USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 275 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 Single : A 13 HIS : no HE2:sc= -1.82 K(o=-1.8,f=-3.2!) USER MOD Single : A 14 ASN : amide:sc= -5.83! C(o=-5.8!,f=-6!) USER MOD Single : A 18 SER OG : rot 74:sc= 0.23 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -47:sc= 0.0179 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.00253 USER MOD Single : A 36 LYS NZ :NH3+ -160:sc= -0.165 (180deg=-0.799) USER MOD Single : A 37 HIS : no HD1:sc= -0.449 K(o=-0.45,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 45 N ALA A 5 8.674 5.498 0.992 1.00 0.00 N ATOM 46 CA ALA A 5 9.232 4.253 1.598 1.00 0.00 C ATOM 47 C ALA A 5 8.310 3.073 1.283 1.00 0.00 C ATOM 48 O ALA A 5 8.700 1.925 1.375 1.00 0.00 O ATOM 49 CB ALA A 5 9.334 4.427 3.114 1.00 0.00 C ATOM 0 HA ALA A 5 10.222 4.061 1.185 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.741 3.519 3.558 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.990 5.267 3.340 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.343 4.619 3.526 1.00 0.00 H new ATOM 55 N ILE A 6 7.086 3.344 0.910 1.00 0.00 N ATOM 56 CA ILE A 6 6.145 2.233 0.590 1.00 0.00 C ATOM 57 C ILE A 6 6.573 1.579 -0.720 1.00 0.00 C ATOM 58 O ILE A 6 6.410 0.390 -0.911 1.00 0.00 O ATOM 59 CB ILE A 6 4.713 2.775 0.475 1.00 0.00 C ATOM 60 CG1 ILE A 6 3.742 1.599 0.300 1.00 0.00 C ATOM 61 CG2 ILE A 6 4.595 3.733 -0.720 1.00 0.00 C ATOM 62 CD1 ILE A 6 2.303 2.116 0.287 1.00 0.00 C ATOM 0 H ILE A 6 6.700 4.283 0.814 1.00 0.00 H new ATOM 0 HA ILE A 6 6.168 1.490 1.388 1.00 0.00 H new ATOM 0 HB ILE A 6 4.465 3.325 1.383 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.958 1.072 -0.629 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.874 0.882 1.111 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.574 4.108 -0.787 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.280 4.570 -0.585 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.847 3.202 -1.638 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.617 1.278 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.090 2.623 1.228 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.175 2.816 -0.539 1.00 0.00 H new ATOM 74 N ARG A 7 7.146 2.338 -1.620 1.00 0.00 N ATOM 75 CA ARG A 7 7.612 1.741 -2.906 1.00 0.00 C ATOM 76 C ARG A 7 8.521 0.560 -2.571 1.00 0.00 C ATOM 77 O ARG A 7 8.559 -0.438 -3.263 1.00 0.00 O ATOM 78 CB ARG A 7 8.393 2.787 -3.706 1.00 0.00 C ATOM 79 CG ARG A 7 8.758 2.217 -5.078 1.00 0.00 C ATOM 80 CD ARG A 7 9.437 3.300 -5.916 1.00 0.00 C ATOM 81 NE ARG A 7 9.791 2.743 -7.256 1.00 0.00 N ATOM 82 CZ ARG A 7 10.125 3.540 -8.240 1.00 0.00 C ATOM 83 NH1 ARG A 7 10.154 4.832 -8.056 1.00 0.00 N ATOM 84 NH2 ARG A 7 10.431 3.041 -9.406 1.00 0.00 N ATOM 0 H ARG A 7 7.310 3.340 -1.520 1.00 0.00 H new ATOM 0 HA ARG A 7 6.763 1.409 -3.504 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.795 3.690 -3.824 1.00 0.00 H new ATOM 0 HB3 ARG A 7 9.297 3.071 -3.167 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.423 1.361 -4.963 1.00 0.00 H new ATOM 0 HG3 ARG A 7 7.862 1.859 -5.585 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.773 4.157 -6.030 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.334 3.657 -5.410 1.00 0.00 H new ATOM 0 HE ARG A 7 9.772 1.734 -7.406 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.916 5.223 -7.144 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.414 5.451 -8.824 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.410 2.031 -9.550 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.691 3.660 -10.173 1.00 0.00 H new ATOM 98 N ARG A 8 9.232 0.673 -1.482 1.00 0.00 N ATOM 99 CA ARG A 8 10.129 -0.435 -1.048 1.00 0.00 C ATOM 100 C ARG A 8 9.273 -1.601 -0.537 1.00 0.00 C ATOM 101 O ARG A 8 9.262 -2.662 -1.115 1.00 0.00 O ATOM 102 CB ARG A 8 11.044 0.057 0.075 1.00 0.00 C ATOM 103 CG ARG A 8 11.818 1.288 -0.399 1.00 0.00 C ATOM 104 CD ARG A 8 12.794 1.730 0.693 1.00 0.00 C ATOM 105 NE ARG A 8 13.743 0.615 0.989 1.00 0.00 N ATOM 106 CZ ARG A 8 14.835 0.837 1.677 1.00 0.00 C ATOM 107 NH1 ARG A 8 15.103 2.039 2.111 1.00 0.00 N ATOM 108 NH2 ARG A 8 15.655 -0.146 1.929 1.00 0.00 N ATOM 0 H ARG A 8 9.230 1.490 -0.871 1.00 0.00 H new ATOM 0 HA ARG A 8 10.738 -0.766 -1.889 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.454 0.303 0.958 1.00 0.00 H new ATOM 0 HB3 ARG A 8 11.738 -0.732 0.365 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.361 1.058 -1.316 1.00 0.00 H new ATOM 0 HG3 ARG A 8 11.127 2.098 -0.633 1.00 0.00 H new ATOM 0 HD2 ARG A 8 13.343 2.614 0.369 1.00 0.00 H new ATOM 0 HD3 ARG A 8 12.248 2.007 1.595 1.00 0.00 H new ATOM 0 HE ARG A 8 13.539 -0.326 0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.461 2.807 1.914 1.00 0.00 H new ATOM 0 HH12 ARG A 8 15.954 2.210 2.647 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.445 -1.085 1.590 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.506 0.024 2.465 1.00 0.00 H new ATOM 122 N LEU A 9 8.554 -1.411 0.546 1.00 0.00 N ATOM 123 CA LEU A 9 7.693 -2.505 1.105 1.00 0.00 C ATOM 124 C LEU A 9 6.864 -3.167 -0.011 1.00 0.00 C ATOM 125 O LEU A 9 6.841 -4.375 -0.140 1.00 0.00 O ATOM 126 CB LEU A 9 6.756 -1.889 2.189 1.00 0.00 C ATOM 127 CG LEU A 9 6.521 -2.879 3.366 1.00 0.00 C ATOM 128 CD1 LEU A 9 7.664 -2.801 4.390 1.00 0.00 C ATOM 129 CD2 LEU A 9 5.183 -2.576 4.070 1.00 0.00 C ATOM 0 H LEU A 9 8.527 -0.537 1.071 1.00 0.00 H new ATOM 0 HA LEU A 9 8.321 -3.276 1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.195 -0.967 2.570 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.800 -1.625 1.738 1.00 0.00 H new ATOM 0 HG LEU A 9 6.490 -3.885 2.949 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.474 -3.503 5.202 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.606 -3.055 3.904 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.724 -1.790 4.792 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.036 -3.279 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.200 -1.559 4.462 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.365 -2.676 3.356 1.00 0.00 H new ATOM 141 N LEU A 10 6.180 -2.394 -0.811 1.00 0.00 N ATOM 142 CA LEU A 10 5.352 -2.995 -1.901 1.00 0.00 C ATOM 143 C LEU A 10 6.235 -3.926 -2.752 1.00 0.00 C ATOM 144 O LEU A 10 5.923 -5.084 -2.951 1.00 0.00 O ATOM 145 CB LEU A 10 4.755 -1.857 -2.767 1.00 0.00 C ATOM 146 CG LEU A 10 3.442 -2.288 -3.478 1.00 0.00 C ATOM 147 CD1 LEU A 10 3.639 -3.622 -4.216 1.00 0.00 C ATOM 148 CD2 LEU A 10 2.271 -2.413 -2.472 1.00 0.00 C ATOM 0 H LEU A 10 6.157 -1.376 -0.759 1.00 0.00 H new ATOM 0 HA LEU A 10 4.535 -3.581 -1.480 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.557 -0.989 -2.138 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.487 -1.549 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 10 3.191 -1.513 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.709 -3.907 -4.707 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.425 -3.512 -4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.923 -4.395 -3.502 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.367 -2.716 -3.001 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.518 -3.160 -1.718 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.103 -1.451 -1.988 1.00 0.00 H new ATOM 160 N ALA A 11 7.336 -3.428 -3.247 1.00 0.00 N ATOM 161 CA ALA A 11 8.238 -4.280 -4.077 1.00 0.00 C ATOM 162 C ALA A 11 8.964 -5.289 -3.184 1.00 0.00 C ATOM 163 O ALA A 11 9.416 -6.320 -3.640 1.00 0.00 O ATOM 164 CB ALA A 11 9.264 -3.395 -4.786 1.00 0.00 C ATOM 0 H ALA A 11 7.651 -2.467 -3.113 1.00 0.00 H new ATOM 0 HA ALA A 11 7.645 -4.817 -4.817 1.00 0.00 H new ATOM 0 HB1 ALA A 11 9.923 -4.016 -5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.747 -2.681 -5.427 1.00 0.00 H new ATOM 0 HB3 ALA A 11 9.854 -2.856 -4.045 1.00 0.00 H new ATOM 170 N GLU A 12 9.076 -5.005 -1.915 1.00 0.00 N ATOM 171 CA GLU A 12 9.768 -5.954 -1.002 1.00 0.00 C ATOM 172 C GLU A 12 8.983 -7.274 -1.001 1.00 0.00 C ATOM 173 O GLU A 12 9.443 -8.284 -1.496 1.00 0.00 O ATOM 174 CB GLU A 12 9.802 -5.379 0.422 1.00 0.00 C ATOM 175 CG GLU A 12 10.779 -6.184 1.285 1.00 0.00 C ATOM 176 CD GLU A 12 10.786 -5.622 2.708 1.00 0.00 C ATOM 177 OE1 GLU A 12 11.482 -4.646 2.934 1.00 0.00 O ATOM 178 OE2 GLU A 12 10.096 -6.178 3.546 1.00 0.00 O ATOM 0 H GLU A 12 8.718 -4.158 -1.473 1.00 0.00 H new ATOM 0 HA GLU A 12 10.792 -6.118 -1.339 1.00 0.00 H new ATOM 0 HB2 GLU A 12 10.105 -4.332 0.394 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.805 -5.411 0.860 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.488 -7.234 1.299 1.00 0.00 H new ATOM 0 HG3 GLU A 12 11.781 -6.137 0.859 1.00 0.00 H new ATOM 185 N HIS A 13 7.793 -7.266 -0.439 1.00 0.00 N ATOM 186 CA HIS A 13 6.970 -8.501 -0.393 1.00 0.00 C ATOM 187 C HIS A 13 6.696 -9.037 -1.814 1.00 0.00 C ATOM 188 O HIS A 13 6.632 -10.230 -2.015 1.00 0.00 O ATOM 189 CB HIS A 13 5.668 -8.156 0.314 1.00 0.00 C ATOM 190 CG HIS A 13 5.994 -7.525 1.641 1.00 0.00 C ATOM 191 ND1 HIS A 13 6.672 -8.207 2.642 1.00 0.00 N ATOM 192 CD2 HIS A 13 5.762 -6.268 2.141 1.00 0.00 C ATOM 193 CE1 HIS A 13 6.819 -7.357 3.678 1.00 0.00 C ATOM 194 NE2 HIS A 13 6.280 -6.173 3.425 1.00 0.00 N ATOM 0 H HIS A 13 7.362 -6.447 -0.010 1.00 0.00 H new ATOM 0 HA HIS A 13 7.500 -9.287 0.145 1.00 0.00 H new ATOM 0 HB2 HIS A 13 5.077 -7.472 -0.295 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.067 -9.054 0.460 1.00 0.00 H new ATOM 0 HD1 HIS A 13 6.999 -9.172 2.601 1.00 0.00 H new ATOM 0 HD2 HIS A 13 5.254 -5.473 1.615 1.00 0.00 H new ATOM 0 HE1 HIS A 13 7.316 -7.610 4.603 1.00 0.00 H new ATOM 202 N ASN A 14 6.558 -8.168 -2.794 1.00 0.00 N ATOM 203 CA ASN A 14 6.317 -8.603 -4.214 1.00 0.00 C ATOM 204 C ASN A 14 4.856 -9.041 -4.446 1.00 0.00 C ATOM 205 O ASN A 14 4.574 -10.209 -4.626 1.00 0.00 O ATOM 206 CB ASN A 14 7.285 -9.749 -4.603 1.00 0.00 C ATOM 207 CG ASN A 14 8.650 -9.512 -3.953 1.00 0.00 C ATOM 208 OD1 ASN A 14 9.388 -8.640 -4.365 1.00 0.00 O ATOM 209 ND2 ASN A 14 9.017 -10.257 -2.947 1.00 0.00 N ATOM 0 H ASN A 14 6.603 -7.157 -2.667 1.00 0.00 H new ATOM 0 HA ASN A 14 6.508 -7.740 -4.852 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.879 -10.707 -4.280 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.391 -9.797 -5.687 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.924 -10.107 -2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.397 -10.989 -2.602 1.00 0.00 H new ATOM 216 N LEU A 15 3.932 -8.100 -4.484 1.00 0.00 N ATOM 217 CA LEU A 15 2.484 -8.431 -4.754 1.00 0.00 C ATOM 218 C LEU A 15 1.940 -7.428 -5.777 1.00 0.00 C ATOM 219 O LEU A 15 2.234 -6.250 -5.721 1.00 0.00 O ATOM 220 CB LEU A 15 1.657 -8.322 -3.458 1.00 0.00 C ATOM 221 CG LEU A 15 1.961 -9.518 -2.509 1.00 0.00 C ATOM 222 CD1 LEU A 15 1.655 -9.125 -1.057 1.00 0.00 C ATOM 223 CD2 LEU A 15 1.095 -10.739 -2.872 1.00 0.00 C ATOM 0 H LEU A 15 4.120 -7.108 -4.338 1.00 0.00 H new ATOM 0 HA LEU A 15 2.411 -9.450 -5.134 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.885 -7.383 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.594 -8.304 -3.699 1.00 0.00 H new ATOM 0 HG LEU A 15 3.015 -9.773 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.870 -9.967 -0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.274 -8.274 -0.772 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.603 -8.854 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.325 -11.562 -2.195 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.041 -10.478 -2.780 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.306 -11.043 -3.897 1.00 0.00 H new ATOM 235 N ASP A 16 1.143 -7.884 -6.704 1.00 0.00 N ATOM 236 CA ASP A 16 0.578 -6.952 -7.718 1.00 0.00 C ATOM 237 C ASP A 16 -0.360 -5.964 -7.019 1.00 0.00 C ATOM 238 O ASP A 16 -1.419 -6.327 -6.545 1.00 0.00 O ATOM 239 CB ASP A 16 -0.199 -7.751 -8.770 1.00 0.00 C ATOM 240 CG ASP A 16 -0.792 -6.799 -9.815 1.00 0.00 C ATOM 241 OD1 ASP A 16 -0.390 -5.647 -9.839 1.00 0.00 O ATOM 242 OD2 ASP A 16 -1.639 -7.240 -10.574 1.00 0.00 O ATOM 0 H ASP A 16 0.860 -8.859 -6.802 1.00 0.00 H new ATOM 0 HA ASP A 16 1.383 -6.406 -8.209 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.462 -8.470 -9.254 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.995 -8.321 -8.291 1.00 0.00 H new ATOM 247 N ALA A 17 0.031 -4.718 -6.938 1.00 0.00 N ATOM 248 CA ALA A 17 -0.818 -3.691 -6.257 1.00 0.00 C ATOM 249 C ALA A 17 -2.284 -3.790 -6.713 1.00 0.00 C ATOM 250 O ALA A 17 -3.168 -3.225 -6.099 1.00 0.00 O ATOM 251 CB ALA A 17 -0.277 -2.298 -6.583 1.00 0.00 C ATOM 0 H ALA A 17 0.909 -4.364 -7.317 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.783 -3.869 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.891 -1.545 -6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.751 -2.215 -6.231 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.305 -2.140 -7.661 1.00 0.00 H new ATOM 257 N SER A 18 -2.555 -4.499 -7.779 1.00 0.00 N ATOM 258 CA SER A 18 -3.965 -4.622 -8.255 1.00 0.00 C ATOM 259 C SER A 18 -4.756 -5.516 -7.297 1.00 0.00 C ATOM 260 O SER A 18 -5.968 -5.576 -7.347 1.00 0.00 O ATOM 261 CB SER A 18 -3.975 -5.240 -9.653 1.00 0.00 C ATOM 262 OG SER A 18 -3.125 -4.486 -10.507 1.00 0.00 O ATOM 0 H SER A 18 -1.863 -4.997 -8.339 1.00 0.00 H new ATOM 0 HA SER A 18 -4.424 -3.634 -8.288 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.638 -6.276 -9.608 1.00 0.00 H new ATOM 0 HB3 SER A 18 -4.990 -5.252 -10.050 1.00 0.00 H new ATOM 0 HG SER A 18 -2.189 -4.668 -10.280 1.00 0.00 H new ATOM 268 N ALA A 19 -4.078 -6.217 -6.422 1.00 0.00 N ATOM 269 CA ALA A 19 -4.781 -7.119 -5.453 1.00 0.00 C ATOM 270 C ALA A 19 -5.097 -6.347 -4.170 1.00 0.00 C ATOM 271 O ALA A 19 -5.194 -6.921 -3.103 1.00 0.00 O ATOM 272 CB ALA A 19 -3.872 -8.303 -5.117 1.00 0.00 C ATOM 0 H ALA A 19 -3.062 -6.204 -6.336 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.708 -7.479 -5.899 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.379 -8.962 -4.412 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.641 -8.855 -6.028 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.948 -7.937 -4.671 1.00 0.00 H new ATOM 278 N ILE A 20 -5.258 -5.045 -4.269 1.00 0.00 N ATOM 279 CA ILE A 20 -5.572 -4.200 -3.063 1.00 0.00 C ATOM 280 C ILE A 20 -6.741 -3.267 -3.407 1.00 0.00 C ATOM 281 O ILE A 20 -7.067 -3.067 -4.561 1.00 0.00 O ATOM 282 CB ILE A 20 -4.319 -3.386 -2.672 1.00 0.00 C ATOM 283 CG1 ILE A 20 -3.218 -4.358 -2.177 1.00 0.00 C ATOM 284 CG2 ILE A 20 -4.661 -2.390 -1.557 1.00 0.00 C ATOM 285 CD1 ILE A 20 -1.863 -3.658 -1.995 1.00 0.00 C ATOM 0 H ILE A 20 -5.185 -4.525 -5.143 1.00 0.00 H new ATOM 0 HA ILE A 20 -5.855 -4.828 -2.218 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.964 -2.833 -3.541 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.526 -4.801 -1.230 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -3.110 -5.175 -2.890 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.770 -1.822 -1.290 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -5.436 -1.707 -1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -5.021 -2.932 -0.683 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.124 -4.380 -1.647 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.540 -3.238 -2.947 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.962 -2.858 -1.261 1.00 0.00 H new ATOM 297 N LYS A 21 -7.378 -2.706 -2.401 1.00 0.00 N ATOM 298 CA LYS A 21 -8.542 -1.784 -2.609 1.00 0.00 C ATOM 299 C LYS A 21 -8.196 -0.406 -2.050 1.00 0.00 C ATOM 300 O LYS A 21 -8.006 -0.226 -0.864 1.00 0.00 O ATOM 301 CB LYS A 21 -9.782 -2.343 -1.885 1.00 0.00 C ATOM 302 CG LYS A 21 -9.479 -2.643 -0.396 1.00 0.00 C ATOM 303 CD LYS A 21 -10.530 -3.609 0.176 1.00 0.00 C ATOM 304 CE LYS A 21 -11.928 -2.985 0.082 1.00 0.00 C ATOM 305 NZ LYS A 21 -12.880 -3.781 0.907 1.00 0.00 N ATOM 0 H LYS A 21 -7.132 -2.854 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.759 -1.702 -3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.600 -1.626 -1.954 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.115 -3.255 -2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.484 -3.078 -0.300 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.477 -1.715 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.506 -4.551 -0.373 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -10.296 -3.840 1.215 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.902 -1.953 0.431 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.260 -2.962 -0.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.829 -3.360 0.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.911 -4.759 0.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.565 -3.780 1.898 1.00 0.00 H new ATOM 319 N GLY A 22 -8.097 0.567 -2.904 1.00 0.00 N ATOM 320 CA GLY A 22 -7.751 1.942 -2.436 1.00 0.00 C ATOM 321 C GLY A 22 -8.743 2.399 -1.390 1.00 0.00 C ATOM 322 O GLY A 22 -9.857 2.783 -1.682 1.00 0.00 O ATOM 0 H GLY A 22 -8.240 0.475 -3.910 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.743 1.951 -2.021 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.755 2.633 -3.279 1.00 0.00 H new ATOM 326 N THR A 23 -8.339 2.330 -0.157 1.00 0.00 N ATOM 327 CA THR A 23 -9.228 2.723 0.962 1.00 0.00 C ATOM 328 C THR A 23 -9.100 4.230 1.272 1.00 0.00 C ATOM 329 O THR A 23 -9.476 4.681 2.334 1.00 0.00 O ATOM 330 CB THR A 23 -8.827 1.859 2.166 1.00 0.00 C ATOM 331 OG1 THR A 23 -9.909 1.787 3.082 1.00 0.00 O ATOM 332 CG2 THR A 23 -7.583 2.423 2.877 1.00 0.00 C ATOM 0 H THR A 23 -7.412 2.012 0.127 1.00 0.00 H new ATOM 0 HA THR A 23 -10.275 2.559 0.707 1.00 0.00 H new ATOM 0 HB THR A 23 -8.582 0.862 1.800 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.274 2.685 3.228 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.328 1.786 3.724 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.746 2.451 2.179 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.793 3.432 3.232 1.00 0.00 H new ATOM 340 N GLY A 24 -8.577 5.014 0.356 1.00 0.00 N ATOM 341 CA GLY A 24 -8.431 6.480 0.606 1.00 0.00 C ATOM 342 C GLY A 24 -9.714 7.201 0.160 1.00 0.00 C ATOM 343 O GLY A 24 -10.703 7.223 0.864 1.00 0.00 O ATOM 0 H GLY A 24 -8.245 4.698 -0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.246 6.664 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.572 6.870 0.060 1.00 0.00 H new ATOM 347 N VAL A 25 -9.712 7.754 -1.031 1.00 0.00 N ATOM 348 CA VAL A 25 -10.943 8.444 -1.577 1.00 0.00 C ATOM 349 C VAL A 25 -10.947 8.242 -3.097 1.00 0.00 C ATOM 350 O VAL A 25 -9.898 8.132 -3.703 1.00 0.00 O ATOM 351 CB VAL A 25 -10.958 9.963 -1.263 1.00 0.00 C ATOM 352 CG1 VAL A 25 -11.231 10.209 0.232 1.00 0.00 C ATOM 353 CG2 VAL A 25 -9.622 10.620 -1.656 1.00 0.00 C ATOM 0 H VAL A 25 -8.908 7.761 -1.658 1.00 0.00 H new ATOM 0 HA VAL A 25 -11.826 8.013 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 25 -11.759 10.412 -1.850 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -11.237 11.281 0.429 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -12.199 9.785 0.500 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -10.451 9.735 0.827 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.659 11.685 -1.426 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.810 10.155 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -9.451 10.486 -2.724 1.00 0.00 H new ATOM 363 N GLY A 26 -12.098 8.166 -3.733 1.00 0.00 N ATOM 364 CA GLY A 26 -12.100 7.945 -5.209 1.00 0.00 C ATOM 365 C GLY A 26 -11.360 6.636 -5.507 1.00 0.00 C ATOM 366 O GLY A 26 -11.106 6.295 -6.645 1.00 0.00 O ATOM 0 H GLY A 26 -13.017 8.246 -3.298 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -13.123 7.895 -5.583 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -11.615 8.778 -5.717 1.00 0.00 H new ATOM 370 N GLY A 27 -11.012 5.898 -4.476 1.00 0.00 N ATOM 371 CA GLY A 27 -10.287 4.607 -4.664 1.00 0.00 C ATOM 372 C GLY A 27 -8.780 4.856 -4.784 1.00 0.00 C ATOM 373 O GLY A 27 -8.111 4.252 -5.598 1.00 0.00 O ATOM 0 H GLY A 27 -11.204 6.142 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -10.487 3.944 -3.822 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -10.652 4.104 -5.560 1.00 0.00 H new ATOM 377 N ARG A 28 -8.229 5.730 -3.972 1.00 0.00 N ATOM 378 CA ARG A 28 -6.757 5.996 -4.038 1.00 0.00 C ATOM 379 C ARG A 28 -6.033 4.981 -3.150 1.00 0.00 C ATOM 380 O ARG A 28 -6.589 4.464 -2.201 1.00 0.00 O ATOM 381 CB ARG A 28 -6.459 7.415 -3.539 1.00 0.00 C ATOM 382 CG ARG A 28 -4.944 7.681 -3.616 1.00 0.00 C ATOM 383 CD ARG A 28 -4.661 9.172 -3.398 1.00 0.00 C ATOM 384 NE ARG A 28 -5.423 9.655 -2.207 1.00 0.00 N ATOM 385 CZ ARG A 28 -5.135 10.807 -1.658 1.00 0.00 C ATOM 386 NH1 ARG A 28 -4.179 11.549 -2.150 1.00 0.00 N ATOM 387 NH2 ARG A 28 -5.806 11.217 -0.616 1.00 0.00 N ATOM 0 H ARG A 28 -8.735 6.268 -3.269 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.414 5.904 -5.069 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.998 8.145 -4.143 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.807 7.531 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -4.424 7.090 -2.862 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.560 7.368 -4.587 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.593 9.332 -3.249 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.949 9.741 -4.282 1.00 0.00 H new ATOM 0 HE ARG A 28 -6.173 9.083 -1.819 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.654 11.231 -2.965 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.957 12.447 -1.719 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.553 10.639 -0.231 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -5.583 12.115 -0.187 1.00 0.00 H new ATOM 401 N LEU A 29 -4.796 4.683 -3.457 1.00 0.00 N ATOM 402 CA LEU A 29 -4.022 3.688 -2.643 1.00 0.00 C ATOM 403 C LEU A 29 -3.266 4.417 -1.524 1.00 0.00 C ATOM 404 O LEU A 29 -2.431 5.263 -1.777 1.00 0.00 O ATOM 405 CB LEU A 29 -3.048 2.961 -3.585 1.00 0.00 C ATOM 406 CG LEU A 29 -2.544 1.643 -2.964 1.00 0.00 C ATOM 407 CD1 LEU A 29 -1.689 0.904 -4.002 1.00 0.00 C ATOM 408 CD2 LEU A 29 -1.708 1.916 -1.691 1.00 0.00 C ATOM 0 H LEU A 29 -4.283 5.087 -4.241 1.00 0.00 H new ATOM 0 HA LEU A 29 -4.688 2.961 -2.178 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -3.544 2.752 -4.533 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.200 3.609 -3.805 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.400 1.032 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.326 -0.031 -3.575 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.292 0.690 -4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.841 1.527 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.364 0.970 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -0.847 2.534 -1.947 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -2.323 2.436 -0.957 1.00 0.00 H new ATOM 420 N THR A 30 -3.565 4.082 -0.282 1.00 0.00 N ATOM 421 CA THR A 30 -2.893 4.724 0.896 1.00 0.00 C ATOM 422 C THR A 30 -2.088 3.652 1.651 1.00 0.00 C ATOM 423 O THR A 30 -2.332 2.469 1.515 1.00 0.00 O ATOM 424 CB THR A 30 -3.976 5.328 1.810 1.00 0.00 C ATOM 425 OG1 THR A 30 -5.066 4.424 1.904 1.00 0.00 O ATOM 426 CG2 THR A 30 -4.487 6.644 1.215 1.00 0.00 C ATOM 0 H THR A 30 -4.260 3.377 -0.036 1.00 0.00 H new ATOM 0 HA THR A 30 -2.216 5.515 0.573 1.00 0.00 H new ATOM 0 HB THR A 30 -3.547 5.511 2.795 1.00 0.00 H new ATOM 0 HG1 THR A 30 -5.757 4.804 2.486 1.00 0.00 H new ATOM 0 HG21 THR A 30 -5.252 7.065 1.867 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.660 7.348 1.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 -4.913 6.457 0.229 1.00 0.00 H new ATOM 434 N ARG A 31 -1.118 4.059 2.424 1.00 0.00 N ATOM 435 CA ARG A 31 -0.274 3.072 3.168 1.00 0.00 C ATOM 436 C ARG A 31 -1.113 2.291 4.195 1.00 0.00 C ATOM 437 O ARG A 31 -0.737 1.223 4.633 1.00 0.00 O ATOM 438 CB ARG A 31 0.842 3.827 3.900 1.00 0.00 C ATOM 439 CG ARG A 31 1.823 2.829 4.527 1.00 0.00 C ATOM 440 CD ARG A 31 3.017 3.586 5.109 1.00 0.00 C ATOM 441 NE ARG A 31 3.757 4.266 4.005 1.00 0.00 N ATOM 442 CZ ARG A 31 4.640 5.195 4.270 1.00 0.00 C ATOM 443 NH1 ARG A 31 4.882 5.536 5.507 1.00 0.00 N ATOM 444 NH2 ARG A 31 5.280 5.782 3.297 1.00 0.00 N ATOM 0 H ARG A 31 -0.870 5.037 2.575 1.00 0.00 H new ATOM 0 HA ARG A 31 0.146 2.362 2.455 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.369 4.480 3.204 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.415 4.465 4.674 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.325 2.256 5.310 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.162 2.115 3.776 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.676 4.320 5.839 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.678 2.897 5.635 1.00 0.00 H new ATOM 0 HE ARG A 31 3.573 4.004 3.036 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.382 5.078 6.269 1.00 0.00 H new ATOM 0 HH12 ARG A 31 5.571 6.260 5.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 5.092 5.517 2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.968 6.506 3.503 1.00 0.00 H new ATOM 458 N GLU A 32 -2.225 2.835 4.605 1.00 0.00 N ATOM 459 CA GLU A 32 -3.074 2.158 5.635 1.00 0.00 C ATOM 460 C GLU A 32 -3.684 0.840 5.125 1.00 0.00 C ATOM 461 O GLU A 32 -4.079 0.006 5.916 1.00 0.00 O ATOM 462 CB GLU A 32 -4.206 3.103 6.042 1.00 0.00 C ATOM 463 CG GLU A 32 -3.616 4.430 6.523 1.00 0.00 C ATOM 464 CD GLU A 32 -4.749 5.374 6.933 1.00 0.00 C ATOM 465 OE1 GLU A 32 -5.219 6.108 6.079 1.00 0.00 O ATOM 466 OE2 GLU A 32 -5.126 5.347 8.093 1.00 0.00 O ATOM 0 H GLU A 32 -2.588 3.727 4.270 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.433 1.917 6.483 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -4.872 3.274 5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.804 2.651 6.833 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -2.948 4.258 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -3.019 4.883 5.731 1.00 0.00 H new ATOM 473 N ASP A 33 -3.782 0.629 3.831 1.00 0.00 N ATOM 474 CA ASP A 33 -4.387 -0.650 3.322 1.00 0.00 C ATOM 475 C ASP A 33 -3.279 -1.697 3.162 1.00 0.00 C ATOM 476 O ASP A 33 -3.315 -2.728 3.803 1.00 0.00 O ATOM 477 CB ASP A 33 -5.057 -0.401 1.965 1.00 0.00 C ATOM 478 CG ASP A 33 -5.794 -1.665 1.518 1.00 0.00 C ATOM 479 OD1 ASP A 33 -5.219 -2.735 1.633 1.00 0.00 O ATOM 480 OD2 ASP A 33 -6.921 -1.542 1.069 1.00 0.00 O ATOM 0 H ASP A 33 -3.472 1.280 3.110 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.135 -1.008 4.029 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.756 0.432 2.040 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.308 -0.123 1.224 1.00 0.00 H new ATOM 485 N VAL A 34 -2.291 -1.450 2.312 1.00 0.00 N ATOM 486 CA VAL A 34 -1.180 -2.440 2.126 1.00 0.00 C ATOM 487 C VAL A 34 -0.722 -2.979 3.494 1.00 0.00 C ATOM 488 O VAL A 34 -0.316 -4.118 3.622 1.00 0.00 O ATOM 489 CB VAL A 34 -0.009 -1.747 1.411 1.00 0.00 C ATOM 490 CG1 VAL A 34 0.971 -2.802 0.873 1.00 0.00 C ATOM 491 CG2 VAL A 34 -0.559 -0.900 0.248 1.00 0.00 C ATOM 0 H VAL A 34 -2.214 -0.606 1.745 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.531 -3.278 1.524 1.00 0.00 H new ATOM 0 HB VAL A 34 0.519 -1.102 2.113 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.799 -2.305 0.367 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.356 -3.397 1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.454 -3.453 0.168 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.266 -0.405 -0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.087 -1.545 -0.454 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.246 -0.149 0.638 1.00 0.00 H new ATOM 501 N GLU A 35 -0.815 -2.169 4.522 1.00 0.00 N ATOM 502 CA GLU A 35 -0.419 -2.626 5.885 1.00 0.00 C ATOM 503 C GLU A 35 -1.579 -3.443 6.486 1.00 0.00 C ATOM 504 O GLU A 35 -1.365 -4.534 6.973 1.00 0.00 O ATOM 505 CB GLU A 35 -0.133 -1.410 6.771 1.00 0.00 C ATOM 506 CG GLU A 35 1.146 -0.714 6.295 1.00 0.00 C ATOM 507 CD GLU A 35 1.485 0.436 7.245 1.00 0.00 C ATOM 508 OE1 GLU A 35 0.571 1.140 7.639 1.00 0.00 O ATOM 509 OE2 GLU A 35 2.653 0.593 7.560 1.00 0.00 O ATOM 0 H GLU A 35 -1.150 -1.207 4.471 1.00 0.00 H new ATOM 0 HA GLU A 35 0.479 -3.242 5.826 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.972 -0.715 6.734 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.024 -1.722 7.810 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.970 -1.427 6.262 1.00 0.00 H new ATOM 0 HG3 GLU A 35 1.011 -0.335 5.282 1.00 0.00 H new ATOM 516 N LYS A 36 -2.814 -2.934 6.453 1.00 0.00 N ATOM 517 CA LYS A 36 -3.970 -3.712 7.022 1.00 0.00 C ATOM 518 C LYS A 36 -3.879 -5.179 6.576 1.00 0.00 C ATOM 519 O LYS A 36 -4.180 -6.089 7.322 1.00 0.00 O ATOM 520 CB LYS A 36 -5.284 -3.107 6.521 1.00 0.00 C ATOM 521 CG LYS A 36 -6.465 -3.789 7.218 1.00 0.00 C ATOM 522 CD LYS A 36 -7.765 -3.086 6.823 1.00 0.00 C ATOM 523 CE LYS A 36 -8.943 -3.749 7.540 1.00 0.00 C ATOM 524 NZ LYS A 36 -8.965 -5.204 7.219 1.00 0.00 N ATOM 0 H LYS A 36 -3.057 -2.025 6.060 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.936 -3.665 8.110 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.301 -2.035 6.720 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.365 -3.232 5.441 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.508 -4.841 6.937 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.333 -3.753 8.299 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.714 -2.029 7.086 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.906 -3.139 5.743 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.855 -3.605 8.617 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.879 -3.283 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.914 -5.587 7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.729 -5.342 6.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.268 -5.700 7.810 1.00 0.00 H new ATOM 538 N HIS A 37 -3.421 -5.404 5.376 1.00 0.00 N ATOM 539 CA HIS A 37 -3.252 -6.794 4.885 1.00 0.00 C ATOM 540 C HIS A 37 -2.108 -7.410 5.684 1.00 0.00 C ATOM 541 O HIS A 37 -2.303 -8.285 6.502 1.00 0.00 O ATOM 542 CB HIS A 37 -2.897 -6.768 3.392 1.00 0.00 C ATOM 543 CG HIS A 37 -2.732 -8.174 2.885 1.00 0.00 C ATOM 544 ND1 HIS A 37 -3.104 -9.279 3.635 1.00 0.00 N ATOM 545 CD2 HIS A 37 -2.238 -8.670 1.704 1.00 0.00 C ATOM 546 CE1 HIS A 37 -2.830 -10.375 2.904 1.00 0.00 C ATOM 547 NE2 HIS A 37 -2.300 -10.061 1.719 1.00 0.00 N ATOM 0 H HIS A 37 -3.155 -4.677 4.712 1.00 0.00 H new ATOM 0 HA HIS A 37 -4.167 -7.374 5.009 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -3.681 -6.259 2.831 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -1.977 -6.205 3.237 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -1.859 -8.073 0.888 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -3.016 -11.386 3.235 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.004 -10.702 0.983 1.00 0.00 H new ATOM 555 N LEU A 38 -0.914 -6.928 5.469 1.00 0.00 N ATOM 556 CA LEU A 38 0.252 -7.455 6.243 1.00 0.00 C ATOM 557 C LEU A 38 0.066 -7.061 7.731 1.00 0.00 C ATOM 558 O LEU A 38 -0.797 -7.602 8.394 1.00 0.00 O ATOM 559 CB LEU A 38 1.550 -6.838 5.701 1.00 0.00 C ATOM 560 CG LEU A 38 1.772 -7.243 4.220 1.00 0.00 C ATOM 561 CD1 LEU A 38 2.767 -6.270 3.572 1.00 0.00 C ATOM 562 CD2 LEU A 38 2.331 -8.679 4.124 1.00 0.00 C ATOM 0 H LEU A 38 -0.694 -6.195 4.794 1.00 0.00 H new ATOM 0 HA LEU A 38 0.311 -8.539 6.147 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.505 -5.752 5.784 1.00 0.00 H new ATOM 0 HB3 LEU A 38 2.395 -7.168 6.304 1.00 0.00 H new ATOM 0 HG LEU A 38 0.814 -7.204 3.701 1.00 0.00 H new ATOM 0 HD11 LEU A 38 2.926 -6.551 2.531 1.00 0.00 H new ATOM 0 HD12 LEU A 38 2.367 -5.257 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 38 3.716 -6.310 4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.479 -8.943 3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 38 3.284 -8.734 4.650 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.625 -9.375 4.577 1.00 0.00 H new ATOM 574 N ALA A 39 0.840 -6.117 8.281 1.00 0.00 N ATOM 575 CA ALA A 39 0.635 -5.737 9.714 1.00 0.00 C ATOM 576 C ALA A 39 0.597 -6.994 10.595 1.00 0.00 C ATOM 577 O ALA A 39 1.143 -8.021 10.247 1.00 0.00 O ATOM 578 CB ALA A 39 -0.686 -4.968 9.847 1.00 0.00 C ATOM 0 H ALA A 39 1.584 -5.614 7.797 1.00 0.00 H new ATOM 0 HA ALA A 39 1.461 -5.106 10.042 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.841 -4.688 10.889 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -0.647 -4.069 9.232 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -1.510 -5.600 9.515 1.00 0.00 H new