USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 297 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 53 SER OG : rot -72:sc= 0.483 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.0111 K(o=0.47,f=-2.4) USER MOD Single : A 47 THR OG1 : rot -45:sc= 0.387 USER MOD Single : A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 70:sc= 1.02 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HD1:sc= -0.0543 X(o=-0.054,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 39 N ILE A 39 31.643 -5.212 -11.460 1.00 0.00 N ATOM 40 CA ILE A 39 31.991 -6.183 -10.360 1.00 0.00 C ATOM 41 C ILE A 39 32.596 -5.381 -9.191 1.00 0.00 C ATOM 42 O ILE A 39 31.886 -4.595 -8.593 1.00 0.00 O ATOM 43 CB ILE A 39 32.943 -7.290 -10.896 1.00 0.00 C ATOM 44 CG1 ILE A 39 32.472 -7.732 -12.310 1.00 0.00 C ATOM 45 CG2 ILE A 39 32.915 -8.469 -9.900 1.00 0.00 C ATOM 46 CD1 ILE A 39 33.269 -8.944 -12.841 1.00 0.00 C ATOM 0 HA ILE A 39 31.103 -6.702 -9.998 1.00 0.00 H new ATOM 0 HB ILE A 39 33.965 -6.922 -10.984 1.00 0.00 H new ATOM 0 HG12 ILE A 39 31.412 -7.984 -12.275 1.00 0.00 H new ATOM 0 HG13 ILE A 39 32.579 -6.898 -13.003 1.00 0.00 H new ATOM 0 HG21 ILE A 39 33.576 -9.260 -10.254 1.00 0.00 H new ATOM 0 HG22 ILE A 39 33.251 -8.126 -8.921 1.00 0.00 H new ATOM 0 HG23 ILE A 39 31.898 -8.854 -9.821 1.00 0.00 H new ATOM 0 HD11 ILE A 39 32.903 -9.215 -13.831 1.00 0.00 H new ATOM 0 HD12 ILE A 39 34.326 -8.685 -12.903 1.00 0.00 H new ATOM 0 HD13 ILE A 39 33.141 -9.788 -12.164 1.00 0.00 H new ATOM 58 N ASP A 40 33.887 -5.521 -8.886 1.00 0.00 N ATOM 59 CA ASP A 40 34.540 -4.718 -7.779 1.00 0.00 C ATOM 60 C ASP A 40 34.260 -3.205 -7.956 1.00 0.00 C ATOM 61 O ASP A 40 34.197 -2.460 -6.983 1.00 0.00 O ATOM 62 CB ASP A 40 36.069 -4.988 -7.781 1.00 0.00 C ATOM 63 CG ASP A 40 36.747 -4.458 -9.072 1.00 0.00 C ATOM 64 OD1 ASP A 40 36.361 -4.878 -10.157 1.00 0.00 O ATOM 65 OD2 ASP A 40 37.641 -3.636 -8.945 1.00 0.00 O ATOM 0 H ASP A 40 34.517 -6.165 -9.365 1.00 0.00 H new ATOM 0 HA ASP A 40 34.118 -5.027 -6.823 1.00 0.00 H new ATOM 0 HB2 ASP A 40 36.523 -4.513 -6.911 1.00 0.00 H new ATOM 0 HB3 ASP A 40 36.249 -6.059 -7.690 1.00 0.00 H new ATOM 70 N ARG A 41 34.076 -2.772 -9.194 1.00 0.00 N ATOM 71 CA ARG A 41 33.771 -1.352 -9.507 1.00 0.00 C ATOM 72 C ARG A 41 32.541 -0.863 -8.706 1.00 0.00 C ATOM 73 O ARG A 41 32.518 0.276 -8.302 1.00 0.00 O ATOM 74 CB ARG A 41 33.497 -1.242 -11.009 1.00 0.00 C ATOM 75 CG ARG A 41 34.820 -1.070 -11.771 1.00 0.00 C ATOM 76 CD ARG A 41 34.604 -1.343 -13.265 1.00 0.00 C ATOM 77 NE ARG A 41 34.873 -2.787 -13.561 1.00 0.00 N ATOM 78 CZ ARG A 41 36.095 -3.204 -13.748 1.00 0.00 C ATOM 79 NH1 ARG A 41 36.688 -2.965 -14.885 1.00 0.00 N ATOM 80 NH2 ARG A 41 36.715 -3.865 -12.807 1.00 0.00 N ATOM 0 H ARG A 41 34.130 -3.375 -10.015 1.00 0.00 H new ATOM 0 HA ARG A 41 34.619 -0.726 -9.228 1.00 0.00 H new ATOM 0 HB2 ARG A 41 32.979 -2.135 -11.359 1.00 0.00 H new ATOM 0 HB3 ARG A 41 32.841 -0.394 -11.207 1.00 0.00 H new ATOM 0 HG2 ARG A 41 35.202 -0.059 -11.629 1.00 0.00 H new ATOM 0 HG3 ARG A 41 35.570 -1.753 -11.373 1.00 0.00 H new ATOM 0 HD2 ARG A 41 33.582 -1.089 -13.547 1.00 0.00 H new ATOM 0 HD3 ARG A 41 35.265 -0.711 -13.859 1.00 0.00 H new ATOM 0 HE ARG A 41 34.097 -3.447 -13.617 1.00 0.00 H new ATOM 0 HH11 ARG A 41 36.196 -2.456 -15.619 1.00 0.00 H new ATOM 0 HH12 ARG A 41 37.643 -3.287 -15.040 1.00 0.00 H new ATOM 0 HH21 ARG A 41 36.244 -4.056 -11.923 1.00 0.00 H new ATOM 0 HH22 ARG A 41 37.670 -4.190 -12.956 1.00 0.00 H new ATOM 94 N LEU A 42 31.547 -1.717 -8.429 1.00 0.00 N ATOM 95 CA LEU A 42 30.371 -1.292 -7.629 1.00 0.00 C ATOM 96 C LEU A 42 30.840 -1.000 -6.219 1.00 0.00 C ATOM 97 O LEU A 42 30.523 0.017 -5.656 1.00 0.00 O ATOM 98 CB LEU A 42 29.397 -2.472 -7.689 1.00 0.00 C ATOM 99 CG LEU A 42 29.166 -3.217 -6.366 1.00 0.00 C ATOM 100 CD1 LEU A 42 27.725 -3.614 -6.358 1.00 0.00 C ATOM 101 CD2 LEU A 42 30.005 -4.491 -6.350 1.00 0.00 C ATOM 0 H LEU A 42 31.524 -2.689 -8.736 1.00 0.00 H new ATOM 0 HA LEU A 42 29.884 -0.389 -7.998 1.00 0.00 H new ATOM 0 HB2 LEU A 42 28.436 -2.107 -8.051 1.00 0.00 H new ATOM 0 HB3 LEU A 42 29.765 -3.185 -8.426 1.00 0.00 H new ATOM 0 HG LEU A 42 29.432 -2.595 -5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 42 27.501 -4.150 -5.436 1.00 0.00 H new ATOM 0 HD12 LEU A 42 27.102 -2.722 -6.420 1.00 0.00 H new ATOM 0 HD13 LEU A 42 27.521 -4.259 -7.212 1.00 0.00 H new ATOM 0 HD21 LEU A 42 29.843 -5.022 -5.412 1.00 0.00 H new ATOM 0 HD22 LEU A 42 29.713 -5.130 -7.183 1.00 0.00 H new ATOM 0 HD23 LEU A 42 31.060 -4.233 -6.443 1.00 0.00 H new ATOM 113 N ILE A 43 31.604 -1.911 -5.678 1.00 0.00 N ATOM 114 CA ILE A 43 32.171 -1.770 -4.305 1.00 0.00 C ATOM 115 C ILE A 43 32.882 -0.410 -4.211 1.00 0.00 C ATOM 116 O ILE A 43 32.595 0.384 -3.335 1.00 0.00 O ATOM 117 CB ILE A 43 33.198 -2.893 -4.051 1.00 0.00 C ATOM 118 CG1 ILE A 43 32.587 -4.282 -4.300 1.00 0.00 C ATOM 119 CG2 ILE A 43 33.658 -2.828 -2.613 1.00 0.00 C ATOM 120 CD1 ILE A 43 33.690 -5.338 -4.259 1.00 0.00 C ATOM 0 H ILE A 43 31.867 -2.777 -6.148 1.00 0.00 H new ATOM 0 HA ILE A 43 31.374 -1.836 -3.565 1.00 0.00 H new ATOM 0 HB ILE A 43 34.032 -2.748 -4.738 1.00 0.00 H new ATOM 0 HG12 ILE A 43 31.832 -4.500 -3.545 1.00 0.00 H new ATOM 0 HG13 ILE A 43 32.085 -4.302 -5.267 1.00 0.00 H new ATOM 0 HG21 ILE A 43 34.384 -3.619 -2.427 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.120 -1.859 -2.422 1.00 0.00 H new ATOM 0 HG23 ILE A 43 32.802 -2.958 -1.951 1.00 0.00 H new ATOM 0 HD11 ILE A 43 33.258 -6.323 -4.435 1.00 0.00 H new ATOM 0 HD12 ILE A 43 34.429 -5.123 -5.031 1.00 0.00 H new ATOM 0 HD13 ILE A 43 34.172 -5.323 -3.281 1.00 0.00 H new ATOM 132 N ASP A 44 33.783 -0.141 -5.141 1.00 0.00 N ATOM 133 CA ASP A 44 34.515 1.171 -5.151 1.00 0.00 C ATOM 134 C ASP A 44 33.557 2.350 -5.438 1.00 0.00 C ATOM 135 O ASP A 44 33.800 3.470 -5.021 1.00 0.00 O ATOM 136 CB ASP A 44 35.589 1.126 -6.236 1.00 0.00 C ATOM 137 CG ASP A 44 36.555 2.299 -6.066 1.00 0.00 C ATOM 138 OD1 ASP A 44 36.270 3.357 -6.612 1.00 0.00 O ATOM 139 OD2 ASP A 44 37.560 2.121 -5.396 1.00 0.00 O ATOM 0 H ASP A 44 34.040 -0.779 -5.894 1.00 0.00 H new ATOM 0 HA ASP A 44 34.961 1.326 -4.169 1.00 0.00 H new ATOM 0 HB2 ASP A 44 36.135 0.184 -6.180 1.00 0.00 H new ATOM 0 HB3 ASP A 44 35.124 1.167 -7.221 1.00 0.00 H new ATOM 144 N ARG A 45 32.494 2.099 -6.166 1.00 0.00 N ATOM 145 CA ARG A 45 31.496 3.150 -6.523 1.00 0.00 C ATOM 146 C ARG A 45 30.595 3.419 -5.305 1.00 0.00 C ATOM 147 O ARG A 45 30.604 4.501 -4.731 1.00 0.00 O ATOM 148 CB ARG A 45 30.648 2.594 -7.682 1.00 0.00 C ATOM 149 CG ARG A 45 31.354 2.806 -9.016 1.00 0.00 C ATOM 150 CD ARG A 45 31.597 4.294 -9.293 1.00 0.00 C ATOM 151 NE ARG A 45 33.066 4.578 -9.206 1.00 0.00 N ATOM 152 CZ ARG A 45 33.500 5.530 -8.434 1.00 0.00 C ATOM 153 NH1 ARG A 45 33.219 6.764 -8.730 1.00 0.00 N ATOM 154 NH2 ARG A 45 34.236 5.251 -7.383 1.00 0.00 N ATOM 0 H ARG A 45 32.273 1.175 -6.538 1.00 0.00 H new ATOM 0 HA ARG A 45 31.984 4.080 -6.814 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.464 1.531 -7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 45 29.676 3.087 -7.697 1.00 0.00 H new ATOM 0 HG2 ARG A 45 32.306 2.275 -9.013 1.00 0.00 H new ATOM 0 HG3 ARG A 45 30.753 2.379 -9.819 1.00 0.00 H new ATOM 0 HD2 ARG A 45 31.221 4.558 -10.281 1.00 0.00 H new ATOM 0 HD3 ARG A 45 31.053 4.904 -8.572 1.00 0.00 H new ATOM 0 HE ARG A 45 33.726 4.024 -9.753 1.00 0.00 H new ATOM 0 HH11 ARG A 45 32.664 6.976 -9.559 1.00 0.00 H new ATOM 0 HH12 ARG A 45 33.553 7.520 -8.133 1.00 0.00 H new ATOM 0 HH21 ARG A 45 34.471 4.282 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 45 34.573 6.003 -6.782 1.00 0.00 H new ATOM 168 N ILE A 46 29.841 2.410 -4.920 1.00 0.00 N ATOM 169 CA ILE A 46 28.917 2.484 -3.753 1.00 0.00 C ATOM 170 C ILE A 46 29.670 2.937 -2.479 1.00 0.00 C ATOM 171 O ILE A 46 29.056 3.511 -1.597 1.00 0.00 O ATOM 172 CB ILE A 46 28.256 1.098 -3.591 1.00 0.00 C ATOM 173 CG1 ILE A 46 26.979 1.086 -4.432 1.00 0.00 C ATOM 174 CG2 ILE A 46 27.888 0.800 -2.137 1.00 0.00 C ATOM 175 CD1 ILE A 46 27.326 1.091 -5.924 1.00 0.00 C ATOM 0 H ILE A 46 29.835 1.506 -5.392 1.00 0.00 H new ATOM 0 HA ILE A 46 28.142 3.232 -3.919 1.00 0.00 H new ATOM 0 HB ILE A 46 28.966 0.337 -3.915 1.00 0.00 H new ATOM 0 HG12 ILE A 46 26.386 0.203 -4.192 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.368 1.956 -4.191 1.00 0.00 H new ATOM 0 HG21 ILE A 46 27.426 -0.185 -2.073 1.00 0.00 H new ATOM 0 HG22 ILE A 46 28.788 0.819 -1.523 1.00 0.00 H new ATOM 0 HG23 ILE A 46 27.187 1.553 -1.777 1.00 0.00 H new ATOM 0 HD11 ILE A 46 26.408 1.082 -6.511 1.00 0.00 H new ATOM 0 HD12 ILE A 46 27.900 1.987 -6.161 1.00 0.00 H new ATOM 0 HD13 ILE A 46 27.918 0.207 -6.163 1.00 0.00 H new ATOM 187 N THR A 47 30.974 2.703 -2.370 1.00 0.00 N ATOM 188 CA THR A 47 31.722 3.154 -1.145 1.00 0.00 C ATOM 189 C THR A 47 31.701 4.701 -1.056 1.00 0.00 C ATOM 190 O THR A 47 31.598 5.243 0.029 1.00 0.00 O ATOM 191 CB THR A 47 33.147 2.573 -1.195 1.00 0.00 C ATOM 192 OG1 THR A 47 33.623 2.298 0.120 1.00 0.00 O ATOM 193 CG2 THR A 47 34.125 3.499 -1.929 1.00 0.00 C ATOM 0 H THR A 47 31.539 2.225 -3.071 1.00 0.00 H new ATOM 0 HA THR A 47 31.245 2.785 -0.237 1.00 0.00 H new ATOM 0 HB THR A 47 33.093 1.641 -1.758 1.00 0.00 H new ATOM 0 HG1 THR A 47 33.412 3.052 0.709 1.00 0.00 H new ATOM 0 HG21 THR A 47 35.117 3.047 -1.938 1.00 0.00 H new ATOM 0 HG22 THR A 47 33.785 3.649 -2.954 1.00 0.00 H new ATOM 0 HG23 THR A 47 34.170 4.460 -1.417 1.00 0.00 H new ATOM 201 N GLU A 48 31.747 5.405 -2.191 1.00 0.00 N ATOM 202 CA GLU A 48 31.663 6.915 -2.177 1.00 0.00 C ATOM 203 C GLU A 48 30.190 7.344 -2.376 1.00 0.00 C ATOM 204 O GLU A 48 29.812 8.436 -1.981 1.00 0.00 O ATOM 205 CB GLU A 48 32.573 7.525 -3.254 1.00 0.00 C ATOM 206 CG GLU A 48 32.150 7.075 -4.655 1.00 0.00 C ATOM 207 CD GLU A 48 32.705 8.068 -5.682 1.00 0.00 C ATOM 208 OE1 GLU A 48 32.025 9.049 -5.955 1.00 0.00 O ATOM 209 OE2 GLU A 48 33.793 7.834 -6.181 1.00 0.00 O ATOM 0 H GLU A 48 31.839 4.992 -3.119 1.00 0.00 H new ATOM 0 HA GLU A 48 32.012 7.287 -1.214 1.00 0.00 H new ATOM 0 HB2 GLU A 48 32.536 8.613 -3.192 1.00 0.00 H new ATOM 0 HB3 GLU A 48 33.606 7.230 -3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 48 32.526 6.072 -4.859 1.00 0.00 H new ATOM 0 HG3 GLU A 48 31.063 7.028 -4.724 1.00 0.00 H new ATOM 216 N ARG A 49 29.341 6.477 -2.925 1.00 0.00 N ATOM 217 CA ARG A 49 27.892 6.796 -3.054 1.00 0.00 C ATOM 218 C ARG A 49 27.331 6.741 -1.634 1.00 0.00 C ATOM 219 O ARG A 49 26.682 7.672 -1.184 1.00 0.00 O ATOM 220 CB ARG A 49 27.227 5.750 -3.937 1.00 0.00 C ATOM 221 CG ARG A 49 27.872 5.785 -5.322 1.00 0.00 C ATOM 222 CD ARG A 49 27.145 6.801 -6.214 1.00 0.00 C ATOM 223 NE ARG A 49 27.543 8.207 -5.834 1.00 0.00 N ATOM 224 CZ ARG A 49 28.794 8.606 -5.918 1.00 0.00 C ATOM 225 NH1 ARG A 49 29.432 8.547 -7.062 1.00 0.00 N ATOM 226 NH2 ARG A 49 29.401 9.103 -4.867 1.00 0.00 N ATOM 0 H ARG A 49 29.609 5.561 -3.286 1.00 0.00 H new ATOM 0 HA ARG A 49 27.716 7.771 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 49 27.337 4.760 -3.495 1.00 0.00 H new ATOM 0 HB3 ARG A 49 26.158 5.947 -4.015 1.00 0.00 H new ATOM 0 HG2 ARG A 49 28.925 6.053 -5.235 1.00 0.00 H new ATOM 0 HG3 ARG A 49 27.831 4.795 -5.776 1.00 0.00 H new ATOM 0 HD2 ARG A 49 27.388 6.617 -7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 49 26.067 6.680 -6.111 1.00 0.00 H new ATOM 0 HE ARG A 49 26.830 8.859 -5.507 1.00 0.00 H new ATOM 0 HH11 ARG A 49 28.959 8.191 -7.892 1.00 0.00 H new ATOM 0 HH12 ARG A 49 30.402 8.858 -7.122 1.00 0.00 H new ATOM 0 HH21 ARG A 49 28.903 9.181 -3.980 1.00 0.00 H new ATOM 0 HH22 ARG A 49 30.371 9.411 -4.936 1.00 0.00 H new ATOM 240 N ALA A 50 27.668 5.686 -0.895 1.00 0.00 N ATOM 241 CA ALA A 50 27.264 5.594 0.537 1.00 0.00 C ATOM 242 C ALA A 50 28.148 6.574 1.329 1.00 0.00 C ATOM 243 O ALA A 50 27.699 7.184 2.278 1.00 0.00 O ATOM 244 CB ALA A 50 27.500 4.168 1.041 1.00 0.00 C ATOM 0 H ALA A 50 28.207 4.891 -1.239 1.00 0.00 H new ATOM 0 HA ALA A 50 26.209 5.840 0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 50 27.205 4.099 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 50 26.907 3.470 0.450 1.00 0.00 H new ATOM 0 HB3 ALA A 50 28.557 3.918 0.944 1.00 0.00 H new ATOM 250 N GLU A 51 29.392 6.718 0.884 1.00 0.00 N ATOM 251 CA GLU A 51 30.428 7.623 1.448 1.00 0.00 C ATOM 252 C GLU A 51 30.791 7.358 2.929 1.00 0.00 C ATOM 253 O GLU A 51 31.970 7.356 3.235 1.00 0.00 O ATOM 254 CB GLU A 51 30.063 9.062 1.115 1.00 0.00 C ATOM 255 CG GLU A 51 29.260 9.745 2.230 1.00 0.00 C ATOM 256 CD GLU A 51 29.358 11.264 2.082 1.00 0.00 C ATOM 257 OE1 GLU A 51 30.380 11.809 2.465 1.00 0.00 O ATOM 258 OE2 GLU A 51 28.412 11.856 1.588 1.00 0.00 O ATOM 0 H GLU A 51 29.737 6.189 0.083 1.00 0.00 H new ATOM 0 HA GLU A 51 31.378 7.399 0.963 1.00 0.00 H new ATOM 0 HB2 GLU A 51 30.975 9.630 0.930 1.00 0.00 H new ATOM 0 HB3 GLU A 51 29.483 9.081 0.192 1.00 0.00 H new ATOM 0 HG2 GLU A 51 28.217 9.432 2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 51 29.641 9.440 3.205 1.00 0.00 H new ATOM 265 N ASP A 52 29.846 7.095 3.840 1.00 0.00 N ATOM 266 CA ASP A 52 30.228 6.776 5.277 1.00 0.00 C ATOM 267 C ASP A 52 31.260 5.623 5.264 1.00 0.00 C ATOM 268 O ASP A 52 32.221 5.630 6.026 1.00 0.00 O ATOM 269 CB ASP A 52 28.990 6.349 6.075 1.00 0.00 C ATOM 270 CG ASP A 52 29.344 6.268 7.563 1.00 0.00 C ATOM 271 OD1 ASP A 52 29.840 5.232 7.984 1.00 0.00 O ATOM 272 OD2 ASP A 52 29.116 7.246 8.255 1.00 0.00 O ATOM 0 H ASP A 52 28.844 7.089 3.649 1.00 0.00 H new ATOM 0 HA ASP A 52 30.654 7.662 5.748 1.00 0.00 H new ATOM 0 HB2 ASP A 52 28.181 7.063 5.921 1.00 0.00 H new ATOM 0 HB3 ASP A 52 28.633 5.382 5.722 1.00 0.00 H new ATOM 277 N SER A 53 31.093 4.674 4.345 1.00 0.00 N ATOM 278 CA SER A 53 32.076 3.565 4.196 1.00 0.00 C ATOM 279 C SER A 53 33.214 4.133 3.324 1.00 0.00 C ATOM 280 O SER A 53 33.272 3.917 2.121 1.00 0.00 O ATOM 281 CB SER A 53 31.412 2.347 3.510 1.00 0.00 C ATOM 282 OG SER A 53 31.486 1.206 4.368 1.00 0.00 O ATOM 0 H SER A 53 30.307 4.636 3.696 1.00 0.00 H new ATOM 0 HA SER A 53 32.449 3.219 5.160 1.00 0.00 H new ATOM 0 HB2 SER A 53 30.371 2.572 3.278 1.00 0.00 H new ATOM 0 HB3 SER A 53 31.910 2.135 2.564 1.00 0.00 H new ATOM 0 HG SER A 53 32.411 0.884 4.405 1.00 0.00 H new ATOM 288 N GLY A 54 34.089 4.902 3.932 1.00 0.00 N ATOM 289 CA GLY A 54 35.225 5.543 3.184 1.00 0.00 C ATOM 290 C GLY A 54 35.547 6.887 3.836 1.00 0.00 C ATOM 291 O GLY A 54 36.657 7.103 4.287 1.00 0.00 O ATOM 0 H GLY A 54 34.065 5.116 4.929 1.00 0.00 H new ATOM 0 HA2 GLY A 54 36.102 4.895 3.201 1.00 0.00 H new ATOM 0 HA3 GLY A 54 34.955 5.686 2.138 1.00 0.00 H new ATOM 295 N ASN A 55 34.567 7.773 3.910 1.00 0.00 N ATOM 296 CA ASN A 55 34.768 9.111 4.565 1.00 0.00 C ATOM 297 C ASN A 55 35.151 8.906 6.051 1.00 0.00 C ATOM 298 O ASN A 55 35.830 9.746 6.619 1.00 0.00 O ATOM 299 CB ASN A 55 33.464 9.927 4.449 1.00 0.00 C ATOM 300 CG ASN A 55 33.626 11.302 5.085 1.00 0.00 C ATOM 301 OD1 ASN A 55 34.251 12.180 4.531 1.00 0.00 O ATOM 302 ND2 ASN A 55 33.080 11.521 6.243 1.00 0.00 N ATOM 0 H ASN A 55 33.629 7.620 3.539 1.00 0.00 H new ATOM 0 HA ASN A 55 35.573 9.654 4.071 1.00 0.00 H new ATOM 0 HB2 ASN A 55 33.191 10.037 3.399 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.650 9.390 4.936 1.00 0.00 H new ATOM 0 HD21 ASN A 55 33.177 12.434 6.688 1.00 0.00 H new ATOM 0 HD22 ASN A 55 32.554 10.780 6.707 1.00 0.00 H new ATOM 309 N GLU A 56 34.745 7.790 6.677 1.00 0.00 N ATOM 310 CA GLU A 56 35.119 7.514 8.117 1.00 0.00 C ATOM 311 C GLU A 56 36.667 7.571 8.269 1.00 0.00 C ATOM 312 O GLU A 56 37.176 8.083 9.255 1.00 0.00 O ATOM 313 CB GLU A 56 34.530 6.137 8.545 1.00 0.00 C ATOM 314 CG GLU A 56 35.506 4.964 8.316 1.00 0.00 C ATOM 315 CD GLU A 56 35.372 4.461 6.882 1.00 0.00 C ATOM 316 OE1 GLU A 56 34.442 3.718 6.618 1.00 0.00 O ATOM 317 OE2 GLU A 56 36.194 4.817 6.054 1.00 0.00 O ATOM 0 H GLU A 56 34.172 7.067 6.242 1.00 0.00 H new ATOM 0 HA GLU A 56 34.698 8.272 8.777 1.00 0.00 H new ATOM 0 HB2 GLU A 56 34.260 6.176 9.600 1.00 0.00 H new ATOM 0 HB3 GLU A 56 33.612 5.952 7.987 1.00 0.00 H new ATOM 0 HG2 GLU A 56 36.530 5.287 8.505 1.00 0.00 H new ATOM 0 HG3 GLU A 56 35.292 4.157 9.017 1.00 0.00 H new ATOM 324 N SER A 57 37.398 7.085 7.268 1.00 0.00 N ATOM 325 CA SER A 57 38.898 7.137 7.291 1.00 0.00 C ATOM 326 C SER A 57 39.318 8.312 6.397 1.00 0.00 C ATOM 327 O SER A 57 39.891 9.266 6.887 1.00 0.00 O ATOM 328 CB SER A 57 39.523 5.811 6.784 1.00 0.00 C ATOM 329 OG SER A 57 38.747 4.695 7.221 1.00 0.00 O ATOM 0 H SER A 57 37.004 6.652 6.433 1.00 0.00 H new ATOM 0 HA SER A 57 39.254 7.274 8.312 1.00 0.00 H new ATOM 0 HB2 SER A 57 39.577 5.820 5.695 1.00 0.00 H new ATOM 0 HB3 SER A 57 40.544 5.719 7.153 1.00 0.00 H new ATOM 0 HG SER A 57 37.891 4.684 6.743 1.00 0.00 H new ATOM 335 N GLU A 58 38.969 8.233 5.104 1.00 0.00 N ATOM 336 CA GLU A 58 39.238 9.310 4.041 1.00 0.00 C ATOM 337 C GLU A 58 39.461 8.622 2.665 1.00 0.00 C ATOM 338 O GLU A 58 40.459 8.847 1.988 1.00 0.00 O ATOM 339 CB GLU A 58 40.451 10.215 4.373 1.00 0.00 C ATOM 340 CG GLU A 58 39.961 11.551 4.947 1.00 0.00 C ATOM 341 CD GLU A 58 39.419 12.432 3.822 1.00 0.00 C ATOM 342 OE1 GLU A 58 40.210 13.138 3.218 1.00 0.00 O ATOM 343 OE2 GLU A 58 38.225 12.384 3.582 1.00 0.00 O ATOM 0 H GLU A 58 38.482 7.421 4.724 1.00 0.00 H new ATOM 0 HA GLU A 58 38.364 9.961 4.017 1.00 0.00 H new ATOM 0 HB2 GLU A 58 41.102 9.717 5.091 1.00 0.00 H new ATOM 0 HB3 GLU A 58 41.043 10.390 3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 58 39.183 11.374 5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 58 40.779 12.060 5.457 1.00 0.00 H new ATOM 350 N GLY A 59 38.529 7.781 2.251 1.00 0.00 N ATOM 351 CA GLY A 59 38.656 7.070 0.936 1.00 0.00 C ATOM 352 C GLY A 59 39.586 5.849 1.038 1.00 0.00 C ATOM 353 O GLY A 59 40.073 5.381 0.019 1.00 0.00 O ATOM 0 H GLY A 59 37.683 7.559 2.775 1.00 0.00 H new ATOM 0 HA2 GLY A 59 37.670 6.750 0.599 1.00 0.00 H new ATOM 0 HA3 GLY A 59 39.041 7.760 0.185 1.00 0.00 H new ATOM 357 N ASP A 60 39.804 5.299 2.231 1.00 0.00 N ATOM 358 CA ASP A 60 40.665 4.073 2.362 1.00 0.00 C ATOM 359 C ASP A 60 40.007 2.927 1.567 1.00 0.00 C ATOM 360 O ASP A 60 40.674 2.149 0.917 1.00 0.00 O ATOM 361 CB ASP A 60 40.843 3.705 3.863 1.00 0.00 C ATOM 362 CG ASP A 60 39.545 3.177 4.521 1.00 0.00 C ATOM 363 OD1 ASP A 60 38.508 3.839 4.433 1.00 0.00 O ATOM 364 OD2 ASP A 60 39.620 2.121 5.113 1.00 0.00 O ATOM 0 H ASP A 60 39.421 5.651 3.108 1.00 0.00 H new ATOM 0 HA ASP A 60 41.659 4.258 1.955 1.00 0.00 H new ATOM 0 HB2 ASP A 60 41.622 2.949 3.955 1.00 0.00 H new ATOM 0 HB3 ASP A 60 41.187 4.585 4.408 1.00 0.00 H new ATOM 369 N GLN A 61 38.697 2.865 1.611 1.00 0.00 N ATOM 370 CA GLN A 61 37.917 1.843 0.865 1.00 0.00 C ATOM 371 C GLN A 61 38.022 2.065 -0.663 1.00 0.00 C ATOM 372 O GLN A 61 37.844 1.134 -1.430 1.00 0.00 O ATOM 373 CB GLN A 61 36.468 1.985 1.319 1.00 0.00 C ATOM 374 CG GLN A 61 36.225 0.991 2.442 1.00 0.00 C ATOM 375 CD GLN A 61 35.367 1.627 3.526 1.00 0.00 C ATOM 376 OE1 GLN A 61 34.213 1.289 3.690 1.00 0.00 O ATOM 377 NE2 GLN A 61 35.890 2.536 4.288 1.00 0.00 N ATOM 0 H GLN A 61 38.122 3.508 2.156 1.00 0.00 H new ATOM 0 HA GLN A 61 38.303 0.844 1.068 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.275 3.001 1.662 1.00 0.00 H new ATOM 0 HB3 GLN A 61 35.789 1.794 0.488 1.00 0.00 H new ATOM 0 HG2 GLN A 61 35.730 0.102 2.051 1.00 0.00 H new ATOM 0 HG3 GLN A 61 37.176 0.667 2.864 1.00 0.00 H new ATOM 0 HE21 GLN A 61 36.860 2.820 4.151 1.00 0.00 H new ATOM 0 HE22 GLN A 61 35.332 2.967 5.025 1.00 0.00 H new ATOM 386 N GLU A 62 38.307 3.282 -1.102 1.00 0.00 N ATOM 387 CA GLU A 62 38.428 3.581 -2.560 1.00 0.00 C ATOM 388 C GLU A 62 39.891 3.400 -3.012 1.00 0.00 C ATOM 389 O GLU A 62 40.138 2.844 -4.068 1.00 0.00 O ATOM 390 CB GLU A 62 37.967 5.031 -2.800 1.00 0.00 C ATOM 391 CG GLU A 62 38.030 5.374 -4.294 1.00 0.00 C ATOM 392 CD GLU A 62 36.949 6.402 -4.631 1.00 0.00 C ATOM 393 OE1 GLU A 62 37.094 7.541 -4.211 1.00 0.00 O ATOM 394 OE2 GLU A 62 35.997 6.031 -5.303 1.00 0.00 O ATOM 0 H GLU A 62 38.461 4.085 -0.493 1.00 0.00 H new ATOM 0 HA GLU A 62 37.805 2.898 -3.138 1.00 0.00 H new ATOM 0 HB2 GLU A 62 36.949 5.160 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 62 38.598 5.718 -2.236 1.00 0.00 H new ATOM 0 HG2 GLU A 62 39.014 5.770 -4.545 1.00 0.00 H new ATOM 0 HG3 GLU A 62 37.888 4.473 -4.891 1.00 0.00 H new ATOM 401 N GLU A 63 40.854 3.879 -2.233 1.00 0.00 N ATOM 402 CA GLU A 63 42.302 3.752 -2.628 1.00 0.00 C ATOM 403 C GLU A 63 42.901 2.395 -2.188 1.00 0.00 C ATOM 404 O GLU A 63 43.726 1.842 -2.897 1.00 0.00 O ATOM 405 CB GLU A 63 43.104 4.895 -1.991 1.00 0.00 C ATOM 406 CG GLU A 63 44.483 4.991 -2.657 1.00 0.00 C ATOM 407 CD GLU A 63 45.225 6.217 -2.120 1.00 0.00 C ATOM 408 OE1 GLU A 63 44.879 7.314 -2.524 1.00 0.00 O ATOM 409 OE2 GLU A 63 46.123 6.037 -1.314 1.00 0.00 O ATOM 0 H GLU A 63 40.693 4.351 -1.343 1.00 0.00 H new ATOM 0 HA GLU A 63 42.360 3.806 -3.715 1.00 0.00 H new ATOM 0 HB2 GLU A 63 42.567 5.837 -2.106 1.00 0.00 H new ATOM 0 HB3 GLU A 63 43.217 4.721 -0.921 1.00 0.00 H new ATOM 0 HG2 GLU A 63 45.059 4.088 -2.457 1.00 0.00 H new ATOM 0 HG3 GLU A 63 44.372 5.065 -3.739 1.00 0.00 H new ATOM 416 N LEU A 64 42.516 1.866 -1.031 1.00 0.00 N ATOM 417 CA LEU A 64 43.080 0.556 -0.543 1.00 0.00 C ATOM 418 C LEU A 64 42.039 -0.573 -0.709 1.00 0.00 C ATOM 419 O LEU A 64 42.292 -1.527 -1.423 1.00 0.00 O ATOM 420 CB LEU A 64 43.468 0.685 0.947 1.00 0.00 C ATOM 421 CG LEU A 64 44.986 0.898 1.112 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.763 -0.280 0.507 1.00 0.00 C ATOM 423 CD2 LEU A 64 45.414 2.199 0.421 1.00 0.00 C ATOM 0 H LEU A 64 41.832 2.293 -0.406 1.00 0.00 H new ATOM 0 HA LEU A 64 43.963 0.311 -1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 64 42.930 1.521 1.394 1.00 0.00 H new ATOM 0 HB3 LEU A 64 43.164 -0.214 1.484 1.00 0.00 H new ATOM 0 HG LEU A 64 45.209 0.962 2.177 1.00 0.00 H new ATOM 0 HD11 LEU A 64 46.833 -0.113 0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 64 45.478 -1.202 1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 64 45.531 -0.362 -0.555 1.00 0.00 H new ATOM 0 HD21 LEU A 64 46.488 2.340 0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 64 45.174 2.143 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 64 44.884 3.040 0.869 1.00 0.00 H new ATOM 435 N SER A 65 40.879 -0.453 -0.054 1.00 0.00 N ATOM 436 CA SER A 65 39.764 -1.470 -0.127 1.00 0.00 C ATOM 437 C SER A 65 40.127 -2.819 0.558 1.00 0.00 C ATOM 438 O SER A 65 39.354 -3.310 1.365 1.00 0.00 O ATOM 439 CB SER A 65 39.397 -1.687 -1.595 1.00 0.00 C ATOM 440 OG SER A 65 38.468 -2.762 -1.716 1.00 0.00 O ATOM 0 H SER A 65 40.663 0.342 0.547 1.00 0.00 H new ATOM 0 HA SER A 65 38.910 -1.077 0.424 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.965 -0.775 -2.008 1.00 0.00 H new ATOM 0 HB3 SER A 65 40.295 -1.905 -2.174 1.00 0.00 H new ATOM 0 HG SER A 65 38.239 -2.891 -2.660 1.00 0.00 H new ATOM 446 N ALA A 66 41.252 -3.426 0.205 1.00 0.00 N ATOM 447 CA ALA A 66 41.668 -4.765 0.770 1.00 0.00 C ATOM 448 C ALA A 66 41.496 -4.875 2.290 1.00 0.00 C ATOM 449 O ALA A 66 40.641 -5.604 2.765 1.00 0.00 O ATOM 450 CB ALA A 66 43.137 -5.025 0.418 1.00 0.00 C ATOM 0 H ALA A 66 41.913 -3.037 -0.468 1.00 0.00 H new ATOM 0 HA ALA A 66 41.009 -5.509 0.322 1.00 0.00 H new ATOM 0 HB1 ALA A 66 43.443 -5.990 0.823 1.00 0.00 H new ATOM 0 HB2 ALA A 66 43.256 -5.032 -0.665 1.00 0.00 H new ATOM 0 HB3 ALA A 66 43.758 -4.238 0.846 1.00 0.00 H new ATOM 456 N LEU A 67 42.337 -4.205 3.038 1.00 0.00 N ATOM 457 CA LEU A 67 42.285 -4.298 4.536 1.00 0.00 C ATOM 458 C LEU A 67 40.986 -3.681 5.067 1.00 0.00 C ATOM 459 O LEU A 67 40.060 -4.406 5.380 1.00 0.00 O ATOM 460 CB LEU A 67 43.544 -3.663 5.209 1.00 0.00 C ATOM 461 CG LEU A 67 44.143 -2.498 4.385 1.00 0.00 C ATOM 462 CD1 LEU A 67 44.561 -1.374 5.319 1.00 0.00 C ATOM 463 CD2 LEU A 67 45.373 -2.988 3.609 1.00 0.00 C ATOM 0 H LEU A 67 43.066 -3.591 2.674 1.00 0.00 H new ATOM 0 HA LEU A 67 42.293 -5.355 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 67 43.275 -3.300 6.201 1.00 0.00 H new ATOM 0 HB3 LEU A 67 44.304 -4.433 5.346 1.00 0.00 H new ATOM 0 HG LEU A 67 43.390 -2.135 3.685 1.00 0.00 H new ATOM 0 HD11 LEU A 67 44.983 -0.555 4.737 1.00 0.00 H new ATOM 0 HD12 LEU A 67 43.691 -1.017 5.871 1.00 0.00 H new ATOM 0 HD13 LEU A 67 45.309 -1.743 6.020 1.00 0.00 H new ATOM 0 HD21 LEU A 67 45.791 -2.164 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 67 46.122 -3.356 4.310 1.00 0.00 H new ATOM 0 HD23 LEU A 67 45.081 -3.793 2.935 1.00 0.00 H new ATOM 475 N VAL A 68 40.926 -2.362 5.151 1.00 0.00 N ATOM 476 CA VAL A 68 39.707 -1.593 5.655 1.00 0.00 C ATOM 477 C VAL A 68 38.922 -2.427 6.710 1.00 0.00 C ATOM 478 O VAL A 68 37.790 -2.824 6.510 1.00 0.00 O ATOM 479 CB VAL A 68 38.822 -1.229 4.449 1.00 0.00 C ATOM 480 CG1 VAL A 68 37.612 -0.406 4.915 1.00 0.00 C ATOM 481 CG2 VAL A 68 39.641 -0.409 3.440 1.00 0.00 C ATOM 0 H VAL A 68 41.701 -1.757 4.881 1.00 0.00 H new ATOM 0 HA VAL A 68 40.027 -0.677 6.152 1.00 0.00 H new ATOM 0 HB VAL A 68 38.470 -2.146 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 68 36.991 -0.153 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 68 37.027 -0.990 5.626 1.00 0.00 H new ATOM 0 HG13 VAL A 68 37.958 0.509 5.395 1.00 0.00 H new ATOM 0 HG21 VAL A 68 39.014 -0.152 2.586 1.00 0.00 H new ATOM 0 HG22 VAL A 68 39.997 0.504 3.917 1.00 0.00 H new ATOM 0 HG23 VAL A 68 40.493 -0.997 3.100 1.00 0.00 H new ATOM 491 N GLU A 69 39.567 -2.735 7.810 1.00 0.00 N ATOM 492 CA GLU A 69 38.953 -3.615 8.899 1.00 0.00 C ATOM 493 C GLU A 69 37.772 -2.993 9.712 1.00 0.00 C ATOM 494 O GLU A 69 37.580 -3.342 10.874 1.00 0.00 O ATOM 495 CB GLU A 69 40.058 -3.992 9.885 1.00 0.00 C ATOM 496 CG GLU A 69 40.646 -2.717 10.526 1.00 0.00 C ATOM 497 CD GLU A 69 42.085 -2.508 10.055 1.00 0.00 C ATOM 498 OE1 GLU A 69 42.255 -2.142 8.903 1.00 0.00 O ATOM 499 OE2 GLU A 69 42.988 -2.716 10.849 1.00 0.00 O ATOM 0 H GLU A 69 40.513 -2.415 8.018 1.00 0.00 H new ATOM 0 HA GLU A 69 38.522 -4.465 8.369 1.00 0.00 H new ATOM 0 HB2 GLU A 69 39.659 -4.648 10.659 1.00 0.00 H new ATOM 0 HB3 GLU A 69 40.843 -4.546 9.371 1.00 0.00 H new ATOM 0 HG2 GLU A 69 40.038 -1.853 10.258 1.00 0.00 H new ATOM 0 HG3 GLU A 69 40.619 -2.801 11.612 1.00 0.00 H new ATOM 506 N ARG A 70 36.956 -2.166 9.122 1.00 0.00 N ATOM 507 CA ARG A 70 35.749 -1.621 9.843 1.00 0.00 C ATOM 508 C ARG A 70 34.730 -2.769 9.831 1.00 0.00 C ATOM 509 O ARG A 70 33.828 -2.804 9.013 1.00 0.00 O ATOM 510 CB ARG A 70 35.180 -0.395 9.099 1.00 0.00 C ATOM 511 CG ARG A 70 34.573 0.589 10.114 1.00 0.00 C ATOM 512 CD ARG A 70 33.961 1.795 9.378 1.00 0.00 C ATOM 513 NE ARG A 70 32.460 1.652 9.278 1.00 0.00 N ATOM 514 CZ ARG A 70 31.706 2.681 8.925 1.00 0.00 C ATOM 515 NH1 ARG A 70 32.048 3.458 7.932 1.00 0.00 N ATOM 516 NH2 ARG A 70 30.595 2.925 9.563 1.00 0.00 N ATOM 0 H ARG A 70 37.066 -1.836 8.163 1.00 0.00 H new ATOM 0 HA ARG A 70 35.991 -1.293 10.854 1.00 0.00 H new ATOM 0 HB2 ARG A 70 35.969 0.096 8.529 1.00 0.00 H new ATOM 0 HB3 ARG A 70 34.420 -0.711 8.384 1.00 0.00 H new ATOM 0 HG2 ARG A 70 33.808 0.087 10.706 1.00 0.00 H new ATOM 0 HG3 ARG A 70 35.342 0.928 10.808 1.00 0.00 H new ATOM 0 HD2 ARG A 70 34.210 2.715 9.907 1.00 0.00 H new ATOM 0 HD3 ARG A 70 34.391 1.875 8.380 1.00 0.00 H new ATOM 0 HE ARG A 70 32.024 0.754 9.485 1.00 0.00 H new ATOM 0 HH11 ARG A 70 32.908 3.276 7.415 1.00 0.00 H new ATOM 0 HH12 ARG A 70 31.455 4.247 7.674 1.00 0.00 H new ATOM 0 HH21 ARG A 70 30.307 2.323 10.334 1.00 0.00 H new ATOM 0 HH22 ARG A 70 30.014 3.718 9.291 1.00 0.00 H new ATOM 530 N GLY A 71 34.935 -3.773 10.660 1.00 0.00 N ATOM 531 CA GLY A 71 34.055 -4.984 10.619 1.00 0.00 C ATOM 532 C GLY A 71 34.685 -5.941 9.600 1.00 0.00 C ATOM 533 O GLY A 71 34.971 -7.084 9.918 1.00 0.00 O ATOM 0 H GLY A 71 35.675 -3.802 11.362 1.00 0.00 H new ATOM 0 HA2 GLY A 71 33.990 -5.451 11.602 1.00 0.00 H new ATOM 0 HA3 GLY A 71 33.040 -4.717 10.325 1.00 0.00 H new ATOM 537 N HIS A 72 34.906 -5.470 8.369 1.00 0.00 N ATOM 538 CA HIS A 72 35.519 -6.332 7.320 1.00 0.00 C ATOM 539 C HIS A 72 36.229 -5.484 6.228 1.00 0.00 C ATOM 540 O HIS A 72 37.435 -5.572 6.103 1.00 0.00 O ATOM 541 CB HIS A 72 34.392 -7.174 6.728 1.00 0.00 C ATOM 542 CG HIS A 72 34.718 -8.631 6.805 1.00 0.00 C ATOM 543 ND1 HIS A 72 35.947 -9.172 6.449 1.00 0.00 N ATOM 544 CD2 HIS A 72 33.955 -9.668 7.212 1.00 0.00 C ATOM 545 CE1 HIS A 72 35.874 -10.501 6.659 1.00 0.00 C ATOM 546 NE2 HIS A 72 34.674 -10.859 7.129 1.00 0.00 N ATOM 0 H HIS A 72 34.681 -4.522 8.066 1.00 0.00 H new ATOM 0 HA HIS A 72 36.291 -6.970 7.750 1.00 0.00 H new ATOM 0 HB2 HIS A 72 33.464 -6.976 7.265 1.00 0.00 H new ATOM 0 HB3 HIS A 72 34.226 -6.889 5.689 1.00 0.00 H new ATOM 0 HD2 HIS A 72 32.934 -9.586 7.553 1.00 0.00 H new ATOM 0 HE1 HIS A 72 36.683 -11.191 6.471 1.00 0.00 H new ATOM 0 HE2 HIS A 72 34.355 -11.797 7.373 1.00 0.00 H new ATOM 554 N LEU A 73 35.474 -4.678 5.465 1.00 0.00 N ATOM 555 CA LEU A 73 36.022 -3.793 4.346 1.00 0.00 C ATOM 556 C LEU A 73 34.849 -3.364 3.406 1.00 0.00 C ATOM 557 O LEU A 73 33.731 -3.787 3.602 1.00 0.00 O ATOM 558 CB LEU A 73 37.111 -4.537 3.509 1.00 0.00 C ATOM 559 CG LEU A 73 36.537 -5.754 2.740 1.00 0.00 C ATOM 560 CD1 LEU A 73 37.452 -6.066 1.552 1.00 0.00 C ATOM 561 CD2 LEU A 73 36.464 -6.994 3.647 1.00 0.00 C ATOM 0 H LEU A 73 34.464 -4.599 5.581 1.00 0.00 H new ATOM 0 HA LEU A 73 36.484 -2.917 4.800 1.00 0.00 H new ATOM 0 HB2 LEU A 73 37.559 -3.841 2.800 1.00 0.00 H new ATOM 0 HB3 LEU A 73 37.908 -4.873 4.172 1.00 0.00 H new ATOM 0 HG LEU A 73 35.531 -5.508 2.401 1.00 0.00 H new ATOM 0 HD11 LEU A 73 37.057 -6.921 1.004 1.00 0.00 H new ATOM 0 HD12 LEU A 73 37.498 -5.201 0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 73 38.453 -6.298 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 73 36.058 -7.834 3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 73 37.464 -7.245 4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 73 35.819 -6.784 4.500 1.00 0.00 H new ATOM 573 N ALA A 74 35.124 -2.587 2.361 1.00 0.00 N ATOM 574 CA ALA A 74 34.058 -2.194 1.355 1.00 0.00 C ATOM 575 C ALA A 74 32.777 -1.552 1.989 1.00 0.00 C ATOM 576 O ALA A 74 32.760 -1.212 3.170 1.00 0.00 O ATOM 577 CB ALA A 74 33.707 -3.489 0.617 1.00 0.00 C ATOM 0 H ALA A 74 36.050 -2.207 2.163 1.00 0.00 H new ATOM 0 HA ALA A 74 34.444 -1.415 0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 74 32.940 -3.286 -0.130 1.00 0.00 H new ATOM 0 HB2 ALA A 74 34.598 -3.880 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 74 33.334 -4.224 1.330 1.00 0.00 H new ATOM 583 N PRO A 75 31.731 -1.407 1.153 1.00 0.00 N ATOM 584 CA PRO A 75 30.442 -0.816 1.656 1.00 0.00 C ATOM 585 C PRO A 75 29.666 -1.676 2.639 1.00 0.00 C ATOM 586 O PRO A 75 28.885 -1.137 3.386 1.00 0.00 O ATOM 587 CB PRO A 75 29.596 -0.597 0.407 1.00 0.00 C ATOM 588 CG PRO A 75 30.194 -1.510 -0.657 1.00 0.00 C ATOM 589 CD PRO A 75 31.684 -1.472 -0.341 1.00 0.00 C ATOM 0 HA PRO A 75 30.674 0.089 2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 75 28.551 -0.844 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.626 0.446 0.091 1.00 0.00 H new ATOM 0 HG2 PRO A 75 29.793 -2.522 -0.593 1.00 0.00 H new ATOM 0 HG3 PRO A 75 29.985 -1.148 -1.664 1.00 0.00 H new ATOM 0 HD2 PRO A 75 32.196 -2.357 -0.719 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.167 -0.606 -0.794 1.00 0.00 H new ATOM 597 N TRP A 76 29.834 -2.974 2.643 1.00 0.00 N ATOM 598 CA TRP A 76 29.032 -3.835 3.624 1.00 0.00 C ATOM 599 C TRP A 76 29.181 -3.272 5.054 1.00 0.00 C ATOM 600 O TRP A 76 28.220 -3.244 5.814 1.00 0.00 O ATOM 601 CB TRP A 76 29.384 -5.356 3.634 1.00 0.00 C ATOM 602 CG TRP A 76 30.708 -5.715 3.056 1.00 0.00 C ATOM 603 CD1 TRP A 76 31.803 -6.078 3.757 1.00 0.00 C ATOM 604 CD2 TRP A 76 31.049 -5.834 1.662 1.00 0.00 C ATOM 605 NE1 TRP A 76 32.807 -6.414 2.859 1.00 0.00 N ATOM 606 CE2 TRP A 76 32.384 -6.271 1.551 1.00 0.00 C ATOM 607 CE3 TRP A 76 30.322 -5.591 0.498 1.00 0.00 C ATOM 608 CZ2 TRP A 76 32.981 -6.472 0.306 1.00 0.00 C ATOM 609 CZ3 TRP A 76 30.907 -5.786 -0.755 1.00 0.00 C ATOM 610 CH2 TRP A 76 32.236 -6.229 -0.856 1.00 0.00 C ATOM 0 H TRP A 76 30.472 -3.484 2.032 1.00 0.00 H new ATOM 0 HA TRP A 76 28.003 -3.777 3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 76 29.349 -5.712 4.664 1.00 0.00 H new ATOM 0 HB3 TRP A 76 28.611 -5.893 3.085 1.00 0.00 H new ATOM 0 HD1 TRP A 76 31.884 -6.103 4.834 1.00 0.00 H new ATOM 0 HE1 TRP A 76 33.739 -6.727 3.130 1.00 0.00 H new ATOM 0 HE3 TRP A 76 29.300 -5.250 0.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 34.004 -6.811 0.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 30.335 -5.595 -1.651 1.00 0.00 H new ATOM 0 HH2 TRP A 76 32.683 -6.382 -1.827 1.00 0.00 H new ATOM 621 N ASP A 77 30.364 -2.782 5.397 1.00 0.00 N ATOM 622 CA ASP A 77 30.590 -2.171 6.753 1.00 0.00 C ATOM 623 C ASP A 77 29.628 -0.981 6.959 1.00 0.00 C ATOM 624 O ASP A 77 29.147 -0.773 8.056 1.00 0.00 O ATOM 625 CB ASP A 77 32.036 -1.652 6.891 1.00 0.00 C ATOM 626 CG ASP A 77 33.101 -2.665 6.426 1.00 0.00 C ATOM 627 OD1 ASP A 77 32.854 -3.869 6.446 1.00 0.00 O ATOM 628 OD2 ASP A 77 34.175 -2.210 6.103 1.00 0.00 O ATOM 0 H ASP A 77 31.183 -2.782 4.789 1.00 0.00 H new ATOM 0 HA ASP A 77 30.409 -2.943 7.501 1.00 0.00 H new ATOM 0 HB2 ASP A 77 32.141 -0.735 6.311 1.00 0.00 H new ATOM 0 HB3 ASP A 77 32.223 -1.394 7.933 1.00 0.00 H new ATOM 633 N VAL A 78 29.348 -0.211 5.905 1.00 0.00 N ATOM 634 CA VAL A 78 28.420 0.960 5.991 1.00 0.00 C ATOM 635 C VAL A 78 27.072 0.558 6.652 1.00 0.00 C ATOM 636 O VAL A 78 26.457 1.371 7.325 1.00 0.00 O ATOM 637 CB VAL A 78 28.225 1.523 4.552 1.00 0.00 C ATOM 638 CG1 VAL A 78 26.946 0.979 3.886 1.00 0.00 C ATOM 639 CG2 VAL A 78 28.151 3.044 4.628 1.00 0.00 C ATOM 0 H VAL A 78 29.741 -0.362 4.976 1.00 0.00 H new ATOM 0 HA VAL A 78 28.846 1.737 6.626 1.00 0.00 H new ATOM 0 HB VAL A 78 29.071 1.205 3.943 1.00 0.00 H new ATOM 0 HG11 VAL A 78 26.851 1.398 2.884 1.00 0.00 H new ATOM 0 HG12 VAL A 78 27.004 -0.107 3.821 1.00 0.00 H new ATOM 0 HG13 VAL A 78 26.078 1.261 4.481 1.00 0.00 H new ATOM 0 HG21 VAL A 78 28.014 3.452 3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 78 27.310 3.336 5.257 1.00 0.00 H new ATOM 0 HG23 VAL A 78 29.076 3.432 5.055 1.00 0.00 H new ATOM 649 N ASP A 79 26.620 -0.682 6.472 1.00 0.00 N ATOM 650 CA ASP A 79 25.330 -1.135 7.094 1.00 0.00 C ATOM 651 C ASP A 79 25.607 -2.009 8.341 1.00 0.00 C ATOM 652 O ASP A 79 24.939 -1.860 9.352 1.00 0.00 O ATOM 653 CB ASP A 79 24.523 -1.935 6.064 1.00 0.00 C ATOM 654 CG ASP A 79 23.082 -2.113 6.558 1.00 0.00 C ATOM 655 OD1 ASP A 79 22.370 -1.122 6.610 1.00 0.00 O ATOM 656 OD2 ASP A 79 22.717 -3.234 6.871 1.00 0.00 O ATOM 0 H ASP A 79 27.098 -1.392 5.918 1.00 0.00 H new ATOM 0 HA ASP A 79 24.760 -0.260 7.406 1.00 0.00 H new ATOM 0 HB2 ASP A 79 24.527 -1.418 5.104 1.00 0.00 H new ATOM 0 HB3 ASP A 79 24.985 -2.909 5.903 1.00 0.00 H new