USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 417 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 39 GLN : amide:sc= -2.9 X(o=-21,f=-21!) USER MOD Set 1.2: A 49 HIS : no HD1:sc= -18! C(o=-21!,f=-21!) USER MOD Set 2.1: A 12 CYS SG : rot 98:sc= -8.46! USER MOD Set 2.2: A 16 GLN : amide:sc= -6.22! C(o=-15!,f=-27!) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD Single : A 8 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.024) USER MOD Single : A 10 MET CE :methyl -139:sc= -2.66! (180deg=-3.7) USER MOD Single : A 11 GLN : amide:sc= -1.58! C(o=-1.6!,f=-7.2!) USER MOD Single : A 17 THR OG1 : rot 127:sc= 1.48 USER MOD Single : A 19 HIS : no HD1:sc= -0.264 X(o=-0.26,f=-0.022) USER MOD Single : A 24 GLN : amide:sc= -1.48! C(o=-1.5!,f=-3.3!) USER MOD Single : A 37 ASN : amide:sc= -0.831 K(o=-0.83,f=-4.5!) USER MOD Single : A 38 GLN : amide:sc= -2.4! C(o=-2.4!,f=-5.8!) USER MOD Single : A 45 GLN : amide:sc= -0.0898 X(o=-0.09,f=-0.5) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -0.125 X(o=-0.12,f=-0.5) USER MOD Single : A 56 GLN : amide:sc= -1.81 K(o=-1.8,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 11.831 3.392 1.411 1.00 0.00 N ATOM 21 CA GLN A 2 11.077 4.583 1.869 1.00 0.00 C ATOM 22 C GLN A 2 9.839 4.707 1.037 1.00 0.00 C ATOM 23 O GLN A 2 9.784 4.302 -0.105 1.00 0.00 O ATOM 24 CB GLN A 2 11.964 5.788 1.666 1.00 0.00 C ATOM 25 CG GLN A 2 11.209 7.017 2.167 1.00 0.00 C ATOM 26 CD GLN A 2 11.950 8.298 1.777 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.001 8.247 1.163 1.00 0.00 O ATOM 28 NE2 GLN A 2 11.443 9.455 2.111 1.00 0.00 N ATOM 0 HA GLN A 2 10.794 4.502 2.919 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.901 5.668 2.210 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.219 5.901 0.612 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.203 7.029 1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 2 11.101 6.968 3.251 1.00 0.00 H new ATOM 0 HE21 GLN A 2 10.563 9.497 2.625 1.00 0.00 H new ATOM 0 HE22 GLN A 2 11.927 10.316 1.858 1.00 0.00 H new ATOM 37 N ILE A 3 8.807 5.166 1.627 1.00 0.00 N ATOM 38 CA ILE A 3 7.551 5.209 0.894 1.00 0.00 C ATOM 39 C ILE A 3 6.689 6.379 1.335 1.00 0.00 C ATOM 40 O ILE A 3 7.010 7.101 2.255 1.00 0.00 O ATOM 41 CB ILE A 3 6.883 3.879 1.261 1.00 0.00 C ATOM 42 CG1 ILE A 3 5.955 4.068 2.478 1.00 0.00 C ATOM 43 CG2 ILE A 3 7.954 2.828 1.608 1.00 0.00 C ATOM 44 CD1 ILE A 3 5.953 2.820 3.375 1.00 0.00 C ATOM 0 H ILE A 3 8.776 5.514 2.585 1.00 0.00 H new ATOM 0 HA ILE A 3 7.696 5.341 -0.178 1.00 0.00 H new ATOM 0 HB ILE A 3 6.299 3.539 0.406 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.280 4.933 3.055 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.941 4.275 2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.469 1.887 1.867 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.606 2.676 0.748 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.545 3.177 2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.290 2.984 4.224 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.604 1.961 2.802 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.964 2.629 3.735 1.00 0.00 H new ATOM 56 N LEU A 4 5.561 6.516 0.719 1.00 0.00 N ATOM 57 CA LEU A 4 4.621 7.567 1.136 1.00 0.00 C ATOM 58 C LEU A 4 3.255 6.927 1.305 1.00 0.00 C ATOM 59 O LEU A 4 2.617 6.538 0.349 1.00 0.00 O ATOM 60 CB LEU A 4 4.592 8.599 0.017 1.00 0.00 C ATOM 61 CG LEU A 4 3.669 9.756 0.438 1.00 0.00 C ATOM 62 CD1 LEU A 4 2.224 9.331 0.237 1.00 0.00 C ATOM 63 CD2 LEU A 4 3.887 10.067 1.915 1.00 0.00 C ATOM 0 H LEU A 4 5.249 5.939 -0.062 1.00 0.00 H new ATOM 0 HA LEU A 4 4.910 8.041 2.074 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.597 8.970 -0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.232 8.145 -0.906 1.00 0.00 H new ATOM 0 HG LEU A 4 3.891 10.639 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.561 10.144 0.533 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.058 9.091 -0.813 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.015 8.452 0.847 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.234 10.887 2.215 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.657 9.184 2.511 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.926 10.354 2.077 1.00 0.00 H new ATOM 75 N PHE A 5 2.800 6.803 2.509 1.00 0.00 N ATOM 76 CA PHE A 5 1.468 6.172 2.725 1.00 0.00 C ATOM 77 C PHE A 5 0.478 7.259 3.149 1.00 0.00 C ATOM 78 O PHE A 5 0.482 7.719 4.268 1.00 0.00 O ATOM 79 CB PHE A 5 1.721 5.133 3.828 1.00 0.00 C ATOM 80 CG PHE A 5 0.454 4.404 4.235 1.00 0.00 C ATOM 81 CD1 PHE A 5 0.039 3.267 3.528 1.00 0.00 C ATOM 82 CD2 PHE A 5 -0.277 4.839 5.348 1.00 0.00 C ATOM 83 CE1 PHE A 5 -1.108 2.570 3.931 1.00 0.00 C ATOM 84 CE2 PHE A 5 -1.427 4.145 5.746 1.00 0.00 C ATOM 85 CZ PHE A 5 -1.840 3.011 5.040 1.00 0.00 C ATOM 0 H PHE A 5 3.284 7.107 3.354 1.00 0.00 H new ATOM 0 HA PHE A 5 1.040 5.697 1.842 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.458 4.409 3.480 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.148 5.629 4.700 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.604 2.928 2.672 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.046 5.710 5.899 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.427 1.693 3.387 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.995 4.486 6.599 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.725 2.475 5.350 1.00 0.00 H new ATOM 95 N ASN A 6 -0.356 7.686 2.243 1.00 0.00 N ATOM 96 CA ASN A 6 -1.333 8.757 2.573 1.00 0.00 C ATOM 97 C ASN A 6 -0.594 10.052 2.884 1.00 0.00 C ATOM 98 O ASN A 6 -0.726 10.637 3.943 1.00 0.00 O ATOM 99 CB ASN A 6 -2.117 8.244 3.783 1.00 0.00 C ATOM 100 CG ASN A 6 -3.449 8.992 3.901 1.00 0.00 C ATOM 101 OD1 ASN A 6 -4.301 8.879 3.040 1.00 0.00 O ATOM 102 ND2 ASN A 6 -3.670 9.745 4.945 1.00 0.00 N ATOM 0 H ASN A 6 -0.402 7.338 1.285 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.008 8.977 1.745 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.299 7.174 3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.531 8.383 4.692 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.558 10.239 5.039 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.955 9.839 5.666 1.00 0.00 H new ATOM 109 N ASP A 7 0.196 10.483 1.953 1.00 0.00 N ATOM 110 CA ASP A 7 0.989 11.724 2.126 1.00 0.00 C ATOM 111 C ASP A 7 1.856 11.604 3.382 1.00 0.00 C ATOM 112 O ASP A 7 2.349 12.582 3.901 1.00 0.00 O ATOM 113 CB ASP A 7 0.018 12.894 2.256 1.00 0.00 C ATOM 114 CG ASP A 7 -1.349 12.556 1.647 1.00 0.00 C ATOM 115 OD1 ASP A 7 -1.421 12.421 0.435 1.00 0.00 O ATOM 116 OD2 ASP A 7 -2.301 12.446 2.402 1.00 0.00 O ATOM 0 H ASP A 7 0.330 10.017 1.056 1.00 0.00 H new ATOM 0 HA ASP A 7 1.645 11.885 1.270 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.104 13.152 3.308 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.433 13.771 1.759 1.00 0.00 H new ATOM 121 N GLN A 8 2.068 10.401 3.851 1.00 0.00 N ATOM 122 CA GLN A 8 2.937 10.208 5.052 1.00 0.00 C ATOM 123 C GLN A 8 4.196 9.441 4.649 1.00 0.00 C ATOM 124 O GLN A 8 4.133 8.379 4.072 1.00 0.00 O ATOM 125 CB GLN A 8 2.100 9.394 6.024 1.00 0.00 C ATOM 126 CG GLN A 8 0.792 10.138 6.281 1.00 0.00 C ATOM 127 CD GLN A 8 0.644 10.415 7.778 1.00 0.00 C ATOM 128 OE1 GLN A 8 -0.390 10.143 8.360 1.00 0.00 O ATOM 129 NE2 GLN A 8 1.638 10.950 8.433 1.00 0.00 N ATOM 0 H GLN A 8 1.678 9.545 3.456 1.00 0.00 H new ATOM 0 HA GLN A 8 3.257 11.151 5.495 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.898 8.405 5.613 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.642 9.247 6.958 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.780 11.075 5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.051 9.545 5.926 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.505 11.178 7.947 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.548 11.140 9.431 1.00 0.00 H new ATOM 138 N ALA A 9 5.341 9.981 4.919 1.00 0.00 N ATOM 139 CA ALA A 9 6.594 9.284 4.508 1.00 0.00 C ATOM 140 C ALA A 9 6.910 8.087 5.418 1.00 0.00 C ATOM 141 O ALA A 9 6.599 8.073 6.593 1.00 0.00 O ATOM 142 CB ALA A 9 7.670 10.355 4.608 1.00 0.00 C ATOM 0 H ALA A 9 5.471 10.869 5.403 1.00 0.00 H new ATOM 0 HA ALA A 9 6.516 8.863 3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.633 9.931 4.323 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.425 11.181 3.940 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.724 10.721 5.633 1.00 0.00 H new ATOM 148 N MET A 10 7.513 7.072 4.855 1.00 0.00 N ATOM 149 CA MET A 10 7.842 5.834 5.647 1.00 0.00 C ATOM 150 C MET A 10 9.157 5.200 5.233 1.00 0.00 C ATOM 151 O MET A 10 9.836 5.634 4.328 1.00 0.00 O ATOM 152 CB MET A 10 6.793 4.815 5.255 1.00 0.00 C ATOM 153 CG MET A 10 6.320 4.014 6.459 1.00 0.00 C ATOM 154 SD MET A 10 5.163 5.006 7.427 1.00 0.00 S ATOM 155 CE MET A 10 3.723 4.714 6.375 1.00 0.00 C ATOM 0 H MET A 10 7.796 7.041 3.875 1.00 0.00 H new ATOM 0 HA MET A 10 7.887 6.102 6.703 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.944 5.322 4.797 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.203 4.139 4.505 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.839 3.093 6.130 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.172 3.726 7.075 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.160 5.640 6.264 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.052 4.370 5.395 1.00 0.00 H new ATOM 0 HE3 MET A 10 3.087 3.955 6.831 1.00 0.00 H new ATOM 165 N GLN A 11 9.440 4.094 5.864 1.00 0.00 N ATOM 166 CA GLN A 11 10.621 3.274 5.520 1.00 0.00 C ATOM 167 C GLN A 11 10.274 1.826 5.843 1.00 0.00 C ATOM 168 O GLN A 11 9.884 1.491 6.944 1.00 0.00 O ATOM 169 CB GLN A 11 11.789 3.700 6.388 1.00 0.00 C ATOM 170 CG GLN A 11 11.706 5.186 6.740 1.00 0.00 C ATOM 171 CD GLN A 11 10.930 5.374 8.043 1.00 0.00 C ATOM 172 OE1 GLN A 11 9.940 4.710 8.279 1.00 0.00 O ATOM 173 NE2 GLN A 11 11.342 6.259 8.907 1.00 0.00 N ATOM 0 H GLN A 11 8.878 3.718 6.628 1.00 0.00 H new ATOM 0 HA GLN A 11 10.886 3.393 4.469 1.00 0.00 H new ATOM 0 HB2 GLN A 11 11.800 3.107 7.303 1.00 0.00 H new ATOM 0 HB3 GLN A 11 12.725 3.499 5.866 1.00 0.00 H new ATOM 0 HG2 GLN A 11 12.709 5.600 6.842 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.216 5.732 5.934 1.00 0.00 H new ATOM 0 HE21 GLN A 11 12.173 6.816 8.709 1.00 0.00 H new ATOM 0 HE22 GLN A 11 10.833 6.394 9.781 1.00 0.00 H new ATOM 182 N CYS A 12 10.407 0.984 4.890 1.00 0.00 N ATOM 183 CA CYS A 12 10.087 -0.459 5.103 1.00 0.00 C ATOM 184 C CYS A 12 10.919 -1.322 4.169 1.00 0.00 C ATOM 185 O CYS A 12 12.047 -1.004 3.862 1.00 0.00 O ATOM 186 CB CYS A 12 8.585 -0.590 4.838 1.00 0.00 C ATOM 187 SG CYS A 12 8.202 0.015 3.189 1.00 0.00 S ATOM 0 H CYS A 12 10.728 1.220 3.951 1.00 0.00 H new ATOM 0 HA CYS A 12 10.325 -0.798 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.279 -1.632 4.933 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.024 -0.024 5.582 1.00 0.00 H new ATOM 0 HG CYS A 12 8.118 -0.989 2.367 1.00 0.00 H new ATOM 193 N ALA A 13 10.408 -2.442 3.774 1.00 0.00 N ATOM 194 CA ALA A 13 11.206 -3.352 2.919 1.00 0.00 C ATOM 195 C ALA A 13 11.020 -3.121 1.419 1.00 0.00 C ATOM 196 O ALA A 13 9.975 -3.385 0.859 1.00 0.00 O ATOM 197 CB ALA A 13 10.730 -4.752 3.307 1.00 0.00 C ATOM 0 H ALA A 13 9.470 -2.770 4.005 1.00 0.00 H new ATOM 0 HA ALA A 13 12.271 -3.187 3.084 1.00 0.00 H new ATOM 0 HB1 ALA A 13 11.270 -5.495 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.919 -4.920 4.367 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.662 -4.841 3.110 1.00 0.00 H new ATOM 203 N ALA A 14 12.056 -2.674 0.755 1.00 0.00 N ATOM 204 CA ALA A 14 11.954 -2.486 -0.722 1.00 0.00 C ATOM 205 C ALA A 14 11.758 -3.839 -1.393 1.00 0.00 C ATOM 206 O ALA A 14 12.344 -4.829 -1.010 1.00 0.00 O ATOM 207 CB ALA A 14 13.280 -1.887 -1.179 1.00 0.00 C ATOM 0 H ALA A 14 12.958 -2.434 1.167 1.00 0.00 H new ATOM 0 HA ALA A 14 11.114 -1.841 -0.981 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.256 -1.730 -2.257 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.441 -0.933 -0.677 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.093 -2.570 -0.930 1.00 0.00 H new ATOM 213 N GLY A 15 10.937 -3.884 -2.390 1.00 0.00 N ATOM 214 CA GLY A 15 10.686 -5.161 -3.098 1.00 0.00 C ATOM 215 C GLY A 15 9.584 -5.933 -2.373 1.00 0.00 C ATOM 216 O GLY A 15 9.211 -7.022 -2.758 1.00 0.00 O ATOM 0 H GLY A 15 10.421 -3.082 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.391 -4.966 -4.129 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.599 -5.756 -3.134 1.00 0.00 H new ATOM 220 N GLN A 16 9.053 -5.365 -1.326 1.00 0.00 N ATOM 221 CA GLN A 16 7.964 -6.040 -0.568 1.00 0.00 C ATOM 222 C GLN A 16 6.608 -5.537 -1.086 1.00 0.00 C ATOM 223 O GLN A 16 6.411 -4.353 -1.207 1.00 0.00 O ATOM 224 CB GLN A 16 8.210 -5.605 0.880 1.00 0.00 C ATOM 225 CG GLN A 16 7.295 -4.432 1.262 1.00 0.00 C ATOM 226 CD GLN A 16 7.604 -3.992 2.694 1.00 0.00 C ATOM 227 OE1 GLN A 16 8.127 -2.921 2.917 1.00 0.00 O ATOM 228 NE2 GLN A 16 7.297 -4.787 3.678 1.00 0.00 N ATOM 0 H GLN A 16 9.330 -4.454 -0.960 1.00 0.00 H new ATOM 0 HA GLN A 16 7.954 -7.125 -0.669 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.031 -6.445 1.552 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.253 -5.314 1.004 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.445 -3.600 0.574 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.250 -4.730 1.179 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.857 -5.687 3.488 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.496 -4.509 4.639 1.00 0.00 H new ATOM 237 N THR A 17 5.676 -6.400 -1.405 1.00 0.00 N ATOM 238 CA THR A 17 4.367 -5.891 -1.918 1.00 0.00 C ATOM 239 C THR A 17 3.673 -5.010 -0.894 1.00 0.00 C ATOM 240 O THR A 17 4.227 -4.601 0.105 1.00 0.00 O ATOM 241 CB THR A 17 3.436 -7.084 -2.138 1.00 0.00 C ATOM 242 OG1 THR A 17 2.828 -7.427 -0.901 1.00 0.00 O ATOM 243 CG2 THR A 17 4.187 -8.296 -2.655 1.00 0.00 C ATOM 0 H THR A 17 5.761 -7.414 -1.335 1.00 0.00 H new ATOM 0 HA THR A 17 4.566 -5.327 -2.829 1.00 0.00 H new ATOM 0 HB THR A 17 2.691 -6.797 -2.880 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.855 -7.462 -1.013 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.490 -9.122 -2.798 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.661 -8.052 -3.606 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.950 -8.586 -1.933 1.00 0.00 H new ATOM 251 N VAL A 18 2.421 -4.789 -1.146 1.00 0.00 N ATOM 252 CA VAL A 18 1.553 -4.008 -0.235 1.00 0.00 C ATOM 253 C VAL A 18 1.190 -4.883 0.923 1.00 0.00 C ATOM 254 O VAL A 18 1.447 -4.586 2.065 1.00 0.00 O ATOM 255 CB VAL A 18 0.330 -3.822 -1.052 1.00 0.00 C ATOM 256 CG1 VAL A 18 -0.719 -3.059 -0.265 1.00 0.00 C ATOM 257 CG2 VAL A 18 0.709 -3.112 -2.327 1.00 0.00 C ATOM 0 H VAL A 18 1.945 -5.132 -1.980 1.00 0.00 H new ATOM 0 HA VAL A 18 2.003 -3.085 0.132 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.108 -4.787 -1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.611 -2.930 -0.878 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.975 -3.617 0.636 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.325 -2.081 0.013 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.180 -2.967 -2.941 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.147 -2.143 -2.087 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.435 -3.712 -2.876 1.00 0.00 H new ATOM 267 N HIS A 19 0.642 -6.025 0.608 1.00 0.00 N ATOM 268 CA HIS A 19 0.319 -6.988 1.667 1.00 0.00 C ATOM 269 C HIS A 19 1.581 -7.107 2.484 1.00 0.00 C ATOM 270 O HIS A 19 1.575 -7.335 3.681 1.00 0.00 O ATOM 271 CB HIS A 19 0.054 -8.291 0.917 1.00 0.00 C ATOM 272 CG HIS A 19 -0.483 -9.324 1.863 1.00 0.00 C ATOM 273 ND1 HIS A 19 -1.739 -9.889 1.707 1.00 0.00 N ATOM 274 CD2 HIS A 19 0.062 -9.920 2.974 1.00 0.00 C ATOM 275 CE1 HIS A 19 -1.904 -10.781 2.695 1.00 0.00 C ATOM 276 NE2 HIS A 19 -0.837 -10.839 3.500 1.00 0.00 N ATOM 0 H HIS A 19 0.409 -6.321 -0.340 1.00 0.00 H new ATOM 0 HA HIS A 19 -0.523 -6.725 2.307 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.659 -8.118 0.111 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.975 -8.650 0.457 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.041 -9.707 3.377 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.792 -11.381 2.825 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.711 -11.430 4.322 1.00 0.00 H new ATOM 284 N GLU A 20 2.678 -6.894 1.804 1.00 0.00 N ATOM 285 CA GLU A 20 3.992 -6.942 2.485 1.00 0.00 C ATOM 286 C GLU A 20 4.263 -5.592 3.127 1.00 0.00 C ATOM 287 O GLU A 20 4.819 -5.511 4.206 1.00 0.00 O ATOM 288 CB GLU A 20 5.016 -7.249 1.398 1.00 0.00 C ATOM 289 CG GLU A 20 5.011 -8.753 1.087 1.00 0.00 C ATOM 290 CD GLU A 20 5.706 -9.524 2.215 1.00 0.00 C ATOM 291 OE1 GLU A 20 6.876 -9.266 2.455 1.00 0.00 O ATOM 292 OE2 GLU A 20 5.060 -10.364 2.817 1.00 0.00 O ATOM 0 H GLU A 20 2.714 -6.689 0.805 1.00 0.00 H new ATOM 0 HA GLU A 20 4.031 -7.696 3.271 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.784 -6.681 0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.009 -6.939 1.723 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.986 -9.106 0.972 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.520 -8.939 0.141 1.00 0.00 H new ATOM 299 N LEU A 21 3.863 -4.519 2.491 1.00 0.00 N ATOM 300 CA LEU A 21 4.099 -3.196 3.121 1.00 0.00 C ATOM 301 C LEU A 21 3.070 -2.995 4.228 1.00 0.00 C ATOM 302 O LEU A 21 3.413 -2.858 5.370 1.00 0.00 O ATOM 303 CB LEU A 21 3.913 -2.143 2.033 1.00 0.00 C ATOM 304 CG LEU A 21 4.013 -0.763 2.694 1.00 0.00 C ATOM 305 CD1 LEU A 21 5.294 -0.693 3.535 1.00 0.00 C ATOM 306 CD2 LEU A 21 4.060 0.333 1.632 1.00 0.00 C ATOM 0 H LEU A 21 3.395 -4.505 1.585 1.00 0.00 H new ATOM 0 HA LEU A 21 5.098 -3.124 3.551 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.675 -2.253 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.945 -2.264 1.546 1.00 0.00 H new ATOM 0 HG LEU A 21 3.138 -0.614 3.326 1.00 0.00 H new ATOM 0 HD11 LEU A 21 5.367 0.287 4.006 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.266 -1.464 4.305 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.160 -0.852 2.893 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.131 1.307 2.117 1.00 0.00 H new ATOM 0 HD22 LEU A 21 4.929 0.182 0.992 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.153 0.294 1.028 1.00 0.00 H new ATOM 318 N LEU A 22 1.812 -3.017 3.889 1.00 0.00 N ATOM 319 CA LEU A 22 0.747 -2.867 4.920 1.00 0.00 C ATOM 320 C LEU A 22 1.093 -3.706 6.140 1.00 0.00 C ATOM 321 O LEU A 22 1.171 -3.222 7.251 1.00 0.00 O ATOM 322 CB LEU A 22 -0.501 -3.432 4.249 1.00 0.00 C ATOM 323 CG LEU A 22 -1.117 -2.385 3.339 1.00 0.00 C ATOM 324 CD1 LEU A 22 -2.327 -2.991 2.636 1.00 0.00 C ATOM 325 CD2 LEU A 22 -1.553 -1.198 4.185 1.00 0.00 C ATOM 0 H LEU A 22 1.473 -3.133 2.934 1.00 0.00 H new ATOM 0 HA LEU A 22 0.622 -1.836 5.252 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.244 -4.321 3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.223 -3.740 5.005 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.393 -2.055 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.777 -2.246 1.979 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.012 -3.852 2.046 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.058 -3.309 3.379 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.998 -0.438 3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.287 -1.526 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.687 -0.779 4.698 1.00 0.00 H new ATOM 337 N GLU A 23 1.312 -4.967 5.923 1.00 0.00 N ATOM 338 CA GLU A 23 1.677 -5.872 7.058 1.00 0.00 C ATOM 339 C GLU A 23 2.897 -5.299 7.779 1.00 0.00 C ATOM 340 O GLU A 23 2.921 -5.198 8.990 1.00 0.00 O ATOM 341 CB GLU A 23 2.012 -7.204 6.389 1.00 0.00 C ATOM 342 CG GLU A 23 2.355 -8.258 7.447 1.00 0.00 C ATOM 343 CD GLU A 23 1.109 -9.082 7.777 1.00 0.00 C ATOM 344 OE1 GLU A 23 0.140 -8.502 8.245 1.00 0.00 O ATOM 345 OE2 GLU A 23 1.147 -10.284 7.558 1.00 0.00 O ATOM 0 H GLU A 23 1.256 -5.418 5.010 1.00 0.00 H new ATOM 0 HA GLU A 23 0.886 -5.982 7.799 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.166 -7.541 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.853 -7.075 5.708 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.148 -8.910 7.081 1.00 0.00 H new ATOM 0 HG3 GLU A 23 2.732 -7.774 8.348 1.00 0.00 H new ATOM 352 N GLN A 24 3.897 -4.890 7.039 1.00 0.00 N ATOM 353 CA GLN A 24 5.099 -4.285 7.677 1.00 0.00 C ATOM 354 C GLN A 24 4.703 -2.959 8.322 1.00 0.00 C ATOM 355 O GLN A 24 5.220 -2.566 9.350 1.00 0.00 O ATOM 356 CB GLN A 24 6.083 -4.040 6.533 1.00 0.00 C ATOM 357 CG GLN A 24 7.382 -3.479 7.106 1.00 0.00 C ATOM 358 CD GLN A 24 8.016 -4.522 8.024 1.00 0.00 C ATOM 359 OE1 GLN A 24 7.541 -4.752 9.118 1.00 0.00 O ATOM 360 NE2 GLN A 24 9.074 -5.168 7.626 1.00 0.00 N ATOM 0 H GLN A 24 3.930 -4.950 6.021 1.00 0.00 H new ATOM 0 HA GLN A 24 5.532 -4.922 8.449 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.278 -4.970 5.999 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.657 -3.342 5.813 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.068 -3.222 6.299 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.183 -2.562 7.660 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.474 -4.976 6.707 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.503 -5.867 8.233 1.00 0.00 H new ATOM 369 N LEU A 25 3.767 -2.279 7.715 1.00 0.00 N ATOM 370 CA LEU A 25 3.283 -0.988 8.249 1.00 0.00 C ATOM 371 C LEU A 25 2.377 -1.277 9.440 1.00 0.00 C ATOM 372 O LEU A 25 2.128 -0.418 10.258 1.00 0.00 O ATOM 373 CB LEU A 25 2.454 -0.381 7.111 1.00 0.00 C ATOM 374 CG LEU A 25 3.330 0.020 5.907 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.669 1.182 5.167 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.725 0.460 6.359 1.00 0.00 C ATOM 0 H LEU A 25 3.312 -2.578 6.852 1.00 0.00 H new ATOM 0 HA LEU A 25 4.086 -0.325 8.569 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.701 -1.100 6.788 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.921 0.495 7.479 1.00 0.00 H new ATOM 0 HG LEU A 25 3.429 -0.848 5.255 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.285 1.468 4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.684 0.876 4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.566 2.032 5.842 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.319 0.737 5.488 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.638 1.318 7.026 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.213 -0.361 6.885 1.00 0.00 H new ATOM 388 N ASP A 26 1.869 -2.492 9.510 1.00 0.00 N ATOM 389 CA ASP A 26 0.950 -2.907 10.612 1.00 0.00 C ATOM 390 C ASP A 26 -0.463 -2.409 10.317 1.00 0.00 C ATOM 391 O ASP A 26 -1.220 -2.078 11.208 1.00 0.00 O ATOM 392 CB ASP A 26 1.499 -2.253 11.877 1.00 0.00 C ATOM 393 CG ASP A 26 0.890 -2.909 13.117 1.00 0.00 C ATOM 394 OD1 ASP A 26 0.733 -4.121 13.109 1.00 0.00 O ATOM 395 OD2 ASP A 26 0.595 -2.187 14.058 1.00 0.00 O ATOM 0 H ASP A 26 2.062 -3.226 8.829 1.00 0.00 H new ATOM 0 HA ASP A 26 0.898 -3.990 10.719 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.585 -2.348 11.902 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.272 -1.187 11.872 1.00 0.00 H new ATOM 475 N ALA A 32 -10.261 -1.854 2.177 1.00 0.00 N ATOM 476 CA ALA A 32 -9.492 -0.624 1.823 1.00 0.00 C ATOM 477 C ALA A 32 -8.907 -0.731 0.416 1.00 0.00 C ATOM 478 O ALA A 32 -8.719 -1.808 -0.113 1.00 0.00 O ATOM 479 CB ALA A 32 -8.342 -0.572 2.825 1.00 0.00 C ATOM 0 HA ALA A 32 -10.130 0.259 1.851 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.729 0.308 2.630 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.743 -0.517 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.732 -1.469 2.725 1.00 0.00 H new ATOM 485 N ALA A 33 -8.579 0.384 -0.168 1.00 0.00 N ATOM 486 CA ALA A 33 -7.960 0.374 -1.524 1.00 0.00 C ATOM 487 C ALA A 33 -6.882 1.453 -1.559 1.00 0.00 C ATOM 488 O ALA A 33 -6.889 2.349 -0.745 1.00 0.00 O ATOM 489 CB ALA A 33 -9.085 0.688 -2.502 1.00 0.00 C ATOM 0 H ALA A 33 -8.713 1.310 0.237 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.497 -0.579 -1.778 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.692 0.695 -3.519 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.862 -0.072 -2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.507 1.666 -2.269 1.00 0.00 H new ATOM 495 N LEU A 34 -5.935 1.378 -2.452 1.00 0.00 N ATOM 496 CA LEU A 34 -4.870 2.420 -2.433 1.00 0.00 C ATOM 497 C LEU A 34 -4.341 2.744 -3.842 1.00 0.00 C ATOM 498 O LEU A 34 -4.486 1.970 -4.768 1.00 0.00 O ATOM 499 CB LEU A 34 -3.789 1.791 -1.529 1.00 0.00 C ATOM 500 CG LEU A 34 -2.399 1.811 -2.184 1.00 0.00 C ATOM 501 CD1 LEU A 34 -1.358 1.346 -1.163 1.00 0.00 C ATOM 502 CD2 LEU A 34 -2.375 0.856 -3.381 1.00 0.00 C ATOM 0 H LEU A 34 -5.851 0.663 -3.175 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.224 3.383 -2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.750 2.331 -0.583 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.065 0.762 -1.298 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.174 2.823 -2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.369 1.358 -1.621 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.368 2.015 -0.303 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.595 0.333 -0.837 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.387 0.874 -3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.599 -0.156 -3.044 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.121 1.169 -4.111 1.00 0.00 H new ATOM 514 N ALA A 35 -3.699 3.883 -3.997 1.00 0.00 N ATOM 515 CA ALA A 35 -3.125 4.242 -5.331 1.00 0.00 C ATOM 516 C ALA A 35 -1.639 4.514 -5.161 1.00 0.00 C ATOM 517 O ALA A 35 -1.244 5.412 -4.446 1.00 0.00 O ATOM 518 CB ALA A 35 -3.842 5.514 -5.797 1.00 0.00 C ATOM 0 H ALA A 35 -3.550 4.573 -3.260 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.256 3.442 -6.059 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.454 5.815 -6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.912 5.320 -5.877 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.671 6.313 -5.076 1.00 0.00 H new ATOM 524 N ILE A 36 -0.807 3.748 -5.798 1.00 0.00 N ATOM 525 CA ILE A 36 0.650 3.993 -5.640 1.00 0.00 C ATOM 526 C ILE A 36 1.223 4.588 -6.918 1.00 0.00 C ATOM 527 O ILE A 36 0.949 4.124 -7.993 1.00 0.00 O ATOM 528 CB ILE A 36 1.272 2.627 -5.372 1.00 0.00 C ATOM 529 CG1 ILE A 36 0.740 2.082 -4.052 1.00 0.00 C ATOM 530 CG2 ILE A 36 2.787 2.776 -5.297 1.00 0.00 C ATOM 531 CD1 ILE A 36 1.522 0.831 -3.652 1.00 0.00 C ATOM 0 H ILE A 36 -1.064 2.975 -6.412 1.00 0.00 H new ATOM 0 HA ILE A 36 0.856 4.695 -4.832 1.00 0.00 H new ATOM 0 HB ILE A 36 1.015 1.936 -6.175 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.828 2.840 -3.274 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.319 1.844 -4.147 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.239 1.803 -5.105 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.161 3.170 -6.242 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.046 3.461 -4.490 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.136 0.447 -2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.412 0.070 -4.425 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.577 1.082 -3.538 1.00 0.00 H new ATOM 543 N ASN A 37 2.021 5.610 -6.821 1.00 0.00 N ATOM 544 CA ASN A 37 2.587 6.197 -8.064 1.00 0.00 C ATOM 545 C ASN A 37 1.444 6.560 -9.015 1.00 0.00 C ATOM 546 O ASN A 37 1.654 6.719 -10.195 1.00 0.00 O ATOM 547 CB ASN A 37 3.470 5.095 -8.654 1.00 0.00 C ATOM 548 CG ASN A 37 4.829 5.113 -7.956 1.00 0.00 C ATOM 549 OD1 ASN A 37 5.078 5.955 -7.117 1.00 0.00 O ATOM 550 ND2 ASN A 37 5.727 4.218 -8.271 1.00 0.00 N ATOM 0 H ASN A 37 2.303 6.059 -5.950 1.00 0.00 H new ATOM 0 HA ASN A 37 3.158 7.108 -7.887 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.994 4.123 -8.525 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.596 5.248 -9.726 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.638 4.226 -7.812 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.517 3.511 -8.976 1.00 0.00 H new ATOM 557 N GLN A 38 0.244 6.691 -8.483 1.00 0.00 N ATOM 558 CA GLN A 38 -0.975 7.053 -9.295 1.00 0.00 C ATOM 559 C GLN A 38 -1.674 5.809 -9.859 1.00 0.00 C ATOM 560 O GLN A 38 -2.684 5.909 -10.525 1.00 0.00 O ATOM 561 CB GLN A 38 -0.508 8.015 -10.405 1.00 0.00 C ATOM 562 CG GLN A 38 -0.199 7.261 -11.701 1.00 0.00 C ATOM 563 CD GLN A 38 0.987 7.943 -12.383 1.00 0.00 C ATOM 564 OE1 GLN A 38 1.727 8.668 -11.750 1.00 0.00 O ATOM 565 NE2 GLN A 38 1.200 7.749 -13.652 1.00 0.00 N ATOM 0 H GLN A 38 0.053 6.558 -7.490 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.722 7.539 -8.668 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.280 8.761 -10.591 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.381 8.552 -10.074 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.035 6.218 -11.487 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -1.068 7.264 -12.359 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.580 7.140 -14.186 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.987 8.206 -14.113 1.00 0.00 H new ATOM 574 N GLN A 39 -1.184 4.639 -9.563 1.00 0.00 N ATOM 575 CA GLN A 39 -1.881 3.420 -10.059 1.00 0.00 C ATOM 576 C GLN A 39 -2.773 2.859 -8.955 1.00 0.00 C ATOM 577 O GLN A 39 -2.304 2.326 -7.971 1.00 0.00 O ATOM 578 CB GLN A 39 -0.798 2.398 -10.440 1.00 0.00 C ATOM 579 CG GLN A 39 0.147 2.128 -9.264 1.00 0.00 C ATOM 580 CD GLN A 39 0.410 0.623 -9.153 1.00 0.00 C ATOM 581 OE1 GLN A 39 -0.032 -0.143 -9.986 1.00 0.00 O ATOM 582 NE2 GLN A 39 1.118 0.161 -8.158 1.00 0.00 N ATOM 0 H GLN A 39 -0.344 4.474 -9.008 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.508 3.648 -10.921 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.268 1.466 -10.754 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.227 2.769 -11.291 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.086 2.662 -9.409 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.292 2.500 -8.338 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.491 0.801 -7.457 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.298 -0.840 -8.082 1.00 0.00 H new ATOM 591 N ILE A 40 -4.060 2.966 -9.102 1.00 0.00 N ATOM 592 CA ILE A 40 -4.950 2.421 -8.046 1.00 0.00 C ATOM 593 C ILE A 40 -4.960 0.895 -8.150 1.00 0.00 C ATOM 594 O ILE A 40 -5.516 0.325 -9.067 1.00 0.00 O ATOM 595 CB ILE A 40 -6.345 3.004 -8.326 1.00 0.00 C ATOM 596 CG1 ILE A 40 -6.500 4.348 -7.603 1.00 0.00 C ATOM 597 CG2 ILE A 40 -7.425 2.038 -7.814 1.00 0.00 C ATOM 598 CD1 ILE A 40 -6.105 5.494 -8.538 1.00 0.00 C ATOM 0 H ILE A 40 -4.530 3.401 -9.896 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.621 2.684 -7.041 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.458 3.147 -9.401 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -7.531 4.476 -7.273 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.875 4.364 -6.710 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.412 2.456 -8.015 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.326 1.079 -8.323 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.304 1.893 -6.740 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.218 6.444 -8.017 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -5.067 5.371 -8.846 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.748 5.484 -9.418 1.00 0.00 H new ATOM 610 N VAL A 41 -4.344 0.234 -7.215 1.00 0.00 N ATOM 611 CA VAL A 41 -4.314 -1.253 -7.259 1.00 0.00 C ATOM 612 C VAL A 41 -5.422 -1.826 -6.432 1.00 0.00 C ATOM 613 O VAL A 41 -5.790 -1.281 -5.410 1.00 0.00 O ATOM 614 CB VAL A 41 -3.011 -1.656 -6.619 1.00 0.00 C ATOM 615 CG1 VAL A 41 -2.913 -3.184 -6.610 1.00 0.00 C ATOM 616 CG2 VAL A 41 -1.867 -1.052 -7.422 1.00 0.00 C ATOM 0 H VAL A 41 -3.860 0.657 -6.423 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.420 -1.608 -8.284 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.957 -1.294 -5.592 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.973 -3.486 -6.148 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.746 -3.599 -6.042 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.951 -3.557 -7.633 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.916 -1.335 -6.970 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.907 -1.422 -8.447 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.958 0.034 -7.425 1.00 0.00 H new ATOM 626 N PRO A 42 -5.900 -2.933 -6.875 1.00 0.00 N ATOM 627 CA PRO A 42 -6.948 -3.596 -6.131 1.00 0.00 C ATOM 628 C PRO A 42 -6.360 -4.381 -4.977 1.00 0.00 C ATOM 629 O PRO A 42 -5.506 -5.229 -5.137 1.00 0.00 O ATOM 630 CB PRO A 42 -7.582 -4.509 -7.129 1.00 0.00 C ATOM 631 CG PRO A 42 -6.533 -4.778 -8.167 1.00 0.00 C ATOM 632 CD PRO A 42 -5.528 -3.657 -8.095 1.00 0.00 C ATOM 0 HA PRO A 42 -7.663 -2.899 -5.694 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -7.911 -5.435 -6.657 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.463 -4.048 -7.575 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.050 -5.738 -7.985 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.980 -4.829 -9.160 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.508 -4.037 -8.040 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -5.582 -3.014 -8.974 1.00 0.00 H new ATOM 640 N ARG A 43 -6.841 -4.074 -3.830 1.00 0.00 N ATOM 641 CA ARG A 43 -6.399 -4.741 -2.563 1.00 0.00 C ATOM 642 C ARG A 43 -5.727 -6.094 -2.815 1.00 0.00 C ATOM 643 O ARG A 43 -4.585 -6.311 -2.464 1.00 0.00 O ATOM 644 CB ARG A 43 -7.686 -4.946 -1.758 1.00 0.00 C ATOM 645 CG ARG A 43 -8.843 -5.369 -2.672 1.00 0.00 C ATOM 646 CD ARG A 43 -9.328 -6.755 -2.252 1.00 0.00 C ATOM 647 NE ARG A 43 -10.794 -6.740 -2.504 1.00 0.00 N ATOM 648 CZ ARG A 43 -11.603 -7.289 -1.644 1.00 0.00 C ATOM 649 NH1 ARG A 43 -11.408 -7.111 -0.368 1.00 0.00 N ATOM 650 NH2 ARG A 43 -12.599 -8.021 -2.059 1.00 0.00 N ATOM 0 H ARG A 43 -7.555 -3.359 -3.693 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.657 -4.132 -2.047 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -7.524 -5.706 -0.994 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.946 -4.023 -1.239 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -9.658 -4.649 -2.605 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -8.515 -5.384 -3.712 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.836 -7.538 -2.829 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.110 -6.949 -1.202 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.164 -6.301 -3.347 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -10.624 -6.543 -0.046 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -12.039 -7.539 0.309 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -12.745 -8.164 -3.058 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -13.232 -8.451 -1.384 1.00 0.00 H new ATOM 664 N GLU A 44 -6.439 -6.999 -3.407 1.00 0.00 N ATOM 665 CA GLU A 44 -5.889 -8.350 -3.686 1.00 0.00 C ATOM 666 C GLU A 44 -4.455 -8.274 -4.213 1.00 0.00 C ATOM 667 O GLU A 44 -3.577 -8.990 -3.771 1.00 0.00 O ATOM 668 CB GLU A 44 -6.834 -8.872 -4.759 1.00 0.00 C ATOM 669 CG GLU A 44 -6.375 -10.252 -5.247 1.00 0.00 C ATOM 670 CD GLU A 44 -6.797 -10.450 -6.706 1.00 0.00 C ATOM 671 OE1 GLU A 44 -6.451 -9.613 -7.521 1.00 0.00 O ATOM 672 OE2 GLU A 44 -7.458 -11.437 -6.983 1.00 0.00 O ATOM 0 H GLU A 44 -7.401 -6.859 -3.717 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.834 -8.983 -2.801 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.847 -8.938 -4.361 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.865 -8.175 -5.596 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -5.292 -10.339 -5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -6.811 -11.032 -4.623 1.00 0.00 H new ATOM 679 N GLN A 45 -4.214 -7.421 -5.161 1.00 0.00 N ATOM 680 CA GLN A 45 -2.844 -7.303 -5.736 1.00 0.00 C ATOM 681 C GLN A 45 -1.835 -6.919 -4.663 1.00 0.00 C ATOM 682 O GLN A 45 -0.665 -7.213 -4.774 1.00 0.00 O ATOM 683 CB GLN A 45 -2.948 -6.199 -6.789 1.00 0.00 C ATOM 684 CG GLN A 45 -3.563 -6.765 -8.071 1.00 0.00 C ATOM 685 CD GLN A 45 -2.450 -7.071 -9.073 1.00 0.00 C ATOM 686 OE1 GLN A 45 -1.593 -6.244 -9.314 1.00 0.00 O ATOM 687 NE2 GLN A 45 -2.426 -8.234 -9.669 1.00 0.00 N ATOM 0 H GLN A 45 -4.909 -6.795 -5.568 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.502 -8.247 -6.160 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.560 -5.380 -6.412 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.960 -5.789 -6.998 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.127 -7.671 -7.848 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.266 -6.049 -8.498 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.147 -8.927 -9.465 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.687 -8.449 -10.338 1.00 0.00 H new ATOM 696 N TRP A 46 -2.266 -6.266 -3.626 1.00 0.00 N ATOM 697 CA TRP A 46 -1.321 -5.883 -2.566 1.00 0.00 C ATOM 698 C TRP A 46 -0.402 -7.053 -2.236 1.00 0.00 C ATOM 699 O TRP A 46 0.728 -6.876 -1.822 1.00 0.00 O ATOM 700 CB TRP A 46 -2.217 -5.550 -1.371 1.00 0.00 C ATOM 701 CG TRP A 46 -2.976 -4.286 -1.652 1.00 0.00 C ATOM 702 CD1 TRP A 46 -2.983 -3.632 -2.839 1.00 0.00 C ATOM 703 CD2 TRP A 46 -3.843 -3.518 -0.763 1.00 0.00 C ATOM 704 NE1 TRP A 46 -3.790 -2.513 -2.735 1.00 0.00 N ATOM 705 CE2 TRP A 46 -4.342 -2.396 -1.477 1.00 0.00 C ATOM 706 CE3 TRP A 46 -4.240 -3.679 0.581 1.00 0.00 C ATOM 707 CZ2 TRP A 46 -5.205 -1.473 -0.879 1.00 0.00 C ATOM 708 CZ3 TRP A 46 -5.110 -2.750 1.181 1.00 0.00 C ATOM 709 CH2 TRP A 46 -5.588 -1.649 0.450 1.00 0.00 C ATOM 0 H TRP A 46 -3.234 -5.984 -3.472 1.00 0.00 H new ATOM 0 HA TRP A 46 -0.679 -5.050 -2.851 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.911 -6.369 -1.184 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.613 -5.432 -0.472 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.445 -3.936 -3.725 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -3.956 -1.855 -3.496 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -3.874 -4.519 1.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -5.573 -0.629 -1.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -5.412 -2.884 2.209 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -6.253 -0.938 0.918 1.00 0.00 H new ATOM 720 N ALA A 47 -0.880 -8.242 -2.404 1.00 0.00 N ATOM 721 CA ALA A 47 -0.048 -9.431 -2.096 1.00 0.00 C ATOM 722 C ALA A 47 0.902 -9.742 -3.252 1.00 0.00 C ATOM 723 O ALA A 47 1.906 -10.409 -3.087 1.00 0.00 O ATOM 724 CB ALA A 47 -1.064 -10.537 -1.909 1.00 0.00 C ATOM 0 H ALA A 47 -1.819 -8.447 -2.744 1.00 0.00 H new ATOM 0 HA ALA A 47 0.587 -9.293 -1.221 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.549 -11.469 -1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.736 -10.279 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.640 -10.661 -2.826 1.00 0.00 H new ATOM 730 N GLN A 48 0.609 -9.237 -4.413 1.00 0.00 N ATOM 731 CA GLN A 48 1.512 -9.468 -5.572 1.00 0.00 C ATOM 732 C GLN A 48 1.983 -8.103 -6.079 1.00 0.00 C ATOM 733 O GLN A 48 2.607 -7.984 -7.117 1.00 0.00 O ATOM 734 CB GLN A 48 0.664 -10.197 -6.622 1.00 0.00 C ATOM 735 CG GLN A 48 -0.025 -11.413 -5.985 1.00 0.00 C ATOM 736 CD GLN A 48 -0.944 -12.078 -7.012 1.00 0.00 C ATOM 737 OE1 GLN A 48 -1.998 -11.561 -7.323 1.00 0.00 O ATOM 738 NE2 GLN A 48 -0.590 -13.210 -7.558 1.00 0.00 N ATOM 0 H GLN A 48 -0.218 -8.673 -4.611 1.00 0.00 H new ATOM 0 HA GLN A 48 2.394 -10.060 -5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.083 -9.519 -7.033 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.294 -10.518 -7.452 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.722 -12.125 -5.635 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.601 -11.102 -5.114 1.00 0.00 H new ATOM 0 HE21 GLN A 48 0.295 -13.647 -7.299 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -1.198 -13.658 -8.244 1.00 0.00 H new ATOM 747 N HIS A 49 1.662 -7.070 -5.339 1.00 0.00 N ATOM 748 CA HIS A 49 2.043 -5.688 -5.724 1.00 0.00 C ATOM 749 C HIS A 49 3.361 -5.290 -5.065 1.00 0.00 C ATOM 750 O HIS A 49 3.377 -4.474 -4.170 1.00 0.00 O ATOM 751 CB HIS A 49 0.912 -4.833 -5.166 1.00 0.00 C ATOM 752 CG HIS A 49 1.210 -3.375 -5.423 1.00 0.00 C ATOM 753 ND1 HIS A 49 0.260 -2.380 -5.240 1.00 0.00 N ATOM 754 CD2 HIS A 49 2.350 -2.729 -5.841 1.00 0.00 C ATOM 755 CE1 HIS A 49 0.840 -1.204 -5.543 1.00 0.00 C ATOM 756 NE2 HIS A 49 2.113 -1.359 -5.914 1.00 0.00 N ATOM 0 H HIS A 49 1.140 -7.135 -4.465 1.00 0.00 H new ATOM 0 HA HIS A 49 2.181 -5.577 -6.800 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.033 -5.110 -5.634 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.802 -5.010 -4.096 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.287 -3.211 -6.077 1.00 0.00 H new ATOM 0 HE1 HIS A 49 0.336 -0.250 -5.492 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.771 -0.630 -6.191 1.00 0.00 H new ATOM 764 N ILE A 50 4.461 -5.843 -5.506 1.00 0.00 N ATOM 765 CA ILE A 50 5.769 -5.490 -4.894 1.00 0.00 C ATOM 766 C ILE A 50 5.944 -3.969 -4.857 1.00 0.00 C ATOM 767 O ILE A 50 5.742 -3.274 -5.834 1.00 0.00 O ATOM 768 CB ILE A 50 6.811 -6.126 -5.803 1.00 0.00 C ATOM 769 CG1 ILE A 50 6.749 -7.652 -5.646 1.00 0.00 C ATOM 770 CG2 ILE A 50 8.197 -5.615 -5.414 1.00 0.00 C ATOM 771 CD1 ILE A 50 7.278 -8.068 -4.271 1.00 0.00 C ATOM 0 H ILE A 50 4.506 -6.524 -6.264 1.00 0.00 H new ATOM 0 HA ILE A 50 5.854 -5.843 -3.866 1.00 0.00 H new ATOM 0 HB ILE A 50 6.612 -5.863 -6.842 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.721 -7.995 -5.767 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.338 -8.129 -6.429 1.00 0.00 H new ATOM 0 HG21 ILE A 50 8.947 -6.068 -6.062 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.229 -4.531 -5.524 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.405 -5.881 -4.378 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.228 -9.153 -4.175 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.313 -7.742 -4.165 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.671 -7.606 -3.493 1.00 0.00 H new ATOM 783 N VAL A 51 6.287 -3.462 -3.710 1.00 0.00 N ATOM 784 CA VAL A 51 6.454 -1.984 -3.528 1.00 0.00 C ATOM 785 C VAL A 51 7.911 -1.559 -3.797 1.00 0.00 C ATOM 786 O VAL A 51 8.841 -2.276 -3.495 1.00 0.00 O ATOM 787 CB VAL A 51 6.071 -1.755 -2.059 1.00 0.00 C ATOM 788 CG1 VAL A 51 5.835 -0.276 -1.809 1.00 0.00 C ATOM 789 CG2 VAL A 51 4.778 -2.515 -1.721 1.00 0.00 C ATOM 0 H VAL A 51 6.464 -4.014 -2.871 1.00 0.00 H new ATOM 0 HA VAL A 51 5.845 -1.399 -4.217 1.00 0.00 H new ATOM 0 HB VAL A 51 6.887 -2.116 -1.434 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.564 -0.122 -0.765 1.00 0.00 H new ATOM 0 HG12 VAL A 51 6.745 0.281 -2.033 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.027 0.077 -2.449 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.518 -2.344 -0.676 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.969 -2.159 -2.359 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.929 -3.582 -1.887 1.00 0.00 H new ATOM 799 N GLN A 52 8.108 -0.398 -4.385 1.00 0.00 N ATOM 800 CA GLN A 52 9.501 0.068 -4.710 1.00 0.00 C ATOM 801 C GLN A 52 10.089 0.969 -3.635 1.00 0.00 C ATOM 802 O GLN A 52 9.391 1.727 -2.992 1.00 0.00 O ATOM 803 CB GLN A 52 9.367 0.924 -5.964 1.00 0.00 C ATOM 804 CG GLN A 52 8.996 0.068 -7.171 1.00 0.00 C ATOM 805 CD GLN A 52 10.136 -0.908 -7.475 1.00 0.00 C ATOM 806 OE1 GLN A 52 11.292 -0.529 -7.495 1.00 0.00 O ATOM 807 NE2 GLN A 52 9.856 -2.156 -7.714 1.00 0.00 N ATOM 0 H GLN A 52 7.365 0.247 -4.654 1.00 0.00 H new ATOM 0 HA GLN A 52 10.148 -0.803 -4.813 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.606 1.688 -5.808 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.306 1.444 -6.156 1.00 0.00 H new ATOM 0 HG2 GLN A 52 8.076 -0.482 -6.971 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.806 0.703 -8.036 1.00 0.00 H new ATOM 0 HE21 GLN A 52 8.887 -2.473 -7.697 1.00 0.00 H new ATOM 0 HE22 GLN A 52 10.606 -2.817 -7.918 1.00 0.00 H new ATOM 816 N ASP A 53 11.383 0.940 -3.491 1.00 0.00 N ATOM 817 CA ASP A 53 12.028 1.848 -2.518 1.00 0.00 C ATOM 818 C ASP A 53 11.685 3.274 -2.920 1.00 0.00 C ATOM 819 O ASP A 53 12.047 3.759 -3.975 1.00 0.00 O ATOM 820 CB ASP A 53 13.516 1.535 -2.613 1.00 0.00 C ATOM 821 CG ASP A 53 14.367 2.817 -2.620 1.00 0.00 C ATOM 822 OD1 ASP A 53 14.724 3.278 -1.552 1.00 0.00 O ATOM 823 OD2 ASP A 53 14.648 3.307 -3.699 1.00 0.00 O ATOM 0 H ASP A 53 12.016 0.327 -4.005 1.00 0.00 H new ATOM 0 HA ASP A 53 11.698 1.724 -1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 53 13.810 0.907 -1.772 1.00 0.00 H new ATOM 0 HB3 ASP A 53 13.711 0.964 -3.521 1.00 0.00 H new ATOM 828 N GLY A 54 10.928 3.907 -2.100 1.00 0.00 N ATOM 829 CA GLY A 54 10.450 5.278 -2.403 1.00 0.00 C ATOM 830 C GLY A 54 8.976 5.144 -2.778 1.00 0.00 C ATOM 831 O GLY A 54 8.366 6.047 -3.311 1.00 0.00 O ATOM 0 H GLY A 54 10.607 3.531 -1.208 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.574 5.933 -1.540 1.00 0.00 H new ATOM 0 HA3 GLY A 54 11.021 5.717 -3.221 1.00 0.00 H new ATOM 835 N ASP A 55 8.418 3.988 -2.508 1.00 0.00 N ATOM 836 CA ASP A 55 6.986 3.723 -2.843 1.00 0.00 C ATOM 837 C ASP A 55 6.071 4.905 -2.491 1.00 0.00 C ATOM 838 O ASP A 55 6.200 5.522 -1.459 1.00 0.00 O ATOM 839 CB ASP A 55 6.620 2.508 -1.981 1.00 0.00 C ATOM 840 CG ASP A 55 5.097 2.424 -1.797 1.00 0.00 C ATOM 841 OD1 ASP A 55 4.387 2.867 -2.682 1.00 0.00 O ATOM 842 OD2 ASP A 55 4.671 1.927 -0.762 1.00 0.00 O ATOM 0 H ASP A 55 8.902 3.208 -2.064 1.00 0.00 H new ATOM 0 HA ASP A 55 6.856 3.560 -3.913 1.00 0.00 H new ATOM 0 HB2 ASP A 55 6.987 1.596 -2.452 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.107 2.583 -1.009 1.00 0.00 H new ATOM 847 N GLN A 56 5.103 5.172 -3.321 1.00 0.00 N ATOM 848 CA GLN A 56 4.119 6.253 -3.014 1.00 0.00 C ATOM 849 C GLN A 56 2.750 5.590 -2.893 1.00 0.00 C ATOM 850 O GLN A 56 2.451 4.669 -3.612 1.00 0.00 O ATOM 851 CB GLN A 56 4.178 7.232 -4.191 1.00 0.00 C ATOM 852 CG GLN A 56 2.911 8.091 -4.210 1.00 0.00 C ATOM 853 CD GLN A 56 3.092 9.330 -3.328 1.00 0.00 C ATOM 854 OE1 GLN A 56 4.091 9.470 -2.652 1.00 0.00 O ATOM 855 NE2 GLN A 56 2.158 10.242 -3.308 1.00 0.00 N ATOM 0 H GLN A 56 4.948 4.687 -4.205 1.00 0.00 H new ATOM 0 HA GLN A 56 4.326 6.790 -2.088 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.059 7.868 -4.104 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.272 6.684 -5.128 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.685 8.394 -5.232 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.062 7.506 -3.856 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.319 10.125 -3.876 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.268 11.072 -2.725 1.00 0.00 H new ATOM 864 N ILE A 57 1.935 6.002 -1.966 1.00 0.00 N ATOM 865 CA ILE A 57 0.622 5.315 -1.812 1.00 0.00 C ATOM 866 C ILE A 57 -0.542 6.272 -1.540 1.00 0.00 C ATOM 867 O ILE A 57 -0.419 7.262 -0.844 1.00 0.00 O ATOM 868 CB ILE A 57 0.801 4.428 -0.588 1.00 0.00 C ATOM 869 CG1 ILE A 57 1.740 3.260 -0.866 1.00 0.00 C ATOM 870 CG2 ILE A 57 -0.550 3.872 -0.155 1.00 0.00 C ATOM 871 CD1 ILE A 57 1.989 2.539 0.455 1.00 0.00 C ATOM 0 H ILE A 57 2.114 6.770 -1.319 1.00 0.00 H new ATOM 0 HA ILE A 57 0.372 4.788 -2.732 1.00 0.00 H new ATOM 0 HB ILE A 57 1.236 5.043 0.200 1.00 0.00 H new ATOM 0 HG12 ILE A 57 1.299 2.580 -1.595 1.00 0.00 H new ATOM 0 HG13 ILE A 57 2.679 3.617 -1.290 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.418 3.237 0.721 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.221 4.695 0.091 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.979 3.285 -0.967 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.659 1.696 0.289 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.443 3.229 1.166 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.042 2.176 0.856 1.00 0.00 H new ATOM 883 N LEU A 58 -1.692 5.904 -2.029 1.00 0.00 N ATOM 884 CA LEU A 58 -2.934 6.676 -1.770 1.00 0.00 C ATOM 885 C LEU A 58 -3.886 5.763 -0.994 1.00 0.00 C ATOM 886 O LEU A 58 -3.870 4.567 -1.181 1.00 0.00 O ATOM 887 CB LEU A 58 -3.490 7.022 -3.143 1.00 0.00 C ATOM 888 CG LEU A 58 -2.855 8.316 -3.643 1.00 0.00 C ATOM 889 CD1 LEU A 58 -1.544 7.997 -4.363 1.00 0.00 C ATOM 890 CD2 LEU A 58 -3.820 9.009 -4.605 1.00 0.00 C ATOM 0 H LEU A 58 -1.824 5.078 -2.613 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.779 7.584 -1.188 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.287 6.212 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.573 7.134 -3.090 1.00 0.00 H new ATOM 0 HG LEU A 58 -2.647 8.975 -2.800 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -1.091 8.922 -4.720 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -0.861 7.501 -3.673 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -1.744 7.341 -5.210 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.372 9.935 -4.966 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -4.026 8.352 -5.450 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.751 9.235 -4.086 1.00 0.00 H new ATOM 902 N LEU A 59 -4.692 6.277 -0.109 1.00 0.00 N ATOM 903 CA LEU A 59 -5.592 5.363 0.655 1.00 0.00 C ATOM 904 C LEU A 59 -7.058 5.600 0.264 1.00 0.00 C ATOM 905 O LEU A 59 -7.497 6.721 0.097 1.00 0.00 O ATOM 906 CB LEU A 59 -5.339 5.685 2.127 1.00 0.00 C ATOM 907 CG LEU A 59 -5.560 4.420 2.969 1.00 0.00 C ATOM 908 CD1 LEU A 59 -5.474 4.766 4.456 1.00 0.00 C ATOM 909 CD2 LEU A 59 -6.938 3.827 2.666 1.00 0.00 C ATOM 0 H LEU A 59 -4.769 7.269 0.117 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.392 4.313 0.443 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.321 6.052 2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -6.010 6.478 2.458 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.789 3.691 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.632 3.865 5.049 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -4.490 5.178 4.677 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -6.240 5.501 4.703 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -7.088 2.930 3.267 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -7.710 4.558 2.907 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -6.999 3.570 1.609 1.00 0.00 H new ATOM 921 N PHE A 60 -7.810 4.540 0.104 1.00 0.00 N ATOM 922 CA PHE A 60 -9.242 4.677 -0.295 1.00 0.00 C ATOM 923 C PHE A 60 -10.147 3.994 0.734 1.00 0.00 C ATOM 924 O PHE A 60 -9.789 2.994 1.325 1.00 0.00 O ATOM 925 CB PHE A 60 -9.348 3.941 -1.638 1.00 0.00 C ATOM 926 CG PHE A 60 -8.543 4.647 -2.706 1.00 0.00 C ATOM 927 CD1 PHE A 60 -7.158 4.778 -2.574 1.00 0.00 C ATOM 928 CD2 PHE A 60 -9.185 5.158 -3.841 1.00 0.00 C ATOM 929 CE1 PHE A 60 -6.415 5.416 -3.573 1.00 0.00 C ATOM 930 CE2 PHE A 60 -8.442 5.796 -4.841 1.00 0.00 C ATOM 931 CZ PHE A 60 -7.057 5.928 -4.706 1.00 0.00 C ATOM 0 H PHE A 60 -7.490 3.580 0.234 1.00 0.00 H new ATOM 0 HA PHE A 60 -9.549 5.721 -0.361 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -8.991 2.917 -1.525 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -10.393 3.882 -1.944 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.660 4.386 -1.699 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.255 5.060 -3.945 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.344 5.514 -3.470 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -8.939 6.186 -5.717 1.00 0.00 H new ATOM 0 HZ PHE A 60 -6.483 6.424 -5.475 1.00 0.00 H new