USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=5 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 45 GLN : amide:sc= -0.321 X(o=-0.32,f=-0.43) USER MOD Set 1.2: A 48 GLN : amide:sc= 0 X(o=-0.32,f=-0.32) USER MOD Set 2.1: A 12 CYS SG : rot 104:sc= -7.54! USER MOD Set 2.2: A 16 GLN : amide:sc= -9.09! C(o=-17!,f=-26!) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.134 K(o=-0.13,f=-2.2!) USER MOD Single : A 8 GLN : amide:sc= -0.392 K(o=-0.39,f=-3.8!) USER MOD Single : A 10 MET CE :methyl -147:sc= -7.41! (180deg=-8.92!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 17 THR OG1 : rot 120:sc= 1.27 USER MOD Single : A 19 HIS : no HD1:sc= -0.111 K(o=-0.11,f=-0.62) USER MOD Single : A 24 GLN : amide:sc= -0.39 X(o=-0.39,f=-0.11) USER MOD Single : A 37 ASN : amide:sc= -0.0102 K(o=-0.01,f=-0.93) USER MOD Single : A 38 GLN : amide:sc= -0.452 K(o=-0.45,f=-1.5!) USER MOD Single : A 39 GLN : amide:sc= -3.41! C(o=-3.4!,f=-6.7!) USER MOD Single : A 49 HIS : no HE2:sc= -7.19! C(o=-7.2!,f=-7.1!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN :FLIP amide:sc= 0 F(o=-2,f=0) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 -11.735 4.515 -0.896 1.00 0.00 N ATOM 21 CA GLN A 2 -10.684 5.350 -1.526 1.00 0.00 C ATOM 22 C GLN A 2 -9.482 5.417 -0.631 1.00 0.00 C ATOM 23 O GLN A 2 -9.530 5.081 0.539 1.00 0.00 O ATOM 24 CB GLN A 2 -11.313 6.723 -1.708 1.00 0.00 C ATOM 25 CG GLN A 2 -10.239 7.807 -1.920 1.00 0.00 C ATOM 26 CD GLN A 2 -10.847 9.197 -1.688 1.00 0.00 C ATOM 27 OE1 GLN A 2 -11.075 9.596 -0.562 1.00 0.00 O ATOM 28 NE2 GLN A 2 -11.119 9.955 -2.716 1.00 0.00 N ATOM 0 HA GLN A 2 -10.345 4.944 -2.479 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -11.989 6.705 -2.563 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -11.913 6.969 -0.832 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.407 7.646 -1.235 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -9.837 7.740 -2.931 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -10.928 9.621 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -11.522 10.881 -2.574 1.00 0.00 H new ATOM 37 N ILE A 3 -8.378 5.774 -1.191 1.00 0.00 N ATOM 38 CA ILE A 3 -7.157 5.779 -0.399 1.00 0.00 C ATOM 39 C ILE A 3 -6.217 6.888 -0.819 1.00 0.00 C ATOM 40 O ILE A 3 -6.417 7.559 -1.810 1.00 0.00 O ATOM 41 CB ILE A 3 -6.524 4.423 -0.721 1.00 0.00 C ATOM 42 CG1 ILE A 3 -5.568 4.550 -1.921 1.00 0.00 C ATOM 43 CG2 ILE A 3 -7.624 3.416 -1.065 1.00 0.00 C ATOM 44 CD1 ILE A 3 -5.606 3.277 -2.785 1.00 0.00 C ATOM 0 H ILE A 3 -8.276 6.062 -2.164 1.00 0.00 H new ATOM 0 HA ILE A 3 -7.358 5.940 0.660 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.963 4.083 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -5.847 5.414 -2.525 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -4.552 4.724 -1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.174 2.450 -1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -8.298 3.310 -0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -8.184 3.770 -1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -4.923 3.388 -3.627 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.303 2.420 -2.183 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -6.618 3.120 -3.157 1.00 0.00 H new ATOM 56 N LEU A 4 -5.143 7.012 -0.118 1.00 0.00 N ATOM 57 CA LEU A 4 -4.133 7.991 -0.527 1.00 0.00 C ATOM 58 C LEU A 4 -2.833 7.245 -0.774 1.00 0.00 C ATOM 59 O LEU A 4 -2.166 6.813 0.144 1.00 0.00 O ATOM 60 CB LEU A 4 -3.970 8.964 0.635 1.00 0.00 C ATOM 61 CG LEU A 4 -2.972 10.051 0.223 1.00 0.00 C ATOM 62 CD1 LEU A 4 -1.570 9.468 0.315 1.00 0.00 C ATOM 63 CD2 LEU A 4 -3.265 10.490 -1.213 1.00 0.00 C ATOM 0 H LEU A 4 -4.923 6.476 0.721 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.415 8.528 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -4.931 9.410 0.893 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.614 8.439 1.521 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.057 10.918 0.878 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.841 10.225 0.026 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.375 9.149 1.339 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.488 8.611 -0.354 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.556 11.264 -1.509 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.169 9.635 -1.882 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.279 10.885 -1.273 1.00 0.00 H new ATOM 75 N PHE A 5 -2.458 7.098 -2.002 1.00 0.00 N ATOM 76 CA PHE A 5 -1.197 6.390 -2.295 1.00 0.00 C ATOM 77 C PHE A 5 -0.127 7.418 -2.673 1.00 0.00 C ATOM 78 O PHE A 5 -0.122 7.944 -3.765 1.00 0.00 O ATOM 79 CB PHE A 5 -1.526 5.471 -3.474 1.00 0.00 C ATOM 80 CG PHE A 5 -0.290 4.707 -3.866 1.00 0.00 C ATOM 81 CD1 PHE A 5 0.645 5.285 -4.732 1.00 0.00 C ATOM 82 CD2 PHE A 5 -0.073 3.424 -3.354 1.00 0.00 C ATOM 83 CE1 PHE A 5 1.800 4.578 -5.085 1.00 0.00 C ATOM 84 CE2 PHE A 5 1.080 2.716 -3.707 1.00 0.00 C ATOM 85 CZ PHE A 5 2.018 3.294 -4.571 1.00 0.00 C ATOM 0 H PHE A 5 -2.970 7.437 -2.816 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.814 5.820 -1.448 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.324 4.780 -3.201 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.888 6.058 -4.318 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.475 6.276 -5.127 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.796 2.980 -2.686 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.523 5.022 -5.753 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.247 1.724 -3.314 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.910 2.749 -4.841 1.00 0.00 H new ATOM 95 N ASN A 6 0.771 7.721 -1.778 1.00 0.00 N ATOM 96 CA ASN A 6 1.822 8.728 -2.096 1.00 0.00 C ATOM 97 C ASN A 6 1.168 10.071 -2.380 1.00 0.00 C ATOM 98 O ASN A 6 1.328 10.666 -3.426 1.00 0.00 O ATOM 99 CB ASN A 6 2.550 8.180 -3.327 1.00 0.00 C ATOM 100 CG ASN A 6 3.943 8.805 -3.447 1.00 0.00 C ATOM 101 OD1 ASN A 6 4.507 9.259 -2.470 1.00 0.00 O ATOM 102 ND2 ASN A 6 4.527 8.839 -4.616 1.00 0.00 N ATOM 0 H ASN A 6 0.823 7.317 -0.843 1.00 0.00 H new ATOM 0 HA ASN A 6 2.520 8.887 -1.274 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.636 7.096 -3.253 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.970 8.394 -4.225 1.00 0.00 H new ATOM 0 HD21 ASN A 6 5.457 9.247 -4.710 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.052 8.458 -5.434 1.00 0.00 H new ATOM 109 N ASP A 7 0.417 10.528 -1.431 1.00 0.00 N ATOM 110 CA ASP A 7 -0.305 11.821 -1.564 1.00 0.00 C ATOM 111 C ASP A 7 -1.185 11.785 -2.813 1.00 0.00 C ATOM 112 O ASP A 7 -1.599 12.805 -3.328 1.00 0.00 O ATOM 113 CB ASP A 7 0.746 12.916 -1.674 1.00 0.00 C ATOM 114 CG ASP A 7 1.924 12.636 -0.734 1.00 0.00 C ATOM 115 OD1 ASP A 7 2.525 11.583 -0.858 1.00 0.00 O ATOM 116 OD2 ASP A 7 2.210 13.488 0.092 1.00 0.00 O ATOM 0 H ASP A 7 0.266 10.050 -0.543 1.00 0.00 H new ATOM 0 HA ASP A 7 -0.950 12.007 -0.705 1.00 0.00 H new ATOM 0 HB2 ASP A 7 1.103 12.982 -2.702 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.300 13.880 -1.429 1.00 0.00 H new ATOM 121 N GLN A 8 -1.489 10.608 -3.284 1.00 0.00 N ATOM 122 CA GLN A 8 -2.364 10.481 -4.484 1.00 0.00 C ATOM 123 C GLN A 8 -3.650 9.771 -4.090 1.00 0.00 C ATOM 124 O GLN A 8 -3.635 8.641 -3.664 1.00 0.00 O ATOM 125 CB GLN A 8 -1.578 9.619 -5.461 1.00 0.00 C ATOM 126 CG GLN A 8 -0.164 10.174 -5.593 1.00 0.00 C ATOM 127 CD GLN A 8 0.167 10.394 -7.067 1.00 0.00 C ATOM 128 OE1 GLN A 8 -0.626 10.088 -7.935 1.00 0.00 O ATOM 129 NE2 GLN A 8 1.317 10.916 -7.385 1.00 0.00 N ATOM 0 H GLN A 8 -1.168 9.724 -2.888 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.627 11.447 -4.914 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -1.545 8.588 -5.110 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.070 9.609 -6.434 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -0.079 11.114 -5.047 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.552 9.482 -5.149 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.981 11.172 -6.654 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.554 11.069 -8.365 1.00 0.00 H new ATOM 138 N ALA A 9 -4.760 10.413 -4.224 1.00 0.00 N ATOM 139 CA ALA A 9 -6.027 9.741 -3.838 1.00 0.00 C ATOM 140 C ALA A 9 -6.331 8.585 -4.795 1.00 0.00 C ATOM 141 O ALA A 9 -5.968 8.609 -5.954 1.00 0.00 O ATOM 142 CB ALA A 9 -7.095 10.818 -3.921 1.00 0.00 C ATOM 0 H ALA A 9 -4.853 11.364 -4.580 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.975 9.309 -2.839 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -8.061 10.394 -3.649 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.848 11.629 -3.235 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.143 11.205 -4.939 1.00 0.00 H new ATOM 148 N MET A 10 -6.975 7.563 -4.300 1.00 0.00 N ATOM 149 CA MET A 10 -7.295 6.371 -5.156 1.00 0.00 C ATOM 150 C MET A 10 -8.633 5.750 -4.791 1.00 0.00 C ATOM 151 O MET A 10 -9.205 6.027 -3.761 1.00 0.00 O ATOM 152 CB MET A 10 -6.268 5.330 -4.765 1.00 0.00 C ATOM 153 CG MET A 10 -5.935 4.429 -5.945 1.00 0.00 C ATOM 154 SD MET A 10 -4.552 5.136 -6.872 1.00 0.00 S ATOM 155 CE MET A 10 -3.226 4.497 -5.821 1.00 0.00 C ATOM 0 H MET A 10 -7.297 7.497 -3.335 1.00 0.00 H new ATOM 0 HA MET A 10 -7.306 6.668 -6.205 1.00 0.00 H new ATOM 0 HB2 MET A 10 -5.362 5.822 -4.410 1.00 0.00 H new ATOM 0 HB3 MET A 10 -6.649 4.729 -3.939 1.00 0.00 H new ATOM 0 HG2 MET A 10 -5.678 3.430 -5.592 1.00 0.00 H new ATOM 0 HG3 MET A 10 -6.805 4.324 -6.593 1.00 0.00 H new ATOM 0 HE1 MET A 10 -2.401 5.209 -5.804 1.00 0.00 H new ATOM 0 HE2 MET A 10 -3.602 4.353 -4.808 1.00 0.00 H new ATOM 0 HE3 MET A 10 -2.875 3.544 -6.217 1.00 0.00 H new ATOM 165 N GLN A 11 -9.079 4.824 -5.586 1.00 0.00 N ATOM 166 CA GLN A 11 -10.314 4.097 -5.231 1.00 0.00 C ATOM 167 C GLN A 11 -10.085 2.617 -5.471 1.00 0.00 C ATOM 168 O GLN A 11 -9.783 2.180 -6.563 1.00 0.00 O ATOM 169 CB GLN A 11 -11.459 4.586 -6.109 1.00 0.00 C ATOM 170 CG GLN A 11 -11.094 5.883 -6.842 1.00 0.00 C ATOM 171 CD GLN A 11 -12.047 6.099 -8.022 1.00 0.00 C ATOM 172 OE1 GLN A 11 -12.048 5.333 -8.966 1.00 0.00 O ATOM 173 NE2 GLN A 11 -12.862 7.118 -8.009 1.00 0.00 N ATOM 0 H GLN A 11 -8.641 4.542 -6.463 1.00 0.00 H new ATOM 0 HA GLN A 11 -10.567 4.271 -4.185 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -11.715 3.816 -6.837 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -12.344 4.751 -5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.153 6.728 -6.156 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.065 5.833 -7.198 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.862 7.761 -7.217 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.499 7.271 -8.791 1.00 0.00 H new ATOM 182 N CYS A 12 -10.217 1.857 -4.448 1.00 0.00 N ATOM 183 CA CYS A 12 -10.000 0.385 -4.573 1.00 0.00 C ATOM 184 C CYS A 12 -11.016 -0.398 -3.752 1.00 0.00 C ATOM 185 O CYS A 12 -12.028 0.118 -3.324 1.00 0.00 O ATOM 186 CB CYS A 12 -8.594 0.138 -4.039 1.00 0.00 C ATOM 187 SG CYS A 12 -8.565 0.457 -2.257 1.00 0.00 S ATOM 0 H CYS A 12 -10.468 2.180 -3.514 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.117 0.056 -5.606 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -8.291 -0.889 -4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.880 0.786 -4.548 1.00 0.00 H new ATOM 0 HG CYS A 12 -8.553 -0.673 -1.614 1.00 0.00 H new ATOM 193 N ALA A 13 -10.752 -1.658 -3.560 1.00 0.00 N ATOM 194 CA ALA A 13 -11.685 -2.521 -2.801 1.00 0.00 C ATOM 195 C ALA A 13 -11.537 -2.334 -1.295 1.00 0.00 C ATOM 196 O ALA A 13 -10.589 -2.791 -0.695 1.00 0.00 O ATOM 197 CB ALA A 13 -11.288 -3.947 -3.181 1.00 0.00 C ATOM 0 H ALA A 13 -9.916 -2.130 -3.904 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.722 -2.282 -3.039 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -11.933 -4.655 -2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.397 -4.081 -4.257 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -10.251 -4.124 -2.897 1.00 0.00 H new ATOM 203 N ALA A 14 -12.476 -1.695 -0.664 1.00 0.00 N ATOM 204 CA ALA A 14 -12.367 -1.545 0.811 1.00 0.00 C ATOM 205 C ALA A 14 -12.326 -2.931 1.451 1.00 0.00 C ATOM 206 O ALA A 14 -13.009 -3.844 1.032 1.00 0.00 O ATOM 207 CB ALA A 14 -13.626 -0.818 1.263 1.00 0.00 C ATOM 0 H ALA A 14 -13.301 -1.276 -1.094 1.00 0.00 H new ATOM 0 HA ALA A 14 -11.468 -0.998 1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -13.599 -0.680 2.344 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.679 0.155 0.775 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -14.503 -1.407 0.994 1.00 0.00 H new ATOM 213 N GLY A 15 -11.529 -3.088 2.458 1.00 0.00 N ATOM 214 CA GLY A 15 -11.425 -4.399 3.137 1.00 0.00 C ATOM 215 C GLY A 15 -10.335 -5.225 2.463 1.00 0.00 C ATOM 216 O GLY A 15 -9.945 -6.273 2.942 1.00 0.00 O ATOM 0 H GLY A 15 -10.936 -2.354 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.192 -4.258 4.192 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -12.379 -4.924 3.089 1.00 0.00 H new ATOM 220 N GLN A 16 -9.834 -4.756 1.353 1.00 0.00 N ATOM 221 CA GLN A 16 -8.762 -5.502 0.645 1.00 0.00 C ATOM 222 C GLN A 16 -7.402 -5.102 1.224 1.00 0.00 C ATOM 223 O GLN A 16 -7.122 -3.931 1.389 1.00 0.00 O ATOM 224 CB GLN A 16 -8.897 -5.066 -0.819 1.00 0.00 C ATOM 225 CG GLN A 16 -7.857 -3.990 -1.162 1.00 0.00 C ATOM 226 CD GLN A 16 -8.128 -3.437 -2.559 1.00 0.00 C ATOM 227 OE1 GLN A 16 -8.564 -2.314 -2.704 1.00 0.00 O ATOM 228 NE2 GLN A 16 -7.884 -4.180 -3.602 1.00 0.00 N ATOM 0 H GLN A 16 -10.123 -3.886 0.907 1.00 0.00 H new ATOM 0 HA GLN A 16 -8.843 -6.584 0.748 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.766 -5.927 -1.474 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.900 -4.679 -0.998 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.897 -3.185 -0.428 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.854 -4.413 -1.117 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.517 -5.124 -3.481 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -8.060 -3.817 -4.539 1.00 0.00 H new ATOM 237 N THR A 17 -6.551 -6.036 1.540 1.00 0.00 N ATOM 238 CA THR A 17 -5.241 -5.630 2.105 1.00 0.00 C ATOM 239 C THR A 17 -4.448 -4.800 1.114 1.00 0.00 C ATOM 240 O THR A 17 -4.935 -4.327 0.106 1.00 0.00 O ATOM 241 CB THR A 17 -4.415 -6.889 2.360 1.00 0.00 C ATOM 242 OG1 THR A 17 -3.793 -7.287 1.146 1.00 0.00 O ATOM 243 CG2 THR A 17 -5.273 -8.039 2.862 1.00 0.00 C ATOM 0 H THR A 17 -6.702 -7.039 1.434 1.00 0.00 H new ATOM 0 HA THR A 17 -5.430 -5.055 3.011 1.00 0.00 H new ATOM 0 HB THR A 17 -3.676 -6.654 3.126 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.820 -7.285 1.261 1.00 0.00 H new ATOM 0 HG21 THR A 17 -4.646 -8.914 3.030 1.00 0.00 H new ATOM 0 HG22 THR A 17 -5.755 -7.752 3.797 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.035 -8.276 2.119 1.00 0.00 H new ATOM 251 N VAL A 18 -3.195 -4.689 1.410 1.00 0.00 N ATOM 252 CA VAL A 18 -2.236 -3.973 0.545 1.00 0.00 C ATOM 253 C VAL A 18 -1.884 -4.864 -0.602 1.00 0.00 C ATOM 254 O VAL A 18 -2.078 -4.545 -1.747 1.00 0.00 O ATOM 255 CB VAL A 18 -1.037 -3.881 1.409 1.00 0.00 C ATOM 256 CG1 VAL A 18 0.098 -3.217 0.656 1.00 0.00 C ATOM 257 CG2 VAL A 18 -1.404 -3.136 2.666 1.00 0.00 C ATOM 0 H VAL A 18 -2.779 -5.083 2.254 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.606 -3.019 0.169 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.689 -4.875 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 18 0.975 -3.154 1.301 1.00 0.00 H new ATOM 0 HG12 VAL A 18 0.340 -3.805 -0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.203 -2.214 0.355 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.530 -3.061 3.313 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -1.752 -2.136 2.408 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.196 -3.672 3.188 1.00 0.00 H new ATOM 267 N HIS A 19 -1.419 -6.041 -0.283 1.00 0.00 N ATOM 268 CA HIS A 19 -1.116 -7.003 -1.346 1.00 0.00 C ATOM 269 C HIS A 19 -2.363 -7.035 -2.207 1.00 0.00 C ATOM 270 O HIS A 19 -2.332 -7.255 -3.406 1.00 0.00 O ATOM 271 CB HIS A 19 -0.929 -8.317 -0.597 1.00 0.00 C ATOM 272 CG HIS A 19 -0.125 -9.273 -1.438 1.00 0.00 C ATOM 273 ND1 HIS A 19 1.120 -9.734 -1.035 1.00 0.00 N ATOM 274 CD2 HIS A 19 -0.360 -9.848 -2.663 1.00 0.00 C ATOM 275 CE1 HIS A 19 1.584 -10.545 -2.003 1.00 0.00 C ATOM 276 NE2 HIS A 19 0.721 -10.650 -3.018 1.00 0.00 N ATOM 0 H HIS A 19 -1.241 -6.365 0.668 1.00 0.00 H new ATOM 0 HA HIS A 19 -0.247 -6.786 -1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.422 -8.137 0.351 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -1.900 -8.753 -0.361 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.248 -9.700 -3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.538 -11.050 -1.964 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.831 -11.200 -3.870 1.00 0.00 H new ATOM 284 N GLU A 20 -3.469 -6.728 -1.574 1.00 0.00 N ATOM 285 CA GLU A 20 -4.753 -6.660 -2.311 1.00 0.00 C ATOM 286 C GLU A 20 -4.845 -5.294 -2.982 1.00 0.00 C ATOM 287 O GLU A 20 -5.286 -5.172 -4.108 1.00 0.00 O ATOM 288 CB GLU A 20 -5.841 -6.844 -1.251 1.00 0.00 C ATOM 289 CG GLU A 20 -5.937 -8.323 -0.866 1.00 0.00 C ATOM 290 CD GLU A 20 -6.344 -9.146 -2.090 1.00 0.00 C ATOM 291 OE1 GLU A 20 -7.485 -9.028 -2.505 1.00 0.00 O ATOM 292 OE2 GLU A 20 -5.506 -9.877 -2.592 1.00 0.00 O ATOM 0 H GLU A 20 -3.530 -6.522 -0.577 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.852 -7.417 -3.089 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -5.611 -6.243 -0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.800 -6.495 -1.635 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.978 -8.672 -0.483 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -6.667 -8.455 -0.067 1.00 0.00 H new ATOM 299 N LEU A 21 -4.399 -4.260 -2.314 1.00 0.00 N ATOM 300 CA LEU A 21 -4.441 -2.922 -2.959 1.00 0.00 C ATOM 301 C LEU A 21 -3.383 -2.878 -4.056 1.00 0.00 C ATOM 302 O LEU A 21 -3.693 -2.666 -5.202 1.00 0.00 O ATOM 303 CB LEU A 21 -4.128 -1.905 -1.866 1.00 0.00 C ATOM 304 CG LEU A 21 -4.372 -0.503 -2.425 1.00 0.00 C ATOM 305 CD1 LEU A 21 -5.825 -0.395 -2.887 1.00 0.00 C ATOM 306 CD2 LEU A 21 -4.106 0.538 -1.338 1.00 0.00 C ATOM 0 H LEU A 21 -4.016 -4.286 -1.369 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.410 -2.708 -3.410 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.758 -2.080 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.094 -2.007 -1.538 1.00 0.00 H new ATOM 0 HG LEU A 21 -3.702 -0.324 -3.266 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.006 0.603 -3.287 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.016 -1.137 -3.662 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.490 -0.573 -2.042 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.281 1.536 -1.740 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.775 0.363 -0.496 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.072 0.458 -1.003 1.00 0.00 H new ATOM 318 N LEU A 22 -2.140 -3.114 -3.715 1.00 0.00 N ATOM 319 CA LEU A 22 -1.063 -3.111 -4.747 1.00 0.00 C ATOM 320 C LEU A 22 -1.568 -3.791 -6.004 1.00 0.00 C ATOM 321 O LEU A 22 -1.580 -3.227 -7.079 1.00 0.00 O ATOM 322 CB LEU A 22 0.053 -3.972 -4.145 1.00 0.00 C ATOM 323 CG LEU A 22 0.958 -3.155 -3.229 1.00 0.00 C ATOM 324 CD1 LEU A 22 1.977 -2.443 -4.104 1.00 0.00 C ATOM 325 CD2 LEU A 22 0.150 -2.122 -2.438 1.00 0.00 C ATOM 0 H LEU A 22 -1.827 -3.309 -2.764 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.737 -2.102 -5.001 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.385 -4.797 -3.583 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.647 -4.412 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 22 1.448 -3.814 -2.512 1.00 0.00 H new ATOM 0 HD11 LEU A 22 2.642 -1.848 -3.478 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.561 -3.180 -4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.460 -1.790 -4.807 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.819 -1.553 -1.793 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.350 -1.444 -3.130 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.595 -2.633 -1.828 1.00 0.00 H new ATOM 337 N GLU A 23 -2.002 -5.001 -5.858 1.00 0.00 N ATOM 338 CA GLU A 23 -2.536 -5.748 -7.028 1.00 0.00 C ATOM 339 C GLU A 23 -3.634 -4.924 -7.713 1.00 0.00 C ATOM 340 O GLU A 23 -3.640 -4.762 -8.917 1.00 0.00 O ATOM 341 CB GLU A 23 -3.120 -7.015 -6.417 1.00 0.00 C ATOM 342 CG GLU A 23 -3.671 -7.923 -7.517 1.00 0.00 C ATOM 343 CD GLU A 23 -3.383 -9.384 -7.167 1.00 0.00 C ATOM 344 OE1 GLU A 23 -3.940 -9.860 -6.190 1.00 0.00 O ATOM 345 OE2 GLU A 23 -2.610 -10.003 -7.879 1.00 0.00 O ATOM 0 H GLU A 23 -2.012 -5.513 -4.976 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.781 -5.960 -7.785 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.352 -7.542 -5.850 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.914 -6.757 -5.716 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -4.745 -7.769 -7.626 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.214 -7.671 -8.474 1.00 0.00 H new ATOM 352 N GLN A 24 -4.557 -4.393 -6.952 1.00 0.00 N ATOM 353 CA GLN A 24 -5.644 -3.570 -7.562 1.00 0.00 C ATOM 354 C GLN A 24 -5.041 -2.327 -8.216 1.00 0.00 C ATOM 355 O GLN A 24 -5.372 -1.977 -9.332 1.00 0.00 O ATOM 356 CB GLN A 24 -6.561 -3.191 -6.396 1.00 0.00 C ATOM 357 CG GLN A 24 -7.695 -2.290 -6.898 1.00 0.00 C ATOM 358 CD GLN A 24 -8.584 -3.078 -7.860 1.00 0.00 C ATOM 359 OE1 GLN A 24 -8.908 -2.607 -8.932 1.00 0.00 O ATOM 360 NE2 GLN A 24 -8.999 -4.267 -7.518 1.00 0.00 N ATOM 0 H GLN A 24 -4.605 -4.493 -5.938 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.192 -4.104 -8.339 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.974 -4.090 -5.939 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.989 -2.675 -5.624 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.285 -1.926 -6.056 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.283 -1.415 -7.401 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.727 -4.663 -6.618 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.595 -4.801 -8.151 1.00 0.00 H new ATOM 369 N LEU A 25 -4.135 -1.677 -7.541 1.00 0.00 N ATOM 370 CA LEU A 25 -3.485 -0.488 -8.122 1.00 0.00 C ATOM 371 C LEU A 25 -2.616 -0.954 -9.297 1.00 0.00 C ATOM 372 O LEU A 25 -2.248 -0.177 -10.154 1.00 0.00 O ATOM 373 CB LEU A 25 -2.603 0.051 -6.993 1.00 0.00 C ATOM 374 CG LEU A 25 -3.408 0.273 -5.699 1.00 0.00 C ATOM 375 CD1 LEU A 25 -2.616 1.194 -4.770 1.00 0.00 C ATOM 376 CD2 LEU A 25 -4.767 0.911 -5.995 1.00 0.00 C ATOM 0 H LEU A 25 -3.820 -1.927 -6.604 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.183 0.266 -8.486 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -1.790 -0.649 -6.800 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.147 0.991 -7.304 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.577 -0.695 -5.227 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.180 1.356 -3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -1.658 0.733 -4.531 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.445 2.150 -5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.312 1.055 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.618 1.875 -6.481 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.340 0.258 -6.653 1.00 0.00 H new ATOM 388 N ASP A 26 -2.283 -2.233 -9.302 1.00 0.00 N ATOM 389 CA ASP A 26 -1.426 -2.847 -10.366 1.00 0.00 C ATOM 390 C ASP A 26 0.038 -2.630 -10.013 1.00 0.00 C ATOM 391 O ASP A 26 0.866 -2.340 -10.854 1.00 0.00 O ATOM 392 CB ASP A 26 -1.787 -2.154 -11.674 1.00 0.00 C ATOM 393 CG ASP A 26 -1.188 -2.935 -12.844 1.00 0.00 C ATOM 394 OD1 ASP A 26 -1.735 -3.973 -13.181 1.00 0.00 O ATOM 395 OD2 ASP A 26 -0.190 -2.483 -13.382 1.00 0.00 O ATOM 0 H ASP A 26 -2.584 -2.893 -8.585 1.00 0.00 H new ATOM 0 HA ASP A 26 -1.589 -3.921 -10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -2.870 -2.093 -11.779 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -1.409 -1.132 -11.673 1.00 0.00 H new ATOM 475 N ALA A 32 9.329 -2.617 -2.867 1.00 0.00 N ATOM 476 CA ALA A 32 8.701 -1.395 -2.280 1.00 0.00 C ATOM 477 C ALA A 32 8.342 -1.570 -0.807 1.00 0.00 C ATOM 478 O ALA A 32 8.319 -2.658 -0.264 1.00 0.00 O ATOM 479 CB ALA A 32 7.401 -1.192 -3.059 1.00 0.00 C ATOM 0 HA ALA A 32 9.397 -0.558 -2.346 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.884 -0.310 -2.681 1.00 0.00 H new ATOM 0 HB2 ALA A 32 7.628 -1.055 -4.116 1.00 0.00 H new ATOM 0 HB3 ALA A 32 6.762 -2.067 -2.936 1.00 0.00 H new ATOM 485 N ALA A 33 8.003 -0.474 -0.194 1.00 0.00 N ATOM 486 CA ALA A 33 7.564 -0.468 1.228 1.00 0.00 C ATOM 487 C ALA A 33 6.568 0.682 1.377 1.00 0.00 C ATOM 488 O ALA A 33 6.553 1.591 0.574 1.00 0.00 O ATOM 489 CB ALA A 33 8.820 -0.224 2.056 1.00 0.00 C ATOM 0 H ALA A 33 8.012 0.447 -0.633 1.00 0.00 H new ATOM 0 HA ALA A 33 7.087 -1.394 1.549 1.00 0.00 H new ATOM 0 HB1 ALA A 33 8.561 -0.209 3.115 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.539 -1.022 1.870 1.00 0.00 H new ATOM 0 HB3 ALA A 33 9.260 0.733 1.776 1.00 0.00 H new ATOM 495 N LEU A 34 5.702 0.654 2.343 1.00 0.00 N ATOM 496 CA LEU A 34 4.712 1.758 2.428 1.00 0.00 C ATOM 497 C LEU A 34 4.297 2.042 3.873 1.00 0.00 C ATOM 498 O LEU A 34 4.431 1.210 4.749 1.00 0.00 O ATOM 499 CB LEU A 34 3.535 1.239 1.578 1.00 0.00 C ATOM 500 CG LEU A 34 2.247 1.078 2.415 1.00 0.00 C ATOM 501 CD1 LEU A 34 1.023 1.061 1.498 1.00 0.00 C ATOM 502 CD2 LEU A 34 2.300 -0.238 3.197 1.00 0.00 C ATOM 0 H LEU A 34 5.634 -0.066 3.062 1.00 0.00 H new ATOM 0 HA LEU A 34 5.104 2.710 2.070 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.349 1.929 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.802 0.280 1.135 1.00 0.00 H new ATOM 0 HG LEU A 34 2.172 1.917 3.106 1.00 0.00 H new ATOM 0 HD11 LEU A 34 0.120 0.947 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 34 0.973 1.997 0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.103 0.227 0.800 1.00 0.00 H new ATOM 0 HD21 LEU A 34 1.390 -0.348 3.786 1.00 0.00 H new ATOM 0 HD22 LEU A 34 2.384 -1.072 2.500 1.00 0.00 H new ATOM 0 HD23 LEU A 34 3.164 -0.232 3.862 1.00 0.00 H new ATOM 514 N ALA A 35 3.753 3.205 4.108 1.00 0.00 N ATOM 515 CA ALA A 35 3.277 3.543 5.476 1.00 0.00 C ATOM 516 C ALA A 35 1.818 3.976 5.401 1.00 0.00 C ATOM 517 O ALA A 35 1.487 4.980 4.804 1.00 0.00 O ATOM 518 CB ALA A 35 4.169 4.688 5.957 1.00 0.00 C ATOM 0 H ALA A 35 3.618 3.936 3.409 1.00 0.00 H new ATOM 0 HA ALA A 35 3.334 2.698 6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 35 3.869 4.985 6.962 1.00 0.00 H new ATOM 0 HB2 ALA A 35 5.208 4.359 5.970 1.00 0.00 H new ATOM 0 HB3 ALA A 35 4.066 5.538 5.282 1.00 0.00 H new ATOM 524 N ILE A 36 0.940 3.219 5.991 1.00 0.00 N ATOM 525 CA ILE A 36 -0.501 3.593 5.933 1.00 0.00 C ATOM 526 C ILE A 36 -0.896 4.351 7.199 1.00 0.00 C ATOM 527 O ILE A 36 -0.533 3.984 8.290 1.00 0.00 O ATOM 528 CB ILE A 36 -1.277 2.278 5.825 1.00 0.00 C ATOM 529 CG1 ILE A 36 -0.672 1.426 4.696 1.00 0.00 C ATOM 530 CG2 ILE A 36 -2.743 2.602 5.513 1.00 0.00 C ATOM 531 CD1 ILE A 36 -1.701 0.418 4.162 1.00 0.00 C ATOM 0 H ILE A 36 1.152 2.365 6.507 1.00 0.00 H new ATOM 0 HA ILE A 36 -0.715 4.245 5.086 1.00 0.00 H new ATOM 0 HB ILE A 36 -1.217 1.721 6.760 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -0.336 2.073 3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 36 0.206 0.896 5.065 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.311 1.675 5.432 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -3.159 3.214 6.313 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -2.803 3.147 4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.251 -0.173 3.365 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.016 -0.242 4.970 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.567 0.954 3.772 1.00 0.00 H new ATOM 543 N ASN A 37 -1.625 5.415 7.071 1.00 0.00 N ATOM 544 CA ASN A 37 -2.006 6.176 8.286 1.00 0.00 C ATOM 545 C ASN A 37 -0.751 6.487 9.113 1.00 0.00 C ATOM 546 O ASN A 37 -0.820 6.675 10.307 1.00 0.00 O ATOM 547 CB ASN A 37 -2.959 5.262 9.055 1.00 0.00 C ATOM 548 CG ASN A 37 -4.322 5.266 8.360 1.00 0.00 C ATOM 549 OD1 ASN A 37 -4.803 6.303 7.950 1.00 0.00 O ATOM 550 ND2 ASN A 37 -4.969 4.143 8.208 1.00 0.00 N ATOM 0 H ASN A 37 -1.972 5.790 6.188 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.479 7.130 8.052 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.559 4.249 9.094 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.060 5.605 10.085 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -5.878 4.137 7.745 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -4.566 3.272 8.552 1.00 0.00 H new ATOM 557 N GLN A 38 0.384 6.562 8.449 1.00 0.00 N ATOM 558 CA GLN A 38 1.697 6.890 9.114 1.00 0.00 C ATOM 559 C GLN A 38 2.379 5.644 9.694 1.00 0.00 C ATOM 560 O GLN A 38 3.467 5.729 10.229 1.00 0.00 O ATOM 561 CB GLN A 38 1.389 7.931 10.207 1.00 0.00 C ATOM 562 CG GLN A 38 1.251 7.264 11.584 1.00 0.00 C ATOM 563 CD GLN A 38 0.316 8.096 12.465 1.00 0.00 C ATOM 564 OE1 GLN A 38 0.099 9.263 12.208 1.00 0.00 O ATOM 565 NE2 GLN A 38 -0.252 7.538 13.498 1.00 0.00 N ATOM 0 H GLN A 38 0.458 6.405 7.444 1.00 0.00 H new ATOM 0 HA GLN A 38 2.403 7.289 8.385 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.184 8.676 10.238 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.468 8.459 9.961 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.858 6.253 11.472 1.00 0.00 H new ATOM 0 HG3 GLN A 38 2.229 7.175 12.056 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.069 6.558 13.713 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.879 8.082 14.091 1.00 0.00 H new ATOM 574 N GLN A 39 1.782 4.494 9.586 1.00 0.00 N ATOM 575 CA GLN A 39 2.459 3.282 10.134 1.00 0.00 C ATOM 576 C GLN A 39 3.200 2.547 9.015 1.00 0.00 C ATOM 577 O GLN A 39 2.598 1.918 8.168 1.00 0.00 O ATOM 578 CB GLN A 39 1.351 2.394 10.726 1.00 0.00 C ATOM 579 CG GLN A 39 0.421 1.890 9.622 1.00 0.00 C ATOM 580 CD GLN A 39 -1.034 2.185 10.007 1.00 0.00 C ATOM 581 OE1 GLN A 39 -1.292 2.958 10.909 1.00 0.00 O ATOM 582 NE2 GLN A 39 -2.000 1.598 9.355 1.00 0.00 N ATOM 0 H GLN A 39 0.873 4.337 9.152 1.00 0.00 H new ATOM 0 HA GLN A 39 3.194 3.544 10.895 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.796 1.548 11.249 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.779 2.959 11.462 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.664 2.375 8.677 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.560 0.819 9.475 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.784 0.949 8.598 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.971 1.788 9.602 1.00 0.00 H new ATOM 591 N ILE A 40 4.506 2.601 9.003 1.00 0.00 N ATOM 592 CA ILE A 40 5.236 1.874 7.925 1.00 0.00 C ATOM 593 C ILE A 40 5.162 0.381 8.204 1.00 0.00 C ATOM 594 O ILE A 40 5.534 -0.087 9.262 1.00 0.00 O ATOM 595 CB ILE A 40 6.704 2.325 7.985 1.00 0.00 C ATOM 596 CG1 ILE A 40 6.874 3.697 7.326 1.00 0.00 C ATOM 597 CG2 ILE A 40 7.569 1.298 7.239 1.00 0.00 C ATOM 598 CD1 ILE A 40 6.589 4.796 8.352 1.00 0.00 C ATOM 0 H ILE A 40 5.086 3.104 9.675 1.00 0.00 H new ATOM 0 HA ILE A 40 4.804 2.082 6.946 1.00 0.00 H new ATOM 0 HB ILE A 40 7.011 2.397 9.028 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.887 3.802 6.937 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.195 3.792 6.478 1.00 0.00 H new ATOM 0 HG21 ILE A 40 8.614 1.608 7.275 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.463 0.322 7.712 1.00 0.00 H new ATOM 0 HG23 ILE A 40 7.245 1.235 6.200 1.00 0.00 H new ATOM 0 HD11 ILE A 40 6.710 5.772 7.883 1.00 0.00 H new ATOM 0 HD12 ILE A 40 5.568 4.694 8.720 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.286 4.705 9.185 1.00 0.00 H new ATOM 610 N VAL A 41 4.694 -0.372 7.261 1.00 0.00 N ATOM 611 CA VAL A 41 4.608 -1.833 7.468 1.00 0.00 C ATOM 612 C VAL A 41 5.447 -2.550 6.458 1.00 0.00 C ATOM 613 O VAL A 41 5.534 -2.142 5.319 1.00 0.00 O ATOM 614 CB VAL A 41 3.180 -2.211 7.189 1.00 0.00 C ATOM 615 CG1 VAL A 41 3.007 -3.704 7.452 1.00 0.00 C ATOM 616 CG2 VAL A 41 2.253 -1.407 8.092 1.00 0.00 C ATOM 0 H VAL A 41 4.367 -0.039 6.354 1.00 0.00 H new ATOM 0 HA VAL A 41 4.940 -2.092 8.473 1.00 0.00 H new ATOM 0 HB VAL A 41 2.931 -1.993 6.150 1.00 0.00 H new ATOM 0 HG11 VAL A 41 1.974 -3.991 7.253 1.00 0.00 H new ATOM 0 HG12 VAL A 41 3.673 -4.268 6.799 1.00 0.00 H new ATOM 0 HG13 VAL A 41 3.250 -3.921 8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.218 -1.682 7.888 1.00 0.00 H new ATOM 0 HG22 VAL A 41 2.487 -1.620 9.135 1.00 0.00 H new ATOM 0 HG23 VAL A 41 2.390 -0.343 7.899 1.00 0.00 H new ATOM 626 N PRO A 42 5.989 -3.627 6.886 1.00 0.00 N ATOM 627 CA PRO A 42 6.774 -4.441 5.971 1.00 0.00 C ATOM 628 C PRO A 42 5.865 -5.124 4.961 1.00 0.00 C ATOM 629 O PRO A 42 4.866 -5.725 5.290 1.00 0.00 O ATOM 630 CB PRO A 42 7.435 -5.457 6.864 1.00 0.00 C ATOM 631 CG PRO A 42 6.575 -5.534 8.083 1.00 0.00 C ATOM 632 CD PRO A 42 5.944 -4.182 8.245 1.00 0.00 C ATOM 0 HA PRO A 42 7.494 -3.859 5.396 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.505 -6.427 6.371 1.00 0.00 H new ATOM 0 HB3 PRO A 42 8.451 -5.154 7.118 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.814 -6.307 7.973 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.168 -5.793 8.960 1.00 0.00 H new ATOM 0 HD2 PRO A 42 4.922 -4.256 8.616 1.00 0.00 H new ATOM 0 HD3 PRO A 42 6.496 -3.562 8.952 1.00 0.00 H new ATOM 640 N ARG A 43 6.231 -5.008 3.741 1.00 0.00 N ATOM 641 CA ARG A 43 5.449 -5.614 2.616 1.00 0.00 C ATOM 642 C ARG A 43 4.760 -6.913 3.020 1.00 0.00 C ATOM 643 O ARG A 43 3.597 -7.133 2.744 1.00 0.00 O ATOM 644 CB ARG A 43 6.489 -5.941 1.543 1.00 0.00 C ATOM 645 CG ARG A 43 7.679 -6.698 2.144 1.00 0.00 C ATOM 646 CD ARG A 43 8.853 -6.649 1.166 1.00 0.00 C ATOM 647 NE ARG A 43 9.698 -5.521 1.641 1.00 0.00 N ATOM 648 CZ ARG A 43 10.970 -5.491 1.346 1.00 0.00 C ATOM 649 NH1 ARG A 43 11.349 -5.289 0.113 1.00 0.00 N ATOM 650 NH2 ARG A 43 11.862 -5.667 2.284 1.00 0.00 N ATOM 0 H ARG A 43 7.067 -4.504 3.446 1.00 0.00 H new ATOM 0 HA ARG A 43 4.669 -4.926 2.289 1.00 0.00 H new ATOM 0 HB2 ARG A 43 6.030 -6.542 0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.838 -5.020 1.077 1.00 0.00 H new ATOM 0 HG2 ARG A 43 7.965 -6.252 3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 43 7.402 -7.733 2.347 1.00 0.00 H new ATOM 0 HD2 ARG A 43 9.408 -7.587 1.168 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.510 -6.483 0.145 1.00 0.00 H new ATOM 0 HE ARG A 43 9.285 -4.772 2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 43 10.652 -5.155 -0.619 1.00 0.00 H new ATOM 0 HH12 ARG A 43 12.342 -5.265 -0.118 1.00 0.00 H new ATOM 0 HH21 ARG A 43 11.565 -5.828 3.246 1.00 0.00 H new ATOM 0 HH22 ARG A 43 12.855 -5.644 2.054 1.00 0.00 H new ATOM 664 N GLU A 44 5.488 -7.779 3.639 1.00 0.00 N ATOM 665 CA GLU A 44 4.943 -9.092 4.048 1.00 0.00 C ATOM 666 C GLU A 44 3.561 -8.957 4.693 1.00 0.00 C ATOM 667 O GLU A 44 2.716 -9.817 4.544 1.00 0.00 O ATOM 668 CB GLU A 44 5.992 -9.577 5.029 1.00 0.00 C ATOM 669 CG GLU A 44 5.470 -10.774 5.832 1.00 0.00 C ATOM 670 CD GLU A 44 5.082 -11.906 4.880 1.00 0.00 C ATOM 671 OE1 GLU A 44 5.975 -12.597 4.417 1.00 0.00 O ATOM 672 OE2 GLU A 44 3.898 -12.064 4.633 1.00 0.00 O ATOM 0 H GLU A 44 6.466 -7.631 3.887 1.00 0.00 H new ATOM 0 HA GLU A 44 4.778 -9.779 3.218 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.897 -9.860 4.491 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.264 -8.768 5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 44 6.235 -11.118 6.528 1.00 0.00 H new ATOM 0 HG3 GLU A 44 4.607 -10.476 6.428 1.00 0.00 H new ATOM 679 N GLN A 45 3.312 -7.893 5.398 1.00 0.00 N ATOM 680 CA GLN A 45 1.969 -7.731 6.029 1.00 0.00 C ATOM 681 C GLN A 45 0.947 -7.273 4.991 1.00 0.00 C ATOM 682 O GLN A 45 -0.224 -7.549 5.114 1.00 0.00 O ATOM 683 CB GLN A 45 2.145 -6.667 7.107 1.00 0.00 C ATOM 684 CG GLN A 45 3.008 -7.210 8.247 1.00 0.00 C ATOM 685 CD GLN A 45 2.350 -8.457 8.845 1.00 0.00 C ATOM 686 OE1 GLN A 45 2.808 -9.562 8.631 1.00 0.00 O ATOM 687 NE2 GLN A 45 1.288 -8.326 9.595 1.00 0.00 N ATOM 0 H GLN A 45 3.971 -7.133 5.566 1.00 0.00 H new ATOM 0 HA GLN A 45 1.604 -8.669 6.446 1.00 0.00 H new ATOM 0 HB2 GLN A 45 2.611 -5.779 6.680 1.00 0.00 H new ATOM 0 HB3 GLN A 45 1.171 -6.363 7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.004 -7.455 7.877 1.00 0.00 H new ATOM 0 HG3 GLN A 45 3.132 -6.448 9.017 1.00 0.00 H new ATOM 0 HE21 GLN A 45 0.902 -7.399 9.776 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.845 -9.151 10.000 1.00 0.00 H new ATOM 696 N TRP A 46 1.376 -6.574 3.975 1.00 0.00 N ATOM 697 CA TRP A 46 0.431 -6.114 2.935 1.00 0.00 C ATOM 698 C TRP A 46 -0.571 -7.220 2.606 1.00 0.00 C ATOM 699 O TRP A 46 -1.715 -6.967 2.281 1.00 0.00 O ATOM 700 CB TRP A 46 1.321 -5.845 1.717 1.00 0.00 C ATOM 701 CG TRP A 46 2.203 -4.659 1.965 1.00 0.00 C ATOM 702 CD1 TRP A 46 2.452 -4.099 3.172 1.00 0.00 C ATOM 703 CD2 TRP A 46 2.968 -3.892 0.996 1.00 0.00 C ATOM 704 NE1 TRP A 46 3.320 -3.032 2.999 1.00 0.00 N ATOM 705 CE2 TRP A 46 3.666 -2.865 1.672 1.00 0.00 C ATOM 706 CE3 TRP A 46 3.117 -3.988 -0.393 1.00 0.00 C ATOM 707 CZ2 TRP A 46 4.490 -1.967 0.983 1.00 0.00 C ATOM 708 CZ3 TRP A 46 3.945 -3.089 -1.086 1.00 0.00 C ATOM 709 CH2 TRP A 46 4.629 -2.079 -0.396 1.00 0.00 C ATOM 0 H TRP A 46 2.348 -6.304 3.826 1.00 0.00 H new ATOM 0 HA TRP A 46 -0.142 -5.241 3.247 1.00 0.00 H new ATOM 0 HB2 TRP A 46 1.932 -6.722 1.504 1.00 0.00 H new ATOM 0 HB3 TRP A 46 0.701 -5.668 0.838 1.00 0.00 H new ATOM 0 HD1 TRP A 46 2.042 -4.429 4.115 1.00 0.00 H new ATOM 0 HE1 TRP A 46 3.661 -2.443 3.758 1.00 0.00 H new ATOM 0 HE3 TRP A 46 2.591 -4.759 -0.936 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 5.015 -1.191 1.520 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 4.055 -3.177 -2.157 1.00 0.00 H new ATOM 0 HH2 TRP A 46 5.263 -1.389 -0.934 1.00 0.00 H new ATOM 720 N ALA A 47 -0.142 -8.442 2.675 1.00 0.00 N ATOM 721 CA ALA A 47 -1.051 -9.575 2.352 1.00 0.00 C ATOM 722 C ALA A 47 -2.032 -9.815 3.494 1.00 0.00 C ATOM 723 O ALA A 47 -3.045 -10.466 3.335 1.00 0.00 O ATOM 724 CB ALA A 47 -0.116 -10.758 2.193 1.00 0.00 C ATOM 0 H ALA A 47 0.805 -8.710 2.943 1.00 0.00 H new ATOM 0 HA ALA A 47 -1.654 -9.393 1.463 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.695 -11.649 1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 47 0.592 -10.557 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.428 -10.919 3.124 1.00 0.00 H new ATOM 730 N GLN A 48 -1.741 -9.272 4.633 1.00 0.00 N ATOM 731 CA GLN A 48 -2.646 -9.428 5.799 1.00 0.00 C ATOM 732 C GLN A 48 -3.017 -8.036 6.309 1.00 0.00 C ATOM 733 O GLN A 48 -3.507 -7.868 7.406 1.00 0.00 O ATOM 734 CB GLN A 48 -1.822 -10.174 6.846 1.00 0.00 C ATOM 735 CG GLN A 48 -1.180 -11.411 6.211 1.00 0.00 C ATOM 736 CD GLN A 48 -0.283 -12.108 7.235 1.00 0.00 C ATOM 737 OE1 GLN A 48 -0.706 -13.035 7.895 1.00 0.00 O ATOM 738 NE2 GLN A 48 0.947 -11.703 7.393 1.00 0.00 N ATOM 0 H GLN A 48 -0.903 -8.718 4.811 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.566 -9.963 5.562 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -1.050 -9.519 7.250 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -2.458 -10.470 7.680 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.953 -12.096 5.864 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.595 -11.122 5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.303 -10.924 6.839 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.553 -12.165 8.071 1.00 0.00 H new ATOM 747 N HIS A 49 -2.744 -7.034 5.516 1.00 0.00 N ATOM 748 CA HIS A 49 -3.028 -5.637 5.933 1.00 0.00 C ATOM 749 C HIS A 49 -4.277 -5.094 5.237 1.00 0.00 C ATOM 750 O HIS A 49 -4.186 -4.277 4.343 1.00 0.00 O ATOM 751 CB HIS A 49 -1.796 -4.876 5.473 1.00 0.00 C ATOM 752 CG HIS A 49 -1.830 -3.489 6.048 1.00 0.00 C ATOM 753 ND1 HIS A 49 -1.244 -3.182 7.264 1.00 0.00 N ATOM 754 CD2 HIS A 49 -2.385 -2.320 5.592 1.00 0.00 C ATOM 755 CE1 HIS A 49 -1.456 -1.874 7.498 1.00 0.00 C ATOM 756 NE2 HIS A 49 -2.147 -1.300 6.509 1.00 0.00 N ATOM 0 H HIS A 49 -2.332 -7.129 4.588 1.00 0.00 H new ATOM 0 HA HIS A 49 -3.219 -5.550 7.003 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -0.893 -5.394 5.795 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -1.767 -4.831 4.384 1.00 0.00 H new ATOM 0 HD1 HIS A 49 -0.743 -3.830 7.872 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -2.924 -2.208 4.663 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -1.110 -1.352 8.378 1.00 0.00 H new ATOM 764 N ILE A 50 -5.435 -5.536 5.652 1.00 0.00 N ATOM 765 CA ILE A 50 -6.704 -5.068 5.027 1.00 0.00 C ATOM 766 C ILE A 50 -6.766 -3.545 4.981 1.00 0.00 C ATOM 767 O ILE A 50 -6.538 -2.859 5.957 1.00 0.00 O ATOM 768 CB ILE A 50 -7.811 -5.600 5.926 1.00 0.00 C ATOM 769 CG1 ILE A 50 -7.833 -7.127 5.859 1.00 0.00 C ATOM 770 CG2 ILE A 50 -9.150 -5.045 5.442 1.00 0.00 C ATOM 771 CD1 ILE A 50 -8.281 -7.572 4.465 1.00 0.00 C ATOM 0 H ILE A 50 -5.555 -6.210 6.408 1.00 0.00 H new ATOM 0 HA ILE A 50 -6.792 -5.420 3.999 1.00 0.00 H new ATOM 0 HB ILE A 50 -7.634 -5.290 6.956 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -6.842 -7.525 6.078 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -8.511 -7.525 6.614 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -9.951 -5.420 6.079 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -9.130 -3.956 5.487 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -9.325 -5.363 4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -8.296 -8.661 4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -9.280 -7.186 4.263 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -7.586 -7.187 3.719 1.00 0.00 H new ATOM 783 N VAL A 51 -7.063 -3.031 3.828 1.00 0.00 N ATOM 784 CA VAL A 51 -7.143 -1.557 3.629 1.00 0.00 C ATOM 785 C VAL A 51 -8.578 -1.056 3.887 1.00 0.00 C ATOM 786 O VAL A 51 -9.540 -1.753 3.633 1.00 0.00 O ATOM 787 CB VAL A 51 -6.738 -1.393 2.166 1.00 0.00 C ATOM 788 CG1 VAL A 51 -6.575 0.082 1.844 1.00 0.00 C ATOM 789 CG2 VAL A 51 -5.404 -2.113 1.935 1.00 0.00 C ATOM 0 H VAL A 51 -7.259 -3.581 2.992 1.00 0.00 H new ATOM 0 HA VAL A 51 -6.512 -0.982 4.307 1.00 0.00 H new ATOM 0 HB VAL A 51 -7.508 -1.819 1.522 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -6.286 0.197 0.799 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -7.519 0.599 2.018 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -5.803 0.511 2.483 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -5.106 -2.002 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -4.640 -1.678 2.579 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.517 -3.172 2.169 1.00 0.00 H new ATOM 799 N GLN A 52 -8.728 0.135 4.421 1.00 0.00 N ATOM 800 CA GLN A 52 -10.102 0.659 4.728 1.00 0.00 C ATOM 801 C GLN A 52 -10.504 1.817 3.818 1.00 0.00 C ATOM 802 O GLN A 52 -9.679 2.594 3.382 1.00 0.00 O ATOM 803 CB GLN A 52 -10.000 1.196 6.151 1.00 0.00 C ATOM 804 CG GLN A 52 -9.846 0.030 7.124 1.00 0.00 C ATOM 805 CD GLN A 52 -11.226 -0.364 7.647 1.00 0.00 C ATOM 806 OE1 GLN A 52 -11.649 0.095 8.690 1.00 0.00 O ATOM 807 NE2 GLN A 52 -11.958 -1.190 6.952 1.00 0.00 N ATOM 0 H GLN A 52 -7.962 0.766 4.657 1.00 0.00 H new ATOM 0 HA GLN A 52 -10.844 -0.128 4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -9.148 1.870 6.237 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.890 1.775 6.398 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -9.376 -0.818 6.625 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -9.196 0.313 7.952 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -11.602 -1.574 6.077 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -12.887 -1.451 7.284 1.00 0.00 H new ATOM 816 N ASP A 53 -11.780 1.978 3.573 1.00 0.00 N ATOM 817 CA ASP A 53 -12.212 3.125 2.750 1.00 0.00 C ATOM 818 C ASP A 53 -11.703 4.382 3.426 1.00 0.00 C ATOM 819 O ASP A 53 -12.071 4.715 4.537 1.00 0.00 O ATOM 820 CB ASP A 53 -13.723 3.070 2.741 1.00 0.00 C ATOM 821 CG ASP A 53 -14.264 3.396 4.134 1.00 0.00 C ATOM 822 OD1 ASP A 53 -13.752 2.841 5.091 1.00 0.00 O ATOM 823 OD2 ASP A 53 -15.187 4.189 4.217 1.00 0.00 O ATOM 0 H ASP A 53 -12.526 1.368 3.907 1.00 0.00 H new ATOM 0 HA ASP A 53 -11.832 3.108 1.728 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -14.117 3.779 2.013 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -14.058 2.079 2.434 1.00 0.00 H new ATOM 828 N GLY A 54 -10.796 5.027 2.790 1.00 0.00 N ATOM 829 CA GLY A 54 -10.159 6.217 3.387 1.00 0.00 C ATOM 830 C GLY A 54 -8.711 5.817 3.660 1.00 0.00 C ATOM 831 O GLY A 54 -7.968 6.508 4.328 1.00 0.00 O ATOM 0 H GLY A 54 -10.457 4.780 1.860 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -10.209 7.069 2.709 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -10.664 6.511 4.307 1.00 0.00 H new ATOM 835 N ASP A 55 -8.326 4.672 3.140 1.00 0.00 N ATOM 836 CA ASP A 55 -6.948 4.158 3.343 1.00 0.00 C ATOM 837 C ASP A 55 -5.890 5.217 3.009 1.00 0.00 C ATOM 838 O ASP A 55 -6.011 5.952 2.055 1.00 0.00 O ATOM 839 CB ASP A 55 -6.821 2.999 2.359 1.00 0.00 C ATOM 840 CG ASP A 55 -5.352 2.570 2.266 1.00 0.00 C ATOM 841 OD1 ASP A 55 -4.685 2.578 3.288 1.00 0.00 O ATOM 842 OD2 ASP A 55 -4.922 2.236 1.175 1.00 0.00 O ATOM 0 H ASP A 55 -8.925 4.069 2.576 1.00 0.00 H new ATOM 0 HA ASP A 55 -6.787 3.870 4.382 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.436 2.161 2.686 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.187 3.299 1.377 1.00 0.00 H new ATOM 847 N GLN A 56 -4.832 5.267 3.757 1.00 0.00 N ATOM 848 CA GLN A 56 -3.745 6.238 3.440 1.00 0.00 C ATOM 849 C GLN A 56 -2.454 5.451 3.233 1.00 0.00 C ATOM 850 O GLN A 56 -2.266 4.413 3.822 1.00 0.00 O ATOM 851 CB GLN A 56 -3.647 7.165 4.647 1.00 0.00 C ATOM 852 CG GLN A 56 -2.305 7.886 4.601 1.00 0.00 C ATOM 853 CD GLN A 56 -2.531 9.397 4.650 1.00 0.00 C ATOM 854 OE1 GLN A 56 -2.702 10.056 3.537 1.00 0.00 O flip ATOM 855 NE2 GLN A 56 -2.551 9.985 5.714 1.00 0.00 N flip ATOM 0 H GLN A 56 -4.667 4.680 4.575 1.00 0.00 H new ATOM 0 HA GLN A 56 -3.934 6.819 2.537 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -4.464 7.886 4.637 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -3.738 6.594 5.571 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -1.684 7.574 5.441 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -1.768 7.618 3.691 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.417 9.470 6.584 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -2.701 10.994 5.737 1.00 0.00 H new ATOM 864 N ILE A 57 -1.586 5.890 2.370 1.00 0.00 N ATOM 865 CA ILE A 57 -0.352 5.094 2.134 1.00 0.00 C ATOM 866 C ILE A 57 0.895 5.943 1.921 1.00 0.00 C ATOM 867 O ILE A 57 0.865 6.999 1.321 1.00 0.00 O ATOM 868 CB ILE A 57 -0.636 4.332 0.859 1.00 0.00 C ATOM 869 CG1 ILE A 57 -1.732 3.305 1.091 1.00 0.00 C ATOM 870 CG2 ILE A 57 0.636 3.625 0.393 1.00 0.00 C ATOM 871 CD1 ILE A 57 -2.007 2.598 -0.231 1.00 0.00 C ATOM 0 H ILE A 57 -1.673 6.749 1.826 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.142 4.472 3.004 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.967 5.035 0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.425 2.586 1.850 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.636 3.790 1.458 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.431 3.076 -0.526 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.416 4.364 0.208 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.970 2.930 1.164 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.792 1.855 -0.090 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.328 3.328 -0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.098 2.105 -0.576 1.00 0.00 H new ATOM 883 N LEU A 58 2.004 5.412 2.330 1.00 0.00 N ATOM 884 CA LEU A 58 3.304 6.076 2.085 1.00 0.00 C ATOM 885 C LEU A 58 4.041 5.164 1.103 1.00 0.00 C ATOM 886 O LEU A 58 3.842 3.969 1.126 1.00 0.00 O ATOM 887 CB LEU A 58 4.004 6.128 3.443 1.00 0.00 C ATOM 888 CG LEU A 58 4.592 7.525 3.692 1.00 0.00 C ATOM 889 CD1 LEU A 58 5.168 8.104 2.396 1.00 0.00 C ATOM 890 CD2 LEU A 58 3.490 8.449 4.209 1.00 0.00 C ATOM 0 H LEU A 58 2.066 4.527 2.834 1.00 0.00 H new ATOM 0 HA LEU A 58 3.243 7.084 1.674 1.00 0.00 H new ATOM 0 HB2 LEU A 58 3.296 5.879 4.233 1.00 0.00 H new ATOM 0 HB3 LEU A 58 4.797 5.381 3.479 1.00 0.00 H new ATOM 0 HG LEU A 58 5.392 7.445 4.428 1.00 0.00 H new ATOM 0 HD11 LEU A 58 5.580 9.094 2.591 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.956 7.450 2.024 1.00 0.00 H new ATOM 0 HD13 LEU A 58 4.378 8.181 1.649 1.00 0.00 H new ATOM 0 HD21 LEU A 58 3.902 9.442 4.387 1.00 0.00 H new ATOM 0 HD22 LEU A 58 2.693 8.514 3.468 1.00 0.00 H new ATOM 0 HD23 LEU A 58 3.088 8.050 5.140 1.00 0.00 H new ATOM 902 N LEU A 59 4.834 5.672 0.208 1.00 0.00 N ATOM 903 CA LEU A 59 5.483 4.736 -0.757 1.00 0.00 C ATOM 904 C LEU A 59 7.003 4.709 -0.610 1.00 0.00 C ATOM 905 O LEU A 59 7.658 5.728 -0.529 1.00 0.00 O ATOM 906 CB LEU A 59 5.095 5.253 -2.144 1.00 0.00 C ATOM 907 CG LEU A 59 5.402 4.188 -3.209 1.00 0.00 C ATOM 908 CD1 LEU A 59 6.909 4.113 -3.453 1.00 0.00 C ATOM 909 CD2 LEU A 59 4.905 2.815 -2.746 1.00 0.00 C ATOM 0 H LEU A 59 5.059 6.661 0.099 1.00 0.00 H new ATOM 0 HA LEU A 59 5.151 3.713 -0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 59 4.034 5.503 -2.164 1.00 0.00 H new ATOM 0 HB3 LEU A 59 5.643 6.169 -2.366 1.00 0.00 H new ATOM 0 HG LEU A 59 4.892 4.467 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.118 3.356 -4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 59 7.270 5.081 -3.800 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.415 3.848 -2.525 1.00 0.00 H new ATOM 0 HD21 LEU A 59 5.129 2.070 -3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.404 2.542 -1.816 1.00 0.00 H new ATOM 0 HD23 LEU A 59 3.828 2.854 -2.582 1.00 0.00 H new ATOM 921 N PHE A 60 7.562 3.529 -0.620 1.00 0.00 N ATOM 922 CA PHE A 60 9.041 3.382 -0.532 1.00 0.00 C ATOM 923 C PHE A 60 9.536 2.720 -1.816 1.00 0.00 C ATOM 924 O PHE A 60 8.920 1.800 -2.320 1.00 0.00 O ATOM 925 CB PHE A 60 9.293 2.479 0.672 1.00 0.00 C ATOM 926 CG PHE A 60 9.049 3.265 1.933 1.00 0.00 C ATOM 927 CD1 PHE A 60 7.786 3.814 2.194 1.00 0.00 C ATOM 928 CD2 PHE A 60 10.097 3.455 2.835 1.00 0.00 C ATOM 929 CE1 PHE A 60 7.580 4.556 3.365 1.00 0.00 C ATOM 930 CE2 PHE A 60 9.891 4.193 4.004 1.00 0.00 C ATOM 931 CZ PHE A 60 8.633 4.745 4.270 1.00 0.00 C ATOM 0 H PHE A 60 7.049 2.650 -0.686 1.00 0.00 H new ATOM 0 HA PHE A 60 9.559 4.334 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 60 8.635 1.611 0.636 1.00 0.00 H new ATOM 0 HB3 PHE A 60 10.316 2.104 0.654 1.00 0.00 H new ATOM 0 HD1 PHE A 60 6.975 3.666 1.496 1.00 0.00 H new ATOM 0 HD2 PHE A 60 11.069 3.031 2.629 1.00 0.00 H new ATOM 0 HE1 PHE A 60 6.609 4.982 3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 60 10.703 4.337 4.702 1.00 0.00 H new ATOM 0 HZ PHE A 60 8.474 5.316 5.172 1.00 0.00 H new