USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 298 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 180:sc= 0 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot -126:sc= 0.272 USER MOD Single : A 55 ASN : amide:sc= -1.9 K(o=-1.9,f=-2.5!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 72 HIS : no HE2:sc= -0.594 X(o=-0.59,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 38 -8.493 -6.532 6.778 1.00 0.00 N ATOM 9 CA SER A 38 -7.180 -5.930 6.939 1.00 0.00 C ATOM 10 C SER A 38 -6.165 -6.639 6.040 1.00 0.00 C ATOM 11 O SER A 38 -4.964 -6.397 6.144 1.00 0.00 O ATOM 12 CB SER A 38 -6.725 -5.983 8.399 1.00 0.00 C ATOM 13 OG SER A 38 -6.217 -7.266 8.753 1.00 0.00 O ATOM 0 HA SER A 38 -7.246 -4.882 6.645 1.00 0.00 H new ATOM 0 HB2 SER A 38 -5.955 -5.229 8.567 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.563 -5.733 9.049 1.00 0.00 H new ATOM 0 HG SER A 38 -5.936 -7.259 9.692 1.00 0.00 H new ATOM 19 N ILE A 39 -6.686 -7.501 5.179 1.00 0.00 N ATOM 20 CA ILE A 39 -5.840 -8.247 4.263 1.00 0.00 C ATOM 21 C ILE A 39 -5.353 -7.315 3.151 1.00 0.00 C ATOM 22 O ILE A 39 -4.152 -7.104 2.995 1.00 0.00 O ATOM 23 CB ILE A 39 -6.571 -9.488 3.749 1.00 0.00 C ATOM 24 CG1 ILE A 39 -7.219 -10.259 4.901 1.00 0.00 C ATOM 25 CG2 ILE A 39 -5.636 -10.372 2.922 1.00 0.00 C ATOM 26 CD1 ILE A 39 -8.372 -11.130 4.398 1.00 0.00 C ATOM 0 H ILE A 39 -7.683 -7.699 5.096 1.00 0.00 H new ATOM 0 HA ILE A 39 -4.954 -8.618 4.779 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.374 -9.162 3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.472 -10.885 5.390 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -7.588 -9.558 5.650 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -6.181 -11.247 2.569 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -5.263 -9.808 2.067 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -4.797 -10.692 3.540 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -8.815 -11.667 5.237 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -9.128 -10.499 3.931 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -7.995 -11.846 3.667 1.00 0.00 H new ATOM 38 N ASP A 40 -6.312 -6.782 2.408 1.00 0.00 N ATOM 39 CA ASP A 40 -5.996 -5.877 1.316 1.00 0.00 C ATOM 40 C ASP A 40 -5.173 -4.705 1.852 1.00 0.00 C ATOM 41 O ASP A 40 -4.513 -4.003 1.086 1.00 0.00 O ATOM 42 CB ASP A 40 -7.269 -5.311 0.684 1.00 0.00 C ATOM 43 CG ASP A 40 -8.078 -6.309 -0.148 1.00 0.00 C ATOM 44 OD1 ASP A 40 -8.161 -7.477 0.291 1.00 0.00 O ATOM 45 OD2 ASP A 40 -8.594 -5.882 -1.203 1.00 0.00 O ATOM 0 H ASP A 40 -7.308 -6.959 2.541 1.00 0.00 H new ATOM 0 HA ASP A 40 -5.439 -6.437 0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -7.907 -4.920 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -6.997 -4.468 0.049 1.00 0.00 H new ATOM 50 N ARG A 41 -5.237 -4.528 3.163 1.00 0.00 N ATOM 51 CA ARG A 41 -4.506 -3.453 3.811 1.00 0.00 C ATOM 52 C ARG A 41 -3.250 -4.000 4.492 1.00 0.00 C ATOM 53 O ARG A 41 -2.325 -3.247 4.794 1.00 0.00 O ATOM 54 CB ARG A 41 -5.375 -2.744 4.852 1.00 0.00 C ATOM 55 CG ARG A 41 -4.518 -1.911 5.806 1.00 0.00 C ATOM 56 CD ARG A 41 -4.126 -2.723 7.043 1.00 0.00 C ATOM 57 NE ARG A 41 -3.762 -1.812 8.151 1.00 0.00 N ATOM 58 CZ ARG A 41 -4.652 -1.163 8.914 1.00 0.00 C ATOM 59 NH1 ARG A 41 -5.964 -1.320 8.693 1.00 0.00 N ATOM 60 NH2 ARG A 41 -4.230 -0.358 9.898 1.00 0.00 N ATOM 0 H ARG A 41 -5.785 -5.112 3.795 1.00 0.00 H new ATOM 0 HA ARG A 41 -4.223 -2.735 3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -6.097 -2.100 4.350 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -5.944 -3.481 5.418 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -3.620 -1.571 5.291 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.068 -1.020 6.111 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -4.954 -3.364 7.345 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.286 -3.377 6.808 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.771 -1.669 8.346 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.285 -1.933 7.944 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.642 -0.826 9.274 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.231 -0.239 10.067 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.908 0.136 10.479 1.00 0.00 H new ATOM 74 N LEU A 42 -3.258 -5.306 4.716 1.00 0.00 N ATOM 75 CA LEU A 42 -2.131 -5.963 5.356 1.00 0.00 C ATOM 76 C LEU A 42 -0.849 -5.628 4.591 1.00 0.00 C ATOM 77 O LEU A 42 0.195 -5.391 5.196 1.00 0.00 O ATOM 78 CB LEU A 42 -2.392 -7.464 5.492 1.00 0.00 C ATOM 79 CG LEU A 42 -1.176 -8.329 5.830 1.00 0.00 C ATOM 80 CD1 LEU A 42 -0.188 -8.366 4.662 1.00 0.00 C ATOM 81 CD2 LEU A 42 -0.513 -7.859 7.127 1.00 0.00 C ATOM 0 H LEU A 42 -4.027 -5.927 4.466 1.00 0.00 H new ATOM 0 HA LEU A 42 -2.002 -5.593 6.373 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -3.145 -7.613 6.266 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.820 -7.824 4.557 1.00 0.00 H new ATOM 0 HG LEU A 42 -1.518 -9.351 5.995 1.00 0.00 H new ATOM 0 HD11 LEU A 42 0.667 -8.987 4.928 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.679 -8.782 3.783 1.00 0.00 H new ATOM 0 HD13 LEU A 42 0.153 -7.354 4.442 1.00 0.00 H new ATOM 0 HD21 LEU A 42 0.349 -8.490 7.345 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.186 -6.825 7.015 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -1.228 -7.926 7.947 1.00 0.00 H new ATOM 93 N ILE A 43 -0.971 -5.620 3.271 1.00 0.00 N ATOM 94 CA ILE A 43 0.165 -5.319 2.417 1.00 0.00 C ATOM 95 C ILE A 43 0.703 -3.929 2.762 1.00 0.00 C ATOM 96 O ILE A 43 1.910 -3.697 2.714 1.00 0.00 O ATOM 97 CB ILE A 43 -0.214 -5.483 0.944 1.00 0.00 C ATOM 98 CG1 ILE A 43 -0.939 -6.810 0.709 1.00 0.00 C ATOM 99 CG2 ILE A 43 1.013 -5.332 0.042 1.00 0.00 C ATOM 100 CD1 ILE A 43 -2.206 -6.602 -0.123 1.00 0.00 C ATOM 0 H ILE A 43 -1.839 -5.817 2.773 1.00 0.00 H new ATOM 0 HA ILE A 43 0.974 -6.028 2.595 1.00 0.00 H new ATOM 0 HB ILE A 43 -0.908 -4.686 0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -0.274 -7.506 0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -1.198 -7.262 1.667 1.00 0.00 H new ATOM 0 HG21 ILE A 43 0.716 -5.453 -1.000 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.448 -4.343 0.183 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.750 -6.093 0.300 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -2.702 -7.560 -0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -2.879 -5.924 0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -1.940 -6.173 -1.089 1.00 0.00 H new ATOM 112 N ASP A 44 -0.219 -3.040 3.103 1.00 0.00 N ATOM 113 CA ASP A 44 0.147 -1.679 3.456 1.00 0.00 C ATOM 114 C ASP A 44 1.273 -1.711 4.491 1.00 0.00 C ATOM 115 O ASP A 44 2.153 -0.852 4.483 1.00 0.00 O ATOM 116 CB ASP A 44 -1.038 -0.932 4.070 1.00 0.00 C ATOM 117 CG ASP A 44 -1.080 0.569 3.773 1.00 0.00 C ATOM 118 OD1 ASP A 44 -0.001 1.114 3.454 1.00 0.00 O ATOM 119 OD2 ASP A 44 -2.189 1.136 3.872 1.00 0.00 O ATOM 0 H ASP A 44 -1.219 -3.236 3.142 1.00 0.00 H new ATOM 0 HA ASP A 44 0.463 -1.168 2.547 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -1.961 -1.385 3.708 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -1.017 -1.073 5.151 1.00 0.00 H new ATOM 124 N ARG A 45 1.209 -2.712 5.358 1.00 0.00 N ATOM 125 CA ARG A 45 2.212 -2.867 6.398 1.00 0.00 C ATOM 126 C ARG A 45 3.466 -3.535 5.830 1.00 0.00 C ATOM 127 O ARG A 45 4.559 -3.374 6.371 1.00 0.00 O ATOM 128 CB ARG A 45 1.677 -3.707 7.559 1.00 0.00 C ATOM 129 CG ARG A 45 0.962 -2.828 8.587 1.00 0.00 C ATOM 130 CD ARG A 45 -0.557 -2.931 8.436 1.00 0.00 C ATOM 131 NE ARG A 45 -1.195 -3.010 9.769 1.00 0.00 N ATOM 132 CZ ARG A 45 -0.960 -3.984 10.658 1.00 0.00 C ATOM 133 NH1 ARG A 45 -0.101 -4.969 10.361 1.00 0.00 N ATOM 134 NH2 ARG A 45 -1.584 -3.975 11.843 1.00 0.00 N ATOM 0 H ARG A 45 0.478 -3.423 5.361 1.00 0.00 H new ATOM 0 HA ARG A 45 2.461 -1.873 6.769 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.989 -4.462 7.179 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.500 -4.238 8.038 1.00 0.00 H new ATOM 0 HG2 ARG A 45 1.252 -3.130 9.593 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.274 -1.791 8.463 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.936 -2.065 7.893 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.813 -3.813 7.848 1.00 0.00 H new ATOM 0 HE ARG A 45 -1.855 -2.277 10.027 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.374 -4.977 9.458 1.00 0.00 H new ATOM 0 HH12 ARG A 45 0.078 -5.711 11.038 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.239 -3.226 12.069 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -1.405 -4.717 12.519 1.00 0.00 H new ATOM 148 N ILE A 46 3.267 -4.270 4.746 1.00 0.00 N ATOM 149 CA ILE A 46 4.368 -4.963 4.099 1.00 0.00 C ATOM 150 C ILE A 46 5.049 -4.017 3.109 1.00 0.00 C ATOM 151 O ILE A 46 6.227 -4.182 2.796 1.00 0.00 O ATOM 152 CB ILE A 46 3.881 -6.269 3.466 1.00 0.00 C ATOM 153 CG1 ILE A 46 2.880 -6.980 4.378 1.00 0.00 C ATOM 154 CG2 ILE A 46 5.060 -7.171 3.096 1.00 0.00 C ATOM 155 CD1 ILE A 46 3.590 -7.654 5.553 1.00 0.00 C ATOM 0 H ILE A 46 2.359 -4.401 4.299 1.00 0.00 H new ATOM 0 HA ILE A 46 5.120 -5.252 4.833 1.00 0.00 H new ATOM 0 HB ILE A 46 3.358 -6.026 2.541 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.151 -6.262 4.753 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.328 -7.726 3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.687 -8.092 2.648 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.703 -6.655 2.383 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.631 -7.409 3.993 1.00 0.00 H new ATOM 0 HD11 ILE A 46 2.855 -8.152 6.185 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.301 -8.389 5.175 1.00 0.00 H new ATOM 0 HD13 ILE A 46 4.121 -6.902 6.137 1.00 0.00 H new ATOM 167 N THR A 47 4.279 -3.045 2.643 1.00 0.00 N ATOM 168 CA THR A 47 4.793 -2.071 1.695 1.00 0.00 C ATOM 169 C THR A 47 4.889 -0.690 2.347 1.00 0.00 C ATOM 170 O THR A 47 5.295 0.277 1.704 1.00 0.00 O ATOM 171 CB THR A 47 3.895 -2.097 0.456 1.00 0.00 C ATOM 172 OG1 THR A 47 4.669 -1.445 -0.547 1.00 0.00 O ATOM 173 CG2 THR A 47 2.659 -1.209 0.610 1.00 0.00 C ATOM 0 H THR A 47 3.302 -2.911 2.904 1.00 0.00 H new ATOM 0 HA THR A 47 5.808 -2.320 1.384 1.00 0.00 H new ATOM 0 HB THR A 47 3.582 -3.122 0.256 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.148 -0.713 -0.938 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.056 -1.264 -0.297 1.00 0.00 H new ATOM 0 HG22 THR A 47 2.068 -1.552 1.460 1.00 0.00 H new ATOM 0 HG23 THR A 47 2.970 -0.178 0.777 1.00 0.00 H new ATOM 181 N GLU A 48 4.508 -0.643 3.615 1.00 0.00 N ATOM 182 CA GLU A 48 4.546 0.604 4.361 1.00 0.00 C ATOM 183 C GLU A 48 5.850 1.352 4.078 1.00 0.00 C ATOM 184 O GLU A 48 5.900 2.578 4.176 1.00 0.00 O ATOM 185 CB GLU A 48 4.373 0.351 5.860 1.00 0.00 C ATOM 186 CG GLU A 48 5.711 0.006 6.516 1.00 0.00 C ATOM 187 CD GLU A 48 6.389 1.260 7.072 1.00 0.00 C ATOM 188 OE1 GLU A 48 5.706 1.988 7.824 1.00 0.00 O ATOM 189 OE2 GLU A 48 7.575 1.463 6.732 1.00 0.00 O ATOM 0 H GLU A 48 4.172 -1.447 4.145 1.00 0.00 H new ATOM 0 HA GLU A 48 3.714 1.227 4.033 1.00 0.00 H new ATOM 0 HB2 GLU A 48 3.948 1.235 6.335 1.00 0.00 H new ATOM 0 HB3 GLU A 48 3.667 -0.464 6.016 1.00 0.00 H new ATOM 0 HG2 GLU A 48 5.551 -0.712 7.320 1.00 0.00 H new ATOM 0 HG3 GLU A 48 6.365 -0.472 5.787 1.00 0.00 H new ATOM 196 N ARG A 49 6.873 0.585 3.732 1.00 0.00 N ATOM 197 CA ARG A 49 8.173 1.160 3.435 1.00 0.00 C ATOM 198 C ARG A 49 8.055 2.183 2.303 1.00 0.00 C ATOM 199 O ARG A 49 8.954 2.997 2.101 1.00 0.00 O ATOM 200 CB ARG A 49 9.175 0.077 3.031 1.00 0.00 C ATOM 201 CG ARG A 49 8.889 -0.436 1.618 1.00 0.00 C ATOM 202 CD ARG A 49 8.666 -1.950 1.619 1.00 0.00 C ATOM 203 NE ARG A 49 7.855 -2.343 0.445 1.00 0.00 N ATOM 204 CZ ARG A 49 7.864 -3.568 -0.098 1.00 0.00 C ATOM 205 NH1 ARG A 49 8.641 -4.527 0.425 1.00 0.00 N ATOM 206 NH2 ARG A 49 7.096 -3.835 -1.163 1.00 0.00 N ATOM 0 H ARG A 49 6.828 -0.431 3.651 1.00 0.00 H new ATOM 0 HA ARG A 49 8.532 1.652 4.339 1.00 0.00 H new ATOM 0 HB2 ARG A 49 10.188 0.478 3.078 1.00 0.00 H new ATOM 0 HB3 ARG A 49 9.126 -0.750 3.739 1.00 0.00 H new ATOM 0 HG2 ARG A 49 8.008 0.065 1.217 1.00 0.00 H new ATOM 0 HG3 ARG A 49 9.723 -0.188 0.961 1.00 0.00 H new ATOM 0 HD2 ARG A 49 9.625 -2.467 1.598 1.00 0.00 H new ATOM 0 HD3 ARG A 49 8.161 -2.251 2.537 1.00 0.00 H new ATOM 0 HE ARG A 49 7.252 -1.637 0.023 1.00 0.00 H new ATOM 0 HH11 ARG A 49 9.225 -4.324 1.236 1.00 0.00 H new ATOM 0 HH12 ARG A 49 8.648 -5.460 0.012 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.504 -3.106 -1.561 1.00 0.00 H new ATOM 0 HH22 ARG A 49 7.103 -4.768 -1.576 1.00 0.00 H new ATOM 220 N ALA A 50 6.938 2.107 1.595 1.00 0.00 N ATOM 221 CA ALA A 50 6.690 3.016 0.489 1.00 0.00 C ATOM 222 C ALA A 50 6.133 4.334 1.032 1.00 0.00 C ATOM 223 O ALA A 50 6.762 5.382 0.894 1.00 0.00 O ATOM 224 CB ALA A 50 5.744 2.353 -0.515 1.00 0.00 C ATOM 0 H ALA A 50 6.194 1.430 1.766 1.00 0.00 H new ATOM 0 HA ALA A 50 7.618 3.242 -0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.558 3.035 -1.345 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.198 1.437 -0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.801 2.114 -0.023 1.00 0.00 H new ATOM 230 N GLU A 51 4.959 4.238 1.638 1.00 0.00 N ATOM 231 CA GLU A 51 4.310 5.409 2.203 1.00 0.00 C ATOM 232 C GLU A 51 5.171 6.007 3.317 1.00 0.00 C ATOM 233 O GLU A 51 5.089 7.202 3.596 1.00 0.00 O ATOM 234 CB GLU A 51 2.910 5.066 2.716 1.00 0.00 C ATOM 235 CG GLU A 51 2.927 3.774 3.535 1.00 0.00 C ATOM 236 CD GLU A 51 2.339 4.001 4.929 1.00 0.00 C ATOM 237 OE1 GLU A 51 3.021 4.676 5.730 1.00 0.00 O ATOM 238 OE2 GLU A 51 1.221 3.493 5.163 1.00 0.00 O ATOM 0 H GLU A 51 4.440 3.367 1.750 1.00 0.00 H new ATOM 0 HA GLU A 51 4.200 6.155 1.416 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.533 5.884 3.329 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.227 4.958 1.874 1.00 0.00 H new ATOM 0 HG2 GLU A 51 2.356 3.003 3.017 1.00 0.00 H new ATOM 0 HG3 GLU A 51 3.950 3.408 3.623 1.00 0.00 H new ATOM 245 N ASP A 52 5.977 5.148 3.925 1.00 0.00 N ATOM 246 CA ASP A 52 6.852 5.577 5.003 1.00 0.00 C ATOM 247 C ASP A 52 7.457 6.938 4.652 1.00 0.00 C ATOM 248 O ASP A 52 7.714 7.753 5.536 1.00 0.00 O ATOM 249 CB ASP A 52 8.001 4.587 5.206 1.00 0.00 C ATOM 250 CG ASP A 52 8.352 4.294 6.666 1.00 0.00 C ATOM 251 OD1 ASP A 52 7.603 4.785 7.539 1.00 0.00 O ATOM 252 OD2 ASP A 52 9.360 3.586 6.876 1.00 0.00 O ATOM 0 H ASP A 52 6.042 4.157 3.691 1.00 0.00 H new ATOM 0 HA ASP A 52 6.259 5.634 5.916 1.00 0.00 H new ATOM 0 HB2 ASP A 52 7.743 3.649 4.715 1.00 0.00 H new ATOM 0 HB3 ASP A 52 8.888 4.976 4.706 1.00 0.00 H new ATOM 257 N SER A 53 7.666 7.141 3.360 1.00 0.00 N ATOM 258 CA SER A 53 8.235 8.389 2.881 1.00 0.00 C ATOM 259 C SER A 53 7.165 9.211 2.160 1.00 0.00 C ATOM 260 O SER A 53 6.763 10.270 2.638 1.00 0.00 O ATOM 261 CB SER A 53 9.423 8.132 1.951 1.00 0.00 C ATOM 262 OG SER A 53 10.615 7.842 2.676 1.00 0.00 O ATOM 0 H SER A 53 7.451 6.462 2.630 1.00 0.00 H new ATOM 0 HA SER A 53 8.597 8.951 3.742 1.00 0.00 H new ATOM 0 HB2 SER A 53 9.190 7.299 1.287 1.00 0.00 H new ATOM 0 HB3 SER A 53 9.586 9.006 1.320 1.00 0.00 H new ATOM 0 HG SER A 53 11.350 7.682 2.047 1.00 0.00 H new ATOM 268 N GLY A 54 6.733 8.690 1.021 1.00 0.00 N ATOM 269 CA GLY A 54 5.717 9.362 0.229 1.00 0.00 C ATOM 270 C GLY A 54 5.430 8.593 -1.062 1.00 0.00 C ATOM 271 O GLY A 54 5.185 9.195 -2.107 1.00 0.00 O ATOM 0 H GLY A 54 7.068 7.810 0.628 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.801 9.457 0.811 1.00 0.00 H new ATOM 0 HA3 GLY A 54 6.048 10.372 -0.011 1.00 0.00 H new ATOM 275 N ASN A 55 5.470 7.273 -0.948 1.00 0.00 N ATOM 276 CA ASN A 55 5.217 6.415 -2.093 1.00 0.00 C ATOM 277 C ASN A 55 6.490 6.310 -2.936 1.00 0.00 C ATOM 278 O ASN A 55 6.947 5.209 -3.241 1.00 0.00 O ATOM 279 CB ASN A 55 4.110 6.990 -2.979 1.00 0.00 C ATOM 280 CG ASN A 55 3.456 5.893 -3.821 1.00 0.00 C ATOM 281 OD1 ASN A 55 3.504 4.717 -3.500 1.00 0.00 O ATOM 282 ND2 ASN A 55 2.845 6.341 -4.914 1.00 0.00 N ATOM 0 H ASN A 55 5.674 6.777 -0.080 1.00 0.00 H new ATOM 0 HA ASN A 55 4.910 5.438 -1.721 1.00 0.00 H new ATOM 0 HB2 ASN A 55 3.357 7.474 -2.358 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.524 7.757 -3.633 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.379 5.686 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 55 2.842 7.339 -5.124 1.00 0.00 H new ATOM 289 N GLU A 56 7.025 7.469 -3.290 1.00 0.00 N ATOM 290 CA GLU A 56 8.236 7.521 -4.092 1.00 0.00 C ATOM 291 C GLU A 56 9.424 6.977 -3.295 1.00 0.00 C ATOM 292 O GLU A 56 10.323 7.730 -2.923 1.00 0.00 O ATOM 293 CB GLU A 56 8.509 8.944 -4.581 1.00 0.00 C ATOM 294 CG GLU A 56 7.325 9.484 -5.386 1.00 0.00 C ATOM 295 CD GLU A 56 7.417 11.003 -5.544 1.00 0.00 C ATOM 296 OE1 GLU A 56 7.779 11.658 -4.542 1.00 0.00 O ATOM 297 OE2 GLU A 56 7.123 11.476 -6.663 1.00 0.00 O ATOM 0 H GLU A 56 6.642 8.380 -3.036 1.00 0.00 H new ATOM 0 HA GLU A 56 8.094 6.892 -4.971 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.700 9.595 -3.728 1.00 0.00 H new ATOM 0 HB3 GLU A 56 9.408 8.954 -5.198 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.304 9.013 -6.369 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.392 9.222 -4.887 1.00 0.00 H new ATOM 304 N SER A 57 9.389 5.674 -3.057 1.00 0.00 N ATOM 305 CA SER A 57 10.452 5.021 -2.312 1.00 0.00 C ATOM 306 C SER A 57 10.486 3.529 -2.647 1.00 0.00 C ATOM 307 O SER A 57 11.557 2.958 -2.848 1.00 0.00 O ATOM 308 CB SER A 57 10.272 5.223 -0.806 1.00 0.00 C ATOM 309 OG SER A 57 11.510 5.491 -0.152 1.00 0.00 O ATOM 0 H SER A 57 8.641 5.053 -3.367 1.00 0.00 H new ATOM 0 HA SER A 57 11.401 5.473 -2.602 1.00 0.00 H new ATOM 0 HB2 SER A 57 9.583 6.049 -0.631 1.00 0.00 H new ATOM 0 HB3 SER A 57 9.818 4.332 -0.372 1.00 0.00 H new ATOM 0 HG SER A 57 11.353 5.616 0.807 1.00 0.00 H new ATOM 315 N GLU A 58 9.300 2.939 -2.698 1.00 0.00 N ATOM 316 CA GLU A 58 9.181 1.524 -3.005 1.00 0.00 C ATOM 317 C GLU A 58 7.914 1.264 -3.823 1.00 0.00 C ATOM 318 O GLU A 58 7.436 0.133 -3.891 1.00 0.00 O ATOM 319 CB GLU A 58 9.191 0.683 -1.728 1.00 0.00 C ATOM 320 CG GLU A 58 10.292 -0.378 -1.779 1.00 0.00 C ATOM 321 CD GLU A 58 9.972 -1.451 -2.822 1.00 0.00 C ATOM 322 OE1 GLU A 58 9.989 -1.099 -4.021 1.00 0.00 O ATOM 323 OE2 GLU A 58 9.719 -2.599 -2.396 1.00 0.00 O ATOM 0 H GLU A 58 8.414 3.415 -2.532 1.00 0.00 H new ATOM 0 HA GLU A 58 10.043 1.228 -3.602 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.344 1.329 -0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.222 0.201 -1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.245 0.093 -2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.402 -0.841 -0.798 1.00 0.00 H new ATOM 330 N GLY A 59 7.407 2.330 -4.425 1.00 0.00 N ATOM 331 CA GLY A 59 6.206 2.232 -5.236 1.00 0.00 C ATOM 332 C GLY A 59 6.471 1.435 -6.515 1.00 0.00 C ATOM 333 O GLY A 59 6.298 1.950 -7.618 1.00 0.00 O ATOM 0 H GLY A 59 7.807 3.267 -4.367 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.413 1.752 -4.662 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.854 3.231 -5.492 1.00 0.00 H new ATOM 337 N ASP A 60 6.888 0.192 -6.324 1.00 0.00 N ATOM 338 CA ASP A 60 7.180 -0.681 -7.448 1.00 0.00 C ATOM 339 C ASP A 60 6.391 -1.982 -7.296 1.00 0.00 C ATOM 340 O ASP A 60 5.793 -2.467 -8.256 1.00 0.00 O ATOM 341 CB ASP A 60 8.667 -1.033 -7.501 1.00 0.00 C ATOM 342 CG ASP A 60 9.433 -0.432 -8.682 1.00 0.00 C ATOM 343 OD1 ASP A 60 8.771 -0.156 -9.706 1.00 0.00 O ATOM 344 OD2 ASP A 60 10.663 -0.263 -8.534 1.00 0.00 O ATOM 0 H ASP A 60 7.031 -0.231 -5.407 1.00 0.00 H new ATOM 0 HA ASP A 60 6.901 -0.157 -8.362 1.00 0.00 H new ATOM 0 HB2 ASP A 60 9.137 -0.700 -6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 60 8.767 -2.118 -7.537 1.00 0.00 H new ATOM 349 N GLN A 61 6.414 -2.512 -6.082 1.00 0.00 N ATOM 350 CA GLN A 61 5.708 -3.749 -5.792 1.00 0.00 C ATOM 351 C GLN A 61 4.197 -3.507 -5.777 1.00 0.00 C ATOM 352 O GLN A 61 3.458 -4.130 -6.537 1.00 0.00 O ATOM 353 CB GLN A 61 6.179 -4.351 -4.466 1.00 0.00 C ATOM 354 CG GLN A 61 5.712 -5.801 -4.326 1.00 0.00 C ATOM 355 CD GLN A 61 6.814 -6.776 -4.746 1.00 0.00 C ATOM 356 OE1 GLN A 61 7.759 -7.036 -4.018 1.00 0.00 O ATOM 357 NE2 GLN A 61 6.643 -7.298 -5.957 1.00 0.00 N ATOM 0 H GLN A 61 6.910 -2.108 -5.288 1.00 0.00 H new ATOM 0 HA GLN A 61 5.934 -4.467 -6.581 1.00 0.00 H new ATOM 0 HB2 GLN A 61 7.267 -4.308 -4.409 1.00 0.00 H new ATOM 0 HB3 GLN A 61 5.793 -3.759 -3.636 1.00 0.00 H new ATOM 0 HG2 GLN A 61 5.424 -5.996 -3.293 1.00 0.00 H new ATOM 0 HG3 GLN A 61 4.826 -5.962 -4.940 1.00 0.00 H new ATOM 0 HE21 GLN A 61 5.829 -7.038 -6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 61 7.325 -7.959 -6.329 1.00 0.00 H new ATOM 366 N GLU A 62 3.783 -2.600 -4.904 1.00 0.00 N ATOM 367 CA GLU A 62 2.374 -2.268 -4.781 1.00 0.00 C ATOM 368 C GLU A 62 1.838 -1.726 -6.107 1.00 0.00 C ATOM 369 O GLU A 62 0.638 -1.790 -6.368 1.00 0.00 O ATOM 370 CB GLU A 62 2.144 -1.267 -3.647 1.00 0.00 C ATOM 371 CG GLU A 62 2.704 0.110 -4.008 1.00 0.00 C ATOM 372 CD GLU A 62 2.488 1.107 -2.868 1.00 0.00 C ATOM 373 OE1 GLU A 62 3.153 0.928 -1.825 1.00 0.00 O ATOM 374 OE2 GLU A 62 1.663 2.024 -3.065 1.00 0.00 O ATOM 0 H GLU A 62 4.399 -2.085 -4.275 1.00 0.00 H new ATOM 0 HA GLU A 62 1.827 -3.178 -4.535 1.00 0.00 H new ATOM 0 HB2 GLU A 62 1.077 -1.186 -3.439 1.00 0.00 H new ATOM 0 HB3 GLU A 62 2.620 -1.629 -2.736 1.00 0.00 H new ATOM 0 HG2 GLU A 62 3.769 0.027 -4.227 1.00 0.00 H new ATOM 0 HG3 GLU A 62 2.220 0.477 -4.913 1.00 0.00 H new ATOM 381 N GLU A 63 2.755 -1.206 -6.911 1.00 0.00 N ATOM 382 CA GLU A 63 2.389 -0.653 -8.204 1.00 0.00 C ATOM 383 C GLU A 63 1.476 -1.623 -8.957 1.00 0.00 C ATOM 384 O GLU A 63 0.557 -1.200 -9.655 1.00 0.00 O ATOM 385 CB GLU A 63 3.634 -0.320 -9.029 1.00 0.00 C ATOM 386 CG GLU A 63 3.250 0.299 -10.375 1.00 0.00 C ATOM 387 CD GLU A 63 4.259 1.370 -10.794 1.00 0.00 C ATOM 388 OE1 GLU A 63 4.229 2.453 -10.169 1.00 0.00 O ATOM 389 OE2 GLU A 63 5.036 1.082 -11.729 1.00 0.00 O ATOM 0 H GLU A 63 3.750 -1.156 -6.692 1.00 0.00 H new ATOM 0 HA GLU A 63 1.843 0.276 -8.039 1.00 0.00 H new ATOM 0 HB2 GLU A 63 4.268 0.372 -8.474 1.00 0.00 H new ATOM 0 HB3 GLU A 63 4.218 -1.225 -9.194 1.00 0.00 H new ATOM 0 HG2 GLU A 63 3.203 -0.479 -11.137 1.00 0.00 H new ATOM 0 HG3 GLU A 63 2.255 0.739 -10.306 1.00 0.00 H new ATOM 396 N LEU A 64 1.762 -2.906 -8.788 1.00 0.00 N ATOM 397 CA LEU A 64 0.979 -3.940 -9.443 1.00 0.00 C ATOM 398 C LEU A 64 0.241 -4.763 -8.385 1.00 0.00 C ATOM 399 O LEU A 64 -0.670 -5.523 -8.708 1.00 0.00 O ATOM 400 CB LEU A 64 1.864 -4.778 -10.368 1.00 0.00 C ATOM 401 CG LEU A 64 2.840 -5.733 -9.677 1.00 0.00 C ATOM 402 CD1 LEU A 64 3.027 -7.012 -10.495 1.00 0.00 C ATOM 403 CD2 LEU A 64 4.172 -5.039 -9.386 1.00 0.00 C ATOM 0 H LEU A 64 2.525 -3.253 -8.207 1.00 0.00 H new ATOM 0 HA LEU A 64 0.220 -3.493 -10.085 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.219 -5.362 -11.025 1.00 0.00 H new ATOM 0 HB3 LEU A 64 2.436 -4.101 -11.002 1.00 0.00 H new ATOM 0 HG LEU A 64 2.412 -6.024 -8.718 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.725 -7.673 -9.982 1.00 0.00 H new ATOM 0 HD12 LEU A 64 2.067 -7.515 -10.608 1.00 0.00 H new ATOM 0 HD13 LEU A 64 3.423 -6.760 -11.479 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.848 -5.739 -8.895 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.618 -4.700 -10.321 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.001 -4.182 -8.734 1.00 0.00 H new ATOM 415 N SER A 65 0.664 -4.583 -7.142 1.00 0.00 N ATOM 416 CA SER A 65 0.055 -5.299 -6.034 1.00 0.00 C ATOM 417 C SER A 65 -1.177 -4.541 -5.534 1.00 0.00 C ATOM 418 O SER A 65 -2.272 -5.098 -5.479 1.00 0.00 O ATOM 419 CB SER A 65 1.054 -5.500 -4.892 1.00 0.00 C ATOM 420 OG SER A 65 1.206 -6.875 -4.552 1.00 0.00 O ATOM 0 H SER A 65 1.421 -3.952 -6.878 1.00 0.00 H new ATOM 0 HA SER A 65 -0.251 -6.283 -6.390 1.00 0.00 H new ATOM 0 HB2 SER A 65 2.021 -5.089 -5.180 1.00 0.00 H new ATOM 0 HB3 SER A 65 0.720 -4.945 -4.016 1.00 0.00 H new ATOM 0 HG SER A 65 1.853 -6.962 -3.821 1.00 0.00 H new ATOM 426 N ALA A 66 -0.955 -3.283 -5.183 1.00 0.00 N ATOM 427 CA ALA A 66 -2.033 -2.443 -4.690 1.00 0.00 C ATOM 428 C ALA A 66 -3.146 -2.380 -5.738 1.00 0.00 C ATOM 429 O ALA A 66 -4.276 -2.008 -5.428 1.00 0.00 O ATOM 430 CB ALA A 66 -1.483 -1.059 -4.339 1.00 0.00 C ATOM 0 H ALA A 66 -0.045 -2.825 -5.230 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.461 -2.864 -3.780 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.292 -0.429 -3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -0.718 -1.156 -3.569 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.047 -0.604 -5.229 1.00 0.00 H new ATOM 436 N LEU A 67 -2.786 -2.748 -6.959 1.00 0.00 N ATOM 437 CA LEU A 67 -3.739 -2.738 -8.055 1.00 0.00 C ATOM 438 C LEU A 67 -4.523 -4.052 -8.056 1.00 0.00 C ATOM 439 O LEU A 67 -5.289 -4.322 -8.980 1.00 0.00 O ATOM 440 CB LEU A 67 -3.030 -2.445 -9.379 1.00 0.00 C ATOM 441 CG LEU A 67 -3.370 -1.107 -10.039 1.00 0.00 C ATOM 442 CD1 LEU A 67 -4.882 -0.950 -10.213 1.00 0.00 C ATOM 443 CD2 LEU A 67 -2.758 0.060 -9.262 1.00 0.00 C ATOM 0 H LEU A 67 -1.847 -3.055 -7.213 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.463 -1.934 -7.922 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -1.954 -2.480 -9.208 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.268 -3.245 -10.081 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.928 -1.096 -11.035 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -5.096 0.009 -10.684 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -5.262 -1.756 -10.841 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -5.367 -0.991 -9.238 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -3.015 0.999 -9.753 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -3.148 0.064 -8.244 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.674 -0.050 -9.235 1.00 0.00 H new ATOM 455 N VAL A 68 -4.304 -4.835 -7.010 1.00 0.00 N ATOM 456 CA VAL A 68 -4.981 -6.114 -6.878 1.00 0.00 C ATOM 457 C VAL A 68 -5.873 -6.089 -5.635 1.00 0.00 C ATOM 458 O VAL A 68 -6.990 -6.603 -5.658 1.00 0.00 O ATOM 459 CB VAL A 68 -3.955 -7.249 -6.854 1.00 0.00 C ATOM 460 CG1 VAL A 68 -4.645 -8.610 -6.749 1.00 0.00 C ATOM 461 CG2 VAL A 68 -3.044 -7.190 -8.082 1.00 0.00 C ATOM 0 H VAL A 68 -3.667 -4.608 -6.246 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.626 -6.294 -7.738 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.333 -7.120 -5.968 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.893 -9.399 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.232 -8.651 -5.831 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -5.302 -8.752 -7.607 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -2.324 -8.007 -8.041 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -3.646 -7.282 -8.986 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.512 -6.239 -8.095 1.00 0.00 H new ATOM 471 N GLU A 69 -5.346 -5.486 -4.579 1.00 0.00 N ATOM 472 CA GLU A 69 -6.080 -5.387 -3.330 1.00 0.00 C ATOM 473 C GLU A 69 -6.561 -3.951 -3.109 1.00 0.00 C ATOM 474 O GLU A 69 -7.764 -3.692 -3.090 1.00 0.00 O ATOM 475 CB GLU A 69 -5.227 -5.866 -2.153 1.00 0.00 C ATOM 476 CG GLU A 69 -4.888 -7.351 -2.291 1.00 0.00 C ATOM 477 CD GLU A 69 -5.677 -8.190 -1.283 1.00 0.00 C ATOM 478 OE1 GLU A 69 -6.843 -8.510 -1.600 1.00 0.00 O ATOM 479 OE2 GLU A 69 -5.096 -8.491 -0.218 1.00 0.00 O ATOM 0 H GLU A 69 -4.419 -5.061 -4.563 1.00 0.00 H new ATOM 0 HA GLU A 69 -6.953 -6.037 -3.392 1.00 0.00 H new ATOM 0 HB2 GLU A 69 -4.308 -5.282 -2.104 1.00 0.00 H new ATOM 0 HB3 GLU A 69 -5.762 -5.697 -1.219 1.00 0.00 H new ATOM 0 HG2 GLU A 69 -5.113 -7.686 -3.303 1.00 0.00 H new ATOM 0 HG3 GLU A 69 -3.819 -7.500 -2.136 1.00 0.00 H new ATOM 486 N ARG A 70 -5.598 -3.056 -2.948 1.00 0.00 N ATOM 487 CA ARG A 70 -5.908 -1.653 -2.730 1.00 0.00 C ATOM 488 C ARG A 70 -6.801 -1.126 -3.855 1.00 0.00 C ATOM 489 O ARG A 70 -7.350 -1.904 -4.633 1.00 0.00 O ATOM 490 CB ARG A 70 -4.633 -0.811 -2.662 1.00 0.00 C ATOM 491 CG ARG A 70 -3.620 -1.426 -1.694 1.00 0.00 C ATOM 492 CD ARG A 70 -3.388 -0.511 -0.490 1.00 0.00 C ATOM 493 NE ARG A 70 -1.943 -0.442 -0.177 1.00 0.00 N ATOM 494 CZ ARG A 70 -1.042 0.203 -0.930 1.00 0.00 C ATOM 495 NH1 ARG A 70 -1.431 0.840 -2.043 1.00 0.00 N ATOM 496 NH2 ARG A 70 0.248 0.212 -0.569 1.00 0.00 N ATOM 0 H ARG A 70 -4.602 -3.275 -2.964 1.00 0.00 H new ATOM 0 HA ARG A 70 -6.433 -1.573 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -4.191 -0.733 -3.655 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -4.878 0.202 -2.342 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -3.980 -2.397 -1.354 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -2.676 -1.599 -2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -3.770 0.487 -0.703 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -3.938 -0.886 0.373 1.00 0.00 H new ATOM 0 HE ARG A 70 -1.613 -0.915 0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -2.413 0.834 -2.317 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -0.745 1.331 -2.616 1.00 0.00 H new ATOM 0 HH21 ARG A 70 0.544 -0.272 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 70 0.934 0.703 -1.142 1.00 0.00 H new ATOM 510 N GLY A 71 -6.918 0.193 -3.906 1.00 0.00 N ATOM 511 CA GLY A 71 -7.734 0.833 -4.923 1.00 0.00 C ATOM 512 C GLY A 71 -7.710 2.355 -4.767 1.00 0.00 C ATOM 513 O GLY A 71 -7.742 3.085 -5.757 1.00 0.00 O ATOM 0 H GLY A 71 -6.461 0.836 -3.259 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -7.369 0.559 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -8.760 0.473 -4.851 1.00 0.00 H new ATOM 517 N HIS A 72 -7.654 2.789 -3.516 1.00 0.00 N ATOM 518 CA HIS A 72 -7.625 4.211 -3.218 1.00 0.00 C ATOM 519 C HIS A 72 -6.286 4.802 -3.664 1.00 0.00 C ATOM 520 O HIS A 72 -6.137 6.020 -3.747 1.00 0.00 O ATOM 521 CB HIS A 72 -7.921 4.462 -1.738 1.00 0.00 C ATOM 522 CG HIS A 72 -7.274 3.467 -0.805 1.00 0.00 C ATOM 523 ND1 HIS A 72 -7.891 3.006 0.345 1.00 0.00 N ATOM 524 CD2 HIS A 72 -6.059 2.849 -0.865 1.00 0.00 C ATOM 525 CE1 HIS A 72 -7.075 2.151 0.943 1.00 0.00 C ATOM 526 NE2 HIS A 72 -5.940 2.055 0.193 1.00 0.00 N ATOM 0 H HIS A 72 -7.628 2.181 -2.697 1.00 0.00 H new ATOM 0 HA HIS A 72 -8.411 4.719 -3.777 1.00 0.00 H new ATOM 0 HB2 HIS A 72 -7.582 5.464 -1.475 1.00 0.00 H new ATOM 0 HB3 HIS A 72 -9.000 4.440 -1.585 1.00 0.00 H new ATOM 0 HD1 HIS A 72 -8.817 3.278 0.676 1.00 0.00 H new ATOM 0 HD2 HIS A 72 -5.320 2.983 -1.641 1.00 0.00 H new ATOM 0 HE1 HIS A 72 -7.274 1.622 1.864 1.00 0.00 H new ATOM 534 N LEU A 73 -5.345 3.911 -3.939 1.00 0.00 N ATOM 535 CA LEU A 73 -4.023 4.328 -4.374 1.00 0.00 C ATOM 536 C LEU A 73 -3.562 5.515 -3.525 1.00 0.00 C ATOM 537 O LEU A 73 -2.990 6.471 -4.046 1.00 0.00 O ATOM 538 CB LEU A 73 -4.018 4.610 -5.878 1.00 0.00 C ATOM 539 CG LEU A 73 -4.893 3.693 -6.735 1.00 0.00 C ATOM 540 CD1 LEU A 73 -5.727 4.503 -7.728 1.00 0.00 C ATOM 541 CD2 LEU A 73 -4.049 2.624 -7.433 1.00 0.00 C ATOM 0 H LEU A 73 -5.472 2.901 -3.869 1.00 0.00 H new ATOM 0 HA LEU A 73 -3.301 3.526 -4.221 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -4.341 5.639 -6.036 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.991 4.540 -6.237 1.00 0.00 H new ATOM 0 HG LEU A 73 -5.590 3.174 -6.077 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -6.340 3.827 -8.325 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -6.372 5.193 -7.184 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -5.065 5.067 -8.384 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -4.696 1.986 -8.035 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -3.312 3.105 -8.077 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -3.537 2.019 -6.685 1.00 0.00 H new ATOM 553 N ALA A 74 -3.829 5.414 -2.231 1.00 0.00 N ATOM 554 CA ALA A 74 -3.450 6.467 -1.304 1.00 0.00 C ATOM 555 C ALA A 74 -2.770 5.845 -0.083 1.00 0.00 C ATOM 556 O ALA A 74 -3.289 5.924 1.029 1.00 0.00 O ATOM 557 CB ALA A 74 -4.686 7.287 -0.929 1.00 0.00 C ATOM 0 H ALA A 74 -4.303 4.619 -1.803 1.00 0.00 H new ATOM 0 HA ALA A 74 -2.736 7.148 -1.768 1.00 0.00 H new ATOM 0 HB1 ALA A 74 -4.401 8.077 -0.234 1.00 0.00 H new ATOM 0 HB2 ALA A 74 -5.114 7.731 -1.827 1.00 0.00 H new ATOM 0 HB3 ALA A 74 -5.424 6.638 -0.458 1.00 0.00 H new ATOM 563 N PRO A 75 -1.586 5.225 -0.338 1.00 0.00 N ATOM 564 CA PRO A 75 -0.830 4.590 0.728 1.00 0.00 C ATOM 565 C PRO A 75 -0.133 5.633 1.603 1.00 0.00 C ATOM 566 O PRO A 75 0.083 5.407 2.792 1.00 0.00 O ATOM 567 CB PRO A 75 0.145 3.663 0.019 1.00 0.00 C ATOM 568 CG PRO A 75 0.219 4.154 -1.417 1.00 0.00 C ATOM 569 CD PRO A 75 -0.940 5.112 -1.642 1.00 0.00 C ATOM 0 HA PRO A 75 -1.463 4.031 1.417 1.00 0.00 H new ATOM 0 HB2 PRO A 75 1.126 3.692 0.493 1.00 0.00 H new ATOM 0 HB3 PRO A 75 -0.198 2.629 0.061 1.00 0.00 H new ATOM 0 HG2 PRO A 75 1.170 4.655 -1.601 1.00 0.00 H new ATOM 0 HG3 PRO A 75 0.161 3.315 -2.111 1.00 0.00 H new ATOM 0 HD2 PRO A 75 -0.589 6.082 -1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 75 -1.630 4.729 -2.394 1.00 0.00 H new ATOM 577 N TRP A 76 0.199 6.755 0.980 1.00 0.00 N ATOM 578 CA TRP A 76 0.866 7.834 1.688 1.00 0.00 C ATOM 579 C TRP A 76 -0.209 8.740 2.292 1.00 0.00 C ATOM 580 O TRP A 76 -0.005 9.332 3.350 1.00 0.00 O ATOM 581 CB TRP A 76 1.828 8.583 0.763 1.00 0.00 C ATOM 582 CG TRP A 76 1.133 9.401 -0.327 1.00 0.00 C ATOM 583 CD1 TRP A 76 0.702 10.668 -0.260 1.00 0.00 C ATOM 584 CD2 TRP A 76 0.805 8.954 -1.660 1.00 0.00 C ATOM 585 NE1 TRP A 76 0.122 11.069 -1.446 1.00 0.00 N ATOM 586 CE2 TRP A 76 0.187 9.993 -2.324 1.00 0.00 C ATOM 587 CE3 TRP A 76 1.023 7.713 -2.282 1.00 0.00 C ATOM 588 CZ2 TRP A 76 -0.264 9.897 -3.646 1.00 0.00 C ATOM 589 CZ3 TRP A 76 0.566 7.633 -3.603 1.00 0.00 C ATOM 590 CH2 TRP A 76 -0.058 8.669 -4.287 1.00 0.00 C ATOM 0 H TRP A 76 0.018 6.940 -0.007 1.00 0.00 H new ATOM 0 HA TRP A 76 1.484 7.441 2.496 1.00 0.00 H new ATOM 0 HB2 TRP A 76 2.448 9.249 1.363 1.00 0.00 H new ATOM 0 HB3 TRP A 76 2.497 7.863 0.292 1.00 0.00 H new ATOM 0 HD1 TRP A 76 0.797 11.297 0.613 1.00 0.00 H new ATOM 0 HE1 TRP A 76 -0.280 11.986 -1.642 1.00 0.00 H new ATOM 0 HE3 TRP A 76 1.505 6.886 -1.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 -0.745 10.726 -4.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 0.709 6.700 -4.128 1.00 0.00 H new ATOM 0 HH2 TRP A 76 -0.382 8.528 -5.307 1.00 0.00 H new ATOM 601 N ASP A 77 -1.332 8.819 1.593 1.00 0.00 N ATOM 602 CA ASP A 77 -2.440 9.642 2.047 1.00 0.00 C ATOM 603 C ASP A 77 -3.259 8.863 3.078 1.00 0.00 C ATOM 604 O ASP A 77 -3.351 9.267 4.236 1.00 0.00 O ATOM 605 CB ASP A 77 -3.366 10.009 0.886 1.00 0.00 C ATOM 606 CG ASP A 77 -3.922 11.433 0.927 1.00 0.00 C ATOM 607 OD1 ASP A 77 -3.211 12.304 1.472 1.00 0.00 O ATOM 608 OD2 ASP A 77 -5.046 11.619 0.412 1.00 0.00 O ATOM 0 H ASP A 77 -1.498 8.326 0.715 1.00 0.00 H new ATOM 0 HA ASP A 77 -2.028 10.553 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 77 -2.822 9.874 -0.049 1.00 0.00 H new ATOM 0 HB3 ASP A 77 -4.202 9.309 0.872 1.00 0.00 H new ATOM 613 N VAL A 78 -3.834 7.761 2.619 1.00 0.00 N ATOM 614 CA VAL A 78 -4.643 6.922 3.487 1.00 0.00 C ATOM 615 C VAL A 78 -5.912 7.679 3.883 1.00 0.00 C ATOM 616 O VAL A 78 -7.020 7.242 3.576 1.00 0.00 O ATOM 617 CB VAL A 78 -3.818 6.467 4.693 1.00 0.00 C ATOM 618 CG1 VAL A 78 -4.717 5.886 5.785 1.00 0.00 C ATOM 619 CG2 VAL A 78 -2.744 5.461 4.274 1.00 0.00 C ATOM 0 H VAL A 78 -3.756 7.430 1.657 1.00 0.00 H new ATOM 0 HA VAL A 78 -4.954 6.018 2.963 1.00 0.00 H new ATOM 0 HB VAL A 78 -3.315 7.342 5.104 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -4.105 5.571 6.630 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -5.427 6.645 6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -5.261 5.028 5.390 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -2.172 5.154 5.149 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.218 4.588 3.826 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.076 5.924 3.548 1.00 0.00 H new