USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 337 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 22 GLN : amide:sc= 0.0971 K(o=0.9,f=-1.7) USER MOD Set 1.2: A 26 TYR OH : rot 116:sc= 0.806 USER MOD Single : A 9 ASN : amide:sc= -0.154 K(o=-0.15,f=-12!) USER MOD Single : A 13 GLN : amide:sc= -0.499 K(o=-0.5,f=-3.6!) USER MOD Single : A 16 LYS NZ :NH3+ 167:sc= 3.48 (180deg=2.75) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.14 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 39:sc= 0.0692 USER MOD Single : A 30 THR OG1 : rot 73:sc= 0.111 USER MOD Single : A 31 THR OG1 : rot 66:sc= 1.26 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot 23:sc= -1.27 USER MOD Single : A 44 THR OG1 : rot -49:sc= -0.0476! USER MOD Single : A 47 TYR OH : rot -52:sc= 0.998 USER MOD Single : A 51 LYS NZ :NH3+ 162:sc= 1.67 (180deg=0.864) USER MOD Single : A 52 LYS NZ :NH3+ -179:sc= 0.446 (180deg=0.362) USER MOD Single : A 53 TYR OH : rot 167:sc= 0.889 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.548 1.803 -5.334 1.00 0.00 N ATOM 105 CA GLY A 8 6.136 1.762 -5.713 1.00 0.00 C ATOM 106 C GLY A 8 5.742 3.012 -6.541 1.00 0.00 C ATOM 107 O GLY A 8 6.610 3.717 -7.040 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.938 0.861 -6.293 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.518 1.706 -4.817 1.00 0.00 H new ATOM 111 N ASN A 9 4.415 3.255 -6.690 1.00 0.00 N ATOM 112 CA ASN A 9 3.958 4.368 -7.527 1.00 0.00 C ATOM 113 C ASN A 9 3.494 5.532 -6.619 1.00 0.00 C ATOM 114 O ASN A 9 4.295 6.057 -5.853 1.00 0.00 O ATOM 115 CB ASN A 9 3.010 3.834 -8.645 1.00 0.00 C ATOM 116 CG ASN A 9 1.626 3.241 -8.256 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.012 3.625 -7.275 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.066 2.383 -9.124 1.00 0.00 N ATOM 0 H ASN A 9 3.672 2.709 -6.253 1.00 0.00 H new ATOM 0 HA ASN A 9 4.750 4.833 -8.114 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.830 4.654 -9.340 1.00 0.00 H new ATOM 0 HB3 ASN A 9 3.553 3.064 -9.194 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.117 2.045 -8.966 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.590 2.069 -9.941 1.00 0.00 H new ATOM 125 N ALA A 10 2.214 5.933 -6.739 1.00 0.00 N ATOM 126 CA ALA A 10 1.643 6.999 -5.883 1.00 0.00 C ATOM 127 C ALA A 10 2.199 8.395 -6.205 1.00 0.00 C ATOM 128 O ALA A 10 1.929 9.359 -5.500 1.00 0.00 O ATOM 129 CB ALA A 10 1.876 6.670 -4.403 1.00 0.00 C ATOM 0 H ALA A 10 1.557 5.541 -7.414 1.00 0.00 H new ATOM 0 HA ALA A 10 0.574 7.029 -6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.452 7.460 -3.783 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.395 5.722 -4.161 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.946 6.593 -4.211 1.00 0.00 H new ATOM 135 N GLU A 11 2.999 8.454 -7.285 1.00 0.00 N ATOM 136 CA GLU A 11 3.571 9.703 -7.766 1.00 0.00 C ATOM 137 C GLU A 11 4.348 10.460 -6.664 1.00 0.00 C ATOM 138 O GLU A 11 4.379 11.682 -6.613 1.00 0.00 O ATOM 139 CB GLU A 11 2.469 10.553 -8.431 1.00 0.00 C ATOM 140 CG GLU A 11 1.851 9.896 -9.684 1.00 0.00 C ATOM 141 CD GLU A 11 1.068 8.607 -9.383 1.00 0.00 C ATOM 142 OE1 GLU A 11 -0.035 8.676 -8.843 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.548 7.513 -9.693 1.00 0.00 O ATOM 0 H GLU A 11 3.260 7.638 -7.838 1.00 0.00 H new ATOM 0 HA GLU A 11 4.321 9.477 -8.524 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.679 10.742 -7.704 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.886 11.521 -8.707 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.185 10.611 -10.167 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.646 9.670 -10.395 1.00 0.00 H new ATOM 150 N GLY A 12 4.989 9.643 -5.800 1.00 0.00 N ATOM 151 CA GLY A 12 5.814 10.188 -4.715 1.00 0.00 C ATOM 152 C GLY A 12 5.041 10.275 -3.387 1.00 0.00 C ATOM 153 O GLY A 12 5.645 10.474 -2.341 1.00 0.00 O ATOM 0 H GLY A 12 4.949 8.624 -5.835 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.695 9.561 -4.580 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.168 11.180 -4.993 1.00 0.00 H new ATOM 157 N GLN A 13 3.700 10.114 -3.449 1.00 0.00 N ATOM 158 CA GLN A 13 2.929 10.151 -2.206 1.00 0.00 C ATOM 159 C GLN A 13 3.292 8.899 -1.367 1.00 0.00 C ATOM 160 O GLN A 13 3.095 7.779 -1.816 1.00 0.00 O ATOM 161 CB GLN A 13 1.411 10.201 -2.451 1.00 0.00 C ATOM 162 CG GLN A 13 0.912 11.508 -3.101 1.00 0.00 C ATOM 163 CD GLN A 13 0.997 12.700 -2.123 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.545 12.606 -1.034 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.389 13.815 -2.551 1.00 0.00 N ATOM 0 H GLN A 13 3.161 9.965 -4.302 1.00 0.00 H new ATOM 0 HA GLN A 13 3.187 11.065 -1.672 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.131 9.363 -3.089 1.00 0.00 H new ATOM 0 HB3 GLN A 13 0.897 10.064 -1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.506 11.723 -3.989 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.119 11.380 -3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.052 13.835 -3.471 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.367 14.644 -1.957 1.00 0.00 H new ATOM 174 N PRO A 14 3.859 9.118 -0.152 1.00 0.00 N ATOM 175 CA PRO A 14 4.499 8.043 0.608 1.00 0.00 C ATOM 176 C PRO A 14 3.433 7.146 1.266 1.00 0.00 C ATOM 177 O PRO A 14 2.270 7.525 1.308 1.00 0.00 O ATOM 178 CB PRO A 14 5.332 8.844 1.613 1.00 0.00 C ATOM 179 CG PRO A 14 4.498 10.096 1.906 1.00 0.00 C ATOM 180 CD PRO A 14 3.901 10.414 0.533 1.00 0.00 C ATOM 0 HA PRO A 14 5.103 7.346 0.026 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.515 8.270 2.521 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.306 9.106 1.199 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.726 9.906 2.652 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.111 10.915 2.283 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.906 10.849 0.623 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.515 11.132 -0.011 1.00 0.00 H new ATOM 188 N CYS A 15 3.863 5.963 1.783 1.00 0.00 N ATOM 189 CA CYS A 15 2.899 5.033 2.402 1.00 0.00 C ATOM 190 C CYS A 15 1.949 5.772 3.367 1.00 0.00 C ATOM 191 O CYS A 15 2.366 6.631 4.143 1.00 0.00 O ATOM 192 CB CYS A 15 3.605 3.970 3.247 1.00 0.00 C ATOM 193 SG CYS A 15 4.459 2.668 2.331 1.00 0.00 S ATOM 0 H CYS A 15 4.832 5.646 1.782 1.00 0.00 H new ATOM 0 HA CYS A 15 2.354 4.580 1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.329 4.469 3.891 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.867 3.503 3.899 1.00 0.00 H new ATOM 198 N LYS A 16 0.664 5.410 3.207 1.00 0.00 N ATOM 199 CA LYS A 16 -0.457 6.029 3.883 1.00 0.00 C ATOM 200 C LYS A 16 -1.222 4.888 4.581 1.00 0.00 C ATOM 201 O LYS A 16 -1.688 3.952 3.944 1.00 0.00 O ATOM 202 CB LYS A 16 -1.270 6.691 2.719 1.00 0.00 C ATOM 203 CG LYS A 16 -2.601 7.457 2.942 1.00 0.00 C ATOM 204 CD LYS A 16 -3.518 6.620 3.833 1.00 0.00 C ATOM 205 CE LYS A 16 -4.931 7.144 4.118 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.436 6.645 5.400 1.00 0.00 N ATOM 0 H LYS A 16 0.383 4.654 2.582 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.216 6.775 4.640 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.592 7.388 2.226 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.487 5.898 2.004 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.405 8.423 3.407 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.085 7.656 1.986 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.614 5.634 3.378 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.015 6.481 4.790 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.922 8.234 4.128 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.603 6.838 3.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.286 7.180 5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.675 5.637 5.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.706 6.764 6.131 1.00 0.00 H new ATOM 220 N PHE A 17 -1.372 5.043 5.910 1.00 0.00 N ATOM 221 CA PHE A 17 -2.180 4.106 6.692 1.00 0.00 C ATOM 222 C PHE A 17 -3.392 4.923 7.212 1.00 0.00 C ATOM 223 O PHE A 17 -3.388 6.151 7.160 1.00 0.00 O ATOM 224 CB PHE A 17 -1.303 3.528 7.833 1.00 0.00 C ATOM 225 CG PHE A 17 -0.058 2.812 7.354 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.022 2.092 6.162 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.098 2.856 8.124 1.00 0.00 C ATOM 228 CE1 PHE A 17 1.132 1.441 5.755 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.255 2.209 7.717 1.00 0.00 C ATOM 230 CZ PHE A 17 2.276 1.495 6.531 1.00 0.00 C ATOM 0 H PHE A 17 -0.950 5.797 6.452 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.541 3.254 6.116 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.009 4.340 8.498 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.903 2.835 8.423 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.907 2.040 5.545 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.095 3.403 9.055 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.138 0.889 4.827 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.144 2.262 8.328 1.00 0.00 H new ATOM 0 HZ PHE A 17 3.175 0.986 6.215 1.00 0.00 H new ATOM 240 N PRO A 18 -4.477 4.244 7.663 1.00 0.00 N ATOM 241 CA PRO A 18 -4.913 2.925 7.205 1.00 0.00 C ATOM 242 C PRO A 18 -5.375 3.042 5.746 1.00 0.00 C ATOM 243 O PRO A 18 -5.895 4.074 5.334 1.00 0.00 O ATOM 244 CB PRO A 18 -6.107 2.588 8.106 1.00 0.00 C ATOM 245 CG PRO A 18 -6.673 3.950 8.518 1.00 0.00 C ATOM 246 CD PRO A 18 -5.456 4.881 8.545 1.00 0.00 C ATOM 0 HA PRO A 18 -4.131 2.167 7.255 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.850 1.994 7.574 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.797 2.008 8.975 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.423 4.299 7.809 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.156 3.900 9.494 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.714 5.880 8.193 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.065 4.991 9.556 1.00 0.00 H new ATOM 254 N PHE A 19 -5.134 1.961 4.997 1.00 0.00 N ATOM 255 CA PHE A 19 -5.569 1.877 3.613 1.00 0.00 C ATOM 256 C PHE A 19 -6.609 0.746 3.555 1.00 0.00 C ATOM 257 O PHE A 19 -6.434 -0.314 4.141 1.00 0.00 O ATOM 258 CB PHE A 19 -4.424 1.657 2.607 1.00 0.00 C ATOM 259 CG PHE A 19 -3.515 0.459 2.885 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.723 0.322 4.041 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.427 -0.539 1.907 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.824 -0.724 4.169 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.516 -1.610 2.047 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.707 -1.676 3.170 1.00 0.00 C ATOM 0 H PHE A 19 -4.639 1.135 5.333 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.996 2.833 3.309 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.856 1.538 1.613 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.810 2.557 2.582 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.818 1.043 4.840 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.063 -0.490 1.035 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.210 -0.798 5.054 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -2.451 -2.372 1.284 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.983 -2.472 3.266 1.00 0.00 H new ATOM 274 N ARG A 20 -7.715 1.049 2.858 1.00 0.00 N ATOM 275 CA ARG A 20 -8.832 0.124 2.742 1.00 0.00 C ATOM 276 C ARG A 20 -8.711 -0.578 1.374 1.00 0.00 C ATOM 277 O ARG A 20 -8.695 0.073 0.333 1.00 0.00 O ATOM 278 CB ARG A 20 -10.124 0.958 2.884 1.00 0.00 C ATOM 279 CG ARG A 20 -11.317 0.221 3.509 1.00 0.00 C ATOM 280 CD ARG A 20 -11.907 -0.939 2.654 1.00 0.00 C ATOM 281 NE ARG A 20 -11.849 -0.726 1.186 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.420 0.326 0.568 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.047 1.283 1.235 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.322 0.406 -0.744 1.00 0.00 N ATOM 0 H ARG A 20 -7.851 1.933 2.368 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.842 -0.650 3.510 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.904 1.837 3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.416 1.316 1.897 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.009 -0.182 4.474 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.108 0.945 3.704 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.371 -1.857 2.895 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.947 -1.092 2.943 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.352 -1.411 0.617 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.110 1.239 2.252 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.467 2.064 0.732 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.824 -0.317 -1.263 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.744 1.191 -1.240 1.00 0.00 H new ATOM 298 N PHE A 21 -8.596 -1.918 1.444 1.00 0.00 N ATOM 299 CA PHE A 21 -8.411 -2.769 0.268 1.00 0.00 C ATOM 300 C PHE A 21 -9.271 -4.017 0.499 1.00 0.00 C ATOM 301 O PHE A 21 -9.481 -4.423 1.628 1.00 0.00 O ATOM 302 CB PHE A 21 -6.917 -3.118 0.177 1.00 0.00 C ATOM 303 CG PHE A 21 -6.593 -4.153 -0.870 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.065 -4.034 -2.168 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.807 -5.249 -0.548 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.738 -4.969 -3.140 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.473 -6.193 -1.512 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.933 -6.051 -2.813 1.00 0.00 C ATOM 0 H PHE A 21 -8.630 -2.435 2.322 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.708 -2.290 -0.665 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.354 -2.210 -0.038 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.579 -3.480 1.148 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.699 -3.199 -2.427 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.450 -5.371 0.464 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.109 -4.855 -4.148 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.855 -7.038 -1.248 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.666 -6.778 -3.566 1.00 0.00 H new ATOM 318 N GLN A 22 -9.794 -4.587 -0.592 1.00 0.00 N ATOM 319 CA GLN A 22 -10.678 -5.749 -0.543 1.00 0.00 C ATOM 320 C GLN A 22 -11.921 -5.509 0.360 1.00 0.00 C ATOM 321 O GLN A 22 -12.540 -6.454 0.832 1.00 0.00 O ATOM 322 CB GLN A 22 -9.969 -7.040 -0.038 1.00 0.00 C ATOM 323 CG GLN A 22 -8.708 -7.511 -0.801 1.00 0.00 C ATOM 324 CD GLN A 22 -7.865 -8.478 0.050 1.00 0.00 C ATOM 325 OE1 GLN A 22 -6.644 -8.399 0.109 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.578 -9.391 0.719 1.00 0.00 N ATOM 0 H GLN A 22 -9.613 -4.251 -1.538 1.00 0.00 H new ATOM 0 HA GLN A 22 -10.988 -5.892 -1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.692 -6.885 1.005 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.696 -7.852 -0.057 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.004 -8.003 -1.728 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.104 -6.647 -1.078 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -9.594 -9.409 0.631 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.106 -10.069 1.317 1.00 0.00 H new ATOM 335 N GLY A 23 -12.237 -4.222 0.614 1.00 0.00 N ATOM 336 CA GLY A 23 -13.355 -3.927 1.514 1.00 0.00 C ATOM 337 C GLY A 23 -12.996 -4.074 3.017 1.00 0.00 C ATOM 338 O GLY A 23 -13.857 -3.953 3.878 1.00 0.00 O ATOM 0 H GLY A 23 -11.756 -3.410 0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.701 -2.910 1.329 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.185 -4.594 1.280 1.00 0.00 H new ATOM 342 N THR A 24 -11.699 -4.314 3.291 1.00 0.00 N ATOM 343 CA THR A 24 -11.157 -4.464 4.639 1.00 0.00 C ATOM 344 C THR A 24 -10.075 -3.387 4.878 1.00 0.00 C ATOM 345 O THR A 24 -9.441 -2.902 3.951 1.00 0.00 O ATOM 346 CB THR A 24 -10.566 -5.886 4.737 1.00 0.00 C ATOM 347 OG1 THR A 24 -11.462 -6.844 4.209 1.00 0.00 O ATOM 348 CG2 THR A 24 -10.154 -6.287 6.160 1.00 0.00 C ATOM 0 H THR A 24 -10.992 -4.409 2.562 1.00 0.00 H new ATOM 0 HA THR A 24 -11.926 -4.332 5.400 1.00 0.00 H new ATOM 0 HB THR A 24 -9.654 -5.865 4.140 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.065 -7.737 4.280 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.748 -7.298 6.150 1.00 0.00 H new ATOM 0 HG22 THR A 24 -9.396 -5.595 6.528 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.025 -6.253 6.814 1.00 0.00 H new ATOM 356 N SER A 25 -9.905 -3.028 6.161 1.00 0.00 N ATOM 357 CA SER A 25 -8.926 -2.026 6.562 1.00 0.00 C ATOM 358 C SER A 25 -7.566 -2.699 6.859 1.00 0.00 C ATOM 359 O SER A 25 -7.488 -3.720 7.530 1.00 0.00 O ATOM 360 CB SER A 25 -9.497 -1.331 7.808 1.00 0.00 C ATOM 361 OG SER A 25 -10.322 -2.254 8.517 1.00 0.00 O ATOM 0 H SER A 25 -10.439 -3.423 6.935 1.00 0.00 H new ATOM 0 HA SER A 25 -8.748 -1.297 5.771 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.687 -0.981 8.448 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.076 -0.454 7.518 1.00 0.00 H new ATOM 0 HG SER A 25 -10.689 -1.819 9.315 1.00 0.00 H new ATOM 367 N TYR A 26 -6.513 -2.057 6.316 1.00 0.00 N ATOM 368 CA TYR A 26 -5.129 -2.492 6.474 1.00 0.00 C ATOM 369 C TYR A 26 -4.376 -1.315 7.111 1.00 0.00 C ATOM 370 O TYR A 26 -4.549 -0.176 6.695 1.00 0.00 O ATOM 371 CB TYR A 26 -4.477 -2.792 5.109 1.00 0.00 C ATOM 372 CG TYR A 26 -5.054 -3.974 4.371 1.00 0.00 C ATOM 373 CD1 TYR A 26 -6.372 -3.978 3.934 1.00 0.00 C ATOM 374 CD2 TYR A 26 -4.268 -5.090 4.097 1.00 0.00 C ATOM 375 CE1 TYR A 26 -6.895 -5.091 3.301 1.00 0.00 C ATOM 376 CE2 TYR A 26 -4.789 -6.192 3.430 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.122 -6.207 3.062 1.00 0.00 C ATOM 378 OH TYR A 26 -6.704 -7.312 2.478 1.00 0.00 O ATOM 0 H TYR A 26 -6.611 -1.214 5.751 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.092 -3.399 7.077 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.570 -1.908 4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.412 -2.964 5.262 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.992 -3.107 4.089 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.234 -5.099 4.409 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.929 -5.086 2.988 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.154 -7.035 3.199 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.290 -7.477 1.605 1.00 0.00 H new ATOM 388 N ASP A 27 -3.552 -1.634 8.130 1.00 0.00 N ATOM 389 CA ASP A 27 -2.792 -0.594 8.834 1.00 0.00 C ATOM 390 C ASP A 27 -1.302 -0.978 8.923 1.00 0.00 C ATOM 391 O ASP A 27 -0.590 -0.618 9.851 1.00 0.00 O ATOM 392 CB ASP A 27 -3.447 -0.371 10.212 1.00 0.00 C ATOM 393 CG ASP A 27 -3.153 1.027 10.785 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.443 2.010 10.105 1.00 0.00 O ATOM 395 OD2 ASP A 27 -2.661 1.120 11.907 1.00 0.00 O ATOM 0 H ASP A 27 -3.401 -2.582 8.474 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.820 0.348 8.287 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.525 -0.505 10.124 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.088 -1.129 10.908 1.00 0.00 H new ATOM 400 N SER A 28 -0.861 -1.754 7.913 1.00 0.00 N ATOM 401 CA SER A 28 0.520 -2.211 7.928 1.00 0.00 C ATOM 402 C SER A 28 0.868 -2.735 6.527 1.00 0.00 C ATOM 403 O SER A 28 -0.001 -2.950 5.689 1.00 0.00 O ATOM 404 CB SER A 28 0.651 -3.324 9.001 1.00 0.00 C ATOM 405 OG SER A 28 -0.336 -4.316 8.734 1.00 0.00 O ATOM 0 H SER A 28 -1.420 -2.060 7.116 1.00 0.00 H new ATOM 0 HA SER A 28 1.211 -1.406 8.178 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.648 -3.763 8.974 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.512 -2.908 9.999 1.00 0.00 H new ATOM 0 HG SER A 28 -0.270 -5.031 9.401 1.00 0.00 H new ATOM 411 N CYS A 29 2.188 -2.932 6.341 1.00 0.00 N ATOM 412 CA CYS A 29 2.733 -3.467 5.096 1.00 0.00 C ATOM 413 C CYS A 29 2.095 -4.837 4.757 1.00 0.00 C ATOM 414 O CYS A 29 2.188 -5.759 5.563 1.00 0.00 O ATOM 415 CB CYS A 29 4.217 -3.693 5.362 1.00 0.00 C ATOM 416 SG CYS A 29 5.079 -2.162 5.808 1.00 0.00 S ATOM 0 H CYS A 29 2.894 -2.724 7.048 1.00 0.00 H new ATOM 0 HA CYS A 29 2.540 -2.784 4.268 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.333 -4.420 6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.681 -4.123 4.475 1.00 0.00 H new ATOM 0 HG CYS A 29 4.315 -1.441 6.574 1.00 0.00 H new ATOM 421 N THR A 30 1.453 -4.952 3.569 1.00 0.00 N ATOM 422 CA THR A 30 0.754 -6.195 3.222 1.00 0.00 C ATOM 423 C THR A 30 1.359 -6.836 1.962 1.00 0.00 C ATOM 424 O THR A 30 1.828 -6.158 1.060 1.00 0.00 O ATOM 425 CB THR A 30 -0.743 -5.864 3.031 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.527 -7.013 2.788 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.022 -4.980 1.803 1.00 0.00 C ATOM 0 H THR A 30 1.409 -4.220 2.861 1.00 0.00 H new ATOM 0 HA THR A 30 0.866 -6.925 4.023 1.00 0.00 H new ATOM 0 HB THR A 30 -0.999 -5.364 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.616 -7.529 3.616 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.092 -4.787 1.729 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.489 -4.035 1.906 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.683 -5.491 0.902 1.00 0.00 H new ATOM 435 N THR A 31 1.299 -8.181 1.954 1.00 0.00 N ATOM 436 CA THR A 31 1.722 -8.972 0.797 1.00 0.00 C ATOM 437 C THR A 31 0.521 -9.202 -0.141 1.00 0.00 C ATOM 438 O THR A 31 0.650 -9.387 -1.344 1.00 0.00 O ATOM 439 CB THR A 31 2.275 -10.341 1.270 1.00 0.00 C ATOM 440 OG1 THR A 31 2.156 -10.483 2.686 1.00 0.00 O ATOM 441 CG2 THR A 31 3.743 -10.525 0.866 1.00 0.00 C ATOM 0 H THR A 31 0.961 -8.737 2.739 1.00 0.00 H new ATOM 0 HA THR A 31 2.503 -8.432 0.262 1.00 0.00 H new ATOM 0 HB THR A 31 1.676 -11.109 0.780 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.208 -10.518 2.933 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.097 -11.495 1.214 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.831 -10.474 -0.219 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.346 -9.736 1.316 1.00 0.00 H new ATOM 449 N GLU A 32 -0.649 -9.219 0.511 1.00 0.00 N ATOM 450 CA GLU A 32 -1.922 -9.524 -0.092 1.00 0.00 C ATOM 451 C GLU A 32 -2.181 -8.577 -1.278 1.00 0.00 C ATOM 452 O GLU A 32 -2.376 -7.379 -1.120 1.00 0.00 O ATOM 453 CB GLU A 32 -2.988 -9.429 1.019 1.00 0.00 C ATOM 454 CG GLU A 32 -2.735 -10.389 2.216 1.00 0.00 C ATOM 455 CD GLU A 32 -1.741 -9.868 3.285 1.00 0.00 C ATOM 456 OE1 GLU A 32 -0.536 -10.098 3.165 1.00 0.00 O ATOM 457 OE2 GLU A 32 -2.170 -9.209 4.228 1.00 0.00 O ATOM 0 H GLU A 32 -0.721 -9.011 1.507 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.949 -10.531 -0.509 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.024 -8.404 1.389 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.966 -9.648 0.591 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.689 -10.597 2.701 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.362 -11.337 1.828 1.00 0.00 H new ATOM 464 N GLY A 33 -2.137 -9.194 -2.476 1.00 0.00 N ATOM 465 CA GLY A 33 -2.331 -8.458 -3.722 1.00 0.00 C ATOM 466 C GLY A 33 -1.161 -8.665 -4.694 1.00 0.00 C ATOM 467 O GLY A 33 -1.305 -8.469 -5.893 1.00 0.00 O ATOM 0 H GLY A 33 -1.970 -10.193 -2.597 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.258 -8.782 -4.195 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.439 -7.396 -3.504 1.00 0.00 H new ATOM 471 N ARG A 34 -0.002 -9.064 -4.131 1.00 0.00 N ATOM 472 CA ARG A 34 1.181 -9.278 -4.988 1.00 0.00 C ATOM 473 C ARG A 34 1.660 -10.723 -4.812 1.00 0.00 C ATOM 474 O ARG A 34 1.486 -11.333 -3.767 1.00 0.00 O ATOM 475 CB ARG A 34 2.296 -8.319 -4.554 1.00 0.00 C ATOM 476 CG ARG A 34 1.907 -6.843 -4.745 1.00 0.00 C ATOM 477 CD ARG A 34 3.129 -5.910 -4.637 1.00 0.00 C ATOM 478 NE ARG A 34 3.940 -6.004 -5.865 1.00 0.00 N ATOM 479 CZ ARG A 34 3.888 -5.095 -6.869 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.073 -4.050 -6.802 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.667 -5.247 -7.931 1.00 0.00 N ATOM 0 H ARG A 34 0.139 -9.238 -3.136 1.00 0.00 H new ATOM 0 HA ARG A 34 0.927 -9.094 -6.032 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.536 -8.496 -3.506 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.198 -8.531 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.437 -6.714 -5.720 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.168 -6.562 -3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.801 -4.882 -4.485 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.731 -6.184 -3.771 1.00 0.00 H new ATOM 0 HE ARG A 34 4.575 -6.796 -5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.474 -3.922 -5.986 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.046 -3.375 -7.566 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.300 -6.044 -7.989 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.633 -4.567 -8.690 1.00 0.00 H new ATOM 495 N THR A 35 2.271 -11.226 -5.906 1.00 0.00 N ATOM 496 CA THR A 35 2.807 -12.586 -5.929 1.00 0.00 C ATOM 497 C THR A 35 4.301 -12.565 -6.324 1.00 0.00 C ATOM 498 O THR A 35 4.848 -13.552 -6.795 1.00 0.00 O ATOM 499 CB THR A 35 1.963 -13.414 -6.920 1.00 0.00 C ATOM 500 OG1 THR A 35 0.584 -13.127 -6.765 1.00 0.00 O ATOM 501 CG2 THR A 35 2.105 -14.922 -6.701 1.00 0.00 C ATOM 0 H THR A 35 2.400 -10.708 -6.775 1.00 0.00 H new ATOM 0 HA THR A 35 2.748 -13.042 -4.941 1.00 0.00 H new ATOM 0 HB THR A 35 2.331 -13.142 -7.909 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.065 -13.660 -7.403 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.489 -15.455 -7.426 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.148 -15.212 -6.828 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.779 -15.175 -5.692 1.00 0.00 H new ATOM 509 N ASP A 36 4.920 -11.385 -6.118 1.00 0.00 N ATOM 510 CA ASP A 36 6.317 -11.166 -6.500 1.00 0.00 C ATOM 511 C ASP A 36 7.260 -11.018 -5.287 1.00 0.00 C ATOM 512 O ASP A 36 8.460 -10.828 -5.450 1.00 0.00 O ATOM 513 CB ASP A 36 6.390 -9.929 -7.413 1.00 0.00 C ATOM 514 CG ASP A 36 5.852 -8.636 -6.778 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.557 -8.602 -5.584 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.722 -7.650 -7.495 1.00 0.00 O ATOM 0 H ASP A 36 4.470 -10.576 -5.690 1.00 0.00 H new ATOM 0 HA ASP A 36 6.665 -12.050 -7.034 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.428 -9.770 -7.707 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.828 -10.132 -8.325 1.00 0.00 H new ATOM 521 N GLY A 37 6.679 -11.147 -4.073 1.00 0.00 N ATOM 522 CA GLY A 37 7.490 -11.104 -2.859 1.00 0.00 C ATOM 523 C GLY A 37 7.496 -9.747 -2.150 1.00 0.00 C ATOM 524 O GLY A 37 7.938 -9.651 -1.012 1.00 0.00 O ATOM 0 H GLY A 37 5.679 -11.278 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.124 -11.861 -2.165 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.516 -11.373 -3.112 1.00 0.00 H new ATOM 528 N TYR A 38 7.034 -8.700 -2.858 1.00 0.00 N ATOM 529 CA TYR A 38 7.139 -7.360 -2.276 1.00 0.00 C ATOM 530 C TYR A 38 5.879 -6.996 -1.482 1.00 0.00 C ATOM 531 O TYR A 38 4.756 -7.326 -1.842 1.00 0.00 O ATOM 532 CB TYR A 38 7.501 -6.357 -3.386 1.00 0.00 C ATOM 533 CG TYR A 38 8.611 -6.931 -4.233 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.777 -7.428 -3.665 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.469 -7.053 -5.603 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.721 -8.079 -4.425 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.411 -7.704 -6.366 1.00 0.00 C ATOM 538 CZ TYR A 38 10.543 -8.239 -5.784 1.00 0.00 C ATOM 539 OH TYR A 38 11.466 -8.932 -6.535 1.00 0.00 O ATOM 0 H TYR A 38 6.608 -8.752 -3.783 1.00 0.00 H new ATOM 0 HA TYR A 38 7.944 -7.328 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.627 -6.149 -4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.815 -5.409 -2.948 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.946 -7.301 -2.606 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.600 -6.628 -6.084 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.611 -8.469 -3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.263 -7.798 -7.432 1.00 0.00 H new ATOM 0 HH TYR A 38 11.180 -8.947 -7.472 1.00 0.00 H new ATOM 549 N ARG A 39 6.164 -6.309 -0.360 1.00 0.00 N ATOM 550 CA ARG A 39 5.072 -5.866 0.532 1.00 0.00 C ATOM 551 C ARG A 39 4.751 -4.428 0.109 1.00 0.00 C ATOM 552 O ARG A 39 5.657 -3.647 -0.158 1.00 0.00 O ATOM 553 CB ARG A 39 5.578 -5.963 1.990 1.00 0.00 C ATOM 554 CG ARG A 39 6.037 -7.388 2.359 1.00 0.00 C ATOM 555 CD ARG A 39 6.290 -7.599 3.870 1.00 0.00 C ATOM 556 NE ARG A 39 5.046 -7.497 4.641 1.00 0.00 N ATOM 557 CZ ARG A 39 4.066 -8.429 4.559 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.259 -9.535 3.852 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.900 -8.237 5.165 1.00 0.00 N ATOM 0 H ARG A 39 7.104 -6.055 -0.055 1.00 0.00 H new ATOM 0 HA ARG A 39 4.169 -6.473 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.407 -5.269 2.131 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.784 -5.653 2.669 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.281 -8.099 2.025 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.952 -7.616 1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.741 -8.578 4.032 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.003 -6.857 4.228 1.00 0.00 H new ATOM 0 HE ARG A 39 4.914 -6.697 5.260 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.145 -9.684 3.370 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.521 -10.236 3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 39 2.737 -7.383 5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.168 -8.944 5.098 1.00 0.00 H new ATOM 573 N TRP A 40 3.439 -4.128 0.010 1.00 0.00 N ATOM 574 CA TRP A 40 2.992 -2.820 -0.442 1.00 0.00 C ATOM 575 C TRP A 40 2.096 -2.174 0.624 1.00 0.00 C ATOM 576 O TRP A 40 1.598 -2.831 1.533 1.00 0.00 O ATOM 577 CB TRP A 40 2.299 -2.938 -1.816 1.00 0.00 C ATOM 578 CG TRP A 40 0.982 -3.687 -1.716 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.828 -5.078 -1.707 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.350 -3.130 -1.621 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.488 -5.380 -1.622 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.241 -4.222 -1.572 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.848 -1.854 -1.571 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.584 -4.012 -1.480 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.228 -1.630 -1.475 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.099 -2.720 -1.434 1.00 0.00 C ATOM 0 H TRP A 40 2.686 -4.777 0.238 1.00 0.00 H new ATOM 0 HA TRP A 40 3.851 -2.163 -0.578 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.122 -1.942 -2.221 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.959 -3.453 -2.514 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.632 -5.797 -1.760 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.869 -6.326 -1.598 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.171 -1.014 -1.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.256 -4.857 -1.442 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.614 -0.622 -1.433 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.165 -2.562 -1.367 1.00 0.00 H new ATOM 597 N CYS A 41 1.939 -0.849 0.452 1.00 0.00 N ATOM 598 CA CYS A 41 1.090 -0.025 1.284 1.00 0.00 C ATOM 599 C CYS A 41 0.218 0.813 0.347 1.00 0.00 C ATOM 600 O CYS A 41 0.652 1.208 -0.730 1.00 0.00 O ATOM 601 CB CYS A 41 1.955 0.914 2.123 1.00 0.00 C ATOM 602 SG CYS A 41 3.007 1.968 1.082 1.00 0.00 S ATOM 0 H CYS A 41 2.413 -0.327 -0.285 1.00 0.00 H new ATOM 0 HA CYS A 41 0.484 -0.641 1.948 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.315 1.540 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.580 0.328 2.797 1.00 0.00 H new ATOM 607 N GLY A 42 -1.014 1.083 0.803 1.00 0.00 N ATOM 608 CA GLY A 42 -1.864 1.961 0.014 1.00 0.00 C ATOM 609 C GLY A 42 -1.352 3.394 0.188 1.00 0.00 C ATOM 610 O GLY A 42 -0.706 3.721 1.179 1.00 0.00 O ATOM 0 H GLY A 42 -1.420 0.725 1.667 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.840 1.672 -1.037 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.901 1.884 0.342 1.00 0.00 H new ATOM 614 N THR A 43 -1.671 4.218 -0.823 1.00 0.00 N ATOM 615 CA THR A 43 -1.256 5.619 -0.773 1.00 0.00 C ATOM 616 C THR A 43 -2.447 6.546 -0.964 1.00 0.00 C ATOM 617 O THR A 43 -2.335 7.698 -1.369 1.00 0.00 O ATOM 618 CB THR A 43 -0.116 5.832 -1.760 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.297 5.108 -2.957 1.00 0.00 O ATOM 620 CG2 THR A 43 1.162 5.307 -1.116 1.00 0.00 C ATOM 0 H THR A 43 -2.196 3.947 -1.655 1.00 0.00 H new ATOM 0 HA THR A 43 -0.868 5.874 0.213 1.00 0.00 H new ATOM 0 HB THR A 43 -0.075 6.895 -1.997 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.248 4.906 -3.076 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.998 5.446 -1.801 1.00 0.00 H new ATOM 0 HG22 THR A 43 1.355 5.853 -0.192 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.048 4.246 -0.893 1.00 0.00 H new ATOM 628 N THR A 44 -3.602 5.958 -0.636 1.00 0.00 N ATOM 629 CA THR A 44 -4.869 6.647 -0.692 1.00 0.00 C ATOM 630 C THR A 44 -5.803 5.743 0.122 1.00 0.00 C ATOM 631 O THR A 44 -5.655 4.527 0.114 1.00 0.00 O ATOM 632 CB THR A 44 -5.306 6.893 -2.152 1.00 0.00 C ATOM 633 OG1 THR A 44 -4.212 6.966 -3.048 1.00 0.00 O ATOM 634 CG2 THR A 44 -6.131 8.184 -2.279 1.00 0.00 C ATOM 0 H THR A 44 -3.671 4.989 -0.325 1.00 0.00 H new ATOM 0 HA THR A 44 -4.853 7.654 -0.275 1.00 0.00 H new ATOM 0 HB THR A 44 -5.917 6.032 -2.423 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.535 7.576 -2.688 1.00 0.00 H new ATOM 0 HG21 THR A 44 -6.423 8.328 -3.319 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.024 8.108 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.532 9.033 -1.949 1.00 0.00 H new ATOM 642 N GLU A 45 -6.696 6.397 0.885 1.00 0.00 N ATOM 643 CA GLU A 45 -7.521 5.662 1.843 1.00 0.00 C ATOM 644 C GLU A 45 -8.422 4.558 1.231 1.00 0.00 C ATOM 645 O GLU A 45 -8.620 3.523 1.856 1.00 0.00 O ATOM 646 CB GLU A 45 -8.318 6.640 2.744 1.00 0.00 C ATOM 647 CG GLU A 45 -8.881 5.928 3.982 1.00 0.00 C ATOM 648 CD GLU A 45 -8.996 6.882 5.181 1.00 0.00 C ATOM 649 OE1 GLU A 45 -7.967 7.159 5.802 1.00 0.00 O ATOM 650 OE2 GLU A 45 -10.095 7.341 5.475 1.00 0.00 O ATOM 0 H GLU A 45 -6.858 7.404 0.856 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.819 5.104 2.463 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -7.670 7.459 3.057 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.135 7.080 2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.863 5.515 3.750 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.236 5.089 4.244 1.00 0.00 H new ATOM 657 N ASP A 46 -8.956 4.806 0.015 1.00 0.00 N ATOM 658 CA ASP A 46 -9.842 3.804 -0.615 1.00 0.00 C ATOM 659 C ASP A 46 -9.077 3.193 -1.792 1.00 0.00 C ATOM 660 O ASP A 46 -9.261 3.544 -2.949 1.00 0.00 O ATOM 661 CB ASP A 46 -11.200 4.410 -1.051 1.00 0.00 C ATOM 662 CG ASP A 46 -12.211 3.308 -1.387 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.997 2.553 -2.332 1.00 0.00 O ATOM 664 OD2 ASP A 46 -13.200 3.160 -0.673 1.00 0.00 O ATOM 0 H ASP A 46 -8.799 5.653 -0.530 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.100 3.029 0.107 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.594 5.039 -0.253 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.054 5.051 -1.920 1.00 0.00 H new ATOM 669 N TYR A 47 -8.167 2.274 -1.417 1.00 0.00 N ATOM 670 CA TYR A 47 -7.279 1.703 -2.441 1.00 0.00 C ATOM 671 C TYR A 47 -8.058 1.043 -3.582 1.00 0.00 C ATOM 672 O TYR A 47 -7.666 1.111 -4.744 1.00 0.00 O ATOM 673 CB TYR A 47 -6.322 0.672 -1.819 1.00 0.00 C ATOM 674 CG TYR A 47 -5.393 0.146 -2.876 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.261 0.861 -3.226 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.668 -1.038 -3.547 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.421 0.395 -4.216 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.820 -1.507 -4.536 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.705 -0.774 -4.896 1.00 0.00 C ATOM 680 OH TYR A 47 -2.904 -1.173 -5.944 1.00 0.00 O ATOM 0 H TYR A 47 -8.031 1.928 -0.467 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.708 2.534 -2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.750 1.132 -1.013 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.890 -0.148 -1.379 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.034 1.789 -2.721 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.555 -1.600 -3.294 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.529 0.952 -4.463 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.030 -2.446 -5.026 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.814 -0.438 -6.586 1.00 0.00 H new ATOM 690 N ASP A 48 -9.166 0.391 -3.183 1.00 0.00 N ATOM 691 CA ASP A 48 -9.945 -0.327 -4.180 1.00 0.00 C ATOM 692 C ASP A 48 -10.367 0.611 -5.324 1.00 0.00 C ATOM 693 O ASP A 48 -10.340 0.251 -6.495 1.00 0.00 O ATOM 694 CB ASP A 48 -11.191 -0.986 -3.560 1.00 0.00 C ATOM 695 CG ASP A 48 -10.803 -2.057 -2.530 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.105 -2.992 -2.904 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.194 -1.954 -1.364 1.00 0.00 O ATOM 0 H ASP A 48 -9.520 0.351 -2.227 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.306 -1.114 -4.581 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.807 -0.225 -3.081 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.796 -1.437 -4.347 1.00 0.00 H new ATOM 702 N ARG A 49 -10.742 1.840 -4.926 1.00 0.00 N ATOM 703 CA ARG A 49 -11.096 2.853 -5.909 1.00 0.00 C ATOM 704 C ARG A 49 -9.807 3.446 -6.542 1.00 0.00 C ATOM 705 O ARG A 49 -9.600 3.355 -7.749 1.00 0.00 O ATOM 706 CB ARG A 49 -11.998 3.895 -5.205 1.00 0.00 C ATOM 707 CG ARG A 49 -12.423 5.142 -6.004 1.00 0.00 C ATOM 708 CD ARG A 49 -12.819 6.326 -5.039 1.00 0.00 C ATOM 709 NE ARG A 49 -11.624 6.798 -4.326 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.666 7.448 -3.142 1.00 0.00 C ATOM 711 NH1 ARG A 49 -12.829 7.773 -2.586 1.00 0.00 N ATOM 712 NH2 ARG A 49 -10.526 7.752 -2.534 1.00 0.00 N ATOM 0 H ARG A 49 -10.804 2.141 -3.953 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.662 2.439 -6.744 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.903 3.385 -4.876 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.479 4.234 -4.308 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.607 5.456 -6.655 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.267 4.895 -6.648 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -13.261 7.142 -5.610 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -13.573 5.992 -4.326 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.712 6.625 -4.748 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -13.703 7.532 -3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.847 8.264 -1.692 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.636 7.495 -2.961 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.540 8.242 -1.640 1.00 0.00 H new ATOM 726 N ASP A 50 -8.988 4.058 -5.669 1.00 0.00 N ATOM 727 CA ASP A 50 -7.778 4.807 -6.005 1.00 0.00 C ATOM 728 C ASP A 50 -6.755 4.071 -6.916 1.00 0.00 C ATOM 729 O ASP A 50 -6.376 4.618 -7.942 1.00 0.00 O ATOM 730 CB ASP A 50 -7.165 5.371 -4.702 1.00 0.00 C ATOM 731 CG ASP A 50 -8.164 6.277 -3.948 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.817 7.105 -4.576 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.300 6.183 -2.728 1.00 0.00 O ATOM 0 H ASP A 50 -9.165 4.039 -4.665 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.079 5.632 -6.651 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.861 4.547 -4.056 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.265 5.939 -4.939 1.00 0.00 H new ATOM 738 N LYS A 51 -6.319 2.850 -6.508 1.00 0.00 N ATOM 739 CA LYS A 51 -5.378 1.958 -7.237 1.00 0.00 C ATOM 740 C LYS A 51 -3.885 2.125 -6.872 1.00 0.00 C ATOM 741 O LYS A 51 -3.065 1.279 -7.224 1.00 0.00 O ATOM 742 CB LYS A 51 -5.328 2.139 -8.787 1.00 0.00 C ATOM 743 CG LYS A 51 -6.645 1.879 -9.592 1.00 0.00 C ATOM 744 CD LYS A 51 -7.170 0.439 -9.471 1.00 0.00 C ATOM 745 CE LYS A 51 -8.226 0.276 -8.382 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.442 1.011 -8.713 1.00 0.00 N ATOM 0 H LYS A 51 -6.627 2.443 -5.625 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.802 1.002 -6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.003 3.158 -8.995 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.559 1.473 -9.178 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.415 2.567 -9.244 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.468 2.104 -10.644 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.593 0.131 -10.427 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.335 -0.229 -9.262 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -8.460 -0.781 -8.254 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -7.830 0.632 -7.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.231 0.653 -8.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.301 2.022 -8.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.662 0.882 -9.721 1.00 0.00 H new ATOM 760 N LYS A 52 -3.553 3.276 -6.271 1.00 0.00 N ATOM 761 CA LYS A 52 -2.144 3.670 -6.196 1.00 0.00 C ATOM 762 C LYS A 52 -1.534 3.310 -4.833 1.00 0.00 C ATOM 763 O LYS A 52 -2.166 3.453 -3.786 1.00 0.00 O ATOM 764 CB LYS A 52 -2.057 5.181 -6.495 1.00 0.00 C ATOM 765 CG LYS A 52 -2.898 5.677 -7.708 1.00 0.00 C ATOM 766 CD LYS A 52 -2.609 5.029 -9.083 1.00 0.00 C ATOM 767 CE LYS A 52 -1.150 5.184 -9.527 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.833 6.541 -9.958 1.00 0.00 N ATOM 0 H LYS A 52 -4.213 3.927 -5.846 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.559 3.122 -6.935 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.376 5.728 -5.607 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.013 5.439 -6.670 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -3.951 5.520 -7.475 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.750 6.753 -7.804 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.858 3.969 -9.038 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.260 5.477 -9.833 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.493 4.906 -8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.948 4.491 -10.344 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.160 6.585 -10.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -1.451 6.807 -10.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.982 7.200 -9.167 1.00 0.00 H new ATOM 782 N TYR A 53 -0.298 2.771 -4.938 1.00 0.00 N ATOM 783 CA TYR A 53 0.421 2.227 -3.797 1.00 0.00 C ATOM 784 C TYR A 53 1.904 2.632 -3.818 1.00 0.00 C ATOM 785 O TYR A 53 2.440 3.147 -4.790 1.00 0.00 O ATOM 786 CB TYR A 53 0.349 0.681 -3.853 1.00 0.00 C ATOM 787 CG TYR A 53 1.122 0.088 -5.008 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.554 -0.004 -6.271 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.418 -0.383 -4.827 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.245 -0.586 -7.325 1.00 0.00 C ATOM 791 CE2 TYR A 53 3.117 -0.953 -5.877 1.00 0.00 C ATOM 792 CZ TYR A 53 2.523 -1.084 -7.120 1.00 0.00 C ATOM 793 OH TYR A 53 3.201 -1.750 -8.125 1.00 0.00 O ATOM 0 H TYR A 53 0.214 2.708 -5.818 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.039 2.619 -2.890 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.734 0.272 -2.919 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.695 0.375 -3.928 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.441 0.383 -6.436 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.884 -0.303 -3.856 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.789 -0.651 -8.302 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.130 -1.297 -5.726 1.00 0.00 H new ATOM 0 HH TYR A 53 4.144 -1.844 -7.877 1.00 0.00 H new ATOM 803 N GLY A 54 2.520 2.260 -2.686 1.00 0.00 N ATOM 804 CA GLY A 54 3.960 2.375 -2.449 1.00 0.00 C ATOM 805 C GLY A 54 4.461 1.001 -1.962 1.00 0.00 C ATOM 806 O GLY A 54 3.647 0.127 -1.676 1.00 0.00 O ATOM 0 H GLY A 54 2.016 1.862 -1.894 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.477 2.670 -3.363 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.166 3.144 -1.704 1.00 0.00 H new ATOM 810 N PHE A 55 5.804 0.839 -1.843 1.00 0.00 N ATOM 811 CA PHE A 55 6.326 -0.406 -1.278 1.00 0.00 C ATOM 812 C PHE A 55 6.561 -0.093 0.198 1.00 0.00 C ATOM 813 O PHE A 55 6.909 1.022 0.563 1.00 0.00 O ATOM 814 CB PHE A 55 7.611 -0.952 -1.922 1.00 0.00 C ATOM 815 CG PHE A 55 7.371 -1.509 -3.298 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.393 -2.471 -3.533 1.00 0.00 C ATOM 817 CD2 PHE A 55 8.135 -1.063 -4.362 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.173 -2.945 -4.818 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.912 -1.525 -5.649 1.00 0.00 C ATOM 820 CZ PHE A 55 6.927 -2.471 -5.882 1.00 0.00 C ATOM 0 H PHE A 55 6.506 1.526 -2.119 1.00 0.00 H new ATOM 0 HA PHE A 55 5.606 -1.203 -1.462 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.352 -0.155 -1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.030 -1.731 -1.286 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.803 -2.850 -2.712 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.919 -0.342 -4.186 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.409 -3.689 -4.992 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.505 -1.148 -6.469 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.748 -2.836 -6.882 1.00 0.00 H new