USER MOD reduce.3.24.130724 H: found=0, std=0, add=434, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 10 GLN : amide:sc= 0.635 K(o=1.4,f=-8.6!) USER MOD Set 1.2: A 61 LYS NZ :NH3+ 167:sc= 0.739 (180deg=-0.366) USER MOD Single : A 8 SER OG : rot -101:sc= 1.26 USER MOD Single : A 9 TYR OH : rot -147:sc= 0.0116 USER MOD Single : A 13 TYR OH : rot 112:sc= 0.969 USER MOD Single : A 14 SER OG : rot 180:sc= 0.783 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.74 K(o=-0.74,f=-5.2!) USER MOD Single : A 19 ASN : amide:sc= 1.12 K(o=1.1,f=-0.0044) USER MOD Single : A 34 MET CE :methyl -123:sc= -3.38! (180deg=-4.23!) USER MOD Single : A 36 LYS NZ :NH3+ 141:sc= 0.0965 (180deg=-0.343) USER MOD Single : A 37 CYS SG : rot 117:sc= 0.103 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 59:sc= 0.636 USER MOD Single : A 49 THR OG1 : rot 7:sc= 0.615 USER MOD Single : A 50 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0172) USER MOD Single : A 51 GLN : amide:sc= -0.922 K(o=-0.92,f=-4.2!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot -122:sc= 0.0859 USER MOD ----------------------------------------------------------------- ATOM 93 N PHE A 7 -9.369 -8.816 0.078 1.00 0.00 N ATOM 94 CA PHE A 7 -8.141 -8.528 0.810 1.00 0.00 C ATOM 95 C PHE A 7 -7.979 -7.042 1.077 1.00 0.00 C ATOM 96 O PHE A 7 -7.713 -6.245 0.176 1.00 0.00 O ATOM 97 CB PHE A 7 -6.906 -9.078 0.096 1.00 0.00 C ATOM 98 CG PHE A 7 -6.550 -10.472 0.520 1.00 0.00 C ATOM 99 CD1 PHE A 7 -5.757 -10.687 1.635 1.00 0.00 C ATOM 100 CD2 PHE A 7 -7.009 -11.568 -0.192 1.00 0.00 C ATOM 101 CE1 PHE A 7 -5.426 -11.966 2.032 1.00 0.00 C ATOM 102 CE2 PHE A 7 -6.680 -12.853 0.199 1.00 0.00 C ATOM 103 CZ PHE A 7 -5.888 -13.051 1.313 1.00 0.00 C ATOM 0 HA PHE A 7 -8.229 -9.038 1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -7.081 -9.066 -0.980 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -6.059 -8.419 0.289 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.393 -9.842 2.201 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -7.631 -11.417 -1.062 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.807 -12.119 2.904 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.042 -13.700 -0.365 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.630 -14.053 1.622 1.00 0.00 H new ATOM 113 N SER A 8 -8.132 -6.691 2.335 1.00 0.00 N ATOM 114 CA SER A 8 -7.839 -5.356 2.804 1.00 0.00 C ATOM 115 C SER A 8 -6.666 -5.423 3.770 1.00 0.00 C ATOM 116 O SER A 8 -6.626 -6.290 4.643 1.00 0.00 O ATOM 117 CB SER A 8 -9.065 -4.753 3.495 1.00 0.00 C ATOM 118 OG SER A 8 -10.175 -4.699 2.613 1.00 0.00 O ATOM 0 H SER A 8 -8.464 -7.325 3.062 1.00 0.00 H new ATOM 0 HA SER A 8 -7.581 -4.719 1.958 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.322 -5.348 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 8 -8.829 -3.750 3.849 1.00 0.00 H new ATOM 0 HG SER A 8 -10.279 -3.786 2.273 1.00 0.00 H new ATOM 124 N TYR A 9 -5.693 -4.550 3.600 1.00 0.00 N ATOM 125 CA TYR A 9 -4.566 -4.527 4.510 1.00 0.00 C ATOM 126 C TYR A 9 -4.562 -3.241 5.309 1.00 0.00 C ATOM 127 O TYR A 9 -5.079 -2.219 4.863 1.00 0.00 O ATOM 128 CB TYR A 9 -3.229 -4.640 3.776 1.00 0.00 C ATOM 129 CG TYR A 9 -3.095 -5.814 2.830 1.00 0.00 C ATOM 130 CD1 TYR A 9 -3.575 -7.074 3.151 1.00 0.00 C ATOM 131 CD2 TYR A 9 -2.460 -5.648 1.614 1.00 0.00 C ATOM 132 CE1 TYR A 9 -3.424 -8.136 2.278 1.00 0.00 C ATOM 133 CE2 TYR A 9 -2.299 -6.699 0.737 1.00 0.00 C ATOM 134 CZ TYR A 9 -2.783 -7.943 1.072 1.00 0.00 C ATOM 135 OH TYR A 9 -2.618 -8.995 0.203 1.00 0.00 O ATOM 0 H TYR A 9 -5.659 -3.857 2.852 1.00 0.00 H new ATOM 0 HA TYR A 9 -4.678 -5.389 5.168 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -3.067 -3.722 3.211 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.433 -4.702 4.518 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.074 -7.229 4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.081 -4.673 1.345 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -3.806 -9.112 2.539 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.796 -6.547 -0.207 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.774 -8.888 -0.284 1.00 0.00 H new ATOM 145 N GLN A 10 -3.969 -3.292 6.484 1.00 0.00 N ATOM 146 CA GLN A 10 -3.755 -2.096 7.266 1.00 0.00 C ATOM 147 C GLN A 10 -2.270 -1.790 7.285 1.00 0.00 C ATOM 148 O GLN A 10 -1.450 -2.682 7.502 1.00 0.00 O ATOM 149 CB GLN A 10 -4.268 -2.258 8.693 1.00 0.00 C ATOM 150 CG GLN A 10 -4.281 -0.949 9.464 1.00 0.00 C ATOM 151 CD GLN A 10 -4.492 -1.146 10.950 1.00 0.00 C ATOM 152 OE1 GLN A 10 -4.096 -2.170 11.508 1.00 0.00 O ATOM 153 NE2 GLN A 10 -5.094 -0.164 11.598 1.00 0.00 N ATOM 0 H GLN A 10 -3.627 -4.150 6.917 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.309 -1.276 6.810 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.277 -2.670 8.667 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.643 -2.979 9.220 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.338 -0.427 9.302 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.071 -0.309 9.071 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.405 0.666 11.092 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.248 -0.236 12.604 1.00 0.00 H new ATOM 162 N ALA A 11 -1.931 -0.539 7.071 1.00 0.00 N ATOM 163 CA ALA A 11 -0.549 -0.121 6.991 1.00 0.00 C ATOM 164 C ALA A 11 0.119 -0.224 8.350 1.00 0.00 C ATOM 165 O ALA A 11 -0.457 0.150 9.374 1.00 0.00 O ATOM 166 CB ALA A 11 -0.482 1.303 6.478 1.00 0.00 C ATOM 0 H ALA A 11 -2.604 0.217 6.948 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.018 -0.778 6.302 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.559 1.619 6.417 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.935 1.355 5.488 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.022 1.961 7.159 1.00 0.00 H new ATOM 172 N LEU A 12 1.327 -0.765 8.343 1.00 0.00 N ATOM 173 CA LEU A 12 2.111 -0.926 9.553 1.00 0.00 C ATOM 174 C LEU A 12 2.714 0.402 9.969 1.00 0.00 C ATOM 175 O LEU A 12 2.791 0.713 11.155 1.00 0.00 O ATOM 176 CB LEU A 12 3.215 -1.965 9.328 1.00 0.00 C ATOM 177 CG LEU A 12 2.741 -3.416 9.242 1.00 0.00 C ATOM 178 CD1 LEU A 12 3.439 -4.139 8.108 1.00 0.00 C ATOM 179 CD2 LEU A 12 2.993 -4.135 10.560 1.00 0.00 C ATOM 0 H LEU A 12 1.789 -1.104 7.499 1.00 0.00 H new ATOM 0 HA LEU A 12 1.458 -1.275 10.352 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.742 -1.717 8.406 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.938 -1.884 10.140 1.00 0.00 H new ATOM 0 HG LEU A 12 1.669 -3.416 9.043 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.088 -5.170 8.063 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.216 -3.639 7.166 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.516 -4.129 8.278 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.650 -5.167 10.483 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.060 -4.123 10.783 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.450 -3.631 11.359 1.00 0.00 H new ATOM 191 N TYR A 13 3.131 1.179 8.981 1.00 0.00 N ATOM 192 CA TYR A 13 3.691 2.494 9.223 1.00 0.00 C ATOM 193 C TYR A 13 3.605 3.347 7.966 1.00 0.00 C ATOM 194 O TYR A 13 3.244 2.851 6.897 1.00 0.00 O ATOM 195 CB TYR A 13 5.134 2.405 9.748 1.00 0.00 C ATOM 196 CG TYR A 13 6.087 1.553 8.936 1.00 0.00 C ATOM 197 CD1 TYR A 13 6.081 0.170 9.052 1.00 0.00 C ATOM 198 CD2 TYR A 13 7.023 2.135 8.092 1.00 0.00 C ATOM 199 CE1 TYR A 13 6.978 -0.611 8.351 1.00 0.00 C ATOM 200 CE2 TYR A 13 7.920 1.362 7.379 1.00 0.00 C ATOM 201 CZ TYR A 13 7.895 -0.011 7.514 1.00 0.00 C ATOM 202 OH TYR A 13 8.797 -0.788 6.819 1.00 0.00 O ATOM 0 H TYR A 13 3.090 0.916 7.996 1.00 0.00 H new ATOM 0 HA TYR A 13 3.100 2.977 10.001 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.541 3.415 9.806 1.00 0.00 H new ATOM 0 HB3 TYR A 13 5.106 2.014 10.765 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.361 -0.304 9.703 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.051 3.210 7.991 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.962 -1.686 8.458 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.636 1.830 6.720 1.00 0.00 H new ATOM 0 HH TYR A 13 8.592 -0.749 5.861 1.00 0.00 H new ATOM 212 N SER A 14 3.921 4.624 8.108 1.00 0.00 N ATOM 213 CA SER A 14 3.772 5.580 7.019 1.00 0.00 C ATOM 214 C SER A 14 4.854 5.387 5.959 1.00 0.00 C ATOM 215 O SER A 14 6.001 5.076 6.281 1.00 0.00 O ATOM 216 CB SER A 14 3.820 7.007 7.572 1.00 0.00 C ATOM 217 OG SER A 14 2.844 7.191 8.589 1.00 0.00 O ATOM 0 H SER A 14 4.285 5.026 8.972 1.00 0.00 H new ATOM 0 HA SER A 14 2.806 5.409 6.544 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.812 7.212 7.974 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.649 7.720 6.765 1.00 0.00 H new ATOM 0 HG SER A 14 2.894 8.109 8.928 1.00 0.00 H new ATOM 223 N TYR A 15 4.484 5.557 4.693 1.00 0.00 N ATOM 224 CA TYR A 15 5.445 5.457 3.595 1.00 0.00 C ATOM 225 C TYR A 15 5.225 6.559 2.568 1.00 0.00 C ATOM 226 O TYR A 15 4.089 6.882 2.211 1.00 0.00 O ATOM 227 CB TYR A 15 5.355 4.092 2.907 1.00 0.00 C ATOM 228 CG TYR A 15 6.296 3.931 1.733 1.00 0.00 C ATOM 229 CD1 TYR A 15 7.657 3.725 1.921 1.00 0.00 C ATOM 230 CD2 TYR A 15 5.814 3.980 0.432 1.00 0.00 C ATOM 231 CE1 TYR A 15 8.510 3.574 0.842 1.00 0.00 C ATOM 232 CE2 TYR A 15 6.659 3.827 -0.648 1.00 0.00 C ATOM 233 CZ TYR A 15 8.004 3.624 -0.441 1.00 0.00 C ATOM 234 OH TYR A 15 8.847 3.470 -1.518 1.00 0.00 O ATOM 0 H TYR A 15 3.529 5.764 4.401 1.00 0.00 H new ATOM 0 HA TYR A 15 6.439 5.572 4.026 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.567 3.313 3.639 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.332 3.936 2.564 1.00 0.00 H new ATOM 0 HD1 TYR A 15 8.055 3.682 2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.760 4.141 0.262 1.00 0.00 H new ATOM 0 HE1 TYR A 15 9.566 3.418 1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.266 3.866 -1.653 1.00 0.00 H new ATOM 0 HH TYR A 15 8.331 3.530 -2.349 1.00 0.00 H new ATOM 244 N ILE A 16 6.328 7.111 2.086 1.00 0.00 N ATOM 245 CA ILE A 16 6.302 8.166 1.092 1.00 0.00 C ATOM 246 C ILE A 16 6.674 7.604 -0.277 1.00 0.00 C ATOM 247 O ILE A 16 7.798 7.150 -0.489 1.00 0.00 O ATOM 248 CB ILE A 16 7.276 9.306 1.467 1.00 0.00 C ATOM 249 CG1 ILE A 16 6.850 9.955 2.788 1.00 0.00 C ATOM 250 CG2 ILE A 16 7.353 10.350 0.358 1.00 0.00 C ATOM 251 CD1 ILE A 16 5.445 10.527 2.757 1.00 0.00 C ATOM 0 H ILE A 16 7.267 6.837 2.376 1.00 0.00 H new ATOM 0 HA ILE A 16 5.291 8.572 1.057 1.00 0.00 H new ATOM 0 HB ILE A 16 8.270 8.877 1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 16 6.914 9.214 3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 16 7.552 10.751 3.035 1.00 0.00 H new ATOM 0 HG21 ILE A 16 8.045 11.140 0.649 1.00 0.00 H new ATOM 0 HG22 ILE A 16 7.704 9.880 -0.561 1.00 0.00 H new ATOM 0 HG23 ILE A 16 6.364 10.778 0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.211 10.970 3.725 1.00 0.00 H new ATOM 0 HD12 ILE A 16 5.380 11.292 1.983 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.733 9.731 2.541 1.00 0.00 H new ATOM 263 N PRO A 17 5.717 7.603 -1.210 1.00 0.00 N ATOM 264 CA PRO A 17 5.925 7.089 -2.565 1.00 0.00 C ATOM 265 C PRO A 17 6.906 7.939 -3.366 1.00 0.00 C ATOM 266 O PRO A 17 6.845 9.172 -3.344 1.00 0.00 O ATOM 267 CB PRO A 17 4.530 7.160 -3.199 1.00 0.00 C ATOM 268 CG PRO A 17 3.585 7.341 -2.063 1.00 0.00 C ATOM 269 CD PRO A 17 4.350 8.097 -1.022 1.00 0.00 C ATOM 0 HA PRO A 17 6.354 6.087 -2.551 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.461 7.989 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.305 6.250 -3.755 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.698 7.892 -2.375 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.245 6.379 -1.679 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.284 9.175 -1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.979 7.892 -0.018 1.00 0.00 H new ATOM 277 N GLN A 18 7.800 7.273 -4.083 1.00 0.00 N ATOM 278 CA GLN A 18 8.773 7.958 -4.922 1.00 0.00 C ATOM 279 C GLN A 18 8.185 8.180 -6.303 1.00 0.00 C ATOM 280 O GLN A 18 8.753 8.877 -7.142 1.00 0.00 O ATOM 281 CB GLN A 18 10.060 7.138 -5.015 1.00 0.00 C ATOM 282 CG GLN A 18 10.626 6.743 -3.658 1.00 0.00 C ATOM 283 CD GLN A 18 11.206 7.915 -2.881 1.00 0.00 C ATOM 284 OE1 GLN A 18 10.775 9.062 -3.029 1.00 0.00 O ATOM 285 NE2 GLN A 18 12.187 7.631 -2.041 1.00 0.00 N ATOM 0 H GLN A 18 7.872 6.256 -4.100 1.00 0.00 H new ATOM 0 HA GLN A 18 9.013 8.924 -4.479 1.00 0.00 H new ATOM 0 HB2 GLN A 18 9.866 6.236 -5.596 1.00 0.00 H new ATOM 0 HB3 GLN A 18 10.809 7.713 -5.559 1.00 0.00 H new ATOM 0 HG2 GLN A 18 9.838 6.278 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.403 5.992 -3.801 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.516 6.670 -1.947 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.615 8.373 -1.487 1.00 0.00 H new ATOM 294 N ASN A 19 7.035 7.572 -6.517 1.00 0.00 N ATOM 295 CA ASN A 19 6.297 7.698 -7.758 1.00 0.00 C ATOM 296 C ASN A 19 4.930 8.281 -7.454 1.00 0.00 C ATOM 297 O ASN A 19 4.376 8.034 -6.383 1.00 0.00 O ATOM 298 CB ASN A 19 6.132 6.321 -8.395 1.00 0.00 C ATOM 299 CG ASN A 19 7.452 5.673 -8.760 1.00 0.00 C ATOM 300 OD1 ASN A 19 7.972 5.862 -9.859 1.00 0.00 O ATOM 301 ND2 ASN A 19 7.998 4.892 -7.842 1.00 0.00 N ATOM 0 H ASN A 19 6.583 6.971 -5.828 1.00 0.00 H new ATOM 0 HA ASN A 19 6.836 8.349 -8.446 1.00 0.00 H new ATOM 0 HB2 ASN A 19 5.593 5.671 -7.706 1.00 0.00 H new ATOM 0 HB3 ASN A 19 5.519 6.413 -9.292 1.00 0.00 H new ATOM 0 HD21 ASN A 19 8.882 4.421 -8.034 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.535 4.761 -6.943 1.00 0.00 H new ATOM 308 N ASP A 20 4.376 9.050 -8.382 1.00 0.00 N ATOM 309 CA ASP A 20 3.062 9.651 -8.173 1.00 0.00 C ATOM 310 C ASP A 20 1.965 8.655 -8.525 1.00 0.00 C ATOM 311 O ASP A 20 0.780 8.910 -8.304 1.00 0.00 O ATOM 312 CB ASP A 20 2.900 10.942 -8.984 1.00 0.00 C ATOM 313 CG ASP A 20 2.774 10.707 -10.477 1.00 0.00 C ATOM 314 OD1 ASP A 20 3.809 10.490 -11.143 1.00 0.00 O ATOM 315 OD2 ASP A 20 1.638 10.760 -10.998 1.00 0.00 O ATOM 0 H ASP A 20 4.809 9.272 -9.278 1.00 0.00 H new ATOM 0 HA ASP A 20 2.976 9.912 -7.118 1.00 0.00 H new ATOM 0 HB2 ASP A 20 2.016 11.474 -8.632 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.757 11.589 -8.797 1.00 0.00 H new ATOM 320 N ASP A 21 2.380 7.512 -9.061 1.00 0.00 N ATOM 321 CA ASP A 21 1.464 6.416 -9.388 1.00 0.00 C ATOM 322 C ASP A 21 1.238 5.528 -8.164 1.00 0.00 C ATOM 323 O ASP A 21 0.346 4.676 -8.146 1.00 0.00 O ATOM 324 CB ASP A 21 2.056 5.586 -10.533 1.00 0.00 C ATOM 325 CG ASP A 21 1.097 4.550 -11.095 1.00 0.00 C ATOM 326 OD1 ASP A 21 0.300 4.900 -11.986 1.00 0.00 O ATOM 327 OD2 ASP A 21 1.162 3.375 -10.678 1.00 0.00 O ATOM 0 H ASP A 21 3.356 7.316 -9.282 1.00 0.00 H new ATOM 0 HA ASP A 21 0.505 6.832 -9.696 1.00 0.00 H new ATOM 0 HB2 ASP A 21 2.363 6.257 -11.335 1.00 0.00 H new ATOM 0 HB3 ASP A 21 2.955 5.082 -10.178 1.00 0.00 H new ATOM 332 N GLU A 22 2.036 5.754 -7.128 1.00 0.00 N ATOM 333 CA GLU A 22 1.981 4.929 -5.932 1.00 0.00 C ATOM 334 C GLU A 22 1.048 5.525 -4.891 1.00 0.00 C ATOM 335 O GLU A 22 0.646 6.688 -4.983 1.00 0.00 O ATOM 336 CB GLU A 22 3.375 4.762 -5.330 1.00 0.00 C ATOM 337 CG GLU A 22 4.276 3.839 -6.127 1.00 0.00 C ATOM 338 CD GLU A 22 5.681 3.778 -5.564 1.00 0.00 C ATOM 339 OE1 GLU A 22 6.385 4.815 -5.579 1.00 0.00 O ATOM 340 OE2 GLU A 22 6.090 2.697 -5.094 1.00 0.00 O ATOM 0 H GLU A 22 2.728 6.502 -7.094 1.00 0.00 H new ATOM 0 HA GLU A 22 1.595 3.953 -6.226 1.00 0.00 H new ATOM 0 HB2 GLU A 22 3.848 5.741 -5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 22 3.279 4.375 -4.316 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.848 2.837 -6.137 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.316 4.179 -7.162 1.00 0.00 H new ATOM 347 N LEU A 23 0.725 4.719 -3.896 1.00 0.00 N ATOM 348 CA LEU A 23 -0.233 5.094 -2.871 1.00 0.00 C ATOM 349 C LEU A 23 0.492 5.596 -1.631 1.00 0.00 C ATOM 350 O LEU A 23 1.477 4.996 -1.195 1.00 0.00 O ATOM 351 CB LEU A 23 -1.106 3.872 -2.530 1.00 0.00 C ATOM 352 CG LEU A 23 -2.493 4.176 -1.955 1.00 0.00 C ATOM 353 CD1 LEU A 23 -2.406 4.665 -0.519 1.00 0.00 C ATOM 354 CD2 LEU A 23 -3.190 5.198 -2.828 1.00 0.00 C ATOM 0 H LEU A 23 1.119 3.786 -3.775 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.868 5.899 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.232 3.277 -3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.566 3.253 -1.814 1.00 0.00 H new ATOM 0 HG LEU A 23 -3.073 3.253 -1.947 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.408 4.871 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.937 3.899 0.099 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.810 5.577 -0.481 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.177 5.414 -2.418 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.601 6.114 -2.857 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.295 4.802 -3.838 1.00 0.00 H new ATOM 366 N GLU A 24 0.003 6.692 -1.066 1.00 0.00 N ATOM 367 CA GLU A 24 0.592 7.245 0.140 1.00 0.00 C ATOM 368 C GLU A 24 0.148 6.464 1.354 1.00 0.00 C ATOM 369 O GLU A 24 -1.019 6.505 1.745 1.00 0.00 O ATOM 370 CB GLU A 24 0.227 8.713 0.316 1.00 0.00 C ATOM 371 CG GLU A 24 1.355 9.644 -0.061 1.00 0.00 C ATOM 372 CD GLU A 24 1.091 11.073 0.360 1.00 0.00 C ATOM 373 OE1 GLU A 24 1.429 11.432 1.507 1.00 0.00 O ATOM 374 OE2 GLU A 24 0.539 11.846 -0.448 1.00 0.00 O ATOM 0 H GLU A 24 -0.798 7.212 -1.424 1.00 0.00 H new ATOM 0 HA GLU A 24 1.675 7.169 0.038 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.647 8.942 -0.295 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -0.054 8.891 1.354 1.00 0.00 H new ATOM 0 HG2 GLU A 24 2.279 9.297 0.402 1.00 0.00 H new ATOM 0 HG3 GLU A 24 1.506 9.608 -1.140 1.00 0.00 H new ATOM 381 N LEU A 25 1.083 5.765 1.958 1.00 0.00 N ATOM 382 CA LEU A 25 0.765 4.915 3.081 1.00 0.00 C ATOM 383 C LEU A 25 0.931 5.678 4.383 1.00 0.00 C ATOM 384 O LEU A 25 1.926 6.366 4.593 1.00 0.00 O ATOM 385 CB LEU A 25 1.643 3.669 3.075 1.00 0.00 C ATOM 386 CG LEU A 25 1.548 2.825 1.802 1.00 0.00 C ATOM 387 CD1 LEU A 25 2.552 1.687 1.844 1.00 0.00 C ATOM 388 CD2 LEU A 25 0.136 2.287 1.623 1.00 0.00 C ATOM 0 H LEU A 25 2.067 5.769 1.690 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.275 4.601 2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.680 3.972 3.217 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.373 3.047 3.928 1.00 0.00 H new ATOM 0 HG LEU A 25 1.784 3.460 0.948 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.471 1.097 0.931 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.560 2.094 1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.347 1.052 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.087 1.689 0.713 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.128 1.666 2.479 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.564 3.119 1.548 1.00 0.00 H new ATOM 400 N ARG A 26 -0.056 5.562 5.242 1.00 0.00 N ATOM 401 CA ARG A 26 -0.015 6.199 6.543 1.00 0.00 C ATOM 402 C ARG A 26 -0.091 5.145 7.625 1.00 0.00 C ATOM 403 O ARG A 26 -0.799 4.151 7.489 1.00 0.00 O ATOM 404 CB ARG A 26 -1.167 7.192 6.707 1.00 0.00 C ATOM 405 CG ARG A 26 -1.241 7.831 8.085 1.00 0.00 C ATOM 406 CD ARG A 26 -2.569 8.538 8.297 1.00 0.00 C ATOM 407 NE ARG A 26 -2.707 9.050 9.664 1.00 0.00 N ATOM 408 CZ ARG A 26 -3.665 8.669 10.515 1.00 0.00 C ATOM 409 NH1 ARG A 26 -4.602 7.815 10.127 1.00 0.00 N ATOM 410 NH2 ARG A 26 -3.694 9.162 11.748 1.00 0.00 N ATOM 0 H ARG A 26 -0.906 5.027 5.062 1.00 0.00 H new ATOM 0 HA ARG A 26 0.923 6.748 6.628 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.065 7.978 5.958 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.107 6.679 6.505 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -1.108 7.066 8.850 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -0.425 8.544 8.202 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -2.657 9.363 7.590 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.385 7.848 8.084 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.029 9.741 9.986 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.594 7.446 9.176 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -5.331 7.527 10.779 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.985 9.832 12.046 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.425 8.871 12.397 1.00 0.00 H new ATOM 424 N ASP A 27 0.655 5.378 8.682 1.00 0.00 N ATOM 425 CA ASP A 27 0.682 4.495 9.842 1.00 0.00 C ATOM 426 C ASP A 27 -0.731 4.253 10.369 1.00 0.00 C ATOM 427 O ASP A 27 -1.336 5.143 10.969 1.00 0.00 O ATOM 428 CB ASP A 27 1.539 5.133 10.936 1.00 0.00 C ATOM 429 CG ASP A 27 1.865 4.182 12.063 1.00 0.00 C ATOM 430 OD1 ASP A 27 0.977 3.902 12.895 1.00 0.00 O ATOM 431 OD2 ASP A 27 3.025 3.733 12.142 1.00 0.00 O ATOM 0 H ASP A 27 1.267 6.190 8.768 1.00 0.00 H new ATOM 0 HA ASP A 27 1.107 3.535 9.548 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.467 5.497 10.496 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.016 6.000 11.340 1.00 0.00 H new ATOM 436 N GLY A 28 -1.263 3.062 10.113 1.00 0.00 N ATOM 437 CA GLY A 28 -2.577 2.712 10.621 1.00 0.00 C ATOM 438 C GLY A 28 -3.679 2.825 9.583 1.00 0.00 C ATOM 439 O GLY A 28 -4.827 2.470 9.860 1.00 0.00 O ATOM 0 H GLY A 28 -0.808 2.333 9.563 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -2.550 1.691 11.001 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -2.816 3.360 11.464 1.00 0.00 H new ATOM 443 N ASP A 29 -3.346 3.324 8.395 1.00 0.00 N ATOM 444 CA ASP A 29 -4.330 3.478 7.318 1.00 0.00 C ATOM 445 C ASP A 29 -4.612 2.136 6.654 1.00 0.00 C ATOM 446 O ASP A 29 -3.752 1.262 6.628 1.00 0.00 O ATOM 447 CB ASP A 29 -3.837 4.476 6.266 1.00 0.00 C ATOM 448 CG ASP A 29 -4.870 4.725 5.176 1.00 0.00 C ATOM 449 OD1 ASP A 29 -6.078 4.748 5.498 1.00 0.00 O ATOM 450 OD2 ASP A 29 -4.480 4.911 4.003 1.00 0.00 O ATOM 0 H ASP A 29 -2.404 3.629 8.151 1.00 0.00 H new ATOM 0 HA ASP A 29 -5.250 3.859 7.761 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -3.590 5.420 6.752 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.919 4.100 5.814 1.00 0.00 H new ATOM 455 N ILE A 30 -5.816 1.968 6.134 1.00 0.00 N ATOM 456 CA ILE A 30 -6.193 0.731 5.474 1.00 0.00 C ATOM 457 C ILE A 30 -6.186 0.905 3.964 1.00 0.00 C ATOM 458 O ILE A 30 -6.655 1.911 3.439 1.00 0.00 O ATOM 459 CB ILE A 30 -7.586 0.230 5.928 1.00 0.00 C ATOM 460 CG1 ILE A 30 -7.517 -0.308 7.352 1.00 0.00 C ATOM 461 CG2 ILE A 30 -8.122 -0.843 4.991 1.00 0.00 C ATOM 462 CD1 ILE A 30 -7.518 0.762 8.415 1.00 0.00 C ATOM 0 H ILE A 30 -6.551 2.675 6.157 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.454 -0.017 5.760 1.00 0.00 H new ATOM 0 HB ILE A 30 -8.270 1.078 5.898 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -8.365 -0.972 7.519 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -6.615 -0.910 7.458 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -9.101 -1.173 5.338 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -8.212 -0.435 3.984 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -7.437 -1.691 4.979 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -7.467 0.297 9.399 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.655 1.413 8.276 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -8.433 1.350 8.339 1.00 0.00 H new ATOM 474 N VAL A 31 -5.648 -0.078 3.277 1.00 0.00 N ATOM 475 CA VAL A 31 -5.639 -0.080 1.824 1.00 0.00 C ATOM 476 C VAL A 31 -6.194 -1.395 1.300 1.00 0.00 C ATOM 477 O VAL A 31 -5.690 -2.472 1.630 1.00 0.00 O ATOM 478 CB VAL A 31 -4.223 0.142 1.250 1.00 0.00 C ATOM 479 CG1 VAL A 31 -4.220 -0.008 -0.265 1.00 0.00 C ATOM 480 CG2 VAL A 31 -3.705 1.520 1.620 1.00 0.00 C ATOM 0 H VAL A 31 -5.207 -0.894 3.702 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.267 0.749 1.498 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.570 -0.616 1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.211 0.153 -0.645 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.552 -1.011 -0.532 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.895 0.727 -0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -2.706 1.656 1.206 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.373 2.280 1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.664 1.614 2.705 1.00 0.00 H new ATOM 490 N ASP A 32 -7.241 -1.299 0.498 1.00 0.00 N ATOM 491 CA ASP A 32 -7.854 -2.474 -0.102 1.00 0.00 C ATOM 492 C ASP A 32 -7.128 -2.810 -1.389 1.00 0.00 C ATOM 493 O ASP A 32 -7.110 -2.007 -2.320 1.00 0.00 O ATOM 494 CB ASP A 32 -9.330 -2.218 -0.416 1.00 0.00 C ATOM 495 CG ASP A 32 -10.081 -1.565 0.731 1.00 0.00 C ATOM 496 OD1 ASP A 32 -10.496 -2.277 1.672 1.00 0.00 O ATOM 497 OD2 ASP A 32 -10.253 -0.326 0.699 1.00 0.00 O ATOM 0 H ASP A 32 -7.686 -0.417 0.246 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.784 -3.302 0.604 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.402 -1.582 -1.298 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -9.811 -3.164 -0.665 1.00 0.00 H new ATOM 502 N VAL A 33 -6.515 -3.979 -1.442 1.00 0.00 N ATOM 503 CA VAL A 33 -5.762 -4.371 -2.620 1.00 0.00 C ATOM 504 C VAL A 33 -6.681 -5.028 -3.651 1.00 0.00 C ATOM 505 O VAL A 33 -7.327 -6.038 -3.377 1.00 0.00 O ATOM 506 CB VAL A 33 -4.586 -5.315 -2.255 1.00 0.00 C ATOM 507 CG1 VAL A 33 -5.030 -6.454 -1.359 1.00 0.00 C ATOM 508 CG2 VAL A 33 -3.912 -5.845 -3.508 1.00 0.00 C ATOM 0 H VAL A 33 -6.523 -4.668 -0.690 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.337 -3.468 -3.058 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.860 -4.727 -1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -4.175 -7.090 -1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -5.442 -6.050 -0.434 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -5.793 -7.042 -1.869 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.091 -6.505 -3.228 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.636 -6.400 -4.104 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.524 -5.011 -4.093 1.00 0.00 H new ATOM 518 N MET A 34 -6.713 -4.462 -4.849 1.00 0.00 N ATOM 519 CA MET A 34 -7.611 -4.942 -5.886 1.00 0.00 C ATOM 520 C MET A 34 -6.860 -5.822 -6.878 1.00 0.00 C ATOM 521 O MET A 34 -7.409 -6.791 -7.400 1.00 0.00 O ATOM 522 CB MET A 34 -8.300 -3.763 -6.591 1.00 0.00 C ATOM 523 CG MET A 34 -7.477 -3.078 -7.672 1.00 0.00 C ATOM 524 SD MET A 34 -7.675 -3.863 -9.285 1.00 0.00 S ATOM 525 CE MET A 34 -6.551 -2.889 -10.283 1.00 0.00 C ATOM 0 H MET A 34 -6.129 -3.673 -5.125 1.00 0.00 H new ATOM 0 HA MET A 34 -8.387 -5.551 -5.422 1.00 0.00 H new ATOM 0 HB2 MET A 34 -9.228 -4.120 -7.037 1.00 0.00 H new ATOM 0 HB3 MET A 34 -8.572 -3.021 -5.840 1.00 0.00 H new ATOM 0 HG2 MET A 34 -7.772 -2.031 -7.741 1.00 0.00 H new ATOM 0 HG3 MET A 34 -6.424 -3.094 -7.389 1.00 0.00 H new ATOM 0 HE1 MET A 34 -7.094 -2.453 -11.121 1.00 0.00 H new ATOM 0 HE2 MET A 34 -6.121 -2.093 -9.675 1.00 0.00 H new ATOM 0 HE3 MET A 34 -5.753 -3.528 -10.661 1.00 0.00 H new ATOM 535 N GLU A 35 -5.594 -5.496 -7.122 1.00 0.00 N ATOM 536 CA GLU A 35 -4.766 -6.311 -7.986 1.00 0.00 C ATOM 537 C GLU A 35 -3.521 -6.731 -7.243 1.00 0.00 C ATOM 538 O GLU A 35 -2.872 -5.924 -6.576 1.00 0.00 O ATOM 539 CB GLU A 35 -4.404 -5.574 -9.264 1.00 0.00 C ATOM 540 CG GLU A 35 -3.826 -6.484 -10.328 1.00 0.00 C ATOM 541 CD GLU A 35 -3.503 -5.753 -11.613 1.00 0.00 C ATOM 542 OE1 GLU A 35 -4.442 -5.462 -12.384 1.00 0.00 O ATOM 543 OE2 GLU A 35 -2.316 -5.467 -11.860 1.00 0.00 O ATOM 0 H GLU A 35 -5.127 -4.677 -6.733 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.332 -7.198 -8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.294 -5.083 -9.658 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.683 -4.790 -9.033 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.920 -6.953 -9.945 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.535 -7.285 -10.539 1.00 0.00 H new ATOM 550 N LYS A 36 -3.199 -7.994 -7.363 1.00 0.00 N ATOM 551 CA LYS A 36 -2.142 -8.591 -6.574 1.00 0.00 C ATOM 552 C LYS A 36 -1.046 -9.130 -7.479 1.00 0.00 C ATOM 553 O LYS A 36 -1.240 -10.120 -8.186 1.00 0.00 O ATOM 554 CB LYS A 36 -2.722 -9.695 -5.691 1.00 0.00 C ATOM 555 CG LYS A 36 -3.816 -9.188 -4.763 1.00 0.00 C ATOM 556 CD LYS A 36 -4.451 -10.310 -3.973 1.00 0.00 C ATOM 557 CE LYS A 36 -5.482 -9.783 -2.984 1.00 0.00 C ATOM 558 NZ LYS A 36 -6.613 -9.073 -3.655 1.00 0.00 N ATOM 0 H LYS A 36 -3.658 -8.639 -8.007 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.698 -7.831 -5.931 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.125 -10.487 -6.323 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -1.923 -10.137 -5.097 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.397 -8.452 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.581 -8.678 -5.348 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.927 -11.013 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -3.679 -10.861 -3.436 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -5.876 -10.614 -2.399 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -4.995 -9.103 -2.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -7.504 -9.305 -3.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -6.453 -8.046 -3.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.670 -9.373 -4.649 1.00 0.00 H new ATOM 572 N CYS A 37 0.095 -8.459 -7.464 1.00 0.00 N ATOM 573 CA CYS A 37 1.212 -8.828 -8.315 1.00 0.00 C ATOM 574 C CYS A 37 1.967 -10.016 -7.736 1.00 0.00 C ATOM 575 O CYS A 37 1.933 -10.274 -6.529 1.00 0.00 O ATOM 576 CB CYS A 37 2.157 -7.640 -8.476 1.00 0.00 C ATOM 577 SG CYS A 37 1.340 -6.130 -9.045 1.00 0.00 S ATOM 0 H CYS A 37 0.271 -7.651 -6.867 1.00 0.00 H new ATOM 0 HA CYS A 37 0.820 -9.114 -9.291 1.00 0.00 H new ATOM 0 HB2 CYS A 37 2.642 -7.441 -7.520 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.943 -7.906 -9.183 1.00 0.00 H new ATOM 0 HG CYS A 37 1.440 -5.211 -8.131 1.00 0.00 H new ATOM 583 N ASP A 38 2.661 -10.720 -8.618 1.00 0.00 N ATOM 584 CA ASP A 38 3.401 -11.925 -8.268 1.00 0.00 C ATOM 585 C ASP A 38 4.638 -11.575 -7.452 1.00 0.00 C ATOM 586 O ASP A 38 5.122 -12.378 -6.656 1.00 0.00 O ATOM 587 CB ASP A 38 3.810 -12.660 -9.551 1.00 0.00 C ATOM 588 CG ASP A 38 4.603 -13.927 -9.296 1.00 0.00 C ATOM 589 OD1 ASP A 38 3.985 -14.999 -9.142 1.00 0.00 O ATOM 590 OD2 ASP A 38 5.853 -13.860 -9.276 1.00 0.00 O ATOM 0 H ASP A 38 2.727 -10.470 -9.605 1.00 0.00 H new ATOM 0 HA ASP A 38 2.763 -12.571 -7.664 1.00 0.00 H new ATOM 0 HB2 ASP A 38 2.914 -12.910 -10.118 1.00 0.00 H new ATOM 0 HB3 ASP A 38 4.403 -11.988 -10.172 1.00 0.00 H new ATOM 595 N ASP A 39 5.132 -10.363 -7.650 1.00 0.00 N ATOM 596 CA ASP A 39 6.347 -9.906 -6.994 1.00 0.00 C ATOM 597 C ASP A 39 6.097 -9.374 -5.580 1.00 0.00 C ATOM 598 O ASP A 39 7.048 -9.124 -4.839 1.00 0.00 O ATOM 599 CB ASP A 39 6.996 -8.824 -7.843 1.00 0.00 C ATOM 600 CG ASP A 39 6.039 -7.693 -8.164 1.00 0.00 C ATOM 601 OD1 ASP A 39 5.669 -6.935 -7.248 1.00 0.00 O ATOM 602 OD2 ASP A 39 5.633 -7.576 -9.340 1.00 0.00 O ATOM 0 H ASP A 39 4.705 -9.672 -8.266 1.00 0.00 H new ATOM 0 HA ASP A 39 7.008 -10.767 -6.895 1.00 0.00 H new ATOM 0 HB2 ASP A 39 7.864 -8.425 -7.318 1.00 0.00 H new ATOM 0 HB3 ASP A 39 7.360 -9.264 -8.772 1.00 0.00 H new ATOM 607 N GLY A 40 4.836 -9.199 -5.198 1.00 0.00 N ATOM 608 CA GLY A 40 4.540 -8.838 -3.824 1.00 0.00 C ATOM 609 C GLY A 40 4.091 -7.398 -3.652 1.00 0.00 C ATOM 610 O GLY A 40 3.438 -7.068 -2.662 1.00 0.00 O ATOM 0 H GLY A 40 4.023 -9.299 -5.806 1.00 0.00 H new ATOM 0 HA2 GLY A 40 3.761 -9.499 -3.444 1.00 0.00 H new ATOM 0 HA3 GLY A 40 5.428 -9.007 -3.214 1.00 0.00 H new ATOM 614 N TRP A 41 4.442 -6.523 -4.586 1.00 0.00 N ATOM 615 CA TRP A 41 3.978 -5.146 -4.511 1.00 0.00 C ATOM 616 C TRP A 41 2.600 -5.060 -5.159 1.00 0.00 C ATOM 617 O TRP A 41 2.431 -5.407 -6.327 1.00 0.00 O ATOM 618 CB TRP A 41 4.952 -4.179 -5.188 1.00 0.00 C ATOM 619 CG TRP A 41 6.409 -4.490 -4.956 1.00 0.00 C ATOM 620 CD1 TRP A 41 7.363 -4.607 -5.926 1.00 0.00 C ATOM 621 CD2 TRP A 41 7.083 -4.729 -3.701 1.00 0.00 C ATOM 622 NE1 TRP A 41 8.581 -4.894 -5.366 1.00 0.00 N ATOM 623 CE2 TRP A 41 8.439 -4.977 -4.006 1.00 0.00 C ATOM 624 CE3 TRP A 41 6.688 -4.755 -2.353 1.00 0.00 C ATOM 625 CZ2 TRP A 41 9.390 -5.244 -3.023 1.00 0.00 C ATOM 626 CZ3 TRP A 41 7.635 -5.024 -1.384 1.00 0.00 C ATOM 627 CH2 TRP A 41 8.969 -5.265 -1.722 1.00 0.00 C ATOM 0 H TRP A 41 5.034 -6.737 -5.388 1.00 0.00 H new ATOM 0 HA TRP A 41 3.919 -4.852 -3.463 1.00 0.00 H new ATOM 0 HB2 TRP A 41 4.760 -4.182 -6.261 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.748 -3.170 -4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 41 7.183 -4.490 -6.985 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.453 -5.025 -5.879 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.660 -4.568 -2.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.423 -5.428 -3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 7.339 -5.048 -0.346 1.00 0.00 H new ATOM 0 HH2 TRP A 41 9.683 -5.472 -0.939 1.00 0.00 H new ATOM 638 N PHE A 42 1.623 -4.601 -4.402 1.00 0.00 N ATOM 639 CA PHE A 42 0.226 -4.759 -4.777 1.00 0.00 C ATOM 640 C PHE A 42 -0.408 -3.449 -5.237 1.00 0.00 C ATOM 641 O PHE A 42 0.157 -2.376 -5.056 1.00 0.00 O ATOM 642 CB PHE A 42 -0.555 -5.317 -3.592 1.00 0.00 C ATOM 643 CG PHE A 42 -0.065 -6.651 -3.098 1.00 0.00 C ATOM 644 CD1 PHE A 42 0.142 -7.709 -3.973 1.00 0.00 C ATOM 645 CD2 PHE A 42 0.164 -6.853 -1.749 1.00 0.00 C ATOM 646 CE1 PHE A 42 0.569 -8.938 -3.508 1.00 0.00 C ATOM 647 CE2 PHE A 42 0.596 -8.079 -1.278 1.00 0.00 C ATOM 648 CZ PHE A 42 0.797 -9.121 -2.158 1.00 0.00 C ATOM 0 H PHE A 42 1.769 -4.113 -3.518 1.00 0.00 H new ATOM 0 HA PHE A 42 0.189 -5.449 -5.620 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.509 -4.600 -2.772 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.603 -5.411 -3.875 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.033 -7.570 -5.030 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.003 -6.042 -1.054 1.00 0.00 H new ATOM 0 HE1 PHE A 42 0.724 -9.754 -4.199 1.00 0.00 H new ATOM 0 HE2 PHE A 42 0.776 -8.220 -0.222 1.00 0.00 H new ATOM 0 HZ PHE A 42 1.133 -10.080 -1.792 1.00 0.00 H new ATOM 658 N VAL A 43 -1.582 -3.555 -5.848 1.00 0.00 N ATOM 659 CA VAL A 43 -2.347 -2.392 -6.266 1.00 0.00 C ATOM 660 C VAL A 43 -3.588 -2.252 -5.397 1.00 0.00 C ATOM 661 O VAL A 43 -4.363 -3.196 -5.256 1.00 0.00 O ATOM 662 CB VAL A 43 -2.750 -2.490 -7.752 1.00 0.00 C ATOM 663 CG1 VAL A 43 -4.040 -1.733 -8.033 1.00 0.00 C ATOM 664 CG2 VAL A 43 -1.642 -1.928 -8.601 1.00 0.00 C ATOM 0 H VAL A 43 -2.027 -4.447 -6.066 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.718 -1.510 -6.147 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.918 -3.540 -7.993 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.293 -1.824 -9.089 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.846 -2.151 -7.430 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.907 -0.681 -7.781 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.920 -1.994 -9.653 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.473 -0.884 -8.335 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.728 -2.498 -8.431 1.00 0.00 H new ATOM 674 N GLY A 44 -3.780 -1.072 -4.837 1.00 0.00 N ATOM 675 CA GLY A 44 -4.822 -0.887 -3.847 1.00 0.00 C ATOM 676 C GLY A 44 -5.335 0.534 -3.780 1.00 0.00 C ATOM 677 O GLY A 44 -4.946 1.389 -4.582 1.00 0.00 O ATOM 0 H GLY A 44 -3.234 -0.236 -5.048 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.652 -1.556 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -4.439 -1.175 -2.868 1.00 0.00 H new ATOM 681 N THR A 45 -6.214 0.782 -2.822 1.00 0.00 N ATOM 682 CA THR A 45 -6.811 2.087 -2.635 1.00 0.00 C ATOM 683 C THR A 45 -6.772 2.482 -1.164 1.00 0.00 C ATOM 684 O THR A 45 -7.044 1.662 -0.287 1.00 0.00 O ATOM 685 CB THR A 45 -8.261 2.089 -3.133 1.00 0.00 C ATOM 686 OG1 THR A 45 -8.284 1.763 -4.527 1.00 0.00 O ATOM 687 CG2 THR A 45 -8.937 3.436 -2.905 1.00 0.00 C ATOM 0 H THR A 45 -6.531 0.080 -2.153 1.00 0.00 H new ATOM 0 HA THR A 45 -6.237 2.812 -3.213 1.00 0.00 H new ATOM 0 HB THR A 45 -8.815 1.343 -2.564 1.00 0.00 H new ATOM 0 HG1 THR A 45 -9.210 1.762 -4.848 1.00 0.00 H new ATOM 0 HG21 THR A 45 -9.963 3.395 -3.272 1.00 0.00 H new ATOM 0 HG22 THR A 45 -8.942 3.665 -1.839 1.00 0.00 H new ATOM 0 HG23 THR A 45 -8.391 4.212 -3.441 1.00 0.00 H new ATOM 695 N SER A 46 -6.444 3.734 -0.905 1.00 0.00 N ATOM 696 CA SER A 46 -6.364 4.240 0.454 1.00 0.00 C ATOM 697 C SER A 46 -7.763 4.430 1.022 1.00 0.00 C ATOM 698 O SER A 46 -8.600 5.080 0.406 1.00 0.00 O ATOM 699 CB SER A 46 -5.621 5.578 0.476 1.00 0.00 C ATOM 700 OG SER A 46 -5.598 6.133 1.784 1.00 0.00 O ATOM 0 H SER A 46 -6.227 4.425 -1.624 1.00 0.00 H new ATOM 0 HA SER A 46 -5.821 3.517 1.063 1.00 0.00 H new ATOM 0 HB2 SER A 46 -4.600 5.436 0.121 1.00 0.00 H new ATOM 0 HB3 SER A 46 -6.103 6.276 -0.209 1.00 0.00 H new ATOM 0 HG SER A 46 -5.164 5.505 2.398 1.00 0.00 H new ATOM 706 N ARG A 47 -8.022 3.851 2.181 1.00 0.00 N ATOM 707 CA ARG A 47 -9.285 4.060 2.871 1.00 0.00 C ATOM 708 C ARG A 47 -9.345 5.486 3.419 1.00 0.00 C ATOM 709 O ARG A 47 -10.423 6.051 3.613 1.00 0.00 O ATOM 710 CB ARG A 47 -9.440 3.048 4.007 1.00 0.00 C ATOM 711 CG ARG A 47 -10.796 3.095 4.683 1.00 0.00 C ATOM 712 CD ARG A 47 -10.788 2.359 6.010 1.00 0.00 C ATOM 713 NE ARG A 47 -12.131 2.291 6.589 1.00 0.00 N ATOM 714 CZ ARG A 47 -12.548 1.335 7.418 1.00 0.00 C ATOM 715 NH1 ARG A 47 -11.714 0.384 7.821 1.00 0.00 N ATOM 716 NH2 ARG A 47 -13.805 1.336 7.848 1.00 0.00 N ATOM 0 H ARG A 47 -7.374 3.231 2.666 1.00 0.00 H new ATOM 0 HA ARG A 47 -10.104 3.917 2.166 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -9.274 2.045 3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -8.666 3.230 4.752 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -11.086 4.133 4.845 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -11.545 2.653 4.026 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -10.400 1.351 5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -10.116 2.863 6.704 1.00 0.00 H new ATOM 0 HE ARG A 47 -12.793 3.026 6.341 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -10.747 0.382 7.496 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -12.040 -0.345 8.456 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -14.448 2.067 7.543 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -14.127 0.606 8.483 1.00 0.00 H new ATOM 730 N ARG A 48 -8.171 6.053 3.658 1.00 0.00 N ATOM 731 CA ARG A 48 -8.042 7.399 4.204 1.00 0.00 C ATOM 732 C ARG A 48 -8.445 8.472 3.197 1.00 0.00 C ATOM 733 O ARG A 48 -9.253 9.349 3.501 1.00 0.00 O ATOM 734 CB ARG A 48 -6.588 7.617 4.626 1.00 0.00 C ATOM 735 CG ARG A 48 -6.195 9.066 4.830 1.00 0.00 C ATOM 736 CD ARG A 48 -4.704 9.181 5.094 1.00 0.00 C ATOM 737 NE ARG A 48 -4.245 10.566 5.091 1.00 0.00 N ATOM 738 CZ ARG A 48 -3.032 10.943 4.691 1.00 0.00 C ATOM 739 NH1 ARG A 48 -2.147 10.038 4.289 1.00 0.00 N ATOM 740 NH2 ARG A 48 -2.701 12.225 4.690 1.00 0.00 N ATOM 0 H ARG A 48 -7.279 5.593 3.479 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.715 7.486 5.057 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.408 7.073 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -5.936 7.182 3.869 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.460 9.648 3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -6.752 9.485 5.668 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -4.472 8.726 6.057 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -4.159 8.619 4.336 1.00 0.00 H new ATOM 0 HE ARG A 48 -4.890 11.287 5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -2.395 9.049 4.286 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.219 10.332 3.984 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -3.376 12.926 4.996 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.771 12.511 4.383 1.00 0.00 H new ATOM 754 N THR A 49 -7.891 8.395 2.000 1.00 0.00 N ATOM 755 CA THR A 49 -8.049 9.468 1.031 1.00 0.00 C ATOM 756 C THR A 49 -8.658 8.975 -0.288 1.00 0.00 C ATOM 757 O THR A 49 -8.950 9.758 -1.190 1.00 0.00 O ATOM 758 CB THR A 49 -6.691 10.183 0.803 1.00 0.00 C ATOM 759 OG1 THR A 49 -6.695 10.971 -0.394 1.00 0.00 O ATOM 760 CG2 THR A 49 -5.550 9.184 0.766 1.00 0.00 C ATOM 0 H THR A 49 -7.331 7.607 1.676 1.00 0.00 H new ATOM 0 HA THR A 49 -8.756 10.189 1.441 1.00 0.00 H new ATOM 0 HB THR A 49 -6.542 10.857 1.647 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.600 10.991 -0.769 1.00 0.00 H new ATOM 0 HG21 THR A 49 -4.610 9.711 0.605 1.00 0.00 H new ATOM 0 HG22 THR A 49 -5.507 8.646 1.713 1.00 0.00 H new ATOM 0 HG23 THR A 49 -5.713 8.476 -0.047 1.00 0.00 H new ATOM 768 N LYS A 50 -8.864 7.662 -0.371 1.00 0.00 N ATOM 769 CA LYS A 50 -9.529 7.025 -1.509 1.00 0.00 C ATOM 770 C LYS A 50 -8.776 7.258 -2.811 1.00 0.00 C ATOM 771 O LYS A 50 -9.371 7.563 -3.841 1.00 0.00 O ATOM 772 CB LYS A 50 -10.984 7.485 -1.650 1.00 0.00 C ATOM 773 CG LYS A 50 -11.847 7.267 -0.406 1.00 0.00 C ATOM 774 CD LYS A 50 -11.668 5.880 0.218 1.00 0.00 C ATOM 775 CE LYS A 50 -11.809 4.754 -0.792 1.00 0.00 C ATOM 776 NZ LYS A 50 -13.113 4.784 -1.505 1.00 0.00 N ATOM 0 H LYS A 50 -8.573 7.005 0.353 1.00 0.00 H new ATOM 0 HA LYS A 50 -9.528 5.954 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.993 8.546 -1.900 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.438 6.956 -2.488 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -11.601 8.026 0.336 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.895 7.407 -0.670 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.685 5.821 0.685 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -12.405 5.746 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -11.000 4.820 -1.519 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -11.701 3.797 -0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.199 3.940 -2.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.888 4.796 -0.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -13.165 5.637 -2.097 1.00 0.00 H new ATOM 790 N GLN A 51 -7.466 7.104 -2.759 1.00 0.00 N ATOM 791 CA GLN A 51 -6.649 7.187 -3.957 1.00 0.00 C ATOM 792 C GLN A 51 -6.299 5.788 -4.435 1.00 0.00 C ATOM 793 O GLN A 51 -6.190 4.861 -3.630 1.00 0.00 O ATOM 794 CB GLN A 51 -5.379 8.001 -3.708 1.00 0.00 C ATOM 795 CG GLN A 51 -4.885 7.949 -2.276 1.00 0.00 C ATOM 796 CD GLN A 51 -3.560 8.658 -2.085 1.00 0.00 C ATOM 797 OE1 GLN A 51 -2.746 8.258 -1.253 1.00 0.00 O ATOM 798 NE2 GLN A 51 -3.345 9.723 -2.834 1.00 0.00 N ATOM 0 H GLN A 51 -6.945 6.921 -1.902 1.00 0.00 H new ATOM 0 HA GLN A 51 -7.222 7.699 -4.730 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.591 7.636 -4.367 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -5.566 9.040 -3.980 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -5.631 8.401 -1.623 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -4.782 6.908 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -4.047 10.020 -3.512 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.477 10.249 -2.735 1.00 0.00 H new ATOM 807 N PHE A 52 -6.130 5.639 -5.735 1.00 0.00 N ATOM 808 CA PHE A 52 -5.896 4.338 -6.336 1.00 0.00 C ATOM 809 C PHE A 52 -4.543 4.299 -7.037 1.00 0.00 C ATOM 810 O PHE A 52 -4.213 5.183 -7.829 1.00 0.00 O ATOM 811 CB PHE A 52 -7.026 4.020 -7.321 1.00 0.00 C ATOM 812 CG PHE A 52 -6.776 2.827 -8.198 1.00 0.00 C ATOM 813 CD1 PHE A 52 -6.691 1.551 -7.661 1.00 0.00 C ATOM 814 CD2 PHE A 52 -6.641 2.986 -9.567 1.00 0.00 C ATOM 815 CE1 PHE A 52 -6.474 0.460 -8.476 1.00 0.00 C ATOM 816 CE2 PHE A 52 -6.427 1.897 -10.386 1.00 0.00 C ATOM 817 CZ PHE A 52 -6.344 0.632 -9.840 1.00 0.00 C ATOM 0 H PHE A 52 -6.151 6.411 -6.402 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.884 3.582 -5.551 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -7.944 3.854 -6.758 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -7.193 4.891 -7.955 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.796 1.411 -6.595 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.704 3.974 -9.998 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -6.406 -0.529 -8.048 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -6.325 2.034 -11.452 1.00 0.00 H new ATOM 0 HZ PHE A 52 -6.178 -0.223 -10.479 1.00 0.00 H new ATOM 827 N GLY A 53 -3.767 3.274 -6.728 1.00 0.00 N ATOM 828 CA GLY A 53 -2.467 3.110 -7.342 1.00 0.00 C ATOM 829 C GLY A 53 -1.770 1.869 -6.850 1.00 0.00 C ATOM 830 O GLY A 53 -2.417 0.908 -6.425 1.00 0.00 O ATOM 0 H GLY A 53 -4.016 2.547 -6.058 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.580 3.058 -8.425 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.851 3.983 -7.127 1.00 0.00 H new ATOM 834 N THR A 54 -0.455 1.902 -6.886 1.00 0.00 N ATOM 835 CA THR A 54 0.354 0.776 -6.465 1.00 0.00 C ATOM 836 C THR A 54 1.013 1.061 -5.124 1.00 0.00 C ATOM 837 O THR A 54 1.378 2.195 -4.826 1.00 0.00 O ATOM 838 CB THR A 54 1.425 0.452 -7.524 1.00 0.00 C ATOM 839 OG1 THR A 54 2.391 -0.483 -7.018 1.00 0.00 O ATOM 840 CG2 THR A 54 2.118 1.725 -7.996 1.00 0.00 C ATOM 0 H THR A 54 0.083 2.707 -7.207 1.00 0.00 H new ATOM 0 HA THR A 54 -0.300 -0.089 -6.354 1.00 0.00 H new ATOM 0 HB THR A 54 0.922 -0.008 -8.375 1.00 0.00 H new ATOM 0 HG1 THR A 54 3.058 -0.672 -7.711 1.00 0.00 H new ATOM 0 HG21 THR A 54 2.871 1.474 -8.743 1.00 0.00 H new ATOM 0 HG22 THR A 54 1.382 2.399 -8.434 1.00 0.00 H new ATOM 0 HG23 THR A 54 2.598 2.214 -7.148 1.00 0.00 H new ATOM 848 N PHE A 55 1.143 0.032 -4.312 1.00 0.00 N ATOM 849 CA PHE A 55 1.773 0.163 -3.015 1.00 0.00 C ATOM 850 C PHE A 55 2.506 -1.121 -2.662 1.00 0.00 C ATOM 851 O PHE A 55 1.999 -2.226 -2.865 1.00 0.00 O ATOM 852 CB PHE A 55 0.743 0.502 -1.925 1.00 0.00 C ATOM 853 CG PHE A 55 -0.192 -0.628 -1.578 1.00 0.00 C ATOM 854 CD1 PHE A 55 -1.169 -1.044 -2.466 1.00 0.00 C ATOM 855 CD2 PHE A 55 -0.082 -1.280 -0.359 1.00 0.00 C ATOM 856 CE1 PHE A 55 -2.015 -2.090 -2.147 1.00 0.00 C ATOM 857 CE2 PHE A 55 -0.926 -2.323 -0.035 1.00 0.00 C ATOM 858 CZ PHE A 55 -1.893 -2.730 -0.931 1.00 0.00 C ATOM 0 H PHE A 55 0.818 -0.910 -4.530 1.00 0.00 H new ATOM 0 HA PHE A 55 2.488 0.984 -3.067 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.274 0.808 -1.023 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.153 1.358 -2.253 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -1.272 -0.546 -3.419 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.674 -0.968 0.346 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -2.772 -2.406 -2.850 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.830 -2.820 0.919 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.553 -3.548 -0.681 1.00 0.00 H new ATOM 868 N PRO A 56 3.728 -0.988 -2.159 1.00 0.00 N ATOM 869 CA PRO A 56 4.508 -2.125 -1.694 1.00 0.00 C ATOM 870 C PRO A 56 3.795 -2.858 -0.564 1.00 0.00 C ATOM 871 O PRO A 56 3.569 -2.287 0.508 1.00 0.00 O ATOM 872 CB PRO A 56 5.812 -1.493 -1.192 1.00 0.00 C ATOM 873 CG PRO A 56 5.872 -0.150 -1.840 1.00 0.00 C ATOM 874 CD PRO A 56 4.447 0.285 -2.021 1.00 0.00 C ATOM 0 HA PRO A 56 4.668 -2.868 -2.475 1.00 0.00 H new ATOM 0 HB2 PRO A 56 5.815 -1.406 -0.105 1.00 0.00 H new ATOM 0 HB3 PRO A 56 6.675 -2.101 -1.465 1.00 0.00 H new ATOM 0 HG2 PRO A 56 6.421 0.559 -1.220 1.00 0.00 H new ATOM 0 HG3 PRO A 56 6.389 -0.202 -2.798 1.00 0.00 H new ATOM 0 HD2 PRO A 56 4.089 0.860 -1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.326 0.914 -2.903 1.00 0.00 H new ATOM 882 N GLY A 57 3.454 -4.127 -0.797 1.00 0.00 N ATOM 883 CA GLY A 57 2.765 -4.927 0.212 1.00 0.00 C ATOM 884 C GLY A 57 3.674 -5.304 1.370 1.00 0.00 C ATOM 885 O GLY A 57 3.456 -6.303 2.050 1.00 0.00 O ATOM 0 H GLY A 57 3.643 -4.619 -1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.909 -4.369 0.592 1.00 0.00 H new ATOM 0 HA3 GLY A 57 2.375 -5.834 -0.251 1.00 0.00 H new ATOM 889 N ASN A 58 4.692 -4.490 1.588 1.00 0.00 N ATOM 890 CA ASN A 58 5.697 -4.735 2.606 1.00 0.00 C ATOM 891 C ASN A 58 5.428 -3.860 3.829 1.00 0.00 C ATOM 892 O ASN A 58 5.994 -4.066 4.898 1.00 0.00 O ATOM 893 CB ASN A 58 7.078 -4.424 2.022 1.00 0.00 C ATOM 894 CG ASN A 58 8.222 -5.021 2.829 1.00 0.00 C ATOM 895 OD1 ASN A 58 8.645 -6.149 2.581 1.00 0.00 O ATOM 896 ND2 ASN A 58 8.741 -4.270 3.787 1.00 0.00 N ATOM 0 H ASN A 58 4.845 -3.632 1.058 1.00 0.00 H new ATOM 0 HA ASN A 58 5.660 -5.779 2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 58 7.127 -4.803 1.001 1.00 0.00 H new ATOM 0 HB3 ASN A 58 7.207 -3.343 1.967 1.00 0.00 H new ATOM 0 HD21 ASN A 58 9.517 -4.622 4.347 1.00 0.00 H new ATOM 0 HD22 ASN A 58 8.365 -3.339 3.965 1.00 0.00 H new ATOM 903 N TYR A 59 4.548 -2.875 3.657 1.00 0.00 N ATOM 904 CA TYR A 59 4.263 -1.906 4.710 1.00 0.00 C ATOM 905 C TYR A 59 2.838 -2.054 5.214 1.00 0.00 C ATOM 906 O TYR A 59 2.309 -1.165 5.881 1.00 0.00 O ATOM 907 CB TYR A 59 4.461 -0.483 4.182 1.00 0.00 C ATOM 908 CG TYR A 59 5.808 -0.253 3.546 1.00 0.00 C ATOM 909 CD1 TYR A 59 6.973 -0.372 4.282 1.00 0.00 C ATOM 910 CD2 TYR A 59 5.912 0.076 2.201 1.00 0.00 C ATOM 911 CE1 TYR A 59 8.209 -0.168 3.702 1.00 0.00 C ATOM 912 CE2 TYR A 59 7.142 0.280 1.611 1.00 0.00 C ATOM 913 CZ TYR A 59 8.289 0.157 2.366 1.00 0.00 C ATOM 914 OH TYR A 59 9.522 0.359 1.785 1.00 0.00 O ATOM 0 H TYR A 59 4.020 -2.728 2.797 1.00 0.00 H new ATOM 0 HA TYR A 59 4.951 -2.095 5.534 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.682 -0.265 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 59 4.333 0.221 5.004 1.00 0.00 H new ATOM 0 HD1 TYR A 59 6.915 -0.629 5.329 1.00 0.00 H new ATOM 0 HD2 TYR A 59 5.015 0.174 1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.108 -0.263 4.293 1.00 0.00 H new ATOM 0 HE2 TYR A 59 7.206 0.535 0.563 1.00 0.00 H new ATOM 0 HH TYR A 59 9.556 1.257 1.393 1.00 0.00 H new ATOM 924 N VAL A 60 2.224 -3.182 4.905 1.00 0.00 N ATOM 925 CA VAL A 60 0.830 -3.412 5.245 1.00 0.00 C ATOM 926 C VAL A 60 0.641 -4.834 5.740 1.00 0.00 C ATOM 927 O VAL A 60 1.437 -5.722 5.431 1.00 0.00 O ATOM 928 CB VAL A 60 -0.115 -3.138 4.048 1.00 0.00 C ATOM 929 CG1 VAL A 60 -0.112 -1.661 3.680 1.00 0.00 C ATOM 930 CG2 VAL A 60 0.279 -3.986 2.851 1.00 0.00 C ATOM 0 H VAL A 60 2.671 -3.958 4.416 1.00 0.00 H new ATOM 0 HA VAL A 60 0.568 -2.711 6.037 1.00 0.00 H new ATOM 0 HB VAL A 60 -1.127 -3.411 4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -0.783 -1.495 2.837 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.449 -1.073 4.534 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.898 -1.357 3.405 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -0.396 -3.779 2.021 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.301 -3.747 2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 60 0.216 -5.041 3.116 1.00 0.00 H new ATOM 940 N LYS A 61 -0.405 -5.042 6.511 1.00 0.00 N ATOM 941 CA LYS A 61 -0.665 -6.339 7.104 1.00 0.00 C ATOM 942 C LYS A 61 -2.057 -6.828 6.727 1.00 0.00 C ATOM 943 O LYS A 61 -3.023 -6.059 6.739 1.00 0.00 O ATOM 944 CB LYS A 61 -0.494 -6.278 8.624 1.00 0.00 C ATOM 945 CG LYS A 61 -1.312 -5.193 9.309 1.00 0.00 C ATOM 946 CD LYS A 61 -0.916 -5.048 10.767 1.00 0.00 C ATOM 947 CE LYS A 61 -0.428 -3.642 11.087 1.00 0.00 C ATOM 948 NZ LYS A 61 -1.469 -2.607 10.857 1.00 0.00 N ATOM 0 H LYS A 61 -1.093 -4.326 6.743 1.00 0.00 H new ATOM 0 HA LYS A 61 0.060 -7.053 6.713 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.769 -7.244 9.047 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.560 -6.119 8.852 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -1.167 -4.244 8.793 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.373 -5.434 9.239 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.770 -5.289 11.400 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.131 -5.767 11.003 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -0.105 -3.602 12.127 1.00 0.00 H new ATOM 0 HE3 LYS A 61 0.444 -3.416 10.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.169 -1.711 11.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -1.602 -2.469 9.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.366 -2.916 11.284 1.00 0.00 H new ATOM 962 N PRO A 62 -2.161 -8.113 6.376 1.00 0.00 N ATOM 963 CA PRO A 62 -3.409 -8.712 5.910 1.00 0.00 C ATOM 964 C PRO A 62 -4.440 -8.838 7.019 1.00 0.00 C ATOM 965 O PRO A 62 -4.140 -9.310 8.119 1.00 0.00 O ATOM 966 CB PRO A 62 -2.990 -10.088 5.392 1.00 0.00 C ATOM 967 CG PRO A 62 -1.675 -10.385 6.028 1.00 0.00 C ATOM 968 CD PRO A 62 -1.056 -9.082 6.427 1.00 0.00 C ATOM 0 HA PRO A 62 -3.891 -8.098 5.149 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -3.729 -10.845 5.654 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -2.906 -10.087 4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -1.808 -11.027 6.899 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -1.027 -10.919 5.334 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -0.624 -9.138 7.426 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -0.251 -8.801 5.747 1.00 0.00 H new ATOM 976 N LEU A 63 -5.653 -8.402 6.722 1.00 0.00 N ATOM 977 CA LEU A 63 -6.735 -8.429 7.687 1.00 0.00 C ATOM 978 C LEU A 63 -7.586 -9.682 7.515 1.00 0.00 C ATOM 979 O LEU A 63 -7.137 -10.665 6.927 1.00 0.00 O ATOM 980 CB LEU A 63 -7.583 -7.164 7.546 1.00 0.00 C ATOM 981 CG LEU A 63 -6.826 -5.858 7.783 1.00 0.00 C ATOM 982 CD1 LEU A 63 -7.689 -4.677 7.394 1.00 0.00 C ATOM 983 CD2 LEU A 63 -6.391 -5.744 9.236 1.00 0.00 C ATOM 0 H LEU A 63 -5.912 -8.022 5.812 1.00 0.00 H new ATOM 0 HA LEU A 63 -6.312 -8.456 8.691 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.014 -7.142 6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.414 -7.219 8.250 1.00 0.00 H new ATOM 0 HG LEU A 63 -5.932 -5.859 7.160 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -7.139 -3.752 7.567 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -7.952 -4.751 6.339 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.598 -4.677 7.995 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.854 -4.807 9.383 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.269 -5.764 9.881 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.738 -6.580 9.487 1.00 0.00 H new