USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 357 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 1 MET N :NH3+ 145:sc= -0.387 (180deg=-1.78!) USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -1.19 K(o=-1.2,f=-11!) USER MOD Single : A 6 LYS NZ :NH3+ 157:sc=-0.000331 (180deg=-0.673) USER MOD Single : A 11 ASN : amide:sc= -4.9 K(o=-4.9,f=-17!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= -0.892 (180deg=-1.52) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0.327 (180deg=0.313) USER MOD Single : A 30 GLN : amide:sc= -4.82! C(o=-4.8!,f=-4!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.093) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.447 X(o=-0.45,f=-0.04) USER MOD Single : A 39 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0691) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 3.895 -3.953 -13.648 1.00 0.00 N ATOM 2 CA MET A 1 3.252 -4.806 -14.693 1.00 0.00 C ATOM 3 C MET A 1 3.136 -6.241 -14.178 1.00 0.00 C ATOM 4 O MET A 1 3.346 -7.200 -14.924 1.00 0.00 O ATOM 5 CB MET A 1 4.094 -4.768 -15.978 1.00 0.00 C ATOM 6 CG MET A 1 5.537 -5.182 -15.671 1.00 0.00 C ATOM 7 SD MET A 1 5.815 -6.876 -16.247 1.00 0.00 S ATOM 8 CE MET A 1 7.623 -6.812 -16.279 1.00 0.00 C ATOM 0 H1 MET A 1 4.493 -3.235 -14.105 1.00 0.00 H new ATOM 0 H2 MET A 1 3.159 -3.482 -13.083 1.00 0.00 H new ATOM 0 H3 MET A 1 4.481 -4.547 -13.027 1.00 0.00 H new ATOM 0 HA MET A 1 2.254 -4.427 -14.914 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.665 -5.438 -16.723 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.077 -3.765 -16.404 1.00 0.00 H new ATOM 0 HG2 MET A 1 6.234 -4.501 -16.160 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.726 -5.115 -14.600 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.015 -7.773 -16.613 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.947 -6.030 -16.965 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.997 -6.595 -15.278 1.00 0.00 H new ATOM 20 N ILE A 2 2.796 -6.378 -12.898 1.00 0.00 N ATOM 21 CA ILE A 2 2.651 -7.698 -12.285 1.00 0.00 C ATOM 22 C ILE A 2 1.173 -8.069 -12.175 1.00 0.00 C ATOM 23 O ILE A 2 0.753 -9.128 -12.647 1.00 0.00 O ATOM 24 CB ILE A 2 3.296 -7.713 -10.888 1.00 0.00 C ATOM 25 CG1 ILE A 2 4.487 -6.740 -10.854 1.00 0.00 C ATOM 26 CG2 ILE A 2 3.781 -9.130 -10.558 1.00 0.00 C ATOM 27 CD1 ILE A 2 5.207 -6.846 -9.507 1.00 0.00 C ATOM 0 H ILE A 2 2.616 -5.596 -12.268 1.00 0.00 H new ATOM 0 HA ILE A 2 3.156 -8.429 -12.916 1.00 0.00 H new ATOM 0 HB ILE A 2 2.557 -7.403 -10.150 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.178 -6.969 -11.665 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.139 -5.719 -11.011 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.237 -9.137 -9.568 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.935 -9.817 -10.572 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.516 -9.445 -11.299 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.049 -6.155 -9.489 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.515 -6.595 -8.704 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.570 -7.864 -9.368 1.00 0.00 H new ATOM 39 N SER A 3 0.391 -7.184 -11.556 1.00 0.00 N ATOM 40 CA SER A 3 -1.046 -7.406 -11.385 1.00 0.00 C ATOM 41 C SER A 3 -1.344 -8.860 -11.013 1.00 0.00 C ATOM 42 O SER A 3 -1.733 -9.664 -11.862 1.00 0.00 O ATOM 43 CB SER A 3 -1.784 -7.044 -12.678 1.00 0.00 C ATOM 44 OG SER A 3 -1.704 -5.639 -12.892 1.00 0.00 O ATOM 0 H SER A 3 0.729 -6.305 -11.164 1.00 0.00 H new ATOM 0 HA SER A 3 -1.392 -6.768 -10.571 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.345 -7.577 -13.521 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.827 -7.354 -12.613 1.00 0.00 H new ATOM 0 HG SER A 3 -2.174 -5.407 -13.720 1.00 0.00 H new ATOM 50 N ASN A 4 -1.163 -9.187 -9.737 1.00 0.00 N ATOM 51 CA ASN A 4 -1.416 -10.541 -9.253 1.00 0.00 C ATOM 52 C ASN A 4 -1.738 -10.509 -7.760 1.00 0.00 C ATOM 53 O ASN A 4 -2.401 -9.587 -7.282 1.00 0.00 O ATOM 54 CB ASN A 4 -0.193 -11.431 -9.523 1.00 0.00 C ATOM 55 CG ASN A 4 1.043 -10.879 -8.812 1.00 0.00 C ATOM 56 OD1 ASN A 4 0.986 -9.816 -8.193 1.00 0.00 O ATOM 57 ND2 ASN A 4 2.166 -11.543 -8.869 1.00 0.00 N ATOM 0 H ASN A 4 -0.843 -8.535 -9.021 1.00 0.00 H new ATOM 0 HA ASN A 4 -2.272 -10.958 -9.784 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.393 -12.446 -9.181 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.007 -11.487 -10.596 1.00 0.00 H new ATOM 0 HD21 ASN A 4 2.997 -11.181 -8.401 1.00 0.00 H new ATOM 0 HD22 ASN A 4 2.212 -12.423 -9.382 1.00 0.00 H new ATOM 64 N ALA A 5 -1.267 -11.515 -7.028 1.00 0.00 N ATOM 65 CA ALA A 5 -1.512 -11.587 -5.591 1.00 0.00 C ATOM 66 C ALA A 5 -0.769 -10.474 -4.858 1.00 0.00 C ATOM 67 O ALA A 5 -1.208 -10.015 -3.802 1.00 0.00 O ATOM 68 CB ALA A 5 -1.058 -12.946 -5.054 1.00 0.00 C ATOM 0 H ALA A 5 -0.717 -12.287 -7.404 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.581 -11.464 -5.419 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.243 -12.994 -3.981 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.614 -13.739 -5.554 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.008 -13.075 -5.244 1.00 0.00 H new ATOM 74 N LYS A 6 0.354 -10.042 -5.428 1.00 0.00 N ATOM 75 CA LYS A 6 1.148 -8.980 -4.819 1.00 0.00 C ATOM 76 C LYS A 6 0.366 -7.672 -4.832 1.00 0.00 C ATOM 77 O LYS A 6 0.111 -7.082 -3.783 1.00 0.00 O ATOM 78 CB LYS A 6 2.469 -8.802 -5.581 1.00 0.00 C ATOM 79 CG LYS A 6 3.652 -9.032 -4.634 1.00 0.00 C ATOM 80 CD LYS A 6 3.829 -7.814 -3.718 1.00 0.00 C ATOM 81 CE LYS A 6 4.522 -8.242 -2.421 1.00 0.00 C ATOM 82 NZ LYS A 6 5.659 -9.154 -2.737 1.00 0.00 N ATOM 0 H LYS A 6 0.731 -10.408 -6.302 1.00 0.00 H new ATOM 0 HA LYS A 6 1.368 -9.256 -3.788 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.516 -9.504 -6.413 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.522 -7.800 -6.006 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.482 -9.927 -4.035 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.562 -9.201 -5.209 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.420 -7.050 -4.223 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.859 -7.371 -3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.885 -7.365 -1.884 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.811 -8.745 -1.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.346 -9.135 -1.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.303 -10.123 -2.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.122 -8.840 -3.614 1.00 0.00 H new ATOM 96 N ILE A 7 -0.023 -7.226 -6.025 1.00 0.00 N ATOM 97 CA ILE A 7 -0.790 -5.991 -6.150 1.00 0.00 C ATOM 98 C ILE A 7 -2.070 -6.085 -5.325 1.00 0.00 C ATOM 99 O ILE A 7 -2.442 -5.136 -4.636 1.00 0.00 O ATOM 100 CB ILE A 7 -1.128 -5.719 -7.623 1.00 0.00 C ATOM 101 CG1 ILE A 7 0.082 -5.085 -8.319 1.00 0.00 C ATOM 102 CG2 ILE A 7 -2.320 -4.759 -7.713 1.00 0.00 C ATOM 103 CD1 ILE A 7 1.286 -6.027 -8.236 1.00 0.00 C ATOM 0 H ILE A 7 0.178 -7.695 -6.908 1.00 0.00 H new ATOM 0 HA ILE A 7 -0.187 -5.165 -5.774 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.381 -6.661 -8.110 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.156 -4.876 -9.362 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.323 -4.131 -7.850 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -2.556 -4.569 -8.760 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.184 -5.205 -7.221 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.068 -3.819 -7.222 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.141 -5.569 -8.733 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.531 -6.213 -7.190 1.00 0.00 H new ATOM 0 HD13 ILE A 7 1.044 -6.970 -8.726 1.00 0.00 H new ATOM 115 N ALA A 8 -2.731 -7.243 -5.397 1.00 0.00 N ATOM 116 CA ALA A 8 -3.966 -7.460 -4.648 1.00 0.00 C ATOM 117 C ALA A 8 -3.733 -7.190 -3.164 1.00 0.00 C ATOM 118 O ALA A 8 -4.627 -6.728 -2.457 1.00 0.00 O ATOM 119 CB ALA A 8 -4.452 -8.899 -4.841 1.00 0.00 C ATOM 0 H ALA A 8 -2.433 -8.038 -5.962 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.726 -6.774 -5.020 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.373 -9.050 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.639 -9.081 -5.899 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.690 -9.591 -4.483 1.00 0.00 H new ATOM 125 N ARG A 9 -2.521 -7.467 -2.702 1.00 0.00 N ATOM 126 CA ARG A 9 -2.173 -7.228 -1.308 1.00 0.00 C ATOM 127 C ARG A 9 -2.164 -5.724 -1.010 1.00 0.00 C ATOM 128 O ARG A 9 -2.875 -5.250 -0.124 1.00 0.00 O ATOM 129 CB ARG A 9 -0.792 -7.814 -1.013 1.00 0.00 C ATOM 130 CG ARG A 9 -0.595 -7.945 0.501 1.00 0.00 C ATOM 131 CD ARG A 9 0.741 -8.633 0.786 1.00 0.00 C ATOM 132 NE ARG A 9 0.687 -10.039 0.386 1.00 0.00 N ATOM 133 CZ ARG A 9 1.509 -10.945 0.917 1.00 0.00 C ATOM 134 NH1 ARG A 9 2.382 -10.591 1.822 1.00 0.00 N ATOM 135 NH2 ARG A 9 1.440 -12.191 0.531 1.00 0.00 N ATOM 0 H ARG A 9 -1.766 -7.855 -3.268 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.918 -7.710 -0.675 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.692 -8.790 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.018 -7.174 -1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.615 -6.960 0.967 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.412 -8.520 0.936 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.541 -8.126 0.247 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.976 -8.559 1.848 1.00 0.00 H new ATOM 0 HE ARG A 9 0.006 -10.333 -0.314 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.437 -9.619 2.125 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.009 -11.287 2.226 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.758 -12.469 -0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.068 -12.886 0.936 1.00 0.00 H new ATOM 149 N ILE A 10 -1.329 -4.991 -1.751 1.00 0.00 N ATOM 150 CA ILE A 10 -1.187 -3.541 -1.571 1.00 0.00 C ATOM 151 C ILE A 10 -2.526 -2.802 -1.657 1.00 0.00 C ATOM 152 O ILE A 10 -2.935 -2.146 -0.699 1.00 0.00 O ATOM 153 CB ILE A 10 -0.226 -2.982 -2.627 1.00 0.00 C ATOM 154 CG1 ILE A 10 1.187 -3.518 -2.362 1.00 0.00 C ATOM 155 CG2 ILE A 10 -0.210 -1.450 -2.560 1.00 0.00 C ATOM 156 CD1 ILE A 10 1.943 -3.664 -3.685 1.00 0.00 C ATOM 0 H ILE A 10 -0.737 -5.379 -2.486 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.790 -3.378 -0.569 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.559 -3.294 -3.617 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.724 -2.840 -1.698 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.131 -4.482 -1.856 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.475 -1.060 -3.313 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.213 -1.067 -2.749 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.119 -1.132 -1.571 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.946 -4.045 -3.491 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.410 -4.359 -4.334 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.012 -2.692 -4.174 1.00 0.00 H new ATOM 168 N ASN A 11 -3.188 -2.885 -2.812 1.00 0.00 N ATOM 169 CA ASN A 11 -4.460 -2.186 -3.006 1.00 0.00 C ATOM 170 C ASN A 11 -5.472 -2.573 -1.927 1.00 0.00 C ATOM 171 O ASN A 11 -6.205 -1.719 -1.423 1.00 0.00 O ATOM 172 CB ASN A 11 -5.029 -2.488 -4.399 1.00 0.00 C ATOM 173 CG ASN A 11 -5.445 -3.950 -4.508 1.00 0.00 C ATOM 174 OD1 ASN A 11 -4.815 -4.815 -3.916 1.00 0.00 O ATOM 175 ND2 ASN A 11 -6.478 -4.275 -5.237 1.00 0.00 N ATOM 0 H ASN A 11 -2.870 -3.422 -3.619 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.271 -1.116 -2.926 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.888 -1.845 -4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.282 -2.260 -5.159 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.761 -5.252 -5.314 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -7.002 -3.552 -5.730 1.00 0.00 H new ATOM 182 N GLU A 12 -5.498 -3.853 -1.566 1.00 0.00 N ATOM 183 CA GLU A 12 -6.415 -4.328 -0.534 1.00 0.00 C ATOM 184 C GLU A 12 -6.109 -3.634 0.791 1.00 0.00 C ATOM 185 O GLU A 12 -7.003 -3.088 1.439 1.00 0.00 O ATOM 186 CB GLU A 12 -6.286 -5.849 -0.374 1.00 0.00 C ATOM 187 CG GLU A 12 -7.157 -6.330 0.794 1.00 0.00 C ATOM 188 CD GLU A 12 -7.253 -7.856 0.792 1.00 0.00 C ATOM 189 OE1 GLU A 12 -6.264 -8.497 0.473 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.316 -8.362 1.115 1.00 0.00 O ATOM 0 H GLU A 12 -4.900 -4.575 -1.969 1.00 0.00 H new ATOM 0 HA GLU A 12 -7.437 -4.092 -0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -6.591 -6.347 -1.295 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -5.245 -6.117 -0.196 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -6.733 -5.987 1.738 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.154 -5.896 0.716 1.00 0.00 H new ATOM 197 N LEU A 13 -4.834 -3.653 1.178 1.00 0.00 N ATOM 198 CA LEU A 13 -4.405 -3.017 2.420 1.00 0.00 C ATOM 199 C LEU A 13 -4.698 -1.519 2.373 1.00 0.00 C ATOM 200 O LEU A 13 -5.217 -0.946 3.331 1.00 0.00 O ATOM 201 CB LEU A 13 -2.902 -3.241 2.629 1.00 0.00 C ATOM 202 CG LEU A 13 -2.594 -3.413 4.122 1.00 0.00 C ATOM 203 CD1 LEU A 13 -1.089 -3.616 4.310 1.00 0.00 C ATOM 204 CD2 LEU A 13 -3.030 -2.163 4.898 1.00 0.00 C ATOM 0 H LEU A 13 -4.084 -4.100 0.651 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.955 -3.461 3.250 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.579 -4.125 2.079 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.342 -2.395 2.230 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.138 -4.279 4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.868 -3.738 5.370 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.772 -4.507 3.768 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.554 -2.748 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.807 -2.296 5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.492 -1.294 4.520 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.102 -2.010 4.769 1.00 0.00 H new ATOM 216 N ALA A 14 -4.364 -0.894 1.246 1.00 0.00 N ATOM 217 CA ALA A 14 -4.596 0.537 1.073 1.00 0.00 C ATOM 218 C ALA A 14 -6.065 0.870 1.319 1.00 0.00 C ATOM 219 O ALA A 14 -6.384 1.811 2.043 1.00 0.00 O ATOM 220 CB ALA A 14 -4.201 0.964 -0.343 1.00 0.00 C ATOM 0 H ALA A 14 -3.934 -1.354 0.443 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.985 1.078 1.796 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.377 2.033 -0.463 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.145 0.750 -0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.799 0.414 -1.069 1.00 0.00 H new ATOM 226 N ALA A 15 -6.952 0.080 0.713 1.00 0.00 N ATOM 227 CA ALA A 15 -8.388 0.286 0.873 1.00 0.00 C ATOM 228 C ALA A 15 -8.793 0.120 2.333 1.00 0.00 C ATOM 229 O ALA A 15 -9.654 0.843 2.836 1.00 0.00 O ATOM 230 CB ALA A 15 -9.158 -0.719 0.014 1.00 0.00 C ATOM 0 H ALA A 15 -6.701 -0.704 0.110 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.628 1.300 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -10.229 -0.559 0.139 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.890 -0.582 -1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.904 -1.733 0.324 1.00 0.00 H new ATOM 236 N LYS A 16 -8.157 -0.834 3.007 1.00 0.00 N ATOM 237 CA LYS A 16 -8.439 -1.095 4.415 1.00 0.00 C ATOM 238 C LYS A 16 -8.093 0.126 5.253 1.00 0.00 C ATOM 239 O LYS A 16 -8.961 0.726 5.881 1.00 0.00 O ATOM 240 CB LYS A 16 -7.629 -2.300 4.906 1.00 0.00 C ATOM 241 CG LYS A 16 -8.347 -3.596 4.522 1.00 0.00 C ATOM 242 CD LYS A 16 -7.555 -4.796 5.054 1.00 0.00 C ATOM 243 CE LYS A 16 -8.449 -6.039 5.064 1.00 0.00 C ATOM 244 NZ LYS A 16 -7.596 -7.263 5.066 1.00 0.00 N ATOM 0 H LYS A 16 -7.443 -1.439 2.601 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.502 -1.314 4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.631 -2.282 4.468 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -7.503 -2.249 5.988 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.356 -3.601 4.934 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.445 -3.663 3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.679 -4.971 4.430 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.193 -4.588 6.061 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.093 -6.030 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.101 -6.038 4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.202 -8.108 5.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.999 -7.272 4.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.992 -7.264 5.912 1.00 0.00 H new ATOM 258 N ALA A 17 -6.813 0.489 5.248 1.00 0.00 N ATOM 259 CA ALA A 17 -6.348 1.645 6.002 1.00 0.00 C ATOM 260 C ALA A 17 -7.043 2.915 5.517 1.00 0.00 C ATOM 261 O ALA A 17 -7.056 3.926 6.217 1.00 0.00 O ATOM 262 CB ALA A 17 -4.834 1.793 5.855 1.00 0.00 C ATOM 0 H ALA A 17 -6.083 -0.001 4.731 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.592 1.493 7.053 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.496 2.660 6.422 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.342 0.897 6.234 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -4.582 1.927 4.803 1.00 0.00 H new ATOM 268 N LYS A 18 -7.625 2.857 4.318 1.00 0.00 N ATOM 269 CA LYS A 18 -8.322 4.021 3.778 1.00 0.00 C ATOM 270 C LYS A 18 -9.631 4.235 4.531 1.00 0.00 C ATOM 271 O LYS A 18 -9.777 5.199 5.283 1.00 0.00 O ATOM 272 CB LYS A 18 -8.608 3.838 2.282 1.00 0.00 C ATOM 273 CG LYS A 18 -9.299 5.090 1.728 1.00 0.00 C ATOM 274 CD LYS A 18 -9.365 5.005 0.199 1.00 0.00 C ATOM 275 CE LYS A 18 -8.190 5.771 -0.415 1.00 0.00 C ATOM 276 NZ LYS A 18 -6.906 5.125 -0.017 1.00 0.00 N ATOM 0 H LYS A 18 -7.628 2.034 3.715 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.683 4.895 3.904 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -7.677 3.657 1.744 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.241 2.964 2.128 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.304 5.176 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.752 5.983 2.030 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.336 3.962 -0.118 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.308 5.421 -0.157 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.280 5.785 -1.501 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.205 6.808 -0.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.135 5.489 -0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.704 5.340 0.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.982 4.095 -0.141 1.00 0.00 H new ATOM 290 N ALA A 19 -10.574 3.321 4.328 1.00 0.00 N ATOM 291 CA ALA A 19 -11.870 3.405 4.997 1.00 0.00 C ATOM 292 C ALA A 19 -11.759 2.938 6.448 1.00 0.00 C ATOM 293 O ALA A 19 -12.718 3.036 7.217 1.00 0.00 O ATOM 294 CB ALA A 19 -12.892 2.543 4.253 1.00 0.00 C ATOM 0 H ALA A 19 -10.468 2.517 3.709 1.00 0.00 H new ATOM 0 HA ALA A 19 -12.197 4.445 4.991 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -13.857 2.608 4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -12.991 2.900 3.228 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -12.556 1.506 4.245 1.00 0.00 H new ATOM 300 N GLY A 20 -10.583 2.431 6.812 1.00 0.00 N ATOM 301 CA GLY A 20 -10.349 1.946 8.170 1.00 0.00 C ATOM 302 C GLY A 20 -9.576 2.970 8.994 1.00 0.00 C ATOM 303 O GLY A 20 -9.732 3.040 10.213 1.00 0.00 O ATOM 0 H GLY A 20 -9.780 2.346 6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -11.303 1.732 8.652 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -9.793 1.009 8.134 1.00 0.00 H new ATOM 307 N VAL A 21 -8.738 3.759 8.319 1.00 0.00 N ATOM 308 CA VAL A 21 -7.934 4.777 8.995 1.00 0.00 C ATOM 309 C VAL A 21 -7.220 4.170 10.201 1.00 0.00 C ATOM 310 O VAL A 21 -7.626 4.370 11.347 1.00 0.00 O ATOM 311 CB VAL A 21 -8.825 5.946 9.440 1.00 0.00 C ATOM 312 CG1 VAL A 21 -7.957 7.070 10.018 1.00 0.00 C ATOM 313 CG2 VAL A 21 -9.606 6.476 8.232 1.00 0.00 C ATOM 0 H VAL A 21 -8.599 3.713 7.310 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.185 5.152 8.297 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.520 5.599 10.205 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.594 7.897 10.332 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -7.400 6.695 10.876 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.259 7.419 9.257 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.240 7.306 8.544 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.907 6.820 7.469 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -10.227 5.679 7.822 1.00 0.00 H new ATOM 323 N ILE A 22 -6.158 3.417 9.929 1.00 0.00 N ATOM 324 CA ILE A 22 -5.392 2.772 10.991 1.00 0.00 C ATOM 325 C ILE A 22 -4.297 3.709 11.516 1.00 0.00 C ATOM 326 O ILE A 22 -4.570 4.867 11.837 1.00 0.00 O ATOM 327 CB ILE A 22 -4.789 1.457 10.471 1.00 0.00 C ATOM 328 CG1 ILE A 22 -3.998 1.721 9.183 1.00 0.00 C ATOM 329 CG2 ILE A 22 -5.917 0.460 10.181 1.00 0.00 C ATOM 330 CD1 ILE A 22 -3.325 0.428 8.714 1.00 0.00 C ATOM 0 H ILE A 22 -5.809 3.239 8.987 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.060 2.545 11.822 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.119 1.045 11.226 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.664 2.097 8.407 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.246 2.490 9.358 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.492 -0.473 9.812 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -6.476 0.267 11.096 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.586 0.876 9.428 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.765 0.621 7.799 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.645 0.070 9.487 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.085 -0.329 8.521 1.00 0.00 H new ATOM 342 N THR A 23 -3.063 3.206 11.608 1.00 0.00 N ATOM 343 CA THR A 23 -1.948 4.011 12.101 1.00 0.00 C ATOM 344 C THR A 23 -1.006 4.384 10.958 1.00 0.00 C ATOM 345 O THR A 23 -0.752 3.577 10.062 1.00 0.00 O ATOM 346 CB THR A 23 -1.182 3.231 13.172 1.00 0.00 C ATOM 347 OG1 THR A 23 -2.091 2.792 14.171 1.00 0.00 O ATOM 348 CG2 THR A 23 -0.118 4.128 13.812 1.00 0.00 C ATOM 0 H THR A 23 -2.814 2.251 11.349 1.00 0.00 H new ATOM 0 HA THR A 23 -2.346 4.928 12.535 1.00 0.00 H new ATOM 0 HB THR A 23 -0.695 2.372 12.711 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.605 2.290 14.858 1.00 0.00 H new ATOM 0 HG21 THR A 23 0.422 3.565 14.573 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.580 4.467 13.047 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.599 4.991 14.272 1.00 0.00 H new ATOM 356 N GLU A 24 -0.497 5.614 11.001 1.00 0.00 N ATOM 357 CA GLU A 24 0.415 6.110 9.970 1.00 0.00 C ATOM 358 C GLU A 24 1.597 5.160 9.773 1.00 0.00 C ATOM 359 O GLU A 24 2.168 5.086 8.684 1.00 0.00 O ATOM 360 CB GLU A 24 0.930 7.500 10.358 1.00 0.00 C ATOM 361 CG GLU A 24 -0.147 8.551 10.058 1.00 0.00 C ATOM 362 CD GLU A 24 -1.445 8.199 10.782 1.00 0.00 C ATOM 363 OE1 GLU A 24 -1.513 8.424 11.979 1.00 0.00 O ATOM 364 OE2 GLU A 24 -2.350 7.706 10.128 1.00 0.00 O ATOM 0 H GLU A 24 -0.701 6.287 11.740 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.135 6.170 9.031 1.00 0.00 H new ATOM 0 HB2 GLU A 24 1.188 7.521 11.417 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.840 7.729 9.804 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.198 9.536 10.373 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.324 8.604 8.984 1.00 0.00 H new ATOM 371 N GLU A 25 1.955 4.437 10.831 1.00 0.00 N ATOM 372 CA GLU A 25 3.068 3.495 10.765 1.00 0.00 C ATOM 373 C GLU A 25 2.829 2.474 9.656 1.00 0.00 C ATOM 374 O GLU A 25 3.694 2.249 8.806 1.00 0.00 O ATOM 375 CB GLU A 25 3.215 2.775 12.112 1.00 0.00 C ATOM 376 CG GLU A 25 4.475 1.899 12.108 1.00 0.00 C ATOM 377 CD GLU A 25 5.711 2.742 11.802 1.00 0.00 C ATOM 378 OE1 GLU A 25 5.908 3.741 12.475 1.00 0.00 O ATOM 379 OE2 GLU A 25 6.442 2.375 10.897 1.00 0.00 O ATOM 0 H GLU A 25 1.493 4.485 11.739 1.00 0.00 H new ATOM 0 HA GLU A 25 3.984 4.043 10.546 1.00 0.00 H new ATOM 0 HB2 GLU A 25 3.273 3.505 12.919 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.336 2.160 12.302 1.00 0.00 H new ATOM 0 HG2 GLU A 25 4.590 1.412 13.077 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.373 1.109 11.364 1.00 0.00 H new ATOM 386 N GLU A 26 1.645 1.867 9.668 1.00 0.00 N ATOM 387 CA GLU A 26 1.288 0.876 8.659 1.00 0.00 C ATOM 388 C GLU A 26 1.209 1.527 7.281 1.00 0.00 C ATOM 389 O GLU A 26 1.767 1.014 6.310 1.00 0.00 O ATOM 390 CB GLU A 26 -0.063 0.241 9.000 1.00 0.00 C ATOM 391 CG GLU A 26 0.119 -0.794 10.115 1.00 0.00 C ATOM 392 CD GLU A 26 0.375 -2.172 9.509 1.00 0.00 C ATOM 393 OE1 GLU A 26 -0.585 -2.809 9.108 1.00 0.00 O ATOM 394 OE2 GLU A 26 1.528 -2.568 9.454 1.00 0.00 O ATOM 0 H GLU A 26 0.920 2.044 10.363 1.00 0.00 H new ATOM 0 HA GLU A 26 2.058 0.104 8.646 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -0.768 1.010 9.316 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.486 -0.234 8.115 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.953 -0.508 10.756 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.770 -0.824 10.744 1.00 0.00 H new ATOM 401 N LYS A 27 0.517 2.661 7.211 1.00 0.00 N ATOM 402 CA LYS A 27 0.367 3.390 5.960 1.00 0.00 C ATOM 403 C LYS A 27 1.732 3.703 5.355 1.00 0.00 C ATOM 404 O LYS A 27 1.929 3.564 4.149 1.00 0.00 O ATOM 405 CB LYS A 27 -0.394 4.693 6.213 1.00 0.00 C ATOM 406 CG LYS A 27 -1.779 4.376 6.780 1.00 0.00 C ATOM 407 CD LYS A 27 -2.596 5.666 6.883 1.00 0.00 C ATOM 408 CE LYS A 27 -3.894 5.393 7.647 1.00 0.00 C ATOM 409 NZ LYS A 27 -4.483 6.684 8.102 1.00 0.00 N ATOM 0 H LYS A 27 0.051 3.094 8.009 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.191 2.770 5.259 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.161 5.321 6.911 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.490 5.256 5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.291 3.659 6.138 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.684 3.914 7.762 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.017 6.435 7.394 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.822 6.046 5.887 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -4.601 4.864 7.008 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -3.696 4.749 8.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.406 6.507 8.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -3.847 7.132 8.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.608 7.316 7.285 1.00 0.00 H new ATOM 423 N ALA A 28 2.669 4.122 6.204 1.00 0.00 N ATOM 424 CA ALA A 28 4.016 4.451 5.743 1.00 0.00 C ATOM 425 C ALA A 28 4.672 3.234 5.097 1.00 0.00 C ATOM 426 O ALA A 28 5.352 3.350 4.076 1.00 0.00 O ATOM 427 CB ALA A 28 4.866 4.931 6.925 1.00 0.00 C ATOM 0 H ALA A 28 2.522 4.241 7.206 1.00 0.00 H new ATOM 0 HA ALA A 28 3.946 5.246 5.000 1.00 0.00 H new ATOM 0 HB1 ALA A 28 5.869 5.175 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.409 5.817 7.365 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.924 4.142 7.675 1.00 0.00 H new ATOM 433 N GLU A 29 4.452 2.069 5.701 1.00 0.00 N ATOM 434 CA GLU A 29 5.011 0.824 5.184 1.00 0.00 C ATOM 435 C GLU A 29 4.519 0.569 3.759 1.00 0.00 C ATOM 436 O GLU A 29 5.286 0.667 2.801 1.00 0.00 O ATOM 437 CB GLU A 29 4.612 -0.343 6.099 1.00 0.00 C ATOM 438 CG GLU A 29 5.306 -1.634 5.641 1.00 0.00 C ATOM 439 CD GLU A 29 4.998 -2.782 6.604 1.00 0.00 C ATOM 440 OE1 GLU A 29 4.620 -2.509 7.734 1.00 0.00 O ATOM 441 OE2 GLU A 29 5.146 -3.924 6.198 1.00 0.00 O ATOM 0 H GLU A 29 3.892 1.962 6.547 1.00 0.00 H new ATOM 0 HA GLU A 29 6.098 0.907 5.164 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.888 -0.118 7.129 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.530 -0.476 6.081 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.973 -1.896 4.637 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.383 -1.475 5.589 1.00 0.00 H new ATOM 448 N GLN A 30 3.232 0.246 3.636 1.00 0.00 N ATOM 449 CA GLN A 30 2.627 -0.024 2.331 1.00 0.00 C ATOM 450 C GLN A 30 2.885 1.120 1.346 1.00 0.00 C ATOM 451 O GLN A 30 2.983 0.896 0.140 1.00 0.00 O ATOM 452 CB GLN A 30 1.115 -0.234 2.485 1.00 0.00 C ATOM 453 CG GLN A 30 0.484 0.986 3.171 1.00 0.00 C ATOM 454 CD GLN A 30 -1.037 0.841 3.226 1.00 0.00 C ATOM 455 OE1 GLN A 30 -1.719 1.678 3.820 1.00 0.00 O ATOM 456 NE2 GLN A 30 -1.613 -0.170 2.638 1.00 0.00 N ATOM 0 H GLN A 30 2.588 0.165 4.423 1.00 0.00 H new ATOM 0 HA GLN A 30 3.087 -0.929 1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 30 0.659 -0.388 1.507 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.922 -1.132 3.072 1.00 0.00 H new ATOM 0 HG2 GLN A 30 0.882 1.090 4.180 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.750 1.894 2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -1.049 -0.863 2.146 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.628 -0.268 2.670 1.00 0.00 H new ATOM 465 N GLN A 31 2.978 2.345 1.868 1.00 0.00 N ATOM 466 CA GLN A 31 3.208 3.515 1.020 1.00 0.00 C ATOM 467 C GLN A 31 4.482 3.351 0.192 1.00 0.00 C ATOM 468 O GLN A 31 4.532 3.761 -0.967 1.00 0.00 O ATOM 469 CB GLN A 31 3.308 4.779 1.880 1.00 0.00 C ATOM 470 CG GLN A 31 3.735 5.968 1.012 1.00 0.00 C ATOM 471 CD GLN A 31 3.500 7.278 1.762 1.00 0.00 C ATOM 472 OE1 GLN A 31 2.379 7.557 2.189 1.00 0.00 O ATOM 473 NE2 GLN A 31 4.495 8.102 1.948 1.00 0.00 N ATOM 0 H GLN A 31 2.898 2.551 2.864 1.00 0.00 H new ATOM 0 HA GLN A 31 2.363 3.608 0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 31 2.347 4.987 2.349 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.029 4.627 2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.788 5.875 0.748 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.171 5.968 0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 31 5.423 7.869 1.594 1.00 0.00 H new ATOM 0 HE22 GLN A 31 4.345 8.978 2.448 1.00 0.00 H new ATOM 482 N LYS A 32 5.507 2.747 0.789 1.00 0.00 N ATOM 483 CA LYS A 32 6.768 2.538 0.082 1.00 0.00 C ATOM 484 C LYS A 32 6.530 1.717 -1.180 1.00 0.00 C ATOM 485 O LYS A 32 6.844 2.155 -2.288 1.00 0.00 O ATOM 486 CB LYS A 32 7.766 1.806 0.985 1.00 0.00 C ATOM 487 CG LYS A 32 8.403 2.799 1.961 1.00 0.00 C ATOM 488 CD LYS A 32 9.102 2.037 3.092 1.00 0.00 C ATOM 489 CE LYS A 32 10.244 1.193 2.516 1.00 0.00 C ATOM 490 NZ LYS A 32 11.187 0.820 3.607 1.00 0.00 N ATOM 0 H LYS A 32 5.491 2.398 1.747 1.00 0.00 H new ATOM 0 HA LYS A 32 7.178 3.510 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.259 1.014 1.536 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.538 1.330 0.380 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.121 3.429 1.436 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.640 3.460 2.372 1.00 0.00 H new ATOM 0 HD2 LYS A 32 9.491 2.738 3.830 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.387 1.396 3.608 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.844 0.295 2.044 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.770 1.753 1.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.962 0.247 3.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.577 1.682 4.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 10.681 0.270 4.330 1.00 0.00 H new ATOM 504 N LEU A 33 5.972 0.524 -0.999 1.00 0.00 N ATOM 505 CA LEU A 33 5.686 -0.364 -2.121 1.00 0.00 C ATOM 506 C LEU A 33 4.772 0.320 -3.137 1.00 0.00 C ATOM 507 O LEU A 33 4.884 0.086 -4.340 1.00 0.00 O ATOM 508 CB LEU A 33 5.028 -1.653 -1.613 1.00 0.00 C ATOM 509 CG LEU A 33 5.813 -2.201 -0.410 1.00 0.00 C ATOM 510 CD1 LEU A 33 5.278 -3.586 -0.032 1.00 0.00 C ATOM 511 CD2 LEU A 33 7.299 -2.314 -0.770 1.00 0.00 C ATOM 0 H LEU A 33 5.709 0.150 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 33 6.627 -0.608 -2.614 1.00 0.00 H new ATOM 0 HB2 LEU A 33 3.995 -1.456 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.001 -2.396 -2.410 1.00 0.00 H new ATOM 0 HG LEU A 33 5.693 -1.521 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 33 5.837 -3.971 0.821 1.00 0.00 H new ATOM 0 HD12 LEU A 33 4.223 -3.509 0.230 1.00 0.00 H new ATOM 0 HD13 LEU A 33 5.394 -4.264 -0.878 1.00 0.00 H new ATOM 0 HD21 LEU A 33 7.852 -2.703 0.085 1.00 0.00 H new ATOM 0 HD22 LEU A 33 7.418 -2.990 -1.617 1.00 0.00 H new ATOM 0 HD23 LEU A 33 7.685 -1.330 -1.035 1.00 0.00 H new ATOM 523 N ARG A 34 3.871 1.169 -2.644 1.00 0.00 N ATOM 524 CA ARG A 34 2.948 1.882 -3.524 1.00 0.00 C ATOM 525 C ARG A 34 3.709 2.866 -4.410 1.00 0.00 C ATOM 526 O ARG A 34 3.538 2.878 -5.629 1.00 0.00 O ATOM 527 CB ARG A 34 1.908 2.640 -2.696 1.00 0.00 C ATOM 528 CG ARG A 34 0.826 3.209 -3.622 1.00 0.00 C ATOM 529 CD ARG A 34 -0.222 3.956 -2.789 1.00 0.00 C ATOM 530 NE ARG A 34 0.232 5.313 -2.495 1.00 0.00 N ATOM 531 CZ ARG A 34 -0.523 6.162 -1.798 1.00 0.00 C ATOM 532 NH1 ARG A 34 -1.690 5.783 -1.347 1.00 0.00 N ATOM 533 NH2 ARG A 34 -0.095 7.372 -1.563 1.00 0.00 N ATOM 0 H ARG A 34 3.761 1.378 -1.652 1.00 0.00 H new ATOM 0 HA ARG A 34 2.443 1.151 -4.156 1.00 0.00 H new ATOM 0 HB2 ARG A 34 1.457 1.973 -1.961 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.388 3.447 -2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.275 3.884 -4.351 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.353 2.403 -4.183 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.168 3.992 -3.330 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -0.407 3.418 -1.859 1.00 0.00 H new ATOM 0 HE ARG A 34 1.146 5.617 -2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.024 4.836 -1.528 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -2.267 6.434 -0.814 1.00 0.00 H new ATOM 0 HH21 ARG A 34 0.817 7.667 -1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -0.672 8.022 -1.030 1.00 0.00 H new ATOM 547 N GLN A 35 4.553 3.682 -3.783 1.00 0.00 N ATOM 548 CA GLN A 35 5.349 4.667 -4.508 1.00 0.00 C ATOM 549 C GLN A 35 6.291 3.974 -5.489 1.00 0.00 C ATOM 550 O GLN A 35 6.575 4.495 -6.568 1.00 0.00 O ATOM 551 CB GLN A 35 6.164 5.495 -3.512 1.00 0.00 C ATOM 552 CG GLN A 35 5.227 6.402 -2.709 1.00 0.00 C ATOM 553 CD GLN A 35 6.028 7.228 -1.707 1.00 0.00 C ATOM 554 OE1 GLN A 35 6.080 8.452 -1.815 1.00 0.00 O ATOM 555 NE2 GLN A 35 6.657 6.630 -0.733 1.00 0.00 N ATOM 0 H GLN A 35 4.703 3.680 -2.774 1.00 0.00 H new ATOM 0 HA GLN A 35 4.679 5.319 -5.068 1.00 0.00 H new ATOM 0 HB2 GLN A 35 6.713 4.836 -2.839 1.00 0.00 H new ATOM 0 HB3 GLN A 35 6.902 6.096 -4.042 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.682 7.063 -3.383 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.486 5.799 -2.185 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.613 5.615 -0.645 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.193 7.178 -0.060 1.00 0.00 H new ATOM 564 N GLU A 36 6.769 2.794 -5.101 1.00 0.00 N ATOM 565 CA GLU A 36 7.679 2.024 -5.944 1.00 0.00 C ATOM 566 C GLU A 36 6.972 1.556 -7.214 1.00 0.00 C ATOM 567 O GLU A 36 7.506 1.684 -8.317 1.00 0.00 O ATOM 568 CB GLU A 36 8.196 0.811 -5.163 1.00 0.00 C ATOM 569 CG GLU A 36 9.198 0.020 -6.016 1.00 0.00 C ATOM 570 CD GLU A 36 8.466 -0.854 -7.034 1.00 0.00 C ATOM 571 OE1 GLU A 36 7.546 -1.552 -6.639 1.00 0.00 O ATOM 572 OE2 GLU A 36 8.839 -0.814 -8.196 1.00 0.00 O ATOM 0 H GLU A 36 6.542 2.351 -4.211 1.00 0.00 H new ATOM 0 HA GLU A 36 8.516 2.662 -6.229 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.673 1.140 -4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 36 7.362 0.169 -4.880 1.00 0.00 H new ATOM 0 HG2 GLU A 36 9.866 0.708 -6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 36 9.819 -0.604 -5.373 1.00 0.00 H new ATOM 579 N TYR A 37 5.771 1.003 -7.047 1.00 0.00 N ATOM 580 CA TYR A 37 4.996 0.506 -8.182 1.00 0.00 C ATOM 581 C TYR A 37 4.916 1.550 -9.296 1.00 0.00 C ATOM 582 O TYR A 37 4.924 1.208 -10.479 1.00 0.00 O ATOM 583 CB TYR A 37 3.585 0.134 -7.723 1.00 0.00 C ATOM 584 CG TYR A 37 2.834 -0.524 -8.860 1.00 0.00 C ATOM 585 CD1 TYR A 37 3.128 -1.845 -9.224 1.00 0.00 C ATOM 586 CD2 TYR A 37 1.844 0.186 -9.552 1.00 0.00 C ATOM 587 CE1 TYR A 37 2.433 -2.454 -10.275 1.00 0.00 C ATOM 588 CE2 TYR A 37 1.150 -0.425 -10.603 1.00 0.00 C ATOM 589 CZ TYR A 37 1.443 -1.744 -10.965 1.00 0.00 C ATOM 590 OH TYR A 37 0.761 -2.346 -12.001 1.00 0.00 O ATOM 0 H TYR A 37 5.316 0.888 -6.141 1.00 0.00 H new ATOM 0 HA TYR A 37 5.499 -0.377 -8.576 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.637 -0.542 -6.869 1.00 0.00 H new ATOM 0 HB3 TYR A 37 3.053 1.026 -7.392 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.892 -2.394 -8.693 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.616 1.205 -9.275 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.660 -3.472 -10.554 1.00 0.00 H new ATOM 0 HE2 TYR A 37 0.387 0.123 -11.135 1.00 0.00 H new ATOM 0 HH TYR A 37 0.108 -1.717 -12.372 1.00 0.00 H new ATOM 600 N LEU A 38 4.834 2.823 -8.908 1.00 0.00 N ATOM 601 CA LEU A 38 4.750 3.911 -9.883 1.00 0.00 C ATOM 602 C LEU A 38 5.965 3.906 -10.805 1.00 0.00 C ATOM 603 O LEU A 38 5.822 3.899 -12.026 1.00 0.00 O ATOM 604 CB LEU A 38 4.654 5.264 -9.172 1.00 0.00 C ATOM 605 CG LEU A 38 3.575 5.213 -8.083 1.00 0.00 C ATOM 606 CD1 LEU A 38 3.565 6.539 -7.315 1.00 0.00 C ATOM 607 CD2 LEU A 38 2.197 4.987 -8.723 1.00 0.00 C ATOM 0 H LEU A 38 4.824 3.125 -7.934 1.00 0.00 H new ATOM 0 HA LEU A 38 3.852 3.756 -10.480 1.00 0.00 H new ATOM 0 HB2 LEU A 38 5.617 5.520 -8.729 1.00 0.00 H new ATOM 0 HB3 LEU A 38 4.417 6.046 -9.893 1.00 0.00 H new ATOM 0 HG LEU A 38 3.794 4.392 -7.400 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.799 6.505 -6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 38 4.540 6.700 -6.854 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.349 7.356 -8.003 1.00 0.00 H new ATOM 0 HD21 LEU A 38 1.435 4.952 -7.944 1.00 0.00 H new ATOM 0 HD22 LEU A 38 1.976 5.804 -9.410 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.200 4.044 -9.270 1.00 0.00 H new ATOM 619 N LYS A 39 7.159 3.901 -10.217 1.00 0.00 N ATOM 620 CA LYS A 39 8.384 3.889 -11.013 1.00 0.00 C ATOM 621 C LYS A 39 8.444 2.618 -11.856 1.00 0.00 C ATOM 622 O LYS A 39 9.040 2.603 -12.934 1.00 0.00 O ATOM 623 CB LYS A 39 9.610 3.958 -10.093 1.00 0.00 C ATOM 624 CG LYS A 39 10.892 3.840 -10.927 1.00 0.00 C ATOM 625 CD LYS A 39 12.067 4.459 -10.159 1.00 0.00 C ATOM 626 CE LYS A 39 13.372 4.204 -10.919 1.00 0.00 C ATOM 627 NZ LYS A 39 13.806 2.795 -10.710 1.00 0.00 N ATOM 0 H LYS A 39 7.304 3.905 -9.207 1.00 0.00 H new ATOM 0 HA LYS A 39 8.384 4.757 -11.672 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.609 4.898 -9.541 1.00 0.00 H new ATOM 0 HB3 LYS A 39 9.569 3.156 -9.356 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.100 2.793 -11.146 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.763 4.346 -11.884 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.910 5.531 -10.036 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.127 4.029 -9.159 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.229 4.397 -11.982 1.00 0.00 H new ATOM 0 HE3 LYS A 39 14.146 4.889 -10.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.782 2.678 -11.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.763 2.565 -9.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.177 2.156 -11.237 1.00 0.00 H new ATOM 641 N GLY A 40 7.812 1.557 -11.357 1.00 0.00 N ATOM 642 CA GLY A 40 7.786 0.282 -12.063 1.00 0.00 C ATOM 643 C GLY A 40 6.648 0.236 -13.083 1.00 0.00 C ATOM 644 O GLY A 40 6.406 -0.802 -13.699 1.00 0.00 O ATOM 0 H GLY A 40 7.312 1.557 -10.468 1.00 0.00 H new ATOM 0 HA2 GLY A 40 8.738 0.125 -12.570 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.668 -0.531 -11.346 1.00 0.00 H new ATOM 648 N PHE A 41 5.949 1.360 -13.255 1.00 0.00 N ATOM 649 CA PHE A 41 4.833 1.418 -14.200 1.00 0.00 C ATOM 650 C PHE A 41 4.311 2.846 -14.343 1.00 0.00 C ATOM 651 O PHE A 41 3.520 3.310 -13.520 1.00 0.00 O ATOM 652 CB PHE A 41 3.689 0.514 -13.720 1.00 0.00 C ATOM 653 CG PHE A 41 2.759 0.216 -14.873 1.00 0.00 C ATOM 654 CD1 PHE A 41 3.194 -0.574 -15.946 1.00 0.00 C ATOM 655 CD2 PHE A 41 1.458 0.730 -14.866 1.00 0.00 C ATOM 656 CE1 PHE A 41 2.326 -0.849 -17.009 1.00 0.00 C ATOM 657 CE2 PHE A 41 0.590 0.455 -15.928 1.00 0.00 C ATOM 658 CZ PHE A 41 1.023 -0.335 -17.000 1.00 0.00 C ATOM 0 H PHE A 41 6.133 2.232 -12.759 1.00 0.00 H new ATOM 0 HA PHE A 41 5.196 1.075 -15.169 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.091 -0.415 -13.315 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.141 1.002 -12.914 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.199 -0.970 -15.953 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.123 1.340 -14.040 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.661 -1.457 -17.836 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -0.414 0.852 -15.921 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.353 -0.548 -17.820 1.00 0.00 H new ATOM 668 N ARG A 42 4.760 3.526 -15.401 1.00 0.00 N ATOM 669 CA ARG A 42 4.345 4.905 -15.679 1.00 0.00 C ATOM 670 C ARG A 42 4.748 5.844 -14.540 1.00 0.00 C ATOM 671 O ARG A 42 4.392 5.623 -13.381 1.00 0.00 O ATOM 672 CB ARG A 42 2.828 4.970 -15.904 1.00 0.00 C ATOM 673 CG ARG A 42 2.407 6.416 -16.193 1.00 0.00 C ATOM 674 CD ARG A 42 1.044 6.431 -16.892 1.00 0.00 C ATOM 675 NE ARG A 42 1.131 5.771 -18.192 1.00 0.00 N ATOM 676 CZ ARG A 42 0.201 5.955 -19.127 1.00 0.00 C ATOM 677 NH1 ARG A 42 -0.813 6.750 -18.902 1.00 0.00 N ATOM 678 NH2 ARG A 42 0.304 5.342 -20.274 1.00 0.00 N ATOM 0 H ARG A 42 5.414 3.142 -16.083 1.00 0.00 H new ATOM 0 HA ARG A 42 4.854 5.232 -16.586 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.547 4.326 -16.737 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.304 4.598 -15.023 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.355 6.982 -15.263 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.153 6.903 -16.821 1.00 0.00 H new ATOM 0 HD2 ARG A 42 0.304 5.927 -16.270 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.706 7.459 -17.021 1.00 0.00 H new ATOM 0 HE ARG A 42 1.921 5.156 -18.388 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.894 7.232 -18.007 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -1.523 6.888 -19.622 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.095 4.724 -20.453 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.407 5.481 -20.992 1.00 0.00 H new TER 692 ARG A 42