USER MOD reduce.3.24.130724 H: found=0, std=0, add=337, rem=0, adj=15 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= 0.271 K(o=1.5,f=-4.3!) USER MOD Set 1.2: A 26 TYR OH : rot 37:sc= 1.21 USER MOD Single : A 9 ASN : amide:sc= 0.401 K(o=0.4,f=-9.1!) USER MOD Single : A 13 GLN : amide:sc= 0.555 K(o=0.56,f=-0.39) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 32:sc= 0.561 USER MOD Single : A 28 SER OG : rot -79:sc= 1.02 USER MOD Single : A 29 CYS SG : rot 119:sc= -0.145! USER MOD Single : A 30 THR OG1 : rot 175:sc= 0.982 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00535 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0383 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 THR OG1 : rot -50:sc= 1 USER MOD Single : A 44 THR OG1 : rot -53:sc= 1.42 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 167:sc= 2.19 (180deg=1.51) USER MOD Single : A 52 LYS NZ :NH3+ 144:sc= 0.68 (180deg=-1.77!) USER MOD Single : A 53 TYR OH : rot 151:sc= 0.92 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 7.472 1.872 -5.289 1.00 0.00 N ATOM 105 CA GLY A 8 6.070 2.292 -5.299 1.00 0.00 C ATOM 106 C GLY A 8 5.741 3.204 -6.493 1.00 0.00 C ATOM 107 O GLY A 8 6.628 3.804 -7.085 1.00 0.00 O ATOM 0 HA2 GLY A 8 5.429 1.411 -5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.844 2.817 -4.371 1.00 0.00 H new ATOM 111 N ASN A 9 4.431 3.242 -6.827 1.00 0.00 N ATOM 112 CA ASN A 9 4.005 3.974 -8.031 1.00 0.00 C ATOM 113 C ASN A 9 3.083 5.161 -7.725 1.00 0.00 C ATOM 114 O ASN A 9 2.670 5.878 -8.629 1.00 0.00 O ATOM 115 CB ASN A 9 3.342 3.008 -9.043 1.00 0.00 C ATOM 116 CG ASN A 9 1.956 2.482 -8.617 1.00 0.00 C ATOM 117 OD1 ASN A 9 1.369 2.911 -7.637 1.00 0.00 O ATOM 118 ND2 ASN A 9 1.434 1.543 -9.416 1.00 0.00 N ATOM 0 H ASN A 9 3.681 2.793 -6.301 1.00 0.00 H new ATOM 0 HA ASN A 9 4.906 4.397 -8.474 1.00 0.00 H new ATOM 0 HB2 ASN A 9 3.243 3.518 -10.001 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.005 2.158 -9.202 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.511 1.158 -9.215 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.959 1.213 -10.225 1.00 0.00 H new ATOM 125 N ALA A 10 2.779 5.348 -6.430 1.00 0.00 N ATOM 126 CA ALA A 10 1.869 6.421 -6.046 1.00 0.00 C ATOM 127 C ALA A 10 2.543 7.804 -6.013 1.00 0.00 C ATOM 128 O ALA A 10 2.545 8.452 -4.982 1.00 0.00 O ATOM 129 CB ALA A 10 1.310 6.083 -4.659 1.00 0.00 C ATOM 0 H ALA A 10 3.140 4.786 -5.659 1.00 0.00 H new ATOM 0 HA ALA A 10 1.080 6.486 -6.796 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.624 6.868 -4.342 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.778 5.132 -4.703 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.130 6.008 -3.945 1.00 0.00 H new ATOM 135 N GLU A 11 3.110 8.225 -7.164 1.00 0.00 N ATOM 136 CA GLU A 11 3.775 9.527 -7.323 1.00 0.00 C ATOM 137 C GLU A 11 4.783 9.882 -6.192 1.00 0.00 C ATOM 138 O GLU A 11 5.004 11.043 -5.876 1.00 0.00 O ATOM 139 CB GLU A 11 2.753 10.662 -7.575 1.00 0.00 C ATOM 140 CG GLU A 11 1.727 10.863 -6.445 1.00 0.00 C ATOM 141 CD GLU A 11 0.992 12.213 -6.522 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.510 12.560 -7.599 1.00 0.00 O ATOM 143 OE2 GLU A 11 0.906 12.900 -5.501 1.00 0.00 O ATOM 0 H GLU A 11 3.117 7.662 -8.014 1.00 0.00 H new ATOM 0 HA GLU A 11 4.392 9.426 -8.216 1.00 0.00 H new ATOM 0 HB2 GLU A 11 3.296 11.595 -7.725 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.218 10.452 -8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.995 10.056 -6.481 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.236 10.789 -5.484 1.00 0.00 H new ATOM 150 N GLY A 12 5.390 8.827 -5.608 1.00 0.00 N ATOM 151 CA GLY A 12 6.377 9.037 -4.534 1.00 0.00 C ATOM 152 C GLY A 12 5.706 9.266 -3.159 1.00 0.00 C ATOM 153 O GLY A 12 6.381 9.356 -2.141 1.00 0.00 O ATOM 0 H GLY A 12 5.220 7.852 -5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.036 8.171 -4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.001 9.896 -4.779 1.00 0.00 H new ATOM 157 N GLN A 13 4.361 9.352 -3.165 1.00 0.00 N ATOM 158 CA GLN A 13 3.603 9.510 -1.931 1.00 0.00 C ATOM 159 C GLN A 13 3.616 8.158 -1.176 1.00 0.00 C ATOM 160 O GLN A 13 3.237 7.132 -1.730 1.00 0.00 O ATOM 161 CB GLN A 13 2.143 9.903 -2.201 1.00 0.00 C ATOM 162 CG GLN A 13 1.966 11.250 -2.937 1.00 0.00 C ATOM 163 CD GLN A 13 1.749 12.441 -1.996 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.062 12.404 -0.813 1.00 0.00 O ATOM 165 NE2 GLN A 13 1.159 13.486 -2.594 1.00 0.00 N ATOM 0 H GLN A 13 3.790 9.314 -4.010 1.00 0.00 H new ATOM 0 HA GLN A 13 4.065 10.304 -1.345 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.672 9.117 -2.791 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.611 9.950 -1.251 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.848 11.438 -3.550 1.00 0.00 H new ATOM 0 HG3 GLN A 13 1.116 11.175 -3.616 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.928 13.442 -3.587 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.941 14.325 -2.056 1.00 0.00 H new ATOM 174 N PRO A 14 4.064 8.171 0.103 1.00 0.00 N ATOM 175 CA PRO A 14 4.071 6.966 0.919 1.00 0.00 C ATOM 176 C PRO A 14 2.637 6.537 1.298 1.00 0.00 C ATOM 177 O PRO A 14 1.719 7.347 1.333 1.00 0.00 O ATOM 178 CB PRO A 14 4.988 7.315 2.099 1.00 0.00 C ATOM 179 CG PRO A 14 4.987 8.849 2.187 1.00 0.00 C ATOM 180 CD PRO A 14 4.578 9.345 0.797 1.00 0.00 C ATOM 0 HA PRO A 14 4.452 6.084 0.404 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.622 6.870 3.024 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.996 6.933 1.938 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.288 9.197 2.948 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.972 9.226 2.463 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.819 10.124 0.866 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.428 9.774 0.267 1.00 0.00 H new ATOM 188 N CYS A 15 2.505 5.209 1.531 1.00 0.00 N ATOM 189 CA CYS A 15 1.224 4.591 1.861 1.00 0.00 C ATOM 190 C CYS A 15 0.511 5.329 2.983 1.00 0.00 C ATOM 191 O CYS A 15 1.111 5.950 3.854 1.00 0.00 O ATOM 192 CB CYS A 15 1.425 3.161 2.361 1.00 0.00 C ATOM 193 SG CYS A 15 2.058 2.070 1.077 1.00 0.00 S ATOM 0 H CYS A 15 3.284 4.552 1.493 1.00 0.00 H new ATOM 0 HA CYS A 15 0.634 4.621 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.117 3.167 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.477 2.771 2.731 1.00 0.00 H new ATOM 198 N LYS A 16 -0.820 5.195 2.885 1.00 0.00 N ATOM 199 CA LYS A 16 -1.703 5.808 3.838 1.00 0.00 C ATOM 200 C LYS A 16 -2.328 4.680 4.640 1.00 0.00 C ATOM 201 O LYS A 16 -2.805 3.698 4.091 1.00 0.00 O ATOM 202 CB LYS A 16 -2.782 6.560 3.046 1.00 0.00 C ATOM 203 CG LYS A 16 -3.625 7.543 3.895 1.00 0.00 C ATOM 204 CD LYS A 16 -2.738 8.625 4.535 1.00 0.00 C ATOM 205 CE LYS A 16 -2.350 8.373 6.005 1.00 0.00 C ATOM 206 NZ LYS A 16 -1.774 9.556 6.645 1.00 0.00 N ATOM 0 H LYS A 16 -1.290 4.665 2.151 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.192 6.503 4.504 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.304 7.114 2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.449 5.833 2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.382 8.013 3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.154 6.994 4.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.825 8.719 3.946 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.257 9.581 4.472 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.233 8.057 6.561 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.633 7.553 6.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.531 9.333 7.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.916 9.844 6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.466 10.332 6.626 1.00 0.00 H new ATOM 220 N PHE A 17 -2.282 4.876 5.963 1.00 0.00 N ATOM 221 CA PHE A 17 -2.898 3.927 6.875 1.00 0.00 C ATOM 222 C PHE A 17 -3.944 4.787 7.599 1.00 0.00 C ATOM 223 O PHE A 17 -3.625 5.908 7.987 1.00 0.00 O ATOM 224 CB PHE A 17 -1.914 3.352 7.931 1.00 0.00 C ATOM 225 CG PHE A 17 -0.762 2.508 7.422 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.664 2.050 6.111 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.262 2.173 8.305 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.427 1.297 5.704 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.344 1.405 7.899 1.00 0.00 C ATOM 230 CZ PHE A 17 1.412 0.944 6.597 1.00 0.00 C ATOM 0 H PHE A 17 -1.830 5.672 6.413 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.284 3.061 6.337 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.497 4.187 8.494 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.489 2.749 8.634 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.446 2.284 5.404 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.213 2.518 9.327 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.504 0.984 4.673 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.132 1.168 8.599 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.231 0.313 6.284 1.00 0.00 H new ATOM 240 N PRO A 18 -5.186 4.262 7.763 1.00 0.00 N ATOM 241 CA PRO A 18 -5.682 3.027 7.156 1.00 0.00 C ATOM 242 C PRO A 18 -6.098 3.256 5.684 1.00 0.00 C ATOM 243 O PRO A 18 -6.730 4.256 5.370 1.00 0.00 O ATOM 244 CB PRO A 18 -6.917 2.692 8.000 1.00 0.00 C ATOM 245 CG PRO A 18 -7.435 4.052 8.481 1.00 0.00 C ATOM 246 CD PRO A 18 -6.185 4.932 8.593 1.00 0.00 C ATOM 0 HA PRO A 18 -4.931 2.237 7.142 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.669 2.167 7.411 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.660 2.046 8.839 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.153 4.473 7.777 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.944 3.964 9.441 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.380 5.944 8.239 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.850 5.015 9.627 1.00 0.00 H new ATOM 254 N PHE A 19 -5.728 2.292 4.814 1.00 0.00 N ATOM 255 CA PHE A 19 -6.154 2.344 3.415 1.00 0.00 C ATOM 256 C PHE A 19 -7.209 1.242 3.254 1.00 0.00 C ATOM 257 O PHE A 19 -7.122 0.179 3.853 1.00 0.00 O ATOM 258 CB PHE A 19 -5.026 2.165 2.375 1.00 0.00 C ATOM 259 CG PHE A 19 -4.337 0.794 2.407 1.00 0.00 C ATOM 260 CD1 PHE A 19 -3.411 0.386 3.388 1.00 0.00 C ATOM 261 CD2 PHE A 19 -4.650 -0.109 1.382 1.00 0.00 C ATOM 262 CE1 PHE A 19 -2.789 -0.854 3.300 1.00 0.00 C ATOM 263 CE2 PHE A 19 -4.023 -1.373 1.304 1.00 0.00 C ATOM 264 CZ PHE A 19 -3.087 -1.724 2.262 1.00 0.00 C ATOM 0 H PHE A 19 -5.148 1.489 5.056 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.537 3.344 3.211 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.439 2.326 1.379 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.275 2.938 2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.183 1.042 4.215 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.383 0.166 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.066 -1.143 4.048 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -4.271 -2.057 0.506 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.587 -2.679 2.201 1.00 0.00 H new ATOM 274 N ARG A 20 -8.224 1.565 2.442 1.00 0.00 N ATOM 275 CA ARG A 20 -9.340 0.657 2.219 1.00 0.00 C ATOM 276 C ARG A 20 -9.125 -0.012 0.851 1.00 0.00 C ATOM 277 O ARG A 20 -8.951 0.664 -0.158 1.00 0.00 O ATOM 278 CB ARG A 20 -10.620 1.513 2.280 1.00 0.00 C ATOM 279 CG ARG A 20 -11.906 0.775 2.671 1.00 0.00 C ATOM 280 CD ARG A 20 -12.418 -0.281 1.647 1.00 0.00 C ATOM 281 NE ARG A 20 -12.164 0.039 0.217 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.563 1.173 -0.390 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.175 2.155 0.257 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.306 1.313 -1.674 1.00 0.00 N ATOM 0 H ARG A 20 -8.289 2.447 1.933 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.421 -0.136 2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.458 2.322 2.992 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.772 1.974 1.304 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.741 0.277 3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.693 1.513 2.828 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.951 -1.239 1.875 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.491 -0.408 1.788 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.654 -0.646 -0.341 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.361 2.069 1.256 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.459 2.997 -0.244 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.818 0.574 -2.180 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.595 2.160 -2.163 1.00 0.00 H new ATOM 298 N PHE A 21 -9.120 -1.358 0.882 1.00 0.00 N ATOM 299 CA PHE A 21 -8.878 -2.173 -0.306 1.00 0.00 C ATOM 300 C PHE A 21 -9.848 -3.359 -0.225 1.00 0.00 C ATOM 301 O PHE A 21 -10.120 -3.865 0.851 1.00 0.00 O ATOM 302 CB PHE A 21 -7.415 -2.641 -0.238 1.00 0.00 C ATOM 303 CG PHE A 21 -7.042 -3.703 -1.237 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.387 -3.595 -2.574 1.00 0.00 C ATOM 305 CD2 PHE A 21 -6.324 -4.814 -0.825 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.975 -4.542 -3.503 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.915 -5.775 -1.739 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.228 -5.635 -3.085 1.00 0.00 C ATOM 0 H PHE A 21 -9.283 -1.901 1.730 1.00 0.00 H new ATOM 0 HA PHE A 21 -9.036 -1.638 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.766 -1.778 -0.387 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -7.216 -3.020 0.764 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.988 -2.759 -2.900 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -6.080 -4.934 0.220 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.234 -4.429 -4.545 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.352 -6.633 -1.403 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.893 -6.371 -3.801 1.00 0.00 H new ATOM 318 N GLN A 22 -10.383 -3.755 -1.389 1.00 0.00 N ATOM 319 CA GLN A 22 -11.338 -4.858 -1.503 1.00 0.00 C ATOM 320 C GLN A 22 -12.617 -4.644 -0.650 1.00 0.00 C ATOM 321 O GLN A 22 -13.351 -5.585 -0.378 1.00 0.00 O ATOM 322 CB GLN A 22 -10.747 -6.235 -1.104 1.00 0.00 C ATOM 323 CG GLN A 22 -9.557 -6.741 -1.946 1.00 0.00 C ATOM 324 CD GLN A 22 -8.590 -7.503 -1.036 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.120 -6.967 -0.048 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.319 -8.761 -1.392 1.00 0.00 N ATOM 0 H GLN A 22 -10.161 -3.314 -2.281 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.589 -4.862 -2.564 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.430 -6.182 -0.062 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.544 -6.977 -1.158 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.911 -7.391 -2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -9.047 -5.902 -2.419 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.743 -9.156 -2.231 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.688 -9.327 -0.825 1.00 0.00 H new ATOM 335 N GLY A 23 -12.839 -3.390 -0.214 1.00 0.00 N ATOM 336 CA GLY A 23 -13.989 -3.130 0.653 1.00 0.00 C ATOM 337 C GLY A 23 -13.685 -3.369 2.152 1.00 0.00 C ATOM 338 O GLY A 23 -14.570 -3.270 2.991 1.00 0.00 O ATOM 0 H GLY A 23 -12.263 -2.578 -0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -14.315 -2.099 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.817 -3.770 0.350 1.00 0.00 H new ATOM 342 N THR A 24 -12.404 -3.663 2.453 1.00 0.00 N ATOM 343 CA THR A 24 -11.930 -3.902 3.813 1.00 0.00 C ATOM 344 C THR A 24 -10.849 -2.859 4.170 1.00 0.00 C ATOM 345 O THR A 24 -10.160 -2.326 3.311 1.00 0.00 O ATOM 346 CB THR A 24 -11.383 -5.344 3.864 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.295 -6.239 3.259 1.00 0.00 O ATOM 348 CG2 THR A 24 -11.045 -5.824 5.283 1.00 0.00 C ATOM 0 H THR A 24 -11.671 -3.740 1.747 1.00 0.00 H new ATOM 0 HA THR A 24 -12.731 -3.798 4.545 1.00 0.00 H new ATOM 0 HB THR A 24 -10.446 -5.331 3.307 1.00 0.00 H new ATOM 0 HG1 THR A 24 -11.934 -7.149 3.297 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.666 -6.845 5.241 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.286 -5.173 5.716 1.00 0.00 H new ATOM 0 HG23 THR A 24 -11.943 -5.795 5.900 1.00 0.00 H new ATOM 356 N SER A 25 -10.758 -2.584 5.483 1.00 0.00 N ATOM 357 CA SER A 25 -9.816 -1.613 6.025 1.00 0.00 C ATOM 358 C SER A 25 -8.485 -2.299 6.376 1.00 0.00 C ATOM 359 O SER A 25 -8.482 -3.300 7.084 1.00 0.00 O ATOM 360 CB SER A 25 -10.453 -1.139 7.335 1.00 0.00 C ATOM 361 OG SER A 25 -10.885 -2.270 8.076 1.00 0.00 O ATOM 0 H SER A 25 -11.339 -3.033 6.191 1.00 0.00 H new ATOM 0 HA SER A 25 -9.619 -0.811 5.314 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.734 -0.561 7.916 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.297 -0.481 7.127 1.00 0.00 H new ATOM 0 HG SER A 25 -10.286 -3.025 7.900 1.00 0.00 H new ATOM 367 N TYR A 26 -7.389 -1.696 5.881 1.00 0.00 N ATOM 368 CA TYR A 26 -6.030 -2.170 6.119 1.00 0.00 C ATOM 369 C TYR A 26 -5.241 -1.067 6.836 1.00 0.00 C ATOM 370 O TYR A 26 -5.259 0.090 6.440 1.00 0.00 O ATOM 371 CB TYR A 26 -5.317 -2.445 4.788 1.00 0.00 C ATOM 372 CG TYR A 26 -5.883 -3.633 4.067 1.00 0.00 C ATOM 373 CD1 TYR A 26 -7.096 -3.551 3.393 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.198 -4.842 4.069 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.637 -4.676 2.791 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.747 -5.958 3.459 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.990 -5.893 2.869 1.00 0.00 C ATOM 378 OH TYR A 26 -7.589 -7.041 2.405 1.00 0.00 O ATOM 0 H TYR A 26 -7.431 -0.859 5.300 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.080 -3.083 6.713 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -5.395 -1.565 4.149 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.256 -2.609 4.975 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.619 -2.607 3.338 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.233 -4.912 4.549 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.572 -4.600 2.256 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -5.196 -6.887 3.446 1.00 0.00 H new ATOM 0 HH TYR A 26 -8.106 -6.837 1.598 1.00 0.00 H new ATOM 388 N ASP A 27 -4.540 -1.509 7.889 1.00 0.00 N ATOM 389 CA ASP A 27 -3.710 -0.658 8.739 1.00 0.00 C ATOM 390 C ASP A 27 -2.223 -1.054 8.659 1.00 0.00 C ATOM 391 O ASP A 27 -1.385 -0.517 9.372 1.00 0.00 O ATOM 392 CB ASP A 27 -4.201 -0.841 10.190 1.00 0.00 C ATOM 393 CG ASP A 27 -4.032 -2.282 10.736 1.00 0.00 C ATOM 394 OD1 ASP A 27 -3.851 -3.215 9.947 1.00 0.00 O ATOM 395 OD2 ASP A 27 -4.080 -2.453 11.951 1.00 0.00 O ATOM 0 H ASP A 27 -4.537 -2.488 8.176 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.795 0.377 8.407 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.657 -0.152 10.836 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.254 -0.564 10.244 1.00 0.00 H new ATOM 400 N SER A 28 -1.944 -2.045 7.791 1.00 0.00 N ATOM 401 CA SER A 28 -0.597 -2.580 7.732 1.00 0.00 C ATOM 402 C SER A 28 -0.412 -3.284 6.373 1.00 0.00 C ATOM 403 O SER A 28 -1.353 -3.451 5.604 1.00 0.00 O ATOM 404 CB SER A 28 -0.450 -3.536 8.949 1.00 0.00 C ATOM 405 OG SER A 28 -1.522 -4.468 8.962 1.00 0.00 O ATOM 0 H SER A 28 -2.614 -2.469 7.149 1.00 0.00 H new ATOM 0 HA SER A 28 0.179 -1.817 7.795 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.502 -4.064 8.895 1.00 0.00 H new ATOM 0 HB3 SER A 28 -0.444 -2.962 9.875 1.00 0.00 H new ATOM 0 HG SER A 28 -2.326 -4.037 9.320 1.00 0.00 H new ATOM 411 N CYS A 29 0.862 -3.667 6.145 1.00 0.00 N ATOM 412 CA CYS A 29 1.319 -4.332 4.927 1.00 0.00 C ATOM 413 C CYS A 29 0.471 -5.543 4.480 1.00 0.00 C ATOM 414 O CYS A 29 0.143 -6.398 5.291 1.00 0.00 O ATOM 415 CB CYS A 29 2.707 -4.898 5.231 1.00 0.00 C ATOM 416 SG CYS A 29 3.844 -3.718 5.989 1.00 0.00 S ATOM 0 H CYS A 29 1.610 -3.515 6.822 1.00 0.00 H new ATOM 0 HA CYS A 29 1.270 -3.586 4.134 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.599 -5.757 5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.148 -5.264 4.304 1.00 0.00 H new ATOM 0 HG CYS A 29 4.202 -4.152 7.161 1.00 0.00 H new ATOM 421 N THR A 30 0.205 -5.613 3.152 1.00 0.00 N ATOM 422 CA THR A 30 -0.437 -6.801 2.593 1.00 0.00 C ATOM 423 C THR A 30 0.449 -7.304 1.447 1.00 0.00 C ATOM 424 O THR A 30 1.323 -6.602 0.956 1.00 0.00 O ATOM 425 CB THR A 30 -1.886 -6.534 2.137 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.432 -7.778 1.723 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.985 -5.525 0.973 1.00 0.00 C ATOM 0 H THR A 30 0.422 -4.880 2.477 1.00 0.00 H new ATOM 0 HA THR A 30 -0.527 -7.568 3.363 1.00 0.00 H new ATOM 0 HB THR A 30 -2.432 -6.094 2.971 1.00 0.00 H new ATOM 0 HG1 THR A 30 -3.381 -7.663 1.509 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.031 -5.383 0.702 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.558 -4.571 1.281 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.436 -5.907 0.112 1.00 0.00 H new ATOM 435 N THR A 31 0.153 -8.554 1.052 1.00 0.00 N ATOM 436 CA THR A 31 0.841 -9.180 -0.075 1.00 0.00 C ATOM 437 C THR A 31 -0.179 -9.658 -1.128 1.00 0.00 C ATOM 438 O THR A 31 0.160 -10.338 -2.089 1.00 0.00 O ATOM 439 CB THR A 31 1.755 -10.316 0.435 1.00 0.00 C ATOM 440 OG1 THR A 31 2.157 -10.075 1.773 1.00 0.00 O ATOM 441 CG2 THR A 31 3.040 -10.412 -0.387 1.00 0.00 C ATOM 0 H THR A 31 -0.553 -9.141 1.496 1.00 0.00 H new ATOM 0 HA THR A 31 1.481 -8.450 -0.570 1.00 0.00 H new ATOM 0 HB THR A 31 1.174 -11.235 0.352 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.734 -10.806 2.078 1.00 0.00 H new ATOM 0 HG21 THR A 31 3.659 -11.221 -0.001 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.791 -10.611 -1.429 1.00 0.00 H new ATOM 0 HG23 THR A 31 3.587 -9.472 -0.318 1.00 0.00 H new ATOM 449 N GLU A 32 -1.452 -9.266 -0.908 1.00 0.00 N ATOM 450 CA GLU A 32 -2.516 -9.652 -1.824 1.00 0.00 C ATOM 451 C GLU A 32 -2.239 -9.117 -3.240 1.00 0.00 C ATOM 452 O GLU A 32 -2.294 -7.921 -3.489 1.00 0.00 O ATOM 453 CB GLU A 32 -3.822 -9.062 -1.279 1.00 0.00 C ATOM 454 CG GLU A 32 -4.320 -9.817 -0.038 1.00 0.00 C ATOM 455 CD GLU A 32 -5.419 -9.008 0.658 1.00 0.00 C ATOM 456 OE1 GLU A 32 -5.147 -7.876 1.056 1.00 0.00 O ATOM 457 OE2 GLU A 32 -6.531 -9.509 0.785 1.00 0.00 O ATOM 0 H GLU A 32 -1.752 -8.695 -0.118 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.580 -10.738 -1.894 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.669 -8.013 -1.028 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.587 -9.096 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.704 -10.795 -0.327 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.492 -9.990 0.650 1.00 0.00 H new ATOM 464 N GLY A 33 -1.953 -10.075 -4.142 1.00 0.00 N ATOM 465 CA GLY A 33 -1.718 -9.737 -5.542 1.00 0.00 C ATOM 466 C GLY A 33 -0.240 -9.786 -5.951 1.00 0.00 C ATOM 467 O GLY A 33 0.061 -9.685 -7.133 1.00 0.00 O ATOM 0 H GLY A 33 -1.882 -11.069 -3.924 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -2.283 -10.424 -6.172 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.106 -8.737 -5.735 1.00 0.00 H new ATOM 471 N ARG A 34 0.664 -9.952 -4.961 1.00 0.00 N ATOM 472 CA ARG A 34 2.091 -10.018 -5.347 1.00 0.00 C ATOM 473 C ARG A 34 2.664 -11.392 -4.989 1.00 0.00 C ATOM 474 O ARG A 34 2.648 -11.832 -3.848 1.00 0.00 O ATOM 475 CB ARG A 34 2.907 -8.951 -4.611 1.00 0.00 C ATOM 476 CG ARG A 34 2.488 -7.531 -5.016 1.00 0.00 C ATOM 477 CD ARG A 34 3.587 -6.489 -4.714 1.00 0.00 C ATOM 478 NE ARG A 34 4.575 -6.507 -5.807 1.00 0.00 N ATOM 479 CZ ARG A 34 4.605 -5.574 -6.789 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.719 -4.584 -6.809 1.00 0.00 N ATOM 481 NH2 ARG A 34 5.525 -5.658 -7.741 1.00 0.00 N ATOM 0 H ARG A 34 0.458 -10.037 -3.966 1.00 0.00 H new ATOM 0 HA ARG A 34 2.154 -9.846 -6.421 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.780 -9.074 -3.535 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.966 -9.092 -4.825 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.255 -7.513 -6.081 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.576 -7.258 -4.486 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.149 -5.496 -4.619 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.071 -6.716 -3.764 1.00 0.00 H new ATOM 0 HE ARG A 34 5.268 -7.256 -5.825 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.008 -4.521 -6.081 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.750 -3.887 -7.553 1.00 0.00 H new ATOM 0 HH21 ARG A 34 6.202 -6.421 -7.730 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.555 -4.960 -8.484 1.00 0.00 H new ATOM 495 N THR A 35 3.214 -12.010 -6.045 1.00 0.00 N ATOM 496 CA THR A 35 3.859 -13.307 -5.956 1.00 0.00 C ATOM 497 C THR A 35 5.367 -13.153 -6.235 1.00 0.00 C ATOM 498 O THR A 35 6.054 -14.117 -6.545 1.00 0.00 O ATOM 499 CB THR A 35 3.186 -14.193 -7.014 1.00 0.00 C ATOM 500 OG1 THR A 35 3.035 -13.392 -8.179 1.00 0.00 O ATOM 501 CG2 THR A 35 1.811 -14.681 -6.530 1.00 0.00 C ATOM 0 H THR A 35 3.218 -11.613 -6.985 1.00 0.00 H new ATOM 0 HA THR A 35 3.757 -13.750 -4.965 1.00 0.00 H new ATOM 0 HB THR A 35 3.791 -15.078 -7.212 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.609 -13.920 -8.886 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.356 -15.306 -7.298 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.932 -15.261 -5.615 1.00 0.00 H new ATOM 0 HG23 THR A 35 1.169 -13.823 -6.334 1.00 0.00 H new ATOM 509 N ASP A 36 5.840 -11.894 -6.089 1.00 0.00 N ATOM 510 CA ASP A 36 7.243 -11.566 -6.340 1.00 0.00 C ATOM 511 C ASP A 36 8.037 -11.406 -5.027 1.00 0.00 C ATOM 512 O ASP A 36 9.240 -11.173 -5.042 1.00 0.00 O ATOM 513 CB ASP A 36 7.325 -10.292 -7.204 1.00 0.00 C ATOM 514 CG ASP A 36 6.736 -9.024 -6.560 1.00 0.00 C ATOM 515 OD1 ASP A 36 6.298 -9.055 -5.413 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.718 -7.989 -7.218 1.00 0.00 O ATOM 0 H ASP A 36 5.267 -11.101 -5.800 1.00 0.00 H new ATOM 0 HA ASP A 36 7.702 -12.393 -6.882 1.00 0.00 H new ATOM 0 HB2 ASP A 36 8.371 -10.104 -7.448 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.807 -10.477 -8.145 1.00 0.00 H new ATOM 521 N GLY A 37 7.314 -11.585 -3.898 1.00 0.00 N ATOM 522 CA GLY A 37 7.955 -11.556 -2.589 1.00 0.00 C ATOM 523 C GLY A 37 7.730 -10.263 -1.808 1.00 0.00 C ATOM 524 O GLY A 37 7.941 -10.239 -0.604 1.00 0.00 O ATOM 0 H GLY A 37 6.307 -11.747 -3.878 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.585 -12.393 -1.997 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.027 -11.707 -2.719 1.00 0.00 H new ATOM 528 N TYR A 38 7.338 -9.193 -2.525 1.00 0.00 N ATOM 529 CA TYR A 38 7.229 -7.896 -1.852 1.00 0.00 C ATOM 530 C TYR A 38 5.803 -7.641 -1.359 1.00 0.00 C ATOM 531 O TYR A 38 4.818 -8.030 -1.975 1.00 0.00 O ATOM 532 CB TYR A 38 7.750 -6.793 -2.787 1.00 0.00 C ATOM 533 CG TYR A 38 9.060 -7.238 -3.378 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.161 -7.487 -2.574 1.00 0.00 C ATOM 535 CD2 TYR A 38 9.188 -7.483 -4.733 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.323 -8.006 -3.099 1.00 0.00 C ATOM 537 CE2 TYR A 38 10.346 -8.007 -5.261 1.00 0.00 C ATOM 538 CZ TYR A 38 11.429 -8.284 -4.447 1.00 0.00 C ATOM 539 OH TYR A 38 12.588 -8.832 -4.953 1.00 0.00 O ATOM 0 H TYR A 38 7.104 -9.199 -3.518 1.00 0.00 H new ATOM 0 HA TYR A 38 7.851 -7.895 -0.957 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.027 -6.596 -3.578 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.881 -5.862 -2.236 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.106 -7.270 -1.517 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.362 -7.258 -5.391 1.00 0.00 H new ATOM 0 HE1 TYR A 38 12.163 -8.198 -2.448 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.409 -8.204 -6.321 1.00 0.00 H new ATOM 0 HH TYR A 38 12.492 -8.965 -5.919 1.00 0.00 H new ATOM 549 N ARG A 39 5.773 -6.963 -0.203 1.00 0.00 N ATOM 550 CA ARG A 39 4.486 -6.608 0.427 1.00 0.00 C ATOM 551 C ARG A 39 4.241 -5.129 0.082 1.00 0.00 C ATOM 552 O ARG A 39 5.164 -4.323 0.125 1.00 0.00 O ATOM 553 CB ARG A 39 4.655 -6.831 1.940 1.00 0.00 C ATOM 554 CG ARG A 39 5.104 -8.260 2.296 1.00 0.00 C ATOM 555 CD ARG A 39 5.112 -8.566 3.818 1.00 0.00 C ATOM 556 NE ARG A 39 5.084 -7.380 4.682 1.00 0.00 N ATOM 557 CZ ARG A 39 6.157 -6.576 4.862 1.00 0.00 C ATOM 558 NH1 ARG A 39 7.296 -6.786 4.227 1.00 0.00 N ATOM 559 NH2 ARG A 39 6.099 -5.536 5.685 1.00 0.00 N ATOM 0 H ARG A 39 6.601 -6.654 0.307 1.00 0.00 H new ATOM 0 HA ARG A 39 3.638 -7.202 0.085 1.00 0.00 H new ATOM 0 HB2 ARG A 39 5.386 -6.121 2.326 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.710 -6.619 2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 39 4.444 -8.970 1.798 1.00 0.00 H new ATOM 0 HG3 ARG A 39 6.106 -8.423 1.899 1.00 0.00 H new ATOM 0 HD2 ARG A 39 4.251 -9.191 4.054 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.003 -9.149 4.053 1.00 0.00 H new ATOM 0 HE ARG A 39 4.217 -7.152 5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.383 -7.571 3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.089 -6.163 4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 39 5.237 -5.334 6.192 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.916 -4.939 5.810 1.00 0.00 H new ATOM 573 N TRP A 40 2.987 -4.812 -0.299 1.00 0.00 N ATOM 574 CA TRP A 40 2.632 -3.457 -0.705 1.00 0.00 C ATOM 575 C TRP A 40 1.549 -2.913 0.238 1.00 0.00 C ATOM 576 O TRP A 40 0.906 -3.650 0.981 1.00 0.00 O ATOM 577 CB TRP A 40 2.141 -3.464 -2.168 1.00 0.00 C ATOM 578 CG TRP A 40 0.831 -4.219 -2.321 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.698 -5.597 -2.512 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.513 -3.681 -2.320 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.611 -5.910 -2.638 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.386 -4.771 -2.525 1.00 0.00 C ATOM 583 CE3 TRP A 40 -1.029 -2.422 -2.163 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.735 -4.578 -2.564 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.415 -2.214 -2.196 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.267 -3.301 -2.401 1.00 0.00 C ATOM 0 H TRP A 40 2.215 -5.478 -0.331 1.00 0.00 H new ATOM 0 HA TRP A 40 3.506 -2.808 -0.643 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.011 -2.438 -2.513 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.900 -3.920 -2.804 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.515 -6.303 -2.553 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.974 -6.850 -2.794 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.364 -1.584 -2.013 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.394 -5.419 -2.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.820 -1.222 -2.064 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.336 -3.152 -2.433 1.00 0.00 H new ATOM 597 N CYS A 41 1.381 -1.582 0.156 1.00 0.00 N ATOM 598 CA CYS A 41 0.341 -0.908 0.909 1.00 0.00 C ATOM 599 C CYS A 41 -0.243 0.202 0.001 1.00 0.00 C ATOM 600 O CYS A 41 0.412 0.657 -0.931 1.00 0.00 O ATOM 601 CB CYS A 41 0.927 -0.527 2.268 1.00 0.00 C ATOM 602 SG CYS A 41 2.472 0.414 2.170 1.00 0.00 S ATOM 0 H CYS A 41 1.953 -0.967 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 41 -0.529 -1.511 1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.191 0.060 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.104 -1.436 2.843 1.00 0.00 H new ATOM 607 N GLY A 42 -1.521 0.558 0.254 1.00 0.00 N ATOM 608 CA GLY A 42 -2.213 1.520 -0.602 1.00 0.00 C ATOM 609 C GLY A 42 -1.927 2.979 -0.210 1.00 0.00 C ATOM 610 O GLY A 42 -1.450 3.265 0.882 1.00 0.00 O ATOM 0 H GLY A 42 -2.077 0.197 1.029 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.912 1.361 -1.637 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.287 1.339 -0.551 1.00 0.00 H new ATOM 614 N THR A 43 -2.302 3.882 -1.144 1.00 0.00 N ATOM 615 CA THR A 43 -2.252 5.321 -0.877 1.00 0.00 C ATOM 616 C THR A 43 -3.704 5.815 -0.894 1.00 0.00 C ATOM 617 O THR A 43 -4.567 5.285 -1.586 1.00 0.00 O ATOM 618 CB THR A 43 -1.346 6.100 -1.859 1.00 0.00 C ATOM 619 OG1 THR A 43 -1.498 5.668 -3.193 1.00 0.00 O ATOM 620 CG2 THR A 43 0.133 6.107 -1.434 1.00 0.00 C ATOM 0 H THR A 43 -2.637 3.635 -2.075 1.00 0.00 H new ATOM 0 HA THR A 43 -1.790 5.505 0.093 1.00 0.00 H new ATOM 0 HB THR A 43 -1.689 7.134 -1.814 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.417 4.692 -3.232 1.00 0.00 H new ATOM 0 HG21 THR A 43 0.718 6.669 -2.162 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.228 6.575 -0.454 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.502 5.083 -1.384 1.00 0.00 H new ATOM 628 N THR A 44 -3.894 6.842 -0.044 1.00 0.00 N ATOM 629 CA THR A 44 -5.190 7.447 0.223 1.00 0.00 C ATOM 630 C THR A 44 -6.024 6.484 1.086 1.00 0.00 C ATOM 631 O THR A 44 -5.633 5.360 1.377 1.00 0.00 O ATOM 632 CB THR A 44 -5.960 7.881 -1.047 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.726 6.819 -1.572 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.081 8.553 -2.116 1.00 0.00 C ATOM 0 H THR A 44 -3.132 7.273 0.479 1.00 0.00 H new ATOM 0 HA THR A 44 -5.008 8.376 0.764 1.00 0.00 H new ATOM 0 HB THR A 44 -6.649 8.662 -0.725 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.153 6.035 -1.701 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.696 8.827 -2.973 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.621 9.449 -1.698 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.302 7.860 -2.435 1.00 0.00 H new ATOM 642 N GLU A 45 -7.204 7.004 1.458 1.00 0.00 N ATOM 643 CA GLU A 45 -8.156 6.218 2.216 1.00 0.00 C ATOM 644 C GLU A 45 -8.788 5.120 1.328 1.00 0.00 C ATOM 645 O GLU A 45 -9.210 4.084 1.822 1.00 0.00 O ATOM 646 CB GLU A 45 -9.215 7.187 2.772 1.00 0.00 C ATOM 647 CG GLU A 45 -10.264 6.484 3.638 1.00 0.00 C ATOM 648 CD GLU A 45 -11.262 7.505 4.201 1.00 0.00 C ATOM 649 OE1 GLU A 45 -11.001 8.057 5.268 1.00 0.00 O ATOM 650 OE2 GLU A 45 -12.286 7.740 3.561 1.00 0.00 O ATOM 0 H GLU A 45 -7.508 7.954 1.244 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.664 5.701 3.040 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.721 7.959 3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.712 7.690 1.943 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.793 5.737 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.775 5.955 4.456 1.00 0.00 H new ATOM 657 N ASP A 46 -8.874 5.417 0.009 1.00 0.00 N ATOM 658 CA ASP A 46 -9.567 4.511 -0.923 1.00 0.00 C ATOM 659 C ASP A 46 -8.603 4.020 -2.019 1.00 0.00 C ATOM 660 O ASP A 46 -8.374 4.668 -3.034 1.00 0.00 O ATOM 661 CB ASP A 46 -10.823 5.208 -1.501 1.00 0.00 C ATOM 662 CG ASP A 46 -11.786 4.184 -2.106 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.401 3.457 -3.015 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.914 4.056 -1.634 1.00 0.00 O ATOM 0 H ASP A 46 -8.482 6.255 -0.420 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.906 3.625 -0.386 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.328 5.767 -0.714 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.526 5.928 -2.263 1.00 0.00 H new ATOM 669 N TYR A 47 -8.044 2.823 -1.745 1.00 0.00 N ATOM 670 CA TYR A 47 -7.088 2.267 -2.710 1.00 0.00 C ATOM 671 C TYR A 47 -7.798 1.807 -3.989 1.00 0.00 C ATOM 672 O TYR A 47 -7.283 1.967 -5.088 1.00 0.00 O ATOM 673 CB TYR A 47 -6.320 1.075 -2.102 1.00 0.00 C ATOM 674 CG TYR A 47 -5.429 0.438 -3.135 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.233 1.031 -3.498 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.802 -0.741 -3.768 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.423 0.441 -4.450 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.980 -1.341 -4.708 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.778 -0.748 -5.053 1.00 0.00 C ATOM 680 OH TYR A 47 -2.928 -1.313 -5.979 1.00 0.00 O ATOM 0 H TYR A 47 -8.225 2.257 -0.916 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.383 3.060 -2.959 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.721 1.414 -1.256 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -7.026 0.338 -1.718 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.931 1.959 -3.036 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.749 -1.198 -3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.495 0.920 -4.727 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.277 -2.270 -5.171 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.317 -2.148 -6.313 1.00 0.00 H new ATOM 690 N ASP A 48 -8.980 1.198 -3.789 1.00 0.00 N ATOM 691 CA ASP A 48 -9.680 0.620 -4.932 1.00 0.00 C ATOM 692 C ASP A 48 -9.926 1.662 -6.044 1.00 0.00 C ATOM 693 O ASP A 48 -9.829 1.378 -7.234 1.00 0.00 O ATOM 694 CB ASP A 48 -11.011 -0.015 -4.484 1.00 0.00 C ATOM 695 CG ASP A 48 -10.786 -1.151 -3.468 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.127 -2.126 -3.811 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.266 -1.058 -2.337 1.00 0.00 O ATOM 0 H ASP A 48 -9.447 1.099 -2.888 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.039 -0.157 -5.349 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.648 0.750 -4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.540 -0.404 -5.354 1.00 0.00 H new ATOM 702 N ARG A 49 -10.258 2.880 -5.587 1.00 0.00 N ATOM 703 CA ARG A 49 -10.524 3.998 -6.482 1.00 0.00 C ATOM 704 C ARG A 49 -9.263 4.402 -7.293 1.00 0.00 C ATOM 705 O ARG A 49 -9.250 4.264 -8.513 1.00 0.00 O ATOM 706 CB ARG A 49 -11.141 5.138 -5.637 1.00 0.00 C ATOM 707 CG ARG A 49 -11.313 6.509 -6.319 1.00 0.00 C ATOM 708 CD ARG A 49 -11.356 7.682 -5.269 1.00 0.00 C ATOM 709 NE ARG A 49 -10.120 8.441 -5.403 1.00 0.00 N ATOM 710 CZ ARG A 49 -9.912 9.709 -4.999 1.00 0.00 C ATOM 711 NH1 ARG A 49 -10.905 10.447 -4.513 1.00 0.00 N ATOM 712 NH2 ARG A 49 -8.682 10.194 -5.095 1.00 0.00 N ATOM 0 H ARG A 49 -10.347 3.108 -4.597 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.244 3.721 -7.253 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.120 4.809 -5.290 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.519 5.277 -4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -10.491 6.674 -7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.232 6.511 -6.905 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -12.220 8.323 -5.447 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.455 7.287 -4.258 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.334 7.965 -5.847 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -11.844 10.055 -4.441 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -10.728 11.405 -4.212 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.931 9.611 -5.465 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -8.486 11.150 -4.799 1.00 0.00 H new ATOM 726 N ASP A 50 -8.246 4.921 -6.578 1.00 0.00 N ATOM 727 CA ASP A 50 -7.042 5.462 -7.230 1.00 0.00 C ATOM 728 C ASP A 50 -6.099 4.401 -7.848 1.00 0.00 C ATOM 729 O ASP A 50 -5.488 4.602 -8.895 1.00 0.00 O ATOM 730 CB ASP A 50 -6.279 6.329 -6.210 1.00 0.00 C ATOM 731 CG ASP A 50 -7.080 7.587 -5.848 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.528 8.305 -6.737 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.284 7.869 -4.678 1.00 0.00 O ATOM 0 H ASP A 50 -8.235 4.976 -5.560 1.00 0.00 H new ATOM 0 HA ASP A 50 -7.387 6.052 -8.079 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.081 5.748 -5.309 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.312 6.616 -6.623 1.00 0.00 H new ATOM 738 N LYS A 51 -5.978 3.278 -7.124 1.00 0.00 N ATOM 739 CA LYS A 51 -5.136 2.152 -7.537 1.00 0.00 C ATOM 740 C LYS A 51 -3.663 2.547 -7.590 1.00 0.00 C ATOM 741 O LYS A 51 -2.977 2.270 -8.569 1.00 0.00 O ATOM 742 CB LYS A 51 -5.513 1.545 -8.894 1.00 0.00 C ATOM 743 CG LYS A 51 -7.048 1.293 -8.984 1.00 0.00 C ATOM 744 CD LYS A 51 -7.566 1.999 -10.234 1.00 0.00 C ATOM 745 CE LYS A 51 -8.988 1.623 -10.655 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.966 2.120 -9.699 1.00 0.00 N ATOM 0 H LYS A 51 -6.461 3.128 -6.238 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.310 1.395 -6.772 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.203 2.216 -9.695 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.977 0.607 -9.038 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.257 0.224 -9.035 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.550 1.674 -8.095 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.527 3.075 -10.066 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -6.890 1.781 -11.061 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.199 2.034 -11.642 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.072 0.539 -10.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.919 2.049 -10.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.920 1.552 -8.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.758 3.114 -9.475 1.00 0.00 H new ATOM 760 N LYS A 52 -3.214 3.236 -6.536 1.00 0.00 N ATOM 761 CA LYS A 52 -1.815 3.631 -6.485 1.00 0.00 C ATOM 762 C LYS A 52 -1.261 3.125 -5.156 1.00 0.00 C ATOM 763 O LYS A 52 -1.920 3.222 -4.122 1.00 0.00 O ATOM 764 CB LYS A 52 -1.657 5.145 -6.609 1.00 0.00 C ATOM 765 CG LYS A 52 -1.849 5.665 -8.044 1.00 0.00 C ATOM 766 CD LYS A 52 -0.745 5.243 -9.039 1.00 0.00 C ATOM 767 CE LYS A 52 -1.055 4.012 -9.908 1.00 0.00 C ATOM 768 NZ LYS A 52 -2.438 3.932 -10.380 1.00 0.00 N ATOM 0 H LYS A 52 -3.780 3.521 -5.737 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.266 3.200 -7.322 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.379 5.633 -5.954 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.665 5.429 -6.257 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.810 5.312 -8.418 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -1.898 6.754 -8.018 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -0.537 6.085 -9.699 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.167 5.045 -8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.390 4.016 -10.772 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.828 3.113 -9.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -2.455 3.532 -11.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.988 3.323 -9.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -2.855 4.884 -10.395 1.00 0.00 H new ATOM 782 N TYR A 53 -0.057 2.530 -5.243 1.00 0.00 N ATOM 783 CA TYR A 53 0.521 1.901 -4.070 1.00 0.00 C ATOM 784 C TYR A 53 1.992 2.269 -3.878 1.00 0.00 C ATOM 785 O TYR A 53 2.653 2.908 -4.692 1.00 0.00 O ATOM 786 CB TYR A 53 0.330 0.367 -4.152 1.00 0.00 C ATOM 787 CG TYR A 53 1.156 -0.298 -5.220 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.664 -0.451 -6.507 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.417 -0.795 -4.923 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.406 -1.117 -7.476 1.00 0.00 C ATOM 791 CE2 TYR A 53 3.165 -1.456 -5.883 1.00 0.00 C ATOM 792 CZ TYR A 53 2.660 -1.628 -7.161 1.00 0.00 C ATOM 793 OH TYR A 53 3.412 -2.321 -8.094 1.00 0.00 O ATOM 0 H TYR A 53 0.509 2.478 -6.090 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.004 2.279 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.582 -0.072 -3.187 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.723 0.152 -4.335 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.306 -0.049 -6.760 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.821 -0.665 -3.930 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.008 -1.237 -8.473 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.144 -1.838 -5.634 1.00 0.00 H new ATOM 0 HH TYR A 53 4.365 -2.198 -7.902 1.00 0.00 H new ATOM 803 N GLY A 54 2.421 1.777 -2.709 1.00 0.00 N ATOM 804 CA GLY A 54 3.778 1.915 -2.209 1.00 0.00 C ATOM 805 C GLY A 54 4.237 0.538 -1.706 1.00 0.00 C ATOM 806 O GLY A 54 3.448 -0.404 -1.699 1.00 0.00 O ATOM 0 H GLY A 54 1.812 1.260 -2.075 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.440 2.274 -2.997 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.815 2.648 -1.403 1.00 0.00 H new ATOM 810 N PHE A 55 5.527 0.445 -1.305 1.00 0.00 N ATOM 811 CA PHE A 55 6.036 -0.841 -0.822 1.00 0.00 C ATOM 812 C PHE A 55 6.084 -0.717 0.701 1.00 0.00 C ATOM 813 O PHE A 55 6.267 0.363 1.243 1.00 0.00 O ATOM 814 CB PHE A 55 7.433 -1.203 -1.376 1.00 0.00 C ATOM 815 CG PHE A 55 7.384 -1.693 -2.806 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.862 -0.902 -3.822 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.862 -2.959 -3.138 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.801 -1.359 -5.130 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.806 -3.421 -4.447 1.00 0.00 C ATOM 820 CZ PHE A 55 7.274 -2.621 -5.447 1.00 0.00 C ATOM 0 H PHE A 55 6.200 1.211 -1.308 1.00 0.00 H new ATOM 0 HA PHE A 55 5.384 -1.645 -1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.080 -0.328 -1.318 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.880 -1.973 -0.747 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.497 0.087 -3.589 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.281 -3.589 -2.368 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.384 -0.730 -5.902 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.178 -4.406 -4.687 1.00 0.00 H new ATOM 0 HZ PHE A 55 7.229 -2.979 -6.465 1.00 0.00 H new