USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 97:sc= 1.22 USER MOD Set 1.2: A 53 HIS :FLIP no HE2:sc= -0.129 F(o=-0.065,f=1.1) USER MOD Set 2.1: A 30 GLN : amide:sc= -0.317 X(o=-0.18,f=0) USER MOD Set 2.2: A 34 LYS NZ :NH3+ 142:sc= 0.134 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN : amide:sc= -0.0602 K(o=-0.06,f=-0.88) USER MOD Single : A 18 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.14) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.427 X(o=-0.43,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0422 X(o=-0.042,f=-0.36) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 167:sc= -0.0453 (180deg=-0.309) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.289 1.801 -2.536 1.00 0.00 N ATOM 76 CA ARG A 5 -8.424 2.157 -1.674 1.00 0.00 C ATOM 77 C ARG A 5 -7.922 2.636 -0.295 1.00 0.00 C ATOM 78 O ARG A 5 -8.537 3.504 0.327 1.00 0.00 O ATOM 79 CB ARG A 5 -9.393 0.959 -1.545 1.00 0.00 C ATOM 80 CG ARG A 5 -9.753 0.296 -2.900 1.00 0.00 C ATOM 81 CD ARG A 5 -10.874 -0.750 -2.792 1.00 0.00 C ATOM 82 NE ARG A 5 -10.657 -1.738 -1.708 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.520 -1.978 -0.697 1.00 0.00 C ATOM 84 NH1 ARG A 5 -12.581 -1.199 -0.507 1.00 0.00 N ATOM 85 NH2 ARG A 5 -11.292 -2.964 0.148 1.00 0.00 N ATOM 0 HA ARG A 5 -8.973 2.981 -2.129 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.945 0.210 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.310 1.296 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.056 1.070 -3.605 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.862 -0.179 -3.311 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.822 -0.239 -2.623 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.961 -1.278 -3.742 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.791 -2.277 -1.727 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.751 -0.409 -1.129 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.224 -1.392 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -10.462 -3.547 0.039 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.945 -3.143 0.911 1.00 0.00 H new ATOM 99 N LEU A 6 -6.767 2.092 0.138 1.00 0.00 N ATOM 100 CA LEU A 6 -6.089 2.515 1.376 1.00 0.00 C ATOM 101 C LEU A 6 -5.508 3.940 1.204 1.00 0.00 C ATOM 102 O LEU A 6 -5.579 4.736 2.134 1.00 0.00 O ATOM 103 CB LEU A 6 -4.995 1.467 1.774 1.00 0.00 C ATOM 104 CG LEU A 6 -4.310 1.570 3.192 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.186 2.634 3.245 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.361 1.788 4.305 1.00 0.00 C ATOM 0 H LEU A 6 -6.280 1.348 -0.361 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.809 2.557 2.194 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.446 0.477 1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.206 1.516 1.024 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.823 0.612 3.373 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.754 2.657 4.245 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.411 2.381 2.521 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.601 3.613 3.006 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.860 1.855 5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.907 2.712 4.114 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.059 0.951 4.316 1.00 0.00 H new ATOM 118 N ASN A 7 -4.949 4.246 0.009 1.00 0.00 N ATOM 119 CA ASN A 7 -4.361 5.583 -0.278 1.00 0.00 C ATOM 120 C ASN A 7 -5.418 6.708 -0.156 1.00 0.00 C ATOM 121 O ASN A 7 -5.196 7.698 0.556 1.00 0.00 O ATOM 122 CB ASN A 7 -3.688 5.649 -1.683 1.00 0.00 C ATOM 123 CG ASN A 7 -2.359 4.893 -1.758 1.00 0.00 C ATOM 124 OD1 ASN A 7 -1.319 5.406 -1.357 1.00 0.00 O ATOM 125 ND2 ASN A 7 -2.375 3.686 -2.293 1.00 0.00 N ATOM 0 H ASN A 7 -4.891 3.591 -0.771 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.588 5.738 0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.373 5.239 -2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.519 6.693 -1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.508 3.156 -2.381 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.254 3.284 -2.618 1.00 0.00 H new ATOM 132 N GLU A 8 -6.571 6.514 -0.827 1.00 0.00 N ATOM 133 CA GLU A 8 -7.640 7.542 -0.932 1.00 0.00 C ATOM 134 C GLU A 8 -8.355 7.776 0.420 1.00 0.00 C ATOM 135 O GLU A 8 -8.655 8.932 0.778 1.00 0.00 O ATOM 136 CB GLU A 8 -8.643 7.164 -2.065 1.00 0.00 C ATOM 137 CG GLU A 8 -9.304 5.778 -1.908 1.00 0.00 C ATOM 138 CD GLU A 8 -10.113 5.333 -3.139 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.317 5.660 -3.239 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.533 4.671 -4.028 1.00 0.00 O ATOM 0 H GLU A 8 -6.792 5.645 -1.312 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.172 8.490 -1.196 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.426 7.922 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.119 7.195 -3.020 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.530 5.037 -1.706 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.962 5.796 -1.039 1.00 0.00 H new ATOM 147 N VAL A 9 -8.590 6.698 1.204 1.00 0.00 N ATOM 148 CA VAL A 9 -9.146 6.853 2.566 1.00 0.00 C ATOM 149 C VAL A 9 -8.110 7.577 3.462 1.00 0.00 C ATOM 150 O VAL A 9 -8.452 8.485 4.183 1.00 0.00 O ATOM 151 CB VAL A 9 -9.648 5.504 3.224 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.757 4.838 2.366 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.484 4.525 3.516 1.00 0.00 C ATOM 0 H VAL A 9 -8.408 5.734 0.925 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.047 7.460 2.475 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.086 5.762 4.188 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.081 3.914 2.844 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.605 5.517 2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.365 4.615 1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.879 3.615 3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.975 4.277 2.585 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.778 4.993 4.202 1.00 0.00 H new ATOM 163 N ILE A 10 -6.824 7.228 3.343 1.00 0.00 N ATOM 164 CA ILE A 10 -5.734 7.925 4.071 1.00 0.00 C ATOM 165 C ILE A 10 -5.531 9.387 3.557 1.00 0.00 C ATOM 166 O ILE A 10 -4.888 10.196 4.219 1.00 0.00 O ATOM 167 CB ILE A 10 -4.411 7.041 4.035 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.567 5.803 4.986 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.106 7.813 4.346 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.831 6.138 6.457 1.00 0.00 C ATOM 0 H ILE A 10 -6.502 6.464 2.749 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.016 8.036 5.118 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.302 6.711 3.002 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.386 5.184 4.619 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.660 5.201 4.924 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.259 7.129 4.298 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.971 8.610 3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.168 8.245 5.345 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.923 5.215 7.029 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.003 6.728 6.850 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.755 6.710 6.540 1.00 0.00 H new ATOM 182 N GLU A 11 -6.125 9.749 2.413 1.00 0.00 N ATOM 183 CA GLU A 11 -6.102 11.150 1.938 1.00 0.00 C ATOM 184 C GLU A 11 -7.030 12.056 2.791 1.00 0.00 C ATOM 185 O GLU A 11 -6.562 13.023 3.399 1.00 0.00 O ATOM 186 CB GLU A 11 -6.454 11.238 0.429 1.00 0.00 C ATOM 187 CG GLU A 11 -5.339 10.741 -0.517 1.00 0.00 C ATOM 188 CD GLU A 11 -4.093 11.645 -0.511 1.00 0.00 C ATOM 189 OE1 GLU A 11 -4.055 12.614 -1.297 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.159 11.405 0.290 1.00 0.00 O ATOM 0 H GLU A 11 -6.624 9.104 1.801 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.085 11.521 2.061 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.357 10.655 0.244 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.687 12.274 0.183 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.049 9.731 -0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.732 10.681 -1.532 1.00 0.00 H new ATOM 197 N LEU A 12 -8.336 11.732 2.853 1.00 0.00 N ATOM 198 CA LEU A 12 -9.359 12.625 3.524 1.00 0.00 C ATOM 199 C LEU A 12 -9.836 12.104 4.911 1.00 0.00 C ATOM 200 O LEU A 12 -10.315 12.882 5.749 1.00 0.00 O ATOM 201 CB LEU A 12 -10.592 12.919 2.579 1.00 0.00 C ATOM 202 CG LEU A 12 -11.097 11.792 1.601 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.219 11.699 0.335 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.229 10.425 2.303 1.00 0.00 C ATOM 0 H LEU A 12 -8.725 10.875 2.459 1.00 0.00 H new ATOM 0 HA LEU A 12 -8.837 13.563 3.714 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.431 13.203 3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.341 13.790 1.974 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.099 12.080 1.282 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.599 10.911 -0.314 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.245 12.650 -0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.192 11.470 0.620 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.580 9.681 1.588 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.258 10.122 2.695 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -11.942 10.505 3.123 1.00 0.00 H new ATOM 216 N LEU A 13 -9.741 10.795 5.127 1.00 0.00 N ATOM 217 CA LEU A 13 -10.187 10.123 6.370 1.00 0.00 C ATOM 218 C LEU A 13 -9.046 10.013 7.391 1.00 0.00 C ATOM 219 O LEU A 13 -9.314 9.681 8.539 1.00 0.00 O ATOM 220 CB LEU A 13 -10.829 8.728 5.991 1.00 0.00 C ATOM 221 CG LEU A 13 -10.820 7.543 7.032 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.108 6.683 6.941 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.566 6.649 6.840 1.00 0.00 C ATOM 0 H LEU A 13 -9.348 10.151 4.441 1.00 0.00 H new ATOM 0 HA LEU A 13 -10.951 10.722 6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.869 8.913 5.721 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.324 8.373 5.092 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.787 7.990 8.026 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.061 5.878 7.675 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.978 7.308 7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.192 6.258 5.941 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.582 5.839 7.569 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.568 6.231 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.667 7.248 6.983 1.00 0.00 H new ATOM 235 N GLN A 14 -7.803 10.378 6.978 1.00 0.00 N ATOM 236 CA GLN A 14 -6.572 10.211 7.799 1.00 0.00 C ATOM 237 C GLN A 14 -6.802 10.603 9.301 1.00 0.00 C ATOM 238 O GLN A 14 -6.701 9.716 10.147 1.00 0.00 O ATOM 239 CB GLN A 14 -5.356 10.998 7.177 1.00 0.00 C ATOM 240 CG GLN A 14 -4.002 10.235 7.161 1.00 0.00 C ATOM 241 CD GLN A 14 -3.444 9.845 8.532 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.588 10.573 9.510 1.00 0.00 O ATOM 243 NE2 GLN A 14 -2.826 8.671 8.606 1.00 0.00 N ATOM 0 H GLN A 14 -7.626 10.797 6.065 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.323 9.150 7.785 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.610 11.274 6.153 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.224 11.926 7.733 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.124 9.329 6.567 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.263 10.853 6.651 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.726 8.094 7.771 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.452 8.347 9.498 1.00 0.00 H new ATOM 252 N PRO A 15 -7.209 11.899 9.647 1.00 0.00 N ATOM 253 CA PRO A 15 -7.371 12.323 11.060 1.00 0.00 C ATOM 254 C PRO A 15 -8.536 11.589 11.749 1.00 0.00 C ATOM 255 O PRO A 15 -8.439 11.252 12.928 1.00 0.00 O ATOM 256 CB PRO A 15 -7.620 13.854 10.960 1.00 0.00 C ATOM 257 CG PRO A 15 -8.227 14.046 9.603 1.00 0.00 C ATOM 258 CD PRO A 15 -7.559 13.019 8.710 1.00 0.00 C ATOM 0 HA PRO A 15 -6.502 12.083 11.672 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.290 14.200 11.747 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.691 14.415 11.063 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.307 13.898 9.632 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.054 15.057 9.235 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.228 12.683 7.918 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -6.672 13.427 8.226 1.00 0.00 H new ATOM 266 N ALA A 16 -9.610 11.307 10.975 1.00 0.00 N ATOM 267 CA ALA A 16 -10.824 10.642 11.482 1.00 0.00 C ATOM 268 C ALA A 16 -10.499 9.219 11.972 1.00 0.00 C ATOM 269 O ALA A 16 -10.914 8.822 13.060 1.00 0.00 O ATOM 270 CB ALA A 16 -11.914 10.611 10.400 1.00 0.00 C ATOM 0 H ALA A 16 -9.655 11.536 9.982 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.201 11.215 12.329 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.802 10.116 10.793 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.166 11.630 10.108 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.548 10.064 9.531 1.00 0.00 H new ATOM 276 N TRP A 17 -9.751 8.456 11.154 1.00 0.00 N ATOM 277 CA TRP A 17 -9.295 7.098 11.521 1.00 0.00 C ATOM 278 C TRP A 17 -8.205 7.164 12.612 1.00 0.00 C ATOM 279 O TRP A 17 -8.033 6.222 13.360 1.00 0.00 O ATOM 280 CB TRP A 17 -8.789 6.336 10.266 1.00 0.00 C ATOM 281 CG TRP A 17 -8.745 4.822 10.381 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.271 4.029 11.371 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.164 3.921 9.425 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.028 2.708 11.096 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.355 2.613 9.907 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.499 4.100 8.212 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.900 1.496 9.218 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.054 2.995 7.522 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.252 1.701 8.028 1.00 0.00 C ATOM 0 H TRP A 17 -9.447 8.757 10.228 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.142 6.547 11.930 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.429 6.598 9.423 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.787 6.692 10.028 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.799 4.393 12.240 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.304 1.921 11.683 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.335 5.093 7.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.052 0.500 9.607 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.545 3.126 6.578 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.887 0.852 7.470 1.00 0.00 H new ATOM 300 N GLN A 18 -7.473 8.293 12.703 1.00 0.00 N ATOM 301 CA GLN A 18 -6.494 8.516 13.811 1.00 0.00 C ATOM 302 C GLN A 18 -7.198 8.794 15.152 1.00 0.00 C ATOM 303 O GLN A 18 -6.560 8.753 16.209 1.00 0.00 O ATOM 304 CB GLN A 18 -5.480 9.652 13.488 1.00 0.00 C ATOM 305 CG GLN A 18 -4.522 9.360 12.319 1.00 0.00 C ATOM 306 CD GLN A 18 -3.757 8.041 12.452 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.667 7.990 13.022 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.324 6.964 11.921 1.00 0.00 N ATOM 0 H GLN A 18 -7.532 9.062 12.036 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.932 7.587 13.906 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.037 10.561 13.262 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.888 9.854 14.381 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.093 9.344 11.391 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.805 10.177 12.238 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.228 7.041 11.455 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.855 6.060 11.979 1.00 0.00 H new ATOM 317 N LYS A 19 -8.501 9.100 15.104 1.00 0.00 N ATOM 318 CA LYS A 19 -9.329 9.218 16.321 1.00 0.00 C ATOM 319 C LYS A 19 -9.562 7.836 16.944 1.00 0.00 C ATOM 320 O LYS A 19 -9.619 7.704 18.170 1.00 0.00 O ATOM 321 CB LYS A 19 -10.679 9.928 16.015 1.00 0.00 C ATOM 322 CG LYS A 19 -10.517 11.304 15.337 1.00 0.00 C ATOM 323 CD LYS A 19 -9.469 12.194 16.039 1.00 0.00 C ATOM 324 CE LYS A 19 -9.185 13.488 15.270 1.00 0.00 C ATOM 325 NZ LYS A 19 -8.065 14.240 15.871 1.00 0.00 N ATOM 0 H LYS A 19 -9.009 9.271 14.236 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.791 9.833 17.042 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.280 9.285 15.372 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.232 10.054 16.946 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.227 11.160 14.296 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.479 11.817 15.332 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.820 12.441 17.041 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.541 11.634 16.155 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.951 13.252 14.232 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.079 14.111 15.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.899 15.110 15.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.300 14.486 16.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.206 13.654 15.857 1.00 0.00 H new ATOM 339 N GLU A 20 -9.655 6.806 16.085 1.00 0.00 N ATOM 340 CA GLU A 20 -9.897 5.429 16.523 1.00 0.00 C ATOM 341 C GLU A 20 -9.325 4.438 15.479 1.00 0.00 C ATOM 342 O GLU A 20 -10.068 3.875 14.662 1.00 0.00 O ATOM 343 CB GLU A 20 -11.418 5.244 16.765 1.00 0.00 C ATOM 344 CG GLU A 20 -11.841 3.946 17.477 1.00 0.00 C ATOM 345 CD GLU A 20 -13.339 3.924 17.864 1.00 0.00 C ATOM 346 OE1 GLU A 20 -14.136 4.710 17.296 1.00 0.00 O ATOM 347 OE2 GLU A 20 -13.728 3.111 18.727 1.00 0.00 O ATOM 0 H GLU A 20 -9.564 6.908 15.074 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.384 5.221 17.462 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.777 6.089 17.352 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.926 5.287 15.801 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.628 3.097 16.828 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.238 3.819 18.376 1.00 0.00 H new ATOM 354 N PRO A 21 -7.951 4.254 15.459 1.00 0.00 N ATOM 355 CA PRO A 21 -7.269 3.323 14.521 1.00 0.00 C ATOM 356 C PRO A 21 -7.291 1.865 15.027 1.00 0.00 C ATOM 357 O PRO A 21 -6.701 0.969 14.411 1.00 0.00 O ATOM 358 CB PRO A 21 -5.838 3.915 14.464 1.00 0.00 C ATOM 359 CG PRO A 21 -5.604 4.458 15.844 1.00 0.00 C ATOM 360 CD PRO A 21 -6.957 4.954 16.334 1.00 0.00 C ATOM 0 HA PRO A 21 -7.747 3.256 13.544 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.102 3.153 14.207 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.762 4.699 13.710 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.208 3.687 16.505 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.875 5.268 15.826 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.112 4.711 17.385 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.040 6.037 16.242 1.00 0.00 H new ATOM 368 N ASP A 22 -7.986 1.667 16.159 1.00 0.00 N ATOM 369 CA ASP A 22 -8.206 0.359 16.786 1.00 0.00 C ATOM 370 C ASP A 22 -9.176 -0.473 15.944 1.00 0.00 C ATOM 371 O ASP A 22 -9.120 -1.706 15.933 1.00 0.00 O ATOM 372 CB ASP A 22 -8.753 0.578 18.213 1.00 0.00 C ATOM 373 CG ASP A 22 -7.883 1.572 19.011 1.00 0.00 C ATOM 374 OD1 ASP A 22 -6.793 1.183 19.478 1.00 0.00 O ATOM 375 OD2 ASP A 22 -8.273 2.756 19.153 1.00 0.00 O ATOM 0 H ASP A 22 -8.420 2.433 16.674 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.266 -0.190 16.846 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.775 0.952 18.158 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -8.791 -0.376 18.739 1.00 0.00 H new ATOM 380 N PHE A 23 -10.077 0.235 15.242 1.00 0.00 N ATOM 381 CA PHE A 23 -10.910 -0.348 14.197 1.00 0.00 C ATOM 382 C PHE A 23 -10.066 -0.675 12.961 1.00 0.00 C ATOM 383 O PHE A 23 -9.146 0.075 12.602 1.00 0.00 O ATOM 384 CB PHE A 23 -12.062 0.618 13.813 1.00 0.00 C ATOM 385 CG PHE A 23 -13.247 0.640 14.779 1.00 0.00 C ATOM 386 CD1 PHE A 23 -13.650 -0.515 15.454 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.987 1.804 14.974 1.00 0.00 C ATOM 388 CE1 PHE A 23 -14.745 -0.504 16.289 1.00 0.00 C ATOM 389 CE2 PHE A 23 -15.079 1.808 15.816 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.460 0.658 16.471 1.00 0.00 C ATOM 0 H PHE A 23 -10.242 1.231 15.390 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.343 -1.271 14.582 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.657 1.627 13.737 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.427 0.346 12.823 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -13.094 -1.431 15.319 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -13.703 2.711 14.461 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.043 -1.407 16.801 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -15.639 2.719 15.963 1.00 0.00 H new ATOM 0 HZ PHE A 23 -16.318 0.668 17.126 1.00 0.00 H new ATOM 400 N ASN A 24 -10.388 -1.812 12.327 1.00 0.00 N ATOM 401 CA ASN A 24 -9.841 -2.194 11.018 1.00 0.00 C ATOM 402 C ASN A 24 -10.459 -1.305 9.909 1.00 0.00 C ATOM 403 O ASN A 24 -11.305 -0.432 10.197 1.00 0.00 O ATOM 404 CB ASN A 24 -10.128 -3.700 10.742 1.00 0.00 C ATOM 405 CG ASN A 24 -9.495 -4.648 11.769 1.00 0.00 C ATOM 406 OD1 ASN A 24 -8.350 -5.082 11.617 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.245 -5.005 12.807 1.00 0.00 N ATOM 0 H ASN A 24 -11.040 -2.496 12.711 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.761 -2.043 11.020 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.206 -3.859 10.731 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.758 -3.955 9.749 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.877 -5.653 13.503 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.188 -4.630 12.907 1.00 0.00 H new ATOM 414 N LEU A 25 -10.036 -1.539 8.650 1.00 0.00 N ATOM 415 CA LEU A 25 -10.481 -0.752 7.479 1.00 0.00 C ATOM 416 C LEU A 25 -12.026 -0.756 7.381 1.00 0.00 C ATOM 417 O LEU A 25 -12.656 0.291 7.461 1.00 0.00 O ATOM 418 CB LEU A 25 -9.781 -1.300 6.185 1.00 0.00 C ATOM 419 CG LEU A 25 -9.831 -0.421 4.868 1.00 0.00 C ATOM 420 CD1 LEU A 25 -11.153 -0.561 4.095 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.509 1.066 5.160 1.00 0.00 C ATOM 0 H LEU A 25 -9.375 -2.280 8.415 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.184 0.291 7.592 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.733 -1.478 6.425 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.224 -2.269 5.954 1.00 0.00 H new ATOM 0 HG LEU A 25 -9.051 -0.816 4.217 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.122 0.066 3.204 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.294 -1.601 3.801 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.981 -0.248 4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.553 1.637 4.232 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.238 1.464 5.866 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.509 1.145 5.587 1.00 0.00 H new ATOM 433 N LEU A 26 -12.622 -1.951 7.305 1.00 0.00 N ATOM 434 CA LEU A 26 -14.093 -2.107 7.187 1.00 0.00 C ATOM 435 C LEU A 26 -14.849 -1.747 8.496 1.00 0.00 C ATOM 436 O LEU A 26 -16.022 -1.377 8.432 1.00 0.00 O ATOM 437 CB LEU A 26 -14.468 -3.551 6.703 1.00 0.00 C ATOM 438 CG LEU A 26 -14.495 -3.782 5.156 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.487 -2.816 4.466 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.084 -3.704 4.541 1.00 0.00 C ATOM 0 H LEU A 26 -12.113 -2.835 7.322 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.419 -1.390 6.434 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.758 -4.253 7.141 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.451 -3.801 7.103 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.854 -4.796 4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.485 -2.999 3.391 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.490 -2.981 4.860 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.186 -1.786 4.659 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.146 -3.870 3.465 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.658 -2.719 4.732 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.449 -4.468 4.990 1.00 0.00 H new ATOM 452 N GLN A 27 -14.176 -1.844 9.657 1.00 0.00 N ATOM 453 CA GLN A 27 -14.812 -1.622 10.984 1.00 0.00 C ATOM 454 C GLN A 27 -15.141 -0.132 11.221 1.00 0.00 C ATOM 455 O GLN A 27 -16.268 0.219 11.609 1.00 0.00 O ATOM 456 CB GLN A 27 -13.906 -2.166 12.117 1.00 0.00 C ATOM 457 CG GLN A 27 -13.711 -3.695 12.103 1.00 0.00 C ATOM 458 CD GLN A 27 -15.009 -4.487 12.305 1.00 0.00 C ATOM 459 OE1 GLN A 27 -15.927 -4.045 12.999 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.085 -5.670 11.717 1.00 0.00 N ATOM 0 H GLN A 27 -13.184 -2.076 9.710 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.754 -2.170 10.992 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.929 -1.687 12.045 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.333 -1.876 13.077 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.263 -3.986 11.153 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.004 -3.969 12.886 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.308 -6.008 11.149 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.920 -6.244 11.832 1.00 0.00 H new ATOM 469 N PHE A 28 -14.154 0.741 10.972 1.00 0.00 N ATOM 470 CA PHE A 28 -14.336 2.201 11.126 1.00 0.00 C ATOM 471 C PHE A 28 -15.351 2.721 10.090 1.00 0.00 C ATOM 472 O PHE A 28 -16.185 3.598 10.374 1.00 0.00 O ATOM 473 CB PHE A 28 -12.972 2.928 10.973 1.00 0.00 C ATOM 474 CG PHE A 28 -13.047 4.419 11.311 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.059 4.842 12.641 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.161 5.390 10.309 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.172 6.181 12.959 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.283 6.728 10.630 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.289 7.121 11.956 1.00 0.00 C ATOM 0 H PHE A 28 -13.221 0.467 10.663 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.726 2.408 12.123 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.238 2.451 11.622 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.617 2.811 9.949 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -12.979 4.112 13.433 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -13.153 5.089 9.272 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.169 6.492 13.993 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.374 7.466 9.847 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.386 8.167 12.207 1.00 0.00 H new ATOM 489 N LEU A 29 -15.263 2.134 8.894 1.00 0.00 N ATOM 490 CA LEU A 29 -16.096 2.488 7.741 1.00 0.00 C ATOM 491 C LEU A 29 -17.579 2.140 7.984 1.00 0.00 C ATOM 492 O LEU A 29 -18.452 2.951 7.674 1.00 0.00 O ATOM 493 CB LEU A 29 -15.534 1.802 6.458 1.00 0.00 C ATOM 494 CG LEU A 29 -14.471 2.620 5.655 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.319 3.154 6.540 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.950 1.792 4.455 1.00 0.00 C ATOM 0 H LEU A 29 -14.599 1.386 8.696 1.00 0.00 H new ATOM 0 HA LEU A 29 -16.057 3.568 7.596 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -15.090 0.849 6.744 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.369 1.578 5.794 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.970 3.508 5.268 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.615 3.713 5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.726 3.809 7.310 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.804 2.317 7.011 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.211 2.374 3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.491 0.873 4.819 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.782 1.545 3.795 1.00 0.00 H new ATOM 508 N GLN A 30 -17.853 0.943 8.563 1.00 0.00 N ATOM 509 CA GLN A 30 -19.227 0.489 8.833 1.00 0.00 C ATOM 510 C GLN A 30 -19.883 1.339 9.929 1.00 0.00 C ATOM 511 O GLN A 30 -21.094 1.511 9.923 1.00 0.00 O ATOM 512 CB GLN A 30 -19.265 -1.031 9.182 1.00 0.00 C ATOM 513 CG GLN A 30 -18.743 -1.462 10.581 1.00 0.00 C ATOM 514 CD GLN A 30 -19.849 -1.736 11.612 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.362 -2.848 11.699 1.00 0.00 O ATOM 516 NE2 GLN A 30 -20.221 -0.738 12.399 1.00 0.00 N ATOM 0 H GLN A 30 -17.134 0.279 8.850 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.809 0.624 7.921 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.296 -1.371 9.089 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.685 -1.563 8.428 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.137 -2.361 10.468 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.087 -0.682 10.967 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -19.779 0.177 12.306 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.950 -0.884 13.098 1.00 0.00 H new ATOM 525 N LYS A 31 -19.070 1.865 10.869 1.00 0.00 N ATOM 526 CA LYS A 31 -19.561 2.803 11.906 1.00 0.00 C ATOM 527 C LYS A 31 -20.138 4.073 11.259 1.00 0.00 C ATOM 528 O LYS A 31 -21.337 4.383 11.426 1.00 0.00 O ATOM 529 CB LYS A 31 -18.422 3.161 12.908 1.00 0.00 C ATOM 530 CG LYS A 31 -18.044 2.013 13.870 1.00 0.00 C ATOM 531 CD LYS A 31 -19.202 1.617 14.823 1.00 0.00 C ATOM 532 CE LYS A 31 -19.659 2.780 15.730 1.00 0.00 C ATOM 533 NZ LYS A 31 -20.854 2.436 16.542 1.00 0.00 N ATOM 0 H LYS A 31 -18.073 1.658 10.933 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.360 2.311 12.461 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.536 3.455 12.345 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.728 4.027 13.495 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.746 1.141 13.288 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -17.179 2.312 14.462 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -20.049 1.269 14.232 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.883 0.781 15.446 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.842 3.061 16.394 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.882 3.651 15.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -21.119 3.250 17.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -21.645 2.194 15.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -20.637 1.622 17.152 1.00 0.00 H new ATOM 547 N LEU A 32 -19.296 4.750 10.455 1.00 0.00 N ATOM 548 CA LEU A 32 -19.648 6.047 9.851 1.00 0.00 C ATOM 549 C LEU A 32 -20.705 5.868 8.730 1.00 0.00 C ATOM 550 O LEU A 32 -21.468 6.790 8.455 1.00 0.00 O ATOM 551 CB LEU A 32 -18.355 6.802 9.374 1.00 0.00 C ATOM 552 CG LEU A 32 -17.777 6.473 7.941 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.343 7.435 6.855 1.00 0.00 C ATOM 554 CD2 LEU A 32 -16.227 6.467 7.938 1.00 0.00 C ATOM 0 H LEU A 32 -18.364 4.417 10.209 1.00 0.00 H new ATOM 0 HA LEU A 32 -20.114 6.679 10.607 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.563 7.871 9.410 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.568 6.605 10.102 1.00 0.00 H new ATOM 0 HG LEU A 32 -18.108 5.466 7.687 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.921 7.176 5.884 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.428 7.341 6.816 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -18.076 8.462 7.104 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.866 6.237 6.936 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.859 7.447 8.240 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.865 5.712 8.636 1.00 0.00 H new ATOM 566 N ALA A 33 -20.747 4.669 8.114 1.00 0.00 N ATOM 567 CA ALA A 33 -21.702 4.340 7.032 1.00 0.00 C ATOM 568 C ALA A 33 -23.119 4.121 7.592 1.00 0.00 C ATOM 569 O ALA A 33 -24.089 4.707 7.093 1.00 0.00 O ATOM 570 CB ALA A 33 -21.235 3.095 6.258 1.00 0.00 C ATOM 0 H ALA A 33 -20.120 3.900 8.352 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.735 5.186 6.345 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.950 2.869 5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.256 3.286 5.819 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.168 2.247 6.939 1.00 0.00 H new ATOM 576 N LYS A 34 -23.230 3.250 8.621 1.00 0.00 N ATOM 577 CA LYS A 34 -24.528 2.921 9.259 1.00 0.00 C ATOM 578 C LYS A 34 -25.205 4.171 9.877 1.00 0.00 C ATOM 579 O LYS A 34 -26.432 4.314 9.793 1.00 0.00 O ATOM 580 CB LYS A 34 -24.368 1.808 10.334 1.00 0.00 C ATOM 581 CG LYS A 34 -24.005 0.414 9.773 1.00 0.00 C ATOM 582 CD LYS A 34 -23.874 -0.654 10.881 1.00 0.00 C ATOM 583 CE LYS A 34 -23.525 -2.042 10.326 1.00 0.00 C ATOM 584 NZ LYS A 34 -23.509 -3.076 11.388 1.00 0.00 N ATOM 0 H LYS A 34 -22.434 2.760 9.029 1.00 0.00 H new ATOM 0 HA LYS A 34 -25.177 2.546 8.468 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.596 2.113 11.040 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.299 1.727 10.895 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.769 0.102 9.061 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -23.066 0.480 9.224 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.104 -0.346 11.588 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -24.811 -0.714 11.435 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -24.250 -2.319 9.561 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -22.549 -2.004 9.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -23.905 -3.963 11.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -22.530 -3.238 11.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -24.081 -2.754 12.195 1.00 0.00 H new ATOM 598 N GLU A 35 -24.404 5.085 10.479 1.00 0.00 N ATOM 599 CA GLU A 35 -24.950 6.338 11.072 1.00 0.00 C ATOM 600 C GLU A 35 -25.344 7.355 9.979 1.00 0.00 C ATOM 601 O GLU A 35 -26.179 8.230 10.211 1.00 0.00 O ATOM 602 CB GLU A 35 -23.952 6.959 12.093 1.00 0.00 C ATOM 603 CG GLU A 35 -22.631 7.478 11.495 1.00 0.00 C ATOM 604 CD GLU A 35 -21.641 7.989 12.559 1.00 0.00 C ATOM 605 OE1 GLU A 35 -21.711 9.176 12.934 1.00 0.00 O ATOM 606 OE2 GLU A 35 -20.814 7.190 13.051 1.00 0.00 O ATOM 0 H GLU A 35 -23.393 4.984 10.568 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.858 6.077 11.615 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -24.448 7.784 12.604 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.719 6.209 12.849 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.159 6.678 10.924 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.849 8.284 10.794 1.00 0.00 H new ATOM 613 N SER A 36 -24.746 7.213 8.780 1.00 0.00 N ATOM 614 CA SER A 36 -25.130 7.999 7.586 1.00 0.00 C ATOM 615 C SER A 36 -26.395 7.415 6.902 1.00 0.00 C ATOM 616 O SER A 36 -26.941 8.028 5.981 1.00 0.00 O ATOM 617 CB SER A 36 -23.951 8.047 6.590 1.00 0.00 C ATOM 618 OG SER A 36 -22.836 8.750 7.125 1.00 0.00 O ATOM 0 H SER A 36 -23.986 6.554 8.610 1.00 0.00 H new ATOM 0 HA SER A 36 -25.370 9.012 7.909 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.651 7.031 6.333 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.275 8.527 5.667 1.00 0.00 H new ATOM 0 HG SER A 36 -22.199 8.111 7.507 1.00 0.00 H new ATOM 624 N GLY A 37 -26.840 6.232 7.368 1.00 0.00 N ATOM 625 CA GLY A 37 -28.045 5.574 6.852 1.00 0.00 C ATOM 626 C GLY A 37 -27.792 4.813 5.556 1.00 0.00 C ATOM 627 O GLY A 37 -28.565 4.918 4.602 1.00 0.00 O ATOM 0 H GLY A 37 -26.373 5.711 8.110 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.428 4.884 7.604 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.819 6.323 6.683 1.00 0.00 H new ATOM 631 N PHE A 38 -26.696 4.042 5.529 1.00 0.00 N ATOM 632 CA PHE A 38 -26.313 3.219 4.368 1.00 0.00 C ATOM 633 C PHE A 38 -27.232 1.979 4.269 1.00 0.00 C ATOM 634 O PHE A 38 -27.244 1.138 5.176 1.00 0.00 O ATOM 635 CB PHE A 38 -24.817 2.821 4.476 1.00 0.00 C ATOM 636 CG PHE A 38 -24.292 1.973 3.324 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.604 2.279 1.994 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.478 0.872 3.565 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.125 1.504 0.955 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.000 0.104 2.526 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.321 0.416 1.221 1.00 0.00 C ATOM 0 H PHE A 38 -26.047 3.970 6.313 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.440 3.796 3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -24.218 3.730 4.541 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.668 2.274 5.407 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -25.228 3.133 1.777 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.217 0.615 4.581 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.380 1.750 -0.065 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.370 -0.748 2.734 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.944 -0.190 0.411 1.00 0.00 H new ATOM 651 N ASP A 39 -27.996 1.892 3.161 1.00 0.00 N ATOM 652 CA ASP A 39 -29.012 0.836 2.942 1.00 0.00 C ATOM 653 C ASP A 39 -28.372 -0.549 2.744 1.00 0.00 C ATOM 654 O ASP A 39 -28.922 -1.556 3.200 1.00 0.00 O ATOM 655 CB ASP A 39 -29.913 1.177 1.718 1.00 0.00 C ATOM 656 CG ASP A 39 -30.775 2.430 1.940 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.812 2.331 2.629 1.00 0.00 O ATOM 658 OD2 ASP A 39 -30.413 3.521 1.452 1.00 0.00 O ATOM 0 H ASP A 39 -27.927 2.554 2.388 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.626 0.799 3.842 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -29.284 1.326 0.840 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.563 0.328 1.504 1.00 0.00 H new ATOM 663 N GLY A 40 -27.228 -0.590 2.035 1.00 0.00 N ATOM 664 CA GLY A 40 -26.491 -1.841 1.815 1.00 0.00 C ATOM 665 C GLY A 40 -25.646 -2.231 3.025 1.00 0.00 C ATOM 666 O GLY A 40 -25.579 -1.480 4.010 1.00 0.00 O ATOM 0 H GLY A 40 -26.798 0.230 1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.196 -2.642 1.593 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -25.846 -1.733 0.943 1.00 0.00 H new ATOM 670 N GLU A 41 -24.994 -3.407 2.955 1.00 0.00 N ATOM 671 CA GLU A 41 -24.076 -3.878 4.012 1.00 0.00 C ATOM 672 C GLU A 41 -22.663 -3.321 3.748 1.00 0.00 C ATOM 673 O GLU A 41 -22.366 -2.893 2.630 1.00 0.00 O ATOM 674 CB GLU A 41 -24.053 -5.430 4.089 1.00 0.00 C ATOM 675 CG GLU A 41 -23.467 -6.144 2.850 1.00 0.00 C ATOM 676 CD GLU A 41 -23.455 -7.673 3.014 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.492 -8.210 3.604 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.427 -8.337 2.602 1.00 0.00 O ATOM 0 H GLU A 41 -25.087 -4.053 2.171 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.432 -3.512 4.975 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.476 -5.725 4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -25.072 -5.785 4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.052 -5.879 1.969 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.451 -5.791 2.676 1.00 0.00 H new ATOM 685 N LEU A 42 -21.793 -3.338 4.772 1.00 0.00 N ATOM 686 CA LEU A 42 -20.433 -2.761 4.675 1.00 0.00 C ATOM 687 C LEU A 42 -19.529 -3.516 3.673 1.00 0.00 C ATOM 688 O LEU A 42 -18.537 -2.962 3.191 1.00 0.00 O ATOM 689 CB LEU A 42 -19.739 -2.699 6.050 1.00 0.00 C ATOM 690 CG LEU A 42 -19.465 -4.082 6.764 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.082 -4.090 7.439 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.568 -4.433 7.788 1.00 0.00 C ATOM 0 H LEU A 42 -22.005 -3.746 5.682 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.574 -1.747 4.300 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.787 -2.183 5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.350 -2.088 6.714 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.479 -4.849 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.919 -5.053 7.923 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.310 -3.926 6.688 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -18.037 -3.297 8.185 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.340 -5.391 8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.614 -3.658 8.553 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.530 -4.498 7.279 1.00 0.00 H new ATOM 704 N ALA A 43 -19.869 -4.779 3.368 1.00 0.00 N ATOM 705 CA ALA A 43 -19.175 -5.555 2.311 1.00 0.00 C ATOM 706 C ALA A 43 -19.489 -4.971 0.912 1.00 0.00 C ATOM 707 O ALA A 43 -18.689 -5.079 -0.021 1.00 0.00 O ATOM 708 CB ALA A 43 -19.577 -7.034 2.388 1.00 0.00 C ATOM 0 H ALA A 43 -20.619 -5.290 3.834 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.100 -5.482 2.474 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.061 -7.592 1.607 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.302 -7.435 3.363 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.654 -7.126 2.248 1.00 0.00 H new ATOM 714 N ASP A 44 -20.669 -4.345 0.807 1.00 0.00 N ATOM 715 CA ASP A 44 -21.162 -3.673 -0.416 1.00 0.00 C ATOM 716 C ASP A 44 -20.697 -2.189 -0.453 1.00 0.00 C ATOM 717 O ASP A 44 -20.794 -1.526 -1.497 1.00 0.00 O ATOM 718 CB ASP A 44 -22.723 -3.791 -0.454 1.00 0.00 C ATOM 719 CG ASP A 44 -23.393 -3.076 -1.651 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.294 -3.582 -2.796 1.00 0.00 O ATOM 721 OD2 ASP A 44 -24.013 -2.002 -1.456 1.00 0.00 O ATOM 0 H ASP A 44 -21.327 -4.287 1.584 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.747 -4.156 -1.301 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.994 -4.846 -0.480 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.128 -3.380 0.471 1.00 0.00 H new ATOM 726 N LEU A 45 -20.154 -1.700 0.687 1.00 0.00 N ATOM 727 CA LEU A 45 -19.755 -0.287 0.869 1.00 0.00 C ATOM 728 C LEU A 45 -18.622 0.107 -0.106 1.00 0.00 C ATOM 729 O LEU A 45 -17.492 -0.388 0.006 1.00 0.00 O ATOM 730 CB LEU A 45 -19.325 -0.059 2.344 1.00 0.00 C ATOM 731 CG LEU A 45 -19.003 1.402 2.770 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.198 2.365 2.550 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.515 1.437 4.233 1.00 0.00 C ATOM 0 H LEU A 45 -19.980 -2.278 1.509 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.609 0.352 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.120 -0.432 2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.443 -0.670 2.538 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.201 1.760 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.918 3.370 2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.466 2.376 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.051 2.026 3.137 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.293 2.465 4.518 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.292 1.039 4.885 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.614 0.831 4.331 1.00 0.00 H new ATOM 745 N THR A 46 -18.970 0.960 -1.092 1.00 0.00 N ATOM 746 CA THR A 46 -18.013 1.505 -2.070 1.00 0.00 C ATOM 747 C THR A 46 -17.242 2.686 -1.455 1.00 0.00 C ATOM 748 O THR A 46 -17.830 3.516 -0.749 1.00 0.00 O ATOM 749 CB THR A 46 -18.727 1.952 -3.399 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.735 2.945 -3.125 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.373 0.759 -4.132 1.00 0.00 C ATOM 0 H THR A 46 -19.925 1.289 -1.230 1.00 0.00 H new ATOM 0 HA THR A 46 -17.311 0.711 -2.325 1.00 0.00 H new ATOM 0 HB THR A 46 -17.959 2.378 -4.045 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.167 3.212 -3.963 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.855 1.110 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.605 0.029 -4.386 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.116 0.294 -3.485 1.00 0.00 H new ATOM 759 N ASP A 47 -15.929 2.753 -1.740 1.00 0.00 N ATOM 760 CA ASP A 47 -15.013 3.779 -1.184 1.00 0.00 C ATOM 761 C ASP A 47 -15.438 5.199 -1.580 1.00 0.00 C ATOM 762 O ASP A 47 -15.165 6.150 -0.858 1.00 0.00 O ATOM 763 CB ASP A 47 -13.563 3.508 -1.635 1.00 0.00 C ATOM 764 CG ASP A 47 -13.115 2.086 -1.286 1.00 0.00 C ATOM 765 OD1 ASP A 47 -13.476 1.149 -2.042 1.00 0.00 O ATOM 766 OD2 ASP A 47 -12.418 1.890 -0.266 1.00 0.00 O ATOM 0 H ASP A 47 -15.466 2.095 -2.366 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.067 3.711 -0.097 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.483 3.660 -2.711 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -12.895 4.226 -1.161 1.00 0.00 H new ATOM 771 N ASP A 48 -16.149 5.308 -2.714 1.00 0.00 N ATOM 772 CA ASP A 48 -16.682 6.585 -3.235 1.00 0.00 C ATOM 773 C ASP A 48 -17.569 7.310 -2.191 1.00 0.00 C ATOM 774 O ASP A 48 -17.554 8.547 -2.093 1.00 0.00 O ATOM 775 CB ASP A 48 -17.484 6.308 -4.529 1.00 0.00 C ATOM 776 CG ASP A 48 -18.026 7.590 -5.191 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.228 8.334 -5.800 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.243 7.859 -5.111 1.00 0.00 O ATOM 0 H ASP A 48 -16.374 4.506 -3.303 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.843 7.246 -3.453 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -16.846 5.782 -5.239 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.318 5.645 -4.298 1.00 0.00 H new ATOM 783 N ILE A 49 -18.319 6.512 -1.414 1.00 0.00 N ATOM 784 CA ILE A 49 -19.177 7.009 -0.322 1.00 0.00 C ATOM 785 C ILE A 49 -18.323 7.647 0.795 1.00 0.00 C ATOM 786 O ILE A 49 -18.576 8.779 1.214 1.00 0.00 O ATOM 787 CB ILE A 49 -20.060 5.844 0.271 1.00 0.00 C ATOM 788 CG1 ILE A 49 -20.921 5.188 -0.860 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.950 6.334 1.445 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.785 4.013 -0.424 1.00 0.00 C ATOM 0 H ILE A 49 -18.349 5.498 -1.525 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.838 7.771 -0.735 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.389 5.088 0.678 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.568 5.952 -1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.253 4.852 -1.653 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.542 5.501 1.825 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.318 6.723 2.243 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.616 7.122 1.093 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.340 3.632 -1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.150 3.223 -0.023 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.485 4.341 0.345 1.00 0.00 H new ATOM 802 N LEU A 50 -17.277 6.921 1.216 1.00 0.00 N ATOM 803 CA LEU A 50 -16.433 7.323 2.357 1.00 0.00 C ATOM 804 C LEU A 50 -15.653 8.595 2.017 1.00 0.00 C ATOM 805 O LEU A 50 -15.698 9.563 2.769 1.00 0.00 O ATOM 806 CB LEU A 50 -15.450 6.198 2.778 1.00 0.00 C ATOM 807 CG LEU A 50 -16.076 4.866 3.294 1.00 0.00 C ATOM 808 CD1 LEU A 50 -17.178 5.103 4.339 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.561 3.973 2.148 1.00 0.00 C ATOM 0 H LEU A 50 -16.991 6.044 0.780 1.00 0.00 H new ATOM 0 HA LEU A 50 -17.097 7.516 3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.816 5.965 1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.800 6.591 3.559 1.00 0.00 H new ATOM 0 HG LEU A 50 -15.275 4.327 3.800 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.581 4.145 4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.760 5.632 5.195 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.976 5.701 3.898 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.989 3.057 2.556 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.319 4.502 1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.720 3.723 1.501 1.00 0.00 H new ATOM 821 N ILE A 51 -14.981 8.582 0.851 1.00 0.00 N ATOM 822 CA ILE A 51 -14.175 9.714 0.374 1.00 0.00 C ATOM 823 C ILE A 51 -15.025 11.004 0.364 1.00 0.00 C ATOM 824 O ILE A 51 -14.646 11.993 0.985 1.00 0.00 O ATOM 825 CB ILE A 51 -13.492 9.415 -1.035 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.184 8.548 -0.873 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.156 10.716 -1.812 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.326 7.217 -0.154 1.00 0.00 C ATOM 0 H ILE A 51 -14.983 7.785 0.215 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.350 9.865 1.070 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.224 8.850 -1.612 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.780 8.355 -1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.445 9.145 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.693 10.461 -2.765 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.072 11.279 -1.993 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.467 11.323 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.356 6.722 -0.110 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.692 7.388 0.858 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.032 6.585 -0.694 1.00 0.00 H new ATOM 840 N TYR A 52 -16.209 10.925 -0.262 1.00 0.00 N ATOM 841 CA TYR A 52 -17.202 12.017 -0.283 1.00 0.00 C ATOM 842 C TYR A 52 -17.524 12.570 1.142 1.00 0.00 C ATOM 843 O TYR A 52 -17.381 13.768 1.378 1.00 0.00 O ATOM 844 CB TYR A 52 -18.493 11.535 -0.994 1.00 0.00 C ATOM 845 CG TYR A 52 -19.632 12.565 -1.010 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.477 13.818 -1.619 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.861 12.296 -0.398 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.502 14.750 -1.614 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.877 13.224 -0.392 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.698 14.447 -1.000 1.00 0.00 C ATOM 851 OH TYR A 52 -22.718 15.375 -0.979 1.00 0.00 O ATOM 0 H TYR A 52 -16.510 10.095 -0.773 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.766 12.846 -0.840 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.248 11.266 -2.022 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.847 10.628 -0.503 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.542 14.061 -2.101 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.016 11.340 0.080 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.364 15.710 -2.089 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.816 12.993 0.090 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.491 15.001 -0.508 1.00 0.00 H new ATOM 861 N HIS A 53 -17.905 11.672 2.076 1.00 0.00 N ATOM 862 CA HIS A 53 -18.361 12.053 3.453 1.00 0.00 C ATOM 863 C HIS A 53 -17.233 12.696 4.283 1.00 0.00 C ATOM 864 O HIS A 53 -17.463 13.629 5.066 1.00 0.00 O ATOM 865 CB HIS A 53 -18.925 10.815 4.218 1.00 0.00 C ATOM 866 CG HIS A 53 -20.269 10.344 3.739 1.00 0.00 C ATOM 867 ND1 HIS A 53 -20.793 10.274 2.497 1.00 0.00 N flip ATOM 868 CD2 HIS A 53 -21.233 9.840 4.581 1.00 0.00 C flip ATOM 869 CE1 HIS A 53 -22.038 9.739 2.613 1.00 0.00 C flip ATOM 870 NE2 HIS A 53 -22.277 9.481 3.873 1.00 0.00 N flip ATOM 0 H HIS A 53 -17.909 10.666 1.910 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.152 12.792 3.323 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.214 9.994 4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -18.997 11.061 5.278 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -20.339 10.568 1.632 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -21.144 9.754 5.654 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -22.720 9.556 1.796 1.00 0.00 H new ATOM 879 N LEU A 54 -16.023 12.182 4.105 1.00 0.00 N ATOM 880 CA LEU A 54 -14.841 12.629 4.849 1.00 0.00 C ATOM 881 C LEU A 54 -14.295 13.944 4.256 1.00 0.00 C ATOM 882 O LEU A 54 -13.642 14.715 4.961 1.00 0.00 O ATOM 883 CB LEU A 54 -13.776 11.496 4.913 1.00 0.00 C ATOM 884 CG LEU A 54 -14.007 10.380 5.997 1.00 0.00 C ATOM 885 CD1 LEU A 54 -13.920 10.952 7.418 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.320 9.594 5.799 1.00 0.00 C ATOM 0 H LEU A 54 -15.827 11.437 3.436 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.122 12.847 5.879 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.727 11.017 3.935 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -12.803 11.952 5.094 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.197 9.663 5.861 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.084 10.154 8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -12.933 11.387 7.575 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -14.681 11.722 7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.415 8.841 6.581 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.166 10.280 5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.308 9.105 4.825 1.00 0.00 H new ATOM 898 N LYS A 55 -14.578 14.189 2.960 1.00 0.00 N ATOM 899 CA LYS A 55 -14.308 15.484 2.311 1.00 0.00 C ATOM 900 C LYS A 55 -15.309 16.558 2.780 1.00 0.00 C ATOM 901 O LYS A 55 -14.967 17.741 2.868 1.00 0.00 O ATOM 902 CB LYS A 55 -14.362 15.347 0.779 1.00 0.00 C ATOM 903 CG LYS A 55 -13.185 14.549 0.175 1.00 0.00 C ATOM 904 CD LYS A 55 -13.173 14.543 -1.369 1.00 0.00 C ATOM 905 CE LYS A 55 -14.538 14.223 -1.985 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.483 14.235 -3.471 1.00 0.00 N ATOM 0 H LYS A 55 -14.998 13.497 2.339 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.305 15.797 2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.297 14.861 0.501 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.377 16.343 0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.247 14.971 0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.231 13.521 0.534 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.841 15.518 -1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.445 13.810 -1.717 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.873 13.245 -1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.273 14.951 -1.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.424 14.014 -3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.187 15.176 -3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.800 13.523 -3.799 1.00 0.00 H new ATOM 920 N MET A 56 -16.554 16.124 3.051 1.00 0.00 N ATOM 921 CA MET A 56 -17.614 16.998 3.609 1.00 0.00 C ATOM 922 C MET A 56 -17.181 17.589 4.969 1.00 0.00 C ATOM 923 O MET A 56 -17.388 18.781 5.231 1.00 0.00 O ATOM 924 CB MET A 56 -18.961 16.228 3.759 1.00 0.00 C ATOM 925 CG MET A 56 -19.615 15.785 2.436 1.00 0.00 C ATOM 926 SD MET A 56 -21.106 14.786 2.679 1.00 0.00 S ATOM 927 CE MET A 56 -22.178 15.923 3.558 1.00 0.00 C ATOM 0 H MET A 56 -16.857 15.163 2.892 1.00 0.00 H new ATOM 0 HA MET A 56 -17.767 17.818 2.907 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.789 15.345 4.374 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.665 16.861 4.299 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.868 16.668 1.850 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.892 15.213 1.854 1.00 0.00 H new ATOM 0 HE1 MET A 56 -23.195 15.530 3.568 1.00 0.00 H new ATOM 0 HE2 MET A 56 -21.824 16.039 4.582 1.00 0.00 H new ATOM 0 HE3 MET A 56 -22.168 16.892 3.059 1.00 0.00 H new