USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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 13 ASN : amide:sc= -0.286 K(o=-0.29,f=-1.3) USER MOD Single : A 17 GLN : amide:sc= -0.363 X(o=-0.36,f=-0.45) USER MOD Single : A 18 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.002) USER MOD Single : A 22 HIS : no HD1:sc= -1.39 X(o=-1.4,f=-1.4) USER MOD Single : A 26 LYS NZ :NH3+ 159:sc= -0.164 (180deg=-0.545) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS :FLIP no HE2:sc= -8.61! C(o=-9.2!,f=-8.6!) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 37 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0253) USER MOD Single : A 39 GLN : amide:sc= -0.57 K(o=-0.57,f=-1.4!) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 11 9.454 2.504 4.197 1.00 0.00 N ATOM 125 CA PRO A 11 8.852 3.617 3.458 1.00 0.00 C ATOM 126 C PRO A 11 7.369 3.786 3.770 1.00 0.00 C ATOM 127 O PRO A 11 6.834 4.893 3.709 1.00 0.00 O ATOM 128 CB PRO A 11 9.049 3.218 1.993 1.00 0.00 C ATOM 129 CG PRO A 11 9.142 1.732 2.015 1.00 0.00 C ATOM 130 CD PRO A 11 9.806 1.377 3.316 1.00 0.00 C ATOM 0 HA PRO A 11 9.307 4.573 3.719 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.216 3.553 1.376 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.953 3.665 1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.153 1.278 1.945 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.722 1.365 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.438 0.429 3.709 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.885 1.278 3.202 1.00 0.00 H new ATOM 138 N CYS A 12 6.711 2.682 4.104 1.00 0.00 N ATOM 139 CA CYS A 12 5.289 2.707 4.426 1.00 0.00 C ATOM 140 C CYS A 12 4.972 3.835 5.404 1.00 0.00 C ATOM 141 O CYS A 12 3.850 4.338 5.444 1.00 0.00 O ATOM 142 CB CYS A 12 4.855 1.365 5.021 1.00 0.00 C ATOM 143 SG CYS A 12 4.366 0.126 3.779 1.00 0.00 S ATOM 0 H CYS A 12 7.140 1.758 4.159 1.00 0.00 H new ATOM 0 HA CYS A 12 4.737 2.884 3.503 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.673 0.962 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.019 1.534 5.699 1.00 0.00 H new ATOM 148 N ASN A 13 5.970 4.227 6.190 1.00 0.00 N ATOM 149 CA ASN A 13 5.798 5.295 7.168 1.00 0.00 C ATOM 150 C ASN A 13 6.693 6.486 6.836 1.00 0.00 C ATOM 151 O ASN A 13 6.573 7.552 7.438 1.00 0.00 O ATOM 152 CB ASN A 13 6.114 4.783 8.574 1.00 0.00 C ATOM 153 CG ASN A 13 7.585 4.465 8.757 1.00 0.00 C ATOM 154 OD1 ASN A 13 8.419 5.365 8.851 1.00 0.00 O ATOM 155 ND2 ASN A 13 7.910 3.178 8.809 1.00 0.00 N ATOM 0 H ASN A 13 6.906 3.821 6.169 1.00 0.00 H new ATOM 0 HA ASN A 13 4.759 5.622 7.132 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.813 5.532 9.306 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.524 3.888 8.773 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.884 2.903 8.931 1.00 0.00 H new ATOM 0 HD22 ASN A 13 7.185 2.465 8.727 1.00 0.00 H new ATOM 162 N ALA A 14 7.588 6.295 5.872 1.00 0.00 N ATOM 163 CA ALA A 14 8.501 7.353 5.458 1.00 0.00 C ATOM 164 C ALA A 14 7.808 8.342 4.526 1.00 0.00 C ATOM 165 O ALA A 14 7.565 9.490 4.895 1.00 0.00 O ATOM 166 CB ALA A 14 9.727 6.758 4.781 1.00 0.00 C ATOM 0 H ALA A 14 7.700 5.418 5.364 1.00 0.00 H new ATOM 0 HA ALA A 14 8.819 7.894 6.349 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.400 7.560 4.477 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.242 6.096 5.477 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.418 6.191 3.903 1.00 0.00 H new ATOM 172 N GLU A 15 7.494 7.888 3.317 1.00 0.00 N ATOM 173 CA GLU A 15 6.830 8.735 2.332 1.00 0.00 C ATOM 174 C GLU A 15 5.483 8.145 1.927 1.00 0.00 C ATOM 175 O GLU A 15 4.606 8.853 1.430 1.00 0.00 O ATOM 176 CB GLU A 15 7.716 8.908 1.096 1.00 0.00 C ATOM 177 CG GLU A 15 7.245 10.008 0.160 1.00 0.00 C ATOM 178 CD GLU A 15 7.836 9.883 -1.231 1.00 0.00 C ATOM 179 OE1 GLU A 15 9.071 10.019 -1.365 1.00 0.00 O ATOM 180 OE2 GLU A 15 7.066 9.649 -2.185 1.00 0.00 O ATOM 0 H GLU A 15 7.688 6.940 2.996 1.00 0.00 H new ATOM 0 HA GLU A 15 6.658 9.711 2.786 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.734 9.127 1.417 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.750 7.966 0.549 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.157 9.981 0.092 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.515 10.977 0.580 1.00 0.00 H new ATOM 187 N PHE A 16 5.325 6.843 2.141 1.00 0.00 N ATOM 188 CA PHE A 16 4.086 6.156 1.797 1.00 0.00 C ATOM 189 C PHE A 16 3.131 6.128 2.987 1.00 0.00 C ATOM 190 O PHE A 16 2.193 5.333 3.024 1.00 0.00 O ATOM 191 CB PHE A 16 4.381 4.728 1.333 1.00 0.00 C ATOM 192 CG PHE A 16 5.087 4.662 0.009 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.450 4.896 -0.076 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.388 4.365 -1.150 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.102 4.837 -1.294 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.034 4.304 -2.370 1.00 0.00 C ATOM 197 CZ PHE A 16 6.394 4.539 -2.442 1.00 0.00 C ATOM 0 H PHE A 16 6.040 6.242 2.551 1.00 0.00 H new ATOM 0 HA PHE A 16 3.610 6.704 0.984 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.990 4.228 2.086 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.444 4.176 1.264 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.009 5.127 0.819 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.325 4.179 -1.099 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.164 5.024 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 16 4.477 4.073 -3.266 1.00 0.00 H new ATOM 0 HZ PHE A 16 6.902 4.490 -3.394 1.00 0.00 H new ATOM 207 N GLN A 17 3.378 7.003 3.957 1.00 0.00 N ATOM 208 CA GLN A 17 2.541 7.079 5.149 1.00 0.00 C ATOM 209 C GLN A 17 1.101 7.421 4.782 1.00 0.00 C ATOM 210 O GLN A 17 0.158 6.895 5.372 1.00 0.00 O ATOM 211 CB GLN A 17 3.094 8.122 6.120 1.00 0.00 C ATOM 212 CG GLN A 17 2.468 8.057 7.504 1.00 0.00 C ATOM 213 CD GLN A 17 1.223 8.915 7.622 1.00 0.00 C ATOM 214 OE1 GLN A 17 1.256 10.117 7.359 1.00 0.00 O ATOM 215 NE2 GLN A 17 0.115 8.299 8.020 1.00 0.00 N ATOM 0 H GLN A 17 4.151 7.669 3.941 1.00 0.00 H new ATOM 0 HA GLN A 17 2.551 6.102 5.632 1.00 0.00 H new ATOM 0 HB2 GLN A 17 4.172 7.986 6.211 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.932 9.116 5.703 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.215 7.022 7.736 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.199 8.380 8.245 1.00 0.00 H new ATOM 0 HE21 GLN A 17 0.133 7.300 8.227 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -0.754 8.825 8.118 1.00 0.00 H new ATOM 224 N ASN A 18 0.939 8.305 3.803 1.00 0.00 N ATOM 225 CA ASN A 18 -0.387 8.718 3.358 1.00 0.00 C ATOM 226 C ASN A 18 -0.837 7.897 2.154 1.00 0.00 C ATOM 227 O ASN A 18 -2.033 7.765 1.891 1.00 0.00 O ATOM 228 CB ASN A 18 -0.388 10.207 3.003 1.00 0.00 C ATOM 229 CG ASN A 18 -1.739 10.855 3.233 1.00 0.00 C ATOM 230 OD1 ASN A 18 -2.331 11.425 2.316 1.00 0.00 O ATOM 231 ND2 ASN A 18 -2.234 10.771 4.463 1.00 0.00 N ATOM 0 H ASN A 18 1.709 8.749 3.303 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.087 8.545 4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.365 10.721 3.601 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.103 10.329 1.958 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -3.139 11.189 4.678 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.709 10.289 5.192 1.00 0.00 H new ATOM 238 N PHE A 19 0.128 7.345 1.426 1.00 0.00 N ATOM 239 CA PHE A 19 -0.168 6.536 0.250 1.00 0.00 C ATOM 240 C PHE A 19 -1.421 5.694 0.470 1.00 0.00 C ATOM 241 O PHE A 19 -2.477 5.970 -0.101 1.00 0.00 O ATOM 242 CB PHE A 19 1.018 5.628 -0.083 1.00 0.00 C ATOM 243 CG PHE A 19 0.791 4.764 -1.290 1.00 0.00 C ATOM 244 CD1 PHE A 19 0.127 3.553 -1.176 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.241 5.162 -2.538 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.082 2.755 -2.285 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.034 4.369 -3.651 1.00 0.00 C ATOM 248 CZ PHE A 19 0.371 3.164 -3.524 1.00 0.00 C ATOM 0 H PHE A 19 1.122 7.443 1.630 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.347 7.210 -0.588 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.902 6.244 -0.248 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.230 4.991 0.776 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.231 3.229 -0.210 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.760 6.103 -2.643 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.599 1.812 -2.183 1.00 0.00 H new ATOM 0 HE2 PHE A 19 1.390 4.691 -4.618 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.207 2.543 -4.392 1.00 0.00 H new ATOM 258 N CYS A 20 -1.297 4.666 1.303 1.00 0.00 N ATOM 259 CA CYS A 20 -2.417 3.782 1.599 1.00 0.00 C ATOM 260 C CYS A 20 -3.583 4.563 2.199 1.00 0.00 C ATOM 261 O CYS A 20 -3.383 5.552 2.904 1.00 0.00 O ATOM 262 CB CYS A 20 -1.981 2.676 2.563 1.00 0.00 C ATOM 263 SG CYS A 20 -0.292 2.060 2.270 1.00 0.00 S ATOM 0 H CYS A 20 -0.431 4.425 1.785 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.747 3.330 0.664 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.048 3.051 3.584 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.679 1.843 2.483 1.00 0.00 H new ATOM 268 N ILE A 21 -4.800 4.112 1.913 1.00 0.00 N ATOM 269 CA ILE A 21 -5.997 4.767 2.425 1.00 0.00 C ATOM 270 C ILE A 21 -6.758 3.854 3.380 1.00 0.00 C ATOM 271 O ILE A 21 -6.849 4.127 4.578 1.00 0.00 O ATOM 272 CB ILE A 21 -6.937 5.195 1.283 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.184 6.063 0.272 1.00 0.00 C ATOM 274 CG2 ILE A 21 -8.140 5.941 1.838 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.774 6.018 -1.120 1.00 0.00 C ATOM 0 H ILE A 21 -4.983 3.296 1.329 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.665 5.655 2.963 1.00 0.00 H new ATOM 0 HB ILE A 21 -7.294 4.301 0.772 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.180 7.095 0.623 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.145 5.737 0.228 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.795 6.237 1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.686 5.292 2.523 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.803 6.830 2.372 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.190 6.656 -1.783 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.753 4.993 -1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.804 6.372 -1.090 1.00 0.00 H new ATOM 287 N HIS A 22 -7.302 2.767 2.843 1.00 0.00 N ATOM 288 CA HIS A 22 -8.054 1.811 3.648 1.00 0.00 C ATOM 289 C HIS A 22 -7.341 0.463 3.697 1.00 0.00 C ATOM 290 O HIS A 22 -7.650 -0.443 2.924 1.00 0.00 O ATOM 291 CB HIS A 22 -9.464 1.634 3.083 1.00 0.00 C ATOM 292 CG HIS A 22 -10.203 2.925 2.902 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.665 3.682 3.958 1.00 0.00 N ATOM 294 CD2 HIS A 22 -10.558 3.592 1.779 1.00 0.00 C ATOM 295 CE1 HIS A 22 -11.273 4.758 3.493 1.00 0.00 C ATOM 296 NE2 HIS A 22 -11.222 4.728 2.173 1.00 0.00 N ATOM 0 H HIS A 22 -7.236 2.526 1.854 1.00 0.00 H new ATOM 0 HA HIS A 22 -8.123 2.203 4.663 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.400 1.124 2.122 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -10.035 0.988 3.750 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.357 3.288 0.763 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -11.734 5.531 4.090 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -11.612 5.434 1.548 1.00 0.00 H new ATOM 305 N GLY A 23 -6.385 0.338 4.613 1.00 0.00 N ATOM 306 CA GLY A 23 -5.642 -0.902 4.745 1.00 0.00 C ATOM 307 C GLY A 23 -4.283 -0.698 5.385 1.00 0.00 C ATOM 308 O GLY A 23 -3.805 0.430 5.494 1.00 0.00 O ATOM 0 H GLY A 23 -6.112 1.073 5.266 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.220 -1.606 5.343 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.513 -1.351 3.760 1.00 0.00 H new ATOM 312 N GLU A 24 -3.661 -1.793 5.810 1.00 0.00 N ATOM 313 CA GLU A 24 -2.350 -1.728 6.444 1.00 0.00 C ATOM 314 C GLU A 24 -1.240 -1.693 5.398 1.00 0.00 C ATOM 315 O GLU A 24 -1.411 -2.177 4.278 1.00 0.00 O ATOM 316 CB GLU A 24 -2.149 -2.925 7.376 1.00 0.00 C ATOM 317 CG GLU A 24 -1.066 -2.709 8.420 1.00 0.00 C ATOM 318 CD GLU A 24 -1.483 -1.728 9.499 1.00 0.00 C ATOM 319 OE1 GLU A 24 -1.545 -0.516 9.206 1.00 0.00 O ATOM 320 OE2 GLU A 24 -1.746 -2.172 10.636 1.00 0.00 O ATOM 0 H GLU A 24 -4.044 -2.735 5.727 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.304 -0.809 7.029 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.090 -3.144 7.881 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.897 -3.801 6.779 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.815 -3.664 8.880 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.163 -2.343 7.931 1.00 0.00 H new ATOM 327 N CYS A 25 -0.102 -1.117 5.770 1.00 0.00 N ATOM 328 CA CYS A 25 1.037 -1.017 4.865 1.00 0.00 C ATOM 329 C CYS A 25 2.155 -1.963 5.291 1.00 0.00 C ATOM 330 O CYS A 25 2.454 -2.095 6.478 1.00 0.00 O ATOM 331 CB CYS A 25 1.559 0.421 4.825 1.00 0.00 C ATOM 332 SG CYS A 25 2.456 0.845 3.297 1.00 0.00 S ATOM 0 H CYS A 25 0.056 -0.712 6.693 1.00 0.00 H new ATOM 0 HA CYS A 25 0.703 -1.303 3.868 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.718 1.105 4.941 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.220 0.580 5.677 1.00 0.00 H new ATOM 337 N LYS A 26 2.770 -2.621 4.314 1.00 0.00 N ATOM 338 CA LYS A 26 3.857 -3.555 4.585 1.00 0.00 C ATOM 339 C LYS A 26 4.867 -3.561 3.442 1.00 0.00 C ATOM 340 O LYS A 26 4.600 -4.098 2.367 1.00 0.00 O ATOM 341 CB LYS A 26 3.303 -4.966 4.798 1.00 0.00 C ATOM 342 CG LYS A 26 4.353 -5.972 5.235 1.00 0.00 C ATOM 343 CD LYS A 26 4.531 -5.973 6.744 1.00 0.00 C ATOM 344 CE LYS A 26 3.480 -6.834 7.428 1.00 0.00 C ATOM 345 NZ LYS A 26 3.606 -8.269 7.049 1.00 0.00 N ATOM 0 H LYS A 26 2.534 -2.525 3.326 1.00 0.00 H new ATOM 0 HA LYS A 26 4.365 -3.230 5.493 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.514 -4.928 5.549 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.845 -5.311 3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.064 -6.969 4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.304 -5.738 4.756 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.525 -6.343 6.994 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.467 -4.952 7.120 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.576 -6.734 8.509 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.486 -6.474 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.141 -8.860 7.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.153 -8.425 6.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.612 -8.525 6.988 1.00 0.00 H new ATOM 359 N TYR A 27 6.028 -2.962 3.682 1.00 0.00 N ATOM 360 CA TYR A 27 7.078 -2.897 2.672 1.00 0.00 C ATOM 361 C TYR A 27 7.695 -4.273 2.440 1.00 0.00 C ATOM 362 O TYR A 27 8.173 -4.917 3.374 1.00 0.00 O ATOM 363 CB TYR A 27 8.162 -1.905 3.096 1.00 0.00 C ATOM 364 CG TYR A 27 9.333 -1.844 2.142 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.205 -1.257 0.889 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.569 -2.372 2.494 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.273 -1.200 0.014 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.643 -2.318 1.626 1.00 0.00 C ATOM 369 CZ TYR A 27 11.489 -1.732 0.387 1.00 0.00 C ATOM 370 OH TYR A 27 12.556 -1.676 -0.481 1.00 0.00 O ATOM 0 H TYR A 27 6.266 -2.514 4.567 1.00 0.00 H new ATOM 0 HA TYR A 27 6.629 -2.557 1.739 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.721 -0.912 3.181 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.525 -2.178 4.087 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.254 -0.838 0.594 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.693 -2.833 3.463 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.156 -0.741 -0.957 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.597 -2.732 1.916 1.00 0.00 H new ATOM 0 HH TYR A 27 13.339 -2.094 -0.065 1.00 0.00 H new ATOM 380 N ILE A 28 7.681 -4.716 1.187 1.00 0.00 N ATOM 381 CA ILE A 28 8.241 -6.014 0.831 1.00 0.00 C ATOM 382 C ILE A 28 9.743 -5.917 0.587 1.00 0.00 C ATOM 383 O ILE A 28 10.197 -5.128 -0.241 1.00 0.00 O ATOM 384 CB ILE A 28 7.564 -6.593 -0.426 1.00 0.00 C ATOM 385 CG1 ILE A 28 6.063 -6.295 -0.407 1.00 0.00 C ATOM 386 CG2 ILE A 28 7.811 -8.091 -0.518 1.00 0.00 C ATOM 387 CD1 ILE A 28 5.317 -7.020 0.691 1.00 0.00 C ATOM 0 H ILE A 28 7.288 -4.196 0.402 1.00 0.00 H new ATOM 0 HA ILE A 28 8.055 -6.680 1.674 1.00 0.00 H new ATOM 0 HB ILE A 28 7.998 -6.118 -1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.915 -5.222 -0.288 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.634 -6.571 -1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.326 -8.485 -1.411 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.883 -8.280 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.401 -8.582 0.364 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.259 -6.762 0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.434 -8.096 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.720 -6.726 1.660 1.00 0.00 H new ATOM 399 N GLU A 29 10.508 -6.727 1.312 1.00 0.00 N ATOM 400 CA GLU A 29 11.960 -6.732 1.173 1.00 0.00 C ATOM 401 C GLU A 29 12.397 -7.693 0.071 1.00 0.00 C ATOM 402 O GLU A 29 12.963 -7.278 -0.941 1.00 0.00 O ATOM 403 CB GLU A 29 12.620 -7.122 2.497 1.00 0.00 C ATOM 404 CG GLU A 29 13.996 -6.508 2.695 1.00 0.00 C ATOM 405 CD GLU A 29 15.107 -7.373 2.134 1.00 0.00 C ATOM 406 OE1 GLU A 29 14.872 -8.056 1.115 1.00 0.00 O ATOM 407 OE2 GLU A 29 16.213 -7.368 2.715 1.00 0.00 O ATOM 0 H GLU A 29 10.147 -7.387 2.001 1.00 0.00 H new ATOM 0 HA GLU A 29 12.277 -5.725 0.900 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.973 -6.817 3.320 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.705 -8.208 2.545 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.025 -5.529 2.216 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.168 -6.347 3.759 1.00 0.00 H new ATOM 414 N HIS A 30 12.131 -8.979 0.275 1.00 0.00 N ATOM 415 CA HIS A 30 12.497 -10.000 -0.700 1.00 0.00 C ATOM 416 C HIS A 30 12.199 -9.526 -2.120 1.00 0.00 C ATOM 417 O HIS A 30 12.912 -9.871 -3.063 1.00 0.00 O ATOM 418 CB HIS A 30 11.745 -11.300 -0.415 1.00 0.00 C ATOM 419 CG HIS A 30 10.316 -11.277 -0.865 1.00 0.00 C ATOM 420 ND1 HIS A 30 9.726 -11.796 -1.967 1.00 0.00 N flip ATOM 421 CD2 HIS A 30 9.312 -10.661 -0.148 1.00 0.00 C flip ATOM 422 CE1 HIS A 30 8.390 -11.490 -1.895 1.00 0.00 C flip ATOM 423 NE2 HIS A 30 8.165 -10.805 -0.788 1.00 0.00 N flip ATOM 0 H HIS A 30 11.663 -9.339 1.107 1.00 0.00 H new ATOM 0 HA HIS A 30 13.568 -10.183 -0.614 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.260 -12.124 -0.910 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.777 -11.501 0.656 1.00 0.00 H new ATOM 0 HD1 HIS A 30 10.188 -12.317 -2.712 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.443 -10.142 0.790 1.00 0.00 H new ATOM 0 HE1 HIS A 30 7.643 -11.765 -2.625 1.00 0.00 H new ATOM 432 N LEU A 31 11.141 -8.736 -2.265 1.00 0.00 N ATOM 433 CA LEU A 31 10.748 -8.215 -3.569 1.00 0.00 C ATOM 434 C LEU A 31 11.169 -6.758 -3.724 1.00 0.00 C ATOM 435 O LEU A 31 11.229 -6.234 -4.836 1.00 0.00 O ATOM 436 CB LEU A 31 9.235 -8.343 -3.757 1.00 0.00 C ATOM 437 CG LEU A 31 8.745 -9.646 -4.389 1.00 0.00 C ATOM 438 CD1 LEU A 31 7.227 -9.727 -4.337 1.00 0.00 C ATOM 439 CD2 LEU A 31 9.238 -9.761 -5.824 1.00 0.00 C ATOM 0 H LEU A 31 10.540 -8.442 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 31 11.254 -8.803 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 31 8.758 -8.233 -2.783 1.00 0.00 H new ATOM 0 HB3 LEU A 31 8.894 -7.512 -4.375 1.00 0.00 H new ATOM 0 HG LEU A 31 9.153 -10.480 -3.818 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.897 -10.661 -4.791 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.896 -9.691 -3.299 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.799 -8.887 -4.883 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.880 -10.694 -6.258 1.00 0.00 H new ATOM 0 HD22 LEU A 31 8.860 -8.921 -6.407 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.328 -9.750 -5.836 1.00 0.00 H new ATOM 451 N GLU A 32 11.462 -6.109 -2.601 1.00 0.00 N ATOM 452 CA GLU A 32 11.879 -4.712 -2.613 1.00 0.00 C ATOM 453 C GLU A 32 10.803 -3.828 -3.236 1.00 0.00 C ATOM 454 O GLU A 32 11.077 -3.045 -4.144 1.00 0.00 O ATOM 455 CB GLU A 32 13.192 -4.556 -3.383 1.00 0.00 C ATOM 456 CG GLU A 32 14.300 -5.470 -2.889 1.00 0.00 C ATOM 457 CD GLU A 32 15.682 -4.960 -3.250 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.004 -4.924 -4.456 1.00 0.00 O ATOM 459 OE2 GLU A 32 16.441 -4.597 -2.327 1.00 0.00 O ATOM 0 H GLU A 32 11.418 -6.528 -1.672 1.00 0.00 H new ATOM 0 HA GLU A 32 12.031 -4.396 -1.581 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.010 -4.757 -4.439 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.526 -3.521 -3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.226 -5.572 -1.806 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.162 -6.465 -3.313 1.00 0.00 H new ATOM 466 N ALA A 33 9.577 -3.960 -2.740 1.00 0.00 N ATOM 467 CA ALA A 33 8.459 -3.173 -3.246 1.00 0.00 C ATOM 468 C ALA A 33 7.456 -2.868 -2.138 1.00 0.00 C ATOM 469 O ALA A 33 7.157 -3.724 -1.305 1.00 0.00 O ATOM 470 CB ALA A 33 7.776 -3.903 -4.392 1.00 0.00 C ATOM 0 H ALA A 33 9.333 -4.605 -1.988 1.00 0.00 H new ATOM 0 HA ALA A 33 8.852 -2.226 -3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.943 -3.304 -4.760 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.491 -4.064 -5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 33 7.403 -4.865 -4.040 1.00 0.00 H new ATOM 476 N VAL A 34 6.940 -1.643 -2.134 1.00 0.00 N ATOM 477 CA VAL A 34 5.971 -1.226 -1.129 1.00 0.00 C ATOM 478 C VAL A 34 4.553 -1.608 -1.540 1.00 0.00 C ATOM 479 O VAL A 34 4.207 -1.578 -2.722 1.00 0.00 O ATOM 480 CB VAL A 34 6.031 0.295 -0.888 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.822 1.051 -2.191 1.00 0.00 C ATOM 482 CG2 VAL A 34 5.000 0.711 0.151 1.00 0.00 C ATOM 0 H VAL A 34 7.177 -0.922 -2.816 1.00 0.00 H new ATOM 0 HA VAL A 34 6.231 -1.744 -0.206 1.00 0.00 H new ATOM 0 HB VAL A 34 7.020 0.546 -0.505 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.868 2.123 -2.001 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.602 0.775 -2.901 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.847 0.797 -2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.056 1.788 0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.002 0.448 -0.201 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.202 0.196 1.090 1.00 0.00 H new ATOM 492 N THR A 35 3.734 -1.967 -0.557 1.00 0.00 N ATOM 493 CA THR A 35 2.353 -2.356 -0.815 1.00 0.00 C ATOM 494 C THR A 35 1.476 -2.117 0.408 1.00 0.00 C ATOM 495 O THR A 35 1.977 -1.920 1.515 1.00 0.00 O ATOM 496 CB THR A 35 2.254 -3.839 -1.222 1.00 0.00 C ATOM 497 OG1 THR A 35 0.915 -4.148 -1.625 1.00 0.00 O ATOM 498 CG2 THR A 35 2.665 -4.744 -0.070 1.00 0.00 C ATOM 0 H THR A 35 4.003 -1.997 0.426 1.00 0.00 H new ATOM 0 HA THR A 35 1.999 -1.736 -1.639 1.00 0.00 H new ATOM 0 HB THR A 35 2.932 -4.010 -2.058 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.861 -5.092 -1.884 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.587 -5.786 -0.380 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.694 -4.526 0.215 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.008 -4.569 0.782 1.00 0.00 H new ATOM 506 N CYS A 36 0.163 -2.136 0.202 1.00 0.00 N ATOM 507 CA CYS A 36 -0.785 -1.921 1.288 1.00 0.00 C ATOM 508 C CYS A 36 -1.829 -3.033 1.326 1.00 0.00 C ATOM 509 O CYS A 36 -2.594 -3.215 0.379 1.00 0.00 O ATOM 510 CB CYS A 36 -1.474 -0.565 1.130 1.00 0.00 C ATOM 511 SG CYS A 36 -0.342 0.801 0.716 1.00 0.00 S ATOM 0 H CYS A 36 -0.268 -2.298 -0.708 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.232 -1.933 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.232 -0.643 0.351 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.994 -0.323 2.057 1.00 0.00 H new ATOM 516 N LYS A 37 -1.855 -3.775 2.428 1.00 0.00 N ATOM 517 CA LYS A 37 -2.805 -4.869 2.593 1.00 0.00 C ATOM 518 C LYS A 37 -4.232 -4.339 2.694 1.00 0.00 C ATOM 519 O LYS A 37 -4.584 -3.652 3.653 1.00 0.00 O ATOM 520 CB LYS A 37 -2.464 -5.685 3.842 1.00 0.00 C ATOM 521 CG LYS A 37 -3.086 -7.070 3.852 1.00 0.00 C ATOM 522 CD LYS A 37 -2.195 -8.087 3.160 1.00 0.00 C ATOM 523 CE LYS A 37 -2.972 -9.335 2.768 1.00 0.00 C ATOM 524 NZ LYS A 37 -3.817 -9.106 1.563 1.00 0.00 N ATOM 0 H LYS A 37 -1.228 -3.638 3.221 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.735 -5.513 1.716 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.381 -5.782 3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.798 -5.139 4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.265 -7.382 4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.056 -7.038 3.356 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.752 -7.639 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.373 -8.362 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.275 -10.150 2.574 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.603 -9.646 3.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.224 -10.010 1.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.584 -8.444 1.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.234 -8.704 0.801 1.00 0.00 H new ATOM 538 N CYS A 38 -5.051 -4.664 1.698 1.00 0.00 N ATOM 539 CA CYS A 38 -6.440 -4.223 1.675 1.00 0.00 C ATOM 540 C CYS A 38 -7.337 -5.208 2.419 1.00 0.00 C ATOM 541 O CYS A 38 -7.241 -6.419 2.222 1.00 0.00 O ATOM 542 CB CYS A 38 -6.923 -4.066 0.232 1.00 0.00 C ATOM 543 SG CYS A 38 -5.800 -3.098 -0.827 1.00 0.00 S ATOM 0 H CYS A 38 -4.776 -5.231 0.896 1.00 0.00 H new ATOM 0 HA CYS A 38 -6.496 -3.257 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.055 -5.056 -0.205 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -7.902 -3.587 0.238 1.00 0.00 H new ATOM 548 N GLN A 39 -8.207 -4.680 3.272 1.00 0.00 N ATOM 549 CA GLN A 39 -9.121 -5.513 4.045 1.00 0.00 C ATOM 550 C GLN A 39 -10.193 -6.123 3.148 1.00 0.00 C ATOM 551 O GLN A 39 -10.570 -5.539 2.133 1.00 0.00 O ATOM 552 CB GLN A 39 -9.776 -4.692 5.158 1.00 0.00 C ATOM 553 CG GLN A 39 -8.857 -4.424 6.338 1.00 0.00 C ATOM 554 CD GLN A 39 -8.418 -5.697 7.037 1.00 0.00 C ATOM 555 OE1 GLN A 39 -7.522 -6.399 6.567 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.049 -6.000 8.165 1.00 0.00 N ATOM 0 H GLN A 39 -8.299 -3.679 3.446 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.544 -6.323 4.492 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.112 -3.740 4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.663 -5.217 5.511 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -7.977 -3.882 5.992 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.368 -3.779 7.053 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.786 -5.389 8.517 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -8.797 -6.844 8.679 1.00 0.00 H new ATOM 565 N GLN A 40 -10.678 -7.300 3.530 1.00 0.00 N ATOM 566 CA GLN A 40 -11.706 -7.988 2.759 1.00 0.00 C ATOM 567 C GLN A 40 -12.709 -6.996 2.180 1.00 0.00 C ATOM 568 O GLN A 40 -13.171 -7.154 1.051 1.00 0.00 O ATOM 569 CB GLN A 40 -12.430 -9.012 3.635 1.00 0.00 C ATOM 570 CG GLN A 40 -13.551 -9.744 2.915 1.00 0.00 C ATOM 571 CD GLN A 40 -14.400 -10.579 3.853 1.00 0.00 C ATOM 572 OE1 GLN A 40 -13.920 -11.062 4.879 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.670 -10.754 3.505 1.00 0.00 N ATOM 0 H GLN A 40 -10.376 -7.797 4.368 1.00 0.00 H new ATOM 0 HA GLN A 40 -11.219 -8.506 1.933 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -11.707 -9.741 4.000 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.840 -8.505 4.508 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -14.185 -9.018 2.406 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.124 -10.389 2.147 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -16.026 -10.335 2.646 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.289 -11.307 4.097 1.00 0.00 H new ATOM 582 N GLU A 41 -13.041 -5.973 2.962 1.00 0.00 N ATOM 583 CA GLU A 41 -13.990 -4.956 2.527 1.00 0.00 C ATOM 584 C GLU A 41 -13.438 -4.168 1.343 1.00 0.00 C ATOM 585 O GLU A 41 -14.122 -3.977 0.337 1.00 0.00 O ATOM 586 CB GLU A 41 -14.317 -4.004 3.679 1.00 0.00 C ATOM 587 CG GLU A 41 -15.226 -4.614 4.733 1.00 0.00 C ATOM 588 CD GLU A 41 -14.650 -5.877 5.341 1.00 0.00 C ATOM 589 OE1 GLU A 41 -13.420 -5.927 5.552 1.00 0.00 O ATOM 590 OE2 GLU A 41 -15.429 -6.816 5.606 1.00 0.00 O ATOM 0 H GLU A 41 -12.667 -5.827 3.900 1.00 0.00 H new ATOM 0 HA GLU A 41 -14.904 -5.460 2.212 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.388 -3.687 4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -14.791 -3.109 3.276 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.402 -3.883 5.522 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -16.194 -4.840 4.286 1.00 0.00 H new ATOM 597 N TYR A 42 -12.197 -3.712 1.470 1.00 0.00 N ATOM 598 CA TYR A 42 -11.553 -2.942 0.413 1.00 0.00 C ATOM 599 C TYR A 42 -10.720 -3.847 -0.490 1.00 0.00 C ATOM 600 O TYR A 42 -10.564 -5.038 -0.222 1.00 0.00 O ATOM 601 CB TYR A 42 -10.667 -1.850 1.016 1.00 0.00 C ATOM 602 CG TYR A 42 -11.396 -0.943 1.981 1.00 0.00 C ATOM 603 CD1 TYR A 42 -12.069 0.186 1.531 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.413 -1.216 3.343 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.736 1.018 2.410 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.078 -0.391 4.229 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.738 0.725 3.758 1.00 0.00 C ATOM 608 OH TYR A 42 -13.402 1.550 4.636 1.00 0.00 O ATOM 0 H TYR A 42 -11.617 -3.862 2.295 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.333 -2.477 -0.189 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.829 -2.318 1.533 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.248 -1.247 0.210 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.071 0.417 0.476 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.897 -2.089 3.716 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -13.253 1.893 2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.081 -0.618 5.285 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.307 1.202 5.547 1.00 0.00 H new ATOM 618 N PHE A 43 -10.187 -3.272 -1.563 1.00 0.00 N ATOM 619 CA PHE A 43 -9.371 -4.024 -2.508 1.00 0.00 C ATOM 620 C PHE A 43 -8.779 -3.103 -3.571 1.00 0.00 C ATOM 621 O PHE A 43 -9.372 -2.085 -3.925 1.00 0.00 O ATOM 622 CB PHE A 43 -10.204 -5.121 -3.175 1.00 0.00 C ATOM 623 CG PHE A 43 -11.399 -4.597 -3.919 1.00 0.00 C ATOM 624 CD1 PHE A 43 -12.577 -4.309 -3.249 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.343 -4.392 -5.288 1.00 0.00 C ATOM 626 CE1 PHE A 43 -13.678 -3.828 -3.932 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.441 -3.910 -5.976 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.609 -3.627 -5.297 1.00 0.00 C ATOM 0 H PHE A 43 -10.306 -2.287 -1.800 1.00 0.00 H new ATOM 0 HA PHE A 43 -8.552 -4.484 -1.955 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -9.571 -5.677 -3.866 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -10.540 -5.825 -2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -12.636 -4.462 -2.181 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -10.431 -4.611 -5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.592 -3.609 -3.399 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.385 -3.755 -7.043 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.468 -3.249 -5.832 1.00 0.00 H new ATOM 638 N GLY A 44 -7.604 -3.468 -4.075 1.00 0.00 N ATOM 639 CA GLY A 44 -6.951 -2.664 -5.091 1.00 0.00 C ATOM 640 C GLY A 44 -5.493 -2.400 -4.773 1.00 0.00 C ATOM 641 O GLY A 44 -4.895 -3.096 -3.953 1.00 0.00 O ATOM 0 H GLY A 44 -7.093 -4.306 -3.798 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.024 -3.171 -6.053 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.476 -1.714 -5.191 1.00 0.00 H new ATOM 645 N GLU A 45 -4.919 -1.393 -5.424 1.00 0.00 N ATOM 646 CA GLU A 45 -3.521 -1.041 -5.207 1.00 0.00 C ATOM 647 C GLU A 45 -3.349 -0.281 -3.895 1.00 0.00 C ATOM 648 O GLU A 45 -2.658 -0.741 -2.985 1.00 0.00 O ATOM 649 CB GLU A 45 -2.998 -0.197 -6.370 1.00 0.00 C ATOM 650 CG GLU A 45 -1.551 0.238 -6.205 1.00 0.00 C ATOM 651 CD GLU A 45 -0.991 0.890 -7.454 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.433 2.009 -7.789 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.110 0.281 -8.097 1.00 0.00 O ATOM 0 H GLU A 45 -5.401 -0.807 -6.106 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.945 -1.965 -5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.094 -0.768 -7.294 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.625 0.688 -6.476 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.479 0.937 -5.371 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.942 -0.629 -5.948 1.00 0.00 H new ATOM 660 N ARG A 46 -3.982 0.884 -3.805 1.00 0.00 N ATOM 661 CA ARG A 46 -3.898 1.709 -2.606 1.00 0.00 C ATOM 662 C ARG A 46 -5.136 1.528 -1.733 1.00 0.00 C ATOM 663 O ARG A 46 -5.532 2.436 -1.002 1.00 0.00 O ATOM 664 CB ARG A 46 -3.739 3.182 -2.985 1.00 0.00 C ATOM 665 CG ARG A 46 -2.956 3.993 -1.965 1.00 0.00 C ATOM 666 CD ARG A 46 -2.212 5.145 -2.621 1.00 0.00 C ATOM 667 NE ARG A 46 -3.088 6.286 -2.878 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.718 7.355 -3.574 1.00 0.00 C ATOM 669 NH1 ARG A 46 -1.495 7.428 -4.082 1.00 0.00 N ATOM 670 NH2 ARG A 46 -3.571 8.352 -3.765 1.00 0.00 N ATOM 0 H ARG A 46 -4.559 1.278 -4.548 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.024 1.391 -2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.238 3.248 -3.951 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.727 3.625 -3.108 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.637 4.382 -1.208 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.246 3.345 -1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.389 5.457 -1.979 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.773 4.806 -3.559 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.036 6.260 -2.502 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.837 6.662 -3.938 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.213 8.250 -4.616 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.513 8.299 -3.377 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.285 9.172 -4.300 1.00 0.00 H new ATOM 684 N CYS A 47 -5.744 0.349 -1.815 1.00 0.00 N ATOM 685 CA CYS A 47 -6.938 0.048 -1.035 1.00 0.00 C ATOM 686 C CYS A 47 -7.839 1.274 -0.923 1.00 0.00 C ATOM 687 O CYS A 47 -8.376 1.568 0.144 1.00 0.00 O ATOM 688 CB CYS A 47 -6.550 -0.442 0.361 1.00 0.00 C ATOM 689 SG CYS A 47 -5.110 -1.557 0.384 1.00 0.00 S ATOM 0 H CYS A 47 -5.429 -0.414 -2.414 1.00 0.00 H new ATOM 0 HA CYS A 47 -7.488 -0.739 -1.550 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.338 0.421 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.402 -0.958 0.803 1.00 0.00 H new ATOM 694 N GLY A 48 -7.999 1.987 -2.034 1.00 0.00 N ATOM 695 CA GLY A 48 -8.835 3.173 -2.041 1.00 0.00 C ATOM 696 C GLY A 48 -10.165 2.942 -2.731 1.00 0.00 C ATOM 697 O GLY A 48 -10.658 3.812 -3.449 1.00 0.00 O ATOM 0 H GLY A 48 -7.564 1.764 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.013 3.494 -1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.306 3.984 -2.542 1.00 0.00 H new ATOM 701 N GLU A 49 -10.746 1.766 -2.515 1.00 0.00 N ATOM 702 CA GLU A 49 -12.025 1.423 -3.125 1.00 0.00 C ATOM 703 C GLU A 49 -12.666 0.235 -2.414 1.00 0.00 C ATOM 704 O GLU A 49 -11.988 -0.726 -2.051 1.00 0.00 O ATOM 705 CB GLU A 49 -11.838 1.102 -4.610 1.00 0.00 C ATOM 706 CG GLU A 49 -11.701 2.335 -5.487 1.00 0.00 C ATOM 707 CD GLU A 49 -12.228 2.113 -6.891 1.00 0.00 C ATOM 708 OE1 GLU A 49 -13.442 1.858 -7.037 1.00 0.00 O ATOM 709 OE2 GLU A 49 -11.426 2.195 -7.845 1.00 0.00 O ATOM 0 H GLU A 49 -10.351 1.035 -1.923 1.00 0.00 H new ATOM 0 HA GLU A 49 -12.687 2.283 -3.027 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -10.950 0.481 -4.730 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.688 0.513 -4.956 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -12.239 3.164 -5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -10.652 2.625 -5.538 1.00 0.00 H new ATOM 716 N LYS A 50 -13.978 0.309 -2.217 1.00 0.00 N ATOM 717 CA LYS A 50 -14.713 -0.759 -1.549 1.00 0.00 C ATOM 718 C LYS A 50 -15.500 -1.590 -2.557 1.00 0.00 C ATOM 719 O LYS A 50 -16.571 -2.111 -2.246 1.00 0.00 O ATOM 720 CB LYS A 50 -15.664 -0.174 -0.502 1.00 0.00 C ATOM 721 CG LYS A 50 -14.968 0.685 0.539 1.00 0.00 C ATOM 722 CD LYS A 50 -15.915 1.708 1.142 1.00 0.00 C ATOM 723 CE LYS A 50 -16.695 1.126 2.311 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.397 2.182 3.091 1.00 0.00 N ATOM 0 H LYS A 50 -14.554 1.098 -2.511 1.00 0.00 H new ATOM 0 HA LYS A 50 -13.991 -1.408 -1.053 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -16.423 0.424 -1.006 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -16.184 -0.990 0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.568 0.049 1.328 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.121 1.197 0.082 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.348 2.576 1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.609 2.057 0.378 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.423 0.405 1.939 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.015 0.582 2.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.917 1.744 3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.700 2.856 3.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.065 2.684 2.472 1.00 0.00 H new