USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 35 GLN : amide:sc= -2.43! C(o=-2.4!,f=-6.5!) USER MOD Set 1.2: A 45 SER OG : rot -170:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -1.07 F(o=-2.2!,f=-1.1) USER MOD Single : A 19 MET CE :methyl -147:sc= -4.8! (180deg=-6.29!) USER MOD Single : A 22 ASN : amide:sc= -0.0201 X(o=-0.02,f=-0.12) USER MOD Single : A 23 MET CE :methyl -173:sc= 0 (180deg=-0.0282) USER MOD Single : A 25 GLN : amide:sc= 0.371 K(o=0.37,f=-11!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc=-0.00658 K(o=-0.0066,f=-0.94) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.294 K(o=-0.29,f=-1.5) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 77 N SER A 9 -2.461 -4.105 9.817 1.00 0.00 N ATOM 78 CA SER A 9 -3.031 -5.432 9.658 1.00 0.00 C ATOM 79 C SER A 9 -2.205 -6.239 8.654 1.00 0.00 C ATOM 80 O SER A 9 -1.532 -5.668 7.797 1.00 0.00 O ATOM 81 CB SER A 9 -4.490 -5.354 9.204 1.00 0.00 C ATOM 82 OG SER A 9 -5.385 -5.838 10.201 1.00 0.00 O ATOM 0 HA SER A 9 -3.006 -5.933 10.626 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.740 -4.321 8.963 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.617 -5.934 8.290 1.00 0.00 H new ATOM 0 HG SER A 9 -6.306 -5.770 9.874 1.00 0.00 H new ATOM 88 N GLU A 10 -2.283 -7.554 8.793 1.00 0.00 N ATOM 89 CA GLU A 10 -1.552 -8.445 7.909 1.00 0.00 C ATOM 90 C GLU A 10 -2.374 -8.739 6.652 1.00 0.00 C ATOM 91 O GLU A 10 -1.816 -9.026 5.594 1.00 0.00 O ATOM 92 CB GLU A 10 -1.169 -9.740 8.629 1.00 0.00 C ATOM 93 CG GLU A 10 0.012 -10.424 7.937 1.00 0.00 C ATOM 94 CD GLU A 10 1.326 -9.711 8.263 1.00 0.00 C ATOM 95 OE1 GLU A 10 1.826 -9.930 9.388 1.00 0.00 O ATOM 96 OE2 GLU A 10 1.800 -8.964 7.381 1.00 0.00 O ATOM 0 H GLU A 10 -2.842 -8.024 9.505 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.629 -7.949 7.608 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.911 -9.521 9.665 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.024 -10.416 8.649 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.071 -11.465 8.254 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.146 -10.428 6.859 1.00 0.00 H new ATOM 103 N GLU A 11 -3.687 -8.657 6.810 1.00 0.00 N ATOM 104 CA GLU A 11 -4.591 -8.910 5.702 1.00 0.00 C ATOM 105 C GLU A 11 -4.529 -7.762 4.693 1.00 0.00 C ATOM 106 O GLU A 11 -4.457 -7.993 3.487 1.00 0.00 O ATOM 107 CB GLU A 11 -6.022 -9.127 6.199 1.00 0.00 C ATOM 108 CG GLU A 11 -6.333 -10.618 6.342 1.00 0.00 C ATOM 109 CD GLU A 11 -6.669 -11.240 4.985 1.00 0.00 C ATOM 110 OE1 GLU A 11 -7.741 -10.887 4.448 1.00 0.00 O ATOM 111 OE2 GLU A 11 -5.845 -12.054 4.514 1.00 0.00 O ATOM 0 H GLU A 11 -4.146 -8.419 7.689 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.273 -9.825 5.202 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.156 -8.630 7.160 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.726 -8.670 5.503 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.477 -11.131 6.780 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.170 -10.755 7.026 1.00 0.00 H new ATOM 118 N ASP A 12 -4.560 -6.548 5.224 1.00 0.00 N ATOM 119 CA ASP A 12 -4.509 -5.363 4.385 1.00 0.00 C ATOM 120 C ASP A 12 -3.139 -5.281 3.708 1.00 0.00 C ATOM 121 O ASP A 12 -3.051 -5.061 2.501 1.00 0.00 O ATOM 122 CB ASP A 12 -4.703 -4.092 5.214 1.00 0.00 C ATOM 123 CG ASP A 12 -3.414 -3.474 5.760 1.00 0.00 C ATOM 124 OD1 ASP A 12 -2.935 -3.983 6.796 1.00 0.00 O ATOM 125 OD2 ASP A 12 -2.938 -2.505 5.130 1.00 0.00 O ATOM 0 H ASP A 12 -4.620 -6.360 6.225 1.00 0.00 H new ATOM 0 HA ASP A 12 -5.308 -5.438 3.647 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -5.212 -3.350 4.600 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -5.362 -4.319 6.052 1.00 0.00 H new ATOM 130 N LEU A 13 -2.104 -5.464 4.515 1.00 0.00 N ATOM 131 CA LEU A 13 -0.743 -5.414 4.009 1.00 0.00 C ATOM 132 C LEU A 13 -0.649 -6.245 2.728 1.00 0.00 C ATOM 133 O LEU A 13 -0.509 -5.696 1.636 1.00 0.00 O ATOM 134 CB LEU A 13 0.248 -5.841 5.094 1.00 0.00 C ATOM 135 CG LEU A 13 1.327 -4.819 5.457 1.00 0.00 C ATOM 136 CD1 LEU A 13 1.516 -4.737 6.973 1.00 0.00 C ATOM 137 CD2 LEU A 13 2.638 -5.124 4.731 1.00 0.00 C ATOM 0 H LEU A 13 -2.181 -5.647 5.515 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.471 -4.392 3.746 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.314 -6.083 5.996 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.739 -6.758 4.769 1.00 0.00 H new ATOM 0 HG LEU A 13 0.995 -3.837 5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.288 -4.004 7.204 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.578 -4.436 7.441 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.816 -5.713 7.356 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.388 -4.382 5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.988 -6.117 5.014 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.474 -5.091 3.654 1.00 0.00 H new ATOM 149 N LYS A 14 -0.729 -7.556 2.904 1.00 0.00 N ATOM 150 CA LYS A 14 -0.655 -8.468 1.775 1.00 0.00 C ATOM 151 C LYS A 14 -1.429 -7.877 0.595 1.00 0.00 C ATOM 152 O LYS A 14 -0.937 -7.867 -0.532 1.00 0.00 O ATOM 153 CB LYS A 14 -1.127 -9.865 2.184 1.00 0.00 C ATOM 154 CG LYS A 14 0.050 -10.732 2.633 1.00 0.00 C ATOM 155 CD LYS A 14 0.286 -11.885 1.656 1.00 0.00 C ATOM 156 CE LYS A 14 -0.104 -13.225 2.283 1.00 0.00 C ATOM 157 NZ LYS A 14 0.562 -14.342 1.578 1.00 0.00 N ATOM 0 H LYS A 14 -0.844 -8.008 3.811 1.00 0.00 H new ATOM 0 HA LYS A 14 0.378 -8.589 1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.853 -9.785 2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.635 -10.341 1.345 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.950 -10.121 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.145 -11.129 3.629 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.295 -11.722 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.336 -11.909 1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.175 -13.235 3.337 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.186 -13.353 2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.286 -15.243 2.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.275 -14.342 0.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.594 -14.227 1.642 1.00 0.00 H new ATOM 171 N ALA A 15 -2.628 -7.400 0.895 1.00 0.00 N ATOM 172 CA ALA A 15 -3.475 -6.809 -0.127 1.00 0.00 C ATOM 173 C ALA A 15 -2.647 -5.840 -0.973 1.00 0.00 C ATOM 174 O ALA A 15 -2.568 -5.986 -2.192 1.00 0.00 O ATOM 175 CB ALA A 15 -4.674 -6.126 0.536 1.00 0.00 C ATOM 0 H ALA A 15 -3.033 -7.411 1.831 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.865 -7.578 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.310 -5.682 -0.230 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -5.246 -6.862 1.100 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.321 -5.346 1.211 1.00 0.00 H new ATOM 181 N ILE A 16 -2.049 -4.873 -0.293 1.00 0.00 N ATOM 182 CA ILE A 16 -1.229 -3.881 -0.967 1.00 0.00 C ATOM 183 C ILE A 16 -0.081 -4.583 -1.694 1.00 0.00 C ATOM 184 O ILE A 16 0.088 -4.418 -2.902 1.00 0.00 O ATOM 185 CB ILE A 16 -0.765 -2.808 0.021 1.00 0.00 C ATOM 186 CG1 ILE A 16 -1.960 -2.078 0.638 1.00 0.00 C ATOM 187 CG2 ILE A 16 0.217 -1.840 -0.641 1.00 0.00 C ATOM 188 CD1 ILE A 16 -1.524 -1.218 1.826 1.00 0.00 C ATOM 0 H ILE A 16 -2.116 -4.755 0.718 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.812 -3.355 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.232 -3.301 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.435 -1.450 -0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.705 -2.804 0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 16 0.531 -1.088 0.083 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.089 -2.391 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.268 -1.350 -1.485 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.392 -0.710 2.246 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.071 -1.853 2.588 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.797 -0.478 1.492 1.00 0.00 H new ATOM 200 N GLN A 17 0.680 -5.353 -0.929 1.00 0.00 N ATOM 201 CA GLN A 17 1.807 -6.082 -1.486 1.00 0.00 C ATOM 202 C GLN A 17 1.451 -6.636 -2.867 1.00 0.00 C ATOM 203 O GLN A 17 2.112 -6.321 -3.856 1.00 0.00 O ATOM 204 CB GLN A 17 2.255 -7.202 -0.545 1.00 0.00 C ATOM 205 CG GLN A 17 3.689 -6.973 -0.065 1.00 0.00 C ATOM 206 CD GLN A 17 4.679 -7.818 -0.870 1.00 0.00 C ATOM 207 OE1 GLN A 17 5.353 -7.132 -1.789 1.00 0.00 O flip ATOM 208 NE2 GLN A 17 4.820 -9.013 -0.670 1.00 0.00 N flip ATOM 0 H GLN A 17 0.538 -5.488 0.072 1.00 0.00 H new ATOM 0 HA GLN A 17 2.642 -5.390 -1.598 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.584 -7.252 0.313 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.188 -8.161 -1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.944 -5.918 -0.161 1.00 0.00 H new ATOM 0 HG3 GLN A 17 3.767 -7.225 0.993 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.270 -9.478 0.052 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.488 -9.548 -1.225 1.00 0.00 H new ATOM 217 N ASP A 18 0.406 -7.451 -2.891 1.00 0.00 N ATOM 218 CA ASP A 18 -0.046 -8.051 -4.135 1.00 0.00 C ATOM 219 C ASP A 18 -0.130 -6.972 -5.216 1.00 0.00 C ATOM 220 O ASP A 18 0.319 -7.181 -6.342 1.00 0.00 O ATOM 221 CB ASP A 18 -1.436 -8.670 -3.975 1.00 0.00 C ATOM 222 CG ASP A 18 -1.643 -9.994 -4.711 1.00 0.00 C ATOM 223 OD1 ASP A 18 -0.709 -10.823 -4.663 1.00 0.00 O ATOM 224 OD2 ASP A 18 -2.732 -10.149 -5.306 1.00 0.00 O ATOM 0 H ASP A 18 -0.140 -7.710 -2.069 1.00 0.00 H new ATOM 0 HA ASP A 18 0.665 -8.829 -4.412 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -1.627 -8.828 -2.914 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -2.179 -7.955 -4.329 1.00 0.00 H new ATOM 229 N MET A 19 -0.709 -5.843 -4.836 1.00 0.00 N ATOM 230 CA MET A 19 -0.858 -4.731 -5.760 1.00 0.00 C ATOM 231 C MET A 19 0.495 -4.078 -6.055 1.00 0.00 C ATOM 232 O MET A 19 0.724 -3.590 -7.160 1.00 0.00 O ATOM 233 CB MET A 19 -1.806 -3.691 -5.158 1.00 0.00 C ATOM 234 CG MET A 19 -3.247 -4.205 -5.148 1.00 0.00 C ATOM 235 SD MET A 19 -3.977 -3.943 -3.540 1.00 0.00 S ATOM 236 CE MET A 19 -3.708 -2.188 -3.360 1.00 0.00 C ATOM 0 H MET A 19 -1.081 -5.674 -3.901 1.00 0.00 H new ATOM 0 HA MET A 19 -1.268 -5.112 -6.695 1.00 0.00 H new ATOM 0 HB2 MET A 19 -1.493 -3.454 -4.141 1.00 0.00 H new ATOM 0 HB3 MET A 19 -1.750 -2.766 -5.732 1.00 0.00 H new ATOM 0 HG2 MET A 19 -3.831 -3.689 -5.910 1.00 0.00 H new ATOM 0 HG3 MET A 19 -3.265 -5.266 -5.396 1.00 0.00 H new ATOM 0 HE1 MET A 19 -3.539 -1.952 -2.309 1.00 0.00 H new ATOM 0 HE2 MET A 19 -2.836 -1.892 -3.944 1.00 0.00 H new ATOM 0 HE3 MET A 19 -4.584 -1.647 -3.717 1.00 0.00 H new ATOM 246 N PHE A 20 1.354 -4.091 -5.047 1.00 0.00 N ATOM 247 CA PHE A 20 2.677 -3.506 -5.184 1.00 0.00 C ATOM 248 C PHE A 20 3.748 -4.430 -4.602 1.00 0.00 C ATOM 249 O PHE A 20 4.209 -4.223 -3.480 1.00 0.00 O ATOM 250 CB PHE A 20 2.671 -2.193 -4.398 1.00 0.00 C ATOM 251 CG PHE A 20 1.574 -1.216 -4.828 1.00 0.00 C ATOM 252 CD1 PHE A 20 1.517 -0.782 -6.115 1.00 0.00 C ATOM 253 CD2 PHE A 20 0.657 -0.783 -3.922 1.00 0.00 C ATOM 254 CE1 PHE A 20 0.499 0.125 -6.514 1.00 0.00 C ATOM 255 CE2 PHE A 20 -0.361 0.124 -4.321 1.00 0.00 C ATOM 256 CZ PHE A 20 -0.418 0.559 -5.608 1.00 0.00 C ATOM 0 H PHE A 20 1.160 -4.497 -4.132 1.00 0.00 H new ATOM 0 HA PHE A 20 2.905 -3.347 -6.238 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.550 -2.416 -3.338 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.641 -1.708 -4.513 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.245 -1.127 -6.834 1.00 0.00 H new ATOM 0 HD2 PHE A 20 0.703 -1.128 -2.900 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.453 0.470 -7.536 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.090 0.468 -3.602 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.191 1.249 -5.911 1.00 0.00 H new ATOM 266 N PRO A 21 4.123 -5.458 -5.410 1.00 0.00 N ATOM 267 CA PRO A 21 5.131 -6.414 -4.987 1.00 0.00 C ATOM 268 C PRO A 21 6.532 -5.802 -5.057 1.00 0.00 C ATOM 269 O PRO A 21 7.290 -5.866 -4.091 1.00 0.00 O ATOM 270 CB PRO A 21 4.956 -7.606 -5.913 1.00 0.00 C ATOM 271 CG PRO A 21 4.176 -7.091 -7.112 1.00 0.00 C ATOM 272 CD PRO A 21 3.599 -5.734 -6.744 1.00 0.00 C ATOM 0 HA PRO A 21 5.014 -6.715 -3.946 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.922 -8.008 -6.219 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.418 -8.412 -5.414 1.00 0.00 H new ATOM 0 HG2 PRO A 21 4.826 -7.006 -7.983 1.00 0.00 H new ATOM 0 HG3 PRO A 21 3.379 -7.786 -7.376 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.905 -4.967 -7.456 1.00 0.00 H new ATOM 0 HD3 PRO A 21 2.509 -5.754 -6.745 1.00 0.00 H new ATOM 280 N ASN A 22 6.833 -5.224 -6.210 1.00 0.00 N ATOM 281 CA ASN A 22 8.129 -4.601 -6.420 1.00 0.00 C ATOM 282 C ASN A 22 8.496 -3.771 -5.188 1.00 0.00 C ATOM 283 O ASN A 22 9.644 -3.782 -4.747 1.00 0.00 O ATOM 284 CB ASN A 22 8.101 -3.665 -7.629 1.00 0.00 C ATOM 285 CG ASN A 22 9.447 -3.670 -8.357 1.00 0.00 C ATOM 286 OD1 ASN A 22 9.949 -4.697 -8.782 1.00 0.00 O ATOM 287 ND2 ASN A 22 10.001 -2.467 -8.477 1.00 0.00 N ATOM 0 H ASN A 22 6.201 -5.174 -7.009 1.00 0.00 H new ATOM 0 HA ASN A 22 8.859 -5.392 -6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 22 7.312 -3.974 -8.314 1.00 0.00 H new ATOM 0 HB3 ASN A 22 7.863 -2.652 -7.304 1.00 0.00 H new ATOM 0 HD21 ASN A 22 10.900 -2.364 -8.948 1.00 0.00 H new ATOM 0 HD22 ASN A 22 9.527 -1.647 -8.098 1.00 0.00 H new ATOM 294 N MET A 23 7.499 -3.071 -4.667 1.00 0.00 N ATOM 295 CA MET A 23 7.702 -2.238 -3.494 1.00 0.00 C ATOM 296 C MET A 23 8.204 -3.068 -2.311 1.00 0.00 C ATOM 297 O MET A 23 8.021 -4.284 -2.280 1.00 0.00 O ATOM 298 CB MET A 23 6.385 -1.556 -3.118 1.00 0.00 C ATOM 299 CG MET A 23 6.016 -0.475 -4.135 1.00 0.00 C ATOM 300 SD MET A 23 7.133 0.910 -3.987 1.00 0.00 S ATOM 301 CE MET A 23 6.367 1.781 -2.630 1.00 0.00 C ATOM 0 H MET A 23 6.548 -3.064 -5.036 1.00 0.00 H new ATOM 0 HA MET A 23 8.456 -1.487 -3.731 1.00 0.00 H new ATOM 0 HB2 MET A 23 5.589 -2.299 -3.067 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.472 -1.112 -2.126 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.062 -0.883 -5.145 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.990 -0.145 -3.971 1.00 0.00 H new ATOM 0 HE1 MET A 23 6.866 2.739 -2.485 1.00 0.00 H new ATOM 0 HE2 MET A 23 5.314 1.950 -2.854 1.00 0.00 H new ATOM 0 HE3 MET A 23 6.453 1.186 -1.721 1.00 0.00 H new ATOM 311 N ASP A 24 8.827 -2.378 -1.367 1.00 0.00 N ATOM 312 CA ASP A 24 9.357 -3.036 -0.185 1.00 0.00 C ATOM 313 C ASP A 24 8.251 -3.158 0.864 1.00 0.00 C ATOM 314 O ASP A 24 7.548 -2.189 1.146 1.00 0.00 O ATOM 315 CB ASP A 24 10.503 -2.229 0.427 1.00 0.00 C ATOM 316 CG ASP A 24 11.799 -3.012 0.649 1.00 0.00 C ATOM 317 OD1 ASP A 24 12.520 -3.211 -0.353 1.00 0.00 O ATOM 318 OD2 ASP A 24 12.039 -3.394 1.814 1.00 0.00 O ATOM 0 H ASP A 24 8.977 -1.369 -1.397 1.00 0.00 H new ATOM 0 HA ASP A 24 9.726 -4.018 -0.482 1.00 0.00 H new ATOM 0 HB2 ASP A 24 10.716 -1.379 -0.222 1.00 0.00 H new ATOM 0 HB3 ASP A 24 10.172 -1.824 1.384 1.00 0.00 H new ATOM 323 N GLN A 25 8.131 -4.357 1.415 1.00 0.00 N ATOM 324 CA GLN A 25 7.122 -4.618 2.427 1.00 0.00 C ATOM 325 C GLN A 25 7.240 -3.605 3.568 1.00 0.00 C ATOM 326 O GLN A 25 6.318 -2.828 3.810 1.00 0.00 O ATOM 327 CB GLN A 25 7.230 -6.051 2.953 1.00 0.00 C ATOM 328 CG GLN A 25 5.893 -6.784 2.826 1.00 0.00 C ATOM 329 CD GLN A 25 5.568 -7.556 4.107 1.00 0.00 C ATOM 330 OE1 GLN A 25 6.297 -7.522 5.085 1.00 0.00 O ATOM 331 NE2 GLN A 25 4.436 -8.252 4.046 1.00 0.00 N ATOM 0 H GLN A 25 8.716 -5.159 1.180 1.00 0.00 H new ATOM 0 HA GLN A 25 6.139 -4.507 1.969 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.998 -6.589 2.397 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.543 -6.036 3.997 1.00 0.00 H new ATOM 0 HG2 GLN A 25 5.099 -6.067 2.618 1.00 0.00 H new ATOM 0 HG3 GLN A 25 5.930 -7.472 1.982 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.873 -8.236 3.196 1.00 0.00 H new ATOM 0 HE22 GLN A 25 4.131 -8.801 4.850 1.00 0.00 H new ATOM 340 N GLU A 26 8.382 -3.647 4.238 1.00 0.00 N ATOM 341 CA GLU A 26 8.633 -2.743 5.347 1.00 0.00 C ATOM 342 C GLU A 26 8.116 -1.341 5.016 1.00 0.00 C ATOM 343 O GLU A 26 7.531 -0.674 5.868 1.00 0.00 O ATOM 344 CB GLU A 26 10.121 -2.709 5.701 1.00 0.00 C ATOM 345 CG GLU A 26 10.512 -3.926 6.541 1.00 0.00 C ATOM 346 CD GLU A 26 11.125 -5.022 5.667 1.00 0.00 C ATOM 347 OE1 GLU A 26 10.337 -5.840 5.146 1.00 0.00 O ATOM 348 OE2 GLU A 26 12.369 -5.016 5.538 1.00 0.00 O ATOM 0 H GLU A 26 9.144 -4.293 4.034 1.00 0.00 H new ATOM 0 HA GLU A 26 8.094 -3.112 6.220 1.00 0.00 H new ATOM 0 HB2 GLU A 26 10.715 -2.687 4.788 1.00 0.00 H new ATOM 0 HB3 GLU A 26 10.347 -1.795 6.251 1.00 0.00 H new ATOM 0 HG2 GLU A 26 11.225 -3.628 7.310 1.00 0.00 H new ATOM 0 HG3 GLU A 26 9.633 -4.315 7.055 1.00 0.00 H new ATOM 355 N VAL A 27 8.350 -0.936 3.776 1.00 0.00 N ATOM 356 CA VAL A 27 7.915 0.374 3.323 1.00 0.00 C ATOM 357 C VAL A 27 6.386 0.426 3.318 1.00 0.00 C ATOM 358 O VAL A 27 5.789 1.319 3.917 1.00 0.00 O ATOM 359 CB VAL A 27 8.527 0.684 1.955 1.00 0.00 C ATOM 360 CG1 VAL A 27 8.024 2.026 1.420 1.00 0.00 C ATOM 361 CG2 VAL A 27 10.056 0.658 2.021 1.00 0.00 C ATOM 0 H VAL A 27 8.835 -1.492 3.072 1.00 0.00 H new ATOM 0 HA VAL A 27 8.265 1.149 4.005 1.00 0.00 H new ATOM 0 HB VAL A 27 8.208 -0.093 1.261 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.474 2.222 0.447 1.00 0.00 H new ATOM 0 HG12 VAL A 27 6.939 1.993 1.318 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.299 2.820 2.114 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.467 0.881 1.036 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.402 1.404 2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 27 10.390 -0.330 2.338 1.00 0.00 H new ATOM 371 N ILE A 28 5.794 -0.544 2.636 1.00 0.00 N ATOM 372 CA ILE A 28 4.346 -0.620 2.545 1.00 0.00 C ATOM 373 C ILE A 28 3.738 -0.338 3.921 1.00 0.00 C ATOM 374 O ILE A 28 2.817 0.468 4.043 1.00 0.00 O ATOM 375 CB ILE A 28 3.916 -1.960 1.946 1.00 0.00 C ATOM 376 CG1 ILE A 28 4.128 -1.977 0.431 1.00 0.00 C ATOM 377 CG2 ILE A 28 2.472 -2.293 2.327 1.00 0.00 C ATOM 378 CD1 ILE A 28 4.205 -3.411 -0.097 1.00 0.00 C ATOM 0 H ILE A 28 6.292 -1.284 2.141 1.00 0.00 H new ATOM 0 HA ILE A 28 3.966 0.143 1.865 1.00 0.00 H new ATOM 0 HB ILE A 28 4.548 -2.741 2.368 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.311 -1.449 -0.060 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.046 -1.445 0.183 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.192 -3.251 1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.386 -2.352 3.412 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.808 -1.514 1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.356 -3.394 -1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.038 -3.929 0.378 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.276 -3.933 0.131 1.00 0.00 H new ATOM 390 N ARG A 29 4.279 -1.017 4.922 1.00 0.00 N ATOM 391 CA ARG A 29 3.801 -0.850 6.284 1.00 0.00 C ATOM 392 C ARG A 29 4.036 0.587 6.756 1.00 0.00 C ATOM 393 O ARG A 29 3.151 1.202 7.349 1.00 0.00 O ATOM 394 CB ARG A 29 4.508 -1.815 7.238 1.00 0.00 C ATOM 395 CG ARG A 29 4.522 -3.235 6.670 1.00 0.00 C ATOM 396 CD ARG A 29 4.549 -4.274 7.792 1.00 0.00 C ATOM 397 NE ARG A 29 4.951 -5.592 7.252 1.00 0.00 N ATOM 398 CZ ARG A 29 5.057 -6.706 7.990 1.00 0.00 C ATOM 399 NH1 ARG A 29 4.792 -6.667 9.303 1.00 0.00 N ATOM 400 NH2 ARG A 29 5.429 -7.858 7.415 1.00 0.00 N ATOM 0 H ARG A 29 5.044 -1.684 4.817 1.00 0.00 H new ATOM 0 HA ARG A 29 2.733 -1.068 6.290 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.530 -1.478 7.410 1.00 0.00 H new ATOM 0 HB3 ARG A 29 4.004 -1.811 8.205 1.00 0.00 H new ATOM 0 HG2 ARG A 29 3.641 -3.390 6.047 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.393 -3.365 6.028 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.246 -3.963 8.570 1.00 0.00 H new ATOM 0 HD3 ARG A 29 3.565 -4.346 8.255 1.00 0.00 H new ATOM 0 HE ARG A 29 5.161 -5.657 6.256 1.00 0.00 H new ATOM 0 HH11 ARG A 29 4.510 -5.790 9.740 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.873 -7.514 9.865 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.632 -7.887 6.416 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.510 -8.706 7.977 1.00 0.00 H new ATOM 414 N SER A 30 5.233 1.080 6.475 1.00 0.00 N ATOM 415 CA SER A 30 5.595 2.432 6.863 1.00 0.00 C ATOM 416 C SER A 30 4.618 3.434 6.245 1.00 0.00 C ATOM 417 O SER A 30 4.546 4.583 6.677 1.00 0.00 O ATOM 418 CB SER A 30 7.029 2.761 6.442 1.00 0.00 C ATOM 419 OG SER A 30 7.928 2.740 7.547 1.00 0.00 O ATOM 0 H SER A 30 5.965 0.567 5.983 1.00 0.00 H new ATOM 0 HA SER A 30 5.539 2.502 7.949 1.00 0.00 H new ATOM 0 HB2 SER A 30 7.360 2.043 5.692 1.00 0.00 H new ATOM 0 HB3 SER A 30 7.053 3.745 5.974 1.00 0.00 H new ATOM 0 HG SER A 30 8.833 2.953 7.237 1.00 0.00 H new ATOM 425 N VAL A 31 3.890 2.961 5.244 1.00 0.00 N ATOM 426 CA VAL A 31 2.920 3.801 4.563 1.00 0.00 C ATOM 427 C VAL A 31 1.550 3.629 5.223 1.00 0.00 C ATOM 428 O VAL A 31 0.916 4.610 5.608 1.00 0.00 O ATOM 429 CB VAL A 31 2.907 3.478 3.067 1.00 0.00 C ATOM 430 CG1 VAL A 31 1.782 4.229 2.353 1.00 0.00 C ATOM 431 CG2 VAL A 31 4.263 3.786 2.429 1.00 0.00 C ATOM 0 H VAL A 31 3.953 2.007 4.888 1.00 0.00 H new ATOM 0 HA VAL A 31 3.195 4.852 4.653 1.00 0.00 H new ATOM 0 HB VAL A 31 2.719 2.410 2.956 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.796 3.981 1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.822 3.939 2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.925 5.302 2.477 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.227 3.548 1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.493 4.844 2.556 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.036 3.186 2.910 1.00 0.00 H new ATOM 441 N LEU A 32 1.134 2.376 5.332 1.00 0.00 N ATOM 442 CA LEU A 32 -0.149 2.063 5.938 1.00 0.00 C ATOM 443 C LEU A 32 -0.180 2.613 7.366 1.00 0.00 C ATOM 444 O LEU A 32 -1.199 3.141 7.809 1.00 0.00 O ATOM 445 CB LEU A 32 -0.431 0.562 5.851 1.00 0.00 C ATOM 446 CG LEU A 32 -1.547 0.036 6.755 1.00 0.00 C ATOM 447 CD1 LEU A 32 -2.923 0.424 6.210 1.00 0.00 C ATOM 448 CD2 LEU A 32 -1.418 -1.474 6.963 1.00 0.00 C ATOM 0 H LEU A 32 1.663 1.565 5.011 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.958 2.548 5.391 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.682 0.319 4.819 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.487 0.025 6.091 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.444 0.506 7.733 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.698 0.038 6.871 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -3.000 1.510 6.156 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.052 0.001 5.214 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.224 -1.822 7.609 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.481 -1.981 6.000 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.458 -1.696 7.428 1.00 0.00 H new ATOM 460 N GLU A 33 0.948 2.469 8.046 1.00 0.00 N ATOM 461 CA GLU A 33 1.062 2.944 9.415 1.00 0.00 C ATOM 462 C GLU A 33 1.056 4.474 9.448 1.00 0.00 C ATOM 463 O GLU A 33 0.461 5.077 10.339 1.00 0.00 O ATOM 464 CB GLU A 33 2.318 2.386 10.086 1.00 0.00 C ATOM 465 CG GLU A 33 1.993 1.131 10.899 1.00 0.00 C ATOM 466 CD GLU A 33 1.706 1.483 12.360 1.00 0.00 C ATOM 467 OE1 GLU A 33 0.557 1.895 12.629 1.00 0.00 O ATOM 468 OE2 GLU A 33 2.642 1.333 13.175 1.00 0.00 O ATOM 0 H GLU A 33 1.791 2.030 7.675 1.00 0.00 H new ATOM 0 HA GLU A 33 0.200 2.584 9.977 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.065 2.150 9.328 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.754 3.143 10.738 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.129 0.627 10.466 1.00 0.00 H new ATOM 0 HG3 GLU A 33 2.829 0.433 10.847 1.00 0.00 H new ATOM 475 N ALA A 34 1.727 5.057 8.465 1.00 0.00 N ATOM 476 CA ALA A 34 1.807 6.505 8.370 1.00 0.00 C ATOM 477 C ALA A 34 0.476 7.052 7.850 1.00 0.00 C ATOM 478 O ALA A 34 0.246 8.261 7.873 1.00 0.00 O ATOM 479 CB ALA A 34 2.986 6.894 7.476 1.00 0.00 C ATOM 0 H ALA A 34 2.220 4.553 7.728 1.00 0.00 H new ATOM 0 HA ALA A 34 1.983 6.945 9.352 1.00 0.00 H new ATOM 0 HB1 ALA A 34 3.046 7.980 7.405 1.00 0.00 H new ATOM 0 HB2 ALA A 34 3.911 6.507 7.904 1.00 0.00 H new ATOM 0 HB3 ALA A 34 2.843 6.473 6.481 1.00 0.00 H new ATOM 485 N GLN A 35 -0.366 6.137 7.395 1.00 0.00 N ATOM 486 CA GLN A 35 -1.668 6.512 6.870 1.00 0.00 C ATOM 487 C GLN A 35 -2.772 6.105 7.848 1.00 0.00 C ATOM 488 O GLN A 35 -3.829 5.629 7.435 1.00 0.00 O ATOM 489 CB GLN A 35 -1.903 5.894 5.490 1.00 0.00 C ATOM 490 CG GLN A 35 -0.959 6.501 4.451 1.00 0.00 C ATOM 491 CD GLN A 35 -1.360 7.939 4.118 1.00 0.00 C ATOM 492 OE1 GLN A 35 -2.517 8.251 3.889 1.00 0.00 O ATOM 493 NE2 GLN A 35 -0.343 8.796 4.104 1.00 0.00 N ATOM 0 H GLN A 35 -0.172 5.136 7.379 1.00 0.00 H new ATOM 0 HA GLN A 35 -1.692 7.596 6.755 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -1.751 4.816 5.539 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.937 6.056 5.186 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.063 6.483 4.829 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -0.974 5.896 3.544 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.602 8.469 4.305 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.508 9.780 3.893 1.00 0.00 H new ATOM 502 N ARG A 36 -2.490 6.306 9.127 1.00 0.00 N ATOM 503 CA ARG A 36 -3.445 5.965 10.167 1.00 0.00 C ATOM 504 C ARG A 36 -4.104 4.618 9.862 1.00 0.00 C ATOM 505 O ARG A 36 -5.299 4.441 10.094 1.00 0.00 O ATOM 506 CB ARG A 36 -4.529 7.038 10.292 1.00 0.00 C ATOM 507 CG ARG A 36 -3.959 8.325 10.893 1.00 0.00 C ATOM 508 CD ARG A 36 -4.987 9.457 10.840 1.00 0.00 C ATOM 509 NE ARG A 36 -4.579 10.464 9.835 1.00 0.00 N ATOM 510 CZ ARG A 36 -3.447 11.178 9.904 1.00 0.00 C ATOM 511 NH1 ARG A 36 -2.604 10.999 10.930 1.00 0.00 N ATOM 512 NH2 ARG A 36 -3.158 12.070 8.947 1.00 0.00 N ATOM 0 H ARG A 36 -1.613 6.701 9.466 1.00 0.00 H new ATOM 0 HA ARG A 36 -2.901 5.902 11.109 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -4.953 7.248 9.310 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -5.341 6.669 10.918 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.661 8.147 11.926 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.061 8.618 10.349 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.969 9.056 10.588 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.076 9.925 11.820 1.00 0.00 H new ATOM 0 HE ARG A 36 -5.198 10.625 9.040 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.824 10.319 11.658 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.742 11.542 10.983 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.800 12.206 8.166 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.296 12.613 9.000 1.00 0.00 H new ATOM 526 N GLY A 37 -3.296 3.703 9.347 1.00 0.00 N ATOM 527 CA GLY A 37 -3.786 2.378 9.008 1.00 0.00 C ATOM 528 C GLY A 37 -4.887 2.454 7.949 1.00 0.00 C ATOM 529 O GLY A 37 -5.940 1.836 8.097 1.00 0.00 O ATOM 0 H GLY A 37 -2.305 3.853 9.156 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.963 1.766 8.639 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.171 1.889 9.903 1.00 0.00 H new ATOM 533 N ASN A 38 -4.606 3.218 6.903 1.00 0.00 N ATOM 534 CA ASN A 38 -5.560 3.384 5.820 1.00 0.00 C ATOM 535 C ASN A 38 -4.960 2.826 4.528 1.00 0.00 C ATOM 536 O ASN A 38 -4.166 3.495 3.868 1.00 0.00 O ATOM 537 CB ASN A 38 -5.883 4.862 5.591 1.00 0.00 C ATOM 538 CG ASN A 38 -7.278 5.031 4.987 1.00 0.00 C ATOM 539 OD1 ASN A 38 -7.871 4.104 4.460 1.00 0.00 O ATOM 540 ND2 ASN A 38 -7.768 6.263 5.093 1.00 0.00 N ATOM 0 H ASN A 38 -3.731 3.729 6.783 1.00 0.00 H new ATOM 0 HA ASN A 38 -6.473 2.853 6.091 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -5.824 5.401 6.536 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -5.139 5.302 4.926 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -8.693 6.478 4.721 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.219 6.993 5.546 1.00 0.00 H new ATOM 547 N LYS A 39 -5.361 1.605 4.206 1.00 0.00 N ATOM 548 CA LYS A 39 -4.873 0.949 3.005 1.00 0.00 C ATOM 549 C LYS A 39 -5.087 1.871 1.802 1.00 0.00 C ATOM 550 O LYS A 39 -4.130 2.263 1.138 1.00 0.00 O ATOM 551 CB LYS A 39 -5.519 -0.429 2.846 1.00 0.00 C ATOM 552 CG LYS A 39 -5.017 -1.127 1.581 1.00 0.00 C ATOM 553 CD LYS A 39 -5.411 -2.606 1.578 1.00 0.00 C ATOM 554 CE LYS A 39 -6.791 -2.804 0.948 1.00 0.00 C ATOM 555 NZ LYS A 39 -7.604 -3.734 1.764 1.00 0.00 N ATOM 0 H LYS A 39 -6.019 1.053 4.756 1.00 0.00 H new ATOM 0 HA LYS A 39 -3.801 0.766 3.080 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.294 -1.043 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -6.603 -0.324 2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.431 -0.635 0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.933 -1.036 1.517 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.669 -3.183 1.026 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.415 -2.987 2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.300 -1.844 0.864 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.683 -3.197 -0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -8.538 -3.858 1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -7.124 -4.655 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -7.722 -3.344 2.721 1.00 0.00 H new ATOM 569 N ASP A 40 -6.350 2.190 1.560 1.00 0.00 N ATOM 570 CA ASP A 40 -6.703 3.058 0.449 1.00 0.00 C ATOM 571 C ASP A 40 -5.730 4.239 0.402 1.00 0.00 C ATOM 572 O ASP A 40 -5.032 4.432 -0.592 1.00 0.00 O ATOM 573 CB ASP A 40 -8.117 3.617 0.614 1.00 0.00 C ATOM 574 CG ASP A 40 -9.205 2.566 0.847 1.00 0.00 C ATOM 575 OD1 ASP A 40 -9.289 2.082 1.997 1.00 0.00 O ATOM 576 OD2 ASP A 40 -9.927 2.271 -0.129 1.00 0.00 O ATOM 0 H ASP A 40 -7.142 1.863 2.114 1.00 0.00 H new ATOM 0 HA ASP A 40 -6.653 2.470 -0.468 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.121 4.314 1.452 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.371 4.190 -0.278 1.00 0.00 H new ATOM 581 N ALA A 41 -5.717 4.997 1.488 1.00 0.00 N ATOM 582 CA ALA A 41 -4.842 6.153 1.583 1.00 0.00 C ATOM 583 C ALA A 41 -3.414 5.737 1.225 1.00 0.00 C ATOM 584 O ALA A 41 -2.732 6.430 0.472 1.00 0.00 O ATOM 585 CB ALA A 41 -4.940 6.753 2.987 1.00 0.00 C ATOM 0 H ALA A 41 -6.298 4.833 2.310 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.147 6.925 0.876 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -4.284 7.620 3.059 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -5.968 7.059 3.181 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -4.638 6.008 3.723 1.00 0.00 H new ATOM 591 N ALA A 42 -3.003 4.607 1.782 1.00 0.00 N ATOM 592 CA ALA A 42 -1.669 4.091 1.531 1.00 0.00 C ATOM 593 C ALA A 42 -1.501 3.830 0.033 1.00 0.00 C ATOM 594 O ALA A 42 -0.523 4.268 -0.571 1.00 0.00 O ATOM 595 CB ALA A 42 -1.442 2.832 2.371 1.00 0.00 C ATOM 0 H ALA A 42 -3.571 4.035 2.406 1.00 0.00 H new ATOM 0 HA ALA A 42 -0.914 4.820 1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.441 2.445 2.183 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.543 3.077 3.428 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.180 2.077 2.101 1.00 0.00 H new ATOM 601 N ILE A 43 -2.470 3.118 -0.523 1.00 0.00 N ATOM 602 CA ILE A 43 -2.442 2.794 -1.940 1.00 0.00 C ATOM 603 C ILE A 43 -2.149 4.063 -2.743 1.00 0.00 C ATOM 604 O ILE A 43 -1.379 4.032 -3.701 1.00 0.00 O ATOM 605 CB ILE A 43 -3.735 2.089 -2.354 1.00 0.00 C ATOM 606 CG1 ILE A 43 -3.818 0.691 -1.738 1.00 0.00 C ATOM 607 CG2 ILE A 43 -3.877 2.054 -3.877 1.00 0.00 C ATOM 608 CD1 ILE A 43 -5.230 0.117 -1.870 1.00 0.00 C ATOM 0 H ILE A 43 -3.279 2.756 -0.019 1.00 0.00 H new ATOM 0 HA ILE A 43 -1.639 2.088 -2.154 1.00 0.00 H new ATOM 0 HB ILE A 43 -4.577 2.663 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -3.105 0.030 -2.231 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -3.537 0.736 -0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -4.804 1.547 -4.144 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -3.895 3.073 -4.264 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -3.033 1.517 -4.309 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -5.262 -0.877 -1.424 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -5.937 0.768 -1.356 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -5.499 0.051 -2.924 1.00 0.00 H new ATOM 620 N ASN A 44 -2.780 5.150 -2.323 1.00 0.00 N ATOM 621 CA ASN A 44 -2.597 6.427 -2.991 1.00 0.00 C ATOM 622 C ASN A 44 -1.166 6.918 -2.760 1.00 0.00 C ATOM 623 O ASN A 44 -0.506 7.377 -3.691 1.00 0.00 O ATOM 624 CB ASN A 44 -3.555 7.482 -2.435 1.00 0.00 C ATOM 625 CG ASN A 44 -3.346 8.831 -3.127 1.00 0.00 C ATOM 626 OD1 ASN A 44 -2.652 8.946 -4.123 1.00 0.00 O ATOM 627 ND2 ASN A 44 -3.985 9.842 -2.544 1.00 0.00 N ATOM 0 H ASN A 44 -3.419 5.172 -1.528 1.00 0.00 H new ATOM 0 HA ASN A 44 -2.796 6.284 -4.053 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -4.585 7.153 -2.575 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -3.398 7.591 -1.362 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -3.910 10.783 -2.930 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -4.550 9.676 -1.711 1.00 0.00 H new ATOM 634 N SER A 45 -0.730 6.806 -1.514 1.00 0.00 N ATOM 635 CA SER A 45 0.610 7.233 -1.149 1.00 0.00 C ATOM 636 C SER A 45 1.648 6.413 -1.918 1.00 0.00 C ATOM 637 O SER A 45 2.627 6.962 -2.424 1.00 0.00 O ATOM 638 CB SER A 45 0.839 7.099 0.358 1.00 0.00 C ATOM 639 OG SER A 45 0.732 8.352 1.028 1.00 0.00 O ATOM 0 H SER A 45 -1.281 6.426 -0.744 1.00 0.00 H new ATOM 0 HA SER A 45 0.718 8.285 -1.414 1.00 0.00 H new ATOM 0 HB2 SER A 45 0.112 6.402 0.775 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.827 6.675 0.538 1.00 0.00 H new ATOM 0 HG SER A 45 1.037 8.255 1.954 1.00 0.00 H new ATOM 645 N LEU A 46 1.400 5.114 -1.983 1.00 0.00 N ATOM 646 CA LEU A 46 2.301 4.214 -2.683 1.00 0.00 C ATOM 647 C LEU A 46 2.318 4.571 -4.170 1.00 0.00 C ATOM 648 O LEU A 46 3.381 4.802 -4.744 1.00 0.00 O ATOM 649 CB LEU A 46 1.926 2.757 -2.404 1.00 0.00 C ATOM 650 CG LEU A 46 1.984 2.317 -0.940 1.00 0.00 C ATOM 651 CD1 LEU A 46 0.968 1.208 -0.660 1.00 0.00 C ATOM 652 CD2 LEU A 46 3.404 1.907 -0.546 1.00 0.00 C ATOM 0 H LEU A 46 0.588 4.662 -1.562 1.00 0.00 H new ATOM 0 HA LEU A 46 3.320 4.333 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.915 2.586 -2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.590 2.115 -2.982 1.00 0.00 H new ATOM 0 HG LEU A 46 1.711 3.168 -0.317 1.00 0.00 H new ATOM 0 HD11 LEU A 46 1.030 0.914 0.388 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -0.037 1.572 -0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.186 0.347 -1.292 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.417 1.599 0.499 1.00 0.00 H new ATOM 0 HD22 LEU A 46 3.730 1.077 -1.173 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.078 2.752 -0.683 1.00 0.00 H new ATOM 664 N LEU A 47 1.128 4.604 -4.752 1.00 0.00 N ATOM 665 CA LEU A 47 0.993 4.929 -6.162 1.00 0.00 C ATOM 666 C LEU A 47 1.939 6.081 -6.508 1.00 0.00 C ATOM 667 O LEU A 47 2.831 5.927 -7.342 1.00 0.00 O ATOM 668 CB LEU A 47 -0.470 5.210 -6.509 1.00 0.00 C ATOM 669 CG LEU A 47 -1.140 4.207 -7.451 1.00 0.00 C ATOM 670 CD1 LEU A 47 -2.547 4.670 -7.834 1.00 0.00 C ATOM 671 CD2 LEU A 47 -0.268 3.942 -8.680 1.00 0.00 C ATOM 0 H LEU A 47 0.249 4.411 -4.273 1.00 0.00 H new ATOM 0 HA LEU A 47 1.286 4.079 -6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.042 5.246 -5.582 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.532 6.200 -6.961 1.00 0.00 H new ATOM 0 HG LEU A 47 -1.246 3.260 -6.922 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -3.001 3.939 -8.504 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -3.156 4.765 -6.935 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -2.488 5.635 -8.336 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -0.767 3.226 -9.333 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -0.107 4.875 -9.220 1.00 0.00 H new ATOM 0 HD23 LEU A 47 0.693 3.536 -8.364 1.00 0.00 H new ATOM 683 N GLN A 48 1.713 7.208 -5.850 1.00 0.00 N ATOM 684 CA GLN A 48 2.534 8.385 -6.078 1.00 0.00 C ATOM 685 C GLN A 48 4.009 8.059 -5.834 1.00 0.00 C ATOM 686 O GLN A 48 4.842 8.234 -6.722 1.00 0.00 O ATOM 687 CB GLN A 48 2.078 9.551 -5.199 1.00 0.00 C ATOM 688 CG GLN A 48 1.974 10.843 -6.011 1.00 0.00 C ATOM 689 CD GLN A 48 2.976 11.887 -5.512 1.00 0.00 C ATOM 690 OE1 GLN A 48 2.766 12.559 -4.515 1.00 0.00 O ATOM 691 NE2 GLN A 48 4.073 11.983 -6.257 1.00 0.00 N ATOM 0 H GLN A 48 0.973 7.331 -5.159 1.00 0.00 H new ATOM 0 HA GLN A 48 2.416 8.689 -7.118 1.00 0.00 H new ATOM 0 HB2 GLN A 48 1.111 9.319 -4.754 1.00 0.00 H new ATOM 0 HB3 GLN A 48 2.782 9.689 -4.378 1.00 0.00 H new ATOM 0 HG2 GLN A 48 2.159 10.631 -7.064 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.962 11.241 -5.939 1.00 0.00 H new ATOM 0 HE21 GLN A 48 4.185 11.390 -7.079 1.00 0.00 H new ATOM 0 HE22 GLN A 48 4.803 12.650 -6.006 1.00 0.00 H new