USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 335 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 15 HIS : no HD1:sc= -0.0107 X(o=0.78,f=0.76) USER MOD Set 1.2: A 19 THR OG1 : rot 109:sc= 0.791 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc=0.000116 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -28:sc= 0.06 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -160:sc= -0.29 (180deg=-0.978) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.155 K(o=-0.16,f=-1.5) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.770 4.164 10.438 1.00 0.00 N ATOM 78 CA GLU A 5 1.302 3.969 10.693 1.00 0.00 C ATOM 79 C GLU A 5 0.570 3.663 9.374 1.00 0.00 C ATOM 80 O GLU A 5 -0.052 2.628 9.228 1.00 0.00 O ATOM 81 CB GLU A 5 0.725 5.255 11.325 1.00 0.00 C ATOM 82 CG GLU A 5 0.816 5.186 12.858 1.00 0.00 C ATOM 83 CD GLU A 5 0.382 6.526 13.454 1.00 0.00 C ATOM 84 OE1 GLU A 5 -0.804 6.815 13.411 1.00 0.00 O ATOM 85 OE2 GLU A 5 1.241 7.241 13.944 1.00 0.00 O ATOM 0 HA GLU A 5 1.161 3.129 11.373 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.273 6.124 10.961 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.314 5.382 11.021 1.00 0.00 H new ATOM 0 HG2 GLU A 5 0.180 4.385 13.235 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.836 4.954 13.163 1.00 0.00 H new ATOM 92 N GLU A 6 0.623 4.555 8.423 1.00 0.00 N ATOM 93 CA GLU A 6 -0.087 4.309 7.130 1.00 0.00 C ATOM 94 C GLU A 6 0.401 2.990 6.527 1.00 0.00 C ATOM 95 O GLU A 6 -0.363 2.230 5.967 1.00 0.00 O ATOM 96 CB GLU A 6 0.188 5.448 6.134 1.00 0.00 C ATOM 97 CG GLU A 6 -0.410 6.783 6.639 1.00 0.00 C ATOM 98 CD GLU A 6 -0.850 7.645 5.448 1.00 0.00 C ATOM 99 OE1 GLU A 6 -1.892 7.353 4.883 1.00 0.00 O ATOM 100 OE2 GLU A 6 -0.139 8.581 5.123 1.00 0.00 O ATOM 0 H GLU A 6 1.125 5.441 8.482 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.158 4.261 7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.263 5.558 5.990 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.240 5.198 5.163 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.262 6.586 7.290 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.329 7.320 7.234 1.00 0.00 H new ATOM 107 N LEU A 7 1.670 2.718 6.639 1.00 0.00 N ATOM 108 CA LEU A 7 2.221 1.453 6.078 1.00 0.00 C ATOM 109 C LEU A 7 1.375 0.274 6.575 1.00 0.00 C ATOM 110 O LEU A 7 0.877 -0.518 5.801 1.00 0.00 O ATOM 111 CB LEU A 7 3.672 1.296 6.559 1.00 0.00 C ATOM 112 CG LEU A 7 4.190 -0.127 6.302 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.976 -0.500 4.836 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.686 -0.180 6.625 1.00 0.00 C ATOM 0 H LEU A 7 2.354 3.321 7.097 1.00 0.00 H new ATOM 0 HA LEU A 7 2.197 1.476 4.989 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.309 2.016 6.045 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.732 1.521 7.624 1.00 0.00 H new ATOM 0 HG LEU A 7 3.647 -0.831 6.933 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.345 -1.510 4.660 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.913 -0.456 4.601 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.517 0.200 4.200 1.00 0.00 H new ATOM 0 HD21 LEU A 7 6.062 -1.187 6.445 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.221 0.526 5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.842 0.084 7.671 1.00 0.00 H new ATOM 126 N ALA A 8 1.220 0.153 7.866 1.00 0.00 N ATOM 127 CA ALA A 8 0.418 -0.974 8.423 1.00 0.00 C ATOM 128 C ALA A 8 -0.977 -0.989 7.793 1.00 0.00 C ATOM 129 O ALA A 8 -1.578 -2.031 7.621 1.00 0.00 O ATOM 130 CB ALA A 8 0.288 -0.801 9.938 1.00 0.00 C ATOM 0 H ALA A 8 1.615 0.787 8.560 1.00 0.00 H new ATOM 0 HA ALA A 8 0.920 -1.915 8.199 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.298 -1.623 10.349 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.280 -0.800 10.391 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.211 0.144 10.155 1.00 0.00 H new ATOM 136 N ALA A 9 -1.502 0.156 7.455 1.00 0.00 N ATOM 137 CA ALA A 9 -2.862 0.202 6.847 1.00 0.00 C ATOM 138 C ALA A 9 -2.821 -0.358 5.422 1.00 0.00 C ATOM 139 O ALA A 9 -3.738 -1.020 4.980 1.00 0.00 O ATOM 140 CB ALA A 9 -3.353 1.650 6.811 1.00 0.00 C ATOM 0 H ALA A 9 -1.048 1.062 7.573 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.542 -0.403 7.447 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.348 1.686 6.367 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.394 2.045 7.826 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.667 2.252 6.215 1.00 0.00 H new ATOM 146 N ALA A 10 -1.768 -0.095 4.698 1.00 0.00 N ATOM 147 CA ALA A 10 -1.678 -0.610 3.301 1.00 0.00 C ATOM 148 C ALA A 10 -1.612 -2.141 3.318 1.00 0.00 C ATOM 149 O ALA A 10 -2.241 -2.810 2.520 1.00 0.00 O ATOM 150 CB ALA A 10 -0.419 -0.054 2.633 1.00 0.00 C ATOM 0 H ALA A 10 -0.967 0.453 5.012 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.559 -0.293 2.742 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.353 -0.430 1.612 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.467 1.035 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.460 -0.370 3.194 1.00 0.00 H new ATOM 156 N ARG A 11 -0.854 -2.702 4.221 1.00 0.00 N ATOM 157 CA ARG A 11 -0.751 -4.186 4.286 1.00 0.00 C ATOM 158 C ARG A 11 -2.143 -4.776 4.504 1.00 0.00 C ATOM 159 O ARG A 11 -2.493 -5.797 3.946 1.00 0.00 O ATOM 160 CB ARG A 11 0.156 -4.587 5.451 1.00 0.00 C ATOM 161 CG ARG A 11 1.611 -4.279 5.099 1.00 0.00 C ATOM 162 CD ARG A 11 2.526 -4.789 6.214 1.00 0.00 C ATOM 163 NE ARG A 11 2.488 -6.278 6.244 1.00 0.00 N ATOM 164 CZ ARG A 11 3.401 -6.942 6.898 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.349 -6.300 7.526 1.00 0.00 N ATOM 166 NH2 ARG A 11 3.368 -8.246 6.925 1.00 0.00 N ATOM 0 H ARG A 11 -0.303 -2.197 4.915 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.331 -4.563 3.354 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.133 -4.046 6.352 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.040 -5.649 5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.875 -4.752 4.153 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.745 -3.205 4.967 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.546 -4.444 6.048 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.205 -4.387 7.175 1.00 0.00 H new ATOM 0 HE ARG A 11 1.748 -6.779 5.753 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.375 -5.281 7.505 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.063 -6.818 8.038 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.628 -8.748 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 11 4.082 -8.764 7.437 1.00 0.00 H new ATOM 180 N ALA A 12 -2.941 -4.137 5.316 1.00 0.00 N ATOM 181 CA ALA A 12 -4.312 -4.654 5.580 1.00 0.00 C ATOM 182 C ALA A 12 -5.103 -4.707 4.272 1.00 0.00 C ATOM 183 O ALA A 12 -5.813 -5.655 4.005 1.00 0.00 O ATOM 184 CB ALA A 12 -5.022 -3.727 6.568 1.00 0.00 C ATOM 0 H ALA A 12 -2.701 -3.277 5.809 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.246 -5.657 6.002 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.026 -4.103 6.763 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.460 -3.691 7.501 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.086 -2.725 6.145 1.00 0.00 H new ATOM 190 N ALA A 13 -4.989 -3.696 3.454 1.00 0.00 N ATOM 191 CA ALA A 13 -5.741 -3.698 2.168 1.00 0.00 C ATOM 192 C ALA A 13 -5.407 -4.976 1.389 1.00 0.00 C ATOM 193 O ALA A 13 -6.260 -5.568 0.758 1.00 0.00 O ATOM 194 CB ALA A 13 -5.365 -2.458 1.347 1.00 0.00 C ATOM 0 H ALA A 13 -4.410 -2.873 3.620 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.812 -3.672 2.367 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.917 -2.463 0.407 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.615 -1.559 1.910 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.295 -2.470 1.139 1.00 0.00 H new ATOM 200 N LEU A 14 -4.175 -5.413 1.436 1.00 0.00 N ATOM 201 CA LEU A 14 -3.800 -6.660 0.704 1.00 0.00 C ATOM 202 C LEU A 14 -4.551 -7.843 1.328 1.00 0.00 C ATOM 203 O LEU A 14 -4.919 -8.786 0.652 1.00 0.00 O ATOM 204 CB LEU A 14 -2.274 -6.872 0.803 1.00 0.00 C ATOM 205 CG LEU A 14 -1.873 -8.289 0.349 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.299 -8.517 -1.102 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.353 -8.432 0.449 1.00 0.00 C ATOM 0 H LEU A 14 -3.416 -4.963 1.947 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.071 -6.579 -0.349 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.762 -6.132 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.949 -6.712 1.831 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.366 -9.023 0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.011 -9.521 -1.412 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.380 -8.408 -1.185 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.810 -7.784 -1.744 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.060 -9.432 0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.125 -7.692 -0.192 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.040 -8.274 1.481 1.00 0.00 H new ATOM 219 N HIS A 15 -4.776 -7.802 2.614 1.00 0.00 N ATOM 220 CA HIS A 15 -5.490 -8.920 3.289 1.00 0.00 C ATOM 221 C HIS A 15 -6.981 -8.859 2.999 1.00 0.00 C ATOM 222 O HIS A 15 -7.617 -9.870 2.789 1.00 0.00 O ATOM 223 CB HIS A 15 -5.263 -8.828 4.798 1.00 0.00 C ATOM 224 CG HIS A 15 -5.891 -10.014 5.475 1.00 0.00 C ATOM 225 ND1 HIS A 15 -6.780 -9.879 6.530 1.00 0.00 N ATOM 226 CD2 HIS A 15 -5.771 -11.365 5.258 1.00 0.00 C ATOM 227 CE1 HIS A 15 -7.157 -11.116 6.904 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.570 -12.059 6.161 1.00 0.00 N ATOM 0 H HIS A 15 -4.494 -7.038 3.227 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.099 -9.864 2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.195 -8.796 5.014 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.694 -7.905 5.185 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.150 -11.820 4.501 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.850 -11.321 7.707 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -6.683 -13.070 6.239 1.00 0.00 H new ATOM 236 N ASP A 16 -7.560 -7.699 3.015 1.00 0.00 N ATOM 237 CA ASP A 16 -9.024 -7.619 2.775 1.00 0.00 C ATOM 238 C ASP A 16 -9.360 -7.787 1.288 1.00 0.00 C ATOM 239 O ASP A 16 -10.370 -8.366 0.943 1.00 0.00 O ATOM 240 CB ASP A 16 -9.548 -6.271 3.267 1.00 0.00 C ATOM 241 CG ASP A 16 -11.068 -6.227 3.112 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.712 -7.184 3.508 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.563 -5.235 2.601 1.00 0.00 O ATOM 0 H ASP A 16 -7.091 -6.809 3.182 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.502 -8.431 3.324 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.274 -6.122 4.311 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.090 -5.461 2.698 1.00 0.00 H new ATOM 248 N LEU A 17 -8.549 -7.275 0.403 1.00 0.00 N ATOM 249 CA LEU A 17 -8.881 -7.409 -1.050 1.00 0.00 C ATOM 250 C LEU A 17 -8.701 -8.858 -1.520 1.00 0.00 C ATOM 251 O LEU A 17 -9.361 -9.289 -2.446 1.00 0.00 O ATOM 252 CB LEU A 17 -7.990 -6.488 -1.906 1.00 0.00 C ATOM 253 CG LEU A 17 -8.406 -5.018 -1.745 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.418 -4.140 -2.520 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.833 -4.792 -2.296 1.00 0.00 C ATOM 0 H LEU A 17 -7.684 -6.777 0.614 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.924 -7.116 -1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.947 -6.609 -1.613 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.062 -6.778 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.398 -4.758 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.701 -3.093 -2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.413 -4.286 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.435 -4.416 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.109 -3.745 -2.173 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.860 -5.052 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.537 -5.420 -1.750 1.00 0.00 H new ATOM 267 N MET A 18 -7.815 -9.613 -0.915 1.00 0.00 N ATOM 268 CA MET A 18 -7.603 -11.029 -1.362 1.00 0.00 C ATOM 269 C MET A 18 -8.304 -11.999 -0.408 1.00 0.00 C ATOM 270 O MET A 18 -8.256 -13.199 -0.592 1.00 0.00 O ATOM 271 CB MET A 18 -6.097 -11.322 -1.402 1.00 0.00 C ATOM 272 CG MET A 18 -5.850 -12.817 -1.634 1.00 0.00 C ATOM 273 SD MET A 18 -4.199 -13.049 -2.340 1.00 0.00 S ATOM 274 CE MET A 18 -4.666 -12.845 -4.076 1.00 0.00 C ATOM 0 H MET A 18 -7.231 -9.313 -0.134 1.00 0.00 H new ATOM 0 HA MET A 18 -8.027 -11.162 -2.357 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.628 -10.742 -2.197 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.635 -11.011 -0.465 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.936 -13.362 -0.694 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.606 -13.222 -2.307 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.782 -12.951 -4.705 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.398 -13.605 -4.348 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.099 -11.855 -4.222 1.00 0.00 H new ATOM 284 N THR A 19 -8.965 -11.497 0.602 1.00 0.00 N ATOM 285 CA THR A 19 -9.676 -12.401 1.559 1.00 0.00 C ATOM 286 C THR A 19 -11.162 -12.481 1.185 1.00 0.00 C ATOM 287 O THR A 19 -11.840 -13.432 1.521 1.00 0.00 O ATOM 288 CB THR A 19 -9.527 -11.853 2.983 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.190 -12.045 3.422 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.475 -12.594 3.926 1.00 0.00 C ATOM 0 H THR A 19 -9.044 -10.501 0.807 1.00 0.00 H new ATOM 0 HA THR A 19 -9.241 -13.399 1.509 1.00 0.00 H new ATOM 0 HB THR A 19 -9.771 -10.791 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.731 -11.180 3.461 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.365 -12.200 4.936 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.503 -12.454 3.592 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.234 -13.657 3.923 1.00 0.00 H new ATOM 298 N GLY A 20 -11.678 -11.499 0.496 1.00 0.00 N ATOM 299 CA GLY A 20 -13.120 -11.546 0.117 1.00 0.00 C ATOM 300 C GLY A 20 -13.577 -10.180 -0.401 1.00 0.00 C ATOM 301 O GLY A 20 -13.823 -10.005 -1.578 1.00 0.00 O ATOM 0 H GLY A 20 -11.169 -10.673 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.277 -12.305 -0.650 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.721 -11.835 0.979 1.00 0.00 H new ATOM 305 N LYS A 21 -13.706 -9.211 0.470 1.00 0.00 N ATOM 306 CA LYS A 21 -14.158 -7.858 0.028 1.00 0.00 C ATOM 307 C LYS A 21 -13.408 -7.449 -1.243 1.00 0.00 C ATOM 308 O LYS A 21 -12.204 -7.566 -1.328 1.00 0.00 O ATOM 309 CB LYS A 21 -13.885 -6.838 1.138 1.00 0.00 C ATOM 310 CG LYS A 21 -14.449 -7.361 2.464 1.00 0.00 C ATOM 311 CD LYS A 21 -14.574 -6.207 3.463 1.00 0.00 C ATOM 312 CE LYS A 21 -15.155 -6.730 4.777 1.00 0.00 C ATOM 313 NZ LYS A 21 -15.318 -5.598 5.733 1.00 0.00 N ATOM 0 H LYS A 21 -13.518 -9.299 1.469 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.227 -7.888 -0.182 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.813 -6.663 1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.343 -5.881 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.424 -7.820 2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.796 -8.135 2.868 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.597 -5.757 3.639 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.216 -5.426 3.055 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -16.117 -7.209 4.596 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.497 -7.487 5.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.713 -5.953 6.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.392 -5.160 5.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.963 -4.890 5.326 1.00 0.00 H new ATOM 327 N ARG A 22 -14.118 -6.983 -2.236 1.00 0.00 N ATOM 328 CA ARG A 22 -13.460 -6.578 -3.515 1.00 0.00 C ATOM 329 C ARG A 22 -13.137 -5.080 -3.494 1.00 0.00 C ATOM 330 O ARG A 22 -12.390 -4.594 -4.320 1.00 0.00 O ATOM 331 CB ARG A 22 -14.412 -6.870 -4.683 1.00 0.00 C ATOM 332 CG ARG A 22 -15.850 -6.553 -4.265 1.00 0.00 C ATOM 333 CD ARG A 22 -16.740 -6.489 -5.507 1.00 0.00 C ATOM 334 NE ARG A 22 -16.236 -5.431 -6.427 1.00 0.00 N ATOM 335 CZ ARG A 22 -16.638 -5.399 -7.668 1.00 0.00 C ATOM 336 NH1 ARG A 22 -17.479 -6.297 -8.104 1.00 0.00 N ATOM 337 NH2 ARG A 22 -16.200 -4.470 -8.473 1.00 0.00 N ATOM 0 H ARG A 22 -15.131 -6.865 -2.217 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.534 -7.140 -3.633 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.134 -6.271 -5.550 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.331 -7.916 -4.979 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -16.218 -7.317 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.884 -5.603 -3.731 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.745 -7.454 -6.014 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.769 -6.275 -5.219 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.576 -4.731 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.821 -7.023 -7.475 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -17.794 -6.273 -9.074 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.543 -3.768 -8.132 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.515 -4.446 -9.443 1.00 0.00 H new ATOM 351 N VAL A 23 -13.717 -4.341 -2.578 1.00 0.00 N ATOM 352 CA VAL A 23 -13.473 -2.858 -2.520 1.00 0.00 C ATOM 353 C VAL A 23 -12.750 -2.472 -1.221 1.00 0.00 C ATOM 354 O VAL A 23 -12.967 -3.051 -0.175 1.00 0.00 O ATOM 355 CB VAL A 23 -14.836 -2.134 -2.619 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.529 -2.072 -1.252 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.628 -0.711 -3.143 1.00 0.00 C ATOM 0 H VAL A 23 -14.351 -4.699 -1.864 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.833 -2.560 -3.350 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.469 -2.696 -3.305 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.485 -1.558 -1.352 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.698 -3.084 -0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.897 -1.530 -0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.591 -0.204 -3.211 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.977 -0.164 -2.461 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.168 -0.750 -4.130 1.00 0.00 H new ATOM 367 N ALA A 24 -11.895 -1.482 -1.291 1.00 0.00 N ATOM 368 CA ALA A 24 -11.150 -1.021 -0.080 1.00 0.00 C ATOM 369 C ALA A 24 -10.825 0.468 -0.237 1.00 0.00 C ATOM 370 O ALA A 24 -10.409 0.908 -1.292 1.00 0.00 O ATOM 371 CB ALA A 24 -9.848 -1.815 0.064 1.00 0.00 C ATOM 0 H ALA A 24 -11.680 -0.968 -2.145 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.762 -1.178 0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.310 -1.474 0.948 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.078 -2.876 0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.228 -1.661 -0.819 1.00 0.00 H new ATOM 377 N THR A 25 -11.023 1.248 0.797 1.00 0.00 N ATOM 378 CA THR A 25 -10.741 2.720 0.715 1.00 0.00 C ATOM 379 C THR A 25 -9.508 3.063 1.563 1.00 0.00 C ATOM 380 O THR A 25 -9.193 2.383 2.520 1.00 0.00 O ATOM 381 CB THR A 25 -11.948 3.487 1.266 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.384 2.877 2.471 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.086 3.466 0.243 1.00 0.00 C ATOM 0 H THR A 25 -11.370 0.929 1.701 1.00 0.00 H new ATOM 0 HA THR A 25 -10.556 2.996 -0.323 1.00 0.00 H new ATOM 0 HB THR A 25 -11.660 4.520 1.462 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.155 3.367 2.826 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.942 4.013 0.639 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.752 3.936 -0.682 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.376 2.435 0.042 1.00 0.00 H new ATOM 391 N VAL A 26 -8.820 4.131 1.232 1.00 0.00 N ATOM 392 CA VAL A 26 -7.620 4.544 2.031 1.00 0.00 C ATOM 393 C VAL A 26 -7.600 6.070 2.136 1.00 0.00 C ATOM 394 O VAL A 26 -7.806 6.771 1.166 1.00 0.00 O ATOM 395 CB VAL A 26 -6.328 4.059 1.347 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.185 4.021 2.367 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.550 2.657 0.778 1.00 0.00 C ATOM 0 H VAL A 26 -9.038 4.736 0.441 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.677 4.099 3.024 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.068 4.744 0.540 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.273 3.677 1.879 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.025 5.020 2.772 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.442 3.338 3.177 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.637 2.312 0.293 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.812 1.974 1.586 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.360 2.684 0.049 1.00 0.00 H new ATOM 529 N GLU A 34 -10.334 4.266 -4.347 1.00 0.00 N ATOM 530 CA GLU A 34 -10.792 2.840 -4.315 1.00 0.00 C ATOM 531 C GLU A 34 -9.831 1.943 -5.110 1.00 0.00 C ATOM 532 O GLU A 34 -9.154 2.379 -6.020 1.00 0.00 O ATOM 533 CB GLU A 34 -12.198 2.751 -4.932 1.00 0.00 C ATOM 534 CG GLU A 34 -13.016 3.989 -4.544 1.00 0.00 C ATOM 535 CD GLU A 34 -12.605 5.178 -5.418 1.00 0.00 C ATOM 536 OE1 GLU A 34 -11.742 5.000 -6.260 1.00 0.00 O ATOM 537 OE2 GLU A 34 -13.164 6.246 -5.228 1.00 0.00 O ATOM 0 HA GLU A 34 -10.811 2.499 -3.280 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.125 2.678 -6.017 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.701 1.848 -4.585 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.080 3.786 -4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.856 4.227 -3.492 1.00 0.00 H new ATOM 544 N PHE A 35 -9.790 0.683 -4.766 1.00 0.00 N ATOM 545 CA PHE A 35 -8.906 -0.294 -5.475 1.00 0.00 C ATOM 546 C PHE A 35 -9.674 -1.610 -5.616 1.00 0.00 C ATOM 547 O PHE A 35 -10.321 -2.055 -4.689 1.00 0.00 O ATOM 548 CB PHE A 35 -7.643 -0.525 -4.642 1.00 0.00 C ATOM 549 CG PHE A 35 -6.662 0.610 -4.855 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.093 0.810 -6.116 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.308 1.449 -3.789 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.173 1.846 -6.318 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.388 2.486 -3.991 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.819 2.684 -5.255 1.00 0.00 C ATOM 0 H PHE A 35 -10.342 0.280 -4.009 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.622 0.085 -6.457 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.903 -0.597 -3.586 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.182 -1.472 -4.922 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.364 0.163 -6.937 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.744 1.296 -2.813 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.737 1.998 -7.294 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.117 3.134 -3.170 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.108 3.482 -5.409 1.00 0.00 H new ATOM 564 N THR A 36 -9.611 -2.233 -6.768 1.00 0.00 N ATOM 565 CA THR A 36 -10.341 -3.524 -6.982 1.00 0.00 C ATOM 566 C THR A 36 -9.337 -4.638 -7.273 1.00 0.00 C ATOM 567 O THR A 36 -8.252 -4.399 -7.763 1.00 0.00 O ATOM 568 CB THR A 36 -11.290 -3.374 -8.174 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.615 -2.710 -9.233 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.511 -2.556 -7.754 1.00 0.00 C ATOM 0 H THR A 36 -9.082 -1.901 -7.575 1.00 0.00 H new ATOM 0 HA THR A 36 -10.910 -3.774 -6.086 1.00 0.00 H new ATOM 0 HB THR A 36 -11.613 -4.360 -8.509 1.00 0.00 H new ATOM 0 HG1 THR A 36 -11.220 -2.615 -9.998 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.187 -2.449 -8.603 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.028 -3.065 -6.940 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.190 -1.570 -7.419 1.00 0.00 H new ATOM 578 N ALA A 37 -9.692 -5.854 -6.965 1.00 0.00 N ATOM 579 CA ALA A 37 -8.759 -6.990 -7.214 1.00 0.00 C ATOM 580 C ALA A 37 -8.149 -6.897 -8.623 1.00 0.00 C ATOM 581 O ALA A 37 -7.138 -7.511 -8.902 1.00 0.00 O ATOM 582 CB ALA A 37 -9.525 -8.309 -7.082 1.00 0.00 C ATOM 0 H ALA A 37 -10.588 -6.111 -6.551 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.953 -6.947 -6.482 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.847 -9.143 -7.263 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.940 -8.390 -6.077 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.334 -8.334 -7.812 1.00 0.00 H new ATOM 588 N THR A 38 -8.749 -6.154 -9.518 1.00 0.00 N ATOM 589 CA THR A 38 -8.191 -6.059 -10.896 1.00 0.00 C ATOM 590 C THR A 38 -6.930 -5.188 -10.905 1.00 0.00 C ATOM 591 O THR A 38 -6.115 -5.290 -11.799 1.00 0.00 O ATOM 592 CB THR A 38 -9.238 -5.441 -11.824 1.00 0.00 C ATOM 593 OG1 THR A 38 -10.497 -6.059 -11.592 1.00 0.00 O ATOM 594 CG2 THR A 38 -8.823 -5.657 -13.281 1.00 0.00 C ATOM 0 H THR A 38 -9.597 -5.612 -9.353 1.00 0.00 H new ATOM 0 HA THR A 38 -7.931 -7.060 -11.240 1.00 0.00 H new ATOM 0 HB THR A 38 -9.314 -4.372 -11.625 1.00 0.00 H new ATOM 0 HG1 THR A 38 -11.170 -5.663 -12.184 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.570 -5.216 -13.941 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.857 -5.184 -13.458 1.00 0.00 H new ATOM 0 HG23 THR A 38 -8.746 -6.725 -13.483 1.00 0.00 H new ATOM 602 N SER A 39 -6.763 -4.328 -9.925 1.00 0.00 N ATOM 603 CA SER A 39 -5.549 -3.442 -9.888 1.00 0.00 C ATOM 604 C SER A 39 -4.641 -3.863 -8.721 1.00 0.00 C ATOM 605 O SER A 39 -3.793 -3.116 -8.275 1.00 0.00 O ATOM 606 CB SER A 39 -5.992 -1.985 -9.717 1.00 0.00 C ATOM 607 OG SER A 39 -6.571 -1.815 -8.430 1.00 0.00 O ATOM 0 H SER A 39 -7.413 -4.201 -9.150 1.00 0.00 H new ATOM 0 HA SER A 39 -4.992 -3.538 -10.820 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.138 -1.318 -9.835 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.713 -1.720 -10.490 1.00 0.00 H new ATOM 0 HG SER A 39 -6.965 -2.662 -8.134 1.00 0.00 H new ATOM 613 N VAL A 40 -4.825 -5.058 -8.226 1.00 0.00 N ATOM 614 CA VAL A 40 -3.993 -5.560 -7.086 1.00 0.00 C ATOM 615 C VAL A 40 -2.496 -5.508 -7.444 1.00 0.00 C ATOM 616 O VAL A 40 -1.638 -5.652 -6.588 1.00 0.00 O ATOM 617 CB VAL A 40 -4.430 -7.008 -6.759 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.055 -7.958 -7.901 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.765 -7.499 -5.468 1.00 0.00 C ATOM 0 H VAL A 40 -5.525 -5.718 -8.565 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.143 -4.926 -6.212 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.512 -7.003 -6.630 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.371 -8.971 -7.651 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.551 -7.639 -8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.975 -7.941 -8.049 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.087 -8.519 -5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.682 -7.477 -5.586 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.053 -6.850 -4.641 1.00 0.00 H new ATOM 629 N SER A 41 -2.163 -5.303 -8.695 1.00 0.00 N ATOM 630 CA SER A 41 -0.720 -5.257 -9.082 1.00 0.00 C ATOM 631 C SER A 41 -0.139 -3.861 -8.835 1.00 0.00 C ATOM 632 O SER A 41 0.871 -3.707 -8.174 1.00 0.00 O ATOM 633 CB SER A 41 -0.586 -5.602 -10.565 1.00 0.00 C ATOM 634 OG SER A 41 0.784 -5.533 -10.941 1.00 0.00 O ATOM 0 H SER A 41 -2.824 -5.166 -9.460 1.00 0.00 H new ATOM 0 HA SER A 41 -0.171 -5.978 -8.476 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.977 -6.602 -10.755 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.175 -4.910 -11.166 1.00 0.00 H new ATOM 0 HG SER A 41 0.874 -5.755 -11.891 1.00 0.00 H new ATOM 640 N ASP A 42 -0.757 -2.841 -9.361 1.00 0.00 N ATOM 641 CA ASP A 42 -0.218 -1.469 -9.151 1.00 0.00 C ATOM 642 C ASP A 42 -0.133 -1.182 -7.651 1.00 0.00 C ATOM 643 O ASP A 42 0.693 -0.409 -7.209 1.00 0.00 O ATOM 644 CB ASP A 42 -1.131 -0.445 -9.830 1.00 0.00 C ATOM 645 CG ASP A 42 -2.582 -0.870 -9.642 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.931 -1.931 -10.132 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.317 -0.129 -9.011 1.00 0.00 O ATOM 0 H ASP A 42 -1.606 -2.897 -9.923 1.00 0.00 H new ATOM 0 HA ASP A 42 0.778 -1.397 -9.588 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.970 0.544 -9.402 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.894 -0.375 -10.892 1.00 0.00 H new ATOM 652 N LEU A 43 -0.967 -1.802 -6.858 1.00 0.00 N ATOM 653 CA LEU A 43 -0.896 -1.553 -5.395 1.00 0.00 C ATOM 654 C LEU A 43 0.373 -2.217 -4.857 1.00 0.00 C ATOM 655 O LEU A 43 1.076 -1.657 -4.039 1.00 0.00 O ATOM 656 CB LEU A 43 -2.132 -2.141 -4.701 1.00 0.00 C ATOM 657 CG LEU A 43 -2.123 -1.794 -3.191 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.794 -0.435 -2.957 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.884 -2.872 -2.409 1.00 0.00 C ATOM 0 H LEU A 43 -1.685 -2.462 -7.158 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.870 -0.481 -5.198 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.037 -1.750 -5.165 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.149 -3.223 -4.831 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.089 -1.749 -2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.782 -0.202 -1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.253 0.337 -3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.825 -0.473 -3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.876 -2.625 -1.347 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.914 -2.919 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.404 -3.839 -2.560 1.00 0.00 H new ATOM 671 N LYS A 44 0.681 -3.405 -5.312 1.00 0.00 N ATOM 672 CA LYS A 44 1.916 -4.081 -4.818 1.00 0.00 C ATOM 673 C LYS A 44 3.103 -3.118 -4.969 1.00 0.00 C ATOM 674 O LYS A 44 4.010 -3.108 -4.162 1.00 0.00 O ATOM 675 CB LYS A 44 2.172 -5.362 -5.641 1.00 0.00 C ATOM 676 CG LYS A 44 1.516 -6.569 -4.962 1.00 0.00 C ATOM 677 CD LYS A 44 1.747 -7.819 -5.814 1.00 0.00 C ATOM 678 CE LYS A 44 1.037 -9.016 -5.179 1.00 0.00 C ATOM 679 NZ LYS A 44 1.241 -8.993 -3.703 1.00 0.00 N ATOM 0 H LYS A 44 0.137 -3.930 -5.996 1.00 0.00 H new ATOM 0 HA LYS A 44 1.795 -4.354 -3.770 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.773 -5.241 -6.648 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.244 -5.530 -5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.935 -6.712 -3.966 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.448 -6.393 -4.836 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.372 -7.656 -6.825 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.815 -8.021 -5.899 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -0.028 -8.984 -5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.426 -9.945 -5.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.068 -9.942 -3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.218 -8.705 -3.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.580 -8.316 -3.272 1.00 0.00 H new ATOM 693 N LYS A 45 3.105 -2.312 -5.998 1.00 0.00 N ATOM 694 CA LYS A 45 4.240 -1.360 -6.188 1.00 0.00 C ATOM 695 C LYS A 45 4.138 -0.225 -5.163 1.00 0.00 C ATOM 696 O LYS A 45 5.110 0.147 -4.536 1.00 0.00 O ATOM 697 CB LYS A 45 4.190 -0.778 -7.603 1.00 0.00 C ATOM 698 CG LYS A 45 4.605 -1.853 -8.611 1.00 0.00 C ATOM 699 CD LYS A 45 4.529 -1.289 -10.036 1.00 0.00 C ATOM 700 CE LYS A 45 5.689 -0.317 -10.291 1.00 0.00 C ATOM 701 NZ LYS A 45 5.869 -0.141 -11.760 1.00 0.00 N ATOM 0 H LYS A 45 2.376 -2.271 -6.710 1.00 0.00 H new ATOM 0 HA LYS A 45 5.182 -1.890 -6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.184 -0.423 -7.827 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.855 0.082 -7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.619 -2.192 -8.398 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.953 -2.722 -8.519 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.564 -2.104 -10.759 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.578 -0.776 -10.180 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.483 0.644 -9.820 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.606 -0.701 -9.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.654 0.517 -11.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.083 -1.061 -12.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.995 0.243 -12.173 1.00 0.00 H new ATOM 715 N TYR A 46 2.968 0.322 -4.987 1.00 0.00 N ATOM 716 CA TYR A 46 2.789 1.429 -4.002 1.00 0.00 C ATOM 717 C TYR A 46 3.353 0.993 -2.645 1.00 0.00 C ATOM 718 O TYR A 46 3.811 1.801 -1.861 1.00 0.00 O ATOM 719 CB TYR A 46 1.292 1.726 -3.881 1.00 0.00 C ATOM 720 CG TYR A 46 1.027 2.874 -2.922 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.559 4.145 -3.178 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.225 2.668 -1.787 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.296 5.204 -2.300 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.039 3.730 -0.912 1.00 0.00 C ATOM 725 CZ TYR A 46 0.499 4.997 -1.168 1.00 0.00 C ATOM 726 OH TYR A 46 0.239 6.043 -0.306 1.00 0.00 O ATOM 0 H TYR A 46 2.121 0.049 -5.486 1.00 0.00 H new ATOM 0 HA TYR A 46 3.316 2.325 -4.330 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.888 1.971 -4.863 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.770 0.834 -3.535 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.172 4.308 -4.052 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.188 1.690 -1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.709 6.182 -2.497 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.657 3.571 -0.041 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.330 5.729 0.427 1.00 0.00 H new ATOM 736 N ILE A 47 3.333 -0.284 -2.370 1.00 0.00 N ATOM 737 CA ILE A 47 3.873 -0.775 -1.070 1.00 0.00 C ATOM 738 C ILE A 47 5.401 -0.819 -1.147 1.00 0.00 C ATOM 739 O ILE A 47 6.091 -0.582 -0.175 1.00 0.00 O ATOM 740 CB ILE A 47 3.322 -2.178 -0.778 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.822 -2.084 -0.479 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.039 -2.772 0.440 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.214 -3.488 -0.465 1.00 0.00 C ATOM 0 H ILE A 47 2.966 -1.007 -2.989 1.00 0.00 H new ATOM 0 HA ILE A 47 3.569 -0.103 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 47 3.487 -2.816 -1.646 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.662 -1.598 0.483 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.328 -1.470 -1.232 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.645 -3.768 0.644 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.108 -2.839 0.236 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.875 -2.132 1.307 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.147 -3.420 -0.252 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.361 -3.958 -1.437 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.700 -4.087 0.305 1.00 0.00 H new ATOM 755 N ALA A 48 5.936 -1.116 -2.300 1.00 0.00 N ATOM 756 CA ALA A 48 7.417 -1.171 -2.445 1.00 0.00 C ATOM 757 C ALA A 48 7.995 0.248 -2.445 1.00 0.00 C ATOM 758 O ALA A 48 9.059 0.498 -1.910 1.00 0.00 O ATOM 759 CB ALA A 48 7.770 -1.862 -3.764 1.00 0.00 C ATOM 0 H ALA A 48 5.410 -1.323 -3.149 1.00 0.00 H new ATOM 0 HA ALA A 48 7.839 -1.730 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.854 -1.904 -3.874 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.365 -2.874 -3.764 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.343 -1.300 -4.595 1.00 0.00 H new ATOM 765 N GLU A 49 7.309 1.178 -3.053 1.00 0.00 N ATOM 766 CA GLU A 49 7.827 2.574 -3.103 1.00 0.00 C ATOM 767 C GLU A 49 7.837 3.194 -1.701 1.00 0.00 C ATOM 768 O GLU A 49 8.701 3.984 -1.379 1.00 0.00 O ATOM 769 CB GLU A 49 6.948 3.416 -4.032 1.00 0.00 C ATOM 770 CG GLU A 49 7.652 4.739 -4.339 1.00 0.00 C ATOM 771 CD GLU A 49 8.825 4.486 -5.289 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.578 4.053 -6.402 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.950 4.729 -4.885 1.00 0.00 O ATOM 0 H GLU A 49 6.413 1.031 -3.517 1.00 0.00 H new ATOM 0 HA GLU A 49 8.848 2.555 -3.484 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.752 2.873 -4.956 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.982 3.606 -3.563 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.950 5.440 -4.790 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.010 5.195 -3.416 1.00 0.00 H new ATOM 780 N LEU A 50 6.895 2.854 -0.859 1.00 0.00 N ATOM 781 CA LEU A 50 6.903 3.459 0.513 1.00 0.00 C ATOM 782 C LEU A 50 8.040 2.844 1.333 1.00 0.00 C ATOM 783 O LEU A 50 8.629 3.501 2.166 1.00 0.00 O ATOM 784 CB LEU A 50 5.562 3.242 1.252 1.00 0.00 C ATOM 785 CG LEU A 50 4.464 4.166 0.686 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.129 3.856 1.393 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.836 5.651 0.912 1.00 0.00 C ATOM 0 H LEU A 50 6.136 2.200 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 50 7.050 4.533 0.401 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.253 2.201 1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.693 3.437 2.316 1.00 0.00 H new ATOM 0 HG LEU A 50 4.369 3.990 -0.385 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.348 4.506 0.998 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.858 2.815 1.218 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.236 4.028 2.464 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.050 6.289 0.507 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.942 5.841 1.980 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.778 5.871 0.409 1.00 0.00 H new ATOM 799 N GLU A 51 8.367 1.599 1.110 1.00 0.00 N ATOM 800 CA GLU A 51 9.477 0.989 1.895 1.00 0.00 C ATOM 801 C GLU A 51 10.788 1.703 1.544 1.00 0.00 C ATOM 802 O GLU A 51 11.686 1.796 2.358 1.00 0.00 O ATOM 803 CB GLU A 51 9.595 -0.512 1.582 1.00 0.00 C ATOM 804 CG GLU A 51 8.498 -1.283 2.321 1.00 0.00 C ATOM 805 CD GLU A 51 8.785 -1.276 3.824 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.683 -1.990 4.240 1.00 0.00 O ATOM 807 OE2 GLU A 51 8.102 -0.556 4.534 1.00 0.00 O ATOM 0 H GLU A 51 7.920 0.986 0.428 1.00 0.00 H new ATOM 0 HA GLU A 51 9.270 1.101 2.959 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.508 -0.677 0.508 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.576 -0.880 1.882 1.00 0.00 H new ATOM 0 HG2 GLU A 51 7.526 -0.830 2.125 1.00 0.00 H new ATOM 0 HG3 GLU A 51 8.451 -2.309 1.955 1.00 0.00 H new ATOM 814 N VAL A 52 10.907 2.214 0.343 1.00 0.00 N ATOM 815 CA VAL A 52 12.161 2.924 -0.045 1.00 0.00 C ATOM 816 C VAL A 52 12.115 4.371 0.461 1.00 0.00 C ATOM 817 O VAL A 52 13.132 5.023 0.590 1.00 0.00 O ATOM 818 CB VAL A 52 12.303 2.926 -1.571 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.511 3.776 -1.973 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.504 1.492 -2.072 1.00 0.00 C ATOM 0 H VAL A 52 10.191 2.169 -0.382 1.00 0.00 H new ATOM 0 HA VAL A 52 13.013 2.410 0.400 1.00 0.00 H new ATOM 0 HB VAL A 52 11.399 3.343 -2.015 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.611 3.776 -3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.370 4.798 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.414 3.360 -1.526 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.605 1.497 -3.157 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.406 1.074 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.644 0.884 -1.790 1.00 0.00 H new ATOM 830 N GLN A 53 10.943 4.885 0.737 1.00 0.00 N ATOM 831 CA GLN A 53 10.834 6.295 1.223 1.00 0.00 C ATOM 832 C GLN A 53 10.853 6.310 2.752 1.00 0.00 C ATOM 833 O GLN A 53 10.913 7.356 3.368 1.00 0.00 O ATOM 834 CB GLN A 53 9.525 6.913 0.719 1.00 0.00 C ATOM 835 CG GLN A 53 9.602 7.105 -0.797 1.00 0.00 C ATOM 836 CD GLN A 53 8.278 7.675 -1.309 1.00 0.00 C ATOM 837 OE1 GLN A 53 7.236 7.078 -1.129 1.00 0.00 O ATOM 838 NE2 GLN A 53 8.275 8.815 -1.944 1.00 0.00 N ATOM 0 H GLN A 53 10.056 4.389 0.647 1.00 0.00 H new ATOM 0 HA GLN A 53 11.675 6.875 0.844 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.684 6.267 0.972 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.350 7.871 1.209 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.421 7.779 -1.047 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.813 6.153 -1.284 1.00 0.00 H new ATOM 0 HE21 GLN A 53 9.150 9.317 -2.095 1.00 0.00 H new ATOM 0 HE22 GLN A 53 7.398 9.204 -2.289 1.00 0.00 H new ATOM 847 N THR A 54 10.788 5.153 3.365 1.00 0.00 N ATOM 848 CA THR A 54 10.787 5.069 4.859 1.00 0.00 C ATOM 849 C THR A 54 12.000 4.240 5.312 1.00 0.00 C ATOM 850 O THR A 54 12.387 4.270 6.464 1.00 0.00 O ATOM 851 CB THR A 54 9.445 4.432 5.300 1.00 0.00 C ATOM 852 OG1 THR A 54 8.658 5.421 5.948 1.00 0.00 O ATOM 853 CG2 THR A 54 9.646 3.249 6.262 1.00 0.00 C ATOM 0 H THR A 54 10.735 4.253 2.888 1.00 0.00 H new ATOM 0 HA THR A 54 10.871 6.053 5.320 1.00 0.00 H new ATOM 0 HB THR A 54 8.949 4.053 4.407 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.806 5.028 6.229 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.676 2.838 6.541 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.239 2.478 5.771 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.166 3.592 7.157 1.00 0.00 H new