USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 491 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 Single : A 10 HIS : no HD1:sc= -2.19 K(o=-2.2,f=-7.9!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 155:sc= -0.0376 (180deg=-0.393) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -73:sc= 0.618 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 90:sc= -0.344 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.22) USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=-0.024) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN : amide:sc= -1.59 K(o=-1.6,f=-2.9!) USER MOD Single : A 56 ASN : amide:sc= -0.0174 X(o=-0.017,f=-0.42) USER MOD Single : A 60 THR OG1 : rot 150:sc= -1.06 USER MOD Single : A 61 LYS NZ :NH3+ -130:sc= -3.33! (180deg=-3.56!) USER MOD ----------------------------------------------------------------- ATOM 110 N ASP A 8 10.452 3.488 -0.111 1.00 0.00 N ATOM 111 CA ASP A 8 9.076 2.995 -0.400 1.00 0.00 C ATOM 112 C ASP A 8 8.358 3.901 -1.403 1.00 0.00 C ATOM 113 O ASP A 8 8.787 4.998 -1.704 1.00 0.00 O ATOM 114 CB ASP A 8 8.274 2.954 0.902 1.00 0.00 C ATOM 115 CG ASP A 8 9.092 2.237 1.976 1.00 0.00 C ATOM 116 OD1 ASP A 8 10.090 1.628 1.627 1.00 0.00 O ATOM 117 OD2 ASP A 8 8.705 2.307 3.132 1.00 0.00 O ATOM 0 HA ASP A 8 9.154 1.998 -0.834 1.00 0.00 H new ATOM 0 HB2 ASP A 8 8.034 3.966 1.227 1.00 0.00 H new ATOM 0 HB3 ASP A 8 7.328 2.437 0.744 1.00 0.00 H new ATOM 122 N TRP A 9 7.247 3.432 -1.898 1.00 0.00 N ATOM 123 CA TRP A 9 6.436 4.208 -2.878 1.00 0.00 C ATOM 124 C TRP A 9 5.806 5.404 -2.159 1.00 0.00 C ATOM 125 O TRP A 9 4.963 5.238 -1.302 1.00 0.00 O ATOM 126 CB TRP A 9 5.323 3.289 -3.394 1.00 0.00 C ATOM 127 CG TRP A 9 5.877 2.322 -4.400 1.00 0.00 C ATOM 128 CD1 TRP A 9 7.012 1.593 -4.250 1.00 0.00 C ATOM 129 CD2 TRP A 9 5.282 1.888 -5.659 1.00 0.00 C ATOM 130 NE1 TRP A 9 7.196 0.810 -5.377 1.00 0.00 N ATOM 131 CE2 TRP A 9 6.149 0.938 -6.265 1.00 0.00 C ATOM 132 CE3 TRP A 9 4.098 2.242 -6.339 1.00 0.00 C ATOM 133 CZ2 TRP A 9 5.845 0.357 -7.506 1.00 0.00 C ATOM 134 CZ3 TRP A 9 3.785 1.655 -7.584 1.00 0.00 C ATOM 135 CH2 TRP A 9 4.659 0.715 -8.166 1.00 0.00 C ATOM 0 H TRP A 9 6.858 2.520 -1.658 1.00 0.00 H new ATOM 0 HA TRP A 9 7.055 4.562 -3.703 1.00 0.00 H new ATOM 0 HB2 TRP A 9 4.876 2.744 -2.562 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.531 3.884 -3.848 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.666 1.619 -3.391 1.00 0.00 H new ATOM 0 HE1 TRP A 9 8.007 0.211 -5.532 1.00 0.00 H new ATOM 0 HE3 TRP A 9 3.426 2.967 -5.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.519 -0.361 -7.950 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 2.872 1.927 -8.093 1.00 0.00 H new ATOM 0 HH2 TRP A 9 4.416 0.270 -9.120 1.00 0.00 H new ATOM 146 N HIS A 10 6.203 6.602 -2.507 1.00 0.00 N ATOM 147 CA HIS A 10 5.628 7.820 -1.852 1.00 0.00 C ATOM 148 C HIS A 10 4.119 7.638 -1.641 1.00 0.00 C ATOM 149 O HIS A 10 3.460 6.945 -2.391 1.00 0.00 O ATOM 150 CB HIS A 10 5.877 9.035 -2.754 1.00 0.00 C ATOM 151 CG HIS A 10 5.715 10.304 -1.963 1.00 0.00 C ATOM 152 ND1 HIS A 10 4.471 10.831 -1.654 1.00 0.00 N ATOM 153 CD2 HIS A 10 6.633 11.162 -1.412 1.00 0.00 C ATOM 154 CE1 HIS A 10 4.673 11.958 -0.947 1.00 0.00 C ATOM 155 NE2 HIS A 10 5.974 12.205 -0.770 1.00 0.00 N ATOM 0 H HIS A 10 6.906 6.791 -3.222 1.00 0.00 H new ATOM 0 HA HIS A 10 6.105 7.972 -0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 10 6.881 8.985 -3.176 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.178 9.026 -3.591 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.705 11.045 -1.468 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.880 12.586 -0.569 1.00 0.00 H new ATOM 0 HE2 HIS A 10 6.394 12.990 -0.271 1.00 0.00 H new ATOM 163 N ARG A 11 3.567 8.240 -0.621 1.00 0.00 N ATOM 164 CA ARG A 11 2.104 8.087 -0.367 1.00 0.00 C ATOM 165 C ARG A 11 1.335 8.346 -1.662 1.00 0.00 C ATOM 166 O ARG A 11 0.227 7.879 -1.849 1.00 0.00 O ATOM 167 CB ARG A 11 1.660 9.088 0.705 1.00 0.00 C ATOM 168 CG ARG A 11 2.315 10.446 0.446 1.00 0.00 C ATOM 169 CD ARG A 11 1.644 11.510 1.319 1.00 0.00 C ATOM 170 NE ARG A 11 0.193 11.588 0.989 1.00 0.00 N ATOM 171 CZ ARG A 11 -0.633 12.173 1.816 1.00 0.00 C ATOM 172 NH1 ARG A 11 -0.191 12.650 2.947 1.00 0.00 N ATOM 173 NH2 ARG A 11 -1.898 12.274 1.515 1.00 0.00 N ATOM 0 H ARG A 11 4.064 8.830 0.046 1.00 0.00 H new ATOM 0 HA ARG A 11 1.899 7.075 -0.019 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.575 9.189 0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.937 8.723 1.694 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.381 10.396 0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.222 10.712 -0.607 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.774 11.265 2.373 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.116 12.479 1.156 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.155 11.185 0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.797 12.566 3.184 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.834 13.107 3.594 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.244 11.896 0.633 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.541 12.731 2.162 1.00 0.00 H new ATOM 187 N ALA A 12 1.914 9.094 -2.558 1.00 0.00 N ATOM 188 CA ALA A 12 1.228 9.392 -3.848 1.00 0.00 C ATOM 189 C ALA A 12 1.601 8.325 -4.875 1.00 0.00 C ATOM 190 O ALA A 12 0.847 8.035 -5.778 1.00 0.00 O ATOM 191 CB ALA A 12 1.669 10.761 -4.352 1.00 0.00 C ATOM 0 H ALA A 12 2.837 9.514 -2.453 1.00 0.00 H new ATOM 0 HA ALA A 12 0.148 9.392 -3.698 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.168 10.980 -5.295 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.406 11.521 -3.616 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.748 10.762 -4.505 1.00 0.00 H new ATOM 197 N ASP A 13 2.754 7.728 -4.744 1.00 0.00 N ATOM 198 CA ASP A 13 3.151 6.675 -5.718 1.00 0.00 C ATOM 199 C ASP A 13 2.247 5.469 -5.507 1.00 0.00 C ATOM 200 O ASP A 13 1.979 4.708 -6.416 1.00 0.00 O ATOM 201 CB ASP A 13 4.610 6.279 -5.492 1.00 0.00 C ATOM 202 CG ASP A 13 5.524 7.388 -6.017 1.00 0.00 C ATOM 203 OD1 ASP A 13 5.043 8.497 -6.182 1.00 0.00 O ATOM 204 OD2 ASP A 13 6.690 7.111 -6.244 1.00 0.00 O ATOM 0 H ASP A 13 3.434 7.923 -4.009 1.00 0.00 H new ATOM 0 HA ASP A 13 3.049 7.048 -6.737 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.793 6.114 -4.430 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.827 5.341 -6.003 1.00 0.00 H new ATOM 209 N VAL A 14 1.750 5.308 -4.316 1.00 0.00 N ATOM 210 CA VAL A 14 0.843 4.167 -4.038 1.00 0.00 C ATOM 211 C VAL A 14 -0.536 4.486 -4.613 1.00 0.00 C ATOM 212 O VAL A 14 -1.061 3.762 -5.434 1.00 0.00 O ATOM 213 CB VAL A 14 0.732 3.970 -2.521 1.00 0.00 C ATOM 214 CG1 VAL A 14 -0.387 2.972 -2.200 1.00 0.00 C ATOM 215 CG2 VAL A 14 2.060 3.444 -1.973 1.00 0.00 C ATOM 0 H VAL A 14 1.934 5.920 -3.521 1.00 0.00 H new ATOM 0 HA VAL A 14 1.233 3.257 -4.494 1.00 0.00 H new ATOM 0 HB VAL A 14 0.499 4.927 -2.055 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.457 2.839 -1.120 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.334 3.353 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.166 2.014 -2.670 1.00 0.00 H new ATOM 0 HG21 VAL A 14 1.979 3.305 -0.895 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.296 2.491 -2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 14 2.852 4.162 -2.188 1.00 0.00 H new ATOM 225 N ILE A 15 -1.128 5.563 -4.183 1.00 0.00 N ATOM 226 CA ILE A 15 -2.485 5.919 -4.685 1.00 0.00 C ATOM 227 C ILE A 15 -2.423 6.380 -6.143 1.00 0.00 C ATOM 228 O ILE A 15 -3.183 5.929 -6.965 1.00 0.00 O ATOM 229 CB ILE A 15 -3.072 7.037 -3.818 1.00 0.00 C ATOM 230 CG1 ILE A 15 -3.044 6.605 -2.334 1.00 0.00 C ATOM 231 CG2 ILE A 15 -4.518 7.306 -4.262 1.00 0.00 C ATOM 232 CD1 ILE A 15 -2.988 7.831 -1.429 1.00 0.00 C ATOM 0 H ILE A 15 -0.732 6.214 -3.505 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.119 5.034 -4.629 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.483 7.947 -3.933 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.930 6.014 -2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -2.179 5.968 -2.149 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.945 8.101 -3.650 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.527 7.610 -5.309 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -5.110 6.399 -4.142 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.969 7.513 -0.387 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.088 8.406 -1.650 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.867 8.452 -1.603 1.00 0.00 H new ATOM 244 N ALA A 16 -1.541 7.278 -6.478 1.00 0.00 N ATOM 245 CA ALA A 16 -1.478 7.738 -7.895 1.00 0.00 C ATOM 246 C ALA A 16 -1.301 6.529 -8.812 1.00 0.00 C ATOM 247 O ALA A 16 -2.045 6.328 -9.746 1.00 0.00 O ATOM 248 CB ALA A 16 -0.303 8.697 -8.090 1.00 0.00 C ATOM 0 H ALA A 16 -0.869 7.709 -5.843 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.404 8.258 -8.140 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.269 9.025 -9.129 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.429 9.563 -7.440 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.628 8.188 -7.840 1.00 0.00 H new ATOM 254 N GLY A 17 -0.307 5.729 -8.547 1.00 0.00 N ATOM 255 CA GLY A 17 -0.048 4.535 -9.397 1.00 0.00 C ATOM 256 C GLY A 17 -1.273 3.615 -9.428 1.00 0.00 C ATOM 257 O GLY A 17 -1.681 3.149 -10.470 1.00 0.00 O ATOM 0 H GLY A 17 0.343 5.853 -7.771 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.201 4.851 -10.410 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.813 3.989 -9.012 1.00 0.00 H new ATOM 261 N LEU A 18 -1.847 3.335 -8.297 1.00 0.00 N ATOM 262 CA LEU A 18 -3.033 2.429 -8.261 1.00 0.00 C ATOM 263 C LEU A 18 -4.242 3.095 -8.938 1.00 0.00 C ATOM 264 O LEU A 18 -4.978 2.465 -9.671 1.00 0.00 O ATOM 265 CB LEU A 18 -3.361 2.110 -6.791 1.00 0.00 C ATOM 266 CG LEU A 18 -2.447 0.982 -6.273 1.00 0.00 C ATOM 267 CD1 LEU A 18 -2.394 1.012 -4.746 1.00 0.00 C ATOM 268 CD2 LEU A 18 -2.996 -0.387 -6.701 1.00 0.00 C ATOM 0 H LEU A 18 -1.549 3.693 -7.390 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.807 1.510 -8.802 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.230 3.003 -6.180 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.406 1.812 -6.701 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.452 1.134 -6.691 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.746 0.212 -4.389 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.000 1.973 -4.414 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.398 0.873 -4.344 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.341 -1.174 -6.328 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.996 -0.523 -6.290 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.041 -0.437 -7.789 1.00 0.00 H new ATOM 280 N LYS A 19 -4.459 4.352 -8.687 1.00 0.00 N ATOM 281 CA LYS A 19 -5.624 5.058 -9.298 1.00 0.00 C ATOM 282 C LYS A 19 -5.497 5.081 -10.828 1.00 0.00 C ATOM 283 O LYS A 19 -6.453 5.339 -11.531 1.00 0.00 O ATOM 284 CB LYS A 19 -5.674 6.496 -8.752 1.00 0.00 C ATOM 285 CG LYS A 19 -7.112 7.025 -8.769 1.00 0.00 C ATOM 286 CD LYS A 19 -7.143 8.429 -8.153 1.00 0.00 C ATOM 287 CE LYS A 19 -8.581 8.805 -7.785 1.00 0.00 C ATOM 288 NZ LYS A 19 -8.693 10.287 -7.685 1.00 0.00 N ATOM 0 H LYS A 19 -3.877 4.929 -8.080 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.543 4.531 -9.041 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.283 6.519 -7.735 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.035 7.142 -9.354 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.488 7.056 -9.792 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.765 6.355 -8.209 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.511 8.460 -7.265 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.737 9.154 -8.858 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.272 8.427 -8.538 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.859 8.343 -6.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.669 10.545 -7.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.044 10.635 -6.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.445 10.716 -8.599 1.00 0.00 H new ATOM 302 N LYS A 20 -4.327 4.825 -11.354 1.00 0.00 N ATOM 303 CA LYS A 20 -4.169 4.851 -12.839 1.00 0.00 C ATOM 304 C LYS A 20 -5.122 3.847 -13.459 1.00 0.00 C ATOM 305 O LYS A 20 -5.632 4.048 -14.543 1.00 0.00 O ATOM 306 CB LYS A 20 -2.723 4.523 -13.238 1.00 0.00 C ATOM 307 CG LYS A 20 -1.840 5.764 -13.057 1.00 0.00 C ATOM 308 CD LYS A 20 -0.367 5.423 -13.362 1.00 0.00 C ATOM 309 CE LYS A 20 -0.090 5.587 -14.860 1.00 0.00 C ATOM 310 NZ LYS A 20 -0.077 7.037 -15.203 1.00 0.00 N ATOM 0 H LYS A 20 -3.483 4.601 -10.827 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.402 5.851 -13.204 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.344 3.704 -12.627 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.689 4.189 -14.275 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.180 6.560 -13.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.930 6.137 -12.037 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.292 6.075 -12.789 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.151 4.400 -13.054 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.867 5.132 -15.116 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.854 5.071 -15.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.500 7.187 -16.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.049 7.360 -15.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.327 7.577 -14.411 1.00 0.00 H new ATOM 324 N ARG A 21 -5.404 2.787 -12.768 1.00 0.00 N ATOM 325 CA ARG A 21 -6.363 1.797 -13.301 1.00 0.00 C ATOM 326 C ARG A 21 -7.722 2.212 -12.762 1.00 0.00 C ATOM 327 O ARG A 21 -8.345 3.124 -13.269 1.00 0.00 O ATOM 328 CB ARG A 21 -6.000 0.391 -12.793 1.00 0.00 C ATOM 329 CG ARG A 21 -4.742 -0.146 -13.517 1.00 0.00 C ATOM 330 CD ARG A 21 -3.474 0.259 -12.756 1.00 0.00 C ATOM 331 NE ARG A 21 -2.281 0.032 -13.621 1.00 0.00 N ATOM 332 CZ ARG A 21 -1.132 0.566 -13.307 1.00 0.00 C ATOM 333 NH1 ARG A 21 -1.026 1.301 -12.234 1.00 0.00 N ATOM 334 NH2 ARG A 21 -0.090 0.366 -14.066 1.00 0.00 N ATOM 0 H ARG A 21 -5.010 2.564 -11.854 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.353 1.767 -14.391 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.821 0.422 -11.718 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.837 -0.287 -12.957 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.795 -1.232 -13.596 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.705 0.246 -14.534 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.531 1.308 -12.465 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -3.387 -0.322 -11.838 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.363 -0.542 -14.460 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.841 1.458 -11.641 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -0.128 1.718 -11.988 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -0.173 -0.208 -14.905 1.00 0.00 H new ATOM 0 HH22 ARG A 21 0.808 0.783 -13.820 1.00 0.00 H new ATOM 348 N LYS A 22 -8.177 1.588 -11.719 1.00 0.00 N ATOM 349 CA LYS A 22 -9.478 1.998 -11.121 1.00 0.00 C ATOM 350 C LYS A 22 -9.500 1.595 -9.648 1.00 0.00 C ATOM 351 O LYS A 22 -10.465 1.029 -9.172 1.00 0.00 O ATOM 352 CB LYS A 22 -10.638 1.328 -11.864 1.00 0.00 C ATOM 353 CG LYS A 22 -10.470 -0.197 -11.826 1.00 0.00 C ATOM 354 CD LYS A 22 -11.333 -0.848 -12.910 1.00 0.00 C ATOM 355 CE LYS A 22 -12.814 -0.705 -12.549 1.00 0.00 C ATOM 356 NZ LYS A 22 -13.624 -1.609 -13.412 1.00 0.00 N ATOM 0 H LYS A 22 -7.708 0.812 -11.252 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.591 3.079 -11.207 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.586 1.610 -11.406 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.668 1.674 -12.897 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -9.423 -0.459 -11.977 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -10.755 -0.578 -10.845 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -11.137 -0.379 -13.874 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.074 -1.902 -13.010 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.969 -0.952 -11.499 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.134 0.328 -12.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -14.630 -1.513 -13.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -13.484 -1.353 -14.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.324 -2.593 -13.262 1.00 0.00 H new ATOM 370 N LEU A 23 -8.439 1.866 -8.924 1.00 0.00 N ATOM 371 CA LEU A 23 -8.388 1.476 -7.474 1.00 0.00 C ATOM 372 C LEU A 23 -8.121 2.702 -6.597 1.00 0.00 C ATOM 373 O LEU A 23 -7.400 3.607 -6.965 1.00 0.00 O ATOM 374 CB LEU A 23 -7.246 0.482 -7.257 1.00 0.00 C ATOM 375 CG LEU A 23 -7.392 -0.745 -8.160 1.00 0.00 C ATOM 376 CD1 LEU A 23 -6.210 -1.679 -7.891 1.00 0.00 C ATOM 377 CD2 LEU A 23 -8.708 -1.475 -7.853 1.00 0.00 C ATOM 0 H LEU A 23 -7.606 2.340 -9.273 1.00 0.00 H new ATOM 0 HA LEU A 23 -9.346 1.033 -7.204 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -6.293 0.972 -7.458 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.229 0.167 -6.214 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.404 -0.438 -9.206 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.293 -2.562 -8.524 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.278 -1.159 -8.113 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.216 -1.982 -6.844 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -8.801 -2.346 -8.502 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.712 -1.796 -6.811 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -9.547 -0.802 -8.028 1.00 0.00 H new ATOM 389 N SER A 24 -8.690 2.716 -5.420 1.00 0.00 N ATOM 390 CA SER A 24 -8.476 3.853 -4.477 1.00 0.00 C ATOM 391 C SER A 24 -8.589 3.323 -3.043 1.00 0.00 C ATOM 392 O SER A 24 -9.547 2.662 -2.703 1.00 0.00 O ATOM 393 CB SER A 24 -9.540 4.925 -4.714 1.00 0.00 C ATOM 394 OG SER A 24 -10.807 4.302 -4.871 1.00 0.00 O ATOM 0 H SER A 24 -9.301 1.979 -5.068 1.00 0.00 H new ATOM 0 HA SER A 24 -7.491 4.291 -4.637 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.565 5.620 -3.875 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.295 5.507 -5.603 1.00 0.00 H new ATOM 0 HG SER A 24 -11.492 4.987 -5.021 1.00 0.00 H new ATOM 400 N LEU A 25 -7.616 3.584 -2.205 1.00 0.00 N ATOM 401 CA LEU A 25 -7.682 3.067 -0.798 1.00 0.00 C ATOM 402 C LEU A 25 -9.093 3.258 -0.225 1.00 0.00 C ATOM 403 O LEU A 25 -9.485 2.589 0.710 1.00 0.00 O ATOM 404 CB LEU A 25 -6.692 3.818 0.098 1.00 0.00 C ATOM 405 CG LEU A 25 -5.273 3.768 -0.488 1.00 0.00 C ATOM 406 CD1 LEU A 25 -4.400 4.806 0.218 1.00 0.00 C ATOM 407 CD2 LEU A 25 -4.663 2.375 -0.271 1.00 0.00 C ATOM 0 H LEU A 25 -6.783 4.129 -2.430 1.00 0.00 H new ATOM 0 HA LEU A 25 -7.429 2.007 -0.821 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.008 4.855 0.206 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.693 3.379 1.096 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.321 3.980 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.392 4.774 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.823 5.799 0.068 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.363 4.585 1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.657 2.349 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.617 2.160 0.797 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.281 1.626 -0.766 1.00 0.00 H new ATOM 419 N SER A 26 -9.855 4.171 -0.767 1.00 0.00 N ATOM 420 CA SER A 26 -11.231 4.399 -0.237 1.00 0.00 C ATOM 421 C SER A 26 -12.174 3.304 -0.742 1.00 0.00 C ATOM 422 O SER A 26 -13.025 2.831 -0.019 1.00 0.00 O ATOM 423 CB SER A 26 -11.742 5.766 -0.699 1.00 0.00 C ATOM 424 OG SER A 26 -13.161 5.740 -0.755 1.00 0.00 O ATOM 0 H SER A 26 -9.586 4.766 -1.550 1.00 0.00 H new ATOM 0 HA SER A 26 -11.201 4.372 0.852 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.407 6.544 -0.012 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.332 6.008 -1.679 1.00 0.00 H new ATOM 0 HG SER A 26 -13.493 6.614 -1.049 1.00 0.00 H new ATOM 430 N ALA A 27 -12.034 2.896 -1.971 1.00 0.00 N ATOM 431 CA ALA A 27 -12.930 1.829 -2.500 1.00 0.00 C ATOM 432 C ALA A 27 -12.525 0.485 -1.886 1.00 0.00 C ATOM 433 O ALA A 27 -13.356 -0.329 -1.537 1.00 0.00 O ATOM 434 CB ALA A 27 -12.802 1.761 -4.026 1.00 0.00 C ATOM 0 H ALA A 27 -11.342 3.252 -2.630 1.00 0.00 H new ATOM 0 HA ALA A 27 -13.964 2.053 -2.239 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.458 0.980 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.087 2.720 -4.458 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.770 1.534 -4.295 1.00 0.00 H new ATOM 440 N LEU A 28 -11.249 0.257 -1.747 1.00 0.00 N ATOM 441 CA LEU A 28 -10.773 -1.023 -1.160 1.00 0.00 C ATOM 442 C LEU A 28 -11.246 -1.122 0.290 1.00 0.00 C ATOM 443 O LEU A 28 -11.503 -2.191 0.801 1.00 0.00 O ATOM 444 CB LEU A 28 -9.238 -1.056 -1.207 1.00 0.00 C ATOM 445 CG LEU A 28 -8.774 -1.468 -2.608 1.00 0.00 C ATOM 446 CD1 LEU A 28 -9.471 -0.605 -3.665 1.00 0.00 C ATOM 447 CD2 LEU A 28 -7.259 -1.284 -2.721 1.00 0.00 C ATOM 0 H LEU A 28 -10.512 0.908 -2.017 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.174 -1.863 -1.727 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -8.835 -0.075 -0.954 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.857 -1.758 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.029 -2.515 -2.774 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -9.136 -0.904 -4.658 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.550 -0.739 -3.591 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -9.224 0.444 -3.499 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.930 -1.577 -3.718 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.006 -0.238 -2.549 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.761 -1.905 -1.977 1.00 0.00 H new ATOM 459 N SER A 29 -11.366 -0.013 0.954 1.00 0.00 N ATOM 460 CA SER A 29 -11.813 -0.038 2.374 1.00 0.00 C ATOM 461 C SER A 29 -13.267 -0.519 2.463 1.00 0.00 C ATOM 462 O SER A 29 -13.578 -1.454 3.172 1.00 0.00 O ATOM 463 CB SER A 29 -11.708 1.371 2.952 1.00 0.00 C ATOM 464 OG SER A 29 -12.754 2.173 2.425 1.00 0.00 O ATOM 0 H SER A 29 -11.174 0.915 0.576 1.00 0.00 H new ATOM 0 HA SER A 29 -11.180 -0.722 2.939 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.773 1.336 4.039 1.00 0.00 H new ATOM 0 HB3 SER A 29 -10.740 1.807 2.705 1.00 0.00 H new ATOM 0 HG SER A 29 -12.562 2.386 1.488 1.00 0.00 H new ATOM 470 N ARG A 30 -14.160 0.126 1.763 1.00 0.00 N ATOM 471 CA ARG A 30 -15.594 -0.284 1.813 1.00 0.00 C ATOM 472 C ARG A 30 -15.775 -1.638 1.113 1.00 0.00 C ATOM 473 O ARG A 30 -16.659 -2.402 1.442 1.00 0.00 O ATOM 474 CB ARG A 30 -16.479 0.790 1.121 1.00 0.00 C ATOM 475 CG ARG A 30 -15.597 1.822 0.397 1.00 0.00 C ATOM 476 CD ARG A 30 -16.463 2.746 -0.500 1.00 0.00 C ATOM 477 NE ARG A 30 -16.129 4.188 -0.243 1.00 0.00 N ATOM 478 CZ ARG A 30 -16.172 4.701 0.958 1.00 0.00 C ATOM 479 NH1 ARG A 30 -16.596 3.990 1.963 1.00 0.00 N ATOM 480 NH2 ARG A 30 -15.816 5.943 1.146 1.00 0.00 N ATOM 0 H ARG A 30 -13.959 0.921 1.157 1.00 0.00 H new ATOM 0 HA ARG A 30 -15.899 -0.377 2.855 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -17.152 0.313 0.409 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -17.102 1.290 1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -15.054 2.421 1.128 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -14.852 1.309 -0.212 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -16.292 2.508 -1.550 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -17.520 2.570 -0.301 1.00 0.00 H new ATOM 0 HE ARG A 30 -15.861 4.783 -1.027 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -16.897 3.027 1.815 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -16.627 4.396 2.898 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.506 6.510 0.357 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -15.848 6.347 2.082 1.00 0.00 H new ATOM 494 N GLN A 31 -14.970 -1.926 0.135 1.00 0.00 N ATOM 495 CA GLN A 31 -15.123 -3.210 -0.596 1.00 0.00 C ATOM 496 C GLN A 31 -14.829 -4.395 0.330 1.00 0.00 C ATOM 497 O GLN A 31 -15.352 -5.476 0.140 1.00 0.00 O ATOM 498 CB GLN A 31 -14.156 -3.217 -1.781 1.00 0.00 C ATOM 499 CG GLN A 31 -14.690 -2.303 -2.918 1.00 0.00 C ATOM 500 CD GLN A 31 -15.320 -3.154 -4.029 1.00 0.00 C ATOM 501 OE1 GLN A 31 -16.509 -3.395 -4.029 1.00 0.00 O ATOM 502 NE2 GLN A 31 -14.561 -3.623 -4.980 1.00 0.00 N ATOM 0 H GLN A 31 -14.211 -1.327 -0.191 1.00 0.00 H new ATOM 0 HA GLN A 31 -16.149 -3.306 -0.952 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -13.173 -2.872 -1.459 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -14.031 -4.235 -2.151 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -15.429 -1.608 -2.519 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -13.876 -1.704 -3.326 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -13.561 -3.421 -4.981 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -14.967 -4.192 -5.723 1.00 0.00 H new ATOM 511 N PHE A 32 -14.002 -4.207 1.333 1.00 0.00 N ATOM 512 CA PHE A 32 -13.675 -5.329 2.277 1.00 0.00 C ATOM 513 C PHE A 32 -14.357 -5.075 3.627 1.00 0.00 C ATOM 514 O PHE A 32 -14.708 -6.001 4.332 1.00 0.00 O ATOM 515 CB PHE A 32 -12.148 -5.422 2.453 1.00 0.00 C ATOM 516 CG PHE A 32 -11.560 -6.157 1.268 1.00 0.00 C ATOM 517 CD1 PHE A 32 -11.223 -5.459 0.095 1.00 0.00 C ATOM 518 CD2 PHE A 32 -11.372 -7.549 1.336 1.00 0.00 C ATOM 519 CE1 PHE A 32 -10.700 -6.154 -1.012 1.00 0.00 C ATOM 520 CE2 PHE A 32 -10.846 -8.243 0.231 1.00 0.00 C ATOM 521 CZ PHE A 32 -10.511 -7.546 -0.944 1.00 0.00 C ATOM 0 H PHE A 32 -13.538 -3.323 1.540 1.00 0.00 H new ATOM 0 HA PHE A 32 -14.040 -6.273 1.871 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -11.716 -4.424 2.529 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -11.907 -5.945 3.378 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -11.365 -4.390 0.043 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -11.631 -8.085 2.237 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -10.444 -5.618 -1.914 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -10.699 -9.312 0.285 1.00 0.00 H new ATOM 0 HZ PHE A 32 -10.109 -8.079 -1.793 1.00 0.00 H new ATOM 531 N GLY A 33 -14.567 -3.828 3.984 1.00 0.00 N ATOM 532 CA GLY A 33 -15.252 -3.502 5.278 1.00 0.00 C ATOM 533 C GLY A 33 -14.349 -2.636 6.157 1.00 0.00 C ATOM 534 O GLY A 33 -14.779 -1.640 6.705 1.00 0.00 O ATOM 0 H GLY A 33 -14.291 -3.017 3.430 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.187 -2.978 5.080 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.507 -4.422 5.803 1.00 0.00 H new ATOM 538 N TYR A 34 -13.106 -3.006 6.307 1.00 0.00 N ATOM 539 CA TYR A 34 -12.192 -2.198 7.169 1.00 0.00 C ATOM 540 C TYR A 34 -12.334 -0.709 6.831 1.00 0.00 C ATOM 541 O TYR A 34 -12.145 -0.292 5.704 1.00 0.00 O ATOM 542 CB TYR A 34 -10.743 -2.642 6.956 1.00 0.00 C ATOM 543 CG TYR A 34 -10.667 -4.154 6.974 1.00 0.00 C ATOM 544 CD1 TYR A 34 -11.168 -4.875 8.080 1.00 0.00 C ATOM 545 CD2 TYR A 34 -10.109 -4.844 5.882 1.00 0.00 C ATOM 546 CE1 TYR A 34 -11.109 -6.280 8.091 1.00 0.00 C ATOM 547 CE2 TYR A 34 -10.053 -6.248 5.892 1.00 0.00 C ATOM 548 CZ TYR A 34 -10.553 -6.968 6.996 1.00 0.00 C ATOM 549 OH TYR A 34 -10.499 -8.345 7.005 1.00 0.00 O ATOM 0 H TYR A 34 -12.684 -3.827 5.874 1.00 0.00 H new ATOM 0 HA TYR A 34 -12.462 -2.354 8.213 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -10.371 -2.260 6.005 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -10.106 -2.227 7.737 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -11.597 -4.347 8.919 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -9.724 -4.294 5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -11.490 -6.830 8.939 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -9.626 -6.776 5.052 1.00 0.00 H new ATOM 0 HH TYR A 34 -10.087 -8.662 6.174 1.00 0.00 H new ATOM 559 N ALA A 35 -12.678 0.093 7.804 1.00 0.00 N ATOM 560 CA ALA A 35 -12.845 1.558 7.554 1.00 0.00 C ATOM 561 C ALA A 35 -11.642 2.074 6.738 1.00 0.00 C ATOM 562 O ALA A 35 -10.626 1.414 6.675 1.00 0.00 O ATOM 563 CB ALA A 35 -12.933 2.290 8.914 1.00 0.00 C ATOM 0 H ALA A 35 -12.851 -0.203 8.765 1.00 0.00 H new ATOM 0 HA ALA A 35 -13.758 1.746 6.988 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.055 3.360 8.744 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -13.787 1.912 9.476 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.019 2.115 9.481 1.00 0.00 H new ATOM 569 N PRO A 36 -11.779 3.247 6.146 1.00 0.00 N ATOM 570 CA PRO A 36 -10.684 3.840 5.354 1.00 0.00 C ATOM 571 C PRO A 36 -9.451 4.044 6.249 1.00 0.00 C ATOM 572 O PRO A 36 -8.325 3.940 5.807 1.00 0.00 O ATOM 573 CB PRO A 36 -11.245 5.192 4.847 1.00 0.00 C ATOM 574 CG PRO A 36 -12.652 5.379 5.483 1.00 0.00 C ATOM 575 CD PRO A 36 -13.011 4.066 6.212 1.00 0.00 C ATOM 0 HA PRO A 36 -10.368 3.208 4.525 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.584 6.012 5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.312 5.196 3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.649 6.216 6.181 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.392 5.606 4.716 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -13.306 4.255 7.244 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -13.848 3.561 5.729 1.00 0.00 H new ATOM 583 N THR A 37 -9.665 4.341 7.499 1.00 0.00 N ATOM 584 CA THR A 37 -8.518 4.553 8.426 1.00 0.00 C ATOM 585 C THR A 37 -7.604 3.324 8.409 1.00 0.00 C ATOM 586 O THR A 37 -6.407 3.435 8.248 1.00 0.00 O ATOM 587 CB THR A 37 -9.051 4.763 9.845 1.00 0.00 C ATOM 588 OG1 THR A 37 -9.653 3.559 10.300 1.00 0.00 O ATOM 589 CG2 THR A 37 -10.088 5.885 9.839 1.00 0.00 C ATOM 0 H THR A 37 -10.588 4.447 7.921 1.00 0.00 H new ATOM 0 HA THR A 37 -7.953 5.429 8.107 1.00 0.00 H new ATOM 0 HB THR A 37 -8.231 5.035 10.509 1.00 0.00 H new ATOM 0 HG1 THR A 37 -8.980 3.006 10.749 1.00 0.00 H new ATOM 0 HG21 THR A 37 -10.468 6.035 10.850 1.00 0.00 H new ATOM 0 HG22 THR A 37 -9.625 6.806 9.485 1.00 0.00 H new ATOM 0 HG23 THR A 37 -10.912 5.616 9.178 1.00 0.00 H new ATOM 597 N THR A 38 -8.160 2.156 8.578 1.00 0.00 N ATOM 598 CA THR A 38 -7.324 0.918 8.583 1.00 0.00 C ATOM 599 C THR A 38 -6.453 0.864 7.324 1.00 0.00 C ATOM 600 O THR A 38 -5.242 0.807 7.401 1.00 0.00 O ATOM 601 CB THR A 38 -8.243 -0.313 8.626 1.00 0.00 C ATOM 602 OG1 THR A 38 -8.828 -0.416 9.917 1.00 0.00 O ATOM 603 CG2 THR A 38 -7.439 -1.585 8.330 1.00 0.00 C ATOM 0 H THR A 38 -9.159 2.003 8.713 1.00 0.00 H new ATOM 0 HA THR A 38 -6.676 0.926 9.460 1.00 0.00 H new ATOM 0 HB THR A 38 -9.022 -0.202 7.872 1.00 0.00 H new ATOM 0 HG1 THR A 38 -9.416 -1.199 9.948 1.00 0.00 H new ATOM 0 HG21 THR A 38 -8.101 -2.450 8.363 1.00 0.00 H new ATOM 0 HG22 THR A 38 -6.990 -1.510 7.340 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.653 -1.701 9.076 1.00 0.00 H new ATOM 611 N LEU A 39 -7.054 0.860 6.165 1.00 0.00 N ATOM 612 CA LEU A 39 -6.245 0.788 4.917 1.00 0.00 C ATOM 613 C LEU A 39 -5.146 1.859 4.972 1.00 0.00 C ATOM 614 O LEU A 39 -3.982 1.582 4.769 1.00 0.00 O ATOM 615 CB LEU A 39 -7.174 1.020 3.693 1.00 0.00 C ATOM 616 CG LEU A 39 -7.111 -0.157 2.688 1.00 0.00 C ATOM 617 CD1 LEU A 39 -5.645 -0.551 2.367 1.00 0.00 C ATOM 618 CD2 LEU A 39 -7.871 -1.361 3.264 1.00 0.00 C ATOM 0 H LEU A 39 -8.064 0.903 6.029 1.00 0.00 H new ATOM 0 HA LEU A 39 -5.779 -0.193 4.822 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -8.200 1.150 4.036 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -6.887 1.943 3.189 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.578 0.160 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -5.638 -1.380 1.659 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -5.126 0.303 1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.140 -0.853 3.285 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.828 -2.190 2.558 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.414 -1.663 4.207 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.911 -1.086 3.437 1.00 0.00 H new ATOM 630 N ALA A 40 -5.510 3.082 5.237 1.00 0.00 N ATOM 631 CA ALA A 40 -4.488 4.163 5.304 1.00 0.00 C ATOM 632 C ALA A 40 -3.406 3.774 6.315 1.00 0.00 C ATOM 633 O ALA A 40 -2.224 3.898 6.060 1.00 0.00 O ATOM 634 CB ALA A 40 -5.160 5.466 5.738 1.00 0.00 C ATOM 0 H ALA A 40 -6.470 3.380 5.410 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.031 4.302 4.324 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.415 6.260 5.788 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.930 5.736 5.016 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.614 5.332 6.720 1.00 0.00 H new ATOM 640 N ASN A 41 -3.808 3.301 7.463 1.00 0.00 N ATOM 641 CA ASN A 41 -2.822 2.900 8.510 1.00 0.00 C ATOM 642 C ASN A 41 -1.986 1.707 8.028 1.00 0.00 C ATOM 643 O ASN A 41 -0.973 1.377 8.614 1.00 0.00 O ATOM 644 CB ASN A 41 -3.576 2.503 9.786 1.00 0.00 C ATOM 645 CG ASN A 41 -4.098 3.754 10.491 1.00 0.00 C ATOM 646 OD1 ASN A 41 -3.352 4.679 10.744 1.00 0.00 O ATOM 647 ND2 ASN A 41 -5.357 3.819 10.829 1.00 0.00 N ATOM 0 H ASN A 41 -4.786 3.174 7.724 1.00 0.00 H new ATOM 0 HA ASN A 41 -2.158 3.740 8.711 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -4.406 1.842 9.538 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -2.915 1.949 10.452 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.715 4.647 11.306 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.983 3.042 10.616 1.00 0.00 H new ATOM 654 N ALA A 42 -2.402 1.044 6.985 1.00 0.00 N ATOM 655 CA ALA A 42 -1.627 -0.136 6.498 1.00 0.00 C ATOM 656 C ALA A 42 -0.319 0.317 5.846 1.00 0.00 C ATOM 657 O ALA A 42 0.427 -0.485 5.318 1.00 0.00 O ATOM 658 CB ALA A 42 -2.462 -0.913 5.478 1.00 0.00 C ATOM 0 H ALA A 42 -3.241 1.265 6.449 1.00 0.00 H new ATOM 0 HA ALA A 42 -1.394 -0.777 7.348 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -1.895 -1.774 5.124 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.384 -1.255 5.948 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.702 -0.265 4.635 1.00 0.00 H new ATOM 664 N LEU A 43 -0.032 1.591 5.870 1.00 0.00 N ATOM 665 CA LEU A 43 1.234 2.084 5.245 1.00 0.00 C ATOM 666 C LEU A 43 2.393 1.981 6.240 1.00 0.00 C ATOM 667 O LEU A 43 3.502 1.644 5.870 1.00 0.00 O ATOM 668 CB LEU A 43 1.069 3.551 4.835 1.00 0.00 C ATOM 669 CG LEU A 43 -0.046 3.688 3.790 1.00 0.00 C ATOM 670 CD1 LEU A 43 -0.357 5.173 3.583 1.00 0.00 C ATOM 671 CD2 LEU A 43 0.393 3.061 2.453 1.00 0.00 C ATOM 0 H LEU A 43 -0.616 2.312 6.294 1.00 0.00 H new ATOM 0 HA LEU A 43 1.450 1.471 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.833 4.156 5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.007 3.930 4.429 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.936 3.167 4.144 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -1.149 5.279 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.682 5.612 4.526 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.538 5.687 3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.408 3.166 1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.286 3.569 2.089 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.613 2.004 2.602 1.00 0.00 H new ATOM 683 N GLU A 44 2.156 2.284 7.495 1.00 0.00 N ATOM 684 CA GLU A 44 3.257 2.223 8.513 1.00 0.00 C ATOM 685 C GLU A 44 2.819 1.413 9.738 1.00 0.00 C ATOM 686 O GLU A 44 3.609 1.146 10.620 1.00 0.00 O ATOM 687 CB GLU A 44 3.613 3.644 8.955 1.00 0.00 C ATOM 688 CG GLU A 44 2.350 4.368 9.421 1.00 0.00 C ATOM 689 CD GLU A 44 2.690 5.818 9.774 1.00 0.00 C ATOM 690 OE1 GLU A 44 3.681 6.024 10.457 1.00 0.00 O ATOM 691 OE2 GLU A 44 1.953 6.698 9.361 1.00 0.00 O ATOM 0 H GLU A 44 1.248 2.571 7.859 1.00 0.00 H new ATOM 0 HA GLU A 44 4.123 1.738 8.062 1.00 0.00 H new ATOM 0 HB2 GLU A 44 4.345 3.612 9.762 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.073 4.188 8.130 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.593 4.342 8.637 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.927 3.861 10.289 1.00 0.00 H new ATOM 698 N ARG A 45 1.575 1.019 9.812 1.00 0.00 N ATOM 699 CA ARG A 45 1.126 0.227 10.994 1.00 0.00 C ATOM 700 C ARG A 45 1.592 -1.225 10.843 1.00 0.00 C ATOM 701 O ARG A 45 1.549 -1.789 9.767 1.00 0.00 O ATOM 702 CB ARG A 45 -0.408 0.270 11.098 1.00 0.00 C ATOM 703 CG ARG A 45 -0.881 -0.367 12.433 1.00 0.00 C ATOM 704 CD ARG A 45 -1.261 0.718 13.455 1.00 0.00 C ATOM 705 NE ARG A 45 -0.205 1.769 13.498 1.00 0.00 N ATOM 706 CZ ARG A 45 -0.436 2.904 14.103 1.00 0.00 C ATOM 707 NH1 ARG A 45 -1.584 3.112 14.689 1.00 0.00 N ATOM 708 NH2 ARG A 45 0.485 3.827 14.127 1.00 0.00 N ATOM 0 H ARG A 45 0.857 1.209 9.113 1.00 0.00 H new ATOM 0 HA ARG A 45 1.557 0.654 11.899 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.754 1.302 11.038 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.850 -0.264 10.257 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.738 -1.014 12.248 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.089 -0.995 12.841 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.219 1.164 13.186 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.383 0.273 14.442 1.00 0.00 H new ATOM 0 HE ARG A 45 0.698 1.602 13.055 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -2.302 2.388 14.675 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.763 3.999 15.161 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.384 3.662 13.674 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.306 4.714 14.599 1.00 0.00 H new ATOM 722 N HIS A 46 2.034 -1.836 11.912 1.00 0.00 N ATOM 723 CA HIS A 46 2.501 -3.253 11.825 1.00 0.00 C ATOM 724 C HIS A 46 1.333 -4.147 11.399 1.00 0.00 C ATOM 725 O HIS A 46 0.627 -4.696 12.221 1.00 0.00 O ATOM 726 CB HIS A 46 3.018 -3.703 13.195 1.00 0.00 C ATOM 727 CG HIS A 46 3.728 -5.022 13.055 1.00 0.00 C ATOM 728 ND1 HIS A 46 3.097 -6.233 13.306 1.00 0.00 N ATOM 729 CD2 HIS A 46 5.013 -5.339 12.693 1.00 0.00 C ATOM 730 CE1 HIS A 46 3.997 -7.211 13.090 1.00 0.00 C ATOM 731 NE2 HIS A 46 5.181 -6.721 12.715 1.00 0.00 N ATOM 0 H HIS A 46 2.092 -1.416 12.840 1.00 0.00 H new ATOM 0 HA HIS A 46 3.304 -3.330 11.091 1.00 0.00 H new ATOM 0 HB2 HIS A 46 3.697 -2.954 13.603 1.00 0.00 H new ATOM 0 HB3 HIS A 46 2.188 -3.797 13.896 1.00 0.00 H new ATOM 0 HD2 HIS A 46 5.779 -4.624 12.431 1.00 0.00 H new ATOM 0 HE1 HIS A 46 3.787 -8.264 13.206 1.00 0.00 H new ATOM 0 HE2 HIS A 46 6.027 -7.246 12.492 1.00 0.00 H new ATOM 739 N TRP A 47 1.121 -4.293 10.119 1.00 0.00 N ATOM 740 CA TRP A 47 -0.001 -5.149 9.636 1.00 0.00 C ATOM 741 C TRP A 47 0.216 -5.446 8.139 1.00 0.00 C ATOM 742 O TRP A 47 -0.435 -4.858 7.298 1.00 0.00 O ATOM 743 CB TRP A 47 -1.323 -4.398 9.837 1.00 0.00 C ATOM 744 CG TRP A 47 -2.477 -5.264 9.435 1.00 0.00 C ATOM 745 CD1 TRP A 47 -2.694 -6.529 9.868 1.00 0.00 C ATOM 746 CD2 TRP A 47 -3.577 -4.943 8.538 1.00 0.00 C ATOM 747 NE1 TRP A 47 -3.851 -7.010 9.284 1.00 0.00 N ATOM 748 CE2 TRP A 47 -4.434 -6.074 8.456 1.00 0.00 C ATOM 749 CE3 TRP A 47 -3.914 -3.793 7.790 1.00 0.00 C ATOM 750 CZ2 TRP A 47 -5.586 -6.066 7.654 1.00 0.00 C ATOM 751 CZ3 TRP A 47 -5.074 -3.778 6.983 1.00 0.00 C ATOM 752 CH2 TRP A 47 -5.907 -4.914 6.917 1.00 0.00 C ATOM 0 H TRP A 47 1.678 -3.855 9.385 1.00 0.00 H new ATOM 0 HA TRP A 47 -0.034 -6.086 10.192 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.427 -4.103 10.881 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.323 -3.482 9.246 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -2.065 -7.073 10.557 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.228 -7.944 9.446 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.281 -2.919 7.835 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -6.220 -6.939 7.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -5.323 -2.894 6.415 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -6.793 -4.898 6.299 1.00 0.00 H new ATOM 763 N PRO A 48 1.161 -6.324 7.846 1.00 0.00 N ATOM 764 CA PRO A 48 1.499 -6.681 6.448 1.00 0.00 C ATOM 765 C PRO A 48 0.288 -7.268 5.699 1.00 0.00 C ATOM 766 O PRO A 48 0.270 -7.306 4.486 1.00 0.00 O ATOM 767 CB PRO A 48 2.645 -7.714 6.568 1.00 0.00 C ATOM 768 CG PRO A 48 3.031 -7.808 8.073 1.00 0.00 C ATOM 769 CD PRO A 48 1.974 -7.021 8.873 1.00 0.00 C ATOM 0 HA PRO A 48 1.796 -5.806 5.869 1.00 0.00 H new ATOM 0 HB2 PRO A 48 2.326 -8.686 6.192 1.00 0.00 H new ATOM 0 HB3 PRO A 48 3.503 -7.407 5.970 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.061 -8.848 8.397 1.00 0.00 H new ATOM 0 HG3 PRO A 48 4.025 -7.394 8.240 1.00 0.00 H new ATOM 0 HD2 PRO A 48 1.359 -7.687 9.478 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.442 -6.311 9.555 1.00 0.00 H new ATOM 777 N LYS A 49 -0.721 -7.719 6.393 1.00 0.00 N ATOM 778 CA LYS A 49 -1.901 -8.295 5.681 1.00 0.00 C ATOM 779 C LYS A 49 -2.650 -7.167 4.959 1.00 0.00 C ATOM 780 O LYS A 49 -3.387 -7.401 4.021 1.00 0.00 O ATOM 781 CB LYS A 49 -2.820 -8.991 6.696 1.00 0.00 C ATOM 782 CG LYS A 49 -4.142 -9.420 6.041 1.00 0.00 C ATOM 783 CD LYS A 49 -3.862 -10.343 4.848 1.00 0.00 C ATOM 784 CE LYS A 49 -5.128 -11.129 4.492 1.00 0.00 C ATOM 785 NZ LYS A 49 -5.008 -11.667 3.107 1.00 0.00 N ATOM 0 H LYS A 49 -0.782 -7.715 7.411 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.574 -9.031 4.946 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.315 -9.864 7.110 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.025 -8.317 7.528 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.768 -9.934 6.770 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.695 -8.541 5.709 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -3.535 -9.755 3.991 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -3.052 -11.031 5.091 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.272 -11.946 5.199 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.003 -10.483 4.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -5.868 -12.200 2.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -4.890 -10.880 2.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -4.182 -12.297 3.050 1.00 0.00 H new ATOM 799 N GLY A 50 -2.451 -5.943 5.373 1.00 0.00 N ATOM 800 CA GLY A 50 -3.135 -4.804 4.688 1.00 0.00 C ATOM 801 C GLY A 50 -2.434 -4.533 3.360 1.00 0.00 C ATOM 802 O GLY A 50 -3.040 -4.086 2.406 1.00 0.00 O ATOM 0 H GLY A 50 -1.847 -5.682 6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -4.185 -5.042 4.518 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -3.107 -3.914 5.317 1.00 0.00 H new ATOM 806 N GLU A 51 -1.157 -4.803 3.285 1.00 0.00 N ATOM 807 CA GLU A 51 -0.421 -4.571 2.017 1.00 0.00 C ATOM 808 C GLU A 51 -0.856 -5.628 1.003 1.00 0.00 C ATOM 809 O GLU A 51 -0.958 -5.369 -0.180 1.00 0.00 O ATOM 810 CB GLU A 51 1.082 -4.692 2.269 1.00 0.00 C ATOM 811 CG GLU A 51 1.454 -3.879 3.507 1.00 0.00 C ATOM 812 CD GLU A 51 2.973 -3.888 3.687 1.00 0.00 C ATOM 813 OE1 GLU A 51 3.517 -4.958 3.912 1.00 0.00 O ATOM 814 OE2 GLU A 51 3.566 -2.827 3.594 1.00 0.00 O ATOM 0 H GLU A 51 -0.595 -5.175 4.051 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.639 -3.574 1.635 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.355 -5.738 2.411 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.638 -4.332 1.403 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.096 -2.855 3.403 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.970 -4.298 4.389 1.00 0.00 H new ATOM 821 N GLN A 52 -1.123 -6.822 1.464 1.00 0.00 N ATOM 822 CA GLN A 52 -1.564 -7.895 0.535 1.00 0.00 C ATOM 823 C GLN A 52 -2.869 -7.453 -0.126 1.00 0.00 C ATOM 824 O GLN A 52 -3.073 -7.639 -1.306 1.00 0.00 O ATOM 825 CB GLN A 52 -1.793 -9.199 1.311 1.00 0.00 C ATOM 826 CG GLN A 52 -0.546 -9.553 2.128 1.00 0.00 C ATOM 827 CD GLN A 52 0.540 -10.109 1.204 1.00 0.00 C ATOM 828 OE1 GLN A 52 0.258 -10.529 0.099 1.00 0.00 O ATOM 829 NE2 GLN A 52 1.780 -10.131 1.612 1.00 0.00 N ATOM 0 H GLN A 52 -1.054 -7.097 2.444 1.00 0.00 H new ATOM 0 HA GLN A 52 -0.799 -8.070 -0.221 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -2.652 -9.091 1.973 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.024 -10.008 0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -0.177 -8.668 2.647 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -0.798 -10.289 2.892 1.00 0.00 H new ATOM 0 HE21 GLN A 52 2.018 -9.779 2.539 1.00 0.00 H new ATOM 0 HE22 GLN A 52 2.511 -10.500 1.004 1.00 0.00 H new ATOM 838 N ILE A 53 -3.749 -6.850 0.626 1.00 0.00 N ATOM 839 CA ILE A 53 -5.036 -6.383 0.036 1.00 0.00 C ATOM 840 C ILE A 53 -4.731 -5.491 -1.171 1.00 0.00 C ATOM 841 O ILE A 53 -5.209 -5.718 -2.265 1.00 0.00 O ATOM 842 CB ILE A 53 -5.816 -5.580 1.094 1.00 0.00 C ATOM 843 CG1 ILE A 53 -6.305 -6.536 2.195 1.00 0.00 C ATOM 844 CG2 ILE A 53 -7.021 -4.883 0.448 1.00 0.00 C ATOM 845 CD1 ILE A 53 -6.914 -5.747 3.372 1.00 0.00 C ATOM 0 H ILE A 53 -3.633 -6.661 1.622 1.00 0.00 H new ATOM 0 HA ILE A 53 -5.636 -7.236 -0.282 1.00 0.00 H new ATOM 0 HB ILE A 53 -5.160 -4.823 1.525 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -7.049 -7.220 1.786 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -5.474 -7.145 2.550 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -7.564 -4.319 1.206 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -6.674 -4.204 -0.331 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -7.682 -5.631 0.009 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -7.253 -6.443 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -6.160 -5.082 3.793 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -7.760 -5.158 3.017 1.00 0.00 H new ATOM 857 N ILE A 54 -3.946 -4.470 -0.971 1.00 0.00 N ATOM 858 CA ILE A 54 -3.613 -3.538 -2.086 1.00 0.00 C ATOM 859 C ILE A 54 -2.759 -4.224 -3.159 1.00 0.00 C ATOM 860 O ILE A 54 -3.118 -4.258 -4.318 1.00 0.00 O ATOM 861 CB ILE A 54 -2.841 -2.354 -1.509 1.00 0.00 C ATOM 862 CG1 ILE A 54 -3.748 -1.592 -0.528 1.00 0.00 C ATOM 863 CG2 ILE A 54 -2.415 -1.432 -2.653 1.00 0.00 C ATOM 864 CD1 ILE A 54 -2.903 -0.755 0.456 1.00 0.00 C ATOM 0 H ILE A 54 -3.517 -4.239 -0.075 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.540 -3.210 -2.557 1.00 0.00 H new ATOM 0 HB ILE A 54 -1.955 -2.704 -0.980 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -4.424 -0.940 -1.081 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.368 -2.298 0.025 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -1.863 -0.583 -2.250 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -1.779 -1.982 -3.346 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -3.299 -1.073 -3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -3.563 -0.224 1.142 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -2.246 -1.414 1.023 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -2.303 -0.035 -0.101 1.00 0.00 H new ATOM 876 N ALA A 55 -1.620 -4.740 -2.793 1.00 0.00 N ATOM 877 CA ALA A 55 -0.741 -5.383 -3.810 1.00 0.00 C ATOM 878 C ALA A 55 -1.509 -6.493 -4.526 1.00 0.00 C ATOM 879 O ALA A 55 -1.345 -6.708 -5.710 1.00 0.00 O ATOM 880 CB ALA A 55 0.489 -5.972 -3.118 1.00 0.00 C ATOM 0 H ALA A 55 -1.260 -4.745 -1.839 1.00 0.00 H new ATOM 0 HA ALA A 55 -0.425 -4.638 -4.540 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.133 -6.443 -3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 55 1.038 -5.177 -2.613 1.00 0.00 H new ATOM 0 HB3 ALA A 55 0.174 -6.716 -2.387 1.00 0.00 H new ATOM 886 N ASN A 56 -2.351 -7.194 -3.824 1.00 0.00 N ATOM 887 CA ASN A 56 -3.133 -8.281 -4.476 1.00 0.00 C ATOM 888 C ASN A 56 -3.950 -7.687 -5.625 1.00 0.00 C ATOM 889 O ASN A 56 -4.136 -8.305 -6.655 1.00 0.00 O ATOM 890 CB ASN A 56 -4.070 -8.933 -3.454 1.00 0.00 C ATOM 891 CG ASN A 56 -4.995 -9.926 -4.163 1.00 0.00 C ATOM 892 OD1 ASN A 56 -6.054 -9.560 -4.630 1.00 0.00 O ATOM 893 ND2 ASN A 56 -4.634 -11.176 -4.262 1.00 0.00 N ATOM 0 H ASN A 56 -2.533 -7.063 -2.829 1.00 0.00 H new ATOM 0 HA ASN A 56 -2.453 -9.040 -4.864 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -3.488 -9.446 -2.688 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -4.660 -8.169 -2.948 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -5.242 -11.847 -4.732 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.744 -11.482 -3.869 1.00 0.00 H new ATOM 900 N ALA A 57 -4.446 -6.493 -5.449 1.00 0.00 N ATOM 901 CA ALA A 57 -5.256 -5.851 -6.523 1.00 0.00 C ATOM 902 C ALA A 57 -4.398 -5.639 -7.773 1.00 0.00 C ATOM 903 O ALA A 57 -4.896 -5.620 -8.881 1.00 0.00 O ATOM 904 CB ALA A 57 -5.786 -4.503 -6.024 1.00 0.00 C ATOM 0 H ALA A 57 -4.325 -5.933 -4.605 1.00 0.00 H new ATOM 0 HA ALA A 57 -6.094 -6.501 -6.777 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -6.379 -4.032 -6.808 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -6.409 -4.660 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -4.948 -3.856 -5.765 1.00 0.00 H new ATOM 910 N LEU A 58 -3.110 -5.478 -7.611 1.00 0.00 N ATOM 911 CA LEU A 58 -2.220 -5.267 -8.793 1.00 0.00 C ATOM 912 C LEU A 58 -1.682 -6.620 -9.263 1.00 0.00 C ATOM 913 O LEU A 58 -0.740 -6.691 -10.028 1.00 0.00 O ATOM 914 CB LEU A 58 -1.043 -4.367 -8.392 1.00 0.00 C ATOM 915 CG LEU A 58 -1.466 -2.889 -8.389 1.00 0.00 C ATOM 916 CD1 LEU A 58 -0.401 -2.076 -7.641 1.00 0.00 C ATOM 917 CD2 LEU A 58 -1.600 -2.359 -9.832 1.00 0.00 C ATOM 0 H LEU A 58 -2.635 -5.484 -6.709 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.784 -4.793 -9.596 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -0.683 -4.650 -7.403 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -0.215 -4.512 -9.086 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.433 -2.792 -7.896 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -0.687 -1.024 -7.630 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.318 -2.440 -6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 58 0.560 -2.185 -8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -1.900 -1.311 -9.808 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -0.642 -2.451 -10.344 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.353 -2.940 -10.365 1.00 0.00 H new ATOM 929 N GLU A 59 -2.271 -7.690 -8.808 1.00 0.00 N ATOM 930 CA GLU A 59 -1.797 -9.041 -9.224 1.00 0.00 C ATOM 931 C GLU A 59 -0.289 -9.173 -8.975 1.00 0.00 C ATOM 932 O GLU A 59 0.340 -10.098 -9.448 1.00 0.00 O ATOM 933 CB GLU A 59 -2.087 -9.253 -10.708 1.00 0.00 C ATOM 934 CG GLU A 59 -3.586 -9.478 -10.902 1.00 0.00 C ATOM 935 CD GLU A 59 -3.978 -10.850 -10.350 1.00 0.00 C ATOM 936 OE1 GLU A 59 -3.131 -11.728 -10.339 1.00 0.00 O ATOM 937 OE2 GLU A 59 -5.121 -10.999 -9.948 1.00 0.00 O ATOM 0 H GLU A 59 -3.062 -7.688 -8.164 1.00 0.00 H new ATOM 0 HA GLU A 59 -2.322 -9.794 -8.637 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -1.760 -8.386 -11.282 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.527 -10.111 -11.081 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -4.150 -8.696 -10.393 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -3.839 -9.416 -11.960 1.00 0.00 H new ATOM 944 N THR A 60 0.300 -8.255 -8.234 1.00 0.00 N ATOM 945 CA THR A 60 1.776 -8.331 -7.956 1.00 0.00 C ATOM 946 C THR A 60 2.015 -8.657 -6.474 1.00 0.00 C ATOM 947 O THR A 60 1.119 -9.076 -5.768 1.00 0.00 O ATOM 948 CB THR A 60 2.443 -6.993 -8.325 1.00 0.00 C ATOM 949 OG1 THR A 60 3.844 -7.189 -8.449 1.00 0.00 O ATOM 950 CG2 THR A 60 2.172 -5.935 -7.250 1.00 0.00 C ATOM 0 H THR A 60 -0.177 -7.459 -7.811 1.00 0.00 H new ATOM 0 HA THR A 60 2.216 -9.123 -8.561 1.00 0.00 H new ATOM 0 HB THR A 60 2.026 -6.643 -9.269 1.00 0.00 H new ATOM 0 HG1 THR A 60 4.206 -6.558 -9.106 1.00 0.00 H new ATOM 0 HG21 THR A 60 2.653 -4.998 -7.532 1.00 0.00 H new ATOM 0 HG22 THR A 60 1.097 -5.778 -7.157 1.00 0.00 H new ATOM 0 HG23 THR A 60 2.573 -6.275 -6.295 1.00 0.00 H new ATOM 958 N LYS A 61 3.229 -8.478 -6.005 1.00 0.00 N ATOM 959 CA LYS A 61 3.559 -8.784 -4.575 1.00 0.00 C ATOM 960 C LYS A 61 3.811 -7.466 -3.813 1.00 0.00 C ATOM 961 O LYS A 61 4.283 -6.518 -4.407 1.00 0.00 O ATOM 962 CB LYS A 61 4.847 -9.619 -4.538 1.00 0.00 C ATOM 963 CG LYS A 61 4.670 -10.911 -5.355 1.00 0.00 C ATOM 964 CD LYS A 61 6.043 -11.431 -5.822 1.00 0.00 C ATOM 965 CE LYS A 61 6.574 -10.615 -7.018 1.00 0.00 C ATOM 966 NZ LYS A 61 7.398 -9.476 -6.520 1.00 0.00 N ATOM 0 H LYS A 61 4.012 -8.130 -6.558 1.00 0.00 H new ATOM 0 HA LYS A 61 2.733 -9.327 -4.115 1.00 0.00 H new ATOM 0 HB2 LYS A 61 5.677 -9.038 -4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 61 5.100 -9.865 -3.507 1.00 0.00 H new ATOM 0 HG2 LYS A 61 4.172 -11.668 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.031 -10.721 -6.218 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.754 -11.377 -4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.960 -12.481 -6.103 1.00 0.00 H new ATOM 0 HE2 LYS A 61 7.172 -11.252 -7.669 1.00 0.00 H new ATOM 0 HE3 LYS A 61 5.742 -10.241 -7.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.083 -8.595 -6.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 7.288 -9.393 -5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 8.398 -9.645 -6.749 1.00 0.00 H new ATOM 980 N PRO A 62 3.531 -7.429 -2.518 1.00 0.00 N ATOM 981 CA PRO A 62 3.782 -6.206 -1.731 1.00 0.00 C ATOM 982 C PRO A 62 5.284 -5.880 -1.789 1.00 0.00 C ATOM 983 O PRO A 62 5.692 -4.748 -1.627 1.00 0.00 O ATOM 984 CB PRO A 62 3.325 -6.552 -0.290 1.00 0.00 C ATOM 985 CG PRO A 62 2.930 -8.056 -0.280 1.00 0.00 C ATOM 986 CD PRO A 62 2.956 -8.554 -1.743 1.00 0.00 C ATOM 0 HA PRO A 62 3.249 -5.331 -2.104 1.00 0.00 H new ATOM 0 HB2 PRO A 62 4.126 -6.360 0.424 1.00 0.00 H new ATOM 0 HB3 PRO A 62 2.480 -5.930 0.005 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.625 -8.631 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 62 1.938 -8.189 0.152 1.00 0.00 H new ATOM 0 HD2 PRO A 62 3.563 -9.454 -1.843 1.00 0.00 H new ATOM 0 HD3 PRO A 62 1.955 -8.804 -2.093 1.00 0.00 H new ATOM 994 N GLU A 63 6.099 -6.876 -2.020 1.00 0.00 N ATOM 995 CA GLU A 63 7.574 -6.651 -2.097 1.00 0.00 C ATOM 996 C GLU A 63 7.896 -5.712 -3.267 1.00 0.00 C ATOM 997 O GLU A 63 9.009 -5.244 -3.408 1.00 0.00 O ATOM 998 CB GLU A 63 8.291 -7.990 -2.307 1.00 0.00 C ATOM 999 CG GLU A 63 7.625 -9.076 -1.457 1.00 0.00 C ATOM 1000 CD GLU A 63 8.465 -10.351 -1.514 1.00 0.00 C ATOM 1001 OE1 GLU A 63 8.478 -10.981 -2.559 1.00 0.00 O ATOM 1002 OE2 GLU A 63 9.082 -10.678 -0.513 1.00 0.00 O ATOM 0 H GLU A 63 5.804 -7.842 -2.160 1.00 0.00 H new ATOM 0 HA GLU A 63 7.914 -6.199 -1.166 1.00 0.00 H new ATOM 0 HB2 GLU A 63 8.258 -8.269 -3.360 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.342 -7.896 -2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 63 7.528 -8.737 -0.426 1.00 0.00 H new ATOM 0 HG3 GLU A 63 6.618 -9.274 -1.824 1.00 0.00 H new ATOM 1009 N VAL A 64 6.938 -5.443 -4.114 1.00 0.00 N ATOM 1010 CA VAL A 64 7.198 -4.545 -5.282 1.00 0.00 C ATOM 1011 C VAL A 64 6.911 -3.102 -4.878 1.00 0.00 C ATOM 1012 O VAL A 64 7.528 -2.174 -5.363 1.00 0.00 O ATOM 1013 CB VAL A 64 6.276 -4.934 -6.442 1.00 0.00 C ATOM 1014 CG1 VAL A 64 6.624 -4.091 -7.672 1.00 0.00 C ATOM 1015 CG2 VAL A 64 6.452 -6.423 -6.768 1.00 0.00 C ATOM 0 H VAL A 64 5.987 -5.805 -4.049 1.00 0.00 H new ATOM 0 HA VAL A 64 8.238 -4.644 -5.593 1.00 0.00 H new ATOM 0 HB VAL A 64 5.240 -4.752 -6.158 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.969 -4.366 -8.499 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.490 -3.035 -7.439 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.661 -4.271 -7.955 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.794 -6.695 -7.594 1.00 0.00 H new ATOM 0 HG22 VAL A 64 7.487 -6.614 -7.051 1.00 0.00 H new ATOM 0 HG23 VAL A 64 6.200 -7.020 -5.891 1.00 0.00 H new ATOM 1025 N ILE A 65 5.982 -2.907 -3.984 1.00 0.00 N ATOM 1026 CA ILE A 65 5.653 -1.527 -3.532 1.00 0.00 C ATOM 1027 C ILE A 65 6.558 -1.171 -2.344 1.00 0.00 C ATOM 1028 O ILE A 65 6.797 -0.018 -2.053 1.00 0.00 O ATOM 1029 CB ILE A 65 4.176 -1.478 -3.123 1.00 0.00 C ATOM 1030 CG1 ILE A 65 3.293 -1.720 -4.370 1.00 0.00 C ATOM 1031 CG2 ILE A 65 3.856 -0.110 -2.518 1.00 0.00 C ATOM 1032 CD1 ILE A 65 1.924 -2.280 -3.952 1.00 0.00 C ATOM 0 H ILE A 65 5.434 -3.647 -3.545 1.00 0.00 H new ATOM 0 HA ILE A 65 5.819 -0.806 -4.333 1.00 0.00 H new ATOM 0 HB ILE A 65 3.975 -2.251 -2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 65 3.160 -0.787 -4.917 1.00 0.00 H new ATOM 0 HG13 ILE A 65 3.788 -2.418 -5.045 1.00 0.00 H new ATOM 0 HG21 ILE A 65 2.806 -0.077 -2.228 1.00 0.00 H new ATOM 0 HG22 ILE A 65 4.480 0.054 -1.640 1.00 0.00 H new ATOM 0 HG23 ILE A 65 4.054 0.669 -3.255 1.00 0.00 H new ATOM 0 HD11 ILE A 65 1.312 -2.446 -4.839 1.00 0.00 H new ATOM 0 HD12 ILE A 65 2.063 -3.224 -3.425 1.00 0.00 H new ATOM 0 HD13 ILE A 65 1.425 -1.568 -3.295 1.00 0.00 H new ATOM 1044 N TRP A 66 7.093 -2.169 -1.682 1.00 0.00 N ATOM 1045 CA TRP A 66 8.020 -1.931 -0.524 1.00 0.00 C ATOM 1046 C TRP A 66 9.263 -2.830 -0.706 1.00 0.00 C ATOM 1047 O TRP A 66 9.382 -3.843 -0.048 1.00 0.00 O ATOM 1048 CB TRP A 66 7.290 -2.295 0.774 1.00 0.00 C ATOM 1049 CG TRP A 66 6.204 -1.299 1.012 1.00 0.00 C ATOM 1050 CD1 TRP A 66 6.380 -0.075 1.564 1.00 0.00 C ATOM 1051 CD2 TRP A 66 4.786 -1.410 0.706 1.00 0.00 C ATOM 1052 NE1 TRP A 66 5.160 0.578 1.607 1.00 0.00 N ATOM 1053 CE2 TRP A 66 4.145 -0.200 1.091 1.00 0.00 C ATOM 1054 CE3 TRP A 66 3.998 -2.433 0.132 1.00 0.00 C ATOM 1055 CZ2 TRP A 66 2.768 -0.011 0.909 1.00 0.00 C ATOM 1056 CZ3 TRP A 66 2.610 -2.246 -0.054 1.00 0.00 C ATOM 1057 CH2 TRP A 66 1.997 -1.036 0.334 1.00 0.00 C ATOM 0 H TRP A 66 6.926 -3.152 -1.896 1.00 0.00 H new ATOM 0 HA TRP A 66 8.328 -0.886 -0.479 1.00 0.00 H new ATOM 0 HB2 TRP A 66 6.872 -3.299 0.703 1.00 0.00 H new ATOM 0 HB3 TRP A 66 7.988 -2.299 1.611 1.00 0.00 H new ATOM 0 HD1 TRP A 66 7.320 0.327 1.914 1.00 0.00 H new ATOM 0 HE1 TRP A 66 5.028 1.520 1.975 1.00 0.00 H new ATOM 0 HE3 TRP A 66 4.459 -3.363 -0.166 1.00 0.00 H new ATOM 0 HZ2 TRP A 66 2.302 0.916 1.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 66 2.016 -3.033 -0.495 1.00 0.00 H new ATOM 0 HH2 TRP A 66 0.936 -0.897 0.189 1.00 0.00 H new ATOM 1068 N PRO A 67 10.137 -2.457 -1.630 1.00 0.00 N ATOM 1069 CA PRO A 67 11.345 -3.257 -1.944 1.00 0.00 C ATOM 1070 C PRO A 67 12.408 -3.193 -0.829 1.00 0.00 C ATOM 1071 O PRO A 67 12.667 -4.165 -0.147 1.00 0.00 O ATOM 1072 CB PRO A 67 11.895 -2.626 -3.250 1.00 0.00 C ATOM 1073 CG PRO A 67 11.146 -1.279 -3.461 1.00 0.00 C ATOM 1074 CD PRO A 67 9.998 -1.220 -2.431 1.00 0.00 C ATOM 0 HA PRO A 67 11.100 -4.314 -2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 67 12.970 -2.461 -3.175 1.00 0.00 H new ATOM 0 HB3 PRO A 67 11.734 -3.293 -4.097 1.00 0.00 H new ATOM 0 HG2 PRO A 67 11.825 -0.437 -3.326 1.00 0.00 H new ATOM 0 HG3 PRO A 67 10.754 -1.213 -4.476 1.00 0.00 H new ATOM 0 HD2 PRO A 67 10.077 -0.332 -1.803 1.00 0.00 H new ATOM 0 HD3 PRO A 67 9.027 -1.176 -2.924 1.00 0.00 H new