USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 211 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 13 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -0.368 K(o=-2.1,f=-0.36) USER MOD Set 1.3: A 25 ASN : amide:sc= -1.74! K(o=-2.1!,f=0.11) USER MOD Set 2.1: A 15 CYS SG : rot 145:sc= 0.716 USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= -0.251 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -1.77 K(o=-1.9,f=-4.6) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -0.628 X(o=-1.9,f=-2) USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0517) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0012 K(o=-0.0012,f=-0.97) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.448 -7.950 1.616 1.00 0.00 N ATOM 103 CA LYS A 11 -6.178 -6.736 1.271 1.00 0.00 C ATOM 104 C LYS A 11 -5.525 -6.026 0.088 1.00 0.00 C ATOM 105 O LYS A 11 -4.355 -6.242 -0.227 1.00 0.00 O ATOM 106 CB LYS A 11 -6.238 -5.793 2.474 1.00 0.00 C ATOM 107 CG LYS A 11 -7.400 -6.076 3.411 1.00 0.00 C ATOM 108 CD LYS A 11 -7.259 -7.433 4.079 1.00 0.00 C ATOM 109 CE LYS A 11 -8.601 -7.956 4.569 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.445 -8.453 3.447 1.00 0.00 N ATOM 0 HA LYS A 11 -7.192 -7.020 0.988 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.305 -5.870 3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.312 -4.766 2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.452 -5.298 4.173 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.336 -6.039 2.853 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.826 -8.143 3.375 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.569 -7.356 4.919 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.438 -8.761 5.285 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.129 -7.162 5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.255 -8.982 3.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.791 -7.646 2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.880 -9.078 2.838 1.00 0.00 H new ATOM 124 N PRO A 12 -6.298 -5.158 -0.582 1.00 0.00 N ATOM 125 CA PRO A 12 -5.815 -4.398 -1.739 1.00 0.00 C ATOM 126 C PRO A 12 -4.791 -3.337 -1.349 1.00 0.00 C ATOM 127 O PRO A 12 -4.140 -2.743 -2.209 1.00 0.00 O ATOM 128 CB PRO A 12 -7.084 -3.741 -2.286 1.00 0.00 C ATOM 129 CG PRO A 12 -7.999 -3.649 -1.114 1.00 0.00 C ATOM 130 CD PRO A 12 -7.702 -4.852 -0.262 1.00 0.00 C ATOM 0 HA PRO A 12 -5.303 -5.035 -2.461 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -6.872 -2.756 -2.701 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -7.524 -4.336 -3.086 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.831 -2.726 -0.559 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.042 -3.644 -1.432 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.835 -4.636 0.798 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.360 -5.687 -0.502 1.00 0.00 H new ATOM 138 N TYR A 13 -4.654 -3.105 -0.048 1.00 0.00 N ATOM 139 CA TYR A 13 -3.710 -2.113 0.455 1.00 0.00 C ATOM 140 C TYR A 13 -2.687 -2.758 1.385 1.00 0.00 C ATOM 141 O TYR A 13 -3.027 -3.233 2.469 1.00 0.00 O ATOM 142 CB TYR A 13 -4.454 -0.998 1.192 1.00 0.00 C ATOM 143 CG TYR A 13 -5.476 -0.284 0.337 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.102 0.756 -0.504 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.816 -0.650 0.370 1.00 0.00 C ATOM 146 CE1 TYR A 13 -6.032 1.412 -1.287 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.753 -0.001 -0.410 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.356 1.030 -1.237 1.00 0.00 C ATOM 149 OH TYR A 13 -8.287 1.680 -2.015 1.00 0.00 O ATOM 0 H TYR A 13 -5.184 -3.589 0.677 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.181 -1.686 -0.397 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.954 -1.421 2.064 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.730 -0.272 1.561 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.066 1.057 -0.547 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.130 -1.456 1.017 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.724 2.219 -1.935 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.791 -0.299 -0.373 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.172 1.288 -1.862 1.00 0.00 H new ATOM 159 N LYS A 14 -1.430 -2.771 0.953 1.00 0.00 N ATOM 160 CA LYS A 14 -0.354 -3.355 1.745 1.00 0.00 C ATOM 161 C LYS A 14 0.916 -2.518 1.638 1.00 0.00 C ATOM 162 O LYS A 14 1.256 -2.021 0.564 1.00 0.00 O ATOM 163 CB LYS A 14 -0.074 -4.788 1.285 1.00 0.00 C ATOM 164 CG LYS A 14 1.173 -5.393 1.905 1.00 0.00 C ATOM 165 CD LYS A 14 1.383 -6.827 1.450 1.00 0.00 C ATOM 166 CE LYS A 14 2.853 -7.214 1.487 1.00 0.00 C ATOM 167 NZ LYS A 14 3.065 -8.629 1.072 1.00 0.00 N ATOM 0 H LYS A 14 -1.132 -2.383 0.058 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.671 -3.370 2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.932 -5.414 1.531 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.028 -4.799 0.200 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.042 -4.794 1.634 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.091 -5.363 2.992 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.812 -7.500 2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.999 -6.948 0.437 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.419 -6.554 0.829 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.241 -7.069 2.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.080 -8.854 1.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.546 -9.261 1.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.718 -8.762 0.101 1.00 0.00 H new ATOM 181 N CYS A 15 1.615 -2.366 2.758 1.00 0.00 N ATOM 182 CA CYS A 15 2.849 -1.591 2.791 1.00 0.00 C ATOM 183 C CYS A 15 4.012 -2.393 2.213 1.00 0.00 C ATOM 184 O CYS A 15 4.105 -3.603 2.415 1.00 0.00 O ATOM 185 CB CYS A 15 3.171 -1.166 4.225 1.00 0.00 C ATOM 186 SG CYS A 15 4.580 -0.018 4.362 1.00 0.00 S ATOM 0 H CYS A 15 1.347 -2.770 3.655 1.00 0.00 H new ATOM 0 HA CYS A 15 2.705 -0.701 2.179 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.289 -0.695 4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.382 -2.056 4.818 1.00 0.00 H new ATOM 0 HG CYS A 15 4.365 0.820 5.333 1.00 0.00 H new ATOM 191 N ASN A 16 4.896 -1.709 1.494 1.00 0.00 N ATOM 192 CA ASN A 16 6.052 -2.357 0.887 1.00 0.00 C ATOM 193 C ASN A 16 7.302 -2.147 1.736 1.00 0.00 C ATOM 194 O ASN A 16 8.205 -2.983 1.747 1.00 0.00 O ATOM 195 CB ASN A 16 6.284 -1.815 -0.525 1.00 0.00 C ATOM 196 CG ASN A 16 7.143 -2.740 -1.366 1.00 0.00 C ATOM 197 OD1 ASN A 16 7.634 -3.760 -0.882 1.00 0.00 O ATOM 198 ND2 ASN A 16 7.330 -2.386 -2.632 1.00 0.00 N ATOM 0 H ASN A 16 4.834 -0.706 1.318 1.00 0.00 H new ATOM 0 HA ASN A 16 5.849 -3.426 0.830 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.323 -1.669 -1.018 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.762 -0.837 -0.462 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.900 -2.968 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.904 -1.532 -2.991 1.00 0.00 H new ATOM 205 N GLU A 17 7.346 -1.024 2.447 1.00 0.00 N ATOM 206 CA GLU A 17 8.485 -0.704 3.299 1.00 0.00 C ATOM 207 C GLU A 17 8.648 -1.745 4.403 1.00 0.00 C ATOM 208 O GLU A 17 9.740 -2.272 4.619 1.00 0.00 O ATOM 209 CB GLU A 17 8.316 0.686 3.914 1.00 0.00 C ATOM 210 CG GLU A 17 8.623 1.820 2.951 1.00 0.00 C ATOM 211 CD GLU A 17 8.934 3.122 3.662 1.00 0.00 C ATOM 212 OE1 GLU A 17 10.109 3.331 4.030 1.00 0.00 O ATOM 213 OE2 GLU A 17 8.003 3.932 3.852 1.00 0.00 O ATOM 0 H GLU A 17 6.606 -0.322 2.450 1.00 0.00 H new ATOM 0 HA GLU A 17 9.382 -0.712 2.680 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.292 0.793 4.273 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.969 0.771 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.471 1.541 2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.772 1.968 2.287 1.00 0.00 H new ATOM 220 N CYS A 18 7.554 -2.035 5.100 1.00 0.00 N ATOM 221 CA CYS A 18 7.574 -3.011 6.183 1.00 0.00 C ATOM 222 C CYS A 18 6.868 -4.299 5.767 1.00 0.00 C ATOM 223 O CYS A 18 7.335 -5.398 6.063 1.00 0.00 O ATOM 224 CB CYS A 18 6.907 -2.432 7.432 1.00 0.00 C ATOM 225 SG CYS A 18 5.133 -2.071 7.228 1.00 0.00 S ATOM 0 H CYS A 18 6.643 -1.608 4.934 1.00 0.00 H new ATOM 0 HA CYS A 18 8.614 -3.244 6.410 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.031 -3.135 8.256 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.423 -1.515 7.714 1.00 0.00 H new ATOM 0 HG CYS A 18 4.960 -1.322 6.179 1.00 0.00 H new ATOM 230 N GLY A 19 5.740 -4.154 5.078 1.00 0.00 N ATOM 231 CA GLY A 19 4.988 -5.312 4.633 1.00 0.00 C ATOM 232 C GLY A 19 3.581 -5.342 5.196 1.00 0.00 C ATOM 233 O GLY A 19 2.654 -5.824 4.546 1.00 0.00 O ATOM 0 H GLY A 19 5.334 -3.255 4.820 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.940 -5.314 3.544 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.514 -6.219 4.930 1.00 0.00 H new ATOM 237 N LYS A 20 3.421 -4.827 6.410 1.00 0.00 N ATOM 238 CA LYS A 20 2.117 -4.796 7.063 1.00 0.00 C ATOM 239 C LYS A 20 1.010 -4.505 6.054 1.00 0.00 C ATOM 240 O LYS A 20 1.238 -3.845 5.040 1.00 0.00 O ATOM 241 CB LYS A 20 2.103 -3.739 8.169 1.00 0.00 C ATOM 242 CG LYS A 20 2.537 -4.271 9.524 1.00 0.00 C ATOM 243 CD LYS A 20 2.304 -3.250 10.625 1.00 0.00 C ATOM 244 CE LYS A 20 2.220 -3.913 11.992 1.00 0.00 C ATOM 245 NZ LYS A 20 1.849 -2.941 13.057 1.00 0.00 N ATOM 0 H LYS A 20 4.178 -4.425 6.962 1.00 0.00 H new ATOM 0 HA LYS A 20 1.935 -5.777 7.503 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.760 -2.917 7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.097 -3.328 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.986 -5.184 9.751 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.594 -4.536 9.490 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.113 -2.520 10.623 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.382 -2.704 10.427 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.484 -4.717 11.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.180 -4.369 12.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.802 -3.431 13.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.564 -2.187 13.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.921 -2.525 12.839 1.00 0.00 H new ATOM 259 N VAL A 21 -0.189 -5.002 6.339 1.00 0.00 N ATOM 260 CA VAL A 21 -1.332 -4.793 5.457 1.00 0.00 C ATOM 261 C VAL A 21 -2.403 -3.948 6.137 1.00 0.00 C ATOM 262 O VAL A 21 -2.525 -3.948 7.362 1.00 0.00 O ATOM 263 CB VAL A 21 -1.953 -6.133 5.017 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.110 -5.895 4.059 1.00 0.00 C ATOM 265 CG2 VAL A 21 -0.898 -7.025 4.382 1.00 0.00 C ATOM 0 H VAL A 21 -0.395 -5.552 7.173 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.962 -4.266 4.578 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.342 -6.642 5.899 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.536 -6.852 3.759 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.875 -5.296 4.554 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.749 -5.366 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.354 -7.967 4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.477 -6.526 3.509 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.106 -7.222 5.104 1.00 0.00 H new ATOM 275 N PHE A 22 -3.179 -3.228 5.333 1.00 0.00 N ATOM 276 CA PHE A 22 -4.241 -2.377 5.857 1.00 0.00 C ATOM 277 C PHE A 22 -5.523 -2.547 5.048 1.00 0.00 C ATOM 278 O PHE A 22 -5.482 -2.874 3.861 1.00 0.00 O ATOM 279 CB PHE A 22 -3.804 -0.911 5.839 1.00 0.00 C ATOM 280 CG PHE A 22 -2.532 -0.655 6.596 1.00 0.00 C ATOM 281 CD1 PHE A 22 -1.329 -1.183 6.155 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.539 0.113 7.749 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.157 -0.949 6.849 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.370 0.350 8.447 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.178 -0.182 7.997 1.00 0.00 C ATOM 0 H PHE A 22 -3.092 -3.217 4.317 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.439 -2.677 6.886 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.672 -0.592 4.805 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.599 -0.298 6.263 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.307 -1.785 5.258 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.468 0.531 8.106 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.774 -1.365 6.494 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.389 0.951 9.344 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.736 0.001 8.542 1.00 0.00 H new ATOM 295 N ARG A 23 -6.660 -2.323 5.698 1.00 0.00 N ATOM 296 CA ARG A 23 -7.955 -2.453 5.040 1.00 0.00 C ATOM 297 C ARG A 23 -8.158 -1.341 4.015 1.00 0.00 C ATOM 298 O ARG A 23 -8.499 -1.601 2.861 1.00 0.00 O ATOM 299 CB ARG A 23 -9.082 -2.420 6.074 1.00 0.00 C ATOM 300 CG ARG A 23 -8.960 -3.494 7.143 1.00 0.00 C ATOM 301 CD ARG A 23 -9.716 -3.112 8.406 1.00 0.00 C ATOM 302 NE ARG A 23 -9.631 -4.150 9.429 1.00 0.00 N ATOM 303 CZ ARG A 23 -10.295 -5.299 9.367 1.00 0.00 C ATOM 304 NH1 ARG A 23 -11.087 -5.556 8.335 1.00 0.00 N ATOM 305 NH2 ARG A 23 -10.166 -6.195 10.338 1.00 0.00 N ATOM 0 H ARG A 23 -6.711 -2.051 6.680 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.976 -3.411 4.520 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.095 -1.441 6.554 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.037 -2.536 5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.346 -4.438 6.758 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.908 -3.654 7.381 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.314 -2.179 8.801 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.762 -2.929 8.161 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.029 -3.984 10.235 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.188 -4.871 7.586 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.596 -6.439 8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.557 -6.002 11.133 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.676 -7.077 10.289 1.00 0.00 H new ATOM 319 N HIS A 24 -7.947 -0.101 4.445 1.00 0.00 N ATOM 320 CA HIS A 24 -8.107 1.051 3.565 1.00 0.00 C ATOM 321 C HIS A 24 -6.782 1.786 3.385 1.00 0.00 C ATOM 322 O HIS A 24 -5.830 1.560 4.131 1.00 0.00 O ATOM 323 CB HIS A 24 -9.161 2.006 4.126 1.00 0.00 C ATOM 324 CG HIS A 24 -9.801 2.871 3.084 1.00 0.00 C ATOM 325 ND1 HIS A 24 -9.705 4.247 3.085 1.00 0.00 N ATOM 326 CD2 HIS A 24 -10.547 2.548 2.001 1.00 0.00 C ATOM 327 CE1 HIS A 24 -10.367 4.733 2.050 1.00 0.00 C ATOM 328 NE2 HIS A 24 -10.886 3.723 1.376 1.00 0.00 N ATOM 0 H HIS A 24 -7.665 0.132 5.397 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.437 0.689 2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -9.934 1.426 4.629 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -8.698 2.642 4.880 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.824 1.552 1.687 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.467 5.778 1.798 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -11.448 3.803 0.528 1.00 0.00 H new ATOM 336 N ASN A 25 -6.728 2.665 2.390 1.00 0.00 N ATOM 337 CA ASN A 25 -5.519 3.432 2.112 1.00 0.00 C ATOM 338 C ASN A 25 -5.270 4.469 3.203 1.00 0.00 C ATOM 339 O ASN A 25 -4.152 4.608 3.699 1.00 0.00 O ATOM 340 CB ASN A 25 -5.630 4.123 0.751 1.00 0.00 C ATOM 341 CG ASN A 25 -6.990 4.757 0.534 1.00 0.00 C ATOM 342 OD1 ASN A 25 -7.159 5.964 0.706 1.00 0.00 O ATOM 343 ND2 ASN A 25 -7.968 3.943 0.155 1.00 0.00 N ATOM 0 H ASN A 25 -7.507 2.864 1.763 1.00 0.00 H new ATOM 0 HA ASN A 25 -4.676 2.741 2.093 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.858 4.889 0.671 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.441 3.396 -0.039 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.905 4.312 -0.006 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.782 2.949 0.025 1.00 0.00 H new ATOM 350 N SER A 26 -6.320 5.196 3.572 1.00 0.00 N ATOM 351 CA SER A 26 -6.215 6.223 4.601 1.00 0.00 C ATOM 352 C SER A 26 -5.327 5.753 5.749 1.00 0.00 C ATOM 353 O SER A 26 -4.386 6.442 6.143 1.00 0.00 O ATOM 354 CB SER A 26 -7.603 6.587 5.131 1.00 0.00 C ATOM 355 OG SER A 26 -7.612 7.893 5.683 1.00 0.00 O ATOM 0 H SER A 26 -7.253 5.092 3.173 1.00 0.00 H new ATOM 0 HA SER A 26 -5.762 7.107 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.332 6.525 4.323 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.907 5.866 5.890 1.00 0.00 H new ATOM 0 HG SER A 26 -8.511 8.102 6.013 1.00 0.00 H new ATOM 361 N TYR A 27 -5.633 4.575 6.281 1.00 0.00 N ATOM 362 CA TYR A 27 -4.865 4.012 7.386 1.00 0.00 C ATOM 363 C TYR A 27 -3.417 3.768 6.973 1.00 0.00 C ATOM 364 O TYR A 27 -2.486 4.073 7.721 1.00 0.00 O ATOM 365 CB TYR A 27 -5.499 2.704 7.861 1.00 0.00 C ATOM 366 CG TYR A 27 -6.960 2.838 8.229 1.00 0.00 C ATOM 367 CD1 TYR A 27 -7.343 3.424 9.428 1.00 0.00 C ATOM 368 CD2 TYR A 27 -7.956 2.378 7.377 1.00 0.00 C ATOM 369 CE1 TYR A 27 -8.676 3.548 9.769 1.00 0.00 C ATOM 370 CE2 TYR A 27 -9.292 2.498 7.708 1.00 0.00 C ATOM 371 CZ TYR A 27 -9.647 3.083 8.906 1.00 0.00 C ATOM 372 OH TYR A 27 -10.976 3.205 9.241 1.00 0.00 O ATOM 0 H TYR A 27 -6.407 3.991 5.965 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.874 4.731 8.205 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.398 1.955 7.076 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.947 2.336 8.726 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.586 3.789 10.106 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.681 1.918 6.439 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.956 4.006 10.706 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.054 2.136 7.033 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.530 2.829 8.525 1.00 0.00 H new ATOM 382 N LEU A 28 -3.233 3.217 5.779 1.00 0.00 N ATOM 383 CA LEU A 28 -1.898 2.932 5.264 1.00 0.00 C ATOM 384 C LEU A 28 -1.071 4.209 5.160 1.00 0.00 C ATOM 385 O LEU A 28 -0.015 4.329 5.781 1.00 0.00 O ATOM 386 CB LEU A 28 -1.992 2.257 3.895 1.00 0.00 C ATOM 387 CG LEU A 28 -0.682 2.138 3.115 1.00 0.00 C ATOM 388 CD1 LEU A 28 0.321 1.292 3.882 1.00 0.00 C ATOM 389 CD2 LEU A 28 -0.934 1.549 1.735 1.00 0.00 C ATOM 0 H LEU A 28 -3.992 2.958 5.148 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.402 2.257 5.961 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.402 1.256 4.033 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.705 2.813 3.286 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.264 3.137 2.991 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.247 1.219 3.311 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.525 1.756 4.847 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.089 0.294 4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.009 1.472 1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.376 0.558 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.617 2.195 1.183 1.00 0.00 H new ATOM 401 N SER A 29 -1.559 5.161 4.371 1.00 0.00 N ATOM 402 CA SER A 29 -0.863 6.429 4.184 1.00 0.00 C ATOM 403 C SER A 29 -0.352 6.970 5.515 1.00 0.00 C ATOM 404 O SER A 29 0.830 7.286 5.657 1.00 0.00 O ATOM 405 CB SER A 29 -1.792 7.453 3.528 1.00 0.00 C ATOM 406 OG SER A 29 -1.958 7.180 2.147 1.00 0.00 O ATOM 0 H SER A 29 -2.433 5.079 3.851 1.00 0.00 H new ATOM 0 HA SER A 29 -0.008 6.253 3.531 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.762 7.438 4.024 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.383 8.455 3.657 1.00 0.00 H new ATOM 0 HG SER A 29 -2.557 7.847 1.751 1.00 0.00 H new ATOM 412 N ARG A 30 -1.250 7.074 6.489 1.00 0.00 N ATOM 413 CA ARG A 30 -0.891 7.578 7.809 1.00 0.00 C ATOM 414 C ARG A 30 0.228 6.743 8.424 1.00 0.00 C ATOM 415 O ARG A 30 1.144 7.278 9.051 1.00 0.00 O ATOM 416 CB ARG A 30 -2.112 7.570 8.731 1.00 0.00 C ATOM 417 CG ARG A 30 -3.040 8.756 8.523 1.00 0.00 C ATOM 418 CD ARG A 30 -4.483 8.398 8.843 1.00 0.00 C ATOM 419 NE ARG A 30 -5.237 9.548 9.332 1.00 0.00 N ATOM 420 CZ ARG A 30 -5.247 9.934 10.603 1.00 0.00 C ATOM 421 NH1 ARG A 30 -4.546 9.265 11.508 1.00 0.00 N ATOM 422 NH2 ARG A 30 -5.959 10.992 10.971 1.00 0.00 N ATOM 0 H ARG A 30 -2.232 6.816 6.389 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.537 8.602 7.695 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.672 6.649 8.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -1.774 7.561 9.767 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.721 9.584 9.156 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.969 9.098 7.490 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.965 8.002 7.949 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.502 7.607 9.592 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.786 10.085 8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -3.997 8.452 11.229 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.555 9.564 12.483 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -6.499 11.509 10.278 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -5.966 11.288 11.947 1.00 0.00 H new ATOM 436 N HIS A 31 0.149 5.429 8.240 1.00 0.00 N ATOM 437 CA HIS A 31 1.156 4.520 8.776 1.00 0.00 C ATOM 438 C HIS A 31 2.519 4.785 8.145 1.00 0.00 C ATOM 439 O HIS A 31 3.488 5.084 8.842 1.00 0.00 O ATOM 440 CB HIS A 31 0.742 3.068 8.535 1.00 0.00 C ATOM 441 CG HIS A 31 1.901 2.123 8.442 1.00 0.00 C ATOM 442 ND1 HIS A 31 2.584 1.660 9.547 1.00 0.00 N ATOM 443 CD2 HIS A 31 2.494 1.552 7.368 1.00 0.00 C ATOM 444 CE1 HIS A 31 3.549 0.847 9.156 1.00 0.00 C ATOM 445 NE2 HIS A 31 3.516 0.764 7.838 1.00 0.00 N ATOM 0 H HIS A 31 -0.602 4.970 7.724 1.00 0.00 H new ATOM 0 HA HIS A 31 1.233 4.695 9.849 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.086 2.747 9.344 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.163 3.012 7.613 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.215 1.690 6.334 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.246 0.337 9.804 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.147 0.206 7.263 1.00 0.00 H new ATOM 453 N GLN A 32 2.585 4.673 6.822 1.00 0.00 N ATOM 454 CA GLN A 32 3.830 4.899 6.097 1.00 0.00 C ATOM 455 C GLN A 32 4.621 6.045 6.720 1.00 0.00 C ATOM 456 O GLN A 32 5.848 6.082 6.634 1.00 0.00 O ATOM 457 CB GLN A 32 3.540 5.203 4.626 1.00 0.00 C ATOM 458 CG GLN A 32 2.767 4.102 3.918 1.00 0.00 C ATOM 459 CD GLN A 32 3.051 4.055 2.430 1.00 0.00 C ATOM 460 OE1 GLN A 32 2.236 4.492 1.617 1.00 0.00 O ATOM 461 NE2 GLN A 32 4.211 3.522 2.065 1.00 0.00 N ATOM 0 H GLN A 32 1.791 4.427 6.231 1.00 0.00 H new ATOM 0 HA GLN A 32 4.429 3.991 6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.974 6.132 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.483 5.366 4.105 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.022 3.140 4.363 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.699 4.254 4.076 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.857 3.172 2.773 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.456 3.463 1.077 1.00 0.00 H new ATOM 470 N ARG A 33 3.910 6.977 7.345 1.00 0.00 N ATOM 471 CA ARG A 33 4.546 8.125 7.980 1.00 0.00 C ATOM 472 C ARG A 33 5.716 7.683 8.854 1.00 0.00 C ATOM 473 O ARG A 33 6.812 8.239 8.768 1.00 0.00 O ATOM 474 CB ARG A 33 3.529 8.897 8.824 1.00 0.00 C ATOM 475 CG ARG A 33 2.319 9.371 8.035 1.00 0.00 C ATOM 476 CD ARG A 33 2.604 10.677 7.311 1.00 0.00 C ATOM 477 NE ARG A 33 3.340 10.465 6.068 1.00 0.00 N ATOM 478 CZ ARG A 33 2.762 10.131 4.919 1.00 0.00 C ATOM 479 NH1 ARG A 33 1.447 9.973 4.856 1.00 0.00 N ATOM 480 NH2 ARG A 33 3.500 9.955 3.830 1.00 0.00 N ATOM 0 H ARG A 33 2.893 6.960 7.425 1.00 0.00 H new ATOM 0 HA ARG A 33 4.927 8.778 7.195 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.192 8.262 9.643 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.021 9.760 9.272 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.033 8.607 7.312 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.473 9.504 8.709 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.664 11.183 7.093 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.177 11.336 7.964 1.00 0.00 H new ATOM 0 HE ARG A 33 4.353 10.580 6.082 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.877 10.108 5.691 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.006 9.717 3.973 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.512 10.076 3.875 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.055 9.699 2.949 1.00 0.00 H new ATOM 494 N ILE A 34 5.476 6.682 9.694 1.00 0.00 N ATOM 495 CA ILE A 34 6.510 6.167 10.583 1.00 0.00 C ATOM 496 C ILE A 34 7.797 5.875 9.818 1.00 0.00 C ATOM 497 O ILE A 34 8.887 5.880 10.391 1.00 0.00 O ATOM 498 CB ILE A 34 6.049 4.883 11.297 1.00 0.00 C ATOM 499 CG1 ILE A 34 5.888 3.742 10.290 1.00 0.00 C ATOM 500 CG2 ILE A 34 4.744 5.129 12.040 1.00 0.00 C ATOM 501 CD1 ILE A 34 6.146 2.374 10.881 1.00 0.00 C ATOM 0 H ILE A 34 4.575 6.212 9.778 1.00 0.00 H new ATOM 0 HA ILE A 34 6.700 6.940 11.328 1.00 0.00 H new ATOM 0 HB ILE A 34 6.810 4.596 12.023 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.878 3.768 9.882 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.572 3.904 9.457 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.431 4.212 12.539 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.890 5.914 12.782 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.975 5.437 11.332 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.014 1.614 10.111 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.166 2.329 11.264 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.445 2.191 11.695 1.00 0.00 H new ATOM 513 N HIS A 35 7.663 5.623 8.520 1.00 0.00 N ATOM 514 CA HIS A 35 8.816 5.332 7.675 1.00 0.00 C ATOM 515 C HIS A 35 9.488 6.620 7.209 1.00 0.00 C ATOM 516 O HIS A 35 10.713 6.743 7.245 1.00 0.00 O ATOM 517 CB HIS A 35 8.390 4.499 6.465 1.00 0.00 C ATOM 518 CG HIS A 35 7.805 3.170 6.829 1.00 0.00 C ATOM 519 ND1 HIS A 35 8.345 2.349 7.796 1.00 0.00 N ATOM 520 CD2 HIS A 35 6.719 2.520 6.350 1.00 0.00 C ATOM 521 CE1 HIS A 35 7.617 1.251 7.895 1.00 0.00 C ATOM 522 NE2 HIS A 35 6.624 1.330 7.028 1.00 0.00 N ATOM 0 H HIS A 35 6.768 5.614 8.030 1.00 0.00 H new ATOM 0 HA HIS A 35 9.533 4.762 8.266 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.658 5.062 5.886 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.254 4.342 5.820 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.177 2.557 8.349 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.051 2.872 5.578 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.802 0.429 8.570 1.00 0.00 H new