USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 305 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 24 ASN : amide:sc= 0.0177 K(o=0.018,f=-11!) USER MOD Set 1.2: A 26 ASN : amide:sc= 0 X(o=0.018,f=0.018) USER MOD Set 2.1: A 25 HIS : no HD1:sc= -0.296 K(o=0.52,f=-1.1) USER MOD Set 2.2: B 107 TYR OH : rot -138:sc= 0.817 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0296 (180deg=-0.264) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0663 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.215 X(o=-0.22,f=-0.072) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -173:sc= -2.46! USER MOD Single : A 30 THR OG1 : rot 156:sc= 1.29 USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 5 0.984 -11.758 -1.012 1.00 0.00 N ATOM 2 CA PRO A 5 -0.065 -11.095 -1.785 1.00 0.00 C ATOM 3 C PRO A 5 -1.104 -10.436 -0.885 1.00 0.00 C ATOM 4 O PRO A 5 -1.230 -10.784 0.293 1.00 0.00 O ATOM 5 CB PRO A 5 -0.713 -12.234 -2.589 1.00 0.00 C ATOM 6 CG PRO A 5 0.027 -13.482 -2.224 1.00 0.00 C ATOM 7 CD PRO A 5 0.753 -13.202 -0.941 1.00 0.00 C ATOM 0 HA PRO A 5 0.339 -10.297 -2.409 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.772 -12.326 -2.348 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.645 -12.041 -3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -0.662 -14.318 -2.103 1.00 0.00 H new ATOM 0 HG3 PRO A 5 0.728 -13.759 -3.011 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.157 -13.475 -0.070 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.688 -13.759 -0.874 1.00 0.00 H new ATOM 15 N LEU A 6 -1.847 -9.489 -1.441 1.00 0.00 N ATOM 16 CA LEU A 6 -2.885 -8.802 -0.691 1.00 0.00 C ATOM 17 C LEU A 6 -4.277 -9.290 -1.099 1.00 0.00 C ATOM 18 O LEU A 6 -4.485 -9.745 -2.227 1.00 0.00 O ATOM 19 CB LEU A 6 -2.773 -7.243 -0.791 1.00 0.00 C ATOM 20 CG LEU A 6 -2.621 -6.566 -2.188 1.00 0.00 C ATOM 21 CD1 LEU A 6 -1.279 -6.890 -2.826 1.00 0.00 C ATOM 22 CD2 LEU A 6 -3.752 -6.947 -3.133 1.00 0.00 C ATOM 0 H LEU A 6 -1.749 -9.180 -2.408 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.732 -9.055 0.358 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.662 -6.822 -0.320 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.918 -6.939 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.671 -5.491 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.210 -6.401 -3.798 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.475 -6.533 -2.183 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.189 -7.968 -2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.606 -6.453 -4.094 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.757 -8.027 -3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.704 -6.634 -2.705 1.00 0.00 H new ATOM 34 N PRO A 7 -5.229 -9.246 -0.159 1.00 0.00 N ATOM 35 CA PRO A 7 -6.645 -9.451 -0.445 1.00 0.00 C ATOM 36 C PRO A 7 -7.261 -8.103 -0.775 1.00 0.00 C ATOM 37 O PRO A 7 -7.383 -7.245 0.098 1.00 0.00 O ATOM 38 CB PRO A 7 -7.181 -9.986 0.881 1.00 0.00 C ATOM 39 CG PRO A 7 -6.301 -9.380 1.934 1.00 0.00 C ATOM 40 CD PRO A 7 -4.996 -9.000 1.274 1.00 0.00 C ATOM 0 HA PRO A 7 -6.856 -10.119 -1.280 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.223 -9.702 1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.140 -11.075 0.912 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.777 -8.504 2.374 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.129 -10.089 2.744 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.744 -7.957 1.463 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.169 -9.601 1.652 1.00 0.00 H new ATOM 48 N PRO A 8 -7.673 -7.862 -2.020 1.00 0.00 N ATOM 49 CA PRO A 8 -7.665 -6.507 -2.500 1.00 0.00 C ATOM 50 C PRO A 8 -8.930 -5.705 -2.250 1.00 0.00 C ATOM 51 O PRO A 8 -9.879 -5.683 -3.035 1.00 0.00 O ATOM 52 CB PRO A 8 -7.447 -6.699 -4.002 1.00 0.00 C ATOM 53 CG PRO A 8 -8.006 -8.057 -4.325 1.00 0.00 C ATOM 54 CD PRO A 8 -8.105 -8.832 -3.031 1.00 0.00 C ATOM 0 HA PRO A 8 -6.910 -5.921 -1.976 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -7.954 -5.921 -4.574 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.388 -6.642 -4.254 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.987 -7.966 -4.792 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.362 -8.577 -5.034 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -9.122 -9.178 -2.847 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.465 -9.714 -3.041 1.00 0.00 H new ATOM 62 N GLY A 9 -8.905 -5.086 -1.080 1.00 0.00 N ATOM 63 CA GLY A 9 -9.365 -3.735 -0.893 1.00 0.00 C ATOM 64 C GLY A 9 -8.161 -2.849 -1.119 1.00 0.00 C ATOM 65 O GLY A 9 -8.252 -1.652 -1.393 1.00 0.00 O ATOM 0 H GLY A 9 -8.558 -5.522 -0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.164 -3.494 -1.595 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.769 -3.596 0.110 1.00 0.00 H new ATOM 69 N TRP A 10 -7.015 -3.525 -1.001 1.00 0.00 N ATOM 70 CA TRP A 10 -5.690 -2.954 -1.054 1.00 0.00 C ATOM 71 C TRP A 10 -5.201 -2.935 -2.492 1.00 0.00 C ATOM 72 O TRP A 10 -5.576 -3.791 -3.298 1.00 0.00 O ATOM 73 CB TRP A 10 -4.751 -3.903 -0.309 1.00 0.00 C ATOM 74 CG TRP A 10 -5.190 -4.205 1.079 1.00 0.00 C ATOM 75 CD1 TRP A 10 -5.641 -5.406 1.538 1.00 0.00 C ATOM 76 CD2 TRP A 10 -5.262 -3.308 2.166 1.00 0.00 C ATOM 77 NE1 TRP A 10 -5.989 -5.303 2.856 1.00 0.00 N ATOM 78 CE2 TRP A 10 -5.760 -4.020 3.267 1.00 0.00 C ATOM 79 CE3 TRP A 10 -4.950 -1.972 2.313 1.00 0.00 C ATOM 80 CZ2 TRP A 10 -5.955 -3.432 4.505 1.00 0.00 C ATOM 81 CZ3 TRP A 10 -5.139 -1.387 3.533 1.00 0.00 C ATOM 82 CH2 TRP A 10 -5.640 -2.114 4.623 1.00 0.00 C ATOM 0 H TRP A 10 -6.998 -4.535 -0.859 1.00 0.00 H new ATOM 0 HA TRP A 10 -5.708 -1.950 -0.631 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -4.672 -4.836 -0.867 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.754 -3.464 -0.279 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -5.713 -6.307 0.947 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -6.358 -6.057 3.435 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.565 -1.401 1.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.341 -3.996 5.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.897 -0.342 3.661 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.778 -1.619 5.573 1.00 0.00 H new ATOM 93 N GLU A 11 -4.367 -1.966 -2.804 1.00 0.00 N ATOM 94 CA GLU A 11 -3.746 -1.873 -4.101 1.00 0.00 C ATOM 95 C GLU A 11 -2.253 -1.719 -3.891 1.00 0.00 C ATOM 96 O GLU A 11 -1.817 -1.166 -2.878 1.00 0.00 O ATOM 97 CB GLU A 11 -4.322 -0.694 -4.885 1.00 0.00 C ATOM 98 CG GLU A 11 -4.213 0.601 -4.120 1.00 0.00 C ATOM 99 CD GLU A 11 -5.134 1.686 -4.634 1.00 0.00 C ATOM 100 OE1 GLU A 11 -6.367 1.515 -4.553 1.00 0.00 O ATOM 101 OE2 GLU A 11 -4.630 2.731 -5.100 1.00 0.00 O ATOM 0 H GLU A 11 -4.102 -1.220 -2.161 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.943 -2.772 -4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.796 -0.599 -5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.369 -0.890 -5.118 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.437 0.413 -3.070 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.184 0.956 -4.168 1.00 0.00 H new ATOM 108 N LYS A 12 -1.474 -2.228 -4.815 1.00 0.00 N ATOM 109 CA LYS A 12 -0.057 -2.297 -4.629 1.00 0.00 C ATOM 110 C LYS A 12 0.609 -1.095 -5.297 1.00 0.00 C ATOM 111 O LYS A 12 0.883 -1.112 -6.500 1.00 0.00 O ATOM 112 CB LYS A 12 0.444 -3.615 -5.214 1.00 0.00 C ATOM 113 CG LYS A 12 1.903 -3.858 -4.967 1.00 0.00 C ATOM 114 CD LYS A 12 2.154 -4.137 -3.498 1.00 0.00 C ATOM 115 CE LYS A 12 3.564 -4.655 -3.256 1.00 0.00 C ATOM 116 NZ LYS A 12 3.791 -5.993 -3.864 1.00 0.00 N ATOM 0 H LYS A 12 -1.806 -2.600 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 12 0.195 -2.265 -3.569 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.131 -4.436 -4.786 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.259 -3.621 -6.288 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.244 -4.702 -5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.481 -2.989 -5.282 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.998 -3.225 -2.923 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.431 -4.869 -3.138 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.283 -3.946 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.748 -4.711 -2.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.637 -6.426 -3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.966 -6.600 -3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.929 -5.889 -4.890 1.00 0.00 H new ATOM 130 N ARG A 13 0.832 -0.037 -4.525 1.00 0.00 N ATOM 131 CA ARG A 13 1.359 1.208 -5.071 1.00 0.00 C ATOM 132 C ARG A 13 2.683 1.595 -4.441 1.00 0.00 C ATOM 133 O ARG A 13 2.932 1.327 -3.266 1.00 0.00 O ATOM 134 CB ARG A 13 0.367 2.352 -4.886 1.00 0.00 C ATOM 135 CG ARG A 13 -0.931 2.174 -5.650 1.00 0.00 C ATOM 136 CD ARG A 13 -1.777 3.432 -5.597 1.00 0.00 C ATOM 137 NE ARG A 13 -1.059 4.602 -6.110 1.00 0.00 N ATOM 138 CZ ARG A 13 -1.523 5.846 -6.038 1.00 0.00 C ATOM 139 NH1 ARG A 13 -2.703 6.088 -5.481 1.00 0.00 N ATOM 140 NH2 ARG A 13 -0.804 6.853 -6.516 1.00 0.00 N ATOM 0 H ARG A 13 0.656 -0.017 -3.520 1.00 0.00 H new ATOM 0 HA ARG A 13 1.521 1.031 -6.134 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.141 2.455 -3.825 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.838 3.282 -5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.713 1.923 -6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.491 1.338 -5.230 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.686 3.281 -6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.084 3.618 -4.568 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.150 4.453 -6.548 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -3.257 5.318 -5.106 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.055 7.044 -5.428 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.106 6.674 -6.940 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.162 7.807 -6.460 1.00 0.00 H new ATOM 154 N THR A 14 3.517 2.227 -5.243 1.00 0.00 N ATOM 155 CA THR A 14 4.798 2.756 -4.809 1.00 0.00 C ATOM 156 C THR A 14 4.687 4.226 -4.411 1.00 0.00 C ATOM 157 O THR A 14 3.836 4.962 -4.928 1.00 0.00 O ATOM 158 CB THR A 14 5.868 2.641 -5.920 1.00 0.00 C ATOM 159 OG1 THR A 14 5.231 2.526 -7.203 1.00 0.00 O ATOM 160 CG2 THR A 14 6.797 1.453 -5.695 1.00 0.00 C ATOM 0 H THR A 14 3.322 2.391 -6.231 1.00 0.00 H new ATOM 0 HA THR A 14 5.097 2.159 -3.948 1.00 0.00 H new ATOM 0 HB THR A 14 6.474 3.546 -5.889 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.914 2.455 -7.902 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.533 1.409 -6.498 1.00 0.00 H new ATOM 0 HG22 THR A 14 7.309 1.567 -4.739 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.214 0.532 -5.687 1.00 0.00 H new ATOM 168 N ASP A 15 5.533 4.638 -3.487 1.00 0.00 N ATOM 169 CA ASP A 15 5.764 6.043 -3.251 1.00 0.00 C ATOM 170 C ASP A 15 6.889 6.414 -4.177 1.00 0.00 C ATOM 171 O ASP A 15 7.715 5.560 -4.489 1.00 0.00 O ATOM 172 CB ASP A 15 6.072 6.407 -1.784 1.00 0.00 C ATOM 173 CG ASP A 15 7.303 5.743 -1.189 1.00 0.00 C ATOM 174 OD1 ASP A 15 8.419 5.905 -1.736 1.00 0.00 O ATOM 175 OD2 ASP A 15 7.159 5.095 -0.129 1.00 0.00 O ATOM 0 H ASP A 15 6.072 4.014 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 15 4.854 6.610 -3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.194 7.488 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.208 6.144 -1.174 1.00 0.00 H new ATOM 180 N SER A 16 6.908 7.666 -4.609 1.00 0.00 N ATOM 181 CA SER A 16 7.383 8.054 -5.941 1.00 0.00 C ATOM 182 C SER A 16 8.456 7.125 -6.526 1.00 0.00 C ATOM 183 O SER A 16 8.258 6.591 -7.617 1.00 0.00 O ATOM 184 CB SER A 16 7.909 9.493 -5.894 1.00 0.00 C ATOM 185 OG SER A 16 8.154 10.001 -7.194 1.00 0.00 O ATOM 0 H SER A 16 6.592 8.454 -4.043 1.00 0.00 H new ATOM 0 HA SER A 16 6.525 7.972 -6.608 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.185 10.129 -5.384 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.829 9.526 -5.310 1.00 0.00 H new ATOM 0 HG SER A 16 8.487 10.920 -7.129 1.00 0.00 H new ATOM 191 N ASN A 17 9.576 6.921 -5.851 1.00 0.00 N ATOM 192 CA ASN A 17 10.633 6.130 -6.462 1.00 0.00 C ATOM 193 C ASN A 17 10.528 4.632 -6.146 1.00 0.00 C ATOM 194 O ASN A 17 10.039 3.840 -6.951 1.00 0.00 O ATOM 195 CB ASN A 17 12.007 6.630 -6.006 1.00 0.00 C ATOM 196 CG ASN A 17 12.011 8.096 -5.622 1.00 0.00 C ATOM 197 OD1 ASN A 17 12.199 8.971 -6.464 1.00 0.00 O ATOM 198 ND2 ASN A 17 11.812 8.372 -4.340 1.00 0.00 N ATOM 0 H ASN A 17 9.774 7.276 -4.916 1.00 0.00 H new ATOM 0 HA ASN A 17 10.514 6.254 -7.538 1.00 0.00 H new ATOM 0 HB2 ASN A 17 12.338 6.037 -5.154 1.00 0.00 H new ATOM 0 HB3 ASN A 17 12.729 6.469 -6.806 1.00 0.00 H new ATOM 0 HD21 ASN A 17 11.811 9.341 -4.021 1.00 0.00 H new ATOM 0 HD22 ASN A 17 11.660 7.615 -3.673 1.00 0.00 H new ATOM 205 N GLY A 18 11.013 4.271 -4.963 1.00 0.00 N ATOM 206 CA GLY A 18 11.262 2.875 -4.628 1.00 0.00 C ATOM 207 C GLY A 18 10.135 2.122 -3.960 1.00 0.00 C ATOM 208 O GLY A 18 9.810 0.998 -4.337 1.00 0.00 O ATOM 0 H GLY A 18 11.242 4.929 -4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 18 11.526 2.348 -5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.133 2.833 -3.974 1.00 0.00 H new ATOM 212 N ARG A 19 9.556 2.747 -2.955 1.00 0.00 N ATOM 213 CA ARG A 19 8.931 2.015 -1.860 1.00 0.00 C ATOM 214 C ARG A 19 7.463 1.713 -2.128 1.00 0.00 C ATOM 215 O ARG A 19 6.676 2.603 -2.404 1.00 0.00 O ATOM 216 CB ARG A 19 9.080 2.854 -0.600 1.00 0.00 C ATOM 217 CG ARG A 19 8.748 2.144 0.694 1.00 0.00 C ATOM 218 CD ARG A 19 8.631 3.145 1.832 1.00 0.00 C ATOM 219 NE ARG A 19 9.882 3.852 2.109 1.00 0.00 N ATOM 220 CZ ARG A 19 10.001 5.178 2.104 1.00 0.00 C ATOM 221 NH1 ARG A 19 9.040 5.930 1.573 1.00 0.00 N ATOM 222 NH2 ARG A 19 11.111 5.743 2.562 1.00 0.00 N ATOM 0 H ARG A 19 9.503 3.762 -2.869 1.00 0.00 H new ATOM 0 HA ARG A 19 9.425 1.050 -1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.107 3.215 -0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 19 8.438 3.730 -0.689 1.00 0.00 H new ATOM 0 HG2 ARG A 19 7.812 1.596 0.586 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.522 1.412 0.923 1.00 0.00 H new ATOM 0 HD2 ARG A 19 7.856 3.872 1.589 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.308 2.624 2.734 1.00 0.00 H new ATOM 0 HE ARG A 19 10.711 3.296 2.318 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.212 5.490 1.170 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.131 6.946 1.569 1.00 0.00 H new ATOM 0 HH21 ARG A 19 11.870 5.162 2.917 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.205 6.759 2.559 1.00 0.00 H new ATOM 236 N VAL A 20 7.104 0.445 -2.018 1.00 0.00 N ATOM 237 CA VAL A 20 5.747 0.014 -2.310 1.00 0.00 C ATOM 238 C VAL A 20 5.002 -0.369 -1.025 1.00 0.00 C ATOM 239 O VAL A 20 5.582 -0.927 -0.095 1.00 0.00 O ATOM 240 CB VAL A 20 5.736 -1.155 -3.321 1.00 0.00 C ATOM 241 CG1 VAL A 20 6.358 -2.413 -2.730 1.00 0.00 C ATOM 242 CG2 VAL A 20 4.324 -1.419 -3.820 1.00 0.00 C ATOM 0 H VAL A 20 7.733 -0.304 -1.729 1.00 0.00 H new ATOM 0 HA VAL A 20 5.224 0.855 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 20 6.349 -0.864 -4.174 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.333 -3.213 -3.469 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.392 -2.211 -2.450 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.796 -2.717 -1.847 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.338 -2.245 -4.531 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.682 -1.676 -2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.938 -0.525 -4.310 1.00 0.00 H new ATOM 252 N TYR A 21 3.715 -0.065 -1.004 1.00 0.00 N ATOM 253 CA TYR A 21 2.887 -0.173 0.185 1.00 0.00 C ATOM 254 C TYR A 21 1.463 -0.596 -0.163 1.00 0.00 C ATOM 255 O TYR A 21 0.981 -0.325 -1.268 1.00 0.00 O ATOM 256 CB TYR A 21 2.902 1.147 0.973 1.00 0.00 C ATOM 257 CG TYR A 21 2.504 2.366 0.167 1.00 0.00 C ATOM 258 CD1 TYR A 21 1.179 2.632 -0.150 1.00 0.00 C ATOM 259 CD2 TYR A 21 3.475 3.259 -0.274 1.00 0.00 C ATOM 260 CE1 TYR A 21 0.835 3.752 -0.885 1.00 0.00 C ATOM 261 CE2 TYR A 21 3.139 4.375 -1.006 1.00 0.00 C ATOM 262 CZ TYR A 21 1.819 4.618 -1.311 1.00 0.00 C ATOM 263 OH TYR A 21 1.481 5.731 -2.046 1.00 0.00 O ATOM 0 H TYR A 21 3.209 0.269 -1.824 1.00 0.00 H new ATOM 0 HA TYR A 21 3.308 -0.953 0.820 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.228 1.054 1.824 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.903 1.304 1.375 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.406 1.955 0.182 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.512 3.073 -0.038 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.200 3.947 -1.124 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.907 5.057 -1.339 1.00 0.00 H new ATOM 0 HH TYR A 21 2.291 6.236 -2.266 1.00 0.00 H new ATOM 273 N PHE A 22 0.803 -1.287 0.761 1.00 0.00 N ATOM 274 CA PHE A 22 -0.562 -1.740 0.529 1.00 0.00 C ATOM 275 C PHE A 22 -1.512 -0.649 0.994 1.00 0.00 C ATOM 276 O PHE A 22 -1.652 -0.389 2.191 1.00 0.00 O ATOM 277 CB PHE A 22 -0.885 -3.026 1.312 1.00 0.00 C ATOM 278 CG PHE A 22 -0.100 -4.254 0.921 1.00 0.00 C ATOM 279 CD1 PHE A 22 0.959 -4.185 0.031 1.00 0.00 C ATOM 280 CD2 PHE A 22 -0.436 -5.489 1.456 1.00 0.00 C ATOM 281 CE1 PHE A 22 1.666 -5.321 -0.320 1.00 0.00 C ATOM 282 CE2 PHE A 22 0.267 -6.627 1.110 1.00 0.00 C ATOM 283 CZ PHE A 22 1.319 -6.544 0.221 1.00 0.00 C ATOM 0 H PHE A 22 1.188 -1.543 1.670 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.673 -1.952 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.717 -2.834 2.372 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.946 -3.244 1.192 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.236 -3.232 -0.394 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.258 -5.562 2.152 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.489 -5.252 -1.016 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.007 -7.581 1.535 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.870 -7.432 -0.051 1.00 0.00 H new ATOM 293 N VAL A 23 -2.127 0.008 0.034 1.00 0.00 N ATOM 294 CA VAL A 23 -2.972 1.152 0.309 1.00 0.00 C ATOM 295 C VAL A 23 -4.414 0.864 -0.088 1.00 0.00 C ATOM 296 O VAL A 23 -4.668 0.185 -1.079 1.00 0.00 O ATOM 297 CB VAL A 23 -2.442 2.402 -0.437 1.00 0.00 C ATOM 298 CG1 VAL A 23 -2.114 2.064 -1.885 1.00 0.00 C ATOM 299 CG2 VAL A 23 -3.434 3.555 -0.365 1.00 0.00 C ATOM 0 H VAL A 23 -2.057 -0.234 -0.954 1.00 0.00 H new ATOM 0 HA VAL A 23 -2.948 1.350 1.381 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.526 2.722 0.060 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.743 2.955 -2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.351 1.287 -1.913 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -3.013 1.708 -2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.031 4.416 -0.898 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -4.376 3.253 -0.823 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.606 3.822 0.678 1.00 0.00 H new ATOM 309 N ASN A 24 -5.348 1.351 0.712 1.00 0.00 N ATOM 310 CA ASN A 24 -6.764 1.208 0.416 1.00 0.00 C ATOM 311 C ASN A 24 -7.406 2.590 0.374 1.00 0.00 C ATOM 312 O ASN A 24 -7.282 3.359 1.324 1.00 0.00 O ATOM 313 CB ASN A 24 -7.432 0.330 1.482 1.00 0.00 C ATOM 314 CG ASN A 24 -8.876 -0.029 1.165 1.00 0.00 C ATOM 315 OD1 ASN A 24 -9.593 0.718 0.502 1.00 0.00 O ATOM 316 ND2 ASN A 24 -9.321 -1.183 1.648 1.00 0.00 N ATOM 0 H ASN A 24 -5.149 1.852 1.578 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.895 0.727 -0.553 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.856 -0.588 1.596 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.398 0.849 2.440 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.283 -1.472 1.472 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.701 -1.780 2.195 1.00 0.00 H new ATOM 323 N HIS A 25 -8.069 2.909 -0.733 1.00 0.00 N ATOM 324 CA HIS A 25 -8.697 4.222 -0.908 1.00 0.00 C ATOM 325 C HIS A 25 -9.928 4.370 -0.023 1.00 0.00 C ATOM 326 O HIS A 25 -10.226 5.460 0.464 1.00 0.00 O ATOM 327 CB HIS A 25 -9.102 4.446 -2.368 1.00 0.00 C ATOM 328 CG HIS A 25 -7.966 4.778 -3.283 1.00 0.00 C ATOM 329 ND1 HIS A 25 -8.083 5.658 -4.334 1.00 0.00 N ATOM 330 CD2 HIS A 25 -6.698 4.321 -3.324 1.00 0.00 C ATOM 331 CE1 HIS A 25 -6.939 5.720 -4.982 1.00 0.00 C ATOM 332 NE2 HIS A 25 -6.075 4.914 -4.393 1.00 0.00 N ATOM 0 H HIS A 25 -8.188 2.278 -1.526 1.00 0.00 H new ATOM 0 HA HIS A 25 -7.959 4.970 -0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -9.598 3.548 -2.736 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.833 5.253 -2.409 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.253 3.615 -2.639 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -6.740 6.329 -5.851 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.110 4.759 -4.683 1.00 0.00 H new ATOM 341 N ASN A 26 -10.632 3.268 0.183 1.00 0.00 N ATOM 342 CA ASN A 26 -11.853 3.274 0.978 1.00 0.00 C ATOM 343 C ASN A 26 -11.538 3.540 2.439 1.00 0.00 C ATOM 344 O ASN A 26 -12.247 4.289 3.109 1.00 0.00 O ATOM 345 CB ASN A 26 -12.596 1.940 0.833 1.00 0.00 C ATOM 346 CG ASN A 26 -13.162 1.738 -0.559 1.00 0.00 C ATOM 347 OD1 ASN A 26 -12.476 1.256 -1.461 1.00 0.00 O ATOM 348 ND2 ASN A 26 -14.423 2.091 -0.743 1.00 0.00 N ATOM 0 H ASN A 26 -10.378 2.353 -0.191 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.495 4.074 0.609 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -11.915 1.122 1.067 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -13.406 1.898 1.561 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.859 1.967 -1.657 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.960 2.487 0.029 1.00 0.00 H new ATOM 355 N THR A 27 -10.459 2.940 2.924 1.00 0.00 N ATOM 356 CA THR A 27 -10.047 3.125 4.307 1.00 0.00 C ATOM 357 C THR A 27 -9.158 4.355 4.453 1.00 0.00 C ATOM 358 O THR A 27 -9.062 4.929 5.537 1.00 0.00 O ATOM 359 CB THR A 27 -9.293 1.902 4.844 1.00 0.00 C ATOM 360 OG1 THR A 27 -8.064 1.723 4.129 1.00 0.00 O ATOM 361 CG2 THR A 27 -10.137 0.643 4.728 1.00 0.00 C ATOM 0 H THR A 27 -9.855 2.323 2.381 1.00 0.00 H new ATOM 0 HA THR A 27 -10.959 3.261 4.889 1.00 0.00 H new ATOM 0 HB THR A 27 -9.078 2.079 5.898 1.00 0.00 H new ATOM 0 HG1 THR A 27 -7.646 0.880 4.403 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.577 -0.208 5.116 1.00 0.00 H new ATOM 0 HG22 THR A 27 -11.055 0.766 5.303 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.385 0.467 3.681 1.00 0.00 H new ATOM 369 N ARG A 28 -8.511 4.744 3.348 1.00 0.00 N ATOM 370 CA ARG A 28 -7.590 5.880 3.328 1.00 0.00 C ATOM 371 C ARG A 28 -6.357 5.580 4.173 1.00 0.00 C ATOM 372 O ARG A 28 -5.724 6.484 4.718 1.00 0.00 O ATOM 373 CB ARG A 28 -8.293 7.144 3.829 1.00 0.00 C ATOM 374 CG ARG A 28 -9.409 7.623 2.910 1.00 0.00 C ATOM 375 CD ARG A 28 -10.255 8.693 3.572 1.00 0.00 C ATOM 376 NE ARG A 28 -11.022 8.168 4.702 1.00 0.00 N ATOM 377 CZ ARG A 28 -11.937 8.874 5.371 1.00 0.00 C ATOM 378 NH1 ARG A 28 -12.143 10.154 5.075 1.00 0.00 N ATOM 379 NH2 ARG A 28 -12.632 8.298 6.344 1.00 0.00 N ATOM 0 H ARG A 28 -8.613 4.279 2.446 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.268 6.050 2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.706 6.952 4.819 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.557 7.940 3.939 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.979 8.016 1.989 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -10.040 6.779 2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.611 9.502 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -10.938 9.120 2.838 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.848 7.207 4.996 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -11.601 10.600 4.335 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -12.843 10.690 5.588 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.466 7.319 6.579 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -13.332 8.834 6.857 1.00 0.00 H new ATOM 393 N ILE A 29 -6.004 4.302 4.245 1.00 0.00 N ATOM 394 CA ILE A 29 -4.903 3.860 5.089 1.00 0.00 C ATOM 395 C ILE A 29 -3.802 3.200 4.259 1.00 0.00 C ATOM 396 O ILE A 29 -4.078 2.471 3.303 1.00 0.00 O ATOM 397 CB ILE A 29 -5.395 2.871 6.174 1.00 0.00 C ATOM 398 CG1 ILE A 29 -6.501 3.515 7.020 1.00 0.00 C ATOM 399 CG2 ILE A 29 -4.236 2.429 7.060 1.00 0.00 C ATOM 400 CD1 ILE A 29 -7.076 2.594 8.076 1.00 0.00 C ATOM 0 H ILE A 29 -6.466 3.554 3.728 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.495 4.745 5.576 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.804 1.990 5.679 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.102 4.406 7.506 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.305 3.844 6.361 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.601 1.734 7.817 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.479 1.936 6.450 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.798 3.300 7.548 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.852 3.119 8.633 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.506 1.714 7.597 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.285 2.285 8.759 1.00 0.00 H new ATOM 412 N THR A 30 -2.560 3.482 4.625 1.00 0.00 N ATOM 413 CA THR A 30 -1.390 2.899 3.988 1.00 0.00 C ATOM 414 C THR A 30 -0.656 1.976 4.963 1.00 0.00 C ATOM 415 O THR A 30 -0.188 2.426 6.011 1.00 0.00 O ATOM 416 CB THR A 30 -0.447 4.019 3.518 1.00 0.00 C ATOM 417 OG1 THR A 30 -0.436 5.075 4.494 1.00 0.00 O ATOM 418 CG2 THR A 30 -0.886 4.576 2.175 1.00 0.00 C ATOM 0 H THR A 30 -2.335 4.129 5.381 1.00 0.00 H new ATOM 0 HA THR A 30 -1.712 2.311 3.128 1.00 0.00 H new ATOM 0 HB THR A 30 0.554 3.602 3.406 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.397 5.585 4.415 1.00 0.00 H new ATOM 0 HG21 THR A 30 -0.201 5.366 1.867 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.879 3.780 1.431 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.894 4.983 2.262 1.00 0.00 H new ATOM 426 N GLN A 31 -0.566 0.690 4.636 1.00 0.00 N ATOM 427 CA GLN A 31 0.013 -0.287 5.558 1.00 0.00 C ATOM 428 C GLN A 31 1.126 -1.109 4.915 1.00 0.00 C ATOM 429 O GLN A 31 1.137 -1.332 3.702 1.00 0.00 O ATOM 430 CB GLN A 31 -1.060 -1.221 6.090 1.00 0.00 C ATOM 431 CG GLN A 31 -2.152 -0.516 6.874 1.00 0.00 C ATOM 432 CD GLN A 31 -3.145 -1.473 7.499 1.00 0.00 C ATOM 433 OE1 GLN A 31 -3.398 -2.562 6.980 1.00 0.00 O ATOM 434 NE2 GLN A 31 -3.718 -1.073 8.620 1.00 0.00 N ATOM 0 H GLN A 31 -0.883 0.301 3.748 1.00 0.00 H new ATOM 0 HA GLN A 31 0.449 0.282 6.379 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.512 -1.754 5.253 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -0.592 -1.970 6.729 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -1.696 0.089 7.658 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.683 0.168 6.212 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -3.481 -0.164 9.018 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -4.397 -1.673 9.088 1.00 0.00 H new ATOM 443 N TRP A 32 2.079 -1.530 5.742 1.00 0.00 N ATOM 444 CA TRP A 32 3.134 -2.444 5.307 1.00 0.00 C ATOM 445 C TRP A 32 2.692 -3.882 5.535 1.00 0.00 C ATOM 446 O TRP A 32 3.201 -4.821 4.918 1.00 0.00 O ATOM 447 CB TRP A 32 4.428 -2.197 6.090 1.00 0.00 C ATOM 448 CG TRP A 32 4.913 -0.786 6.029 1.00 0.00 C ATOM 449 CD1 TRP A 32 5.116 0.056 7.083 1.00 0.00 C ATOM 450 CD2 TRP A 32 5.251 -0.046 4.854 1.00 0.00 C ATOM 451 NE1 TRP A 32 5.563 1.275 6.635 1.00 0.00 N ATOM 452 CE2 TRP A 32 5.647 1.238 5.265 1.00 0.00 C ATOM 453 CE3 TRP A 32 5.253 -0.348 3.493 1.00 0.00 C ATOM 454 CZ2 TRP A 32 6.040 2.220 4.358 1.00 0.00 C ATOM 455 CZ3 TRP A 32 5.643 0.622 2.597 1.00 0.00 C ATOM 456 CH2 TRP A 32 6.028 1.891 3.031 1.00 0.00 C ATOM 0 H TRP A 32 2.143 -1.252 6.721 1.00 0.00 H new ATOM 0 HA TRP A 32 3.319 -2.268 4.247 1.00 0.00 H new ATOM 0 HB2 TRP A 32 4.268 -2.471 7.133 1.00 0.00 H new ATOM 0 HB3 TRP A 32 5.206 -2.855 5.703 1.00 0.00 H new ATOM 0 HD1 TRP A 32 4.949 -0.199 8.119 1.00 0.00 H new ATOM 0 HE1 TRP A 32 5.794 2.076 7.223 1.00 0.00 H new ATOM 0 HE3 TRP A 32 4.954 -1.326 3.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 6.342 3.202 4.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 5.651 0.397 1.541 1.00 0.00 H new ATOM 0 HH2 TRP A 32 6.323 2.631 2.302 1.00 0.00 H new ATOM 467 N GLU A 33 1.742 -4.035 6.438 1.00 0.00 N ATOM 468 CA GLU A 33 1.255 -5.339 6.840 1.00 0.00 C ATOM 469 C GLU A 33 -0.012 -5.692 6.074 1.00 0.00 C ATOM 470 O GLU A 33 -0.773 -4.809 5.677 1.00 0.00 O ATOM 471 CB GLU A 33 0.978 -5.338 8.344 1.00 0.00 C ATOM 472 CG GLU A 33 -0.054 -4.301 8.764 1.00 0.00 C ATOM 473 CD GLU A 33 -0.256 -4.248 10.260 1.00 0.00 C ATOM 474 OE1 GLU A 33 -0.740 -5.248 10.830 1.00 0.00 O ATOM 475 OE2 GLU A 33 0.065 -3.207 10.874 1.00 0.00 O ATOM 0 H GLU A 33 1.286 -3.256 6.914 1.00 0.00 H new ATOM 0 HA GLU A 33 2.014 -6.088 6.613 1.00 0.00 H new ATOM 0 HB2 GLU A 33 0.632 -6.327 8.644 1.00 0.00 H new ATOM 0 HB3 GLU A 33 1.910 -5.151 8.878 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.259 -3.319 8.409 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.005 -4.526 8.281 1.00 0.00 H new ATOM 482 N ASP A 34 -0.227 -6.975 5.850 1.00 0.00 N ATOM 483 CA ASP A 34 -1.445 -7.437 5.224 1.00 0.00 C ATOM 484 C ASP A 34 -2.316 -8.145 6.253 1.00 0.00 C ATOM 485 O ASP A 34 -1.861 -9.050 6.946 1.00 0.00 O ATOM 486 CB ASP A 34 -1.134 -8.376 4.048 1.00 0.00 C ATOM 487 CG ASP A 34 -0.491 -9.688 4.468 1.00 0.00 C ATOM 488 OD1 ASP A 34 0.752 -9.749 4.550 1.00 0.00 O ATOM 489 OD2 ASP A 34 -1.229 -10.667 4.709 1.00 0.00 O ATOM 0 H ASP A 34 0.430 -7.716 6.094 1.00 0.00 H new ATOM 0 HA ASP A 34 -1.984 -6.575 4.832 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.058 -8.590 3.511 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.471 -7.864 3.351 1.00 0.00 H new ATOM 494 N PRO A 35 -3.557 -7.679 6.439 1.00 0.00 N ATOM 495 CA PRO A 35 -4.549 -8.421 7.213 1.00 0.00 C ATOM 496 C PRO A 35 -4.788 -9.801 6.598 1.00 0.00 C ATOM 497 CB PRO A 35 -5.819 -7.556 7.137 1.00 0.00 C ATOM 498 CG PRO A 35 -5.544 -6.486 6.122 1.00 0.00 C ATOM 499 CD PRO A 35 -4.054 -6.379 5.966 1.00 0.00 C ATOM 0 HA PRO A 35 -4.232 -8.597 8.241 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.681 -8.156 6.844 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -6.050 -7.119 8.109 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.012 -6.733 5.169 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -5.964 -5.534 6.446 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -3.773 -6.197 4.929 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -3.648 -5.557 6.556 1.00 0.00 H new TER 507 PRO A 35 ATOM 508 N GLU B 101 10.965 -1.630 8.012 1.00 0.00 N ATOM 509 CA GLU B 101 12.191 -0.934 8.463 1.00 0.00 C ATOM 510 C GLU B 101 11.960 0.568 8.473 1.00 0.00 C ATOM 511 O GLU B 101 12.388 1.276 9.385 1.00 0.00 O ATOM 512 CB GLU B 101 13.349 -1.289 7.530 1.00 0.00 C ATOM 513 CG GLU B 101 14.660 -0.599 7.867 1.00 0.00 C ATOM 514 CD GLU B 101 15.756 -0.938 6.880 1.00 0.00 C ATOM 515 OE1 GLU B 101 15.806 -0.302 5.805 1.00 0.00 O ATOM 516 OE2 GLU B 101 16.569 -1.839 7.173 1.00 0.00 O ATOM 0 HA GLU B 101 12.439 -1.253 9.475 1.00 0.00 H new ATOM 0 HB2 GLU B 101 13.503 -2.368 7.556 1.00 0.00 H new ATOM 0 HB3 GLU B 101 13.069 -1.031 6.509 1.00 0.00 H new ATOM 0 HG2 GLU B 101 14.507 0.480 7.881 1.00 0.00 H new ATOM 0 HG3 GLU B 101 14.974 -0.889 8.870 1.00 0.00 H new ATOM 525 N GLU B 102 11.274 1.032 7.450 1.00 0.00 N ATOM 526 CA GLU B 102 10.949 2.429 7.288 1.00 0.00 C ATOM 527 C GLU B 102 9.576 2.724 7.885 1.00 0.00 C ATOM 528 O GLU B 102 8.702 1.856 7.899 1.00 0.00 O ATOM 529 CB GLU B 102 10.977 2.804 5.796 1.00 0.00 C ATOM 530 CG GLU B 102 10.171 1.870 4.892 1.00 0.00 C ATOM 531 CD GLU B 102 10.856 0.533 4.649 1.00 0.00 C ATOM 532 OE1 GLU B 102 11.677 0.447 3.712 1.00 0.00 O ATOM 533 OE2 GLU B 102 10.593 -0.429 5.409 1.00 0.00 O ATOM 0 H GLU B 102 10.923 0.439 6.698 1.00 0.00 H new ATOM 0 HA GLU B 102 11.691 3.029 7.815 1.00 0.00 H new ATOM 0 HB2 GLU B 102 10.595 3.818 5.682 1.00 0.00 H new ATOM 0 HB3 GLU B 102 12.013 2.814 5.456 1.00 0.00 H new ATOM 0 HG2 GLU B 102 9.194 1.694 5.341 1.00 0.00 H new ATOM 0 HG3 GLU B 102 9.998 2.362 3.935 1.00 0.00 H new ATOM 540 N PRO B 103 9.366 3.945 8.396 1.00 0.00 N ATOM 541 CA PRO B 103 8.066 4.367 8.902 1.00 0.00 C ATOM 542 C PRO B 103 7.143 4.722 7.742 1.00 0.00 C ATOM 543 O PRO B 103 7.605 5.170 6.691 1.00 0.00 O ATOM 544 CB PRO B 103 8.381 5.611 9.753 1.00 0.00 C ATOM 545 CG PRO B 103 9.874 5.749 9.753 1.00 0.00 C ATOM 546 CD PRO B 103 10.370 5.004 8.547 1.00 0.00 C ATOM 0 HA PRO B 103 7.559 3.591 9.476 1.00 0.00 H new ATOM 0 HB2 PRO B 103 7.908 6.499 9.335 1.00 0.00 H new ATOM 0 HB3 PRO B 103 8.001 5.495 10.768 1.00 0.00 H new ATOM 0 HG2 PRO B 103 10.167 6.798 9.709 1.00 0.00 H new ATOM 0 HG3 PRO B 103 10.302 5.337 10.667 1.00 0.00 H new ATOM 0 HD2 PRO B 103 10.421 5.644 7.666 1.00 0.00 H new ATOM 0 HD3 PRO B 103 11.369 4.597 8.703 1.00 0.00 H new ATOM 554 N PRO B 104 5.829 4.518 7.899 1.00 0.00 N ATOM 555 CA PRO B 104 4.906 4.618 6.772 1.00 0.00 C ATOM 556 C PRO B 104 4.570 6.056 6.386 1.00 0.00 C ATOM 557 O PRO B 104 4.535 6.958 7.230 1.00 0.00 O ATOM 558 CB PRO B 104 3.656 3.910 7.300 1.00 0.00 C ATOM 559 CG PRO B 104 3.692 4.122 8.776 1.00 0.00 C ATOM 560 CD PRO B 104 5.147 4.176 9.162 1.00 0.00 C ATOM 0 HA PRO B 104 5.331 4.187 5.866 1.00 0.00 H new ATOM 0 HB2 PRO B 104 2.750 4.329 6.862 1.00 0.00 H new ATOM 0 HB3 PRO B 104 3.668 2.849 7.053 1.00 0.00 H new ATOM 0 HG2 PRO B 104 3.183 5.047 9.048 1.00 0.00 H new ATOM 0 HG3 PRO B 104 3.182 3.312 9.297 1.00 0.00 H new ATOM 0 HD2 PRO B 104 5.330 4.925 9.932 1.00 0.00 H new ATOM 0 HD3 PRO B 104 5.492 3.221 9.558 1.00 0.00 H new ATOM 568 N PRO B 105 4.315 6.272 5.088 1.00 0.00 N ATOM 569 CA PRO B 105 3.825 7.543 4.573 1.00 0.00 C ATOM 570 C PRO B 105 2.335 7.711 4.830 1.00 0.00 C ATOM 571 O PRO B 105 1.601 6.725 4.902 1.00 0.00 O ATOM 572 CB PRO B 105 4.108 7.448 3.073 1.00 0.00 C ATOM 573 CG PRO B 105 4.052 5.994 2.769 1.00 0.00 C ATOM 574 CD PRO B 105 4.512 5.283 4.012 1.00 0.00 C ATOM 0 HA PRO B 105 4.301 8.400 5.049 1.00 0.00 H new ATOM 0 HB2 PRO B 105 3.369 8.002 2.495 1.00 0.00 H new ATOM 0 HB3 PRO B 105 5.084 7.867 2.827 1.00 0.00 H new ATOM 0 HG2 PRO B 105 3.040 5.692 2.501 1.00 0.00 H new ATOM 0 HG3 PRO B 105 4.693 5.749 1.922 1.00 0.00 H new ATOM 0 HD2 PRO B 105 3.931 4.378 4.191 1.00 0.00 H new ATOM 0 HD3 PRO B 105 5.557 4.981 3.935 1.00 0.00 H new ATOM 582 N PRO B 106 1.871 8.948 5.016 1.00 0.00 N ATOM 583 CA PRO B 106 0.448 9.237 5.130 1.00 0.00 C ATOM 584 C PRO B 106 -0.217 9.226 3.757 1.00 0.00 C ATOM 585 O PRO B 106 0.418 9.557 2.756 1.00 0.00 O ATOM 586 CB PRO B 106 0.398 10.644 5.739 1.00 0.00 C ATOM 587 CG PRO B 106 1.815 11.018 6.041 1.00 0.00 C ATOM 588 CD PRO B 106 2.675 10.165 5.152 1.00 0.00 C ATOM 0 HA PRO B 106 -0.080 8.498 5.733 1.00 0.00 H new ATOM 0 HB2 PRO B 106 -0.052 11.353 5.044 1.00 0.00 H new ATOM 0 HB3 PRO B 106 -0.209 10.655 6.644 1.00 0.00 H new ATOM 0 HG2 PRO B 106 1.987 12.077 5.848 1.00 0.00 H new ATOM 0 HG3 PRO B 106 2.048 10.843 7.091 1.00 0.00 H new ATOM 0 HD2 PRO B 106 2.861 10.640 4.189 1.00 0.00 H new ATOM 0 HD3 PRO B 106 3.648 9.962 5.600 1.00 0.00 H new ATOM 596 N TYR B 107 -1.483 8.846 3.708 1.00 0.00 N ATOM 597 CA TYR B 107 -2.162 8.663 2.434 1.00 0.00 C ATOM 598 C TYR B 107 -2.568 9.999 1.828 1.00 0.00 C ATOM 599 O TYR B 107 -3.158 10.849 2.495 1.00 0.00 O ATOM 600 CB TYR B 107 -3.391 7.761 2.601 1.00 0.00 C ATOM 601 CG TYR B 107 -4.309 7.759 1.393 1.00 0.00 C ATOM 602 CD1 TYR B 107 -3.928 7.145 0.208 1.00 0.00 C ATOM 603 CD2 TYR B 107 -5.546 8.387 1.440 1.00 0.00 C ATOM 604 CE1 TYR B 107 -4.756 7.159 -0.897 1.00 0.00 C ATOM 605 CE2 TYR B 107 -6.379 8.403 0.341 1.00 0.00 C ATOM 606 CZ TYR B 107 -5.982 7.788 -0.827 1.00 0.00 C ATOM 607 OH TYR B 107 -6.811 7.811 -1.925 1.00 0.00 O ATOM 0 H TYR B 107 -2.059 8.659 4.529 1.00 0.00 H new ATOM 0 HA TYR B 107 -1.462 8.180 1.752 1.00 0.00 H new ATOM 0 HB2 TYR B 107 -3.059 6.741 2.797 1.00 0.00 H new ATOM 0 HB3 TYR B 107 -3.955 8.087 3.475 1.00 0.00 H new ATOM 0 HD1 TYR B 107 -2.970 6.649 0.149 1.00 0.00 H new ATOM 0 HD2 TYR B 107 -5.861 8.871 2.352 1.00 0.00 H new ATOM 0 HE1 TYR B 107 -4.445 6.679 -1.813 1.00 0.00 H new ATOM 0 HE2 TYR B 107 -7.339 8.895 0.395 1.00 0.00 H new ATOM 0 HH TYR B 107 -7.214 8.700 -2.012 1.00 0.00 H new ATOM 617 N GLU B 108 -2.227 10.170 0.560 1.00 0.00 N ATOM 618 CA GLU B 108 -2.566 11.371 -0.182 1.00 0.00 C ATOM 619 C GLU B 108 -3.417 10.998 -1.383 1.00 0.00 C ATOM 620 O GLU B 108 -3.207 9.949 -1.996 1.00 0.00 O ATOM 621 CB GLU B 108 -1.295 12.082 -0.652 1.00 0.00 C ATOM 622 CG GLU B 108 -0.291 12.325 0.458 1.00 0.00 C ATOM 623 CD GLU B 108 0.968 13.002 -0.036 1.00 0.00 C ATOM 624 OE1 GLU B 108 1.917 12.295 -0.440 1.00 0.00 O ATOM 625 OE2 GLU B 108 1.019 14.250 -0.024 1.00 0.00 O ATOM 0 H GLU B 108 -1.708 9.479 0.018 1.00 0.00 H new ATOM 0 HA GLU B 108 -3.124 12.045 0.468 1.00 0.00 H new ATOM 0 HB2 GLU B 108 -0.823 11.487 -1.434 1.00 0.00 H new ATOM 0 HB3 GLU B 108 -1.567 13.038 -1.100 1.00 0.00 H new ATOM 0 HG2 GLU B 108 -0.751 12.941 1.231 1.00 0.00 H new ATOM 0 HG3 GLU B 108 -0.030 11.374 0.922 1.00 0.00 H new ATOM 632 N ASP B 109 -4.383 11.842 -1.711 1.00 0.00 N ATOM 633 CA ASP B 109 -5.226 11.611 -2.872 1.00 0.00 C ATOM 634 C ASP B 109 -4.512 12.081 -4.129 1.00 0.00 C ATOM 635 O ASP B 109 -4.206 11.238 -4.997 1.00 0.00 O ATOM 636 CB ASP B 109 -6.577 12.320 -2.735 1.00 0.00 C ATOM 637 CG ASP B 109 -7.519 11.610 -1.781 1.00 0.00 C ATOM 638 OD1 ASP B 109 -7.930 10.465 -2.076 1.00 0.00 O ATOM 639 OD2 ASP B 109 -7.868 12.197 -0.732 1.00 0.00 O ATOM 640 OXT ASP B 109 -4.238 13.293 -4.239 1.00 0.00 O ATOM 0 H ASP B 109 -4.602 12.691 -1.190 1.00 0.00 H new ATOM 0 HA ASP B 109 -5.419 10.541 -2.943 1.00 0.00 H new ATOM 0 HB2 ASP B 109 -6.413 13.339 -2.385 1.00 0.00 H new ATOM 0 HB3 ASP B 109 -7.046 12.391 -3.716 1.00 0.00 H new TER 645 ASP B 109