USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 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 Single : A 11 LYS NZ :NH3+ 144:sc= 0.122 (180deg=-1.56) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.31! C(o=-1.3!,f=-5.9!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.417 X(o=-0.42,f=-0.026) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.124) USER MOD Single : A 29 CYS SG : rot -4:sc= 0.982 USER MOD Single : A 32 ASN : amide:sc= -0.912 K(o=-0.91,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 102 N GLY A 7 21.293 -2.360 -4.197 1.00 0.00 N ATOM 103 CA GLY A 7 21.926 -2.172 -2.895 1.00 0.00 C ATOM 104 C GLY A 7 21.624 -0.796 -2.310 1.00 0.00 C ATOM 105 O GLY A 7 20.979 0.024 -2.963 1.00 0.00 O ATOM 0 HA2 GLY A 7 21.579 -2.943 -2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 23.004 -2.296 -2.994 1.00 0.00 H new ATOM 109 N ARG A 8 22.294 -0.464 -1.207 1.00 0.00 N ATOM 110 CA ARG A 8 22.180 0.866 -0.613 1.00 0.00 C ATOM 111 C ARG A 8 23.545 1.398 -0.184 1.00 0.00 C ATOM 112 O ARG A 8 24.534 0.666 -0.219 1.00 0.00 O ATOM 113 CB ARG A 8 21.247 0.827 0.602 1.00 0.00 C ATOM 114 CG ARG A 8 21.724 -0.213 1.623 1.00 0.00 C ATOM 115 CD ARG A 8 21.238 0.163 3.025 1.00 0.00 C ATOM 116 NE ARG A 8 19.781 0.098 3.098 1.00 0.00 N ATOM 117 CZ ARG A 8 19.075 0.989 3.789 1.00 0.00 C ATOM 118 NH1 ARG A 8 19.128 0.998 5.093 1.00 0.00 N ATOM 119 NH2 ARG A 8 18.416 1.922 3.159 1.00 0.00 N ATOM 0 H ARG A 8 22.920 -1.096 -0.708 1.00 0.00 H new ATOM 0 HA ARG A 8 21.768 1.533 -1.370 1.00 0.00 H new ATOM 0 HB2 ARG A 8 21.210 1.811 1.069 1.00 0.00 H new ATOM 0 HB3 ARG A 8 20.233 0.589 0.280 1.00 0.00 H new ATOM 0 HG2 ARG A 8 21.347 -1.199 1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 8 22.812 -0.273 1.611 1.00 0.00 H new ATOM 0 HD2 ARG A 8 21.675 -0.512 3.761 1.00 0.00 H new ATOM 0 HD3 ARG A 8 21.576 1.169 3.275 1.00 0.00 H new ATOM 0 HE ARG A 8 19.292 -0.650 2.606 1.00 0.00 H new ATOM 0 HH11 ARG A 8 19.712 0.321 5.584 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.586 1.682 5.621 1.00 0.00 H new ATOM 0 HH21 ARG A 8 18.443 1.966 2.140 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.873 2.607 3.685 1.00 0.00 H new ATOM 133 N CYS A 9 23.569 2.620 0.346 1.00 0.00 N ATOM 134 CA CYS A 9 24.780 3.191 0.934 1.00 0.00 C ATOM 135 C CYS A 9 24.660 3.225 2.457 1.00 0.00 C ATOM 136 O CYS A 9 23.790 3.908 2.999 1.00 0.00 O ATOM 137 CB CYS A 9 25.015 4.608 0.396 1.00 0.00 C ATOM 138 SG CYS A 9 25.900 4.542 -1.183 1.00 0.00 S ATOM 0 H CYS A 9 22.758 3.237 0.380 1.00 0.00 H new ATOM 0 HA CYS A 9 25.629 2.565 0.659 1.00 0.00 H new ATOM 0 HB2 CYS A 9 24.060 5.117 0.265 1.00 0.00 H new ATOM 0 HB3 CYS A 9 25.589 5.188 1.118 1.00 0.00 H new ATOM 143 N ARG A 10 25.644 2.640 3.136 1.00 0.00 N ATOM 144 CA ARG A 10 25.751 2.736 4.589 1.00 0.00 C ATOM 145 C ARG A 10 27.166 2.362 5.027 1.00 0.00 C ATOM 146 O ARG A 10 27.836 1.581 4.351 1.00 0.00 O ATOM 147 CB ARG A 10 24.707 1.814 5.238 1.00 0.00 C ATOM 148 CG ARG A 10 23.561 2.611 5.871 1.00 0.00 C ATOM 149 CD ARG A 10 23.989 3.129 7.246 1.00 0.00 C ATOM 150 NE ARG A 10 24.147 2.015 8.175 1.00 0.00 N ATOM 151 CZ ARG A 10 24.054 2.193 9.488 1.00 0.00 C ATOM 152 NH1 ARG A 10 25.104 2.024 10.245 1.00 0.00 N ATOM 153 NH2 ARG A 10 22.893 2.430 10.033 1.00 0.00 N ATOM 0 H ARG A 10 26.384 2.091 2.699 1.00 0.00 H new ATOM 0 HA ARG A 10 25.556 3.759 4.910 1.00 0.00 H new ATOM 0 HB2 ARG A 10 24.306 1.134 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 10 25.187 1.200 6.000 1.00 0.00 H new ATOM 0 HG2 ARG A 10 23.287 3.446 5.226 1.00 0.00 H new ATOM 0 HG3 ARG A 10 22.677 1.980 5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 10 24.927 3.677 7.161 1.00 0.00 H new ATOM 0 HD3 ARG A 10 23.245 3.828 7.628 1.00 0.00 H new ATOM 0 HE ARG A 10 24.333 1.081 7.809 1.00 0.00 H new ATOM 0 HH11 ARG A 10 25.995 1.755 9.828 1.00 0.00 H new ATOM 0 HH12 ARG A 10 25.033 2.161 11.253 1.00 0.00 H new ATOM 0 HH21 ARG A 10 22.057 2.479 9.451 1.00 0.00 H new ATOM 0 HH22 ARG A 10 22.821 2.567 11.041 1.00 0.00 H new ATOM 167 N LYS A 11 27.585 2.827 6.201 1.00 0.00 N ATOM 168 CA LYS A 11 28.863 2.396 6.760 1.00 0.00 C ATOM 169 C LYS A 11 28.863 0.884 6.955 1.00 0.00 C ATOM 170 O LYS A 11 29.908 0.277 7.190 1.00 0.00 O ATOM 171 CB LYS A 11 29.142 3.079 8.103 1.00 0.00 C ATOM 172 CG LYS A 11 29.627 4.513 7.884 1.00 0.00 C ATOM 173 CD LYS A 11 30.101 5.109 9.212 1.00 0.00 C ATOM 174 CE LYS A 11 30.824 6.433 8.951 1.00 0.00 C ATOM 175 NZ LYS A 11 29.873 7.418 8.363 1.00 0.00 N ATOM 0 H LYS A 11 27.068 3.492 6.776 1.00 0.00 H new ATOM 0 HA LYS A 11 29.647 2.680 6.057 1.00 0.00 H new ATOM 0 HB2 LYS A 11 28.237 3.084 8.710 1.00 0.00 H new ATOM 0 HB3 LYS A 11 29.894 2.515 8.655 1.00 0.00 H new ATOM 0 HG2 LYS A 11 30.441 4.525 7.159 1.00 0.00 H new ATOM 0 HG3 LYS A 11 28.822 5.120 7.469 1.00 0.00 H new ATOM 0 HD2 LYS A 11 29.250 5.272 9.874 1.00 0.00 H new ATOM 0 HD3 LYS A 11 30.769 4.412 9.718 1.00 0.00 H new ATOM 0 HE2 LYS A 11 31.237 6.823 9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 11 31.662 6.273 8.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 30.091 8.369 8.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 29.963 7.412 7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 28.900 7.162 8.628 1.00 0.00 H new ATOM 189 N LYS A 12 27.673 0.295 6.905 1.00 0.00 N ATOM 190 CA LYS A 12 27.515 -1.150 7.028 1.00 0.00 C ATOM 191 C LYS A 12 26.649 -1.655 5.879 1.00 0.00 C ATOM 192 O LYS A 12 26.212 -0.871 5.036 1.00 0.00 O ATOM 193 CB LYS A 12 26.862 -1.464 8.378 1.00 0.00 C ATOM 194 CG LYS A 12 27.295 -2.841 8.886 1.00 0.00 C ATOM 195 CD LYS A 12 26.723 -3.068 10.287 1.00 0.00 C ATOM 196 CE LYS A 12 27.141 -4.447 10.802 1.00 0.00 C ATOM 197 NZ LYS A 12 26.276 -4.822 11.956 1.00 0.00 N ATOM 0 H LYS A 12 26.797 0.801 6.779 1.00 0.00 H new ATOM 0 HA LYS A 12 28.484 -1.647 6.981 1.00 0.00 H new ATOM 0 HB2 LYS A 12 27.137 -0.700 9.106 1.00 0.00 H new ATOM 0 HB3 LYS A 12 25.777 -1.433 8.278 1.00 0.00 H new ATOM 0 HG2 LYS A 12 26.944 -3.618 8.207 1.00 0.00 H new ATOM 0 HG3 LYS A 12 28.383 -2.907 8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 12 27.080 -2.293 10.965 1.00 0.00 H new ATOM 0 HD3 LYS A 12 25.636 -2.993 10.262 1.00 0.00 H new ATOM 0 HE2 LYS A 12 27.050 -5.188 10.008 1.00 0.00 H new ATOM 0 HE3 LYS A 12 28.188 -4.433 11.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 26.556 -5.759 12.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 26.385 -4.119 12.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 25.282 -4.850 11.650 1.00 0.00 H new ATOM 211 N CYS A 13 26.526 -2.973 5.762 1.00 0.00 N ATOM 212 CA CYS A 13 25.752 -3.573 4.680 1.00 0.00 C ATOM 213 C CYS A 13 24.442 -4.135 5.213 1.00 0.00 C ATOM 214 O CYS A 13 24.425 -4.874 6.198 1.00 0.00 O ATOM 215 CB CYS A 13 26.569 -4.691 4.029 1.00 0.00 C ATOM 216 SG CYS A 13 28.156 -4.009 3.489 1.00 0.00 S ATOM 0 H CYS A 13 26.951 -3.645 6.401 1.00 0.00 H new ATOM 0 HA CYS A 13 25.526 -2.807 3.939 1.00 0.00 H new ATOM 0 HB2 CYS A 13 26.728 -5.504 4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 13 26.028 -5.109 3.180 1.00 0.00 H new ATOM 221 N LYS A 14 23.345 -3.684 4.612 1.00 0.00 N ATOM 222 CA LYS A 14 22.015 -4.108 5.033 1.00 0.00 C ATOM 223 C LYS A 14 21.994 -5.611 5.289 1.00 0.00 C ATOM 224 O LYS A 14 22.976 -6.307 5.037 1.00 0.00 O ATOM 225 CB LYS A 14 20.991 -3.690 3.971 1.00 0.00 C ATOM 226 CG LYS A 14 19.690 -4.486 4.107 1.00 0.00 C ATOM 227 CD LYS A 14 18.616 -3.867 3.212 1.00 0.00 C ATOM 228 CE LYS A 14 17.339 -4.712 3.256 1.00 0.00 C ATOM 229 NZ LYS A 14 17.469 -5.844 2.296 1.00 0.00 N ATOM 0 H LYS A 14 23.351 -3.026 3.833 1.00 0.00 H new ATOM 0 HA LYS A 14 21.749 -3.621 5.971 1.00 0.00 H new ATOM 0 HB2 LYS A 14 20.780 -2.625 4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 14 21.411 -3.844 2.977 1.00 0.00 H new ATOM 0 HG2 LYS A 14 19.857 -5.526 3.826 1.00 0.00 H new ATOM 0 HG3 LYS A 14 19.358 -4.485 5.145 1.00 0.00 H new ATOM 0 HD2 LYS A 14 18.400 -2.851 3.541 1.00 0.00 H new ATOM 0 HD3 LYS A 14 18.981 -3.799 2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 14 17.174 -5.091 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 14 16.474 -4.100 3.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 16.605 -6.422 2.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 17.608 -5.470 1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 18.286 -6.431 2.560 1.00 0.00 H new ATOM 243 N GLU A 15 20.935 -6.075 5.940 1.00 0.00 N ATOM 244 CA GLU A 15 20.824 -7.485 6.298 1.00 0.00 C ATOM 245 C GLU A 15 21.402 -8.386 5.211 1.00 0.00 C ATOM 246 O GLU A 15 20.912 -8.410 4.082 1.00 0.00 O ATOM 247 CB GLU A 15 19.351 -7.839 6.512 1.00 0.00 C ATOM 248 CG GLU A 15 18.782 -7.040 7.688 1.00 0.00 C ATOM 249 CD GLU A 15 18.437 -5.620 7.251 1.00 0.00 C ATOM 250 OE1 GLU A 15 19.228 -4.731 7.519 1.00 0.00 O ATOM 251 OE2 GLU A 15 17.380 -5.440 6.667 1.00 0.00 O ATOM 0 H GLU A 15 20.144 -5.500 6.230 1.00 0.00 H new ATOM 0 HA GLU A 15 21.393 -7.647 7.214 1.00 0.00 H new ATOM 0 HB2 GLU A 15 18.782 -7.624 5.607 1.00 0.00 H new ATOM 0 HB3 GLU A 15 19.250 -8.907 6.705 1.00 0.00 H new ATOM 0 HG2 GLU A 15 17.891 -7.535 8.074 1.00 0.00 H new ATOM 0 HG3 GLU A 15 19.508 -7.011 8.501 1.00 0.00 H new ATOM 258 N ASN A 16 22.524 -9.024 5.530 1.00 0.00 N ATOM 259 CA ASN A 16 23.139 -9.992 4.630 1.00 0.00 C ATOM 260 C ASN A 16 23.482 -9.349 3.289 1.00 0.00 C ATOM 261 O ASN A 16 23.103 -9.861 2.237 1.00 0.00 O ATOM 262 CB ASN A 16 22.196 -11.173 4.388 1.00 0.00 C ATOM 263 CG ASN A 16 21.571 -11.621 5.704 1.00 0.00 C ATOM 264 OD1 ASN A 16 21.882 -11.069 6.760 1.00 0.00 O ATOM 265 ND2 ASN A 16 20.747 -12.633 5.715 1.00 0.00 N ATOM 0 H ASN A 16 23.026 -8.887 6.407 1.00 0.00 H new ATOM 0 HA ASN A 16 24.055 -10.345 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 16 21.415 -10.886 3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 16 22.744 -12.000 3.936 1.00 0.00 H new ATOM 0 HD21 ASN A 16 20.361 -12.967 6.598 1.00 0.00 H new ATOM 0 HD22 ASN A 16 20.489 -13.090 4.840 1.00 0.00 H new ATOM 272 N GLU A 17 24.238 -8.256 3.332 1.00 0.00 N ATOM 273 CA GLU A 17 24.606 -7.536 2.117 1.00 0.00 C ATOM 274 C GLU A 17 26.118 -7.372 2.005 1.00 0.00 C ATOM 275 O GLU A 17 26.826 -7.331 3.010 1.00 0.00 O ATOM 276 CB GLU A 17 23.927 -6.160 2.115 1.00 0.00 C ATOM 277 CG GLU A 17 22.419 -6.264 1.856 1.00 0.00 C ATOM 278 CD GLU A 17 21.943 -5.248 0.820 1.00 0.00 C ATOM 279 OE1 GLU A 17 20.805 -4.821 0.925 1.00 0.00 O ATOM 280 OE2 GLU A 17 22.710 -4.917 -0.071 1.00 0.00 O ATOM 0 H GLU A 17 24.607 -7.850 4.192 1.00 0.00 H new ATOM 0 HA GLU A 17 24.269 -8.116 1.257 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.097 -5.670 3.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.384 -5.531 1.351 1.00 0.00 H new ATOM 0 HG2 GLU A 17 22.179 -7.270 1.513 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.879 -6.108 2.790 1.00 0.00 H new ATOM 287 N LYS A 18 26.613 -7.436 0.772 1.00 0.00 N ATOM 288 CA LYS A 18 28.048 -7.499 0.520 1.00 0.00 C ATOM 289 C LYS A 18 28.600 -6.085 0.348 1.00 0.00 C ATOM 290 O LYS A 18 27.997 -5.317 -0.399 1.00 0.00 O ATOM 291 CB LYS A 18 28.330 -8.332 -0.737 1.00 0.00 C ATOM 292 CG LYS A 18 27.242 -9.395 -0.943 1.00 0.00 C ATOM 293 CD LYS A 18 27.838 -10.670 -1.549 1.00 0.00 C ATOM 294 CE LYS A 18 26.768 -11.447 -2.321 1.00 0.00 C ATOM 295 NZ LYS A 18 27.229 -12.849 -2.526 1.00 0.00 N ATOM 0 H LYS A 18 26.038 -7.446 -0.071 1.00 0.00 H new ATOM 0 HA LYS A 18 28.539 -7.975 1.369 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.376 -7.679 -1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 18 29.303 -8.814 -0.648 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.768 -9.627 0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.464 -9.004 -1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.661 -10.413 -2.216 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.252 -11.296 -0.759 1.00 0.00 H new ATOM 0 HE2 LYS A 18 25.827 -11.438 -1.770 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.579 -10.970 -3.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 26.504 -13.380 -3.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.116 -12.847 -3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 27.388 -13.300 -1.603 1.00 0.00 H new ATOM 309 N PRO A 19 29.660 -5.682 1.004 1.00 0.00 N ATOM 310 CA PRO A 19 30.225 -4.318 0.786 1.00 0.00 C ATOM 311 C PRO A 19 30.703 -4.114 -0.649 1.00 0.00 C ATOM 312 O PRO A 19 31.684 -4.739 -1.053 1.00 0.00 O ATOM 313 CB PRO A 19 31.392 -4.210 1.777 1.00 0.00 C ATOM 314 CG PRO A 19 31.337 -5.438 2.626 1.00 0.00 C ATOM 315 CD PRO A 19 30.590 -6.495 1.810 1.00 0.00 C ATOM 0 HA PRO A 19 29.471 -3.548 0.947 1.00 0.00 H new ATOM 0 HB2 PRO A 19 32.344 -4.144 1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 19 31.302 -3.311 2.387 1.00 0.00 H new ATOM 0 HG2 PRO A 19 32.340 -5.780 2.879 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.822 -5.238 3.566 1.00 0.00 H new ATOM 0 HD2 PRO A 19 31.267 -7.077 1.184 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.061 -7.201 2.450 1.00 0.00 H new ATOM 323 N ILE A 20 30.241 -3.043 -1.291 1.00 0.00 N ATOM 324 CA ILE A 20 30.841 -2.616 -2.553 1.00 0.00 C ATOM 325 C ILE A 20 30.859 -1.099 -2.720 1.00 0.00 C ATOM 326 O ILE A 20 30.412 -0.342 -1.859 1.00 0.00 O ATOM 327 CB ILE A 20 30.190 -3.301 -3.764 1.00 0.00 C ATOM 328 CG1 ILE A 20 28.981 -2.559 -4.354 1.00 0.00 C ATOM 329 CG2 ILE A 20 29.716 -4.703 -3.376 1.00 0.00 C ATOM 330 CD1 ILE A 20 28.779 -2.991 -5.808 1.00 0.00 C ATOM 0 H ILE A 20 29.467 -2.464 -0.966 1.00 0.00 H new ATOM 0 HA ILE A 20 31.881 -2.939 -2.510 1.00 0.00 H new ATOM 0 HB ILE A 20 30.969 -3.316 -4.526 1.00 0.00 H new ATOM 0 HG12 ILE A 20 28.086 -2.777 -3.771 1.00 0.00 H new ATOM 0 HG13 ILE A 20 29.141 -1.482 -4.302 1.00 0.00 H new ATOM 0 HG21 ILE A 20 29.255 -5.183 -4.239 1.00 0.00 H new ATOM 0 HG22 ILE A 20 30.568 -5.296 -3.043 1.00 0.00 H new ATOM 0 HG23 ILE A 20 28.987 -4.630 -2.569 1.00 0.00 H new ATOM 0 HD11 ILE A 20 27.921 -2.465 -6.228 1.00 0.00 H new ATOM 0 HD12 ILE A 20 29.671 -2.750 -6.386 1.00 0.00 H new ATOM 0 HD13 ILE A 20 28.600 -4.066 -5.847 1.00 0.00 H new ATOM 342 N GLY A 21 31.302 -0.701 -3.909 1.00 0.00 N ATOM 343 CA GLY A 21 31.268 0.691 -4.345 1.00 0.00 C ATOM 344 C GLY A 21 31.568 1.654 -3.202 1.00 0.00 C ATOM 345 O GLY A 21 32.113 1.245 -2.178 1.00 0.00 O ATOM 0 H GLY A 21 31.697 -1.339 -4.601 1.00 0.00 H new ATOM 0 HA2 GLY A 21 31.995 0.839 -5.144 1.00 0.00 H new ATOM 0 HA3 GLY A 21 30.286 0.917 -4.761 1.00 0.00 H new ATOM 349 N TYR A 22 31.471 2.947 -3.496 1.00 0.00 N ATOM 350 CA TYR A 22 31.888 3.981 -2.554 1.00 0.00 C ATOM 351 C TYR A 22 30.798 5.041 -2.424 1.00 0.00 C ATOM 352 O TYR A 22 29.854 5.067 -3.214 1.00 0.00 O ATOM 353 CB TYR A 22 33.197 4.617 -3.040 1.00 0.00 C ATOM 354 CG TYR A 22 34.027 5.090 -1.868 1.00 0.00 C ATOM 355 CD1 TYR A 22 33.837 6.370 -1.336 1.00 0.00 C ATOM 356 CD2 TYR A 22 34.974 4.228 -1.302 1.00 0.00 C ATOM 357 CE1 TYR A 22 34.569 6.776 -0.216 1.00 0.00 C ATOM 358 CE2 TYR A 22 35.735 4.647 -0.205 1.00 0.00 C ATOM 359 CZ TYR A 22 35.517 5.914 0.349 1.00 0.00 C ATOM 360 OH TYR A 22 36.263 6.329 1.433 1.00 0.00 O ATOM 0 H TYR A 22 31.107 3.304 -4.379 1.00 0.00 H new ATOM 0 HA TYR A 22 32.052 3.533 -1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 22 33.764 3.893 -3.625 1.00 0.00 H new ATOM 0 HB3 TYR A 22 32.977 5.457 -3.699 1.00 0.00 H new ATOM 0 HD1 TYR A 22 33.126 7.044 -1.790 1.00 0.00 H new ATOM 0 HD2 TYR A 22 35.117 3.239 -1.712 1.00 0.00 H new ATOM 0 HE1 TYR A 22 34.403 7.753 0.213 1.00 0.00 H new ATOM 0 HE2 TYR A 22 36.488 3.995 0.213 1.00 0.00 H new ATOM 0 HH TYR A 22 36.873 5.612 1.704 1.00 0.00 H new ATOM 370 N CYS A 23 30.808 5.741 -1.294 1.00 0.00 N ATOM 371 CA CYS A 23 29.731 6.658 -0.941 1.00 0.00 C ATOM 372 C CYS A 23 30.268 7.688 0.053 1.00 0.00 C ATOM 373 O CYS A 23 31.482 7.825 0.202 1.00 0.00 O ATOM 374 CB CYS A 23 28.539 5.875 -0.372 1.00 0.00 C ATOM 375 SG CYS A 23 27.003 6.236 -1.264 1.00 0.00 S ATOM 0 H CYS A 23 31.556 5.689 -0.603 1.00 0.00 H new ATOM 0 HA CYS A 23 29.375 7.186 -1.825 1.00 0.00 H new ATOM 0 HB2 CYS A 23 28.748 4.807 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 23 28.413 6.122 0.682 1.00 0.00 H new ATOM 380 N ARG A 24 29.387 8.553 0.551 1.00 0.00 N ATOM 381 CA ARG A 24 29.804 9.715 1.330 1.00 0.00 C ATOM 382 C ARG A 24 30.193 9.312 2.747 1.00 0.00 C ATOM 383 O ARG A 24 30.213 8.119 3.041 1.00 0.00 O ATOM 384 CB ARG A 24 28.654 10.719 1.427 1.00 0.00 C ATOM 385 CG ARG A 24 28.250 11.204 0.034 1.00 0.00 C ATOM 386 CD ARG A 24 27.168 12.275 0.181 1.00 0.00 C ATOM 387 NE ARG A 24 25.980 11.702 0.806 1.00 0.00 N ATOM 388 CZ ARG A 24 25.329 12.328 1.783 1.00 0.00 C ATOM 389 NH1 ARG A 24 25.988 12.823 2.796 1.00 0.00 N ATOM 390 NH2 ARG A 24 24.029 12.442 1.733 1.00 0.00 N ATOM 0 H ARG A 24 28.378 8.470 0.428 1.00 0.00 H new ATOM 0 HA ARG A 24 30.662 10.159 0.825 1.00 0.00 H new ATOM 0 HB2 ARG A 24 27.799 10.256 1.920 1.00 0.00 H new ATOM 0 HB3 ARG A 24 28.955 11.568 2.041 1.00 0.00 H new ATOM 0 HG2 ARG A 24 29.115 11.611 -0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 24 27.878 10.371 -0.563 1.00 0.00 H new ATOM 0 HD2 ARG A 24 27.543 13.102 0.784 1.00 0.00 H new ATOM 0 HD3 ARG A 24 26.913 12.683 -0.797 1.00 0.00 H new ATOM 0 HE ARG A 24 25.639 10.796 0.485 1.00 0.00 H new ATOM 0 HH11 ARG A 24 27.003 12.730 2.839 1.00 0.00 H new ATOM 0 HH12 ARG A 24 25.488 13.303 3.544 1.00 0.00 H new ATOM 0 HH21 ARG A 24 23.513 12.051 0.945 1.00 0.00 H new ATOM 0 HH22 ARG A 24 23.530 12.922 2.482 1.00 0.00 H new ATOM 404 N ASN A 25 30.909 10.226 3.397 1.00 0.00 N ATOM 405 CA ASN A 25 31.320 10.076 4.790 1.00 0.00 C ATOM 406 C ASN A 25 31.539 8.616 5.172 1.00 0.00 C ATOM 407 O ASN A 25 31.147 8.200 6.263 1.00 0.00 O ATOM 408 CB ASN A 25 30.267 10.683 5.722 1.00 0.00 C ATOM 409 CG ASN A 25 29.660 11.939 5.105 1.00 0.00 C ATOM 410 OD1 ASN A 25 28.465 12.190 5.269 1.00 0.00 O ATOM 411 ND2 ASN A 25 30.430 12.800 4.498 1.00 0.00 N ATOM 0 H ASN A 25 31.222 11.097 2.969 1.00 0.00 H new ATOM 0 HA ASN A 25 32.268 10.603 4.899 1.00 0.00 H new ATOM 0 HB2 ASN A 25 29.482 9.952 5.917 1.00 0.00 H new ATOM 0 HB3 ASN A 25 30.721 10.927 6.682 1.00 0.00 H new ATOM 0 HD21 ASN A 25 30.043 13.681 4.159 1.00 0.00 H new ATOM 0 HD22 ASN A 25 31.419 12.592 4.362 1.00 0.00 H new ATOM 418 N GLY A 26 32.388 7.928 4.415 1.00 0.00 N ATOM 419 CA GLY A 26 32.776 6.566 4.764 1.00 0.00 C ATOM 420 C GLY A 26 31.817 5.536 4.175 1.00 0.00 C ATOM 421 O GLY A 26 32.169 4.362 4.054 1.00 0.00 O ATOM 0 H GLY A 26 32.817 8.288 3.563 1.00 0.00 H new ATOM 0 HA2 GLY A 26 33.786 6.371 4.402 1.00 0.00 H new ATOM 0 HA3 GLY A 26 32.801 6.462 5.849 1.00 0.00 H new ATOM 425 N LYS A 27 30.567 5.931 3.954 1.00 0.00 N ATOM 426 CA LYS A 27 29.545 4.962 3.576 1.00 0.00 C ATOM 427 C LYS A 27 29.784 4.481 2.148 1.00 0.00 C ATOM 428 O LYS A 27 30.423 5.178 1.360 1.00 0.00 O ATOM 429 CB LYS A 27 28.138 5.559 3.724 1.00 0.00 C ATOM 430 CG LYS A 27 28.118 6.625 4.825 1.00 0.00 C ATOM 431 CD LYS A 27 26.710 6.765 5.408 1.00 0.00 C ATOM 432 CE LYS A 27 26.767 7.667 6.641 1.00 0.00 C ATOM 433 NZ LYS A 27 25.419 7.715 7.278 1.00 0.00 N ATOM 0 H LYS A 27 30.242 6.895 4.028 1.00 0.00 H new ATOM 0 HA LYS A 27 29.613 4.107 4.248 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.822 5.999 2.778 1.00 0.00 H new ATOM 0 HB3 LYS A 27 27.425 4.769 3.962 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.820 6.355 5.614 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.447 7.582 4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.035 7.188 4.664 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.315 5.785 5.677 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.504 7.288 7.349 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.084 8.671 6.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 25.453 8.328 8.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 24.728 8.095 6.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 25.134 6.756 7.561 1.00 0.00 H new ATOM 447 N LYS A 28 29.601 3.178 1.958 1.00 0.00 N ATOM 448 CA LYS A 28 29.926 2.511 0.701 1.00 0.00 C ATOM 449 C LYS A 28 28.639 1.934 0.121 1.00 0.00 C ATOM 450 O LYS A 28 27.728 1.629 0.890 1.00 0.00 O ATOM 451 CB LYS A 28 30.945 1.397 0.951 1.00 0.00 C ATOM 452 CG LYS A 28 31.930 1.868 2.022 1.00 0.00 C ATOM 453 CD LYS A 28 33.065 0.852 2.151 1.00 0.00 C ATOM 454 CE LYS A 28 33.980 1.258 3.309 1.00 0.00 C ATOM 455 NZ LYS A 28 33.319 0.928 4.603 1.00 0.00 N ATOM 0 H LYS A 28 29.223 2.554 2.671 1.00 0.00 H new ATOM 0 HA LYS A 28 30.363 3.220 -0.002 1.00 0.00 H new ATOM 0 HB2 LYS A 28 30.439 0.488 1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 28 31.475 1.155 0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 28 32.331 2.846 1.757 1.00 0.00 H new ATOM 0 HG3 LYS A 28 31.418 1.981 2.978 1.00 0.00 H new ATOM 0 HD2 LYS A 28 32.658 -0.144 2.326 1.00 0.00 H new ATOM 0 HD3 LYS A 28 33.634 0.805 1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 28 34.934 0.737 3.232 1.00 0.00 H new ATOM 0 HE3 LYS A 28 34.195 2.325 3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 34.013 0.995 5.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 32.543 1.598 4.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 32.939 -0.039 4.562 1.00 0.00 H new ATOM 469 N CYS A 29 28.679 1.454 -1.118 1.00 0.00 N ATOM 470 CA CYS A 29 27.513 0.756 -1.641 1.00 0.00 C ATOM 471 C CYS A 29 27.680 -0.720 -1.327 1.00 0.00 C ATOM 472 O CYS A 29 28.377 -1.448 -2.029 1.00 0.00 O ATOM 473 CB CYS A 29 27.385 0.896 -3.157 1.00 0.00 C ATOM 474 SG CYS A 29 26.667 2.518 -3.507 1.00 0.00 S ATOM 0 H CYS A 29 29.472 1.530 -1.755 1.00 0.00 H new ATOM 0 HA CYS A 29 26.623 1.188 -1.182 1.00 0.00 H new ATOM 0 HB2 CYS A 29 28.361 0.800 -3.633 1.00 0.00 H new ATOM 0 HB3 CYS A 29 26.754 0.104 -3.561 1.00 0.00 H new ATOM 0 HG CYS A 29 26.368 3.110 -2.389 1.00 0.00 H new ATOM 479 N CYS A 30 26.882 -1.181 -0.377 1.00 0.00 N ATOM 480 CA CYS A 30 26.775 -2.614 -0.174 1.00 0.00 C ATOM 481 C CYS A 30 25.734 -3.176 -1.134 1.00 0.00 C ATOM 482 O CYS A 30 24.532 -3.030 -0.909 1.00 0.00 O ATOM 483 CB CYS A 30 26.360 -2.908 1.267 1.00 0.00 C ATOM 484 SG CYS A 30 27.641 -2.365 2.428 1.00 0.00 S ATOM 0 H CYS A 30 26.316 -0.605 0.246 1.00 0.00 H new ATOM 0 HA CYS A 30 27.741 -3.081 -0.364 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.421 -2.401 1.491 1.00 0.00 H new ATOM 0 HB3 CYS A 30 26.182 -3.976 1.388 1.00 0.00 H new ATOM 489 N VAL A 31 26.194 -3.988 -2.080 1.00 0.00 N ATOM 490 CA VAL A 31 25.277 -4.651 -2.998 1.00 0.00 C ATOM 491 C VAL A 31 24.827 -5.961 -2.367 1.00 0.00 C ATOM 492 O VAL A 31 25.604 -6.905 -2.217 1.00 0.00 O ATOM 493 CB VAL A 31 25.961 -4.877 -4.353 1.00 0.00 C ATOM 494 CG1 VAL A 31 25.467 -6.156 -5.040 1.00 0.00 C ATOM 495 CG2 VAL A 31 25.710 -3.683 -5.277 1.00 0.00 C ATOM 0 H VAL A 31 27.180 -4.200 -2.230 1.00 0.00 H new ATOM 0 HA VAL A 31 24.400 -4.029 -3.180 1.00 0.00 H new ATOM 0 HB VAL A 31 27.028 -4.984 -4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.978 -6.276 -5.995 1.00 0.00 H new ATOM 0 HG12 VAL A 31 25.679 -7.016 -4.404 1.00 0.00 H new ATOM 0 HG13 VAL A 31 24.392 -6.086 -5.209 1.00 0.00 H new ATOM 0 HG21 VAL A 31 26.200 -3.855 -6.235 1.00 0.00 H new ATOM 0 HG22 VAL A 31 24.638 -3.564 -5.434 1.00 0.00 H new ATOM 0 HG23 VAL A 31 26.113 -2.779 -4.821 1.00 0.00 H new ATOM 505 N ASN A 32 23.512 -6.054 -2.209 1.00 0.00 N ATOM 506 CA ASN A 32 22.908 -7.203 -1.552 1.00 0.00 C ATOM 507 C ASN A 32 23.418 -8.501 -2.169 1.00 0.00 C ATOM 508 O ASN A 32 23.300 -8.636 -3.375 1.00 0.00 O ATOM 509 CB ASN A 32 21.388 -7.106 -1.685 1.00 0.00 C ATOM 510 CG ASN A 32 20.713 -7.981 -0.633 1.00 0.00 C ATOM 511 OD1 ASN A 32 20.937 -9.191 -0.600 1.00 0.00 O ATOM 512 ND2 ASN A 32 19.951 -7.427 0.270 1.00 0.00 N ATOM 513 OXT ASN A 32 24.110 -9.225 -1.472 1.00 0.00 O ATOM 0 H ASN A 32 22.847 -5.349 -2.526 1.00 0.00 H new ATOM 0 HA ASN A 32 23.182 -7.205 -0.497 1.00 0.00 H new ATOM 0 HB2 ASN A 32 21.070 -6.070 -1.566 1.00 0.00 H new ATOM 0 HB3 ASN A 32 21.082 -7.421 -2.682 1.00 0.00 H new ATOM 0 HD21 ASN A 32 19.538 -7.997 1.008 1.00 0.00 H new ATOM 0 HD22 ASN A 32 19.769 -6.424 0.238 1.00 0.00 H new