USER MOD reduce.3.24.130724 H: found=0, std=0, add=433, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 434 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 42 SER OG : rot -160:sc= 0 USER MOD Set 1.2: A 43 SER OG : rot 180:sc= -0.105 USER MOD Single : A 10 GLN : amide:sc= -0.653 K(o=-0.65,f=-2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -0.714 X(o=-0.71,f=-0.24) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.0974 F(o=-1.4,f=-0.097) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot 80:sc= 0.704 USER MOD Single : A 39 SER OG : rot 66:sc= 0.127 USER MOD Single : A 46 GLN :FLIP amide:sc= 0 F(o=-2.5!,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.11) USER MOD Single : A 50 LYS NZ :NH3+ 170:sc= -0.0122 (180deg=-0.11) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 178:sc= 0.0736 (180deg=-0.0638) USER MOD ----------------------------------------------------------------- ATOM 117 N ARG A 9 6.020 10.753 5.953 1.00 0.00 N ATOM 118 CA ARG A 9 7.240 10.376 5.268 1.00 0.00 C ATOM 119 C ARG A 9 7.276 8.888 4.947 1.00 0.00 C ATOM 120 O ARG A 9 7.782 8.495 3.904 1.00 0.00 O ATOM 121 CB ARG A 9 8.492 10.787 6.062 1.00 0.00 C ATOM 122 CG ARG A 9 8.596 10.216 7.477 1.00 0.00 C ATOM 123 CD ARG A 9 8.066 11.189 8.528 1.00 0.00 C ATOM 124 NE ARG A 9 6.632 11.023 8.798 1.00 0.00 N ATOM 125 CZ ARG A 9 5.833 11.997 9.260 1.00 0.00 C ATOM 126 NH1 ARG A 9 6.304 13.227 9.426 1.00 0.00 N ATOM 127 NH2 ARG A 9 4.566 11.733 9.557 1.00 0.00 N ATOM 0 HA ARG A 9 7.245 10.922 4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.374 10.479 5.500 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.519 11.875 6.126 1.00 0.00 H new ATOM 0 HG2 ARG A 9 8.037 9.282 7.533 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.637 9.978 7.696 1.00 0.00 H new ATOM 0 HD2 ARG A 9 8.622 11.051 9.455 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.251 12.210 8.195 1.00 0.00 H new ATOM 0 HE ARG A 9 6.216 10.108 8.623 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.277 13.435 9.202 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.693 13.964 9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.199 10.789 9.434 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.959 12.474 9.908 1.00 0.00 H new ATOM 141 N GLN A 10 6.717 8.065 5.825 1.00 0.00 N ATOM 142 CA GLN A 10 6.714 6.624 5.611 1.00 0.00 C ATOM 143 C GLN A 10 5.939 6.275 4.351 1.00 0.00 C ATOM 144 O GLN A 10 6.392 5.490 3.529 1.00 0.00 O ATOM 145 CB GLN A 10 6.126 5.894 6.835 1.00 0.00 C ATOM 146 CG GLN A 10 6.160 4.367 6.741 1.00 0.00 C ATOM 147 CD GLN A 10 4.971 3.774 5.996 1.00 0.00 C ATOM 148 OE1 GLN A 10 3.869 4.322 6.018 1.00 0.00 O ATOM 149 NE2 GLN A 10 5.190 2.658 5.333 1.00 0.00 N ATOM 0 H GLN A 10 6.263 8.368 6.686 1.00 0.00 H new ATOM 0 HA GLN A 10 7.744 6.293 5.481 1.00 0.00 H new ATOM 0 HB2 GLN A 10 6.675 6.203 7.724 1.00 0.00 H new ATOM 0 HB3 GLN A 10 5.093 6.214 6.971 1.00 0.00 H new ATOM 0 HG2 GLN A 10 7.080 4.063 6.241 1.00 0.00 H new ATOM 0 HG3 GLN A 10 6.192 3.950 7.748 1.00 0.00 H new ATOM 0 HE21 GLN A 10 6.118 2.235 5.339 1.00 0.00 H new ATOM 0 HE22 GLN A 10 4.432 2.217 4.813 1.00 0.00 H new ATOM 158 N VAL A 11 4.790 6.896 4.195 1.00 0.00 N ATOM 159 CA VAL A 11 3.933 6.625 3.060 1.00 0.00 C ATOM 160 C VAL A 11 4.440 7.304 1.793 1.00 0.00 C ATOM 161 O VAL A 11 4.538 6.676 0.750 1.00 0.00 O ATOM 162 CB VAL A 11 2.477 7.064 3.336 1.00 0.00 C ATOM 163 CG1 VAL A 11 1.618 6.856 2.112 1.00 0.00 C ATOM 164 CG2 VAL A 11 1.901 6.294 4.501 1.00 0.00 C ATOM 0 H VAL A 11 4.426 7.595 4.843 1.00 0.00 H new ATOM 0 HA VAL A 11 3.954 5.546 2.905 1.00 0.00 H new ATOM 0 HB VAL A 11 2.486 8.125 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 11 0.597 7.171 2.326 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.014 7.446 1.285 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.623 5.801 1.839 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.876 6.617 4.680 1.00 0.00 H new ATOM 0 HG22 VAL A 11 1.911 5.228 4.273 1.00 0.00 H new ATOM 0 HG23 VAL A 11 2.500 6.480 5.392 1.00 0.00 H new ATOM 174 N CYS A 12 4.782 8.576 1.888 1.00 0.00 N ATOM 175 CA CYS A 12 5.210 9.326 0.710 1.00 0.00 C ATOM 176 C CYS A 12 6.557 8.821 0.193 1.00 0.00 C ATOM 177 O CYS A 12 6.675 8.419 -0.970 1.00 0.00 O ATOM 178 CB CYS A 12 5.271 10.825 1.002 1.00 0.00 C ATOM 179 SG CYS A 12 5.487 11.864 -0.483 1.00 0.00 S ATOM 0 H CYS A 12 4.774 9.111 2.756 1.00 0.00 H new ATOM 0 HA CYS A 12 4.467 9.164 -0.070 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.354 11.123 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.094 11.017 1.690 1.00 0.00 H new ATOM 184 N TRP A 13 7.563 8.812 1.060 1.00 0.00 N ATOM 185 CA TRP A 13 8.886 8.349 0.676 1.00 0.00 C ATOM 186 C TRP A 13 8.848 6.847 0.413 1.00 0.00 C ATOM 187 O TRP A 13 9.565 6.332 -0.448 1.00 0.00 O ATOM 188 CB TRP A 13 9.909 8.695 1.762 1.00 0.00 C ATOM 189 CG TRP A 13 11.316 8.313 1.426 1.00 0.00 C ATOM 190 CD1 TRP A 13 12.081 8.807 0.410 1.00 0.00 C ATOM 191 CD2 TRP A 13 12.134 7.364 2.120 1.00 0.00 C ATOM 192 NE1 TRP A 13 13.320 8.218 0.424 1.00 0.00 N ATOM 193 CE2 TRP A 13 13.378 7.330 1.466 1.00 0.00 C ATOM 194 CE3 TRP A 13 11.930 6.539 3.230 1.00 0.00 C ATOM 195 CZ2 TRP A 13 14.415 6.505 1.888 1.00 0.00 C ATOM 196 CZ3 TRP A 13 12.962 5.721 3.647 1.00 0.00 C ATOM 197 CH2 TRP A 13 14.190 5.709 2.978 1.00 0.00 C ATOM 0 H TRP A 13 7.486 9.119 2.030 1.00 0.00 H new ATOM 0 HA TRP A 13 9.192 8.853 -0.241 1.00 0.00 H new ATOM 0 HB2 TRP A 13 9.871 9.768 1.952 1.00 0.00 H new ATOM 0 HB3 TRP A 13 9.621 8.197 2.688 1.00 0.00 H new ATOM 0 HD1 TRP A 13 11.758 9.553 -0.301 1.00 0.00 H new ATOM 0 HE1 TRP A 13 14.075 8.410 -0.234 1.00 0.00 H new ATOM 0 HE3 TRP A 13 10.984 6.541 3.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 15.364 6.493 1.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 12.818 5.080 4.504 1.00 0.00 H new ATOM 0 HH2 TRP A 13 14.977 5.058 3.329 1.00 0.00 H new ATOM 208 N GLY A 14 7.985 6.154 1.150 1.00 0.00 N ATOM 209 CA GLY A 14 7.815 4.736 0.951 1.00 0.00 C ATOM 210 C GLY A 14 7.239 4.433 -0.413 1.00 0.00 C ATOM 211 O GLY A 14 7.613 3.457 -1.038 1.00 0.00 O ATOM 0 H GLY A 14 7.401 6.556 1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 14 8.776 4.234 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.157 4.336 1.722 1.00 0.00 H new ATOM 215 N ALA A 15 6.345 5.302 -0.883 1.00 0.00 N ATOM 216 CA ALA A 15 5.725 5.147 -2.194 1.00 0.00 C ATOM 217 C ALA A 15 6.757 5.337 -3.277 1.00 0.00 C ATOM 218 O ALA A 15 6.742 4.658 -4.307 1.00 0.00 O ATOM 219 CB ALA A 15 4.599 6.153 -2.371 1.00 0.00 C ATOM 0 H ALA A 15 6.033 6.126 -0.369 1.00 0.00 H new ATOM 0 HA ALA A 15 5.310 4.142 -2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.147 6.024 -3.354 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.844 5.994 -1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.997 7.164 -2.285 1.00 0.00 H new ATOM 225 N ARG A 16 7.665 6.265 -3.032 1.00 0.00 N ATOM 226 CA ARG A 16 8.741 6.542 -3.962 1.00 0.00 C ATOM 227 C ARG A 16 9.634 5.317 -4.080 1.00 0.00 C ATOM 228 O ARG A 16 10.166 5.014 -5.140 1.00 0.00 O ATOM 229 CB ARG A 16 9.560 7.744 -3.493 1.00 0.00 C ATOM 230 CG ARG A 16 8.746 9.011 -3.233 1.00 0.00 C ATOM 231 CD ARG A 16 7.749 9.298 -4.349 1.00 0.00 C ATOM 232 NE ARG A 16 8.376 9.336 -5.668 1.00 0.00 N ATOM 233 CZ ARG A 16 7.704 9.234 -6.814 1.00 0.00 C ATOM 234 NH1 ARG A 16 6.376 9.135 -6.807 1.00 0.00 N ATOM 235 NH2 ARG A 16 8.356 9.244 -7.964 1.00 0.00 N ATOM 0 H ARG A 16 7.677 6.842 -2.191 1.00 0.00 H new ATOM 0 HA ARG A 16 8.315 6.777 -4.937 1.00 0.00 H new ATOM 0 HB2 ARG A 16 10.086 7.473 -2.578 1.00 0.00 H new ATOM 0 HB3 ARG A 16 10.319 7.964 -4.244 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.211 8.909 -2.289 1.00 0.00 H new ATOM 0 HG3 ARG A 16 9.422 9.859 -3.126 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.972 8.533 -4.342 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.259 10.252 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 16 9.389 9.447 -5.714 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.869 9.137 -5.922 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.866 9.057 -7.687 1.00 0.00 H new ATOM 0 HH21 ARG A 16 9.372 9.330 -7.973 1.00 0.00 H new ATOM 0 HH22 ARG A 16 7.843 9.166 -8.842 1.00 0.00 H new ATOM 249 N ASP A 17 9.803 4.630 -2.980 1.00 0.00 N ATOM 250 CA ASP A 17 10.578 3.405 -2.952 1.00 0.00 C ATOM 251 C ASP A 17 9.779 2.254 -3.566 1.00 0.00 C ATOM 252 O ASP A 17 10.318 1.422 -4.301 1.00 0.00 O ATOM 253 CB ASP A 17 10.968 3.077 -1.516 1.00 0.00 C ATOM 254 CG ASP A 17 11.861 1.863 -1.401 1.00 0.00 C ATOM 255 OD1 ASP A 17 13.036 1.942 -1.831 1.00 0.00 O ATOM 256 OD2 ASP A 17 11.413 0.838 -0.843 1.00 0.00 O ATOM 0 H ASP A 17 9.411 4.898 -2.078 1.00 0.00 H new ATOM 0 HA ASP A 17 11.484 3.544 -3.542 1.00 0.00 H new ATOM 0 HB2 ASP A 17 11.477 3.936 -1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 17 10.064 2.911 -0.930 1.00 0.00 H new ATOM 261 N GLU A 18 8.480 2.243 -3.283 1.00 0.00 N ATOM 262 CA GLU A 18 7.586 1.189 -3.742 1.00 0.00 C ATOM 263 C GLU A 18 7.368 1.167 -5.251 1.00 0.00 C ATOM 264 O GLU A 18 6.955 0.138 -5.788 1.00 0.00 O ATOM 265 CB GLU A 18 6.240 1.228 -3.017 1.00 0.00 C ATOM 266 CG GLU A 18 6.272 0.612 -1.628 1.00 0.00 C ATOM 267 CD GLU A 18 4.897 0.195 -1.151 1.00 0.00 C ATOM 268 OE1 GLU A 18 4.162 -0.443 -1.944 1.00 0.00 O ATOM 269 OE2 GLU A 18 4.562 0.459 0.018 1.00 0.00 O ATOM 0 H GLU A 18 8.019 2.965 -2.729 1.00 0.00 H new ATOM 0 HA GLU A 18 8.102 0.263 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.911 2.264 -2.937 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.498 0.704 -3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 18 6.931 -0.256 -1.634 1.00 0.00 H new ATOM 0 HG3 GLU A 18 6.696 1.329 -0.925 1.00 0.00 H new ATOM 276 N TYR A 19 7.611 2.282 -5.954 1.00 0.00 N ATOM 277 CA TYR A 19 7.438 2.246 -7.397 1.00 0.00 C ATOM 278 C TYR A 19 8.407 1.236 -8.012 1.00 0.00 C ATOM 279 O TYR A 19 8.098 0.596 -9.012 1.00 0.00 O ATOM 280 CB TYR A 19 7.520 3.655 -8.060 1.00 0.00 C ATOM 281 CG TYR A 19 8.896 4.139 -8.526 1.00 0.00 C ATOM 282 CD1 TYR A 19 9.541 3.559 -9.620 1.00 0.00 C ATOM 283 CD2 TYR A 19 9.521 5.196 -7.895 1.00 0.00 C ATOM 284 CE1 TYR A 19 10.768 4.022 -10.053 1.00 0.00 C ATOM 285 CE2 TYR A 19 10.749 5.663 -8.321 1.00 0.00 C ATOM 286 CZ TYR A 19 11.367 5.073 -9.397 1.00 0.00 C ATOM 287 OH TYR A 19 12.591 5.542 -9.825 1.00 0.00 O ATOM 0 H TYR A 19 7.913 3.175 -5.564 1.00 0.00 H new ATOM 0 HA TYR A 19 6.423 1.909 -7.605 1.00 0.00 H new ATOM 0 HB2 TYR A 19 6.852 3.661 -8.921 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.130 4.384 -7.350 1.00 0.00 H new ATOM 0 HD1 TYR A 19 9.072 2.734 -10.136 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.040 5.667 -7.051 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.254 3.562 -10.901 1.00 0.00 H new ATOM 0 HE2 TYR A 19 11.222 6.489 -7.810 1.00 0.00 H new ATOM 0 HH TYR A 19 12.873 6.287 -9.255 1.00 0.00 H new ATOM 297 N TRP A 20 9.575 1.096 -7.394 1.00 0.00 N ATOM 298 CA TRP A 20 10.528 0.089 -7.807 1.00 0.00 C ATOM 299 C TRP A 20 10.162 -1.257 -7.184 1.00 0.00 C ATOM 300 O TRP A 20 9.921 -2.237 -7.890 1.00 0.00 O ATOM 301 CB TRP A 20 11.959 0.487 -7.437 1.00 0.00 C ATOM 302 CG TRP A 20 12.973 -0.580 -7.737 1.00 0.00 C ATOM 303 CD1 TRP A 20 13.849 -1.145 -6.858 1.00 0.00 C ATOM 304 CD2 TRP A 20 13.203 -1.224 -9.000 1.00 0.00 C ATOM 305 NE1 TRP A 20 14.611 -2.091 -7.493 1.00 0.00 N ATOM 306 CE2 TRP A 20 14.235 -2.161 -8.805 1.00 0.00 C ATOM 307 CE3 TRP A 20 12.639 -1.100 -10.273 1.00 0.00 C ATOM 308 CZ2 TRP A 20 14.712 -2.968 -9.832 1.00 0.00 C ATOM 309 CZ3 TRP A 20 13.114 -1.903 -11.291 1.00 0.00 C ATOM 310 CH2 TRP A 20 14.140 -2.825 -11.065 1.00 0.00 C ATOM 0 H TRP A 20 9.878 1.670 -6.607 1.00 0.00 H new ATOM 0 HA TRP A 20 10.486 0.002 -8.893 1.00 0.00 H new ATOM 0 HB2 TRP A 20 12.227 1.394 -7.978 1.00 0.00 H new ATOM 0 HB3 TRP A 20 11.998 0.726 -6.374 1.00 0.00 H new ATOM 0 HD1 TRP A 20 13.931 -0.885 -5.813 1.00 0.00 H new ATOM 0 HE1 TRP A 20 15.342 -2.653 -7.056 1.00 0.00 H new ATOM 0 HE3 TRP A 20 11.847 -0.390 -10.457 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 15.505 -3.681 -9.662 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 12.685 -1.817 -12.279 1.00 0.00 H new ATOM 0 HH2 TRP A 20 14.489 -3.438 -11.883 1.00 0.00 H new ATOM 321 N LYS A 21 10.111 -1.291 -5.859 1.00 0.00 N ATOM 322 CA LYS A 21 9.765 -2.504 -5.136 1.00 0.00 C ATOM 323 C LYS A 21 8.495 -2.293 -4.327 1.00 0.00 C ATOM 324 O LYS A 21 8.509 -1.641 -3.287 1.00 0.00 O ATOM 325 CB LYS A 21 10.917 -2.938 -4.223 1.00 0.00 C ATOM 326 CG LYS A 21 10.633 -4.201 -3.409 1.00 0.00 C ATOM 327 CD LYS A 21 10.318 -5.402 -4.301 1.00 0.00 C ATOM 328 CE LYS A 21 11.473 -5.722 -5.237 1.00 0.00 C ATOM 329 NZ LYS A 21 11.232 -6.959 -6.016 1.00 0.00 N ATOM 0 H LYS A 21 10.306 -0.487 -5.262 1.00 0.00 H new ATOM 0 HA LYS A 21 9.587 -3.298 -5.861 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.805 -3.105 -4.832 1.00 0.00 H new ATOM 0 HB3 LYS A 21 11.149 -2.123 -3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.496 -4.431 -2.784 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.794 -4.018 -2.738 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.101 -6.271 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.421 -5.197 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.627 -4.887 -5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.389 -5.832 -4.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.044 -7.140 -6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.111 -7.761 -5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 10.372 -6.846 -6.590 1.00 0.00 H new ATOM 343 N CYS A 22 7.406 -2.843 -4.819 1.00 0.00 N ATOM 344 CA CYS A 22 6.108 -2.685 -4.195 1.00 0.00 C ATOM 345 C CYS A 22 6.005 -3.455 -2.877 1.00 0.00 C ATOM 346 O CYS A 22 6.567 -4.547 -2.731 1.00 0.00 O ATOM 347 CB CYS A 22 5.025 -3.148 -5.167 1.00 0.00 C ATOM 348 SG CYS A 22 5.351 -4.792 -5.909 1.00 0.00 S ATOM 0 H CYS A 22 7.395 -3.414 -5.664 1.00 0.00 H new ATOM 0 HA CYS A 22 5.970 -1.630 -3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.069 -3.179 -4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.928 -2.412 -5.965 1.00 0.00 H new ATOM 353 N LEU A 23 5.276 -2.862 -1.928 1.00 0.00 N ATOM 354 CA LEU A 23 5.015 -3.445 -0.617 1.00 0.00 C ATOM 355 C LEU A 23 6.276 -3.865 0.109 1.00 0.00 C ATOM 356 O LEU A 23 6.326 -4.939 0.723 1.00 0.00 O ATOM 357 CB LEU A 23 4.028 -4.597 -0.723 1.00 0.00 C ATOM 358 CG LEU A 23 2.620 -4.196 -1.146 1.00 0.00 C ATOM 359 CD1 LEU A 23 1.711 -5.398 -1.169 1.00 0.00 C ATOM 360 CD2 LEU A 23 2.069 -3.126 -0.213 1.00 0.00 C ATOM 0 H LEU A 23 4.844 -1.947 -2.055 1.00 0.00 H new ATOM 0 HA LEU A 23 4.566 -2.658 -0.011 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.414 -5.323 -1.439 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.973 -5.100 0.243 1.00 0.00 H new ATOM 0 HG LEU A 23 2.667 -3.784 -2.154 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.710 -5.092 -1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.097 -6.132 -1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.668 -5.841 -0.174 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.063 -2.851 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.036 -3.513 0.805 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.713 -2.247 -0.247 1.00 0.00 H new ATOM 372 N ASP A 24 7.269 -2.983 0.081 1.00 0.00 N ATOM 373 CA ASP A 24 8.551 -3.196 0.764 1.00 0.00 C ATOM 374 C ASP A 24 8.348 -3.384 2.274 1.00 0.00 C ATOM 375 O ASP A 24 9.227 -3.877 2.978 1.00 0.00 O ATOM 376 CB ASP A 24 9.481 -2.003 0.504 1.00 0.00 C ATOM 377 CG ASP A 24 10.802 -2.100 1.247 1.00 0.00 C ATOM 378 OD1 ASP A 24 11.709 -2.811 0.766 1.00 0.00 O ATOM 379 OD2 ASP A 24 10.944 -1.452 2.313 1.00 0.00 O ATOM 0 H ASP A 24 7.212 -2.095 -0.417 1.00 0.00 H new ATOM 0 HA ASP A 24 9.005 -4.104 0.368 1.00 0.00 H new ATOM 0 HB2 ASP A 24 9.678 -1.931 -0.566 1.00 0.00 H new ATOM 0 HB3 ASP A 24 8.973 -1.084 0.798 1.00 0.00 H new ATOM 384 N GLU A 25 7.180 -2.982 2.754 1.00 0.00 N ATOM 385 CA GLU A 25 6.826 -3.087 4.148 1.00 0.00 C ATOM 386 C GLU A 25 7.013 -4.497 4.694 1.00 0.00 C ATOM 387 O GLU A 25 7.824 -4.725 5.582 1.00 0.00 O ATOM 388 CB GLU A 25 5.376 -2.714 4.293 1.00 0.00 C ATOM 389 CG GLU A 25 5.148 -1.551 5.189 1.00 0.00 C ATOM 390 CD GLU A 25 5.648 -1.804 6.595 1.00 0.00 C ATOM 391 OE1 GLU A 25 4.995 -2.564 7.331 1.00 0.00 O ATOM 392 OE2 GLU A 25 6.711 -1.261 6.958 1.00 0.00 O ATOM 0 H GLU A 25 6.449 -2.570 2.174 1.00 0.00 H new ATOM 0 HA GLU A 25 7.481 -2.422 4.711 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.967 -2.489 3.308 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.825 -3.572 4.678 1.00 0.00 H new ATOM 0 HG2 GLU A 25 5.651 -0.675 4.779 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.083 -1.322 5.220 1.00 0.00 H new ATOM 399 N ASN A 26 6.270 -5.438 4.146 1.00 0.00 N ATOM 400 CA ASN A 26 6.326 -6.821 4.646 1.00 0.00 C ATOM 401 C ASN A 26 6.393 -7.842 3.518 1.00 0.00 C ATOM 402 O ASN A 26 6.789 -8.983 3.741 1.00 0.00 O ATOM 403 CB ASN A 26 5.111 -7.135 5.545 1.00 0.00 C ATOM 404 CG ASN A 26 4.909 -6.123 6.661 1.00 0.00 C ATOM 405 OD1 ASN A 26 5.471 -6.254 7.746 1.00 0.00 O ATOM 406 ND2 ASN A 26 4.090 -5.114 6.405 1.00 0.00 N ATOM 0 H ASN A 26 5.628 -5.288 3.368 1.00 0.00 H new ATOM 0 HA ASN A 26 7.243 -6.898 5.231 1.00 0.00 H new ATOM 0 HB2 ASN A 26 4.212 -7.170 4.929 1.00 0.00 H new ATOM 0 HB3 ASN A 26 5.238 -8.126 5.981 1.00 0.00 H new ATOM 0 HD21 ASN A 26 3.907 -4.411 7.121 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.642 -5.040 5.492 1.00 0.00 H new ATOM 413 N LEU A 27 5.977 -7.431 2.309 1.00 0.00 N ATOM 414 CA LEU A 27 5.974 -8.314 1.122 1.00 0.00 C ATOM 415 C LEU A 27 5.157 -9.591 1.357 1.00 0.00 C ATOM 416 O LEU A 27 5.342 -10.584 0.665 1.00 0.00 O ATOM 417 CB LEU A 27 7.410 -8.690 0.682 1.00 0.00 C ATOM 418 CG LEU A 27 8.317 -7.538 0.219 1.00 0.00 C ATOM 419 CD1 LEU A 27 8.895 -6.787 1.406 1.00 0.00 C ATOM 420 CD2 LEU A 27 9.428 -8.061 -0.677 1.00 0.00 C ATOM 0 H LEU A 27 5.636 -6.488 2.123 1.00 0.00 H new ATOM 0 HA LEU A 27 5.501 -7.744 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.900 -9.194 1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 27 7.338 -9.413 -0.130 1.00 0.00 H new ATOM 0 HG LEU A 27 7.709 -6.840 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.532 -5.978 1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 27 8.084 -6.373 2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.484 -7.471 2.017 1.00 0.00 H new ATOM 0 HD21 LEU A 27 10.060 -7.232 -0.995 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.029 -8.785 -0.127 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.993 -8.542 -1.553 1.00 0.00 H new ATOM 432 N GLU A 28 4.239 -9.544 2.321 1.00 0.00 N ATOM 433 CA GLU A 28 3.415 -10.706 2.659 1.00 0.00 C ATOM 434 C GLU A 28 2.567 -11.139 1.468 1.00 0.00 C ATOM 435 O GLU A 28 2.461 -12.327 1.169 1.00 0.00 O ATOM 436 CB GLU A 28 2.516 -10.391 3.853 1.00 0.00 C ATOM 437 CG GLU A 28 1.875 -11.612 4.475 1.00 0.00 C ATOM 438 CD GLU A 28 2.902 -12.558 5.045 1.00 0.00 C ATOM 439 OE1 GLU A 28 3.518 -12.219 6.068 1.00 0.00 O ATOM 440 OE2 GLU A 28 3.106 -13.639 4.472 1.00 0.00 O ATOM 0 H GLU A 28 4.046 -8.714 2.882 1.00 0.00 H new ATOM 0 HA GLU A 28 4.082 -11.527 2.923 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.104 -9.875 4.612 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.732 -9.704 3.534 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.191 -11.300 5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.280 -12.132 3.724 1.00 0.00 H new ATOM 447 N ASP A 29 1.982 -10.169 0.791 1.00 0.00 N ATOM 448 CA ASP A 29 1.186 -10.441 -0.394 1.00 0.00 C ATOM 449 C ASP A 29 1.648 -9.539 -1.506 1.00 0.00 C ATOM 450 O ASP A 29 1.039 -8.505 -1.789 1.00 0.00 O ATOM 451 CB ASP A 29 -0.310 -10.232 -0.139 1.00 0.00 C ATOM 452 CG ASP A 29 -1.183 -10.803 -1.251 1.00 0.00 C ATOM 453 OD1 ASP A 29 -2.032 -11.668 -0.957 1.00 0.00 O ATOM 454 OD2 ASP A 29 -1.017 -10.409 -2.420 1.00 0.00 O ATOM 0 H ASP A 29 2.043 -9.182 1.041 1.00 0.00 H new ATOM 0 HA ASP A 29 1.324 -11.487 -0.669 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.582 -10.700 0.807 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.511 -9.166 -0.036 1.00 0.00 H new ATOM 459 N ALA A 30 2.766 -9.889 -2.085 1.00 0.00 N ATOM 460 CA ALA A 30 3.335 -9.113 -3.162 1.00 0.00 C ATOM 461 C ALA A 30 2.494 -9.224 -4.440 1.00 0.00 C ATOM 462 O ALA A 30 2.630 -8.418 -5.351 1.00 0.00 O ATOM 463 CB ALA A 30 4.776 -9.527 -3.423 1.00 0.00 C ATOM 0 H ALA A 30 3.307 -10.714 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 30 3.330 -8.067 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 30 5.184 -8.929 -4.238 1.00 0.00 H new ATOM 0 HB2 ALA A 30 5.369 -9.367 -2.523 1.00 0.00 H new ATOM 0 HB3 ALA A 30 4.808 -10.582 -3.695 1.00 0.00 H new ATOM 469 N SER A 31 1.626 -10.221 -4.494 1.00 0.00 N ATOM 470 CA SER A 31 0.772 -10.430 -5.654 1.00 0.00 C ATOM 471 C SER A 31 -0.195 -9.255 -5.828 1.00 0.00 C ATOM 472 O SER A 31 -0.478 -8.820 -6.949 1.00 0.00 O ATOM 473 CB SER A 31 -0.008 -11.746 -5.508 1.00 0.00 C ATOM 474 OG SER A 31 -0.861 -11.974 -6.620 1.00 0.00 O ATOM 0 H SER A 31 1.493 -10.901 -3.746 1.00 0.00 H new ATOM 0 HA SER A 31 1.402 -10.492 -6.542 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.692 -12.576 -5.410 1.00 0.00 H new ATOM 0 HB3 SER A 31 -0.601 -11.719 -4.594 1.00 0.00 H new ATOM 0 HG SER A 31 -1.341 -12.819 -6.496 1.00 0.00 H new ATOM 480 N GLN A 32 -0.682 -8.741 -4.713 1.00 0.00 N ATOM 481 CA GLN A 32 -1.618 -7.633 -4.718 1.00 0.00 C ATOM 482 C GLN A 32 -0.876 -6.293 -4.612 1.00 0.00 C ATOM 483 O GLN A 32 -1.499 -5.221 -4.528 1.00 0.00 O ATOM 484 CB GLN A 32 -2.614 -7.793 -3.564 1.00 0.00 C ATOM 485 CG GLN A 32 -3.813 -6.868 -3.642 1.00 0.00 C ATOM 486 CD GLN A 32 -4.760 -7.052 -2.480 1.00 0.00 C ATOM 487 OE1 GLN A 32 -4.528 -6.318 -1.416 1.00 0.00 O flip ATOM 488 NE2 GLN A 32 -5.691 -7.853 -2.540 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.440 -9.079 -3.782 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.165 -7.638 -5.661 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.966 -8.824 -3.544 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.093 -7.615 -2.623 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.469 -5.834 -3.667 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -4.347 -7.049 -4.575 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.836 -8.404 -3.386 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.318 -7.966 -1.744 1.00 0.00 H new ATOM 497 N CYS A 33 0.456 -6.353 -4.625 1.00 0.00 N ATOM 498 CA CYS A 33 1.280 -5.153 -4.465 1.00 0.00 C ATOM 499 C CYS A 33 0.996 -4.130 -5.542 1.00 0.00 C ATOM 500 O CYS A 33 1.160 -2.953 -5.318 1.00 0.00 O ATOM 501 CB CYS A 33 2.769 -5.488 -4.462 1.00 0.00 C ATOM 502 SG CYS A 33 3.514 -5.634 -6.122 1.00 0.00 S ATOM 0 H CYS A 33 0.986 -7.216 -4.744 1.00 0.00 H new ATOM 0 HA CYS A 33 1.014 -4.725 -3.498 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.301 -4.717 -3.905 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.917 -6.426 -3.927 1.00 0.00 H new ATOM 507 N LYS A 34 0.570 -4.588 -6.708 1.00 0.00 N ATOM 508 CA LYS A 34 0.270 -3.691 -7.818 1.00 0.00 C ATOM 509 C LYS A 34 -0.793 -2.683 -7.410 1.00 0.00 C ATOM 510 O LYS A 34 -0.637 -1.480 -7.611 1.00 0.00 O ATOM 511 CB LYS A 34 -0.198 -4.496 -9.022 1.00 0.00 C ATOM 512 CG LYS A 34 0.798 -5.551 -9.460 1.00 0.00 C ATOM 513 CD LYS A 34 0.229 -6.444 -10.537 1.00 0.00 C ATOM 514 CE LYS A 34 1.199 -7.552 -10.892 1.00 0.00 C ATOM 515 NZ LYS A 34 0.599 -8.538 -11.814 1.00 0.00 N ATOM 0 H LYS A 34 0.423 -5.576 -6.913 1.00 0.00 H new ATOM 0 HA LYS A 34 1.175 -3.147 -8.088 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -1.146 -4.978 -8.782 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.387 -3.817 -9.853 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.702 -5.067 -9.829 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.088 -6.156 -8.601 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.713 -6.875 -10.197 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.006 -5.852 -11.425 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.089 -7.121 -11.351 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.522 -8.057 -9.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 1.296 -9.279 -12.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.236 -8.968 -11.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 0.314 -8.062 -12.694 1.00 0.00 H new ATOM 529 N LYS A 35 -1.853 -3.183 -6.799 1.00 0.00 N ATOM 530 CA LYS A 35 -2.943 -2.344 -6.352 1.00 0.00 C ATOM 531 C LYS A 35 -2.530 -1.473 -5.181 1.00 0.00 C ATOM 532 O LYS A 35 -2.787 -0.270 -5.171 1.00 0.00 O ATOM 533 CB LYS A 35 -4.148 -3.199 -5.963 1.00 0.00 C ATOM 534 CG LYS A 35 -5.168 -3.398 -7.073 1.00 0.00 C ATOM 535 CD LYS A 35 -6.170 -2.242 -7.135 1.00 0.00 C ATOM 536 CE LYS A 35 -5.531 -0.935 -7.596 1.00 0.00 C ATOM 537 NZ LYS A 35 -6.519 0.166 -7.667 1.00 0.00 N ATOM 0 H LYS A 35 -1.979 -4.176 -6.601 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.217 -1.691 -7.181 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.793 -4.176 -5.634 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.645 -2.737 -5.110 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -4.653 -3.485 -8.030 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -5.702 -4.335 -6.913 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -6.981 -2.505 -7.814 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.614 -2.097 -6.150 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -4.730 -0.660 -6.910 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -5.076 -1.079 -8.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -6.046 1.037 -7.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -7.271 -0.085 -8.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.935 0.321 -6.726 1.00 0.00 H new ATOM 551 N LEU A 36 -1.885 -2.079 -4.202 1.00 0.00 N ATOM 552 CA LEU A 36 -1.477 -1.359 -3.000 1.00 0.00 C ATOM 553 C LEU A 36 -0.429 -0.288 -3.325 1.00 0.00 C ATOM 554 O LEU A 36 -0.448 0.807 -2.754 1.00 0.00 O ATOM 555 CB LEU A 36 -0.967 -2.329 -1.924 1.00 0.00 C ATOM 556 CG LEU A 36 -1.913 -3.502 -1.576 1.00 0.00 C ATOM 557 CD1 LEU A 36 -1.573 -4.095 -0.219 1.00 0.00 C ATOM 558 CD2 LEU A 36 -3.367 -3.064 -1.619 1.00 0.00 C ATOM 0 H LEU A 36 -1.630 -3.067 -4.211 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.355 -0.851 -2.601 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.014 -2.741 -2.255 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.771 -1.762 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.770 -4.276 -2.330 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.254 -4.918 -0.000 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.548 -4.466 -0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.673 -3.328 0.549 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.009 -3.909 -1.370 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -3.527 -2.262 -0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -3.610 -2.706 -2.620 1.00 0.00 H new ATOM 570 N ARG A 37 0.472 -0.609 -4.246 1.00 0.00 N ATOM 571 CA ARG A 37 1.474 0.345 -4.708 1.00 0.00 C ATOM 572 C ARG A 37 0.785 1.533 -5.379 1.00 0.00 C ATOM 573 O ARG A 37 1.204 2.679 -5.220 1.00 0.00 O ATOM 574 CB ARG A 37 2.431 -0.331 -5.697 1.00 0.00 C ATOM 575 CG ARG A 37 3.522 0.575 -6.241 1.00 0.00 C ATOM 576 CD ARG A 37 4.186 -0.036 -7.475 1.00 0.00 C ATOM 577 NE ARG A 37 3.200 -0.414 -8.497 1.00 0.00 N ATOM 578 CZ ARG A 37 2.450 0.456 -9.182 1.00 0.00 C ATOM 579 NH1 ARG A 37 2.625 1.758 -9.014 1.00 0.00 N ATOM 580 NH2 ARG A 37 1.543 0.015 -10.045 1.00 0.00 N ATOM 0 H ARG A 37 0.529 -1.526 -4.689 1.00 0.00 H new ATOM 0 HA ARG A 37 2.047 0.700 -3.851 1.00 0.00 H new ATOM 0 HB2 ARG A 37 2.897 -1.185 -5.205 1.00 0.00 H new ATOM 0 HB3 ARG A 37 1.852 -0.722 -6.533 1.00 0.00 H new ATOM 0 HG2 ARG A 37 3.098 1.546 -6.497 1.00 0.00 H new ATOM 0 HG3 ARG A 37 4.272 0.748 -5.470 1.00 0.00 H new ATOM 0 HD2 ARG A 37 4.892 0.678 -7.898 1.00 0.00 H new ATOM 0 HD3 ARG A 37 4.759 -0.915 -7.181 1.00 0.00 H new ATOM 0 HE ARG A 37 3.080 -1.407 -8.697 1.00 0.00 H new ATOM 0 HH11 ARG A 37 3.332 2.098 -8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 37 2.053 2.421 -9.537 1.00 0.00 H new ATOM 0 HH21 ARG A 37 1.418 -0.987 -10.186 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.971 0.679 -10.567 1.00 0.00 H new ATOM 594 N SER A 38 -0.286 1.247 -6.123 1.00 0.00 N ATOM 595 CA SER A 38 -1.056 2.289 -6.783 1.00 0.00 C ATOM 596 C SER A 38 -1.726 3.213 -5.766 1.00 0.00 C ATOM 597 O SER A 38 -1.911 4.405 -6.023 1.00 0.00 O ATOM 598 CB SER A 38 -2.091 1.682 -7.724 1.00 0.00 C ATOM 599 OG SER A 38 -1.454 1.035 -8.808 1.00 0.00 O ATOM 0 H SER A 38 -0.635 0.301 -6.280 1.00 0.00 H new ATOM 0 HA SER A 38 -0.365 2.890 -7.374 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.711 0.969 -7.181 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.754 2.462 -8.097 1.00 0.00 H new ATOM 0 HG SER A 38 -1.142 0.151 -8.523 1.00 0.00 H new ATOM 605 N SER A 39 -2.085 2.662 -4.614 1.00 0.00 N ATOM 606 CA SER A 39 -2.677 3.454 -3.552 1.00 0.00 C ATOM 607 C SER A 39 -1.641 4.427 -2.985 1.00 0.00 C ATOM 608 O SER A 39 -1.951 5.575 -2.676 1.00 0.00 O ATOM 609 CB SER A 39 -3.202 2.547 -2.442 1.00 0.00 C ATOM 610 OG SER A 39 -4.101 1.567 -2.945 1.00 0.00 O ATOM 0 H SER A 39 -1.976 1.672 -4.394 1.00 0.00 H new ATOM 0 HA SER A 39 -3.511 4.022 -3.964 1.00 0.00 H new ATOM 0 HB2 SER A 39 -2.365 2.054 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.706 3.150 -1.687 1.00 0.00 H new ATOM 0 HG SER A 39 -3.617 0.949 -3.532 1.00 0.00 H new ATOM 616 N PHE A 40 -0.406 3.958 -2.870 1.00 0.00 N ATOM 617 CA PHE A 40 0.686 4.771 -2.356 1.00 0.00 C ATOM 618 C PHE A 40 1.110 5.849 -3.356 1.00 0.00 C ATOM 619 O PHE A 40 1.386 6.985 -2.978 1.00 0.00 O ATOM 620 CB PHE A 40 1.876 3.884 -1.998 1.00 0.00 C ATOM 621 CG PHE A 40 2.002 3.600 -0.528 1.00 0.00 C ATOM 622 CD1 PHE A 40 0.891 3.281 0.231 1.00 0.00 C ATOM 623 CD2 PHE A 40 3.238 3.657 0.096 1.00 0.00 C ATOM 624 CE1 PHE A 40 1.008 3.026 1.583 1.00 0.00 C ATOM 625 CE2 PHE A 40 3.363 3.401 1.447 1.00 0.00 C ATOM 626 CZ PHE A 40 2.247 3.086 2.191 1.00 0.00 C ATOM 0 H PHE A 40 -0.135 3.009 -3.129 1.00 0.00 H new ATOM 0 HA PHE A 40 0.330 5.277 -1.458 1.00 0.00 H new ATOM 0 HB2 PHE A 40 1.787 2.939 -2.534 1.00 0.00 H new ATOM 0 HB3 PHE A 40 2.791 4.363 -2.346 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -0.080 3.231 -0.239 1.00 0.00 H new ATOM 0 HD2 PHE A 40 4.116 3.905 -0.482 1.00 0.00 H new ATOM 0 HE1 PHE A 40 0.132 2.780 2.165 1.00 0.00 H new ATOM 0 HE2 PHE A 40 4.333 3.448 1.919 1.00 0.00 H new ATOM 0 HZ PHE A 40 2.341 2.886 3.248 1.00 0.00 H new ATOM 636 N GLU A 41 1.143 5.497 -4.632 1.00 0.00 N ATOM 637 CA GLU A 41 1.555 6.437 -5.676 1.00 0.00 C ATOM 638 C GLU A 41 0.451 7.440 -5.983 1.00 0.00 C ATOM 639 O GLU A 41 0.638 8.347 -6.793 1.00 0.00 O ATOM 640 CB GLU A 41 1.931 5.701 -6.960 1.00 0.00 C ATOM 641 CG GLU A 41 0.731 5.260 -7.792 1.00 0.00 C ATOM 642 CD GLU A 41 1.122 4.555 -9.075 1.00 0.00 C ATOM 643 OE1 GLU A 41 1.916 5.118 -9.846 1.00 0.00 O ATOM 644 OE2 GLU A 41 0.625 3.436 -9.327 1.00 0.00 O ATOM 0 H GLU A 41 0.891 4.570 -4.974 1.00 0.00 H new ATOM 0 HA GLU A 41 2.427 6.971 -5.298 1.00 0.00 H new ATOM 0 HB2 GLU A 41 2.563 6.349 -7.567 1.00 0.00 H new ATOM 0 HB3 GLU A 41 2.526 4.824 -6.704 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.108 4.595 -7.195 1.00 0.00 H new ATOM 0 HG3 GLU A 41 0.125 6.133 -8.035 1.00 0.00 H new ATOM 651 N SER A 42 -0.695 7.261 -5.332 1.00 0.00 N ATOM 652 CA SER A 42 -1.865 8.085 -5.573 1.00 0.00 C ATOM 653 C SER A 42 -1.535 9.561 -5.464 1.00 0.00 C ATOM 654 O SER A 42 -1.923 10.354 -6.319 1.00 0.00 O ATOM 655 CB SER A 42 -2.987 7.718 -4.593 1.00 0.00 C ATOM 656 OG SER A 42 -4.104 8.577 -4.737 1.00 0.00 O ATOM 0 H SER A 42 -0.834 6.540 -4.624 1.00 0.00 H new ATOM 0 HA SER A 42 -2.205 7.892 -6.591 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.296 6.686 -4.762 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.612 7.775 -3.571 1.00 0.00 H new ATOM 0 HG SER A 42 -4.652 8.540 -3.925 1.00 0.00 H new ATOM 662 N SER A 43 -0.818 9.931 -4.414 1.00 0.00 N ATOM 663 CA SER A 43 -0.468 11.326 -4.207 1.00 0.00 C ATOM 664 C SER A 43 0.861 11.463 -3.455 1.00 0.00 C ATOM 665 O SER A 43 1.923 11.585 -4.065 1.00 0.00 O ATOM 666 CB SER A 43 -1.594 12.053 -3.442 1.00 0.00 C ATOM 667 OG SER A 43 -2.860 11.842 -4.049 1.00 0.00 O ATOM 0 H SER A 43 -0.471 9.292 -3.699 1.00 0.00 H new ATOM 0 HA SER A 43 -0.348 11.790 -5.186 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.621 11.700 -2.411 1.00 0.00 H new ATOM 0 HB3 SER A 43 -1.380 13.121 -3.407 1.00 0.00 H new ATOM 0 HG SER A 43 -3.550 12.315 -3.539 1.00 0.00 H new ATOM 673 N CYS A 44 0.778 11.378 -2.124 1.00 0.00 N ATOM 674 CA CYS A 44 1.922 11.535 -1.220 1.00 0.00 C ATOM 675 C CYS A 44 1.430 11.621 0.245 1.00 0.00 C ATOM 676 O CYS A 44 1.922 10.890 1.107 1.00 0.00 O ATOM 677 CB CYS A 44 2.778 12.778 -1.580 1.00 0.00 C ATOM 678 SG CYS A 44 4.015 13.255 -0.318 1.00 0.00 S ATOM 0 H CYS A 44 -0.099 11.195 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 44 2.560 10.659 -1.335 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.295 12.585 -2.520 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.111 13.623 -1.751 1.00 0.00 H new ATOM 683 N PRO A 45 0.440 12.523 0.559 1.00 0.00 N ATOM 684 CA PRO A 45 -0.131 12.607 1.908 1.00 0.00 C ATOM 685 C PRO A 45 -0.922 11.345 2.247 1.00 0.00 C ATOM 686 O PRO A 45 -1.613 10.784 1.390 1.00 0.00 O ATOM 687 CB PRO A 45 -1.070 13.821 1.833 1.00 0.00 C ATOM 688 CG PRO A 45 -1.396 13.959 0.388 1.00 0.00 C ATOM 689 CD PRO A 45 -0.165 13.528 -0.348 1.00 0.00 C ATOM 0 HA PRO A 45 0.633 12.703 2.679 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -1.969 13.663 2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -0.587 14.719 2.217 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -2.251 13.339 0.118 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.659 14.988 0.142 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -0.407 13.098 -1.320 1.00 0.00 H new ATOM 0 HD3 PRO A 45 0.510 14.365 -0.528 1.00 0.00 H new ATOM 697 N GLN A 46 -0.839 10.918 3.497 1.00 0.00 N ATOM 698 CA GLN A 46 -1.495 9.691 3.932 1.00 0.00 C ATOM 699 C GLN A 46 -3.017 9.833 3.912 1.00 0.00 C ATOM 700 O GLN A 46 -3.725 8.842 3.821 1.00 0.00 O ATOM 701 CB GLN A 46 -1.002 9.275 5.331 1.00 0.00 C ATOM 702 CG GLN A 46 -1.528 7.924 5.784 1.00 0.00 C ATOM 703 CD GLN A 46 -1.029 7.504 7.155 1.00 0.00 C ATOM 704 OE1 GLN A 46 0.058 6.759 7.186 1.00 0.00 O flip ATOM 705 NE2 GLN A 46 -1.637 7.823 8.175 1.00 0.00 N flip ATOM 0 H GLN A 46 -0.323 11.403 4.231 1.00 0.00 H new ATOM 0 HA GLN A 46 -1.228 8.905 3.226 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.088 9.250 5.330 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -1.303 10.034 6.054 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -2.618 7.954 5.797 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -1.238 7.168 5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.475 8.401 8.110 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -1.304 7.510 9.087 1.00 0.00 H new ATOM 714 N GLN A 47 -3.502 11.071 3.984 1.00 0.00 N ATOM 715 CA GLN A 47 -4.945 11.345 3.971 1.00 0.00 C ATOM 716 C GLN A 47 -5.645 10.643 2.804 1.00 0.00 C ATOM 717 O GLN A 47 -6.481 9.761 3.011 1.00 0.00 O ATOM 718 CB GLN A 47 -5.202 12.852 3.894 1.00 0.00 C ATOM 719 CG GLN A 47 -4.679 13.629 5.086 1.00 0.00 C ATOM 720 CD GLN A 47 -5.281 13.161 6.396 1.00 0.00 C ATOM 721 OE1 GLN A 47 -6.318 13.658 6.826 1.00 0.00 O ATOM 722 NE2 GLN A 47 -4.638 12.207 7.037 1.00 0.00 N ATOM 0 H GLN A 47 -2.919 11.905 4.052 1.00 0.00 H new ATOM 0 HA GLN A 47 -5.358 10.952 4.900 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.740 13.243 2.988 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.275 13.023 3.804 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.595 13.529 5.133 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.896 14.688 4.948 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.779 11.820 6.647 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.999 11.855 7.924 1.00 0.00 H new ATOM 731 N TRP A 48 -5.287 11.022 1.584 1.00 0.00 N ATOM 732 CA TRP A 48 -5.891 10.425 0.399 1.00 0.00 C ATOM 733 C TRP A 48 -5.397 9.019 0.174 1.00 0.00 C ATOM 734 O TRP A 48 -6.173 8.132 -0.175 1.00 0.00 O ATOM 735 CB TRP A 48 -5.630 11.268 -0.842 1.00 0.00 C ATOM 736 CG TRP A 48 -6.612 12.368 -1.020 1.00 0.00 C ATOM 737 CD1 TRP A 48 -7.963 12.235 -1.137 1.00 0.00 C ATOM 738 CD2 TRP A 48 -6.331 13.767 -1.121 1.00 0.00 C ATOM 739 NE1 TRP A 48 -8.545 13.468 -1.296 1.00 0.00 N ATOM 740 CE2 TRP A 48 -7.563 14.427 -1.292 1.00 0.00 C ATOM 741 CE3 TRP A 48 -5.160 14.526 -1.080 1.00 0.00 C ATOM 742 CZ2 TRP A 48 -7.654 15.809 -1.423 1.00 0.00 C ATOM 743 CZ3 TRP A 48 -5.251 15.897 -1.211 1.00 0.00 C ATOM 744 CH2 TRP A 48 -6.491 16.526 -1.380 1.00 0.00 C ATOM 0 H TRP A 48 -4.585 11.736 1.389 1.00 0.00 H new ATOM 0 HA TRP A 48 -6.966 10.389 0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.627 11.691 -0.781 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -5.652 10.624 -1.722 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -8.498 11.297 -1.109 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -9.544 13.643 -1.400 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -4.200 14.049 -0.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 -8.608 16.297 -1.554 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 -4.352 16.494 -1.183 1.00 0.00 H new ATOM 0 HH2 TRP A 48 -6.529 17.601 -1.478 1.00 0.00 H new ATOM 755 N ILE A 49 -4.107 8.817 0.380 1.00 0.00 N ATOM 756 CA ILE A 49 -3.503 7.521 0.171 1.00 0.00 C ATOM 757 C ILE A 49 -4.182 6.451 1.002 1.00 0.00 C ATOM 758 O ILE A 49 -4.679 5.488 0.458 1.00 0.00 O ATOM 759 CB ILE A 49 -1.991 7.545 0.455 1.00 0.00 C ATOM 760 CG1 ILE A 49 -1.279 8.346 -0.640 1.00 0.00 C ATOM 761 CG2 ILE A 49 -1.427 6.127 0.556 1.00 0.00 C ATOM 762 CD1 ILE A 49 0.209 8.459 -0.447 1.00 0.00 C ATOM 0 H ILE A 49 -3.459 9.540 0.693 1.00 0.00 H new ATOM 0 HA ILE A 49 -3.643 7.274 -0.881 1.00 0.00 H new ATOM 0 HB ILE A 49 -1.819 8.029 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -1.475 7.877 -1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -1.707 9.348 -0.679 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -0.357 6.175 0.757 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -1.925 5.594 1.366 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -1.597 5.600 -0.383 1.00 0.00 H new ATOM 0 HD11 ILE A 49 0.639 9.040 -1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 49 0.416 8.956 0.501 1.00 0.00 H new ATOM 0 HD13 ILE A 49 0.651 7.463 -0.439 1.00 0.00 H new ATOM 774 N LYS A 50 -4.239 6.645 2.312 1.00 0.00 N ATOM 775 CA LYS A 50 -4.865 5.670 3.192 1.00 0.00 C ATOM 776 C LYS A 50 -6.357 5.591 2.953 1.00 0.00 C ATOM 777 O LYS A 50 -6.960 4.538 3.145 1.00 0.00 O ATOM 778 CB LYS A 50 -4.565 5.971 4.662 1.00 0.00 C ATOM 779 CG LYS A 50 -3.332 5.258 5.190 1.00 0.00 C ATOM 780 CD LYS A 50 -3.588 3.776 5.403 1.00 0.00 C ATOM 781 CE LYS A 50 -2.308 3.033 5.750 1.00 0.00 C ATOM 782 NZ LYS A 50 -1.622 3.608 6.939 1.00 0.00 N ATOM 0 H LYS A 50 -3.861 7.465 2.787 1.00 0.00 H new ATOM 0 HA LYS A 50 -4.435 4.697 2.956 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -4.433 7.046 4.784 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -5.426 5.685 5.266 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -2.508 5.388 4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -3.024 5.713 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.315 3.643 6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -4.025 3.348 4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.540 1.985 5.939 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.632 3.061 4.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.854 2.973 7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -1.227 4.539 6.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -2.305 3.715 7.716 1.00 0.00 H new ATOM 796 N TYR A 51 -6.956 6.697 2.524 1.00 0.00 N ATOM 797 CA TYR A 51 -8.383 6.710 2.226 1.00 0.00 C ATOM 798 C TYR A 51 -8.697 5.713 1.109 1.00 0.00 C ATOM 799 O TYR A 51 -9.576 4.863 1.248 1.00 0.00 O ATOM 800 CB TYR A 51 -8.839 8.118 1.825 1.00 0.00 C ATOM 801 CG TYR A 51 -10.334 8.254 1.636 1.00 0.00 C ATOM 802 CD1 TYR A 51 -11.182 8.369 2.731 1.00 0.00 C ATOM 803 CD2 TYR A 51 -10.898 8.271 0.366 1.00 0.00 C ATOM 804 CE1 TYR A 51 -12.547 8.496 2.566 1.00 0.00 C ATOM 805 CE2 TYR A 51 -12.262 8.399 0.193 1.00 0.00 C ATOM 806 CZ TYR A 51 -13.081 8.510 1.297 1.00 0.00 C ATOM 807 OH TYR A 51 -14.443 8.635 1.127 1.00 0.00 O ATOM 0 H TYR A 51 -6.481 7.587 2.376 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.926 6.416 3.124 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.515 8.824 2.589 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.340 8.400 0.898 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.766 8.359 3.728 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.259 8.183 -0.500 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -13.192 8.584 3.428 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -12.685 8.412 -0.801 1.00 0.00 H new ATOM 0 HH TYR A 51 -14.655 8.628 0.170 1.00 0.00 H new ATOM 817 N PHE A 52 -7.967 5.820 0.006 1.00 0.00 N ATOM 818 CA PHE A 52 -8.137 4.898 -1.115 1.00 0.00 C ATOM 819 C PHE A 52 -7.520 3.523 -0.810 1.00 0.00 C ATOM 820 O PHE A 52 -8.028 2.489 -1.258 1.00 0.00 O ATOM 821 CB PHE A 52 -7.515 5.474 -2.394 1.00 0.00 C ATOM 822 CG PHE A 52 -8.108 6.786 -2.831 1.00 0.00 C ATOM 823 CD1 PHE A 52 -7.303 7.895 -3.033 1.00 0.00 C ATOM 824 CD2 PHE A 52 -9.473 6.909 -3.038 1.00 0.00 C ATOM 825 CE1 PHE A 52 -7.845 9.100 -3.434 1.00 0.00 C ATOM 826 CE2 PHE A 52 -10.021 8.111 -3.439 1.00 0.00 C ATOM 827 CZ PHE A 52 -9.207 9.209 -3.637 1.00 0.00 C ATOM 0 H PHE A 52 -7.253 6.534 -0.138 1.00 0.00 H new ATOM 0 HA PHE A 52 -9.208 4.768 -1.268 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -6.445 5.606 -2.236 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.631 4.749 -3.200 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.238 7.816 -2.875 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -10.115 6.055 -2.884 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -7.205 9.956 -3.589 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -11.086 8.193 -3.598 1.00 0.00 H new ATOM 0 HZ PHE A 52 -9.634 10.150 -3.950 1.00 0.00 H new ATOM 837 N ASP A 53 -6.436 3.529 -0.050 1.00 0.00 N ATOM 838 CA ASP A 53 -5.679 2.310 0.280 1.00 0.00 C ATOM 839 C ASP A 53 -6.505 1.323 1.090 1.00 0.00 C ATOM 840 O ASP A 53 -6.612 0.162 0.715 1.00 0.00 O ATOM 841 CB ASP A 53 -4.407 2.675 1.047 1.00 0.00 C ATOM 842 CG ASP A 53 -3.418 1.539 1.162 1.00 0.00 C ATOM 843 OD1 ASP A 53 -2.797 1.397 2.238 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.223 0.802 0.168 1.00 0.00 O ATOM 0 H ASP A 53 -6.047 4.377 0.362 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.417 1.825 -0.660 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -3.924 3.517 0.551 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -4.680 3.009 2.048 1.00 0.00 H new ATOM 849 N LYS A 54 -7.133 1.809 2.172 1.00 0.00 N ATOM 850 CA LYS A 54 -7.927 0.960 3.098 1.00 0.00 C ATOM 851 C LYS A 54 -8.951 0.082 2.375 1.00 0.00 C ATOM 852 O LYS A 54 -9.400 -0.931 2.912 1.00 0.00 O ATOM 853 CB LYS A 54 -8.671 1.827 4.112 1.00 0.00 C ATOM 854 CG LYS A 54 -7.815 2.380 5.239 1.00 0.00 C ATOM 855 CD LYS A 54 -8.608 3.359 6.102 1.00 0.00 C ATOM 856 CE LYS A 54 -9.926 2.749 6.582 1.00 0.00 C ATOM 857 NZ LYS A 54 -10.719 3.694 7.409 1.00 0.00 N ATOM 0 H LYS A 54 -7.110 2.794 2.436 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.209 0.308 3.596 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.132 2.662 3.584 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.479 1.239 4.546 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -7.448 1.560 5.857 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -6.941 2.882 4.824 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.008 3.654 6.963 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -8.813 4.265 5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.517 2.442 5.719 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.717 1.850 7.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.602 3.235 7.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.168 3.968 8.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.943 4.542 6.849 1.00 0.00 H new ATOM 871 N ARG A 55 -9.319 0.478 1.178 1.00 0.00 N ATOM 872 CA ARG A 55 -10.305 -0.245 0.408 1.00 0.00 C ATOM 873 C ARG A 55 -9.766 -1.609 -0.051 1.00 0.00 C ATOM 874 O ARG A 55 -10.418 -2.632 0.131 1.00 0.00 O ATOM 875 CB ARG A 55 -10.733 0.595 -0.794 1.00 0.00 C ATOM 876 CG ARG A 55 -11.955 0.069 -1.520 1.00 0.00 C ATOM 877 CD ARG A 55 -12.375 1.015 -2.629 1.00 0.00 C ATOM 878 NE ARG A 55 -13.652 0.631 -3.225 1.00 0.00 N ATOM 879 CZ ARG A 55 -14.477 1.479 -3.839 1.00 0.00 C ATOM 880 NH1 ARG A 55 -14.143 2.758 -3.968 1.00 0.00 N ATOM 881 NH2 ARG A 55 -15.628 1.048 -4.333 1.00 0.00 N ATOM 0 H ARG A 55 -8.946 1.305 0.713 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.171 -0.432 1.043 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.934 1.612 -0.458 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.903 0.650 -1.498 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.739 -0.914 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -12.776 -0.057 -0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -12.451 2.027 -2.232 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.606 1.032 -3.401 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.930 -0.349 -3.168 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -13.254 3.093 -3.597 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.776 3.405 -4.438 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.885 0.065 -4.244 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.257 1.699 -4.802 1.00 0.00 H new ATOM 895 N ARG A 56 -8.581 -1.614 -0.638 1.00 0.00 N ATOM 896 CA ARG A 56 -7.998 -2.852 -1.168 1.00 0.00 C ATOM 897 C ARG A 56 -6.837 -3.365 -0.306 1.00 0.00 C ATOM 898 O ARG A 56 -6.455 -4.534 -0.405 1.00 0.00 O ATOM 899 CB ARG A 56 -7.509 -2.621 -2.601 1.00 0.00 C ATOM 900 CG ARG A 56 -7.024 -3.877 -3.314 1.00 0.00 C ATOM 901 CD ARG A 56 -8.159 -4.858 -3.559 1.00 0.00 C ATOM 902 NE ARG A 56 -9.181 -4.308 -4.457 1.00 0.00 N ATOM 903 CZ ARG A 56 -9.842 -5.025 -5.372 1.00 0.00 C ATOM 904 NH1 ARG A 56 -9.603 -6.328 -5.500 1.00 0.00 N ATOM 905 NH2 ARG A 56 -10.744 -4.442 -6.154 1.00 0.00 N ATOM 0 H ARG A 56 -8.001 -0.784 -0.763 1.00 0.00 H new ATOM 0 HA ARG A 56 -8.779 -3.612 -1.153 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -8.319 -2.179 -3.181 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.698 -1.893 -2.582 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.569 -3.602 -4.265 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.249 -4.358 -2.717 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -7.757 -5.776 -3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.619 -5.124 -2.607 1.00 0.00 H new ATOM 0 HE ARG A 56 -9.401 -3.315 -4.378 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.915 -6.782 -4.899 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.108 -6.873 -6.199 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -10.934 -3.445 -6.057 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -11.246 -4.992 -6.851 1.00 0.00 H new ATOM 919 N ASP A 57 -6.292 -2.493 0.531 1.00 0.00 N ATOM 920 CA ASP A 57 -5.081 -2.794 1.307 1.00 0.00 C ATOM 921 C ASP A 57 -5.138 -4.079 2.099 1.00 0.00 C ATOM 922 O ASP A 57 -6.168 -4.458 2.650 1.00 0.00 O ATOM 923 CB ASP A 57 -4.697 -1.659 2.236 1.00 0.00 C ATOM 924 CG ASP A 57 -3.492 -2.032 3.067 1.00 0.00 C ATOM 925 OD1 ASP A 57 -3.616 -2.104 4.299 1.00 0.00 O ATOM 926 OD2 ASP A 57 -2.412 -2.307 2.472 1.00 0.00 O ATOM 0 H ASP A 57 -6.669 -1.560 0.696 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.316 -2.923 0.541 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.480 -0.764 1.654 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.535 -1.418 2.890 1.00 0.00 H new ATOM 931 N TYR A 58 -4.019 -4.775 2.072 1.00 0.00 N ATOM 932 CA TYR A 58 -3.801 -5.952 2.868 1.00 0.00 C ATOM 933 C TYR A 58 -2.587 -5.755 3.796 1.00 0.00 C ATOM 934 O TYR A 58 -2.616 -6.103 4.973 1.00 0.00 O ATOM 935 CB TYR A 58 -3.584 -7.166 1.973 1.00 0.00 C ATOM 936 CG TYR A 58 -3.285 -8.433 2.739 1.00 0.00 C ATOM 937 CD1 TYR A 58 -2.123 -9.140 2.505 1.00 0.00 C ATOM 938 CD2 TYR A 58 -4.152 -8.904 3.717 1.00 0.00 C ATOM 939 CE1 TYR A 58 -1.825 -10.285 3.214 1.00 0.00 C ATOM 940 CE2 TYR A 58 -3.866 -10.051 4.432 1.00 0.00 C ATOM 941 CZ TYR A 58 -2.698 -10.738 4.177 1.00 0.00 C ATOM 942 OH TYR A 58 -2.399 -11.881 4.893 1.00 0.00 O ATOM 0 H TYR A 58 -3.224 -4.528 1.482 1.00 0.00 H new ATOM 0 HA TYR A 58 -4.686 -6.122 3.481 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.474 -7.321 1.363 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -2.760 -6.961 1.289 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -1.433 -8.790 1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.065 -8.364 3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.911 -10.824 3.014 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -4.553 -10.407 5.186 1.00 0.00 H new ATOM 0 HH TYR A 58 -3.118 -12.063 5.534 1.00 0.00 H new ATOM 952 N LEU A 59 -1.523 -5.193 3.226 1.00 0.00 N ATOM 953 CA LEU A 59 -0.231 -5.046 3.913 1.00 0.00 C ATOM 954 C LEU A 59 -0.163 -3.883 4.913 1.00 0.00 C ATOM 955 O LEU A 59 0.442 -4.019 5.977 1.00 0.00 O ATOM 956 CB LEU A 59 0.909 -4.897 2.892 1.00 0.00 C ATOM 957 CG LEU A 59 1.529 -6.188 2.337 1.00 0.00 C ATOM 958 CD1 LEU A 59 2.061 -7.036 3.461 1.00 0.00 C ATOM 959 CD2 LEU A 59 0.540 -6.978 1.494 1.00 0.00 C ATOM 0 H LEU A 59 -1.527 -4.825 2.275 1.00 0.00 H new ATOM 0 HA LEU A 59 -0.118 -5.961 4.495 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.535 -4.314 2.051 1.00 0.00 H new ATOM 0 HB3 LEU A 59 1.704 -4.313 3.356 1.00 0.00 H new ATOM 0 HG LEU A 59 2.354 -5.903 1.685 1.00 0.00 H new ATOM 0 HD11 LEU A 59 2.498 -7.948 3.054 1.00 0.00 H new ATOM 0 HD12 LEU A 59 2.824 -6.480 4.006 1.00 0.00 H new ATOM 0 HD13 LEU A 59 1.247 -7.295 4.138 1.00 0.00 H new ATOM 0 HD21 LEU A 59 1.020 -7.883 1.122 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -0.322 -7.249 2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 59 0.212 -6.369 0.652 1.00 0.00 H new ATOM 971 N LYS A 60 -0.750 -2.756 4.568 1.00 0.00 N ATOM 972 CA LYS A 60 -0.663 -1.550 5.412 1.00 0.00 C ATOM 973 C LYS A 60 -1.310 -1.742 6.777 1.00 0.00 C ATOM 974 O LYS A 60 -0.967 -1.036 7.731 1.00 0.00 O ATOM 975 CB LYS A 60 -1.225 -0.321 4.701 1.00 0.00 C ATOM 976 CG LYS A 60 -0.164 0.611 4.110 1.00 0.00 C ATOM 977 CD LYS A 60 0.811 -0.109 3.174 1.00 0.00 C ATOM 978 CE LYS A 60 0.102 -0.791 2.007 1.00 0.00 C ATOM 979 NZ LYS A 60 -0.728 0.149 1.220 1.00 0.00 N ATOM 0 H LYS A 60 -1.295 -2.635 3.714 1.00 0.00 H new ATOM 0 HA LYS A 60 0.399 -1.377 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -1.887 -0.651 3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -1.835 0.244 5.406 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -0.658 1.414 3.563 1.00 0.00 H new ATOM 0 HG3 LYS A 60 0.396 1.076 4.921 1.00 0.00 H new ATOM 0 HD2 LYS A 60 1.535 0.608 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 60 1.371 -0.853 3.740 1.00 0.00 H new ATOM 0 HE2 LYS A 60 0.844 -1.250 1.354 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -0.528 -1.595 2.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -1.161 -0.356 0.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -1.476 0.543 1.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -0.131 0.921 0.860 1.00 0.00 H new ATOM 993 N PHE A 61 -2.253 -2.678 6.872 1.00 0.00 N ATOM 994 CA PHE A 61 -2.901 -3.008 8.150 1.00 0.00 C ATOM 995 C PHE A 61 -1.881 -3.369 9.237 1.00 0.00 C ATOM 996 O PHE A 61 -2.206 -3.372 10.425 1.00 0.00 O ATOM 997 CB PHE A 61 -3.904 -4.143 7.980 1.00 0.00 C ATOM 998 CG PHE A 61 -5.161 -3.729 7.288 1.00 0.00 C ATOM 999 CD1 PHE A 61 -5.450 -4.182 6.018 1.00 0.00 C ATOM 1000 CD2 PHE A 61 -6.059 -2.879 7.914 1.00 0.00 C ATOM 1001 CE1 PHE A 61 -6.615 -3.796 5.386 1.00 0.00 C ATOM 1002 CE2 PHE A 61 -7.221 -2.492 7.285 1.00 0.00 C ATOM 1003 CZ PHE A 61 -7.500 -2.950 6.019 1.00 0.00 C ATOM 0 H PHE A 61 -2.589 -3.225 6.080 1.00 0.00 H new ATOM 0 HA PHE A 61 -3.432 -2.112 8.472 1.00 0.00 H new ATOM 0 HB2 PHE A 61 -3.436 -4.949 7.415 1.00 0.00 H new ATOM 0 HB3 PHE A 61 -4.155 -4.546 8.961 1.00 0.00 H new ATOM 0 HD1 PHE A 61 -4.760 -4.843 5.514 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -5.845 -2.515 8.908 1.00 0.00 H new ATOM 0 HE1 PHE A 61 -6.834 -4.158 4.392 1.00 0.00 H new ATOM 0 HE2 PHE A 61 -7.912 -1.830 7.785 1.00 0.00 H new ATOM 0 HZ PHE A 61 -8.410 -2.648 5.522 1.00 0.00 H new