLN A 32 -0.479 7.250 -0.125 1.00 0.00 O ATOM 449 NE2 GLN A 32 -2.182 6.365 1.041 1.00 0.00 N ATOM 0 H GLN A 32 0.023 5.218 4.553 1.00 0.00 H new ATOM 0 HA GLN A 32 2.313 5.197 2.982 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.002 7.124 3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.287 7.453 2.169 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.833 5.284 1.043 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.460 4.966 2.183 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.478 5.754 1.803 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.879 6.853 0.478 1.00 0.00 H new ATOM 458 N LYS A 33 2.427 7.338 5.424 1.00 0.00 N ATOM 459 CA LYS A 33 3.283 8.284 6.132 1.00 0.00 C ATOM 460 C LYS A 33 4.422 7.560 6.843 1.00 0.00 C ATOM 461 O LYS A 33 4.825 7.944 7.941 1.00 0.00 O ATOM 462 CB LYS A 33 2.463 9.086 7.145 1.00 0.00 C ATOM 463 CG LYS A 33 1.532 10.102 6.506 1.00 0.00 C ATOM 464 CD LYS A 33 0.907 11.017 7.546 1.00 0.00 C ATOM 465 CE LYS A 33 -0.255 10.341 8.257 1.00 0.00 C ATOM 466 NZ LYS A 33 -1.383 10.054 7.327 1.00 0.00 N ATOM 0 H LYS A 33 1.592 7.058 5.939 1.00 0.00 H new ATOM 0 HA LYS A 33 3.712 8.967 5.399 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.874 8.397 7.750 1.00 0.00 H new ATOM 0 HB3 LYS A 33 3.143 9.604 7.822 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.086 10.699 5.781 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.746 9.582 5.958 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.662 11.308 8.276 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.559 11.931 7.065 1.00 0.00 H new ATOM 0 HE2 LYS A 33 0.088 9.411 8.710 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -0.606 10.980 9.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -2.264 9.951 7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.483 10.838 6.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.191 9.173 6.809 1.00 0.00 H new ATOM 480 N VAL A 34 4.938 6.512 6.209 1.00 0.00 N ATOM 481 CA VAL A 34 6.033 5.737 6.780 1.00 0.00 C ATOM 482 C VAL A 34 7.230 5.699 5.837 1.00 0.00 C ATOM 483 O VAL A 34 8.380 5.738 6.274 1.00 0.00 O ATOM 484 CB VAL A 34 5.595 4.294 7.094 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.800 3.432 7.438 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.579 4.280 8.226 1.00 0.00 C ATOM 0 H VAL A 34 4.615 6.180 5.300 1.00 0.00 H new ATOM 0 HA VAL A 34 6.321 6.232 7.708 1.00 0.00 H new ATOM 0 HB VAL A 34 5.121 3.876 6.206 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.470 2.416 7.657 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.489 3.416 6.593 1.00 0.00 H new ATOM 0 HG13 VAL A 34 7.306 3.845 8.311 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.281 3.253 8.434 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.024 4.717 9.120 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.703 4.860 7.936 1.00 0.00 H new ATOM 496 N HIS A 35 6.952 5.623 4.539 1.00 0.00 N ATOM 497 CA HIS A 35 8.006 5.582 3.532 1.00 0.00 C ATOM 498 C HIS A 35 8.357 6.987 3.054 1.00 0.00 C ATOM 499 O HIS A 35 8.713 7.190 1.893 1.00 0.00 O ATOM 500 CB HIS A 35 7.574 4.720 2.346 1.00 0.00 C ATOM 501 CG HIS A 35 6.852 3.470 2.745 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.502 2.315 3.126 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.528 3.198 2.823 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.609 1.386 3.419 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.404 1.897 3.243 1.00 0.00 N ATOM 0 H HIS A 35 6.006 5.589 4.160 1.00 0.00 H new ATOM 0 HA HIS A 35 8.892 5.141 3.988 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.929 5.310 1.695 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.455 4.451 1.763 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.720 3.878 2.597 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.827 0.380 3.747 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.524 1.405 3.395 1.00 0.00 H new