USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 312 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ 140:sc= 0.0308 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.411 K(o=-0.41,f=-2.9!) USER MOD Single : A 5 MET CE :methyl 160:sc= -0.0961 (180deg=-0.488) USER MOD Single : A 7 GLN : amide:sc= -0.531 X(o=-0.53,f=-0.5) USER MOD Single : A 9 HIS : no HE2:sc= -2.26 K(o=-2.3,f=-3.3!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-3.5!) USER MOD Single : A 19 ASN : amide:sc= -0.217 K(o=-0.22,f=-2.2!) USER MOD Single : A 23 GLN : amide:sc= -0.927 K(o=-0.93,f=-2.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.4!) USER MOD Single : A 30 SER OG : rot 57:sc= 0.421 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 148:sc= -0.207 (180deg=-0.874) USER MOD Single : A 41 LYS NZ :NH3+ -119:sc= -0.882 (180deg=-2.43!) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -52.404 16.383 -7.556 1.00 0.00 N ATOM 2 CA ALA A 1 -51.297 16.079 -6.615 1.00 0.00 C ATOM 3 C ALA A 1 -51.819 15.395 -5.356 1.00 0.00 C ATOM 4 O ALA A 1 -52.924 15.683 -4.896 1.00 0.00 O ATOM 5 CB ALA A 1 -50.549 17.351 -6.252 1.00 0.00 C ATOM 0 H1 ALA A 1 -52.249 17.318 -7.984 1.00 0.00 H new ATOM 0 H2 ALA A 1 -52.432 15.661 -8.304 1.00 0.00 H new ATOM 0 H3 ALA A 1 -53.307 16.383 -7.041 1.00 0.00 H new ATOM 0 HA ALA A 1 -50.609 15.394 -7.112 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -49.740 17.113 -5.561 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -50.135 17.800 -7.155 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -51.235 18.054 -5.779 1.00 0.00 H new ATOM 13 N ILE A 2 -51.018 14.491 -4.803 1.00 0.00 N ATOM 14 CA ILE A 2 -51.401 13.768 -3.597 1.00 0.00 C ATOM 15 C ILE A 2 -50.711 14.347 -2.366 1.00 0.00 C ATOM 16 O ILE A 2 -49.679 15.009 -2.474 1.00 0.00 O ATOM 17 CB ILE A 2 -51.057 12.270 -3.707 1.00 0.00 C ATOM 18 CG1 ILE A 2 -51.568 11.704 -5.033 1.00 0.00 C ATOM 19 CG2 ILE A 2 -51.650 11.504 -2.532 1.00 0.00 C ATOM 20 CD1 ILE A 2 -53.063 11.854 -5.217 1.00 0.00 C ATOM 0 H ILE A 2 -50.100 14.242 -5.171 1.00 0.00 H new ATOM 0 HA ILE A 2 -52.480 13.879 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 2 -49.973 12.157 -3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -51.057 12.206 -5.854 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -51.307 10.647 -5.093 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -51.399 10.447 -2.623 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -51.242 11.895 -1.600 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -52.734 11.621 -2.531 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -53.356 11.431 -6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -53.583 11.328 -4.416 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -53.329 12.911 -5.189 1.00 0.00 H new ATOM 32 N GLY A 3 -51.288 14.092 -1.196 1.00 0.00 N ATOM 33 CA GLY A 3 -50.714 14.595 0.038 1.00 0.00 C ATOM 34 C GLY A 3 -49.854 13.565 0.742 1.00 0.00 C ATOM 35 O GLY A 3 -50.077 13.256 1.913 1.00 0.00 O ATOM 0 H GLY A 3 -52.142 13.546 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -50.113 15.478 -0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -51.516 14.911 0.705 1.00 0.00 H new ATOM 39 N ASN A 4 -48.869 13.030 0.028 1.00 0.00 N ATOM 40 CA ASN A 4 -47.972 12.028 0.592 1.00 0.00 C ATOM 41 C ASN A 4 -46.517 12.463 0.449 1.00 0.00 C ATOM 42 O ASN A 4 -45.706 12.265 1.355 1.00 0.00 O ATOM 43 CB ASN A 4 -48.186 10.678 -0.097 1.00 0.00 C ATOM 44 CG ASN A 4 -48.332 9.540 0.894 1.00 0.00 C ATOM 45 OD1 ASN A 4 -48.536 9.763 2.088 1.00 0.00 O ATOM 46 ND2 ASN A 4 -48.229 8.311 0.403 1.00 0.00 N ATOM 0 H ASN A 4 -48.672 13.274 -0.943 1.00 0.00 H new ATOM 0 HA ASN A 4 -48.199 11.925 1.653 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -49.078 10.729 -0.721 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -47.345 10.474 -0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -48.319 7.505 1.022 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -48.060 8.172 -0.593 1.00 0.00 H new ATOM 53 N MET A 5 -46.191 13.055 -0.697 1.00 0.00 N ATOM 54 CA MET A 5 -44.843 13.517 -0.974 1.00 0.00 C ATOM 55 C MET A 5 -44.265 14.294 0.207 1.00 0.00 C ATOM 56 O MET A 5 -44.592 15.462 0.415 1.00 0.00 O ATOM 57 CB MET A 5 -44.842 14.391 -2.228 1.00 0.00 C ATOM 58 CG MET A 5 -43.756 14.026 -3.223 1.00 0.00 C ATOM 59 SD MET A 5 -42.096 14.226 -2.546 1.00 0.00 S ATOM 60 CE MET A 5 -41.600 12.516 -2.356 1.00 0.00 C ATOM 0 H MET A 5 -46.854 13.225 -1.453 1.00 0.00 H new ATOM 0 HA MET A 5 -44.213 12.643 -1.139 1.00 0.00 H new ATOM 0 HB2 MET A 5 -45.813 14.311 -2.717 1.00 0.00 H new ATOM 0 HB3 MET A 5 -44.718 15.433 -1.934 1.00 0.00 H new ATOM 0 HG2 MET A 5 -43.892 12.992 -3.540 1.00 0.00 H new ATOM 0 HG3 MET A 5 -43.859 14.649 -4.112 1.00 0.00 H new ATOM 0 HE1 MET A 5 -40.513 12.457 -2.294 1.00 0.00 H new ATOM 0 HE2 MET A 5 -42.038 12.109 -1.445 1.00 0.00 H new ATOM 0 HE3 MET A 5 -41.946 11.939 -3.214 1.00 0.00 H new ATOM 70 N GLU A 6 -43.404 13.636 0.977 1.00 0.00 N ATOM 71 CA GLU A 6 -42.780 14.262 2.137 1.00 0.00 C ATOM 72 C GLU A 6 -41.784 13.311 2.796 1.00 0.00 C ATOM 73 O GLU A 6 -40.712 13.727 3.234 1.00 0.00 O ATOM 74 CB GLU A 6 -43.845 14.685 3.149 1.00 0.00 C ATOM 75 CG GLU A 6 -43.320 15.618 4.229 1.00 0.00 C ATOM 76 CD GLU A 6 -44.263 15.727 5.412 1.00 0.00 C ATOM 77 OE1 GLU A 6 -44.518 14.694 6.065 1.00 0.00 O ATOM 78 OE2 GLU A 6 -44.745 16.847 5.687 1.00 0.00 O ATOM 0 H GLU A 6 -43.122 12.669 0.818 1.00 0.00 H new ATOM 0 HA GLU A 6 -42.242 15.147 1.797 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -44.662 15.177 2.621 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -44.261 13.794 3.620 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -42.350 15.260 4.574 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -43.161 16.609 3.803 1.00 0.00 H new ATOM 85 N GLN A 7 -42.150 12.036 2.863 1.00 0.00 N ATOM 86 CA GLN A 7 -41.292 11.024 3.469 1.00 0.00 C ATOM 87 C GLN A 7 -40.307 10.462 2.443 1.00 0.00 C ATOM 88 O GLN A 7 -40.659 10.259 1.282 1.00 0.00 O ATOM 89 CB GLN A 7 -42.144 9.894 4.054 1.00 0.00 C ATOM 90 CG GLN A 7 -41.330 8.785 4.701 1.00 0.00 C ATOM 91 CD GLN A 7 -42.171 7.578 5.064 1.00 0.00 C ATOM 92 OE1 GLN A 7 -41.843 6.447 4.703 1.00 0.00 O ATOM 93 NE2 GLN A 7 -43.264 7.811 5.782 1.00 0.00 N ATOM 0 H GLN A 7 -43.036 11.678 2.505 1.00 0.00 H new ATOM 0 HA GLN A 7 -40.722 11.493 4.271 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -42.826 10.312 4.795 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -42.758 9.466 3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -40.536 8.478 4.020 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -40.848 9.170 5.599 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -43.498 8.764 6.060 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -43.869 7.037 6.056 1.00 0.00 H new ATOM 102 N PRO A 8 -39.054 10.201 2.860 1.00 0.00 N ATOM 103 CA PRO A 8 -38.017 9.659 1.971 1.00 0.00 C ATOM 104 C PRO A 8 -38.303 8.221 1.561 1.00 0.00 C ATOM 105 O PRO A 8 -38.248 7.309 2.385 1.00 0.00 O ATOM 106 CB PRO A 8 -36.752 9.719 2.830 1.00 0.00 C ATOM 107 CG PRO A 8 -37.259 9.639 4.226 1.00 0.00 C ATOM 108 CD PRO A 8 -38.545 10.410 4.228 1.00 0.00 C ATOM 0 HA PRO A 8 -37.947 10.217 1.037 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -36.076 8.894 2.603 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -36.197 10.642 2.659 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -37.421 8.604 4.526 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -36.544 10.066 4.929 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -39.240 10.035 4.980 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -38.383 11.466 4.442 1.00 0.00 H new ATOM 116 N HIS A 9 -38.611 8.022 0.285 1.00 0.00 N ATOM 117 CA HIS A 9 -38.910 6.690 -0.228 1.00 0.00 C ATOM 118 C HIS A 9 -37.869 6.250 -1.253 1.00 0.00 C ATOM 119 O HIS A 9 -37.333 5.146 -1.172 1.00 0.00 O ATOM 120 CB HIS A 9 -40.302 6.666 -0.858 1.00 0.00 C ATOM 121 CG HIS A 9 -41.402 7.013 0.098 1.00 0.00 C ATOM 122 ND1 HIS A 9 -42.728 7.058 -0.275 1.00 0.00 N ATOM 123 CD2 HIS A 9 -41.373 7.330 1.417 1.00 0.00 C ATOM 124 CE1 HIS A 9 -43.467 7.387 0.769 1.00 0.00 C ATOM 125 NE2 HIS A 9 -42.670 7.555 1.809 1.00 0.00 N ATOM 0 H HIS A 9 -38.660 8.764 -0.413 1.00 0.00 H new ATOM 0 HA HIS A 9 -38.883 5.993 0.610 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -40.325 7.365 -1.694 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -40.489 5.673 -1.268 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -43.083 6.867 -1.212 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -40.494 7.394 2.042 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -44.541 7.500 0.772 1.00 0.00 H new ATOM 134 N MET A 10 -37.591 7.120 -2.219 1.00 0.00 N ATOM 135 CA MET A 10 -36.618 6.815 -3.262 1.00 0.00 C ATOM 136 C MET A 10 -35.701 8.007 -3.521 1.00 0.00 C ATOM 137 O MET A 10 -35.756 8.628 -4.582 1.00 0.00 O ATOM 138 CB MET A 10 -37.335 6.416 -4.553 1.00 0.00 C ATOM 139 CG MET A 10 -38.443 5.398 -4.343 1.00 0.00 C ATOM 140 SD MET A 10 -38.732 4.375 -5.800 1.00 0.00 S ATOM 141 CE MET A 10 -40.446 3.916 -5.557 1.00 0.00 C ATOM 0 H MET A 10 -38.025 8.040 -2.301 1.00 0.00 H new ATOM 0 HA MET A 10 -36.006 5.980 -2.920 1.00 0.00 H new ATOM 0 HB2 MET A 10 -37.756 7.309 -5.016 1.00 0.00 H new ATOM 0 HB3 MET A 10 -36.606 6.008 -5.253 1.00 0.00 H new ATOM 0 HG2 MET A 10 -38.187 4.757 -3.499 1.00 0.00 H new ATOM 0 HG3 MET A 10 -39.364 5.918 -4.081 1.00 0.00 H new ATOM 0 HE1 MET A 10 -40.772 3.280 -6.380 1.00 0.00 H new ATOM 0 HE2 MET A 10 -40.548 3.374 -4.617 1.00 0.00 H new ATOM 0 HE3 MET A 10 -41.062 4.814 -5.526 1.00 0.00 H new ATOM 151 N ASP A 11 -34.854 8.318 -2.545 1.00 0.00 N ATOM 152 CA ASP A 11 -33.922 9.433 -2.669 1.00 0.00 C ATOM 153 C ASP A 11 -32.542 9.044 -2.146 1.00 0.00 C ATOM 154 O ASP A 11 -31.646 8.710 -2.920 1.00 0.00 O ATOM 155 CB ASP A 11 -34.448 10.655 -1.913 1.00 0.00 C ATOM 156 CG ASP A 11 -35.241 11.589 -2.806 1.00 0.00 C ATOM 157 OD1 ASP A 11 -36.443 11.327 -3.022 1.00 0.00 O ATOM 158 OD2 ASP A 11 -34.660 12.583 -3.289 1.00 0.00 O ATOM 0 H ASP A 11 -34.794 7.814 -1.660 1.00 0.00 H new ATOM 0 HA ASP A 11 -33.832 9.686 -3.725 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -35.078 10.325 -1.087 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -33.609 11.198 -1.477 1.00 0.00 H new ATOM 163 N SER A 12 -32.377 9.087 -0.826 1.00 0.00 N ATOM 164 CA SER A 12 -31.106 8.736 -0.200 1.00 0.00 C ATOM 165 C SER A 12 -29.957 9.535 -0.807 1.00 0.00 C ATOM 166 O SER A 12 -29.252 9.054 -1.694 1.00 0.00 O ATOM 167 CB SER A 12 -30.836 7.238 -0.353 1.00 0.00 C ATOM 168 OG SER A 12 -29.703 6.844 0.398 1.00 0.00 O ATOM 0 H SER A 12 -33.108 9.362 -0.170 1.00 0.00 H new ATOM 0 HA SER A 12 -31.173 8.982 0.860 1.00 0.00 H new ATOM 0 HB2 SER A 12 -31.708 6.673 -0.024 1.00 0.00 H new ATOM 0 HB3 SER A 12 -30.680 6.999 -1.405 1.00 0.00 H new ATOM 0 HG SER A 12 -29.553 5.882 0.284 1.00 0.00 H new ATOM 174 N ARG A 13 -29.774 10.761 -0.324 1.00 0.00 N ATOM 175 CA ARG A 13 -28.710 11.628 -0.820 1.00 0.00 C ATOM 176 C ARG A 13 -27.344 10.974 -0.637 1.00 0.00 C ATOM 177 O ARG A 13 -26.744 10.488 -1.597 1.00 0.00 O ATOM 178 CB ARG A 13 -28.745 12.977 -0.098 1.00 0.00 C ATOM 179 CG ARG A 13 -29.616 14.014 -0.787 1.00 0.00 C ATOM 180 CD ARG A 13 -29.144 15.426 -0.485 1.00 0.00 C ATOM 181 NE ARG A 13 -28.892 15.626 0.940 1.00 0.00 N ATOM 182 CZ ARG A 13 -29.852 15.702 1.860 1.00 0.00 C ATOM 183 NH1 ARG A 13 -31.127 15.595 1.508 1.00 0.00 N ATOM 184 NH2 ARG A 13 -29.535 15.884 3.134 1.00 0.00 N ATOM 0 H ARG A 13 -30.348 11.176 0.410 1.00 0.00 H new ATOM 0 HA ARG A 13 -28.874 11.790 -1.885 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -29.109 12.826 0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -27.729 13.363 -0.018 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -29.600 13.846 -1.864 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -30.650 13.897 -0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -28.233 15.631 -1.047 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -29.895 16.140 -0.824 1.00 0.00 H new ATOM 0 HE ARG A 13 -27.924 15.713 1.249 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -31.376 15.454 0.529 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -31.858 15.654 2.217 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -28.556 15.966 3.409 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -30.270 15.942 3.839 1.00 0.00 H new ATOM 198 N ILE A 14 -26.856 10.967 0.599 1.00 0.00 N ATOM 199 CA ILE A 14 -25.561 10.375 0.905 1.00 0.00 C ATOM 200 C ILE A 14 -25.678 8.869 1.116 1.00 0.00 C ATOM 201 O ILE A 14 -26.648 8.386 1.701 1.00 0.00 O ATOM 202 CB ILE A 14 -24.933 11.007 2.164 1.00 0.00 C ATOM 203 CG1 ILE A 14 -25.054 12.531 2.114 1.00 0.00 C ATOM 204 CG2 ILE A 14 -23.477 10.588 2.297 1.00 0.00 C ATOM 205 CD1 ILE A 14 -24.306 13.158 0.956 1.00 0.00 C ATOM 0 H ILE A 14 -27.339 11.365 1.405 1.00 0.00 H new ATOM 0 HA ILE A 14 -24.918 10.572 0.048 1.00 0.00 H new ATOM 0 HB ILE A 14 -25.475 10.649 3.040 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -26.108 12.802 2.045 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -24.678 12.948 3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -23.048 11.042 3.190 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -23.417 9.503 2.377 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -22.922 10.919 1.419 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -24.435 14.240 0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -23.246 12.917 1.035 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -24.698 12.769 0.016 1.00 0.00 H new ATOM 217 N GLY A 15 -24.679 8.133 0.642 1.00 0.00 N ATOM 218 CA GLY A 15 -24.685 6.688 0.795 1.00 0.00 C ATOM 219 C GLY A 15 -23.621 5.985 -0.033 1.00 0.00 C ATOM 220 O GLY A 15 -23.594 4.758 -0.088 1.00 0.00 O ATOM 0 H GLY A 15 -23.866 8.509 0.155 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -24.537 6.442 1.846 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -25.666 6.305 0.513 1.00 0.00 H new ATOM 224 N TRP A 16 -22.741 6.750 -0.677 1.00 0.00 N ATOM 225 CA TRP A 16 -21.682 6.160 -1.489 1.00 0.00 C ATOM 226 C TRP A 16 -20.928 5.103 -0.695 1.00 0.00 C ATOM 227 O TRP A 16 -20.712 3.984 -1.166 1.00 0.00 O ATOM 228 CB TRP A 16 -20.713 7.226 -2.004 1.00 0.00 C ATOM 229 CG TRP A 16 -20.148 8.095 -0.925 1.00 0.00 C ATOM 230 CD1 TRP A 16 -20.827 9.012 -0.184 1.00 0.00 C ATOM 231 CD2 TRP A 16 -18.791 8.134 -0.470 1.00 0.00 C ATOM 232 NE1 TRP A 16 -19.980 9.623 0.709 1.00 0.00 N ATOM 233 CE2 TRP A 16 -18.722 9.099 0.553 1.00 0.00 C ATOM 234 CE3 TRP A 16 -17.627 7.444 -0.824 1.00 0.00 C ATOM 235 CZ2 TRP A 16 -17.536 9.394 1.223 1.00 0.00 C ATOM 236 CZ3 TRP A 16 -16.452 7.737 -0.159 1.00 0.00 C ATOM 237 CH2 TRP A 16 -16.413 8.704 0.853 1.00 0.00 C ATOM 0 H TRP A 16 -22.741 7.770 -0.652 1.00 0.00 H new ATOM 0 HA TRP A 16 -22.151 5.687 -2.352 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -19.894 6.736 -2.530 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -21.229 7.853 -2.731 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -21.880 9.229 -0.283 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -20.243 10.347 1.378 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -17.646 6.696 -1.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -17.504 10.139 2.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -15.547 7.211 -0.425 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -15.478 8.910 1.352 1.00 0.00 H new ATOM 248 N LEU A 17 -20.556 5.463 0.525 1.00 0.00 N ATOM 249 CA LEU A 17 -19.851 4.544 1.412 1.00 0.00 C ATOM 250 C LEU A 17 -20.758 3.374 1.771 1.00 0.00 C ATOM 251 O LEU A 17 -20.299 2.309 2.183 1.00 0.00 O ATOM 252 CB LEU A 17 -19.399 5.263 2.682 1.00 0.00 C ATOM 253 CG LEU A 17 -18.302 6.304 2.475 1.00 0.00 C ATOM 254 CD1 LEU A 17 -18.559 7.535 3.330 1.00 0.00 C ATOM 255 CD2 LEU A 17 -16.936 5.711 2.787 1.00 0.00 C ATOM 0 H LEU A 17 -20.730 6.385 0.925 1.00 0.00 H new ATOM 0 HA LEU A 17 -18.968 4.169 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -20.263 5.751 3.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -19.044 4.520 3.396 1.00 0.00 H new ATOM 0 HG LEU A 17 -18.314 6.608 1.428 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -17.765 8.264 3.167 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -19.518 7.975 3.055 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -18.579 7.250 4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.167 6.468 2.634 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.913 5.375 3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.748 4.864 2.127 1.00 0.00 H new ATOM 267 N HIS A 18 -22.052 3.597 1.597 1.00 0.00 N ATOM 268 CA HIS A 18 -23.067 2.605 1.874 1.00 0.00 C ATOM 269 C HIS A 18 -23.401 1.808 0.616 1.00 0.00 C ATOM 270 O HIS A 18 -24.460 1.185 0.521 1.00 0.00 O ATOM 271 CB HIS A 18 -24.310 3.309 2.397 1.00 0.00 C ATOM 272 CG HIS A 18 -24.047 4.201 3.571 1.00 0.00 C ATOM 273 ND1 HIS A 18 -23.172 5.266 3.529 1.00 0.00 N ATOM 274 CD2 HIS A 18 -24.552 4.183 4.829 1.00 0.00 C ATOM 275 CE1 HIS A 18 -23.146 5.862 4.706 1.00 0.00 C ATOM 276 NE2 HIS A 18 -23.975 5.227 5.513 1.00 0.00 N ATOM 0 H HIS A 18 -22.426 4.483 1.256 1.00 0.00 H new ATOM 0 HA HIS A 18 -22.695 1.906 2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -24.747 3.901 1.593 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -25.050 2.560 2.680 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -25.273 3.480 5.221 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -22.548 6.723 4.965 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -24.158 5.471 6.486 1.00 0.00 H new ATOM 285 N ASN A 19 -22.489 1.840 -0.348 1.00 0.00 N ATOM 286 CA ASN A 19 -22.663 1.134 -1.607 1.00 0.00 C ATOM 287 C ASN A 19 -21.440 0.273 -1.898 1.00 0.00 C ATOM 288 O ASN A 19 -21.555 -0.927 -2.152 1.00 0.00 O ATOM 289 CB ASN A 19 -22.877 2.139 -2.742 1.00 0.00 C ATOM 290 CG ASN A 19 -24.071 1.796 -3.609 1.00 0.00 C ATOM 291 OD1 ASN A 19 -24.634 0.706 -3.510 1.00 0.00 O ATOM 292 ND2 ASN A 19 -24.461 2.731 -4.467 1.00 0.00 N ATOM 0 H ASN A 19 -21.611 2.355 -0.278 1.00 0.00 H new ATOM 0 HA ASN A 19 -23.538 0.489 -1.533 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -23.014 3.134 -2.319 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -21.981 2.176 -3.362 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -25.258 2.560 -5.080 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -23.963 3.620 -4.514 1.00 0.00 H new ATOM 299 N LEU A 20 -20.268 0.898 -1.851 1.00 0.00 N ATOM 300 CA LEU A 20 -19.017 0.195 -2.103 1.00 0.00 C ATOM 301 C LEU A 20 -18.802 -0.912 -1.074 1.00 0.00 C ATOM 302 O LEU A 20 -18.093 -1.884 -1.334 1.00 0.00 O ATOM 303 CB LEU A 20 -17.842 1.171 -2.073 1.00 0.00 C ATOM 304 CG LEU A 20 -17.759 2.047 -0.821 1.00 0.00 C ATOM 305 CD1 LEU A 20 -16.818 1.429 0.200 1.00 0.00 C ATOM 306 CD2 LEU A 20 -17.309 3.454 -1.183 1.00 0.00 C ATOM 0 H LEU A 20 -20.159 1.890 -1.641 1.00 0.00 H new ATOM 0 HA LEU A 20 -19.076 -0.258 -3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -16.916 0.603 -2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.905 1.819 -2.947 1.00 0.00 H new ATOM 0 HG LEU A 20 -18.753 2.109 -0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -16.771 2.065 1.084 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -17.185 0.442 0.482 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -15.822 1.336 -0.233 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -17.256 4.063 -0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.325 3.412 -1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -18.023 3.897 -1.878 1.00 0.00 H new ATOM 318 N GLY A 21 -19.422 -0.762 0.097 1.00 0.00 N ATOM 319 CA GLY A 21 -19.285 -1.761 1.144 1.00 0.00 C ATOM 320 C GLY A 21 -19.595 -3.160 0.649 1.00 0.00 C ATOM 321 O GLY A 21 -18.770 -4.065 0.766 1.00 0.00 O ATOM 0 H GLY A 21 -20.015 0.032 0.338 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.269 -1.734 1.538 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -19.953 -1.514 1.969 1.00 0.00 H new ATOM 325 N ASP A 22 -20.787 -3.333 0.087 1.00 0.00 N ATOM 326 CA ASP A 22 -21.203 -4.627 -0.439 1.00 0.00 C ATOM 327 C ASP A 22 -20.593 -4.864 -1.817 1.00 0.00 C ATOM 328 O ASP A 22 -20.357 -6.003 -2.217 1.00 0.00 O ATOM 329 CB ASP A 22 -22.729 -4.703 -0.522 1.00 0.00 C ATOM 330 CG ASP A 22 -23.215 -6.060 -0.993 1.00 0.00 C ATOM 331 OD1 ASP A 22 -23.068 -7.040 -0.232 1.00 0.00 O ATOM 332 OD2 ASP A 22 -23.742 -6.144 -2.121 1.00 0.00 O ATOM 0 H ASP A 22 -21.481 -2.593 -0.016 1.00 0.00 H new ATOM 0 HA ASP A 22 -20.848 -5.403 0.239 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -23.155 -4.488 0.458 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -23.092 -3.933 -1.203 1.00 0.00 H new ATOM 337 N GLN A 23 -20.338 -3.775 -2.536 1.00 0.00 N ATOM 338 CA GLN A 23 -19.750 -3.853 -3.869 1.00 0.00 C ATOM 339 C GLN A 23 -18.417 -4.594 -3.835 1.00 0.00 C ATOM 340 O GLN A 23 -18.098 -5.362 -4.742 1.00 0.00 O ATOM 341 CB GLN A 23 -19.549 -2.447 -4.437 1.00 0.00 C ATOM 342 CG GLN A 23 -19.255 -2.425 -5.926 1.00 0.00 C ATOM 343 CD GLN A 23 -20.371 -3.034 -6.750 1.00 0.00 C ATOM 344 OE1 GLN A 23 -20.575 -4.249 -6.738 1.00 0.00 O ATOM 345 NE2 GLN A 23 -21.102 -2.194 -7.472 1.00 0.00 N ATOM 0 H GLN A 23 -20.530 -2.826 -2.217 1.00 0.00 H new ATOM 0 HA GLN A 23 -20.435 -4.407 -4.511 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -20.444 -1.856 -4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -18.728 -1.965 -3.907 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -19.093 -1.395 -6.245 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -18.329 -2.968 -6.118 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -20.899 -1.195 -7.453 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -21.867 -2.548 -8.046 1.00 0.00 H new ATOM 354 N ILE A 24 -17.641 -4.355 -2.782 1.00 0.00 N ATOM 355 CA ILE A 24 -16.341 -4.997 -2.628 1.00 0.00 C ATOM 356 C ILE A 24 -16.342 -5.964 -1.449 1.00 0.00 C ATOM 357 O ILE A 24 -15.792 -7.061 -1.533 1.00 0.00 O ATOM 358 CB ILE A 24 -15.219 -3.958 -2.427 1.00 0.00 C ATOM 359 CG1 ILE A 24 -15.287 -2.883 -3.512 1.00 0.00 C ATOM 360 CG2 ILE A 24 -13.859 -4.640 -2.435 1.00 0.00 C ATOM 361 CD1 ILE A 24 -14.862 -1.511 -3.033 1.00 0.00 C ATOM 0 H ILE A 24 -17.891 -3.721 -2.023 1.00 0.00 H new ATOM 0 HA ILE A 24 -16.151 -5.550 -3.548 1.00 0.00 H new ATOM 0 HB ILE A 24 -15.359 -3.478 -1.458 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -14.652 -3.180 -4.347 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -16.307 -2.826 -3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -13.077 -3.894 -2.292 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -13.814 -5.372 -1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -13.710 -5.143 -3.390 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -14.936 -0.800 -3.855 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -15.512 -1.192 -2.218 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -13.832 -1.552 -2.680 1.00 0.00 H new ATOM 373 N GLY A 25 -16.966 -5.550 -0.349 1.00 0.00 N ATOM 374 CA GLY A 25 -17.027 -6.393 0.831 1.00 0.00 C ATOM 375 C GLY A 25 -16.366 -5.764 2.044 1.00 0.00 C ATOM 376 O GLY A 25 -16.139 -6.436 3.050 1.00 0.00 O ATOM 0 H GLY A 25 -17.430 -4.646 -0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -18.070 -6.608 1.063 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -16.545 -7.346 0.615 1.00 0.00 H new ATOM 380 N LYS A 26 -16.057 -4.475 1.952 1.00 0.00 N ATOM 381 CA LYS A 26 -15.419 -3.765 3.052 1.00 0.00 C ATOM 382 C LYS A 26 -16.466 -3.114 3.956 1.00 0.00 C ATOM 383 O LYS A 26 -17.399 -2.473 3.472 1.00 0.00 O ATOM 384 CB LYS A 26 -14.453 -2.700 2.523 1.00 0.00 C ATOM 385 CG LYS A 26 -14.827 -2.133 1.162 1.00 0.00 C ATOM 386 CD LYS A 26 -14.170 -0.784 0.918 1.00 0.00 C ATOM 387 CE LYS A 26 -12.967 -0.906 -0.003 1.00 0.00 C ATOM 388 NZ LYS A 26 -11.709 -1.147 0.756 1.00 0.00 N ATOM 0 H LYS A 26 -16.238 -3.902 1.128 1.00 0.00 H new ATOM 0 HA LYS A 26 -14.854 -4.492 3.636 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -14.403 -1.883 3.242 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -13.454 -3.132 2.461 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -14.526 -2.831 0.381 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -15.910 -2.028 1.096 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -14.896 -0.099 0.480 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -13.858 -0.353 1.869 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.129 -1.723 -0.706 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.867 0.006 -0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.912 -1.224 0.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.540 -0.355 1.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -11.795 -2.030 1.298 1.00 0.00 H new ATOM 402 N PRO A 27 -16.327 -3.268 5.286 1.00 0.00 N ATOM 403 CA PRO A 27 -17.271 -2.691 6.247 1.00 0.00 C ATOM 404 C PRO A 27 -17.106 -1.180 6.390 1.00 0.00 C ATOM 405 O PRO A 27 -18.081 -0.431 6.321 1.00 0.00 O ATOM 406 CB PRO A 27 -16.919 -3.396 7.556 1.00 0.00 C ATOM 407 CG PRO A 27 -15.480 -3.761 7.420 1.00 0.00 C ATOM 408 CD PRO A 27 -15.246 -4.018 5.954 1.00 0.00 C ATOM 0 HA PRO A 27 -18.306 -2.833 5.937 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -17.082 -2.742 8.413 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -17.538 -4.280 7.708 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -14.839 -2.957 7.781 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -15.246 -4.646 8.012 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -14.263 -3.668 5.639 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -15.295 -5.082 5.722 1.00 0.00 H new ATOM 416 N TYR A 28 -15.868 -0.739 6.592 1.00 0.00 N ATOM 417 CA TYR A 28 -15.580 0.681 6.745 1.00 0.00 C ATOM 418 C TYR A 28 -14.072 0.937 6.710 1.00 0.00 C ATOM 419 O TYR A 28 -13.440 0.799 5.662 1.00 0.00 O ATOM 420 CB TYR A 28 -16.213 1.215 8.042 1.00 0.00 C ATOM 421 CG TYR A 28 -16.152 0.247 9.208 1.00 0.00 C ATOM 422 CD1 TYR A 28 -15.137 -0.699 9.309 1.00 0.00 C ATOM 423 CD2 TYR A 28 -17.116 0.281 10.209 1.00 0.00 C ATOM 424 CE1 TYR A 28 -15.085 -1.580 10.373 1.00 0.00 C ATOM 425 CE2 TYR A 28 -17.069 -0.596 11.275 1.00 0.00 C ATOM 426 CZ TYR A 28 -16.053 -1.524 11.352 1.00 0.00 C ATOM 427 OH TYR A 28 -16.004 -2.400 12.412 1.00 0.00 O ATOM 0 H TYR A 28 -15.050 -1.345 6.653 1.00 0.00 H new ATOM 0 HA TYR A 28 -16.021 1.220 5.907 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -15.709 2.139 8.325 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -17.256 1.467 7.847 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -14.377 -0.746 8.543 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -17.915 1.005 10.152 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -14.290 -2.308 10.437 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -17.825 -0.555 12.045 1.00 0.00 H new ATOM 0 HH TYR A 28 -16.758 -2.228 13.014 1.00 0.00 H new ATOM 437 N ASN A 29 -13.497 1.309 7.847 1.00 0.00 N ATOM 438 CA ASN A 29 -12.071 1.581 7.934 1.00 0.00 C ATOM 439 C ASN A 29 -11.350 0.467 8.688 1.00 0.00 C ATOM 440 O ASN A 29 -10.893 0.660 9.815 1.00 0.00 O ATOM 441 CB ASN A 29 -11.819 2.928 8.622 1.00 0.00 C ATOM 442 CG ASN A 29 -12.993 3.404 9.458 1.00 0.00 C ATOM 443 OD1 ASN A 29 -14.085 3.642 8.940 1.00 0.00 O ATOM 444 ND2 ASN A 29 -12.775 3.545 10.761 1.00 0.00 N ATOM 0 H ASN A 29 -14.001 1.429 8.725 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.676 1.625 6.919 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.939 2.844 9.259 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -11.593 3.678 7.864 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -13.527 3.861 11.373 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.855 3.337 11.150 1.00 0.00 H new ATOM 451 N SER A 30 -11.250 -0.701 8.059 1.00 0.00 N ATOM 452 CA SER A 30 -10.586 -1.845 8.670 1.00 0.00 C ATOM 453 C SER A 30 -9.234 -2.103 8.013 1.00 0.00 C ATOM 454 O SER A 30 -8.942 -3.219 7.582 1.00 0.00 O ATOM 455 CB SER A 30 -11.468 -3.091 8.564 1.00 0.00 C ATOM 456 OG SER A 30 -11.598 -3.510 7.216 1.00 0.00 O ATOM 0 H SER A 30 -11.621 -0.879 7.126 1.00 0.00 H new ATOM 0 HA SER A 30 -10.419 -1.618 9.723 1.00 0.00 H new ATOM 0 HB2 SER A 30 -11.038 -3.897 9.159 1.00 0.00 H new ATOM 0 HB3 SER A 30 -12.453 -2.879 8.979 1.00 0.00 H new ATOM 0 HG SER A 30 -10.710 -3.681 6.839 1.00 0.00 H new ATOM 462 N SER A 31 -8.410 -1.061 7.937 1.00 0.00 N ATOM 463 CA SER A 31 -7.088 -1.172 7.331 1.00 0.00 C ATOM 464 C SER A 31 -6.349 0.162 7.385 1.00 0.00 C ATOM 465 O SER A 31 -5.139 0.205 7.608 1.00 0.00 O ATOM 466 CB SER A 31 -7.206 -1.643 5.879 1.00 0.00 C ATOM 467 OG SER A 31 -5.944 -1.629 5.233 1.00 0.00 O ATOM 0 H SER A 31 -8.636 -0.130 8.288 1.00 0.00 H new ATOM 0 HA SER A 31 -6.518 -1.906 7.900 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.620 -2.651 5.853 1.00 0.00 H new ATOM 0 HB3 SER A 31 -7.901 -0.999 5.340 1.00 0.00 H new ATOM 0 HG SER A 31 -6.047 -1.935 4.308 1.00 0.00 H new ATOM 473 N GLY A 32 -7.087 1.249 7.179 1.00 0.00 N ATOM 474 CA GLY A 32 -6.487 2.570 7.206 1.00 0.00 C ATOM 475 C GLY A 32 -7.051 3.441 8.311 1.00 0.00 C ATOM 476 O GLY A 32 -7.392 4.601 8.083 1.00 0.00 O ATOM 0 H GLY A 32 -8.090 1.238 6.994 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -5.409 2.473 7.338 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -6.648 3.058 6.245 1.00 0.00 H new ATOM 480 N LEU A 33 -7.143 2.882 9.515 1.00 0.00 N ATOM 481 CA LEU A 33 -7.664 3.613 10.658 1.00 0.00 C ATOM 482 C LEU A 33 -6.595 4.539 11.230 1.00 0.00 C ATOM 483 O LEU A 33 -5.399 4.296 11.070 1.00 0.00 O ATOM 484 CB LEU A 33 -8.154 2.624 11.725 1.00 0.00 C ATOM 485 CG LEU A 33 -8.262 3.182 13.145 1.00 0.00 C ATOM 486 CD1 LEU A 33 -9.414 4.170 13.249 1.00 0.00 C ATOM 487 CD2 LEU A 33 -8.434 2.052 14.149 1.00 0.00 C ATOM 0 H LEU A 33 -6.862 1.923 9.721 1.00 0.00 H new ATOM 0 HA LEU A 33 -8.505 4.227 10.336 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -9.133 2.250 11.426 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.478 1.769 11.740 1.00 0.00 H new ATOM 0 HG LEU A 33 -7.338 3.711 13.376 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -9.473 4.555 14.267 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.248 4.996 12.558 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -10.348 3.668 12.996 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -8.509 2.467 15.154 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -9.342 1.495 13.918 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.574 1.384 14.096 1.00 0.00 H new ATOM 499 N GLY A 34 -7.032 5.602 11.895 1.00 0.00 N ATOM 500 CA GLY A 34 -6.098 6.547 12.479 1.00 0.00 C ATOM 501 C GLY A 34 -6.663 7.247 13.699 1.00 0.00 C ATOM 502 O GLY A 34 -7.617 6.770 14.312 1.00 0.00 O ATOM 0 H GLY A 34 -8.016 5.827 12.040 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.183 6.024 12.756 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.825 7.292 11.731 1.00 0.00 H new ATOM 506 N GLY A 35 -6.071 8.385 14.052 1.00 0.00 N ATOM 507 CA GLY A 35 -6.531 9.134 15.204 1.00 0.00 C ATOM 508 C GLY A 35 -5.695 10.374 15.461 1.00 0.00 C ATOM 509 O GLY A 35 -4.874 10.754 14.625 1.00 0.00 O ATOM 0 H GLY A 35 -5.280 8.800 13.559 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.570 9.425 15.053 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.504 8.493 16.085 1.00 0.00 H new ATOM 513 N PRO A 36 -5.885 11.036 16.615 1.00 0.00 N ATOM 514 CA PRO A 36 -5.135 12.248 16.965 1.00 0.00 C ATOM 515 C PRO A 36 -3.628 12.011 16.999 1.00 0.00 C ATOM 516 O PRO A 36 -2.854 12.801 16.457 1.00 0.00 O ATOM 517 CB PRO A 36 -5.649 12.603 18.365 1.00 0.00 C ATOM 518 CG PRO A 36 -6.965 11.915 18.479 1.00 0.00 C ATOM 519 CD PRO A 36 -6.844 10.659 17.666 1.00 0.00 C ATOM 0 HA PRO A 36 -5.284 13.039 16.230 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.958 12.264 19.137 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -5.756 13.681 18.485 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -7.197 11.686 19.519 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.770 12.547 18.104 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.479 9.824 18.265 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.803 10.355 17.247 1.00 0.00 H new ATOM 527 N SER A 37 -3.216 10.922 17.641 1.00 0.00 N ATOM 528 CA SER A 37 -1.799 10.585 17.746 1.00 0.00 C ATOM 529 C SER A 37 -1.146 10.524 16.367 1.00 0.00 C ATOM 530 O SER A 37 -0.107 11.138 16.135 1.00 0.00 O ATOM 531 CB SER A 37 -1.623 9.247 18.465 1.00 0.00 C ATOM 532 OG SER A 37 -1.482 9.433 19.863 1.00 0.00 O ATOM 0 H SER A 37 -3.842 10.258 18.096 1.00 0.00 H new ATOM 0 HA SER A 37 -1.309 11.369 18.324 1.00 0.00 H new ATOM 0 HB2 SER A 37 -2.483 8.608 18.265 1.00 0.00 H new ATOM 0 HB3 SER A 37 -0.745 8.733 18.073 1.00 0.00 H new ATOM 0 HG SER A 37 -1.373 8.562 20.299 1.00 0.00 H new ATOM 538 N ILE A 38 -1.769 9.782 15.457 1.00 0.00 N ATOM 539 CA ILE A 38 -1.252 9.642 14.101 1.00 0.00 C ATOM 540 C ILE A 38 -1.214 10.992 13.390 1.00 0.00 C ATOM 541 O ILE A 38 -0.166 11.422 12.903 1.00 0.00 O ATOM 542 CB ILE A 38 -2.101 8.657 13.279 1.00 0.00 C ATOM 543 CG1 ILE A 38 -2.186 7.305 13.990 1.00 0.00 C ATOM 544 CG2 ILE A 38 -1.531 8.488 11.876 1.00 0.00 C ATOM 545 CD1 ILE A 38 -3.427 7.142 14.839 1.00 0.00 C ATOM 0 H ILE A 38 -2.632 9.269 15.634 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.238 9.251 14.182 1.00 0.00 H new ATOM 0 HB ILE A 38 -3.107 9.067 13.188 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -2.159 6.510 13.245 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.306 7.180 14.621 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -2.148 7.787 11.314 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.523 9.452 11.368 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.513 8.104 11.941 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.418 6.160 15.312 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -3.446 7.915 15.608 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -4.313 7.234 14.210 1.00 0.00 H new ATOM 557 N LYS A 39 -2.361 11.660 13.336 1.00 0.00 N ATOM 558 CA LYS A 39 -2.455 12.962 12.685 1.00 0.00 C ATOM 559 C LYS A 39 -1.336 13.887 13.152 1.00 0.00 C ATOM 560 O LYS A 39 -0.882 14.756 12.406 1.00 0.00 O ATOM 561 CB LYS A 39 -3.815 13.602 12.968 1.00 0.00 C ATOM 562 CG LYS A 39 -4.325 14.475 11.834 1.00 0.00 C ATOM 563 CD LYS A 39 -5.111 15.667 12.360 1.00 0.00 C ATOM 564 CE LYS A 39 -6.250 16.039 11.424 1.00 0.00 C ATOM 565 NZ LYS A 39 -7.216 14.919 11.253 1.00 0.00 N ATOM 0 H LYS A 39 -3.237 11.322 13.734 1.00 0.00 H new ATOM 0 HA LYS A 39 -2.351 12.810 11.611 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -4.543 12.815 13.165 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -3.742 14.204 13.874 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.483 14.827 11.237 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -4.958 13.883 11.174 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.511 15.434 13.347 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.443 16.520 12.480 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.772 16.912 11.816 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.844 16.320 10.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.171 15.304 11.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.941 14.346 10.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.212 14.324 12.106 1.00 0.00 H new ATOM 579 N ASP A 40 -0.887 13.687 14.387 1.00 0.00 N ATOM 580 CA ASP A 40 0.186 14.497 14.949 1.00 0.00 C ATOM 581 C ASP A 40 1.546 13.924 14.569 1.00 0.00 C ATOM 582 O ASP A 40 2.539 14.648 14.498 1.00 0.00 O ATOM 583 CB ASP A 40 0.056 14.579 16.471 1.00 0.00 C ATOM 584 CG ASP A 40 -0.698 15.816 16.920 1.00 0.00 C ATOM 585 OD1 ASP A 40 -0.344 16.924 16.464 1.00 0.00 O ATOM 586 OD2 ASP A 40 -1.642 15.677 17.726 1.00 0.00 O ATOM 0 H ASP A 40 -1.250 12.971 15.017 1.00 0.00 H new ATOM 0 HA ASP A 40 0.105 15.503 14.537 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.458 13.690 16.838 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.050 14.580 16.919 1.00 0.00 H new ATOM 591 N LYS A 41 1.580 12.623 14.306 1.00 0.00 N ATOM 592 CA LYS A 41 2.810 11.956 13.910 1.00 0.00 C ATOM 593 C LYS A 41 3.192 12.365 12.493 1.00 0.00 C ATOM 594 O LYS A 41 4.346 12.237 12.086 1.00 0.00 O ATOM 595 CB LYS A 41 2.645 10.437 13.995 1.00 0.00 C ATOM 596 CG LYS A 41 3.944 9.699 14.277 1.00 0.00 C ATOM 597 CD LYS A 41 4.097 9.387 15.757 1.00 0.00 C ATOM 598 CE LYS A 41 3.090 8.343 16.212 1.00 0.00 C ATOM 599 NZ LYS A 41 1.882 8.966 16.824 1.00 0.00 N ATOM 0 H LYS A 41 0.767 12.010 14.361 1.00 0.00 H new ATOM 0 HA LYS A 41 3.606 12.257 14.592 1.00 0.00 H new ATOM 0 HB2 LYS A 41 1.925 10.201 14.779 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.226 10.072 13.057 1.00 0.00 H new ATOM 0 HG2 LYS A 41 3.969 8.772 13.704 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.787 10.303 13.942 1.00 0.00 H new ATOM 0 HD2 LYS A 41 5.108 9.029 15.952 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.965 10.300 16.338 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.791 7.731 15.361 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.560 7.676 16.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.792 8.652 17.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.974 10.002 16.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.036 8.679 16.292 1.00 0.00 H new ATOM 613 N TYR A 42 2.209 12.871 11.749 1.00 0.00 N ATOM 614 CA TYR A 42 2.439 13.311 10.376 1.00 0.00 C ATOM 615 C TYR A 42 1.752 14.648 10.113 1.00 0.00 C ATOM 616 O TYR A 42 2.448 15.684 10.132 1.00 0.00 O ATOM 617 CB TYR A 42 1.937 12.263 9.379 1.00 0.00 C ATOM 618 CG TYR A 42 2.225 10.842 9.798 1.00 0.00 C ATOM 619 CD1 TYR A 42 1.364 10.166 10.649 1.00 0.00 C ATOM 620 CD2 TYR A 42 3.360 10.178 9.347 1.00 0.00 C ATOM 621 CE1 TYR A 42 1.621 8.869 11.042 1.00 0.00 C ATOM 622 CE2 TYR A 42 3.624 8.878 9.734 1.00 0.00 C ATOM 623 CZ TYR A 42 2.752 8.228 10.581 1.00 0.00 C ATOM 624 OH TYR A 42 3.012 6.933 10.972 1.00 0.00 O ATOM 625 OXT TYR A 42 0.522 14.645 9.888 1.00 1.00 O ATOM 0 H TYR A 42 1.249 12.986 12.074 1.00 0.00 H new ATOM 0 HA TYR A 42 3.513 13.437 10.242 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.862 12.383 9.249 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.398 12.447 8.409 1.00 0.00 H new ATOM 0 HD1 TYR A 42 0.476 10.664 11.011 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.045 10.686 8.684 1.00 0.00 H new ATOM 0 HE1 TYR A 42 0.940 8.358 11.707 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.509 8.374 9.375 1.00 0.00 H new ATOM 0 HH TYR A 42 3.846 6.628 10.558 1.00 0.00 H new TER 635 TYR A 42