USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 317 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 15 GLN : amide:sc= -0.0682 X(o=-0.43,f=-0.42) USER MOD Set 1.2: A 31 TYR OH : rot 110:sc= -0.362 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= -0.0448 (180deg=-0.308) USER MOD Single : A 22 ASN : amide:sc= -2.03! C(o=-2!,f=-3.1!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.57 K(o=-1.6,f=-0.05) USER MOD Single : A 29 CYS SG : rot -96:sc= -0.311 USER MOD Single : A 32 GLN : amide:sc= -0.112 K(o=-0.11,f=-0.78) USER MOD Single : A 33 GLN : amide:sc=-0.00789 X(o=-0.0079,f=-0.42) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 12.895 -4.858 5.229 1.00 0.00 N ATOM 106 CA ARG A 6 11.761 -5.677 4.827 1.00 0.00 C ATOM 107 C ARG A 6 10.717 -5.738 5.939 1.00 0.00 C ATOM 108 O ARG A 6 9.545 -5.984 5.684 1.00 0.00 O ATOM 109 CB ARG A 6 12.230 -7.085 4.460 1.00 0.00 C ATOM 110 CG ARG A 6 11.140 -7.948 3.849 1.00 0.00 C ATOM 111 CD ARG A 6 11.664 -9.322 3.463 1.00 0.00 C ATOM 112 NE ARG A 6 10.627 -10.151 2.851 1.00 0.00 N ATOM 113 CZ ARG A 6 10.814 -11.409 2.455 1.00 0.00 C ATOM 114 NH1 ARG A 6 11.998 -11.995 2.600 1.00 0.00 N ATOM 115 NH2 ARG A 6 9.810 -12.082 1.912 1.00 0.00 N ATOM 0 HA ARG A 6 11.300 -5.221 3.951 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.060 -7.011 3.757 1.00 0.00 H new ATOM 0 HB3 ARG A 6 12.612 -7.576 5.355 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.320 -8.057 4.559 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.734 -7.452 2.967 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.496 -9.211 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.053 -9.824 4.349 1.00 0.00 H new ATOM 0 HE ARG A 6 9.703 -9.741 2.719 1.00 0.00 H new ATOM 0 HH11 ARG A 6 12.774 -11.481 3.018 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.131 -12.959 2.294 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.899 -11.636 1.799 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.948 -13.046 1.607 1.00 0.00 H new ATOM 129 N ASP A 7 11.156 -5.494 7.167 1.00 0.00 N ATOM 130 CA ASP A 7 10.265 -5.483 8.322 1.00 0.00 C ATOM 131 C ASP A 7 9.164 -4.442 8.142 1.00 0.00 C ATOM 132 O ASP A 7 7.975 -4.779 8.040 1.00 0.00 O ATOM 133 CB ASP A 7 11.060 -5.180 9.594 1.00 0.00 C ATOM 134 CG ASP A 7 12.163 -6.184 9.840 1.00 0.00 C ATOM 135 OD1 ASP A 7 13.212 -6.090 9.175 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.984 -7.074 10.699 1.00 0.00 O ATOM 0 H ASP A 7 12.132 -5.299 7.391 1.00 0.00 H new ATOM 0 HA ASP A 7 9.804 -6.467 8.411 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.492 -4.182 9.520 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.383 -5.172 10.448 1.00 0.00 H new ATOM 141 N ARG A 8 9.565 -3.177 8.073 1.00 0.00 N ATOM 142 CA ARG A 8 8.614 -2.085 7.912 1.00 0.00 C ATOM 143 C ARG A 8 7.944 -2.151 6.548 1.00 0.00 C ATOM 144 O ARG A 8 6.806 -1.728 6.394 1.00 0.00 O ATOM 145 CB ARG A 8 9.294 -0.727 8.105 1.00 0.00 C ATOM 146 CG ARG A 8 10.525 -0.515 7.233 1.00 0.00 C ATOM 147 CD ARG A 8 11.059 0.902 7.355 1.00 0.00 C ATOM 148 NE ARG A 8 11.170 1.336 8.748 1.00 0.00 N ATOM 149 CZ ARG A 8 12.321 1.605 9.364 1.00 0.00 C ATOM 150 NH1 ARG A 8 13.476 1.452 8.727 1.00 0.00 N ATOM 151 NH2 ARG A 8 12.314 2.040 10.617 1.00 0.00 N ATOM 0 H ARG A 8 10.540 -2.884 8.126 1.00 0.00 H new ATOM 0 HA ARG A 8 7.849 -2.195 8.681 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.572 0.062 7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.581 -0.623 9.151 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.302 -1.223 7.521 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.275 -0.722 6.193 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.038 0.961 6.879 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.401 1.583 6.816 1.00 0.00 H new ATOM 0 HE ARG A 8 10.308 1.440 9.284 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.486 1.127 7.760 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.353 1.660 9.204 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.429 2.168 11.107 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.194 2.246 11.090 1.00 0.00 H new ATOM 165 N LEU A 9 8.645 -2.700 5.565 1.00 0.00 N ATOM 166 CA LEU A 9 8.099 -2.830 4.220 1.00 0.00 C ATOM 167 C LEU A 9 7.008 -3.896 4.162 1.00 0.00 C ATOM 168 O LEU A 9 6.013 -3.730 3.461 1.00 0.00 O ATOM 169 CB LEU A 9 9.208 -3.149 3.221 1.00 0.00 C ATOM 170 CG LEU A 9 10.131 -1.976 2.895 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.273 -2.435 2.001 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.340 -0.862 2.234 1.00 0.00 C ATOM 0 H LEU A 9 9.592 -3.062 5.673 1.00 0.00 H new ATOM 0 HA LEU A 9 7.648 -1.875 3.951 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.809 -3.968 3.616 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.754 -3.504 2.296 1.00 0.00 H new ATOM 0 HG LEU A 9 10.559 -1.592 3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.922 -1.589 1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 9 11.847 -3.208 2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.869 -2.838 1.072 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.005 -0.030 2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.891 -1.232 1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.555 -0.523 2.910 1.00 0.00 H new ATOM 184 N GLU A 10 7.195 -4.981 4.900 1.00 0.00 N ATOM 185 CA GLU A 10 6.179 -6.023 5.003 1.00 0.00 C ATOM 186 C GLU A 10 4.901 -5.433 5.582 1.00 0.00 C ATOM 187 O GLU A 10 3.793 -5.735 5.130 1.00 0.00 O ATOM 188 CB GLU A 10 6.668 -7.158 5.902 1.00 0.00 C ATOM 189 CG GLU A 10 5.706 -8.332 5.976 1.00 0.00 C ATOM 190 CD GLU A 10 5.949 -9.206 7.188 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.124 -9.454 7.530 1.00 0.00 O ATOM 192 OE2 GLU A 10 4.956 -9.646 7.807 1.00 0.00 O ATOM 0 H GLU A 10 8.042 -5.164 5.438 1.00 0.00 H new ATOM 0 HA GLU A 10 5.983 -6.421 4.007 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.632 -7.511 5.535 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.832 -6.769 6.907 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.683 -7.958 6.001 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.803 -8.934 5.073 1.00 0.00 H new ATOM 199 N ARG A 11 5.076 -4.557 6.559 1.00 0.00 N ATOM 200 CA ARG A 11 3.955 -3.912 7.216 1.00 0.00 C ATOM 201 C ARG A 11 3.385 -2.848 6.305 1.00 0.00 C ATOM 202 O ARG A 11 2.175 -2.687 6.212 1.00 0.00 O ATOM 203 CB ARG A 11 4.377 -3.292 8.547 1.00 0.00 C ATOM 204 CG ARG A 11 4.848 -4.304 9.579 1.00 0.00 C ATOM 205 CD ARG A 11 5.105 -3.641 10.923 1.00 0.00 C ATOM 206 NE ARG A 11 3.891 -3.036 11.475 1.00 0.00 N ATOM 207 CZ ARG A 11 3.771 -1.744 11.800 1.00 0.00 C ATOM 208 NH1 ARG A 11 4.806 -0.918 11.679 1.00 0.00 N ATOM 209 NH2 ARG A 11 2.616 -1.292 12.269 1.00 0.00 N ATOM 0 H ARG A 11 5.990 -4.277 6.915 1.00 0.00 H new ATOM 0 HA ARG A 11 3.194 -4.664 7.424 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.178 -2.575 8.365 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.536 -2.733 8.958 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.097 -5.086 9.694 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.760 -4.787 9.229 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.493 -4.380 11.624 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.873 -2.876 10.809 1.00 0.00 H new ATOM 0 HE ARG A 11 3.083 -3.640 11.622 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.701 -1.268 11.336 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.705 0.066 11.929 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.827 -1.928 12.380 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.517 -0.308 12.519 1.00 0.00 H new ATOM 223 N ALA A 12 4.277 -2.135 5.623 1.00 0.00 N ATOM 224 CA ALA A 12 3.888 -1.130 4.650 1.00 0.00 C ATOM 225 C ALA A 12 3.060 -1.747 3.539 1.00 0.00 C ATOM 226 O ALA A 12 2.218 -1.087 2.947 1.00 0.00 O ATOM 227 CB ALA A 12 5.114 -0.447 4.059 1.00 0.00 C ATOM 0 H ALA A 12 5.286 -2.240 5.732 1.00 0.00 H new ATOM 0 HA ALA A 12 3.284 -0.384 5.166 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.799 0.302 3.333 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.681 0.036 4.855 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.742 -1.189 3.566 1.00 0.00 H new ATOM 233 N GLN A 13 3.295 -3.022 3.259 1.00 0.00 N ATOM 234 CA GLN A 13 2.537 -3.703 2.222 1.00 0.00 C ATOM 235 C GLN A 13 1.105 -3.941 2.691 1.00 0.00 C ATOM 236 O GLN A 13 0.148 -3.673 1.967 1.00 0.00 O ATOM 237 CB GLN A 13 3.198 -5.025 1.831 1.00 0.00 C ATOM 238 CG GLN A 13 2.538 -5.694 0.636 1.00 0.00 C ATOM 239 CD GLN A 13 3.228 -6.976 0.219 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.142 -6.965 -0.607 1.00 0.00 O ATOM 241 NE2 GLN A 13 2.803 -8.090 0.790 1.00 0.00 N ATOM 0 H GLN A 13 3.994 -3.597 3.728 1.00 0.00 H new ATOM 0 HA GLN A 13 2.520 -3.065 1.338 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.249 -4.845 1.604 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.168 -5.705 2.682 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.497 -5.910 0.877 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.533 -5.000 -0.205 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.043 -8.057 1.470 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.235 -8.983 0.551 1.00 0.00 H new ATOM 250 N SER A 14 0.967 -4.419 3.923 1.00 0.00 N ATOM 251 CA SER A 14 -0.343 -4.657 4.506 1.00 0.00 C ATOM 252 C SER A 14 -1.045 -3.331 4.799 1.00 0.00 C ATOM 253 O SER A 14 -2.253 -3.187 4.588 1.00 0.00 O ATOM 254 CB SER A 14 -0.190 -5.472 5.792 1.00 0.00 C ATOM 255 OG SER A 14 0.604 -6.629 5.569 1.00 0.00 O ATOM 0 H SER A 14 1.749 -4.649 4.536 1.00 0.00 H new ATOM 0 HA SER A 14 -0.952 -5.217 3.797 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.268 -4.855 6.565 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.173 -5.766 6.160 1.00 0.00 H new ATOM 0 HG SER A 14 0.689 -7.133 6.405 1.00 0.00 H new ATOM 261 N GLN A 15 -0.268 -2.366 5.276 1.00 0.00 N ATOM 262 CA GLN A 15 -0.779 -1.046 5.610 1.00 0.00 C ATOM 263 C GLN A 15 -1.171 -0.308 4.337 1.00 0.00 C ATOM 264 O GLN A 15 -2.224 0.311 4.276 1.00 0.00 O ATOM 265 CB GLN A 15 0.285 -0.268 6.396 1.00 0.00 C ATOM 266 CG GLN A 15 -0.276 0.670 7.457 1.00 0.00 C ATOM 267 CD GLN A 15 -0.859 1.953 6.897 1.00 0.00 C ATOM 268 OE1 GLN A 15 -2.043 2.027 6.577 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.030 2.978 6.793 1.00 0.00 N ATOM 0 H GLN A 15 0.732 -2.478 5.441 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.667 -1.141 6.235 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.957 -0.979 6.876 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.884 0.313 5.695 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.049 0.146 8.019 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.516 0.920 8.162 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.946 2.874 7.070 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.367 3.872 6.436 1.00 0.00 H new ATOM 278 N GLY A 16 -0.326 -0.403 3.316 1.00 0.00 N ATOM 279 CA GLY A 16 -0.625 0.208 2.032 1.00 0.00 C ATOM 280 C GLY A 16 -1.895 -0.342 1.425 1.00 0.00 C ATOM 281 O GLY A 16 -2.669 0.395 0.810 1.00 0.00 O ATOM 0 H GLY A 16 0.566 -0.895 3.355 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.721 1.287 2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.207 0.039 1.348 1.00 0.00 H new ATOM 285 N TYR A 17 -2.112 -1.641 1.605 1.00 0.00 N ATOM 286 CA TYR A 17 -3.345 -2.274 1.173 1.00 0.00 C ATOM 287 C TYR A 17 -4.535 -1.561 1.804 1.00 0.00 C ATOM 288 O TYR A 17 -5.432 -1.088 1.109 1.00 0.00 O ATOM 289 CB TYR A 17 -3.346 -3.756 1.567 1.00 0.00 C ATOM 290 CG TYR A 17 -4.504 -4.555 1.003 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.778 -4.475 1.562 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.318 -5.398 -0.084 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.828 -5.210 1.051 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.365 -6.140 -0.599 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.617 -6.043 -0.027 1.00 0.00 C ATOM 296 OH TYR A 17 -7.664 -6.778 -0.535 1.00 0.00 O ATOM 0 H TYR A 17 -1.446 -2.274 2.048 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.421 -2.204 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.412 -4.208 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.365 -3.830 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.946 -3.827 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.340 -5.476 -0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.810 -5.133 1.493 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.204 -6.792 -1.445 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.350 -7.313 -1.294 1.00 0.00 H new ATOM 306 N LYS A 18 -4.518 -1.450 3.125 1.00 0.00 N ATOM 307 CA LYS A 18 -5.606 -0.802 3.837 1.00 0.00 C ATOM 308 C LYS A 18 -5.637 0.686 3.517 1.00 0.00 C ATOM 309 O LYS A 18 -6.695 1.301 3.514 1.00 0.00 O ATOM 310 CB LYS A 18 -5.480 -1.006 5.345 1.00 0.00 C ATOM 311 CG LYS A 18 -6.784 -0.775 6.094 1.00 0.00 C ATOM 312 CD LYS A 18 -7.831 -1.806 5.699 1.00 0.00 C ATOM 313 CE LYS A 18 -9.082 -1.701 6.555 1.00 0.00 C ATOM 314 NZ LYS A 18 -8.805 -1.987 7.987 1.00 0.00 N ATOM 0 H LYS A 18 -3.767 -1.798 3.721 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.539 -1.259 3.507 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.132 -2.020 5.540 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.720 -0.328 5.734 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.605 -0.827 7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.157 0.227 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.096 -1.670 4.651 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.409 -2.807 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.502 -0.700 6.460 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.833 -2.399 6.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.700 -2.172 8.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.189 -2.822 8.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.332 -1.168 8.419 1.00 0.00 H new ATOM 328 N ALA A 19 -4.471 1.256 3.238 1.00 0.00 N ATOM 329 CA ALA A 19 -4.362 2.662 2.864 1.00 0.00 C ATOM 330 C ALA A 19 -5.025 2.922 1.517 1.00 0.00 C ATOM 331 O ALA A 19 -5.294 4.062 1.157 1.00 0.00 O ATOM 332 CB ALA A 19 -2.908 3.099 2.835 1.00 0.00 C ATOM 0 H ALA A 19 -3.579 0.761 3.264 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.884 3.251 3.618 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.850 4.150 2.554 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.467 2.962 3.823 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.362 2.498 2.108 1.00 0.00 H new ATOM 338 N GLY A 20 -5.275 1.868 0.766 1.00 0.00 N ATOM 339 CA GLY A 20 -6.057 2.005 -0.442 1.00 0.00 C ATOM 340 C GLY A 20 -7.511 2.303 -0.133 1.00 0.00 C ATOM 341 O GLY A 20 -8.175 3.039 -0.862 1.00 0.00 O ATOM 0 H GLY A 20 -4.953 0.922 0.968 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.643 2.805 -1.056 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.989 1.087 -1.027 1.00 0.00 H new ATOM 345 N LEU A 21 -7.996 1.735 0.964 1.00 0.00 N ATOM 346 CA LEU A 21 -9.373 1.942 1.396 1.00 0.00 C ATOM 347 C LEU A 21 -9.447 3.115 2.370 1.00 0.00 C ATOM 348 O LEU A 21 -10.352 3.949 2.306 1.00 0.00 O ATOM 349 CB LEU A 21 -9.930 0.686 2.092 1.00 0.00 C ATOM 350 CG LEU A 21 -9.890 -0.630 1.296 1.00 0.00 C ATOM 351 CD1 LEU A 21 -10.281 -0.417 -0.155 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.523 -1.286 1.395 1.00 0.00 C ATOM 0 H LEU A 21 -7.453 1.124 1.574 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.970 2.153 0.509 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.375 0.538 3.019 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.966 0.883 2.368 1.00 0.00 H new ATOM 0 HG LEU A 21 -10.624 -1.302 1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.241 -1.368 -0.686 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -11.293 -0.016 -0.204 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.589 0.286 -0.619 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.523 -2.214 0.823 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -7.766 -0.612 0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.298 -1.503 2.439 1.00 0.00 H new ATOM 364 N ASN A 22 -8.478 3.165 3.268 1.00 0.00 N ATOM 365 CA ASN A 22 -8.464 4.132 4.354 1.00 0.00 C ATOM 366 C ASN A 22 -7.644 5.366 4.022 1.00 0.00 C ATOM 367 O ASN A 22 -8.041 6.488 4.336 1.00 0.00 O ATOM 368 CB ASN A 22 -7.892 3.490 5.613 1.00 0.00 C ATOM 369 CG ASN A 22 -8.901 2.662 6.386 1.00 0.00 C ATOM 370 OD1 ASN A 22 -8.550 1.648 6.987 1.00 0.00 O ATOM 371 ND2 ASN A 22 -10.152 3.092 6.403 1.00 0.00 N ATOM 0 H ASN A 22 -7.676 2.535 3.265 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.496 4.444 4.513 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.050 2.856 5.337 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.502 4.272 6.264 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -10.861 2.578 6.926 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.408 3.937 5.893 1.00 0.00 H new ATOM 378 N GLY A 23 -6.494 5.163 3.400 1.00 0.00 N ATOM 379 CA GLY A 23 -5.601 6.273 3.134 1.00 0.00 C ATOM 380 C GLY A 23 -6.077 7.092 1.961 1.00 0.00 C ATOM 381 O GLY A 23 -5.800 8.292 1.879 1.00 0.00 O ATOM 0 H GLY A 23 -6.163 4.255 3.075 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.532 6.907 4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.598 5.896 2.933 1.00 0.00 H new ATOM 385 N ARG A 24 -6.810 6.423 1.074 1.00 0.00 N ATOM 386 CA ARG A 24 -7.374 7.024 -0.139 1.00 0.00 C ATOM 387 C ARG A 24 -6.294 7.429 -1.149 1.00 0.00 C ATOM 388 O ARG A 24 -6.330 7.011 -2.306 1.00 0.00 O ATOM 389 CB ARG A 24 -8.267 8.218 0.218 1.00 0.00 C ATOM 390 CG ARG A 24 -8.842 8.936 -0.990 1.00 0.00 C ATOM 391 CD ARG A 24 -9.823 10.022 -0.581 1.00 0.00 C ATOM 392 NE ARG A 24 -9.250 10.944 0.396 1.00 0.00 N ATOM 393 CZ ARG A 24 -8.734 12.133 0.093 1.00 0.00 C ATOM 394 NH1 ARG A 24 -8.744 12.566 -1.167 1.00 0.00 N ATOM 395 NH2 ARG A 24 -8.221 12.896 1.048 1.00 0.00 N ATOM 0 H ARG A 24 -7.034 5.433 1.176 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.984 6.261 -0.622 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.087 7.871 0.847 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.689 8.928 0.810 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.032 9.377 -1.571 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.344 8.216 -1.637 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.135 10.579 -1.465 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.718 9.562 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.245 10.658 1.375 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.148 11.986 -1.902 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -8.348 13.478 -1.396 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.222 12.572 2.015 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.826 13.807 0.816 1.00 0.00 H new ATOM 409 N SER A 25 -5.344 8.234 -0.714 1.00 0.00 N ATOM 410 CA SER A 25 -4.294 8.726 -1.588 1.00 0.00 C ATOM 411 C SER A 25 -2.977 7.985 -1.338 1.00 0.00 C ATOM 412 O SER A 25 -2.910 7.084 -0.498 1.00 0.00 O ATOM 413 CB SER A 25 -4.112 10.228 -1.369 1.00 0.00 C ATOM 414 OG SER A 25 -5.319 10.932 -1.624 1.00 0.00 O ATOM 0 H SER A 25 -5.277 8.564 0.249 1.00 0.00 H new ATOM 0 HA SER A 25 -4.585 8.544 -2.622 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.789 10.413 -0.344 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.324 10.601 -2.024 1.00 0.00 H new ATOM 0 HG SER A 25 -5.177 11.890 -1.475 1.00 0.00 H new ATOM 420 N GLN A 26 -1.930 8.385 -2.055 1.00 0.00 N ATOM 421 CA GLN A 26 -0.624 7.734 -1.958 1.00 0.00 C ATOM 422 C GLN A 26 0.243 8.530 -1.008 1.00 0.00 C ATOM 423 O GLN A 26 1.260 8.060 -0.506 1.00 0.00 O ATOM 424 CB GLN A 26 0.051 7.677 -3.325 1.00 0.00 C ATOM 425 CG GLN A 26 -0.872 7.225 -4.439 1.00 0.00 C ATOM 426 CD GLN A 26 -0.211 7.305 -5.795 1.00 0.00 C ATOM 427 OE1 GLN A 26 -0.282 8.326 -6.476 1.00 0.00 O ATOM 428 NE2 GLN A 26 0.436 6.227 -6.200 1.00 0.00 N ATOM 0 H GLN A 26 -1.960 9.163 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.758 6.715 -1.594 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.444 8.664 -3.568 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.903 6.999 -3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.190 6.199 -4.252 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.770 7.842 -4.437 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.471 5.400 -5.605 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.900 6.222 -7.108 1.00 0.00 H new ATOM 437 N GLU A 27 -0.202 9.752 -0.766 1.00 0.00 N ATOM 438 CA GLU A 27 0.468 10.681 0.125 1.00 0.00 C ATOM 439 C GLU A 27 0.351 10.231 1.581 1.00 0.00 C ATOM 440 O GLU A 27 0.852 10.890 2.491 1.00 0.00 O ATOM 441 CB GLU A 27 -0.140 12.068 -0.061 1.00 0.00 C ATOM 442 CG GLU A 27 0.714 13.003 -0.897 1.00 0.00 C ATOM 443 CD GLU A 27 1.113 12.402 -2.231 1.00 0.00 C ATOM 444 OE1 GLU A 27 0.302 12.451 -3.177 1.00 0.00 O ATOM 445 OE2 GLU A 27 2.243 11.883 -2.341 1.00 0.00 O ATOM 0 H GLU A 27 -1.050 10.130 -1.189 1.00 0.00 H new ATOM 0 HA GLU A 27 1.530 10.710 -0.121 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.118 11.966 -0.531 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.303 12.518 0.918 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.167 13.929 -1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.613 13.264 -0.338 1.00 0.00 H new ATOM 452 N ALA A 28 -0.312 9.101 1.788 1.00 0.00 N ATOM 453 CA ALA A 28 -0.437 8.508 3.109 1.00 0.00 C ATOM 454 C ALA A 28 0.697 7.522 3.362 1.00 0.00 C ATOM 455 O ALA A 28 0.579 6.630 4.203 1.00 0.00 O ATOM 456 CB ALA A 28 -1.783 7.811 3.246 1.00 0.00 C ATOM 0 H ALA A 28 -0.775 8.573 1.048 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.375 9.302 3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.865 7.371 4.240 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.584 8.536 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.865 7.027 2.494 1.00 0.00 H new ATOM 462 N CYS A 29 1.789 7.688 2.623 1.00 0.00 N ATOM 463 CA CYS A 29 2.962 6.835 2.764 1.00 0.00 C ATOM 464 C CYS A 29 4.080 7.570 3.509 1.00 0.00 C ATOM 465 O CYS A 29 4.871 8.300 2.905 1.00 0.00 O ATOM 466 CB CYS A 29 3.452 6.383 1.384 1.00 0.00 C ATOM 467 SG CYS A 29 4.963 5.384 1.421 1.00 0.00 S ATOM 0 H CYS A 29 1.885 8.414 1.913 1.00 0.00 H new ATOM 0 HA CYS A 29 2.683 5.957 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.662 5.808 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.628 7.264 0.767 1.00 0.00 H new ATOM 0 HG CYS A 29 5.993 6.148 1.209 1.00 0.00 H new ATOM 473 N PRO A 30 4.135 7.417 4.840 1.00 0.00 N ATOM 474 CA PRO A 30 5.164 8.033 5.673 1.00 0.00 C ATOM 475 C PRO A 30 6.375 7.128 5.911 1.00 0.00 C ATOM 476 O PRO A 30 7.254 7.455 6.709 1.00 0.00 O ATOM 477 CB PRO A 30 4.409 8.256 6.979 1.00 0.00 C ATOM 478 CG PRO A 30 3.474 7.095 7.074 1.00 0.00 C ATOM 479 CD PRO A 30 3.154 6.678 5.657 1.00 0.00 C ATOM 0 HA PRO A 30 5.586 8.929 5.217 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.089 8.288 7.830 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.867 9.202 6.968 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.932 6.274 7.625 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.566 7.372 7.610 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.255 5.601 5.525 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.131 6.938 5.385 1.00 0.00 H new ATOM 487 N TYR A 31 6.430 5.999 5.215 1.00 0.00 N ATOM 488 CA TYR A 31 7.481 5.014 5.449 1.00 0.00 C ATOM 489 C TYR A 31 8.769 5.365 4.705 1.00 0.00 C ATOM 490 O TYR A 31 9.758 5.767 5.315 1.00 0.00 O ATOM 491 CB TYR A 31 7.007 3.615 5.039 1.00 0.00 C ATOM 492 CG TYR A 31 5.875 3.085 5.894 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.132 2.423 7.089 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.551 3.252 5.510 1.00 0.00 C ATOM 495 CE1 TYR A 31 5.102 1.942 7.873 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.516 2.778 6.292 1.00 0.00 C ATOM 497 CZ TYR A 31 3.797 2.123 7.471 1.00 0.00 C ATOM 498 OH TYR A 31 2.769 1.657 8.254 1.00 0.00 O ATOM 0 H TYR A 31 5.763 5.743 4.487 1.00 0.00 H new ATOM 0 HA TYR A 31 7.699 5.023 6.517 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.684 3.640 3.998 1.00 0.00 H new ATOM 0 HB3 TYR A 31 7.848 2.924 5.095 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.154 2.283 7.409 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.327 3.761 4.584 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.319 1.426 8.797 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.492 2.920 5.981 1.00 0.00 H new ATOM 0 HH TYR A 31 2.291 2.415 8.652 1.00 0.00 H new ATOM 508 N GLN A 32 8.738 5.234 3.390 1.00 0.00 N ATOM 509 CA GLN A 32 9.932 5.369 2.563 1.00 0.00 C ATOM 510 C GLN A 32 9.493 5.828 1.177 1.00 0.00 C ATOM 511 O GLN A 32 8.298 6.027 0.953 1.00 0.00 O ATOM 512 CB GLN A 32 10.650 4.004 2.504 1.00 0.00 C ATOM 513 CG GLN A 32 12.063 4.029 1.936 1.00 0.00 C ATOM 514 CD GLN A 32 13.007 4.895 2.741 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.832 5.074 3.946 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.022 5.428 2.080 1.00 0.00 N ATOM 0 H GLN A 32 7.888 5.032 2.863 1.00 0.00 H new ATOM 0 HA GLN A 32 10.627 6.101 2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.690 3.590 3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.048 3.322 1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.453 3.012 1.900 1.00 0.00 H new ATOM 0 HG3 GLN A 32 12.030 4.394 0.909 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.128 5.253 1.081 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.698 6.014 2.570 1.00 0.00 H new ATOM 525 N GLN A 33 10.422 6.018 0.254 1.00 0.00 N ATOM 526 CA GLN A 33 10.042 6.341 -1.114 1.00 0.00 C ATOM 527 C GLN A 33 10.113 5.122 -2.025 1.00 0.00 C ATOM 528 O GLN A 33 9.090 4.539 -2.358 1.00 0.00 O ATOM 529 CB GLN A 33 10.912 7.459 -1.675 1.00 0.00 C ATOM 530 CG GLN A 33 10.674 7.714 -3.155 1.00 0.00 C ATOM 531 CD GLN A 33 9.262 8.175 -3.460 1.00 0.00 C ATOM 532 OE1 GLN A 33 8.635 8.874 -2.662 1.00 0.00 O ATOM 533 NE2 GLN A 33 8.741 7.759 -4.605 1.00 0.00 N ATOM 0 H GLN A 33 11.426 5.956 0.420 1.00 0.00 H new ATOM 0 HA GLN A 33 9.007 6.681 -1.083 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.718 8.376 -1.119 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.961 7.208 -1.520 1.00 0.00 H new ATOM 0 HG2 GLN A 33 11.379 8.467 -3.506 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.880 6.800 -3.713 1.00 0.00 H new ATOM 0 HE21 GLN A 33 9.295 7.181 -5.237 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.786 8.016 -4.854 1.00 0.00 H new ATOM 542 N VAL A 34 11.319 4.726 -2.406 1.00 0.00 N ATOM 543 CA VAL A 34 11.498 3.678 -3.405 1.00 0.00 C ATOM 544 C VAL A 34 11.138 2.318 -2.832 1.00 0.00 C ATOM 545 O VAL A 34 10.383 1.549 -3.435 1.00 0.00 O ATOM 546 CB VAL A 34 12.944 3.659 -3.932 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.148 2.532 -4.929 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.298 5.001 -4.553 1.00 0.00 C ATOM 0 H VAL A 34 12.189 5.113 -2.040 1.00 0.00 H new ATOM 0 HA VAL A 34 10.828 3.897 -4.237 1.00 0.00 H new ATOM 0 HB VAL A 34 13.612 3.481 -3.089 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.178 2.543 -5.285 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.941 1.577 -4.446 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.471 2.666 -5.773 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.324 4.972 -4.921 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.621 5.209 -5.381 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.204 5.786 -3.802 1.00 0.00 H new ATOM 558 N ASP A 35 11.655 2.042 -1.648 1.00 0.00 N ATOM 559 CA ASP A 35 11.364 0.792 -0.961 1.00 0.00 C ATOM 560 C ASP A 35 9.873 0.693 -0.696 1.00 0.00 C ATOM 561 O ASP A 35 9.224 -0.313 -0.995 1.00 0.00 O ATOM 562 CB ASP A 35 12.123 0.718 0.365 1.00 0.00 C ATOM 563 CG ASP A 35 13.622 0.580 0.189 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.268 1.538 -0.282 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.167 -0.490 0.527 1.00 0.00 O ATOM 0 H ASP A 35 12.280 2.667 -1.139 1.00 0.00 H new ATOM 0 HA ASP A 35 11.682 -0.036 -1.594 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.913 1.616 0.947 1.00 0.00 H new ATOM 0 HB3 ASP A 35 11.752 -0.129 0.942 1.00 0.00 H new ATOM 570 N ALA A 36 9.331 1.774 -0.161 1.00 0.00 N ATOM 571 CA ALA A 36 7.930 1.839 0.193 1.00 0.00 C ATOM 572 C ALA A 36 7.052 1.792 -1.045 1.00 0.00 C ATOM 573 O ALA A 36 5.959 1.259 -1.009 1.00 0.00 O ATOM 574 CB ALA A 36 7.663 3.092 0.989 1.00 0.00 C ATOM 0 H ALA A 36 9.852 2.628 0.038 1.00 0.00 H new ATOM 0 HA ALA A 36 7.685 0.971 0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.607 3.137 1.253 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.264 3.081 1.898 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.925 3.965 0.392 1.00 0.00 H new ATOM 580 N ARG A 37 7.531 2.350 -2.138 1.00 0.00 N ATOM 581 CA ARG A 37 6.806 2.274 -3.395 1.00 0.00 C ATOM 582 C ARG A 37 6.531 0.817 -3.746 1.00 0.00 C ATOM 583 O ARG A 37 5.391 0.435 -4.017 1.00 0.00 O ATOM 584 CB ARG A 37 7.603 2.956 -4.508 1.00 0.00 C ATOM 585 CG ARG A 37 6.939 2.891 -5.871 1.00 0.00 C ATOM 586 CD ARG A 37 7.751 3.650 -6.905 1.00 0.00 C ATOM 587 NE ARG A 37 7.172 3.554 -8.241 1.00 0.00 N ATOM 588 CZ ARG A 37 7.213 4.533 -9.142 1.00 0.00 C ATOM 589 NH1 ARG A 37 7.797 5.690 -8.855 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.673 4.353 -10.338 1.00 0.00 N ATOM 0 H ARG A 37 8.414 2.859 -2.184 1.00 0.00 H new ATOM 0 HA ARG A 37 5.854 2.794 -3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.759 4.001 -4.241 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.587 2.493 -4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.832 1.851 -6.179 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.935 3.311 -5.811 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.817 4.698 -6.614 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.769 3.260 -6.923 1.00 0.00 H new ATOM 0 HE ARG A 37 6.708 2.684 -8.500 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.219 5.835 -7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.824 6.434 -9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.226 3.465 -10.568 1.00 0.00 H new ATOM 0 HH22 ARG A 37 6.704 5.102 -11.029 1.00 0.00 H new ATOM 604 N SER A 38 7.572 0.000 -3.649 1.00 0.00 N ATOM 605 CA SER A 38 7.501 -1.391 -4.039 1.00 0.00 C ATOM 606 C SER A 38 6.478 -2.128 -3.189 1.00 0.00 C ATOM 607 O SER A 38 5.653 -2.885 -3.708 1.00 0.00 O ATOM 608 CB SER A 38 8.884 -2.040 -3.893 1.00 0.00 C ATOM 609 OG SER A 38 8.884 -3.380 -4.361 1.00 0.00 O ATOM 0 H SER A 38 8.485 0.288 -3.298 1.00 0.00 H new ATOM 0 HA SER A 38 7.188 -1.452 -5.081 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.620 -1.459 -4.450 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.188 -2.019 -2.846 1.00 0.00 H new ATOM 0 HG SER A 38 9.780 -3.763 -4.255 1.00 0.00 H new ATOM 615 N TYR A 39 6.512 -1.886 -1.887 1.00 0.00 N ATOM 616 CA TYR A 39 5.652 -2.615 -0.976 1.00 0.00 C ATOM 617 C TYR A 39 4.352 -1.881 -0.670 1.00 0.00 C ATOM 618 O TYR A 39 3.264 -2.417 -0.888 1.00 0.00 O ATOM 619 CB TYR A 39 6.400 -2.951 0.312 1.00 0.00 C ATOM 620 CG TYR A 39 7.281 -4.168 0.165 1.00 0.00 C ATOM 621 CD1 TYR A 39 6.779 -5.432 0.432 1.00 0.00 C ATOM 622 CD2 TYR A 39 8.599 -4.061 -0.257 1.00 0.00 C ATOM 623 CE1 TYR A 39 7.562 -6.556 0.286 1.00 0.00 C ATOM 624 CE2 TYR A 39 9.392 -5.183 -0.405 1.00 0.00 C ATOM 625 CZ TYR A 39 8.867 -6.428 -0.132 1.00 0.00 C ATOM 626 OH TYR A 39 9.645 -7.553 -0.281 1.00 0.00 O ATOM 0 H TYR A 39 7.120 -1.197 -1.444 1.00 0.00 H new ATOM 0 HA TYR A 39 5.373 -3.541 -1.480 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.010 -2.098 0.608 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.681 -3.121 1.113 1.00 0.00 H new ATOM 0 HD1 TYR A 39 5.756 -5.538 0.760 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.011 -3.086 -0.473 1.00 0.00 H new ATOM 0 HE1 TYR A 39 7.154 -7.533 0.499 1.00 0.00 H new ATOM 0 HE2 TYR A 39 10.416 -5.085 -0.732 1.00 0.00 H new ATOM 0 HH TYR A 39 10.540 -7.294 -0.583 1.00 0.00 H new ATOM 636 N TRP A 40 4.467 -0.659 -0.183 1.00 0.00 N ATOM 637 CA TRP A 40 3.307 0.123 0.229 1.00 0.00 C ATOM 638 C TRP A 40 2.424 0.452 -0.972 1.00 0.00 C ATOM 639 O TRP A 40 1.212 0.254 -0.923 1.00 0.00 O ATOM 640 CB TRP A 40 3.764 1.409 0.928 1.00 0.00 C ATOM 641 CG TRP A 40 2.660 2.181 1.589 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.288 2.109 2.900 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.792 3.148 0.980 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.243 2.967 3.143 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.924 3.617 1.981 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.664 3.663 -0.315 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.054 4.575 1.730 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.692 4.614 -0.563 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.156 5.063 0.456 1.00 0.00 C ATOM 0 H TRP A 40 5.359 -0.180 -0.061 1.00 0.00 H new ATOM 0 HA TRP A 40 2.718 -0.469 0.930 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.512 1.154 1.678 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.253 2.052 0.196 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.748 1.470 3.639 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.780 3.098 4.042 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.314 3.323 -1.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.710 4.921 2.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.585 5.017 -1.559 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.905 5.809 0.232 1.00 0.00 H new ATOM 660 N LEU A 41 3.034 0.916 -2.067 1.00 0.00 N ATOM 661 CA LEU A 41 2.261 1.309 -3.237 1.00 0.00 C ATOM 662 C LEU A 41 1.835 0.051 -3.982 1.00 0.00 C ATOM 663 O LEU A 41 0.816 0.030 -4.673 1.00 0.00 O ATOM 664 CB LEU A 41 3.079 2.238 -4.144 1.00 0.00 C ATOM 665 CG LEU A 41 2.312 3.399 -4.789 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.272 4.320 -5.527 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.230 2.890 -5.736 1.00 0.00 C ATOM 0 H LEU A 41 4.044 1.026 -2.163 1.00 0.00 H new ATOM 0 HA LEU A 41 1.376 1.863 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.900 2.652 -3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.524 1.638 -4.938 1.00 0.00 H new ATOM 0 HG LEU A 41 1.823 3.962 -3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 41 2.714 5.140 -5.980 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.002 4.722 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.788 3.759 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.705 3.737 -6.177 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.688 2.296 -6.527 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.523 2.273 -5.182 1.00 0.00 H new ATOM 679 N GLY A 42 2.622 -1.008 -3.809 1.00 0.00 N ATOM 680 CA GLY A 42 2.268 -2.297 -4.362 1.00 0.00 C ATOM 681 C GLY A 42 0.976 -2.816 -3.771 1.00 0.00 C ATOM 682 O GLY A 42 0.058 -3.185 -4.507 1.00 0.00 O ATOM 0 H GLY A 42 3.502 -0.992 -3.293 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.168 -2.215 -5.444 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.070 -3.010 -4.169 1.00 0.00 H new ATOM 686 N GLY A 43 0.900 -2.823 -2.441 1.00 0.00 N ATOM 687 CA GLY A 43 -0.318 -3.225 -1.761 1.00 0.00 C ATOM 688 C GLY A 43 -1.446 -2.244 -2.000 1.00 0.00 C ATOM 689 O GLY A 43 -2.614 -2.629 -2.034 1.00 0.00 O ATOM 0 H GLY A 43 1.665 -2.556 -1.821 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.618 -4.214 -2.107 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.127 -3.306 -0.691 1.00 0.00 H new ATOM 693 N TRP A 44 -1.090 -0.974 -2.170 1.00 0.00 N ATOM 694 CA TRP A 44 -2.056 0.075 -2.473 1.00 0.00 C ATOM 695 C TRP A 44 -2.784 -0.250 -3.776 1.00 0.00 C ATOM 696 O TRP A 44 -4.014 -0.209 -3.844 1.00 0.00 O ATOM 697 CB TRP A 44 -1.332 1.423 -2.580 1.00 0.00 C ATOM 698 CG TRP A 44 -2.237 2.616 -2.565 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.852 3.159 -1.473 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.613 3.430 -3.684 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.597 4.251 -1.847 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.465 4.438 -3.197 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.315 3.404 -5.052 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.021 5.409 -4.025 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.866 4.372 -5.872 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.712 5.361 -5.356 1.00 0.00 C ATOM 0 H TRP A 44 -0.127 -0.645 -2.102 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.793 0.135 -1.672 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.625 1.508 -1.754 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.749 1.436 -3.501 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.765 2.785 -0.464 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.158 4.829 -1.221 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.667 2.642 -5.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.674 6.173 -3.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.640 4.365 -6.928 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -4.129 6.101 -6.023 1.00 0.00 H new ATOM 717 N ARG A 45 -2.020 -0.598 -4.807 1.00 0.00 N ATOM 718 CA ARG A 45 -2.594 -0.982 -6.092 1.00 0.00 C ATOM 719 C ARG A 45 -3.292 -2.331 -5.997 1.00 0.00 C ATOM 720 O ARG A 45 -4.328 -2.541 -6.627 1.00 0.00 O ATOM 721 CB ARG A 45 -1.524 -1.031 -7.183 1.00 0.00 C ATOM 722 CG ARG A 45 -1.075 0.340 -7.655 1.00 0.00 C ATOM 723 CD ARG A 45 -2.244 1.144 -8.206 1.00 0.00 C ATOM 724 NE ARG A 45 -2.992 0.417 -9.236 1.00 0.00 N ATOM 725 CZ ARG A 45 -3.139 0.841 -10.492 1.00 0.00 C ATOM 726 NH1 ARG A 45 -2.577 1.978 -10.884 1.00 0.00 N ATOM 727 NH2 ARG A 45 -3.858 0.130 -11.349 1.00 0.00 N ATOM 0 H ARG A 45 -1.001 -0.622 -4.777 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.329 -0.223 -6.358 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.659 -1.578 -6.808 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -1.911 -1.591 -8.035 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.617 0.881 -6.827 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.311 0.230 -8.425 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.917 1.405 -7.390 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.872 2.079 -8.624 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.427 -0.468 -8.976 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.030 2.531 -10.224 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -2.692 2.299 -11.845 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -4.298 -0.740 -11.047 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -3.972 0.453 -12.310 1.00 0.00 H new ATOM 741 N ASP A 46 -2.718 -3.232 -5.209 1.00 0.00 N ATOM 742 CA ASP A 46 -3.296 -4.556 -4.988 1.00 0.00 C ATOM 743 C ASP A 46 -4.708 -4.422 -4.425 1.00 0.00 C ATOM 744 O ASP A 46 -5.660 -5.027 -4.928 1.00 0.00 O ATOM 745 CB ASP A 46 -2.400 -5.356 -4.034 1.00 0.00 C ATOM 746 CG ASP A 46 -2.878 -6.777 -3.825 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.107 -7.483 -4.826 1.00 0.00 O ATOM 748 OD2 ASP A 46 -2.995 -7.203 -2.659 1.00 0.00 O ATOM 0 H ASP A 46 -1.845 -3.069 -4.707 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.357 -5.089 -5.937 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.384 -5.375 -4.429 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.359 -4.847 -3.071 1.00 0.00 H new ATOM 753 N ALA A 47 -4.838 -3.581 -3.406 1.00 0.00 N ATOM 754 CA ALA A 47 -6.130 -3.293 -2.806 1.00 0.00 C ATOM 755 C ALA A 47 -7.071 -2.642 -3.809 1.00 0.00 C ATOM 756 O ALA A 47 -8.254 -2.965 -3.863 1.00 0.00 O ATOM 757 CB ALA A 47 -5.956 -2.394 -1.598 1.00 0.00 C ATOM 0 H ALA A 47 -4.057 -3.085 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.572 -4.238 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.930 -2.185 -1.157 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.324 -2.891 -0.862 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.489 -1.458 -1.905 1.00 0.00 H new