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 80:sc= 0.847 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 0.719 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.121 K(o=2.3,f=-0.76) USER MOD Set 1.4: A 32 GLN : amide:sc= -0.0518 K(o=2.3,f=1.5) USER MOD Set 1.5: A 35 HIS : no HD1:sc= 0.623 K(o=2.3,f=-2.8!) USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.196) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 148:sc= -0.0392 (180deg=-1.11) USER MOD Single : A 17 LYS NZ :NH3+ 143:sc= -0.283 (180deg=-1.38!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.271 K(o=0.27,f=-2.9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -3.16! C(o=-3.2!,f=-3.2!) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.228 -7.460 -2.491 1.00 0.00 N ATOM 103 CA LYS A 11 -7.352 -6.221 -1.732 1.00 0.00 C ATOM 104 C LYS A 11 -7.422 -5.017 -2.665 1.00 0.00 C ATOM 105 O LYS A 11 -6.733 -4.949 -3.683 1.00 0.00 O ATOM 106 CB LYS A 11 -6.171 -6.067 -0.771 1.00 0.00 C ATOM 107 CG LYS A 11 -6.524 -5.337 0.513 1.00 0.00 C ATOM 108 CD LYS A 11 -5.542 -5.661 1.627 1.00 0.00 C ATOM 109 CE LYS A 11 -5.752 -7.069 2.162 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.760 -7.101 3.258 1.00 0.00 N ATOM 0 HA LYS A 11 -8.277 -6.267 -1.157 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.784 -7.055 -0.523 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.369 -5.529 -1.277 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.529 -4.262 0.332 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.532 -5.612 0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.522 -5.560 1.256 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.659 -4.941 2.437 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.076 -7.721 1.351 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.804 -7.463 2.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.319 -7.468 4.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.115 -6.139 3.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.551 -7.718 2.984 1.00 0.00 H new ATOM 124 N PRO A 12 -8.273 -4.042 -2.311 1.00 0.00 N ATOM 125 CA PRO A 12 -8.451 -2.821 -3.103 1.00 0.00 C ATOM 126 C PRO A 12 -7.230 -1.910 -3.047 1.00 0.00 C ATOM 127 O PRO A 12 -6.825 -1.335 -4.057 1.00 0.00 O ATOM 128 CB PRO A 12 -9.655 -2.143 -2.444 1.00 0.00 C ATOM 129 CG PRO A 12 -9.654 -2.650 -1.043 1.00 0.00 C ATOM 130 CD PRO A 12 -9.126 -4.056 -1.111 1.00 0.00 C ATOM 0 HA PRO A 12 -8.594 -3.039 -4.161 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.563 -1.057 -2.472 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.583 -2.398 -2.957 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.027 -2.028 -0.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.659 -2.631 -0.620 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.558 -4.316 -0.217 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.932 -4.784 -1.199 1.00 0.00 H new ATOM 138 N TYR A 13 -6.646 -1.783 -1.860 1.00 0.00 N ATOM 139 CA TYR A 13 -5.472 -0.940 -1.672 1.00 0.00 C ATOM 140 C TYR A 13 -4.246 -1.782 -1.332 1.00 0.00 C ATOM 141 O TYR A 13 -4.247 -2.539 -0.360 1.00 0.00 O ATOM 142 CB TYR A 13 -5.725 0.083 -0.564 1.00 0.00 C ATOM 143 CG TYR A 13 -7.106 0.696 -0.610 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.579 1.308 -1.764 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.940 0.661 0.502 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.840 1.870 -1.810 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.203 1.219 0.465 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.649 1.822 -0.693 1.00 0.00 C ATOM 149 OH TYR A 13 -10.906 2.379 -0.735 1.00 0.00 O ATOM 0 H TYR A 13 -6.967 -2.254 -1.014 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.281 -0.413 -2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.583 -0.399 0.403 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.982 0.877 -0.637 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.950 1.345 -2.641 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.594 0.190 1.410 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.191 2.344 -2.715 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.838 1.183 1.338 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.346 2.259 0.132 1.00 0.00 H new ATOM 159 N LYS A 14 -3.199 -1.644 -2.138 1.00 0.00 N ATOM 160 CA LYS A 14 -1.964 -2.389 -1.924 1.00 0.00 C ATOM 161 C LYS A 14 -0.759 -1.453 -1.912 1.00 0.00 C ATOM 162 O LYS A 14 -0.555 -0.675 -2.845 1.00 0.00 O ATOM 163 CB LYS A 14 -1.788 -3.450 -3.013 1.00 0.00 C ATOM 164 CG LYS A 14 -1.826 -2.886 -4.423 1.00 0.00 C ATOM 165 CD LYS A 14 -1.765 -3.989 -5.466 1.00 0.00 C ATOM 166 CE LYS A 14 -0.329 -4.349 -5.814 1.00 0.00 C ATOM 167 NZ LYS A 14 0.241 -5.341 -4.860 1.00 0.00 N ATOM 0 H LYS A 14 -3.181 -1.022 -2.946 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.030 -2.881 -0.954 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.837 -3.961 -2.861 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.573 -4.199 -2.909 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.738 -2.305 -4.559 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.989 -2.203 -4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.282 -4.873 -5.093 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.289 -3.669 -6.366 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.291 -4.754 -6.825 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.283 -3.447 -5.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.922 -5.950 -5.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.724 -4.841 -4.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.525 -5.926 -4.469 1.00 0.00 H new ATOM 181 N CYS A 15 0.037 -1.535 -0.852 1.00 0.00 N ATOM 182 CA CYS A 15 1.223 -0.697 -0.719 1.00 0.00 C ATOM 183 C CYS A 15 2.271 -1.067 -1.764 1.00 0.00 C ATOM 184 O CYS A 15 2.947 -2.088 -1.645 1.00 0.00 O ATOM 185 CB CYS A 15 1.815 -0.834 0.685 1.00 0.00 C ATOM 186 SG CYS A 15 2.769 0.617 1.235 1.00 0.00 S ATOM 0 H CYS A 15 -0.117 -2.174 -0.072 1.00 0.00 H new ATOM 0 HA CYS A 15 0.925 0.339 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.006 -1.013 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.461 -1.711 0.711 1.00 0.00 H new ATOM 0 HG CYS A 15 1.954 1.541 1.649 1.00 0.00 H new ATOM 191 N GLU A 16 2.400 -0.229 -2.788 1.00 0.00 N ATOM 192 CA GLU A 16 3.365 -0.469 -3.854 1.00 0.00 C ATOM 193 C GLU A 16 4.739 0.079 -3.478 1.00 0.00 C ATOM 194 O GLU A 16 5.535 0.440 -4.345 1.00 0.00 O ATOM 195 CB GLU A 16 2.888 0.173 -5.158 1.00 0.00 C ATOM 196 CG GLU A 16 3.580 -0.374 -6.395 1.00 0.00 C ATOM 197 CD GLU A 16 2.968 -1.674 -6.879 1.00 0.00 C ATOM 198 OE1 GLU A 16 1.811 -1.648 -7.347 1.00 0.00 O ATOM 199 OE2 GLU A 16 3.648 -2.718 -6.790 1.00 0.00 O ATOM 0 H GLU A 16 1.849 0.622 -2.902 1.00 0.00 H new ATOM 0 HA GLU A 16 3.449 -1.546 -3.997 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.813 0.021 -5.256 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.054 1.249 -5.105 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.528 0.367 -7.193 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.636 -0.533 -6.176 1.00 0.00 H new ATOM 206 N LYS A 17 5.009 0.138 -2.178 1.00 0.00 N ATOM 207 CA LYS A 17 6.286 0.641 -1.684 1.00 0.00 C ATOM 208 C LYS A 17 7.065 -0.460 -0.972 1.00 0.00 C ATOM 209 O LYS A 17 8.253 -0.661 -1.230 1.00 0.00 O ATOM 210 CB LYS A 17 6.061 1.818 -0.733 1.00 0.00 C ATOM 211 CG LYS A 17 5.612 3.089 -1.434 1.00 0.00 C ATOM 212 CD LYS A 17 6.795 3.960 -1.820 1.00 0.00 C ATOM 213 CE LYS A 17 7.296 3.632 -3.218 1.00 0.00 C ATOM 214 NZ LYS A 17 6.199 3.674 -4.224 1.00 0.00 N ATOM 0 H LYS A 17 4.361 -0.156 -1.448 1.00 0.00 H new ATOM 0 HA LYS A 17 6.870 0.980 -2.540 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.312 1.538 0.008 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.986 2.019 -0.192 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.042 2.831 -2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.944 3.650 -0.780 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.506 5.010 -1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.602 3.819 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.075 4.340 -3.500 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.751 2.641 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 6.562 4.065 -5.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.841 2.711 -4.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.427 4.275 -3.871 1.00 0.00 H new ATOM 228 N CYS A 18 6.390 -1.172 -0.076 1.00 0.00 N ATOM 229 CA CYS A 18 7.018 -2.253 0.673 1.00 0.00 C ATOM 230 C CYS A 18 6.445 -3.606 0.260 1.00 0.00 C ATOM 231 O CYS A 18 7.182 -4.571 0.065 1.00 0.00 O ATOM 232 CB CYS A 18 6.822 -2.042 2.176 1.00 0.00 C ATOM 233 SG CYS A 18 5.097 -1.719 2.662 1.00 0.00 S ATOM 0 H CYS A 18 5.407 -1.019 0.149 1.00 0.00 H new ATOM 0 HA CYS A 18 8.084 -2.245 0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.178 -2.926 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.442 -1.206 2.499 1.00 0.00 H new ATOM 0 HG CYS A 18 4.603 -0.781 1.910 1.00 0.00 H new ATOM 238 N GLY A 19 5.123 -3.667 0.127 1.00 0.00 N ATOM 239 CA GLY A 19 4.473 -4.904 -0.263 1.00 0.00 C ATOM 240 C GLY A 19 3.479 -5.388 0.774 1.00 0.00 C ATOM 241 O GLY A 19 3.510 -6.550 1.181 1.00 0.00 O ATOM 0 H GLY A 19 4.491 -2.882 0.283 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.960 -4.757 -1.213 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.229 -5.673 -0.424 1.00 0.00 H new ATOM 245 N LYS A 20 2.594 -4.495 1.205 1.00 0.00 N ATOM 246 CA LYS A 20 1.585 -4.836 2.201 1.00 0.00 C ATOM 247 C LYS A 20 0.180 -4.666 1.633 1.00 0.00 C ATOM 248 O LYS A 20 -0.010 -4.021 0.603 1.00 0.00 O ATOM 249 CB LYS A 20 1.753 -3.962 3.446 1.00 0.00 C ATOM 250 CG LYS A 20 2.896 -4.399 4.346 1.00 0.00 C ATOM 251 CD LYS A 20 2.541 -5.652 5.129 1.00 0.00 C ATOM 252 CE LYS A 20 3.615 -5.994 6.151 1.00 0.00 C ATOM 253 NZ LYS A 20 4.706 -6.813 5.556 1.00 0.00 N ATOM 0 H LYS A 20 2.555 -3.529 0.880 1.00 0.00 H new ATOM 0 HA LYS A 20 1.721 -5.882 2.477 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.920 -2.931 3.136 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.825 -3.977 4.018 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.785 -4.585 3.743 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.144 -3.594 5.038 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.587 -5.507 5.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.412 -6.488 4.441 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.033 -5.074 6.560 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.165 -6.537 6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.418 -7.025 6.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.311 -7.702 5.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.152 -6.285 4.779 1.00 0.00 H new ATOM 267 N GLY A 21 -0.803 -5.248 2.313 1.00 0.00 N ATOM 268 CA GLY A 21 -2.179 -5.147 1.862 1.00 0.00 C ATOM 269 C GLY A 21 -3.096 -4.570 2.921 1.00 0.00 C ATOM 270 O GLY A 21 -3.077 -5.005 4.073 1.00 0.00 O ATOM 0 H GLY A 21 -0.671 -5.788 3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.221 -4.522 0.970 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.537 -6.136 1.575 1.00 0.00 H new ATOM 274 N TYR A 22 -3.900 -3.586 2.533 1.00 0.00 N ATOM 275 CA TYR A 22 -4.826 -2.945 3.460 1.00 0.00 C ATOM 276 C TYR A 22 -6.173 -2.686 2.792 1.00 0.00 C ATOM 277 O TYR A 22 -6.261 -1.944 1.815 1.00 0.00 O ATOM 278 CB TYR A 22 -4.238 -1.630 3.973 1.00 0.00 C ATOM 279 CG TYR A 22 -2.947 -1.803 4.742 1.00 0.00 C ATOM 280 CD1 TYR A 22 -2.947 -2.335 6.026 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.729 -1.434 4.186 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.770 -2.494 6.732 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.548 -1.591 4.884 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.573 -2.121 6.157 1.00 0.00 C ATOM 285 OH TYR A 22 0.601 -2.278 6.857 1.00 0.00 O ATOM 0 H TYR A 22 -3.929 -3.215 1.583 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.982 -3.619 4.302 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.061 -0.966 3.127 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.970 -1.140 4.615 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.882 -2.629 6.479 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.705 -1.017 3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.787 -2.908 7.729 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.390 -1.300 4.435 1.00 0.00 H new ATOM 0 HH TYR A 22 1.352 -1.968 6.309 1.00 0.00 H new ATOM 295 N ASN A 23 -7.220 -3.304 3.328 1.00 0.00 N ATOM 296 CA ASN A 23 -8.564 -3.142 2.785 1.00 0.00 C ATOM 297 C ASN A 23 -9.203 -1.853 3.293 1.00 0.00 C ATOM 298 O ASN A 23 -10.376 -1.835 3.666 1.00 0.00 O ATOM 299 CB ASN A 23 -9.437 -4.340 3.162 1.00 0.00 C ATOM 300 CG ASN A 23 -9.587 -4.497 4.663 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.610 -4.737 5.374 1.00 0.00 O ATOM 302 ND2 ASN A 23 -10.814 -4.362 5.153 1.00 0.00 N ATOM 0 H ASN A 23 -7.164 -3.922 4.138 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.486 -3.086 1.699 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.423 -4.224 2.711 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.001 -5.249 2.746 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -10.976 -4.457 6.156 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.594 -4.163 4.527 1.00 0.00 H new ATOM 309 N SER A 24 -8.424 -0.776 3.302 1.00 0.00 N ATOM 310 CA SER A 24 -8.913 0.517 3.766 1.00 0.00 C ATOM 311 C SER A 24 -7.992 1.643 3.306 1.00 0.00 C ATOM 312 O SER A 24 -6.768 1.514 3.341 1.00 0.00 O ATOM 313 CB SER A 24 -9.025 0.526 5.292 1.00 0.00 C ATOM 314 OG SER A 24 -9.949 1.507 5.729 1.00 0.00 O ATOM 0 H SER A 24 -7.452 -0.773 2.993 1.00 0.00 H new ATOM 0 HA SER A 24 -9.901 0.680 3.335 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.340 -0.457 5.643 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.047 0.722 5.731 1.00 0.00 H new ATOM 0 HG SER A 24 -10.004 1.492 6.707 1.00 0.00 H new ATOM 320 N LYS A 25 -8.590 2.748 2.873 1.00 0.00 N ATOM 321 CA LYS A 25 -7.826 3.899 2.406 1.00 0.00 C ATOM 322 C LYS A 25 -7.194 4.644 3.577 1.00 0.00 C ATOM 323 O LYS A 25 -6.023 5.019 3.528 1.00 0.00 O ATOM 324 CB LYS A 25 -8.727 4.847 1.611 1.00 0.00 C ATOM 325 CG LYS A 25 -9.880 5.412 2.421 1.00 0.00 C ATOM 326 CD LYS A 25 -10.797 6.268 1.564 1.00 0.00 C ATOM 327 CE LYS A 25 -12.039 6.696 2.331 1.00 0.00 C ATOM 328 NZ LYS A 25 -13.082 5.634 2.334 1.00 0.00 N ATOM 0 H LYS A 25 -9.602 2.871 2.836 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.029 3.535 1.757 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.125 5.671 1.228 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.127 4.316 0.747 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.451 4.595 2.862 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.489 6.009 3.245 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.257 7.151 1.222 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.091 5.710 0.675 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.766 6.940 3.358 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.446 7.604 1.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.912 5.964 2.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -13.361 5.419 1.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.702 4.776 2.782 1.00 0.00 H new ATOM 342 N PHE A 26 -7.977 4.855 4.630 1.00 0.00 N ATOM 343 CA PHE A 26 -7.494 5.555 5.814 1.00 0.00 C ATOM 344 C PHE A 26 -6.310 4.821 6.435 1.00 0.00 C ATOM 345 O PHE A 26 -5.312 5.435 6.811 1.00 0.00 O ATOM 346 CB PHE A 26 -8.618 5.696 6.843 1.00 0.00 C ATOM 347 CG PHE A 26 -8.158 6.254 8.160 1.00 0.00 C ATOM 348 CD1 PHE A 26 -7.699 7.558 8.253 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.186 5.474 9.305 1.00 0.00 C ATOM 350 CE1 PHE A 26 -7.275 8.073 9.463 1.00 0.00 C ATOM 351 CE2 PHE A 26 -7.763 5.984 10.519 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.308 7.286 10.597 1.00 0.00 C ATOM 0 H PHE A 26 -8.949 4.551 4.687 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.163 6.548 5.509 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.395 6.343 6.435 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.072 4.719 7.010 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -7.672 8.179 7.370 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.542 4.456 9.249 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.918 9.091 9.522 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -7.788 5.366 11.404 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.979 7.688 11.544 1.00 0.00 H new ATOM 362 N ASN A 27 -6.429 3.501 6.540 1.00 0.00 N ATOM 363 CA ASN A 27 -5.369 2.681 7.116 1.00 0.00 C ATOM 364 C ASN A 27 -4.076 2.824 6.319 1.00 0.00 C ATOM 365 O ASN A 27 -3.014 3.094 6.880 1.00 0.00 O ATOM 366 CB ASN A 27 -5.797 1.213 7.158 1.00 0.00 C ATOM 367 CG ASN A 27 -4.853 0.359 7.982 1.00 0.00 C ATOM 368 OD1 ASN A 27 -4.178 -0.526 7.456 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.802 0.621 9.283 1.00 0.00 N ATOM 0 H ASN A 27 -7.249 2.977 6.234 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.187 3.028 8.133 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.802 1.142 7.573 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.843 0.822 6.142 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.186 0.079 9.889 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.379 1.364 9.677 1.00 0.00 H new ATOM 376 N LEU A 28 -4.174 2.642 5.007 1.00 0.00 N ATOM 377 CA LEU A 28 -3.013 2.751 4.130 1.00 0.00 C ATOM 378 C LEU A 28 -2.409 4.150 4.198 1.00 0.00 C ATOM 379 O LEU A 28 -1.210 4.308 4.426 1.00 0.00 O ATOM 380 CB LEU A 28 -3.405 2.422 2.689 1.00 0.00 C ATOM 381 CG LEU A 28 -2.271 2.442 1.663 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.225 1.391 2.002 1.00 0.00 C ATOM 383 CD2 LEU A 28 -2.816 2.222 0.260 1.00 0.00 C ATOM 0 H LEU A 28 -5.046 2.418 4.527 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.264 2.035 4.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.863 1.433 2.675 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.169 3.132 2.370 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.795 3.422 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.426 1.420 1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.811 1.595 2.990 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.687 0.404 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.995 2.239 -0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.319 1.256 0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.526 3.013 0.017 1.00 0.00 H new ATOM 395 N ASP A 29 -3.248 5.161 4.001 1.00 0.00 N ATOM 396 CA ASP A 29 -2.797 6.547 4.044 1.00 0.00 C ATOM 397 C ASP A 29 -1.926 6.798 5.270 1.00 0.00 C ATOM 398 O ASP A 29 -0.878 7.436 5.179 1.00 0.00 O ATOM 399 CB ASP A 29 -3.997 7.496 4.052 1.00 0.00 C ATOM 400 CG ASP A 29 -3.652 8.861 4.613 1.00 0.00 C ATOM 401 OD1 ASP A 29 -3.552 8.986 5.852 1.00 0.00 O ATOM 402 OD2 ASP A 29 -3.480 9.804 3.814 1.00 0.00 O ATOM 0 H ASP A 29 -4.243 5.047 3.810 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.200 6.736 3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.374 7.609 3.035 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -4.800 7.056 4.643 1.00 0.00 H new ATOM 407 N MET A 30 -2.368 6.293 6.417 1.00 0.00 N ATOM 408 CA MET A 30 -1.628 6.462 7.662 1.00 0.00 C ATOM 409 C MET A 30 -0.309 5.698 7.619 1.00 0.00 C ATOM 410 O MET A 30 0.639 6.036 8.329 1.00 0.00 O ATOM 411 CB MET A 30 -2.469 5.986 8.849 1.00 0.00 C ATOM 412 CG MET A 30 -3.373 7.064 9.425 1.00 0.00 C ATOM 413 SD MET A 30 -4.161 6.560 10.966 1.00 0.00 S ATOM 414 CE MET A 30 -3.070 7.316 12.168 1.00 0.00 C ATOM 0 H MET A 30 -3.235 5.763 6.510 1.00 0.00 H new ATOM 0 HA MET A 30 -1.409 7.523 7.784 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.081 5.140 8.534 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.804 5.624 9.633 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.789 7.968 9.599 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.141 7.317 8.694 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.427 7.093 13.174 1.00 0.00 H new ATOM 0 HE2 MET A 30 -2.062 6.920 12.044 1.00 0.00 H new ATOM 0 HE3 MET A 30 -3.056 8.396 12.019 1.00 0.00 H new ATOM 424 N HIS A 31 -0.255 4.666 6.784 1.00 0.00 N ATOM 425 CA HIS A 31 0.949 3.853 6.649 1.00 0.00 C ATOM 426 C HIS A 31 1.931 4.495 5.673 1.00 0.00 C ATOM 427 O HIS A 31 3.141 4.471 5.892 1.00 0.00 O ATOM 428 CB HIS A 31 0.589 2.445 6.175 1.00 0.00 C ATOM 429 CG HIS A 31 1.770 1.647 5.715 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.788 1.256 6.559 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.091 1.166 4.492 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.685 0.570 5.874 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.286 0.500 4.617 1.00 0.00 N ATOM 0 H HIS A 31 -1.031 4.372 6.190 1.00 0.00 H new ATOM 0 HA HIS A 31 1.425 3.788 7.627 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.095 1.912 6.988 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.130 2.518 5.359 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.515 1.284 3.586 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.591 0.139 6.274 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.784 0.028 3.862 1.00 0.00 H new ATOM 441 N GLN A 32 1.400 5.068 4.598 1.00 0.00 N ATOM 442 CA GLN A 32 2.231 5.715 3.589 1.00 0.00 C ATOM 443 C GLN A 32 3.260 6.633 4.239 1.00 0.00 C ATOM 444 O GLN A 32 4.454 6.547 3.951 1.00 0.00 O ATOM 445 CB GLN A 32 1.360 6.512 2.616 1.00 0.00 C ATOM 446 CG GLN A 32 0.695 5.654 1.551 1.00 0.00 C ATOM 447 CD GLN A 32 1.672 5.172 0.497 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.595 5.891 0.114 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.472 3.949 0.021 1.00 0.00 N ATOM 0 H GLN A 32 0.399 5.098 4.403 1.00 0.00 H new ATOM 0 HA GLN A 32 2.761 4.938 3.038 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.590 7.039 3.179 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.974 7.270 2.129 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.224 4.793 2.025 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.098 6.227 1.071 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.694 3.388 0.367 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.096 3.570 -0.691 1.00 0.00 H new ATOM 458 N LYS A 33 2.790 7.513 5.117 1.00 0.00 N ATOM 459 CA LYS A 33 3.669 8.448 5.809 1.00 0.00 C ATOM 460 C LYS A 33 4.883 7.727 6.386 1.00 0.00 C ATOM 461 O LYS A 33 5.978 8.287 6.449 1.00 0.00 O ATOM 462 CB LYS A 33 2.908 9.163 6.927 1.00 0.00 C ATOM 463 CG LYS A 33 2.618 8.279 8.128 1.00 0.00 C ATOM 464 CD LYS A 33 1.445 8.805 8.938 1.00 0.00 C ATOM 465 CE LYS A 33 1.880 9.894 9.906 1.00 0.00 C ATOM 466 NZ LYS A 33 0.758 10.343 10.776 1.00 0.00 N ATOM 0 H LYS A 33 1.805 7.598 5.366 1.00 0.00 H new ATOM 0 HA LYS A 33 4.016 9.185 5.085 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.487 10.027 7.254 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.966 9.542 6.529 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.403 7.265 7.791 1.00 0.00 H new ATOM 0 HG3 LYS A 33 3.503 8.223 8.762 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.684 9.198 8.264 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.988 7.985 9.492 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.695 9.523 10.527 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.268 10.745 9.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.095 11.086 11.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.010 10.720 10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.404 9.537 11.330 1.00 0.00 H new ATOM 480 N VAL A 34 4.683 6.482 6.806 1.00 0.00 N ATOM 481 CA VAL A 34 5.762 5.684 7.376 1.00 0.00 C ATOM 482 C VAL A 34 6.995 5.707 6.479 1.00 0.00 C ATOM 483 O VAL A 34 8.122 5.830 6.959 1.00 0.00 O ATOM 484 CB VAL A 34 5.325 4.223 7.593 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.430 3.431 8.275 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.039 4.166 8.403 1.00 0.00 C ATOM 0 H VAL A 34 3.783 6.004 6.762 1.00 0.00 H new ATOM 0 HA VAL A 34 6.009 6.128 8.340 1.00 0.00 H new ATOM 0 HB VAL A 34 5.134 3.771 6.620 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.103 2.401 8.420 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.324 3.444 7.652 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.655 3.880 9.242 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.745 3.126 8.547 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.199 4.635 9.374 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.249 4.696 7.870 1.00 0.00 H new ATOM 496 N HIS A 35 6.773 5.589 5.174 1.00 0.00 N ATOM 497 CA HIS A 35 7.866 5.597 4.209 1.00 0.00 C ATOM 498 C HIS A 35 8.444 7.001 4.054 1.00 0.00 C ATOM 499 O HIS A 35 8.184 7.685 3.064 1.00 0.00 O ATOM 500 CB HIS A 35 7.382 5.080 2.854 1.00 0.00 C ATOM 501 CG HIS A 35 6.720 3.739 2.926 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.276 2.659 3.580 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.541 3.305 2.424 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.468 1.620 3.475 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.407 1.985 2.778 1.00 0.00 N ATOM 0 H HIS A 35 5.846 5.487 4.761 1.00 0.00 H new ATOM 0 HA HIS A 35 8.651 4.939 4.581 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.682 5.799 2.429 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.231 5.021 2.173 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.836 3.889 1.851 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.645 0.638 3.889 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.617 1.384 2.541 1.00 0.00 H new