USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 280 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 30 GLN :FLIP amide:sc= -0.0601 F(o=-2.5,f=-1.2) USER MOD Set 1.2: A 32 HIS :FLIP no HE2:sc= -1.17 X(o=-1.6,f=-1.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.178 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0443 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 2.38 K(o=2.4,f=-11!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0296 K(o=-0.03,f=-1.1) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.0974 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.731 -15.233 -8.947 1.00 0.00 N ATOM 2 CA GLY A 1 -15.546 -14.956 -9.791 1.00 0.00 C ATOM 3 C GLY A 1 -15.830 -13.896 -10.831 1.00 0.00 C ATOM 4 O GLY A 1 -16.664 -14.094 -11.716 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.495 -15.965 -8.247 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.018 -14.363 -8.455 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.513 -15.566 -9.546 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.718 -14.633 -9.160 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.230 -15.874 -10.286 1.00 0.00 H new ATOM 10 N SER A 2 -15.148 -12.765 -10.726 1.00 0.00 N ATOM 11 CA SER A 2 -15.327 -11.676 -11.677 1.00 0.00 C ATOM 12 C SER A 2 -14.029 -10.879 -11.873 1.00 0.00 C ATOM 13 O SER A 2 -13.549 -10.764 -13.000 1.00 0.00 O ATOM 14 CB SER A 2 -16.481 -10.755 -11.246 1.00 0.00 C ATOM 15 OG SER A 2 -16.919 -11.045 -9.927 1.00 0.00 O ATOM 0 H SER A 2 -14.465 -12.577 -9.992 1.00 0.00 H new ATOM 0 HA SER A 2 -15.587 -12.118 -12.639 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.157 -9.716 -11.302 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.315 -10.867 -11.939 1.00 0.00 H new ATOM 0 HG SER A 2 -17.651 -10.440 -9.685 1.00 0.00 H new ATOM 21 N PRO A 3 -13.422 -10.320 -10.799 1.00 0.00 N ATOM 22 CA PRO A 3 -12.202 -9.519 -10.934 1.00 0.00 C ATOM 23 C PRO A 3 -10.948 -10.377 -11.107 1.00 0.00 C ATOM 24 O PRO A 3 -10.918 -11.539 -10.696 1.00 0.00 O ATOM 25 CB PRO A 3 -12.147 -8.749 -9.616 1.00 0.00 C ATOM 26 CG PRO A 3 -12.803 -9.647 -8.627 1.00 0.00 C ATOM 27 CD PRO A 3 -13.857 -10.411 -9.386 1.00 0.00 C ATOM 0 HA PRO A 3 -12.227 -8.884 -11.820 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -11.119 -8.528 -9.329 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -12.669 -7.795 -9.692 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -12.078 -10.326 -8.177 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.248 -9.072 -7.815 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -13.916 -11.447 -9.053 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -14.846 -9.974 -9.244 1.00 0.00 H new ATOM 35 N PRO A 4 -9.901 -9.818 -11.736 1.00 0.00 N ATOM 36 CA PRO A 4 -8.620 -10.507 -11.903 1.00 0.00 C ATOM 37 C PRO A 4 -7.774 -10.456 -10.631 1.00 0.00 C ATOM 38 O PRO A 4 -6.748 -11.129 -10.524 1.00 0.00 O ATOM 39 CB PRO A 4 -7.950 -9.722 -13.027 1.00 0.00 C ATOM 40 CG PRO A 4 -8.485 -8.339 -12.889 1.00 0.00 C ATOM 41 CD PRO A 4 -9.892 -8.479 -12.363 1.00 0.00 C ATOM 0 HA PRO A 4 -8.743 -11.568 -12.121 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.864 -9.739 -12.930 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -8.189 -10.144 -14.003 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.871 -7.751 -12.206 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -8.478 -7.822 -13.849 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.129 -7.697 -11.641 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.628 -8.407 -13.164 1.00 0.00 H new ATOM 49 N LEU A 5 -8.213 -9.645 -9.674 1.00 0.00 N ATOM 50 CA LEU A 5 -7.530 -9.520 -8.393 1.00 0.00 C ATOM 51 C LEU A 5 -7.754 -10.776 -7.557 1.00 0.00 C ATOM 52 O LEU A 5 -8.897 -11.180 -7.334 1.00 0.00 O ATOM 53 CB LEU A 5 -8.038 -8.284 -7.645 1.00 0.00 C ATOM 54 CG LEU A 5 -7.089 -7.714 -6.584 1.00 0.00 C ATOM 55 CD1 LEU A 5 -5.891 -7.042 -7.235 1.00 0.00 C ATOM 56 CD2 LEU A 5 -7.827 -6.729 -5.693 1.00 0.00 C ATOM 0 H LEU A 5 -9.045 -9.061 -9.763 1.00 0.00 H new ATOM 0 HA LEU A 5 -6.461 -9.405 -8.571 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -8.250 -7.502 -8.374 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.983 -8.536 -7.164 1.00 0.00 H new ATOM 0 HG LEU A 5 -6.726 -8.539 -5.971 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.232 -6.645 -6.463 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.348 -7.771 -7.837 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.233 -6.227 -7.873 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.142 -6.332 -4.944 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.216 -5.911 -6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.653 -7.237 -5.196 1.00 0.00 H new ATOM 68 N PRO A 6 -6.668 -11.418 -7.104 1.00 0.00 N ATOM 69 CA PRO A 6 -6.744 -12.666 -6.338 1.00 0.00 C ATOM 70 C PRO A 6 -7.429 -12.486 -4.984 1.00 0.00 C ATOM 71 O PRO A 6 -7.418 -11.396 -4.407 1.00 0.00 O ATOM 72 CB PRO A 6 -5.273 -13.069 -6.143 1.00 0.00 C ATOM 73 CG PRO A 6 -4.510 -12.263 -7.136 1.00 0.00 C ATOM 74 CD PRO A 6 -5.278 -10.987 -7.300 1.00 0.00 C ATOM 0 HA PRO A 6 -7.339 -13.416 -6.859 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -4.939 -12.860 -5.127 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -5.132 -14.137 -6.311 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -3.497 -12.067 -6.786 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -4.423 -12.792 -8.085 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -4.979 -10.238 -6.567 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -5.126 -10.547 -8.286 1.00 0.00 H new ATOM 82 N PRO A 7 -8.042 -13.560 -4.469 1.00 0.00 N ATOM 83 CA PRO A 7 -8.729 -13.546 -3.176 1.00 0.00 C ATOM 84 C PRO A 7 -7.772 -13.241 -2.034 1.00 0.00 C ATOM 85 O PRO A 7 -6.720 -13.874 -1.907 1.00 0.00 O ATOM 86 CB PRO A 7 -9.289 -14.970 -3.040 1.00 0.00 C ATOM 87 CG PRO A 7 -9.290 -15.515 -4.427 1.00 0.00 C ATOM 88 CD PRO A 7 -8.116 -14.876 -5.111 1.00 0.00 C ATOM 0 HA PRO A 7 -9.498 -12.775 -3.130 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.671 -15.576 -2.378 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.294 -14.961 -2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -9.197 -16.601 -4.422 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -10.221 -15.277 -4.941 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.201 -15.450 -4.964 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.271 -14.793 -6.187 1.00 0.00 H new ATOM 96 N GLY A 8 -8.141 -12.278 -1.207 1.00 0.00 N ATOM 97 CA GLY A 8 -7.277 -11.856 -0.123 1.00 0.00 C ATOM 98 C GLY A 8 -6.574 -10.555 -0.447 1.00 0.00 C ATOM 99 O GLY A 8 -5.733 -10.094 0.313 1.00 0.00 O ATOM 0 H GLY A 8 -9.028 -11.777 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.865 -11.736 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.537 -12.631 0.076 1.00 0.00 H new ATOM 103 N TRP A 9 -6.908 -9.975 -1.591 1.00 0.00 N ATOM 104 CA TRP A 9 -6.406 -8.658 -1.962 1.00 0.00 C ATOM 105 C TRP A 9 -7.549 -7.646 -1.926 1.00 0.00 C ATOM 106 O TRP A 9 -8.649 -7.934 -2.402 1.00 0.00 O ATOM 107 CB TRP A 9 -5.788 -8.686 -3.364 1.00 0.00 C ATOM 108 CG TRP A 9 -4.455 -9.368 -3.436 1.00 0.00 C ATOM 109 CD1 TRP A 9 -4.212 -10.657 -3.815 1.00 0.00 C ATOM 110 CD2 TRP A 9 -3.181 -8.792 -3.129 1.00 0.00 C ATOM 111 NE1 TRP A 9 -2.863 -10.916 -3.765 1.00 0.00 N ATOM 112 CE2 TRP A 9 -2.208 -9.788 -3.342 1.00 0.00 C ATOM 113 CE3 TRP A 9 -2.769 -7.529 -2.696 1.00 0.00 C ATOM 114 CZ2 TRP A 9 -0.848 -9.557 -3.132 1.00 0.00 C ATOM 115 CZ3 TRP A 9 -1.421 -7.301 -2.488 1.00 0.00 C ATOM 116 CH2 TRP A 9 -0.474 -8.311 -2.706 1.00 0.00 C ATOM 0 H TRP A 9 -7.528 -10.398 -2.282 1.00 0.00 H new ATOM 0 HA TRP A 9 -5.634 -8.368 -1.249 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.477 -9.188 -4.042 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -5.679 -7.662 -3.721 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.969 -11.369 -4.111 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -2.421 -11.804 -4.004 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -3.491 -6.744 -2.527 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -0.116 -10.334 -3.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -1.093 -6.329 -2.152 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.572 -8.102 -2.534 1.00 0.00 H new ATOM 127 N GLU A 10 -7.301 -6.477 -1.349 1.00 0.00 N ATOM 128 CA GLU A 10 -8.332 -5.450 -1.243 1.00 0.00 C ATOM 129 C GLU A 10 -7.831 -4.110 -1.772 1.00 0.00 C ATOM 130 O GLU A 10 -6.742 -3.662 -1.417 1.00 0.00 O ATOM 131 CB GLU A 10 -8.768 -5.298 0.212 1.00 0.00 C ATOM 132 CG GLU A 10 -10.174 -5.799 0.489 1.00 0.00 C ATOM 133 CD GLU A 10 -10.550 -5.688 1.953 1.00 0.00 C ATOM 134 OE1 GLU A 10 -10.119 -4.717 2.608 1.00 0.00 O ATOM 135 OE2 GLU A 10 -11.281 -6.572 2.454 1.00 0.00 O ATOM 0 H GLU A 10 -6.400 -6.216 -0.949 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.183 -5.761 -1.849 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.068 -5.839 0.849 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.706 -4.246 0.492 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.884 -5.229 -0.110 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.254 -6.839 0.174 1.00 0.00 H new ATOM 142 N GLU A 11 -8.632 -3.474 -2.616 1.00 0.00 N ATOM 143 CA GLU A 11 -8.284 -2.171 -3.165 1.00 0.00 C ATOM 144 C GLU A 11 -8.537 -1.077 -2.135 1.00 0.00 C ATOM 145 O GLU A 11 -9.660 -0.906 -1.653 1.00 0.00 O ATOM 146 CB GLU A 11 -9.083 -1.894 -4.437 1.00 0.00 C ATOM 147 CG GLU A 11 -8.629 -0.645 -5.173 1.00 0.00 C ATOM 148 CD GLU A 11 -9.790 0.215 -5.619 1.00 0.00 C ATOM 149 OE1 GLU A 11 -10.675 -0.294 -6.341 1.00 0.00 O ATOM 150 OE2 GLU A 11 -9.830 1.407 -5.248 1.00 0.00 O ATOM 0 H GLU A 11 -9.529 -3.840 -2.936 1.00 0.00 H new ATOM 0 HA GLU A 11 -7.223 -2.176 -3.417 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -8.998 -2.751 -5.105 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -10.138 -1.793 -4.180 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.976 -0.061 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -8.039 -0.933 -6.043 1.00 0.00 H new ATOM 157 N LYS A 12 -7.480 -0.372 -1.771 1.00 0.00 N ATOM 158 CA LYS A 12 -7.569 0.692 -0.786 1.00 0.00 C ATOM 159 C LYS A 12 -6.807 1.924 -1.257 1.00 0.00 C ATOM 160 O LYS A 12 -5.982 1.844 -2.161 1.00 0.00 O ATOM 161 CB LYS A 12 -7.013 0.212 0.557 1.00 0.00 C ATOM 162 CG LYS A 12 -8.027 0.246 1.686 1.00 0.00 C ATOM 163 CD LYS A 12 -8.609 -1.131 1.957 1.00 0.00 C ATOM 164 CE LYS A 12 -8.642 -1.441 3.444 1.00 0.00 C ATOM 165 NZ LYS A 12 -10.032 -1.616 3.942 1.00 0.00 N ATOM 0 H LYS A 12 -6.543 -0.519 -2.146 1.00 0.00 H new ATOM 0 HA LYS A 12 -8.618 0.961 -0.661 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.643 -0.807 0.443 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.159 0.832 0.829 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.552 0.625 2.591 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.830 0.938 1.433 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -9.619 -1.186 1.551 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -8.016 -1.886 1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.069 -2.348 3.639 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.158 -0.634 3.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.012 -1.826 4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.572 -0.742 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -10.486 -2.403 3.435 1.00 0.00 H new ATOM 179 N VAL A 13 -7.092 3.063 -0.651 1.00 0.00 N ATOM 180 CA VAL A 13 -6.322 4.276 -0.898 1.00 0.00 C ATOM 181 C VAL A 13 -5.759 4.797 0.423 1.00 0.00 C ATOM 182 O VAL A 13 -6.416 4.703 1.462 1.00 0.00 O ATOM 183 CB VAL A 13 -7.180 5.358 -1.611 1.00 0.00 C ATOM 184 CG1 VAL A 13 -7.017 6.734 -0.988 1.00 0.00 C ATOM 185 CG2 VAL A 13 -6.829 5.418 -3.085 1.00 0.00 C ATOM 0 H VAL A 13 -7.853 3.177 0.018 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.495 4.038 -1.567 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.223 5.066 -1.490 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.638 7.452 -1.524 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.323 6.699 0.057 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.973 7.040 -1.050 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -7.437 6.180 -3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.774 5.668 -3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.023 4.449 -3.545 1.00 0.00 H new ATOM 195 N ASP A 14 -4.535 5.307 0.391 1.00 0.00 N ATOM 196 CA ASP A 14 -3.882 5.796 1.602 1.00 0.00 C ATOM 197 C ASP A 14 -4.229 7.268 1.853 1.00 0.00 C ATOM 198 O ASP A 14 -5.074 7.841 1.166 1.00 0.00 O ATOM 199 CB ASP A 14 -2.360 5.603 1.510 1.00 0.00 C ATOM 200 CG ASP A 14 -1.658 6.746 0.804 1.00 0.00 C ATOM 201 OD1 ASP A 14 -2.193 7.240 -0.206 1.00 0.00 O ATOM 202 OD2 ASP A 14 -0.579 7.161 1.265 1.00 0.00 O ATOM 0 H ASP A 14 -3.974 5.394 -0.457 1.00 0.00 H new ATOM 0 HA ASP A 14 -4.251 5.214 2.447 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.951 5.499 2.515 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.149 4.673 0.982 1.00 0.00 H new ATOM 207 N ASN A 15 -3.566 7.878 2.830 1.00 0.00 N ATOM 208 CA ASN A 15 -3.846 9.263 3.204 1.00 0.00 C ATOM 209 C ASN A 15 -3.408 10.244 2.113 1.00 0.00 C ATOM 210 O ASN A 15 -3.912 11.365 2.048 1.00 0.00 O ATOM 211 CB ASN A 15 -3.153 9.611 4.527 1.00 0.00 C ATOM 212 CG ASN A 15 -1.664 9.851 4.368 1.00 0.00 C ATOM 213 OD1 ASN A 15 -0.912 8.945 4.018 1.00 0.00 O ATOM 214 ND2 ASN A 15 -1.226 11.069 4.639 1.00 0.00 N ATOM 0 H ASN A 15 -2.829 7.435 3.379 1.00 0.00 H new ATOM 0 HA ASN A 15 -4.925 9.356 3.327 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -3.616 10.502 4.951 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -3.311 8.801 5.238 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -0.232 11.283 4.560 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -1.882 11.795 4.927 1.00 0.00 H new ATOM 221 N LEU A 16 -2.479 9.825 1.261 1.00 0.00 N ATOM 222 CA LEU A 16 -1.973 10.691 0.203 1.00 0.00 C ATOM 223 C LEU A 16 -2.821 10.569 -1.060 1.00 0.00 C ATOM 224 O LEU A 16 -3.020 11.547 -1.781 1.00 0.00 O ATOM 225 CB LEU A 16 -0.517 10.347 -0.111 1.00 0.00 C ATOM 226 CG LEU A 16 0.476 11.485 0.122 1.00 0.00 C ATOM 227 CD1 LEU A 16 1.226 11.275 1.429 1.00 0.00 C ATOM 228 CD2 LEU A 16 1.445 11.590 -1.045 1.00 0.00 C ATOM 0 H LEU A 16 -2.062 8.894 1.282 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.030 11.721 0.555 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.220 9.494 0.500 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.449 10.032 -1.152 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.077 12.422 0.192 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.929 12.094 1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.516 11.249 2.256 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.771 10.332 1.388 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.146 12.405 -0.864 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.995 10.654 -1.147 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.890 11.786 -1.962 1.00 0.00 H new ATOM 240 N GLY A 17 -3.314 9.367 -1.325 1.00 0.00 N ATOM 241 CA GLY A 17 -4.123 9.137 -2.507 1.00 0.00 C ATOM 242 C GLY A 17 -3.538 8.060 -3.394 1.00 0.00 C ATOM 243 O GLY A 17 -3.806 8.013 -4.594 1.00 0.00 O ATOM 0 H GLY A 17 -3.168 8.544 -0.741 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.131 8.851 -2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.210 10.065 -3.073 1.00 0.00 H new ATOM 247 N ARG A 18 -2.730 7.195 -2.799 1.00 0.00 N ATOM 248 CA ARG A 18 -2.103 6.107 -3.525 1.00 0.00 C ATOM 249 C ARG A 18 -3.008 4.889 -3.487 1.00 0.00 C ATOM 250 O ARG A 18 -3.150 4.249 -2.446 1.00 0.00 O ATOM 251 CB ARG A 18 -0.731 5.757 -2.922 1.00 0.00 C ATOM 252 CG ARG A 18 0.016 6.948 -2.342 1.00 0.00 C ATOM 253 CD ARG A 18 1.368 7.136 -3.003 1.00 0.00 C ATOM 254 NE ARG A 18 1.284 8.042 -4.145 1.00 0.00 N ATOM 255 CZ ARG A 18 2.046 9.120 -4.303 1.00 0.00 C ATOM 256 NH1 ARG A 18 2.974 9.423 -3.408 1.00 0.00 N ATOM 257 NH2 ARG A 18 1.876 9.892 -5.366 1.00 0.00 N ATOM 0 H ARG A 18 -2.494 7.229 -1.807 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.949 6.422 -4.557 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.870 5.013 -2.138 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.114 5.296 -3.693 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.581 7.851 -2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.151 6.806 -1.270 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.078 7.530 -2.276 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.751 6.170 -3.331 1.00 0.00 H new ATOM 0 HE ARG A 18 0.596 7.834 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.108 8.828 -2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 18 3.555 10.252 -3.536 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.164 9.658 -6.058 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.457 10.720 -5.493 1.00 0.00 H new ATOM 271 N THR A 19 -3.652 4.598 -4.605 1.00 0.00 N ATOM 272 CA THR A 19 -4.491 3.417 -4.702 1.00 0.00 C ATOM 273 C THR A 19 -3.643 2.154 -4.619 1.00 0.00 C ATOM 274 O THR A 19 -2.962 1.782 -5.578 1.00 0.00 O ATOM 275 CB THR A 19 -5.304 3.405 -6.007 1.00 0.00 C ATOM 276 OG1 THR A 19 -5.489 4.751 -6.475 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.656 2.739 -5.789 1.00 0.00 C ATOM 0 H THR A 19 -3.610 5.161 -5.454 1.00 0.00 H new ATOM 0 HA THR A 19 -5.188 3.444 -3.865 1.00 0.00 H new ATOM 0 HB THR A 19 -4.755 2.835 -6.756 1.00 0.00 H new ATOM 0 HG1 THR A 19 -6.006 4.740 -7.308 1.00 0.00 H new ATOM 0 HG21 THR A 19 -7.217 2.740 -6.724 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.506 1.712 -5.457 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.214 3.288 -5.030 1.00 0.00 H new ATOM 285 N TYR A 20 -3.680 1.511 -3.467 1.00 0.00 N ATOM 286 CA TYR A 20 -2.891 0.324 -3.233 1.00 0.00 C ATOM 287 C TYR A 20 -3.783 -0.883 -3.010 1.00 0.00 C ATOM 288 O TYR A 20 -5.000 -0.761 -2.894 1.00 0.00 O ATOM 289 CB TYR A 20 -1.944 0.524 -2.041 1.00 0.00 C ATOM 290 CG TYR A 20 -2.622 0.670 -0.692 1.00 0.00 C ATOM 291 CD1 TYR A 20 -3.044 1.911 -0.225 1.00 0.00 C ATOM 292 CD2 TYR A 20 -2.813 -0.433 0.127 1.00 0.00 C ATOM 293 CE1 TYR A 20 -3.637 2.039 1.016 1.00 0.00 C ATOM 294 CE2 TYR A 20 -3.408 -0.309 1.364 1.00 0.00 C ATOM 295 CZ TYR A 20 -3.816 0.926 1.805 1.00 0.00 C ATOM 296 OH TYR A 20 -4.401 1.048 3.044 1.00 0.00 O ATOM 0 H TYR A 20 -4.255 1.797 -2.674 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.287 0.141 -4.122 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.260 -0.323 -1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.339 1.412 -2.223 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.906 2.787 -0.842 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.490 -1.407 -0.211 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.959 3.009 1.366 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.553 -1.181 1.985 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.453 0.167 3.469 1.00 0.00 H new ATOM 306 N TYR A 21 -3.169 -2.046 -2.953 1.00 0.00 N ATOM 307 CA TYR A 21 -3.898 -3.282 -2.760 1.00 0.00 C ATOM 308 C TYR A 21 -3.368 -3.994 -1.531 1.00 0.00 C ATOM 309 O TYR A 21 -2.210 -4.415 -1.492 1.00 0.00 O ATOM 310 CB TYR A 21 -3.791 -4.168 -4.008 1.00 0.00 C ATOM 311 CG TYR A 21 -4.253 -3.471 -5.271 1.00 0.00 C ATOM 312 CD1 TYR A 21 -5.596 -3.454 -5.630 1.00 0.00 C ATOM 313 CD2 TYR A 21 -3.348 -2.808 -6.090 1.00 0.00 C ATOM 314 CE1 TYR A 21 -6.021 -2.801 -6.772 1.00 0.00 C ATOM 315 CE2 TYR A 21 -3.767 -2.149 -7.229 1.00 0.00 C ATOM 316 CZ TYR A 21 -5.102 -2.149 -7.567 1.00 0.00 C ATOM 317 OH TYR A 21 -5.520 -1.493 -8.706 1.00 0.00 O ATOM 0 H TYR A 21 -2.159 -2.161 -3.038 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.954 -3.061 -2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.756 -4.486 -4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.386 -5.069 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.319 -3.959 -5.007 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -2.299 -2.808 -5.832 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.067 -2.801 -7.040 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.050 -1.635 -7.853 1.00 0.00 H new ATOM 0 HH TYR A 21 -4.748 -1.085 -9.151 1.00 0.00 H new ATOM 327 N VAL A 22 -4.209 -4.095 -0.520 1.00 0.00 N ATOM 328 CA VAL A 22 -3.806 -4.673 0.743 1.00 0.00 C ATOM 329 C VAL A 22 -4.168 -6.148 0.801 1.00 0.00 C ATOM 330 O VAL A 22 -5.341 -6.520 0.746 1.00 0.00 O ATOM 331 CB VAL A 22 -4.432 -3.928 1.947 1.00 0.00 C ATOM 332 CG1 VAL A 22 -5.927 -3.733 1.766 1.00 0.00 C ATOM 333 CG2 VAL A 22 -4.142 -4.655 3.254 1.00 0.00 C ATOM 0 H VAL A 22 -5.179 -3.782 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.723 -4.568 0.810 1.00 0.00 H new ATOM 0 HB VAL A 22 -3.969 -2.942 1.993 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.333 -3.207 2.630 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.111 -3.147 0.865 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -6.412 -4.705 1.672 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.594 -4.109 4.082 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -4.560 -5.661 3.211 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.064 -4.716 3.405 1.00 0.00 H new ATOM 343 N ASN A 23 -3.151 -6.983 0.874 1.00 0.00 N ATOM 344 CA ASN A 23 -3.357 -8.403 1.083 1.00 0.00 C ATOM 345 C ASN A 23 -3.852 -8.633 2.510 1.00 0.00 C ATOM 346 O ASN A 23 -3.399 -7.973 3.438 1.00 0.00 O ATOM 347 CB ASN A 23 -2.052 -9.158 0.829 1.00 0.00 C ATOM 348 CG ASN A 23 -2.239 -10.662 0.802 1.00 0.00 C ATOM 349 OD1 ASN A 23 -2.088 -11.326 1.820 1.00 0.00 O ATOM 350 ND2 ASN A 23 -2.563 -11.207 -0.358 1.00 0.00 N ATOM 0 H ASN A 23 -2.174 -6.703 0.792 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.107 -8.777 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.628 -8.832 -0.121 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -1.331 -8.900 1.605 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.696 -12.216 -0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.680 -10.619 -1.183 1.00 0.00 H new ATOM 357 N HIS A 24 -4.800 -9.534 2.686 1.00 0.00 N ATOM 358 CA HIS A 24 -5.377 -9.773 4.005 1.00 0.00 C ATOM 359 C HIS A 24 -4.841 -11.062 4.613 1.00 0.00 C ATOM 360 O HIS A 24 -5.357 -11.551 5.614 1.00 0.00 O ATOM 361 CB HIS A 24 -6.903 -9.817 3.926 1.00 0.00 C ATOM 362 CG HIS A 24 -7.546 -8.484 4.149 1.00 0.00 C ATOM 363 ND1 HIS A 24 -8.670 -8.311 4.921 1.00 0.00 N ATOM 364 CD2 HIS A 24 -7.216 -7.252 3.691 1.00 0.00 C ATOM 365 CE1 HIS A 24 -9.012 -7.038 4.923 1.00 0.00 C ATOM 366 NE2 HIS A 24 -8.149 -6.366 4.183 1.00 0.00 N ATOM 0 H HIS A 24 -5.188 -10.112 1.940 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.085 -8.946 4.652 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.198 -10.196 2.948 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.278 -10.522 4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.376 -7.009 3.057 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -9.858 -6.615 5.444 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -8.170 -5.362 4.006 1.00 0.00 H new ATOM 375 N ASN A 25 -3.803 -11.604 4.000 1.00 0.00 N ATOM 376 CA ASN A 25 -3.164 -12.812 4.503 1.00 0.00 C ATOM 377 C ASN A 25 -1.788 -12.465 5.056 1.00 0.00 C ATOM 378 O ASN A 25 -1.513 -12.637 6.242 1.00 0.00 O ATOM 379 CB ASN A 25 -3.038 -13.846 3.381 1.00 0.00 C ATOM 380 CG ASN A 25 -3.810 -15.112 3.677 1.00 0.00 C ATOM 381 OD1 ASN A 25 -3.488 -15.850 4.611 1.00 0.00 O ATOM 382 ND2 ASN A 25 -4.837 -15.371 2.881 1.00 0.00 N ATOM 0 H ASN A 25 -3.382 -11.227 3.151 1.00 0.00 H new ATOM 0 HA ASN A 25 -3.774 -13.238 5.300 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -3.399 -13.413 2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -1.986 -14.091 3.232 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.398 -16.210 3.029 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.067 -14.731 2.120 1.00 0.00 H new ATOM 389 N ASN A 26 -0.940 -11.948 4.178 1.00 0.00 N ATOM 390 CA ASN A 26 0.401 -11.502 4.548 1.00 0.00 C ATOM 391 C ASN A 26 0.390 -10.001 4.846 1.00 0.00 C ATOM 392 O ASN A 26 1.342 -9.451 5.401 1.00 0.00 O ATOM 393 CB ASN A 26 1.376 -11.819 3.408 1.00 0.00 C ATOM 394 CG ASN A 26 2.823 -11.517 3.751 1.00 0.00 C ATOM 395 OD1 ASN A 26 3.205 -11.480 4.919 1.00 0.00 O ATOM 396 ND2 ASN A 26 3.641 -11.306 2.732 1.00 0.00 N ATOM 0 H ASN A 26 -1.159 -11.825 3.190 1.00 0.00 H new ATOM 0 HA ASN A 26 0.725 -12.027 5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.285 -12.873 3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.092 -11.244 2.526 1.00 0.00 H new ATOM 0 HD21 ASN A 26 4.626 -11.104 2.902 1.00 0.00 H new ATOM 0 HD22 ASN A 26 3.286 -11.345 1.777 1.00 0.00 H new ATOM 403 N ARG A 27 -0.712 -9.354 4.473 1.00 0.00 N ATOM 404 CA ARG A 27 -0.926 -7.922 4.711 1.00 0.00 C ATOM 405 C ARG A 27 0.159 -7.058 4.076 1.00 0.00 C ATOM 406 O ARG A 27 0.616 -6.079 4.669 1.00 0.00 O ATOM 407 CB ARG A 27 -1.031 -7.617 6.203 1.00 0.00 C ATOM 408 CG ARG A 27 -2.106 -8.415 6.924 1.00 0.00 C ATOM 409 CD ARG A 27 -2.160 -8.054 8.398 1.00 0.00 C ATOM 410 NE ARG A 27 -0.824 -8.027 8.999 1.00 0.00 N ATOM 411 CZ ARG A 27 -0.389 -7.077 9.826 1.00 0.00 C ATOM 412 NH1 ARG A 27 -1.191 -6.078 10.180 1.00 0.00 N ATOM 413 NH2 ARG A 27 0.852 -7.127 10.300 1.00 0.00 N ATOM 0 H ARG A 27 -1.489 -9.809 3.994 1.00 0.00 H new ATOM 0 HA ARG A 27 -1.872 -7.670 4.232 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.068 -7.817 6.673 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.234 -6.554 6.333 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -3.075 -8.223 6.464 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.907 -9.481 6.815 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.632 -7.079 8.517 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.782 -8.776 8.927 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.184 -8.787 8.769 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.144 -6.036 9.818 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -0.854 -5.353 10.813 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.470 -7.892 10.031 1.00 0.00 H new ATOM 0 HH22 ARG A 27 1.186 -6.400 10.933 1.00 0.00 H new ATOM 427 N SER A 28 0.565 -7.422 2.871 1.00 0.00 N ATOM 428 CA SER A 28 1.499 -6.612 2.112 1.00 0.00 C ATOM 429 C SER A 28 0.766 -5.430 1.484 1.00 0.00 C ATOM 430 O SER A 28 -0.010 -5.594 0.541 1.00 0.00 O ATOM 431 CB SER A 28 2.173 -7.468 1.041 1.00 0.00 C ATOM 432 OG SER A 28 2.539 -8.732 1.574 1.00 0.00 O ATOM 0 H SER A 28 0.262 -8.274 2.399 1.00 0.00 H new ATOM 0 HA SER A 28 2.270 -6.224 2.777 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.497 -7.604 0.197 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.058 -6.957 0.661 1.00 0.00 H new ATOM 0 HG SER A 28 2.968 -9.270 0.876 1.00 0.00 H new ATOM 438 N THR A 29 0.996 -4.247 2.032 1.00 0.00 N ATOM 439 CA THR A 29 0.323 -3.040 1.577 1.00 0.00 C ATOM 440 C THR A 29 1.113 -2.366 0.459 1.00 0.00 C ATOM 441 O THR A 29 1.734 -1.325 0.664 1.00 0.00 O ATOM 442 CB THR A 29 0.141 -2.051 2.747 1.00 0.00 C ATOM 443 OG1 THR A 29 1.085 -2.347 3.791 1.00 0.00 O ATOM 444 CG2 THR A 29 -1.269 -2.134 3.305 1.00 0.00 C ATOM 0 H THR A 29 1.650 -4.096 2.800 1.00 0.00 H new ATOM 0 HA THR A 29 -0.656 -3.327 1.193 1.00 0.00 H new ATOM 0 HB THR A 29 0.314 -1.042 2.372 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.965 -1.714 4.530 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.376 -1.429 4.129 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.986 -1.888 2.521 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.459 -3.145 3.666 1.00 0.00 H new ATOM 452 N GLN A 30 1.087 -2.967 -0.718 1.00 0.00 N ATOM 453 CA GLN A 30 1.858 -2.462 -1.842 1.00 0.00 C ATOM 454 C GLN A 30 0.961 -1.739 -2.844 1.00 0.00 C ATOM 455 O GLN A 30 -0.139 -2.203 -3.159 1.00 0.00 O ATOM 456 CB GLN A 30 2.612 -3.602 -2.524 1.00 0.00 C ATOM 457 CG GLN A 30 1.747 -4.810 -2.848 1.00 0.00 C ATOM 458 CD GLN A 30 2.433 -5.761 -3.777 1.00 0.00 C ATOM 459 OE1 GLN A 30 1.803 -6.018 -4.891 1.00 0.00 O flip ATOM 460 NE2 GLN A 30 3.518 -6.259 -3.492 1.00 0.00 N flip ATOM 0 H GLN A 30 0.541 -3.804 -0.921 1.00 0.00 H new ATOM 0 HA GLN A 30 2.582 -1.743 -1.460 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.057 -3.229 -3.446 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.432 -3.918 -1.880 1.00 0.00 H new ATOM 0 HG2 GLN A 30 1.489 -5.329 -1.925 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.812 -4.476 -3.298 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.970 -6.026 -2.608 1.00 0.00 H new ATOM 0 HE22 GLN A 30 3.968 -6.906 -4.139 1.00 0.00 H new ATOM 469 N TRP A 31 1.437 -0.606 -3.351 1.00 0.00 N ATOM 470 CA TRP A 31 0.637 0.219 -4.253 1.00 0.00 C ATOM 471 C TRP A 31 0.926 -0.084 -5.719 1.00 0.00 C ATOM 472 O TRP A 31 0.297 0.487 -6.607 1.00 0.00 O ATOM 473 CB TRP A 31 0.848 1.722 -3.999 1.00 0.00 C ATOM 474 CG TRP A 31 1.823 2.055 -2.911 1.00 0.00 C ATOM 475 CD1 TRP A 31 3.173 1.852 -2.927 1.00 0.00 C ATOM 476 CD2 TRP A 31 1.527 2.685 -1.659 1.00 0.00 C ATOM 477 NE1 TRP A 31 3.729 2.287 -1.752 1.00 0.00 N ATOM 478 CE2 TRP A 31 2.741 2.810 -0.960 1.00 0.00 C ATOM 479 CE3 TRP A 31 0.353 3.147 -1.059 1.00 0.00 C ATOM 480 CZ2 TRP A 31 2.813 3.381 0.307 1.00 0.00 C ATOM 481 CZ3 TRP A 31 0.427 3.714 0.195 1.00 0.00 C ATOM 482 CH2 TRP A 31 1.648 3.827 0.866 1.00 0.00 C ATOM 0 H TRP A 31 2.368 -0.239 -3.155 1.00 0.00 H new ATOM 0 HA TRP A 31 -0.402 -0.034 -4.040 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.189 2.186 -4.925 1.00 0.00 H new ATOM 0 HB3 TRP A 31 -0.114 2.171 -3.753 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.723 1.413 -3.746 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.718 2.230 -1.507 1.00 0.00 H new ATOM 0 HE3 TRP A 31 -0.595 3.061 -1.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 3.754 3.469 0.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -0.474 4.077 0.667 1.00 0.00 H new ATOM 0 HH2 TRP A 31 1.671 4.277 1.848 1.00 0.00 H new ATOM 493 N HIS A 32 1.864 -0.982 -5.987 1.00 0.00 N ATOM 494 CA HIS A 32 2.235 -1.271 -7.371 1.00 0.00 C ATOM 495 C HIS A 32 1.455 -2.447 -7.934 1.00 0.00 C ATOM 496 O HIS A 32 1.780 -2.935 -9.017 1.00 0.00 O ATOM 497 CB HIS A 32 3.740 -1.541 -7.529 1.00 0.00 C ATOM 498 CG HIS A 32 4.357 -2.421 -6.485 1.00 0.00 C ATOM 499 ND1 HIS A 32 5.238 -2.134 -5.501 1.00 0.00 N flip ATOM 500 CD2 HIS A 32 4.128 -3.777 -6.409 1.00 0.00 C flip ATOM 501 CE1 HIS A 32 5.529 -3.310 -4.855 1.00 0.00 C flip ATOM 502 NE2 HIS A 32 4.844 -4.283 -5.423 1.00 0.00 N flip ATOM 0 H HIS A 32 2.375 -1.515 -5.283 1.00 0.00 H new ATOM 0 HA HIS A 32 1.982 -0.374 -7.936 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.908 -1.995 -8.506 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.264 -0.585 -7.527 1.00 0.00 H new ATOM 0 HD1 HIS A 32 5.617 -1.213 -5.279 1.00 0.00 H new ATOM 0 HD2 HIS A 32 3.467 -4.337 -7.054 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.206 -3.420 -4.021 1.00 0.00 H new ATOM 511 N ARG A 33 0.435 -2.901 -7.196 1.00 0.00 N ATOM 512 CA ARG A 33 -0.361 -4.067 -7.599 1.00 0.00 C ATOM 513 C ARG A 33 0.502 -5.330 -7.549 1.00 0.00 C ATOM 514 O ARG A 33 1.728 -5.248 -7.647 1.00 0.00 O ATOM 515 CB ARG A 33 -0.939 -3.865 -9.010 1.00 0.00 C ATOM 516 CG ARG A 33 -2.344 -4.420 -9.201 1.00 0.00 C ATOM 517 CD ARG A 33 -3.075 -3.715 -10.331 1.00 0.00 C ATOM 518 NE ARG A 33 -2.360 -3.839 -11.596 1.00 0.00 N ATOM 519 CZ ARG A 33 -1.874 -2.805 -12.285 1.00 0.00 C ATOM 520 NH1 ARG A 33 -2.069 -1.562 -11.858 1.00 0.00 N ATOM 521 NH2 ARG A 33 -1.201 -3.021 -13.404 1.00 0.00 N ATOM 0 H ARG A 33 0.141 -2.478 -6.316 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.193 -4.181 -6.904 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.949 -2.799 -9.236 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.274 -4.337 -9.733 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.288 -5.488 -9.413 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.909 -4.308 -8.276 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.075 -4.135 -10.436 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -3.197 -2.660 -10.084 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.223 -4.775 -11.978 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.593 -1.394 -10.999 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.695 -0.776 -12.389 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.056 -3.975 -13.736 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.827 -2.234 -13.934 1.00 0.00 H new ATOM 535 N PRO A 34 -0.110 -6.505 -7.322 1.00 0.00 N ATOM 536 CA PRO A 34 0.603 -7.796 -7.356 1.00 0.00 C ATOM 537 C PRO A 34 1.203 -8.133 -8.734 1.00 0.00 C ATOM 538 O PRO A 34 0.834 -9.132 -9.356 1.00 0.00 O ATOM 539 CB PRO A 34 -0.468 -8.823 -6.970 1.00 0.00 C ATOM 540 CG PRO A 34 -1.569 -8.042 -6.341 1.00 0.00 C ATOM 541 CD PRO A 34 -1.522 -6.668 -6.942 1.00 0.00 C ATOM 0 HA PRO A 34 1.461 -7.781 -6.684 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -0.824 -9.365 -7.846 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -0.068 -9.564 -6.277 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.534 -8.513 -6.528 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.442 -7.996 -5.259 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.182 -6.585 -7.806 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.835 -5.907 -6.227 1.00 0.00 H new ATOM 549 N SER A 35 2.118 -7.273 -9.192 1.00 0.00 N ATOM 550 CA SER A 35 2.913 -7.485 -10.403 1.00 0.00 C ATOM 551 C SER A 35 2.075 -7.933 -11.607 1.00 0.00 C ATOM 552 O SER A 35 2.461 -8.852 -12.329 1.00 0.00 O ATOM 553 CB SER A 35 4.024 -8.496 -10.112 1.00 0.00 C ATOM 554 OG SER A 35 4.731 -8.142 -8.928 1.00 0.00 O ATOM 0 H SER A 35 2.330 -6.393 -8.721 1.00 0.00 H new ATOM 0 HA SER A 35 3.345 -6.523 -10.680 1.00 0.00 H new ATOM 0 HB2 SER A 35 3.596 -9.492 -10.001 1.00 0.00 H new ATOM 0 HB3 SER A 35 4.714 -8.538 -10.955 1.00 0.00 H new ATOM 0 HG SER A 35 5.436 -8.801 -8.758 1.00 0.00 H new ATOM 560 N LEU A 36 0.943 -7.269 -11.825 1.00 0.00 N ATOM 561 CA LEU A 36 0.088 -7.544 -12.975 1.00 0.00 C ATOM 562 C LEU A 36 -0.959 -6.448 -13.108 1.00 0.00 C ATOM 563 O LEU A 36 -0.863 -5.634 -14.048 1.00 0.00 O ATOM 564 CB LEU A 36 -0.597 -8.909 -12.831 1.00 0.00 C ATOM 565 CG LEU A 36 -0.685 -9.753 -14.112 1.00 0.00 C ATOM 566 CD1 LEU A 36 -1.654 -9.130 -15.103 1.00 0.00 C ATOM 567 CD2 LEU A 36 0.689 -9.924 -14.744 1.00 0.00 C ATOM 568 OXT LEU A 36 -1.862 -6.387 -12.250 1.00 0.00 O ATOM 0 H LEU A 36 0.595 -6.530 -11.214 1.00 0.00 H new ATOM 0 HA LEU A 36 0.707 -7.565 -13.872 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.062 -9.485 -12.076 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.607 -8.749 -12.454 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.060 -10.739 -13.840 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.700 -9.744 -16.002 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.645 -9.069 -14.654 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.313 -8.129 -15.365 1.00 0.00 H new ATOM 0 HD21 LEU A 36 0.601 -10.525 -15.649 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.098 -8.946 -14.996 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.354 -10.424 -14.040 1.00 0.00 H new TER 580 LEU A 36