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= 0.903 K(o=0.98,f=2.4) USER MOD Set 1.2: A 26 TYR OH : rot 180:sc= 0.0807 USER MOD Single : A 9 ASN : amide:sc= -0.0357 K(o=-0.036,f=-12!) USER MOD Single : A 13 GLN : amide:sc= -0.361 K(o=-0.36,f=-3.9!) USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= 0.852 (180deg=-2.16!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.161 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0326 USER MOD Single : A 30 THR OG1 : rot 26:sc= 0.923 USER MOD Single : A 31 THR OG1 : rot 83:sc= 1.06 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 55:sc= 0.0429 USER MOD Single : A 44 THR OG1 : rot 158:sc= 1.41 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= -0.163! (180deg=-0.412!) USER MOD Single : A 53 TYR OH : rot 130:sc= 0.898 USER MOD ----------------------------------------------------------------- ATOM 104 N GLY A 8 6.938 2.199 -6.840 1.00 0.00 N ATOM 105 CA GLY A 8 5.536 2.605 -6.848 1.00 0.00 C ATOM 106 C GLY A 8 5.149 3.225 -8.181 1.00 0.00 C ATOM 107 O GLY A 8 6.001 3.540 -9.000 1.00 0.00 O ATOM 0 HA2 GLY A 8 4.903 1.740 -6.649 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.358 3.321 -6.046 1.00 0.00 H new ATOM 111 N ASN A 9 3.819 3.412 -8.320 1.00 0.00 N ATOM 112 CA ASN A 9 3.254 4.087 -9.491 1.00 0.00 C ATOM 113 C ASN A 9 2.453 5.341 -9.067 1.00 0.00 C ATOM 114 O ASN A 9 1.964 6.085 -9.909 1.00 0.00 O ATOM 115 CB ASN A 9 2.401 3.117 -10.350 1.00 0.00 C ATOM 116 CG ASN A 9 1.024 2.772 -9.749 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.663 3.230 -8.679 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.223 2.024 -10.519 1.00 0.00 N ATOM 0 H ASN A 9 3.127 3.105 -7.637 1.00 0.00 H new ATOM 0 HA ASN A 9 4.079 4.421 -10.120 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.253 3.559 -11.335 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.961 2.193 -10.496 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.729 1.818 -10.216 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.565 1.660 -11.408 1.00 0.00 H new ATOM 125 N ALA A 10 2.323 5.545 -7.737 1.00 0.00 N ATOM 126 CA ALA A 10 1.531 6.659 -7.215 1.00 0.00 C ATOM 127 C ALA A 10 2.342 7.948 -7.065 1.00 0.00 C ATOM 128 O ALA A 10 2.346 8.575 -6.013 1.00 0.00 O ATOM 129 CB ALA A 10 0.955 6.279 -5.852 1.00 0.00 C ATOM 0 H ALA A 10 2.753 4.958 -7.022 1.00 0.00 H new ATOM 0 HA ALA A 10 0.738 6.851 -7.938 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.365 7.108 -5.462 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.320 5.400 -5.958 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.769 6.057 -5.162 1.00 0.00 H new ATOM 135 N GLU A 11 3.032 8.309 -8.160 1.00 0.00 N ATOM 136 CA GLU A 11 3.759 9.575 -8.204 1.00 0.00 C ATOM 137 C GLU A 11 4.761 9.761 -7.029 1.00 0.00 C ATOM 138 O GLU A 11 5.079 10.875 -6.634 1.00 0.00 O ATOM 139 CB GLU A 11 2.735 10.733 -8.285 1.00 0.00 C ATOM 140 CG GLU A 11 1.887 10.768 -9.577 1.00 0.00 C ATOM 141 CD GLU A 11 1.046 9.503 -9.835 1.00 0.00 C ATOM 142 OE1 GLU A 11 0.125 9.201 -9.072 1.00 0.00 O ATOM 143 OE2 GLU A 11 1.323 8.789 -10.797 1.00 0.00 O ATOM 0 H GLU A 11 3.098 7.748 -9.010 1.00 0.00 H new ATOM 0 HA GLU A 11 4.386 9.574 -9.096 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.063 10.664 -7.429 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.270 11.678 -8.194 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.219 11.628 -9.533 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.552 10.924 -10.427 1.00 0.00 H new ATOM 150 N GLY A 12 5.250 8.613 -6.504 1.00 0.00 N ATOM 151 CA GLY A 12 6.237 8.649 -5.413 1.00 0.00 C ATOM 152 C GLY A 12 5.610 8.965 -4.034 1.00 0.00 C ATOM 153 O GLY A 12 6.334 9.149 -3.064 1.00 0.00 O ATOM 0 H GLY A 12 4.983 7.678 -6.811 1.00 0.00 H new ATOM 0 HA2 GLY A 12 6.747 7.687 -5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 12 6.994 9.399 -5.641 1.00 0.00 H new ATOM 157 N GLN A 13 4.261 9.026 -3.969 1.00 0.00 N ATOM 158 CA GLN A 13 3.608 9.329 -2.695 1.00 0.00 C ATOM 159 C GLN A 13 3.871 8.198 -1.664 1.00 0.00 C ATOM 160 O GLN A 13 3.853 7.025 -2.015 1.00 0.00 O ATOM 161 CB GLN A 13 2.087 9.493 -2.897 1.00 0.00 C ATOM 162 CG GLN A 13 1.670 10.774 -3.652 1.00 0.00 C ATOM 163 CD GLN A 13 1.757 12.013 -2.745 1.00 0.00 C ATOM 164 OE1 GLN A 13 2.731 12.234 -2.042 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.673 12.798 -2.781 1.00 0.00 N ATOM 0 H GLN A 13 3.631 8.874 -4.757 1.00 0.00 H new ATOM 0 HA GLN A 13 4.024 10.262 -2.315 1.00 0.00 H new ATOM 0 HB2 GLN A 13 1.711 8.628 -3.443 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.602 9.489 -1.921 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.313 10.912 -4.521 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.651 10.664 -4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.110 12.559 -3.390 1.00 0.00 H new ATOM 0 HE22 GLN A 13 0.630 13.635 -2.199 1.00 0.00 H new ATOM 174 N PRO A 14 4.107 8.589 -0.376 1.00 0.00 N ATOM 175 CA PRO A 14 4.371 7.633 0.702 1.00 0.00 C ATOM 176 C PRO A 14 3.131 6.777 1.013 1.00 0.00 C ATOM 177 O PRO A 14 2.003 7.216 0.824 1.00 0.00 O ATOM 178 CB PRO A 14 4.758 8.511 1.901 1.00 0.00 C ATOM 179 CG PRO A 14 4.109 9.871 1.624 1.00 0.00 C ATOM 180 CD PRO A 14 4.081 9.974 0.097 1.00 0.00 C ATOM 0 HA PRO A 14 5.153 6.921 0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 14 4.395 8.084 2.836 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.841 8.601 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.105 9.925 2.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.685 10.684 2.067 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.186 10.492 -0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.938 10.535 -0.277 1.00 0.00 H new ATOM 188 N CYS A 15 3.403 5.540 1.485 1.00 0.00 N ATOM 189 CA CYS A 15 2.315 4.613 1.816 1.00 0.00 C ATOM 190 C CYS A 15 1.258 5.271 2.722 1.00 0.00 C ATOM 191 O CYS A 15 1.567 6.084 3.586 1.00 0.00 O ATOM 192 CB CYS A 15 2.858 3.417 2.595 1.00 0.00 C ATOM 193 SG CYS A 15 3.865 2.286 1.603 1.00 0.00 S ATOM 0 H CYS A 15 4.342 5.174 1.640 1.00 0.00 H new ATOM 0 HA CYS A 15 1.869 4.313 0.868 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.456 3.782 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.021 2.863 3.020 1.00 0.00 H new ATOM 198 N LYS A 16 0.001 4.866 2.449 1.00 0.00 N ATOM 199 CA LYS A 16 -1.144 5.432 3.144 1.00 0.00 C ATOM 200 C LYS A 16 -1.838 4.346 3.976 1.00 0.00 C ATOM 201 O LYS A 16 -2.130 3.274 3.476 1.00 0.00 O ATOM 202 CB LYS A 16 -2.095 5.932 2.044 1.00 0.00 C ATOM 203 CG LYS A 16 -3.279 6.787 2.553 1.00 0.00 C ATOM 204 CD LYS A 16 -2.810 8.069 3.260 1.00 0.00 C ATOM 205 CE LYS A 16 -2.809 8.020 4.792 1.00 0.00 C ATOM 206 NZ LYS A 16 -4.121 7.677 5.337 1.00 0.00 N ATOM 0 H LYS A 16 -0.233 4.155 1.756 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.849 6.234 3.821 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.522 6.520 1.327 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.491 5.071 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.921 7.052 1.713 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.883 6.195 3.241 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.800 8.300 2.921 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.449 8.892 2.941 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.075 7.288 5.129 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.497 8.988 5.184 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.006 7.264 6.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.705 8.535 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.587 6.988 4.713 1.00 0.00 H new ATOM 220 N PHE A 17 -2.083 4.679 5.258 1.00 0.00 N ATOM 221 CA PHE A 17 -2.799 3.800 6.189 1.00 0.00 C ATOM 222 C PHE A 17 -3.783 4.730 6.936 1.00 0.00 C ATOM 223 O PHE A 17 -3.501 5.923 7.042 1.00 0.00 O ATOM 224 CB PHE A 17 -1.814 3.142 7.196 1.00 0.00 C ATOM 225 CG PHE A 17 -0.594 2.512 6.567 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.703 1.522 5.600 1.00 0.00 C ATOM 227 CD2 PHE A 17 0.679 2.904 6.966 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.431 0.932 5.057 1.00 0.00 C ATOM 229 CE2 PHE A 17 1.812 2.316 6.429 1.00 0.00 C ATOM 230 CZ PHE A 17 1.694 1.321 5.473 1.00 0.00 C ATOM 0 H PHE A 17 -1.789 5.564 5.672 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.307 2.987 5.670 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.488 3.898 7.911 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.349 2.379 7.761 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -1.681 1.207 5.266 1.00 0.00 H new ATOM 0 HD2 PHE A 17 0.786 3.681 7.708 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.327 0.164 4.305 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.791 2.634 6.757 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.575 0.854 5.057 1.00 0.00 H new ATOM 240 N PRO A 18 -4.927 4.205 7.456 1.00 0.00 N ATOM 241 CA PRO A 18 -5.546 2.928 7.095 1.00 0.00 C ATOM 242 C PRO A 18 -6.127 3.088 5.685 1.00 0.00 C ATOM 243 O PRO A 18 -6.660 4.128 5.328 1.00 0.00 O ATOM 244 CB PRO A 18 -6.662 2.747 8.127 1.00 0.00 C ATOM 245 CG PRO A 18 -7.046 4.172 8.533 1.00 0.00 C ATOM 246 CD PRO A 18 -5.754 4.983 8.381 1.00 0.00 C ATOM 0 HA PRO A 18 -4.866 2.076 7.094 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.512 2.213 7.702 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.319 2.169 8.985 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.838 4.565 7.895 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.416 4.205 9.558 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.957 5.979 7.987 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.255 5.115 9.341 1.00 0.00 H new ATOM 254 N PHE A 19 -5.899 2.034 4.901 1.00 0.00 N ATOM 255 CA PHE A 19 -6.261 2.016 3.484 1.00 0.00 C ATOM 256 C PHE A 19 -7.201 0.842 3.219 1.00 0.00 C ATOM 257 O PHE A 19 -7.201 -0.146 3.937 1.00 0.00 O ATOM 258 CB PHE A 19 -4.999 2.072 2.592 1.00 0.00 C ATOM 259 CG PHE A 19 -3.944 0.974 2.762 1.00 0.00 C ATOM 260 CD1 PHE A 19 -4.040 -0.011 3.740 1.00 0.00 C ATOM 261 CD2 PHE A 19 -2.810 0.944 1.944 1.00 0.00 C ATOM 262 CE1 PHE A 19 -3.051 -0.954 3.956 1.00 0.00 C ATOM 263 CE2 PHE A 19 -1.805 -0.023 2.166 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.934 -0.965 3.158 1.00 0.00 C ATOM 0 H PHE A 19 -5.461 1.173 5.228 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.819 2.912 3.212 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -5.325 2.062 1.552 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.512 3.032 2.764 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.925 -0.041 4.358 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.703 1.660 1.143 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.157 -1.679 4.750 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.921 -0.022 1.546 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.164 -1.707 3.308 1.00 0.00 H new ATOM 274 N ARG A 20 -8.038 1.025 2.186 1.00 0.00 N ATOM 275 CA ARG A 20 -9.056 0.027 1.871 1.00 0.00 C ATOM 276 C ARG A 20 -8.676 -0.713 0.584 1.00 0.00 C ATOM 277 O ARG A 20 -8.436 -0.083 -0.440 1.00 0.00 O ATOM 278 CB ARG A 20 -10.376 0.803 1.666 1.00 0.00 C ATOM 279 CG ARG A 20 -11.665 0.020 1.288 1.00 0.00 C ATOM 280 CD ARG A 20 -12.755 0.895 0.573 1.00 0.00 C ATOM 281 NE ARG A 20 -12.541 2.350 0.792 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.698 2.900 2.012 1.00 0.00 C ATOM 283 NH1 ARG A 20 -13.435 2.280 2.930 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.083 4.041 2.300 1.00 0.00 N ATOM 0 H ARG A 20 -8.027 1.838 1.570 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.151 -0.712 2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.582 1.349 2.587 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.203 1.545 0.887 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.395 -0.811 0.636 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -12.095 -0.411 2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.743 0.685 -0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -13.742 0.615 0.942 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.271 2.941 0.006 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.880 1.389 2.710 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.554 2.695 3.854 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.497 4.495 1.600 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.197 4.463 3.221 1.00 0.00 H new ATOM 298 N PHE A 21 -8.680 -2.059 0.696 1.00 0.00 N ATOM 299 CA PHE A 21 -8.500 -2.927 -0.468 1.00 0.00 C ATOM 300 C PHE A 21 -9.568 -4.024 -0.278 1.00 0.00 C ATOM 301 O PHE A 21 -9.883 -4.401 0.844 1.00 0.00 O ATOM 302 CB PHE A 21 -7.071 -3.468 -0.536 1.00 0.00 C ATOM 303 CG PHE A 21 -6.798 -4.351 -1.733 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.401 -4.149 -2.972 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.901 -5.399 -1.607 1.00 0.00 C ATOM 306 CE1 PHE A 21 -7.093 -4.956 -4.059 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.587 -6.216 -2.687 1.00 0.00 C ATOM 308 CZ PHE A 21 -6.180 -5.990 -3.920 1.00 0.00 C ATOM 0 H PHE A 21 -8.806 -2.557 1.577 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.630 -2.413 -1.421 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.377 -2.628 -0.553 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.865 -4.033 0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -8.120 -3.352 -3.089 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.436 -5.585 -0.650 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.565 -4.778 -5.014 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.882 -7.025 -2.566 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.932 -6.615 -4.766 1.00 0.00 H new ATOM 318 N GLN A 22 -10.157 -4.466 -1.397 1.00 0.00 N ATOM 319 CA GLN A 22 -11.286 -5.393 -1.400 1.00 0.00 C ATOM 320 C GLN A 22 -12.516 -4.792 -0.660 1.00 0.00 C ATOM 321 O GLN A 22 -13.383 -5.510 -0.180 1.00 0.00 O ATOM 322 CB GLN A 22 -10.996 -6.794 -0.802 1.00 0.00 C ATOM 323 CG GLN A 22 -10.508 -7.822 -1.827 1.00 0.00 C ATOM 324 CD GLN A 22 -9.100 -7.576 -2.337 1.00 0.00 C ATOM 325 OE1 GLN A 22 -8.846 -7.561 -3.532 1.00 0.00 O ATOM 326 NE2 GLN A 22 -8.195 -7.445 -1.371 1.00 0.00 N ATOM 0 H GLN A 22 -9.858 -4.185 -2.331 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.494 -5.537 -2.460 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.246 -6.694 -0.018 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -11.903 -7.170 -0.329 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -10.551 -8.814 -1.378 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.193 -7.826 -2.675 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.485 -7.468 -0.394 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -7.211 -7.322 -1.608 1.00 0.00 H new ATOM 335 N GLY A 23 -12.534 -3.453 -0.548 1.00 0.00 N ATOM 336 CA GLY A 23 -13.599 -2.788 0.195 1.00 0.00 C ATOM 337 C GLY A 23 -13.445 -2.952 1.725 1.00 0.00 C ATOM 338 O GLY A 23 -14.322 -2.557 2.483 1.00 0.00 O ATOM 0 H GLY A 23 -11.837 -2.829 -0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.604 -1.727 -0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -14.562 -3.193 -0.116 1.00 0.00 H new ATOM 342 N THR A 24 -12.303 -3.545 2.133 1.00 0.00 N ATOM 343 CA THR A 24 -12.020 -3.841 3.534 1.00 0.00 C ATOM 344 C THR A 24 -10.822 -2.996 3.973 1.00 0.00 C ATOM 345 O THR A 24 -9.927 -2.717 3.188 1.00 0.00 O ATOM 346 CB THR A 24 -11.711 -5.350 3.628 1.00 0.00 C ATOM 347 OG1 THR A 24 -12.896 -6.021 3.231 1.00 0.00 O ATOM 348 CG2 THR A 24 -11.275 -5.815 5.027 1.00 0.00 C ATOM 0 H THR A 24 -11.560 -3.827 1.494 1.00 0.00 H new ATOM 0 HA THR A 24 -12.861 -3.604 4.186 1.00 0.00 H new ATOM 0 HB THR A 24 -10.861 -5.579 2.985 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.753 -6.990 3.271 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.077 -6.887 5.009 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.370 -5.283 5.321 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.069 -5.605 5.744 1.00 0.00 H new ATOM 356 N SER A 25 -10.857 -2.602 5.259 1.00 0.00 N ATOM 357 CA SER A 25 -9.787 -1.812 5.846 1.00 0.00 C ATOM 358 C SER A 25 -8.586 -2.723 6.174 1.00 0.00 C ATOM 359 O SER A 25 -8.714 -3.805 6.732 1.00 0.00 O ATOM 360 CB SER A 25 -10.343 -1.135 7.107 1.00 0.00 C ATOM 361 OG SER A 25 -11.400 -1.934 7.635 1.00 0.00 O ATOM 0 H SER A 25 -11.618 -2.823 5.901 1.00 0.00 H new ATOM 0 HA SER A 25 -9.435 -1.049 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 25 -9.554 -1.016 7.850 1.00 0.00 H new ATOM 0 HB3 SER A 25 -10.709 -0.136 6.868 1.00 0.00 H new ATOM 0 HG SER A 25 -11.759 -1.509 8.442 1.00 0.00 H new ATOM 367 N TYR A 26 -7.427 -2.202 5.750 1.00 0.00 N ATOM 368 CA TYR A 26 -6.111 -2.788 5.928 1.00 0.00 C ATOM 369 C TYR A 26 -5.316 -1.663 6.642 1.00 0.00 C ATOM 370 O TYR A 26 -5.605 -0.485 6.440 1.00 0.00 O ATOM 371 CB TYR A 26 -5.445 -3.097 4.560 1.00 0.00 C ATOM 372 CG TYR A 26 -5.962 -4.227 3.694 1.00 0.00 C ATOM 373 CD1 TYR A 26 -7.312 -4.506 3.513 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.043 -5.001 2.988 1.00 0.00 C ATOM 375 CE1 TYR A 26 -7.725 -5.528 2.670 1.00 0.00 C ATOM 376 CE2 TYR A 26 -5.453 -6.020 2.140 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.801 -6.301 1.993 1.00 0.00 C ATOM 378 OH TYR A 26 -7.233 -7.330 1.180 1.00 0.00 O ATOM 0 H TYR A 26 -7.391 -1.314 5.249 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.146 -3.728 6.478 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -5.495 -2.186 3.964 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.391 -3.295 4.752 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -8.051 -3.918 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -3.988 -4.803 3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -8.780 -5.721 2.542 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -4.720 -6.595 1.594 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.459 -7.775 0.776 1.00 0.00 H new ATOM 388 N ASP A 27 -4.321 -2.058 7.462 1.00 0.00 N ATOM 389 CA ASP A 27 -3.543 -1.063 8.217 1.00 0.00 C ATOM 390 C ASP A 27 -2.025 -1.284 8.078 1.00 0.00 C ATOM 391 O ASP A 27 -1.243 -0.701 8.819 1.00 0.00 O ATOM 392 CB ASP A 27 -3.940 -1.154 9.705 1.00 0.00 C ATOM 393 CG ASP A 27 -5.426 -0.832 9.934 1.00 0.00 C ATOM 394 OD1 ASP A 27 -6.267 -1.694 9.677 1.00 0.00 O ATOM 395 OD2 ASP A 27 -5.727 0.276 10.373 1.00 0.00 O ATOM 0 H ASP A 27 -4.045 -3.028 7.614 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.767 -0.076 7.811 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.727 -2.157 10.075 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.327 -0.464 10.285 1.00 0.00 H new ATOM 400 N SER A 28 -1.623 -2.156 7.132 1.00 0.00 N ATOM 401 CA SER A 28 -0.198 -2.448 7.026 1.00 0.00 C ATOM 402 C SER A 28 0.122 -2.978 5.619 1.00 0.00 C ATOM 403 O SER A 28 -0.760 -3.366 4.860 1.00 0.00 O ATOM 404 CB SER A 28 0.146 -3.486 8.121 1.00 0.00 C ATOM 405 OG SER A 28 -0.730 -4.597 7.962 1.00 0.00 O ATOM 0 H SER A 28 -2.230 -2.640 6.471 1.00 0.00 H new ATOM 0 HA SER A 28 0.403 -1.551 7.175 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.185 -3.804 8.033 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.030 -3.048 9.112 1.00 0.00 H new ATOM 0 HG SER A 28 -0.531 -5.271 8.645 1.00 0.00 H new ATOM 411 N CYS A 29 1.442 -2.960 5.334 1.00 0.00 N ATOM 412 CA CYS A 29 2.003 -3.398 4.053 1.00 0.00 C ATOM 413 C CYS A 29 1.493 -4.800 3.623 1.00 0.00 C ATOM 414 O CYS A 29 1.705 -5.786 4.327 1.00 0.00 O ATOM 415 CB CYS A 29 3.510 -3.497 4.251 1.00 0.00 C ATOM 416 SG CYS A 29 4.324 -1.927 4.615 1.00 0.00 S ATOM 0 H CYS A 29 2.147 -2.637 5.996 1.00 0.00 H new ATOM 0 HA CYS A 29 1.708 -2.688 3.281 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.711 -4.193 5.065 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.955 -3.922 3.351 1.00 0.00 H new ATOM 0 HG CYS A 29 5.600 -2.125 4.767 1.00 0.00 H new ATOM 421 N THR A 30 0.825 -4.857 2.449 1.00 0.00 N ATOM 422 CA THR A 30 0.209 -6.109 2.013 1.00 0.00 C ATOM 423 C THR A 30 0.928 -6.646 0.760 1.00 0.00 C ATOM 424 O THR A 30 1.389 -5.912 -0.100 1.00 0.00 O ATOM 425 CB THR A 30 -1.306 -5.847 1.816 1.00 0.00 C ATOM 426 OG1 THR A 30 -2.057 -6.996 1.475 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.597 -4.850 0.682 1.00 0.00 C ATOM 0 H THR A 30 0.706 -4.071 1.810 1.00 0.00 H new ATOM 0 HA THR A 30 0.313 -6.896 2.759 1.00 0.00 H new ATOM 0 HB THR A 30 -1.601 -5.465 2.793 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.600 -7.796 1.809 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.674 -4.706 0.591 1.00 0.00 H new ATOM 0 HG22 THR A 30 -1.121 -3.895 0.906 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.203 -5.241 -0.256 1.00 0.00 H new ATOM 435 N THR A 31 0.999 -7.984 0.735 1.00 0.00 N ATOM 436 CA THR A 31 1.591 -8.744 -0.364 1.00 0.00 C ATOM 437 C THR A 31 0.503 -9.246 -1.328 1.00 0.00 C ATOM 438 O THR A 31 0.751 -9.659 -2.454 1.00 0.00 O ATOM 439 CB THR A 31 2.363 -9.927 0.265 1.00 0.00 C ATOM 440 OG1 THR A 31 1.995 -10.098 1.641 1.00 0.00 O ATOM 441 CG2 THR A 31 3.865 -9.659 0.177 1.00 0.00 C ATOM 0 H THR A 31 0.642 -8.572 1.488 1.00 0.00 H new ATOM 0 HA THR A 31 2.264 -8.117 -0.948 1.00 0.00 H new ATOM 0 HB THR A 31 2.112 -10.835 -0.282 1.00 0.00 H new ATOM 0 HG1 THR A 31 1.170 -10.624 1.696 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.410 -10.493 0.620 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.155 -9.551 -0.868 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.103 -8.742 0.716 1.00 0.00 H new ATOM 449 N GLU A 32 -0.712 -9.211 -0.780 1.00 0.00 N ATOM 450 CA GLU A 32 -1.906 -9.725 -1.387 1.00 0.00 C ATOM 451 C GLU A 32 -2.181 -8.923 -2.666 1.00 0.00 C ATOM 452 O GLU A 32 -2.511 -7.745 -2.625 1.00 0.00 O ATOM 453 CB GLU A 32 -2.995 -9.610 -0.302 1.00 0.00 C ATOM 454 CG GLU A 32 -2.754 -10.497 0.960 1.00 0.00 C ATOM 455 CD GLU A 32 -1.365 -10.377 1.647 1.00 0.00 C ATOM 456 OE1 GLU A 32 -1.066 -9.350 2.256 1.00 0.00 O ATOM 457 OE2 GLU A 32 -0.550 -11.287 1.524 1.00 0.00 O ATOM 0 H GLU A 32 -0.881 -8.803 0.139 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.848 -10.765 -1.707 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.068 -8.569 0.011 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.956 -9.879 -0.741 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.519 -10.254 1.697 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.904 -11.539 0.676 1.00 0.00 H new ATOM 464 N GLY A 33 -1.982 -9.626 -3.796 1.00 0.00 N ATOM 465 CA GLY A 33 -2.159 -9.011 -5.108 1.00 0.00 C ATOM 466 C GLY A 33 -0.913 -9.163 -5.991 1.00 0.00 C ATOM 467 O GLY A 33 -1.000 -9.042 -7.206 1.00 0.00 O ATOM 0 H GLY A 33 -1.702 -10.607 -3.820 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.014 -9.465 -5.608 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.387 -7.952 -4.984 1.00 0.00 H new ATOM 471 N ARG A 34 0.241 -9.434 -5.344 1.00 0.00 N ATOM 472 CA ARG A 34 1.475 -9.599 -6.142 1.00 0.00 C ATOM 473 C ARG A 34 1.997 -11.026 -5.942 1.00 0.00 C ATOM 474 O ARG A 34 1.737 -11.670 -4.935 1.00 0.00 O ATOM 475 CB ARG A 34 2.539 -8.600 -5.671 1.00 0.00 C ATOM 476 CG ARG A 34 2.119 -7.139 -5.885 1.00 0.00 C ATOM 477 CD ARG A 34 3.315 -6.187 -5.691 1.00 0.00 C ATOM 478 NE ARG A 34 4.195 -6.248 -6.869 1.00 0.00 N ATOM 479 CZ ARG A 34 4.129 -5.359 -7.888 1.00 0.00 C ATOM 480 NH1 ARG A 34 3.223 -4.386 -7.878 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.977 -5.471 -8.901 1.00 0.00 N ATOM 0 H ARG A 34 0.345 -9.538 -4.335 1.00 0.00 H new ATOM 0 HA ARG A 34 1.260 -9.418 -7.195 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.741 -8.764 -4.613 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.470 -8.788 -6.206 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.712 -7.017 -6.889 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.325 -6.879 -5.185 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.960 -5.167 -5.543 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.871 -6.464 -4.795 1.00 0.00 H new ATOM 0 HE ARG A 34 4.887 -6.995 -6.920 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.570 -4.305 -7.098 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.181 -3.721 -8.650 1.00 0.00 H new ATOM 0 HH21 ARG A 34 5.669 -6.221 -8.907 1.00 0.00 H new ATOM 0 HH22 ARG A 34 4.938 -4.808 -9.675 1.00 0.00 H new ATOM 495 N THR A 35 2.740 -11.473 -6.972 1.00 0.00 N ATOM 496 CA THR A 35 3.329 -12.811 -6.970 1.00 0.00 C ATOM 497 C THR A 35 4.846 -12.746 -7.247 1.00 0.00 C ATOM 498 O THR A 35 5.467 -13.740 -7.597 1.00 0.00 O ATOM 499 CB THR A 35 2.582 -13.659 -8.015 1.00 0.00 C ATOM 500 OG1 THR A 35 2.260 -12.867 -9.143 1.00 0.00 O ATOM 501 CG2 THR A 35 1.316 -14.311 -7.433 1.00 0.00 C ATOM 0 H THR A 35 2.942 -10.925 -7.808 1.00 0.00 H new ATOM 0 HA THR A 35 3.221 -13.275 -5.989 1.00 0.00 H new ATOM 0 HB THR A 35 3.247 -14.467 -8.321 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.787 -13.415 -9.803 1.00 0.00 H new ATOM 0 HG21 THR A 35 0.822 -14.899 -8.206 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.591 -14.961 -6.602 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.638 -13.535 -7.078 1.00 0.00 H new ATOM 509 N ASP A 36 5.403 -11.532 -7.060 1.00 0.00 N ATOM 510 CA ASP A 36 6.818 -11.273 -7.321 1.00 0.00 C ATOM 511 C ASP A 36 7.653 -11.147 -6.026 1.00 0.00 C ATOM 512 O ASP A 36 8.874 -11.053 -6.079 1.00 0.00 O ATOM 513 CB ASP A 36 6.936 -10.009 -8.192 1.00 0.00 C ATOM 514 CG ASP A 36 6.322 -8.740 -7.575 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.891 -8.753 -6.422 1.00 0.00 O ATOM 516 OD2 ASP A 36 6.269 -7.726 -8.265 1.00 0.00 O ATOM 0 H ASP A 36 4.885 -10.718 -6.728 1.00 0.00 H new ATOM 0 HA ASP A 36 7.233 -12.129 -7.853 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.990 -9.823 -8.396 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.454 -10.199 -9.151 1.00 0.00 H new ATOM 521 N GLY A 37 6.951 -11.204 -4.871 1.00 0.00 N ATOM 522 CA GLY A 37 7.637 -11.209 -3.583 1.00 0.00 C ATOM 523 C GLY A 37 7.740 -9.846 -2.895 1.00 0.00 C ATOM 524 O GLY A 37 8.297 -9.763 -1.809 1.00 0.00 O ATOM 0 H GLY A 37 5.933 -11.246 -4.816 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.118 -11.897 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.643 -11.603 -3.727 1.00 0.00 H new ATOM 528 N TYR A 38 7.219 -8.784 -3.543 1.00 0.00 N ATOM 529 CA TYR A 38 7.374 -7.452 -2.943 1.00 0.00 C ATOM 530 C TYR A 38 6.075 -7.021 -2.258 1.00 0.00 C ATOM 531 O TYR A 38 4.975 -7.298 -2.721 1.00 0.00 O ATOM 532 CB TYR A 38 7.870 -6.458 -4.010 1.00 0.00 C ATOM 533 CG TYR A 38 8.972 -7.104 -4.810 1.00 0.00 C ATOM 534 CD1 TYR A 38 10.077 -7.673 -4.191 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.876 -7.226 -6.184 1.00 0.00 C ATOM 536 CE1 TYR A 38 11.002 -8.398 -4.908 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.800 -7.948 -6.903 1.00 0.00 C ATOM 538 CZ TYR A 38 10.862 -8.561 -6.271 1.00 0.00 C ATOM 539 OH TYR A 38 11.746 -9.344 -6.979 1.00 0.00 O ATOM 0 H TYR A 38 6.716 -8.818 -4.430 1.00 0.00 H new ATOM 0 HA TYR A 38 8.132 -7.476 -2.160 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.049 -6.169 -4.666 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.234 -5.547 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.213 -7.544 -3.127 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.060 -6.745 -6.703 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.844 -8.843 -4.399 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.693 -8.036 -7.974 1.00 0.00 H new ATOM 0 HH TYR A 38 11.495 -9.346 -7.926 1.00 0.00 H new ATOM 549 N ARG A 39 6.278 -6.338 -1.115 1.00 0.00 N ATOM 550 CA ARG A 39 5.085 -5.842 -0.396 1.00 0.00 C ATOM 551 C ARG A 39 4.707 -4.504 -1.049 1.00 0.00 C ATOM 552 O ARG A 39 5.584 -3.686 -1.307 1.00 0.00 O ATOM 553 CB ARG A 39 5.436 -5.591 1.083 1.00 0.00 C ATOM 554 CG ARG A 39 6.013 -6.787 1.861 1.00 0.00 C ATOM 555 CD ARG A 39 5.730 -6.699 3.385 1.00 0.00 C ATOM 556 NE ARG A 39 4.323 -6.954 3.677 1.00 0.00 N ATOM 557 CZ ARG A 39 3.767 -8.169 3.483 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.506 -9.238 3.203 1.00 0.00 N ATOM 559 NH2 ARG A 39 2.450 -8.279 3.553 1.00 0.00 N ATOM 0 H ARG A 39 7.182 -6.127 -0.693 1.00 0.00 H new ATOM 0 HA ARG A 39 4.270 -6.564 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.156 -4.774 1.130 1.00 0.00 H new ATOM 0 HB3 ARG A 39 4.535 -5.252 1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.587 -7.711 1.469 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.089 -6.837 1.697 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.351 -7.422 3.915 1.00 0.00 H new ATOM 0 HD3 ARG A 39 6.007 -5.711 3.752 1.00 0.00 H new ATOM 0 HE ARG A 39 3.745 -6.195 4.037 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.520 -9.152 3.130 1.00 0.00 H new ATOM 0 HH12 ARG A 39 4.059 -10.144 3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.879 -7.457 3.750 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.006 -9.186 3.410 1.00 0.00 H new ATOM 573 N TRP A 40 3.393 -4.308 -1.300 1.00 0.00 N ATOM 574 CA TRP A 40 2.933 -3.050 -1.869 1.00 0.00 C ATOM 575 C TRP A 40 1.988 -2.388 -0.857 1.00 0.00 C ATOM 576 O TRP A 40 1.459 -3.026 0.050 1.00 0.00 O ATOM 577 CB TRP A 40 2.229 -3.256 -3.226 1.00 0.00 C ATOM 578 CG TRP A 40 0.926 -4.024 -3.073 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.791 -5.416 -2.998 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.411 -3.483 -2.962 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.515 -5.736 -2.858 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.279 -4.586 -2.828 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.929 -2.213 -2.942 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.618 -4.394 -2.683 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.307 -2.009 -2.790 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.153 -3.110 -2.658 1.00 0.00 C ATOM 0 H TRP A 40 2.660 -4.993 -1.119 1.00 0.00 H new ATOM 0 HA TRP A 40 3.791 -2.407 -2.063 1.00 0.00 H new ATOM 0 HB2 TRP A 40 2.029 -2.287 -3.683 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.892 -3.796 -3.902 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.605 -6.125 -3.045 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.881 -6.685 -2.785 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.270 -1.364 -3.044 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.273 -5.247 -2.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.711 -1.007 -2.775 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.217 -2.967 -2.537 1.00 0.00 H new ATOM 597 N CYS A 41 1.788 -1.078 -1.079 1.00 0.00 N ATOM 598 CA CYS A 41 0.841 -0.332 -0.286 1.00 0.00 C ATOM 599 C CYS A 41 0.002 0.585 -1.184 1.00 0.00 C ATOM 600 O CYS A 41 0.511 1.230 -2.089 1.00 0.00 O ATOM 601 CB CYS A 41 1.576 0.506 0.759 1.00 0.00 C ATOM 602 SG CYS A 41 2.665 1.764 0.040 1.00 0.00 S ATOM 0 H CYS A 41 2.270 -0.534 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 41 0.180 -1.037 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.844 0.995 1.402 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.167 -0.155 1.394 1.00 0.00 H new ATOM 607 N GLY A 42 -1.301 0.651 -0.854 1.00 0.00 N ATOM 608 CA GLY A 42 -2.164 1.633 -1.491 1.00 0.00 C ATOM 609 C GLY A 42 -1.692 3.022 -1.014 1.00 0.00 C ATOM 610 O GLY A 42 -1.137 3.151 0.074 1.00 0.00 O ATOM 0 H GLY A 42 -1.759 0.050 -0.169 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.101 1.556 -2.576 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.206 1.465 -1.219 1.00 0.00 H new ATOM 614 N THR A 43 -1.930 4.034 -1.862 1.00 0.00 N ATOM 615 CA THR A 43 -1.475 5.385 -1.512 1.00 0.00 C ATOM 616 C THR A 43 -2.653 6.347 -1.340 1.00 0.00 C ATOM 617 O THR A 43 -2.521 7.554 -1.494 1.00 0.00 O ATOM 618 CB THR A 43 -0.470 5.873 -2.579 1.00 0.00 C ATOM 619 OG1 THR A 43 -0.425 4.976 -3.672 1.00 0.00 O ATOM 620 CG2 THR A 43 0.947 5.957 -2.005 1.00 0.00 C ATOM 0 H THR A 43 -2.413 3.950 -2.756 1.00 0.00 H new ATOM 0 HA THR A 43 -0.968 5.357 -0.547 1.00 0.00 H new ATOM 0 HB THR A 43 -0.808 6.858 -2.901 1.00 0.00 H new ATOM 0 HG1 THR A 43 -1.328 4.852 -4.031 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.633 6.303 -2.778 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.960 6.656 -1.169 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.258 4.971 -1.659 1.00 0.00 H new ATOM 628 N THR A 44 -3.806 5.745 -1.007 1.00 0.00 N ATOM 629 CA THR A 44 -5.008 6.525 -0.784 1.00 0.00 C ATOM 630 C THR A 44 -5.812 5.779 0.281 1.00 0.00 C ATOM 631 O THR A 44 -5.529 4.632 0.610 1.00 0.00 O ATOM 632 CB THR A 44 -5.833 6.650 -2.082 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.433 5.390 -2.343 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.989 7.107 -3.286 1.00 0.00 C ATOM 0 H THR A 44 -3.919 4.738 -0.891 1.00 0.00 H new ATOM 0 HA THR A 44 -4.760 7.537 -0.464 1.00 0.00 H new ATOM 0 HB THR A 44 -6.590 7.421 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.210 5.513 -2.927 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.623 7.177 -4.170 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.553 8.083 -3.075 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.193 6.385 -3.467 1.00 0.00 H new ATOM 642 N GLU A 45 -6.849 6.491 0.756 1.00 0.00 N ATOM 643 CA GLU A 45 -7.779 5.900 1.706 1.00 0.00 C ATOM 644 C GLU A 45 -8.719 4.885 1.001 1.00 0.00 C ATOM 645 O GLU A 45 -9.524 4.212 1.641 1.00 0.00 O ATOM 646 CB GLU A 45 -8.590 7.007 2.417 1.00 0.00 C ATOM 647 CG GLU A 45 -7.801 8.277 2.830 1.00 0.00 C ATOM 648 CD GLU A 45 -6.598 8.062 3.770 1.00 0.00 C ATOM 649 OE1 GLU A 45 -6.150 6.938 3.967 1.00 0.00 O ATOM 650 OE2 GLU A 45 -6.083 9.039 4.314 1.00 0.00 O ATOM 0 H GLU A 45 -7.054 7.456 0.498 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.208 5.355 2.458 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.406 7.309 1.760 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.043 6.579 3.311 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -7.443 8.766 1.924 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.493 8.967 3.313 1.00 0.00 H new ATOM 657 N ASP A 46 -8.619 4.839 -0.349 1.00 0.00 N ATOM 658 CA ASP A 46 -9.435 3.925 -1.142 1.00 0.00 C ATOM 659 C ASP A 46 -8.592 3.377 -2.308 1.00 0.00 C ATOM 660 O ASP A 46 -8.469 4.004 -3.356 1.00 0.00 O ATOM 661 CB ASP A 46 -10.705 4.650 -1.614 1.00 0.00 C ATOM 662 CG ASP A 46 -11.758 3.644 -2.084 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.413 2.710 -2.801 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.909 3.790 -1.686 1.00 0.00 O ATOM 0 H ASP A 46 -7.985 5.422 -0.895 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.757 3.073 -0.544 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.109 5.254 -0.801 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.459 5.333 -2.427 1.00 0.00 H new ATOM 669 N TYR A 47 -7.990 2.192 -2.079 1.00 0.00 N ATOM 670 CA TYR A 47 -7.143 1.670 -3.158 1.00 0.00 C ATOM 671 C TYR A 47 -8.002 1.166 -4.318 1.00 0.00 C ATOM 672 O TYR A 47 -7.654 1.316 -5.485 1.00 0.00 O ATOM 673 CB TYR A 47 -6.244 0.522 -2.665 1.00 0.00 C ATOM 674 CG TYR A 47 -5.433 -0.030 -3.805 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.416 0.718 -4.375 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.703 -1.289 -4.321 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.663 0.202 -5.413 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.933 -1.820 -5.343 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.902 -1.072 -5.894 1.00 0.00 C ATOM 680 OH TYR A 47 -3.108 -1.565 -6.909 1.00 0.00 O ATOM 0 H TYR A 47 -8.064 1.625 -1.235 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.510 2.491 -3.496 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.581 0.882 -1.878 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.856 -0.267 -2.229 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.210 1.712 -4.006 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.525 -1.863 -3.920 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.879 0.801 -5.853 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.135 -2.815 -5.711 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.397 -2.473 -7.139 1.00 0.00 H new ATOM 690 N ASP A 48 -9.124 0.542 -3.922 1.00 0.00 N ATOM 691 CA ASP A 48 -9.988 -0.076 -4.913 1.00 0.00 C ATOM 692 C ASP A 48 -10.434 0.916 -6.002 1.00 0.00 C ATOM 693 O ASP A 48 -10.549 0.573 -7.171 1.00 0.00 O ATOM 694 CB ASP A 48 -11.239 -0.671 -4.235 1.00 0.00 C ATOM 695 CG ASP A 48 -10.857 -1.766 -3.234 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.483 -2.852 -3.667 1.00 0.00 O ATOM 697 OD2 ASP A 48 -10.932 -1.531 -2.030 1.00 0.00 O ATOM 0 H ASP A 48 -9.437 0.459 -2.955 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.405 -0.864 -5.390 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.789 0.119 -3.723 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.905 -1.083 -4.993 1.00 0.00 H new ATOM 702 N ARG A 49 -10.705 2.149 -5.537 1.00 0.00 N ATOM 703 CA ARG A 49 -11.182 3.218 -6.405 1.00 0.00 C ATOM 704 C ARG A 49 -10.039 3.858 -7.226 1.00 0.00 C ATOM 705 O ARG A 49 -10.150 4.009 -8.438 1.00 0.00 O ATOM 706 CB ARG A 49 -11.907 4.256 -5.511 1.00 0.00 C ATOM 707 CG ARG A 49 -12.497 5.511 -6.184 1.00 0.00 C ATOM 708 CD ARG A 49 -12.648 6.692 -5.149 1.00 0.00 C ATOM 709 NE ARG A 49 -11.332 7.257 -4.850 1.00 0.00 N ATOM 710 CZ ARG A 49 -11.131 8.173 -3.880 1.00 0.00 C ATOM 711 NH1 ARG A 49 -12.147 8.609 -3.140 1.00 0.00 N ATOM 712 NH2 ARG A 49 -9.906 8.633 -3.678 1.00 0.00 N ATOM 0 H ARG A 49 -10.598 2.421 -4.560 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.873 2.814 -7.145 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.718 3.742 -4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.203 4.587 -4.748 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.853 5.824 -7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -13.470 5.274 -6.614 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -13.302 7.464 -5.556 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -13.115 6.329 -4.234 1.00 0.00 H new ATOM 0 HE ARG A 49 -10.531 6.945 -5.399 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -13.088 8.251 -3.304 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -11.985 9.302 -2.409 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.133 8.295 -4.251 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.735 9.326 -2.949 1.00 0.00 H new ATOM 726 N ASP A 50 -8.971 4.257 -6.505 1.00 0.00 N ATOM 727 CA ASP A 50 -7.869 5.004 -7.130 1.00 0.00 C ATOM 728 C ASP A 50 -6.886 4.170 -7.991 1.00 0.00 C ATOM 729 O ASP A 50 -6.451 4.615 -9.045 1.00 0.00 O ATOM 730 CB ASP A 50 -7.091 5.751 -6.035 1.00 0.00 C ATOM 731 CG ASP A 50 -8.004 6.741 -5.290 1.00 0.00 C ATOM 732 OD1 ASP A 50 -8.691 7.536 -5.922 1.00 0.00 O ATOM 733 OD2 ASP A 50 -8.044 6.737 -4.066 1.00 0.00 O ATOM 0 H ASP A 50 -8.852 4.077 -5.508 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.344 5.684 -7.837 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.672 5.035 -5.328 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.253 6.287 -6.480 1.00 0.00 H new ATOM 738 N LYS A 51 -6.516 2.975 -7.486 1.00 0.00 N ATOM 739 CA LYS A 51 -5.580 2.065 -8.158 1.00 0.00 C ATOM 740 C LYS A 51 -4.149 2.612 -8.283 1.00 0.00 C ATOM 741 O LYS A 51 -3.433 2.279 -9.222 1.00 0.00 O ATOM 742 CB LYS A 51 -6.038 1.591 -9.557 1.00 0.00 C ATOM 743 CG LYS A 51 -7.384 0.837 -9.551 1.00 0.00 C ATOM 744 CD LYS A 51 -8.583 1.724 -9.211 1.00 0.00 C ATOM 745 CE LYS A 51 -9.922 1.238 -9.774 1.00 0.00 C ATOM 746 NZ LYS A 51 -10.097 1.656 -11.160 1.00 0.00 N ATOM 0 H LYS A 51 -6.863 2.617 -6.596 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.577 1.209 -7.483 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.120 2.457 -10.214 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.271 0.942 -9.979 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.543 0.387 -10.531 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.330 0.021 -8.830 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.666 1.798 -8.127 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.391 2.729 -9.585 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.973 0.151 -9.711 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.738 1.631 -9.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.013 1.312 -11.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.072 2.694 -11.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.331 1.260 -11.741 1.00 0.00 H new ATOM 760 N LYS A 52 -3.746 3.425 -7.290 1.00 0.00 N ATOM 761 CA LYS A 52 -2.367 3.905 -7.296 1.00 0.00 C ATOM 762 C LYS A 52 -1.707 3.415 -5.998 1.00 0.00 C ATOM 763 O LYS A 52 -2.280 3.533 -4.915 1.00 0.00 O ATOM 764 CB LYS A 52 -2.303 5.442 -7.426 1.00 0.00 C ATOM 765 CG LYS A 52 -2.974 6.061 -8.682 1.00 0.00 C ATOM 766 CD LYS A 52 -2.454 5.597 -10.059 1.00 0.00 C ATOM 767 CE LYS A 52 -0.925 5.666 -10.195 1.00 0.00 C ATOM 768 NZ LYS A 52 -0.384 7.018 -10.345 1.00 0.00 N ATOM 0 H LYS A 52 -4.326 3.746 -6.515 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.832 3.512 -8.160 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.767 5.879 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.255 5.742 -7.417 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -4.042 5.848 -8.635 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.862 7.144 -8.626 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.780 4.572 -10.234 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -2.908 6.213 -10.836 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -0.475 5.205 -9.316 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -0.623 5.071 -11.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.635 6.964 -10.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.868 7.501 -11.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -0.533 7.551 -9.465 1.00 0.00 H new ATOM 782 N TYR A 53 -0.505 2.825 -6.182 1.00 0.00 N ATOM 783 CA TYR A 53 0.233 2.214 -5.091 1.00 0.00 C ATOM 784 C TYR A 53 1.715 2.626 -5.109 1.00 0.00 C ATOM 785 O TYR A 53 2.233 3.281 -6.009 1.00 0.00 O ATOM 786 CB TYR A 53 0.066 0.676 -5.143 1.00 0.00 C ATOM 787 CG TYR A 53 0.830 -0.007 -6.249 1.00 0.00 C ATOM 788 CD1 TYR A 53 0.327 -0.071 -7.539 1.00 0.00 C ATOM 789 CD2 TYR A 53 2.046 -0.618 -5.982 1.00 0.00 C ATOM 790 CE1 TYR A 53 1.006 -0.763 -8.536 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.731 -1.309 -6.966 1.00 0.00 C ATOM 792 CZ TYR A 53 2.210 -1.396 -8.246 1.00 0.00 C ATOM 793 OH TYR A 53 2.897 -2.132 -9.198 1.00 0.00 O ATOM 0 H TYR A 53 -0.037 2.767 -7.086 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.178 2.575 -4.148 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.385 0.258 -4.188 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.993 0.443 -5.255 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -0.604 0.423 -7.773 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.466 -0.553 -4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.599 -0.809 -9.535 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.674 -1.782 -6.735 1.00 0.00 H new ATOM 0 HH TYR A 53 3.834 -1.846 -9.219 1.00 0.00 H new ATOM 803 N GLY A 54 2.334 2.150 -4.027 1.00 0.00 N ATOM 804 CA GLY A 54 3.741 2.319 -3.696 1.00 0.00 C ATOM 805 C GLY A 54 4.288 0.968 -3.211 1.00 0.00 C ATOM 806 O GLY A 54 3.520 0.024 -3.052 1.00 0.00 O ATOM 0 H GLY A 54 1.835 1.607 -3.322 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.297 2.663 -4.568 1.00 0.00 H new ATOM 0 HA3 GLY A 54 3.861 3.077 -2.922 1.00 0.00 H new ATOM 810 N PHE A 55 5.617 0.900 -2.971 1.00 0.00 N ATOM 811 CA PHE A 55 6.191 -0.347 -2.462 1.00 0.00 C ATOM 812 C PHE A 55 6.359 -0.137 -0.949 1.00 0.00 C ATOM 813 O PHE A 55 6.243 0.968 -0.437 1.00 0.00 O ATOM 814 CB PHE A 55 7.507 -0.776 -3.158 1.00 0.00 C ATOM 815 CG PHE A 55 7.304 -1.404 -4.522 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.532 -0.793 -5.506 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.914 -2.619 -4.831 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.391 -1.355 -6.768 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.767 -3.193 -6.088 1.00 0.00 C ATOM 820 CZ PHE A 55 7.009 -2.560 -7.060 1.00 0.00 C ATOM 0 H PHE A 55 6.280 1.662 -3.116 1.00 0.00 H new ATOM 0 HA PHE A 55 5.526 -1.182 -2.682 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.152 0.096 -3.263 1.00 0.00 H new ATOM 0 HB3 PHE A 55 8.031 -1.485 -2.517 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.032 0.138 -5.283 1.00 0.00 H new ATOM 0 HD2 PHE A 55 8.509 -3.121 -4.083 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.801 -0.854 -7.521 1.00 0.00 H new ATOM 0 HE2 PHE A 55 8.245 -4.136 -6.308 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.901 -3.003 -8.039 1.00 0.00 H new