USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=6 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= -0.251 K(o=-2.8,f=-4.5!) USER MOD Set 1.2: A 49 HIS :FLIP no HD1:sc= -2.56! C(o=-4.6!,f=-2.8!) USER MOD Single : A 2 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 6 ASN : amide:sc= -1.14 X(o=-1.1,f=-0.84) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl -114:sc= -6.35! (180deg=-10.8!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 CYS SG : rot -60:sc= -2.55 USER MOD Single : A 16 GLN : amide:sc= -11.1! C(o=-11!,f=-26!) USER MOD Single : A 17 THR OG1 : rot 134:sc= 1.77 USER MOD Single : A 19 HIS : no HD1:sc= -1.11 X(o=-1.1,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= -1.23 K(o=-1.2,f=-3.5!) USER MOD Single : A 37 ASN :FLIP amide:sc= -2.14 F(o=-3.1!,f=-2.1) USER MOD Single : A 38 GLN : amide:sc= -0.37 K(o=-0.37,f=-3.3!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 GLN : amide:sc= -0.824 K(o=-0.82,f=-3!) USER MOD Single : A 56 GLN :FLIP amide:sc= 0 F(o=-2.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 11.538 3.637 1.423 1.00 0.00 N ATOM 21 CA GLN A 2 10.724 4.749 1.951 1.00 0.00 C ATOM 22 C GLN A 2 9.486 4.848 1.138 1.00 0.00 C ATOM 23 O GLN A 2 9.443 4.470 -0.010 1.00 0.00 O ATOM 24 CB GLN A 2 11.555 5.997 1.808 1.00 0.00 C ATOM 25 CG GLN A 2 10.684 7.224 2.094 1.00 0.00 C ATOM 26 CD GLN A 2 11.495 8.498 1.839 1.00 0.00 C ATOM 27 OE1 GLN A 2 12.634 8.433 1.419 1.00 0.00 O ATOM 28 NE2 GLN A 2 10.954 9.661 2.080 1.00 0.00 N ATOM 0 HA GLN A 2 10.443 4.601 2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.398 5.967 2.498 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.969 6.058 0.802 1.00 0.00 H new ATOM 0 HG2 GLN A 2 9.799 7.211 1.458 1.00 0.00 H new ATOM 0 HG3 GLN A 2 10.335 7.203 3.127 1.00 0.00 H new ATOM 0 HE21 GLN A 2 9.998 9.716 2.432 1.00 0.00 H new ATOM 0 HE22 GLN A 2 11.487 10.515 1.916 1.00 0.00 H new ATOM 37 N ILE A 3 8.448 5.278 1.729 1.00 0.00 N ATOM 38 CA ILE A 3 7.215 5.304 0.983 1.00 0.00 C ATOM 39 C ILE A 3 6.368 6.462 1.419 1.00 0.00 C ATOM 40 O ILE A 3 6.646 7.127 2.396 1.00 0.00 O ATOM 41 CB ILE A 3 6.550 3.974 1.353 1.00 0.00 C ATOM 42 CG1 ILE A 3 5.640 4.155 2.585 1.00 0.00 C ATOM 43 CG2 ILE A 3 7.634 2.920 1.662 1.00 0.00 C ATOM 44 CD1 ILE A 3 5.673 2.905 3.477 1.00 0.00 C ATOM 0 H ILE A 3 8.401 5.611 2.692 1.00 0.00 H new ATOM 0 HA ILE A 3 7.362 5.420 -0.091 1.00 0.00 H new ATOM 0 HB ILE A 3 5.943 3.638 0.512 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.964 5.024 3.157 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.617 4.350 2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.158 1.975 1.925 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.264 2.777 0.784 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.247 3.262 2.496 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.024 3.056 4.339 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.326 2.043 2.908 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.693 2.728 3.818 1.00 0.00 H new ATOM 56 N LEU A 4 5.298 6.655 0.756 1.00 0.00 N ATOM 57 CA LEU A 4 4.397 7.706 1.190 1.00 0.00 C ATOM 58 C LEU A 4 3.045 7.068 1.418 1.00 0.00 C ATOM 59 O LEU A 4 2.351 6.717 0.492 1.00 0.00 O ATOM 60 CB LEU A 4 4.351 8.711 0.048 1.00 0.00 C ATOM 61 CG LEU A 4 3.413 9.850 0.450 1.00 0.00 C ATOM 62 CD1 LEU A 4 1.986 9.361 0.284 1.00 0.00 C ATOM 63 CD2 LEU A 4 3.675 10.217 1.909 1.00 0.00 C ATOM 0 H LEU A 4 5.007 6.130 -0.069 1.00 0.00 H new ATOM 0 HA LEU A 4 4.707 8.203 2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.349 9.096 -0.160 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.998 8.232 -0.865 1.00 0.00 H new ATOM 0 HG LEU A 4 3.578 10.730 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.294 10.155 0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.816 9.082 -0.756 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.822 8.494 0.924 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.011 11.029 2.205 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.491 9.348 2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.711 10.536 2.024 1.00 0.00 H new ATOM 75 N PHE A 5 2.661 6.906 2.640 1.00 0.00 N ATOM 76 CA PHE A 5 1.350 6.279 2.893 1.00 0.00 C ATOM 77 C PHE A 5 0.326 7.367 3.222 1.00 0.00 C ATOM 78 O PHE A 5 0.305 7.908 4.307 1.00 0.00 O ATOM 79 CB PHE A 5 1.582 5.339 4.078 1.00 0.00 C ATOM 80 CG PHE A 5 0.285 4.658 4.434 1.00 0.00 C ATOM 81 CD1 PHE A 5 -0.093 3.497 3.755 1.00 0.00 C ATOM 82 CD2 PHE A 5 -0.541 5.186 5.435 1.00 0.00 C ATOM 83 CE1 PHE A 5 -1.292 2.858 4.076 1.00 0.00 C ATOM 84 CE2 PHE A 5 -1.744 4.545 5.758 1.00 0.00 C ATOM 85 CZ PHE A 5 -2.120 3.381 5.076 1.00 0.00 C ATOM 0 H PHE A 5 3.191 7.177 3.468 1.00 0.00 H new ATOM 0 HA PHE A 5 0.961 5.731 2.035 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.339 4.596 3.825 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.959 5.900 4.934 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.543 3.093 2.981 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.251 6.086 5.957 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.581 1.959 3.552 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.381 4.948 6.532 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.049 2.887 5.322 1.00 0.00 H new ATOM 95 N ASN A 6 -0.512 7.704 2.280 1.00 0.00 N ATOM 96 CA ASN A 6 -1.522 8.770 2.524 1.00 0.00 C ATOM 97 C ASN A 6 -0.823 10.064 2.901 1.00 0.00 C ATOM 98 O ASN A 6 -1.029 10.637 3.952 1.00 0.00 O ATOM 99 CB ASN A 6 -2.417 8.259 3.651 1.00 0.00 C ATOM 100 CG ASN A 6 -3.745 9.026 3.651 1.00 0.00 C ATOM 101 OD1 ASN A 6 -4.702 8.601 4.269 1.00 0.00 O ATOM 102 ND2 ASN A 6 -3.850 10.143 2.978 1.00 0.00 N ATOM 0 H ASN A 6 -0.540 7.286 1.350 1.00 0.00 H new ATOM 0 HA ASN A 6 -2.118 8.984 1.637 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.603 7.192 3.524 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.915 8.383 4.611 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.733 10.654 2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.049 10.503 2.458 1.00 0.00 H new ATOM 109 N ASP A 7 0.006 10.504 2.018 1.00 0.00 N ATOM 110 CA ASP A 7 0.776 11.758 2.223 1.00 0.00 C ATOM 111 C ASP A 7 1.627 11.645 3.487 1.00 0.00 C ATOM 112 O ASP A 7 2.073 12.630 4.039 1.00 0.00 O ATOM 113 CB ASP A 7 -0.242 12.884 2.348 1.00 0.00 C ATOM 114 CG ASP A 7 -1.509 12.566 1.541 1.00 0.00 C ATOM 115 OD1 ASP A 7 -1.523 12.860 0.357 1.00 0.00 O ATOM 116 OD2 ASP A 7 -2.442 12.033 2.121 1.00 0.00 O ATOM 0 H ASP A 7 0.193 10.036 1.131 1.00 0.00 H new ATOM 0 HA ASP A 7 1.454 11.951 1.392 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.501 13.032 3.397 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.196 13.817 1.993 1.00 0.00 H new ATOM 121 N GLN A 8 1.881 10.442 3.924 1.00 0.00 N ATOM 122 CA GLN A 8 2.740 10.240 5.128 1.00 0.00 C ATOM 123 C GLN A 8 4.019 9.519 4.708 1.00 0.00 C ATOM 124 O GLN A 8 3.978 8.467 4.115 1.00 0.00 O ATOM 125 CB GLN A 8 1.922 9.362 6.067 1.00 0.00 C ATOM 126 CG GLN A 8 0.543 9.986 6.264 1.00 0.00 C ATOM 127 CD GLN A 8 0.195 10.009 7.753 1.00 0.00 C ATOM 128 OE1 GLN A 8 0.004 8.975 8.362 1.00 0.00 O ATOM 129 NE2 GLN A 8 0.102 11.156 8.368 1.00 0.00 N ATOM 0 H GLN A 8 1.529 9.585 3.497 1.00 0.00 H new ATOM 0 HA GLN A 8 3.022 11.178 5.606 1.00 0.00 H new ATOM 0 HB2 GLN A 8 1.824 8.358 5.653 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.430 9.263 7.026 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.531 10.999 5.862 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.206 9.416 5.714 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.262 12.024 7.856 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.131 11.185 9.361 1.00 0.00 H new ATOM 138 N ALA A 9 5.157 10.070 4.987 1.00 0.00 N ATOM 139 CA ALA A 9 6.411 9.386 4.562 1.00 0.00 C ATOM 140 C ALA A 9 6.721 8.190 5.472 1.00 0.00 C ATOM 141 O ALA A 9 6.358 8.159 6.631 1.00 0.00 O ATOM 142 CB ALA A 9 7.493 10.453 4.653 1.00 0.00 C ATOM 0 H ALA A 9 5.280 10.952 5.484 1.00 0.00 H new ATOM 0 HA ALA A 9 6.334 8.977 3.554 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.451 10.026 4.355 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.243 11.282 3.991 1.00 0.00 H new ATOM 0 HB3 ALA A 9 7.561 10.816 5.679 1.00 0.00 H new ATOM 148 N MET A 10 7.359 7.188 4.927 1.00 0.00 N ATOM 149 CA MET A 10 7.671 5.948 5.723 1.00 0.00 C ATOM 150 C MET A 10 8.949 5.264 5.248 1.00 0.00 C ATOM 151 O MET A 10 9.605 5.706 4.335 1.00 0.00 O ATOM 152 CB MET A 10 6.548 4.987 5.390 1.00 0.00 C ATOM 153 CG MET A 10 6.210 4.096 6.584 1.00 0.00 C ATOM 154 SD MET A 10 4.974 4.899 7.635 1.00 0.00 S ATOM 155 CE MET A 10 3.590 4.831 6.472 1.00 0.00 C ATOM 0 H MET A 10 7.682 7.168 3.960 1.00 0.00 H new ATOM 0 HA MET A 10 7.781 6.206 6.776 1.00 0.00 H new ATOM 0 HB2 MET A 10 5.663 5.548 5.090 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.836 4.367 4.541 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.832 3.135 6.234 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.112 3.892 7.162 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.316 5.843 6.173 1.00 0.00 H new ATOM 0 HE2 MET A 10 3.882 4.259 5.591 1.00 0.00 H new ATOM 0 HE3 MET A 10 2.736 4.350 6.950 1.00 0.00 H new ATOM 165 N GLN A 11 9.239 4.130 5.840 1.00 0.00 N ATOM 166 CA GLN A 11 10.397 3.301 5.413 1.00 0.00 C ATOM 167 C GLN A 11 10.059 1.838 5.647 1.00 0.00 C ATOM 168 O GLN A 11 9.783 1.408 6.750 1.00 0.00 O ATOM 169 CB GLN A 11 11.619 3.671 6.232 1.00 0.00 C ATOM 170 CG GLN A 11 11.278 4.706 7.308 1.00 0.00 C ATOM 171 CD GLN A 11 12.558 5.132 8.026 1.00 0.00 C ATOM 172 OE1 GLN A 11 12.830 4.687 9.123 1.00 0.00 O ATOM 173 NE2 GLN A 11 13.364 5.979 7.447 1.00 0.00 N ATOM 0 H GLN A 11 8.706 3.741 6.618 1.00 0.00 H new ATOM 0 HA GLN A 11 10.607 3.474 4.358 1.00 0.00 H new ATOM 0 HB2 GLN A 11 12.028 2.777 6.702 1.00 0.00 H new ATOM 0 HB3 GLN A 11 12.393 4.068 5.575 1.00 0.00 H new ATOM 0 HG2 GLN A 11 10.796 5.573 6.855 1.00 0.00 H new ATOM 0 HG3 GLN A 11 10.570 4.285 8.022 1.00 0.00 H new ATOM 0 HE21 GLN A 11 13.135 6.352 6.526 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.223 6.268 7.916 1.00 0.00 H new ATOM 182 N CYS A 12 10.065 1.088 4.604 1.00 0.00 N ATOM 183 CA CYS A 12 9.732 -0.371 4.718 1.00 0.00 C ATOM 184 C CYS A 12 10.782 -1.256 4.039 1.00 0.00 C ATOM 185 O CYS A 12 11.923 -0.880 3.867 1.00 0.00 O ATOM 186 CB CYS A 12 8.363 -0.533 4.052 1.00 0.00 C ATOM 187 SG CYS A 12 8.535 -0.571 2.252 1.00 0.00 S ATOM 0 H CYS A 12 10.286 1.408 3.661 1.00 0.00 H new ATOM 0 HA CYS A 12 9.718 -0.687 5.761 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.890 -1.452 4.398 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.710 0.290 4.344 1.00 0.00 H new ATOM 0 HG CYS A 12 9.072 0.540 1.844 1.00 0.00 H new ATOM 193 N ALA A 13 10.400 -2.454 3.704 1.00 0.00 N ATOM 194 CA ALA A 13 11.354 -3.410 3.081 1.00 0.00 C ATOM 195 C ALA A 13 11.346 -3.336 1.556 1.00 0.00 C ATOM 196 O ALA A 13 10.523 -3.938 0.903 1.00 0.00 O ATOM 197 CB ALA A 13 10.882 -4.786 3.554 1.00 0.00 C ATOM 0 H ALA A 13 9.456 -2.816 3.837 1.00 0.00 H new ATOM 0 HA ALA A 13 12.380 -3.186 3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 13 11.533 -5.556 3.140 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.917 -4.828 4.643 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.859 -4.955 3.217 1.00 0.00 H new ATOM 203 N ALA A 14 12.269 -2.624 0.976 1.00 0.00 N ATOM 204 CA ALA A 14 12.293 -2.543 -0.512 1.00 0.00 C ATOM 205 C ALA A 14 12.065 -3.911 -1.121 1.00 0.00 C ATOM 206 O ALA A 14 12.700 -4.888 -0.773 1.00 0.00 O ATOM 207 CB ALA A 14 13.669 -2.049 -0.898 1.00 0.00 C ATOM 0 H ALA A 14 12.999 -2.100 1.458 1.00 0.00 H new ATOM 0 HA ALA A 14 11.509 -1.877 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.737 -1.973 -1.983 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.842 -1.069 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.422 -2.749 -0.536 1.00 0.00 H new ATOM 213 N GLY A 15 11.157 -3.974 -2.027 1.00 0.00 N ATOM 214 CA GLY A 15 10.850 -5.259 -2.691 1.00 0.00 C ATOM 215 C GLY A 15 9.703 -5.939 -1.953 1.00 0.00 C ATOM 216 O GLY A 15 9.308 -7.042 -2.272 1.00 0.00 O ATOM 0 H GLY A 15 10.601 -3.180 -2.346 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.579 -5.089 -3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.730 -5.902 -2.692 1.00 0.00 H new ATOM 220 N GLN A 16 9.169 -5.285 -0.960 1.00 0.00 N ATOM 221 CA GLN A 16 8.047 -5.880 -0.185 1.00 0.00 C ATOM 222 C GLN A 16 6.705 -5.349 -0.722 1.00 0.00 C ATOM 223 O GLN A 16 6.512 -4.165 -0.835 1.00 0.00 O ATOM 224 CB GLN A 16 8.322 -5.412 1.245 1.00 0.00 C ATOM 225 CG GLN A 16 8.039 -3.915 1.385 1.00 0.00 C ATOM 226 CD GLN A 16 6.740 -3.711 2.148 1.00 0.00 C ATOM 227 OE1 GLN A 16 5.748 -3.305 1.582 1.00 0.00 O ATOM 228 NE2 GLN A 16 6.708 -3.979 3.424 1.00 0.00 N ATOM 0 H GLN A 16 9.464 -4.359 -0.651 1.00 0.00 H new ATOM 0 HA GLN A 16 7.982 -6.966 -0.252 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.700 -5.972 1.943 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.360 -5.618 1.508 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.861 -3.427 1.909 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.970 -3.454 0.400 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.546 -4.320 3.895 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.845 -3.847 3.951 1.00 0.00 H new ATOM 237 N THR A 17 5.788 -6.210 -1.100 1.00 0.00 N ATOM 238 CA THR A 17 4.496 -5.708 -1.675 1.00 0.00 C ATOM 239 C THR A 17 3.719 -4.827 -0.717 1.00 0.00 C ATOM 240 O THR A 17 4.179 -4.414 0.318 1.00 0.00 O ATOM 241 CB THR A 17 3.597 -6.914 -1.936 1.00 0.00 C ATOM 242 OG1 THR A 17 2.956 -7.283 -0.724 1.00 0.00 O ATOM 243 CG2 THR A 17 4.385 -8.104 -2.444 1.00 0.00 C ATOM 0 H THR A 17 5.875 -7.224 -1.037 1.00 0.00 H new ATOM 0 HA THR A 17 4.750 -5.134 -2.566 1.00 0.00 H new ATOM 0 HB THR A 17 2.870 -6.632 -2.698 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.003 -7.437 -0.892 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.709 -8.941 -2.617 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.882 -7.840 -3.377 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.132 -8.389 -1.703 1.00 0.00 H new ATOM 251 N VAL A 18 2.495 -4.607 -1.091 1.00 0.00 N ATOM 252 CA VAL A 18 1.534 -3.819 -0.283 1.00 0.00 C ATOM 253 C VAL A 18 1.121 -4.636 0.901 1.00 0.00 C ATOM 254 O VAL A 18 1.301 -4.262 2.039 1.00 0.00 O ATOM 255 CB VAL A 18 0.353 -3.737 -1.182 1.00 0.00 C ATOM 256 CG1 VAL A 18 -0.767 -2.978 -0.500 1.00 0.00 C ATOM 257 CG2 VAL A 18 0.764 -3.086 -2.482 1.00 0.00 C ATOM 0 H VAL A 18 2.105 -4.959 -1.966 1.00 0.00 H new ATOM 0 HA VAL A 18 1.930 -2.861 0.053 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.020 -4.737 -1.404 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.628 -2.923 -1.166 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.050 -3.494 0.417 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.430 -1.970 -0.260 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -0.098 -3.023 -3.146 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.143 -2.084 -2.283 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.544 -3.681 -2.956 1.00 0.00 H new ATOM 267 N HIS A 19 0.623 -5.818 0.622 1.00 0.00 N ATOM 268 CA HIS A 19 0.264 -6.729 1.718 1.00 0.00 C ATOM 269 C HIS A 19 1.478 -6.751 2.613 1.00 0.00 C ATOM 270 O HIS A 19 1.409 -6.903 3.820 1.00 0.00 O ATOM 271 CB HIS A 19 0.083 -8.081 1.030 1.00 0.00 C ATOM 272 CG HIS A 19 -0.472 -9.077 2.008 1.00 0.00 C ATOM 273 ND1 HIS A 19 -1.526 -9.918 1.692 1.00 0.00 N ATOM 274 CD2 HIS A 19 -0.122 -9.384 3.300 1.00 0.00 C ATOM 275 CE1 HIS A 19 -1.771 -10.684 2.772 1.00 0.00 C ATOM 276 NE2 HIS A 19 -0.944 -10.399 3.780 1.00 0.00 N ATOM 0 H HIS A 19 0.456 -6.176 -0.318 1.00 0.00 H new ATOM 0 HA HIS A 19 -0.623 -6.462 2.293 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.590 -7.979 0.179 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.039 -8.433 0.641 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.671 -8.910 3.859 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.543 -11.438 2.817 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.920 -10.832 4.703 1.00 0.00 H new ATOM 284 N GLU A 20 2.603 -6.517 1.992 1.00 0.00 N ATOM 285 CA GLU A 20 3.865 -6.444 2.761 1.00 0.00 C ATOM 286 C GLU A 20 4.012 -5.040 3.335 1.00 0.00 C ATOM 287 O GLU A 20 4.428 -4.857 4.462 1.00 0.00 O ATOM 288 CB GLU A 20 4.972 -6.757 1.758 1.00 0.00 C ATOM 289 CG GLU A 20 5.095 -8.271 1.590 1.00 0.00 C ATOM 290 CD GLU A 20 6.395 -8.597 0.851 1.00 0.00 C ATOM 291 OE1 GLU A 20 7.443 -8.196 1.332 1.00 0.00 O ATOM 292 OE2 GLU A 20 6.322 -9.240 -0.183 1.00 0.00 O ATOM 0 H GLU A 20 2.696 -6.374 0.986 1.00 0.00 H new ATOM 0 HA GLU A 20 3.898 -7.142 3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.750 -6.291 0.798 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.918 -6.341 2.103 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.086 -8.758 2.565 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.241 -8.657 1.033 1.00 0.00 H new ATOM 299 N LEU A 21 3.660 -4.040 2.567 1.00 0.00 N ATOM 300 CA LEU A 21 3.766 -2.644 3.070 1.00 0.00 C ATOM 301 C LEU A 21 2.804 -2.477 4.244 1.00 0.00 C ATOM 302 O LEU A 21 3.201 -2.201 5.356 1.00 0.00 O ATOM 303 CB LEU A 21 3.334 -1.788 1.873 1.00 0.00 C ATOM 304 CG LEU A 21 3.930 -0.374 1.942 1.00 0.00 C ATOM 305 CD1 LEU A 21 3.105 0.480 2.898 1.00 0.00 C ATOM 306 CD2 LEU A 21 5.387 -0.422 2.419 1.00 0.00 C ATOM 0 H LEU A 21 3.305 -4.133 1.615 1.00 0.00 H new ATOM 0 HA LEU A 21 4.760 -2.370 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.649 -2.271 0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.246 -1.724 1.845 1.00 0.00 H new ATOM 0 HG LEU A 21 3.907 0.064 0.944 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.528 1.483 2.947 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.077 0.537 2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.119 0.031 3.891 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.790 0.590 2.461 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.430 -0.871 3.411 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.978 -1.019 1.724 1.00 0.00 H new ATOM 318 N LEU A 22 1.542 -2.684 4.005 1.00 0.00 N ATOM 319 CA LEU A 22 0.541 -2.570 5.100 1.00 0.00 C ATOM 320 C LEU A 22 1.040 -3.312 6.326 1.00 0.00 C ATOM 321 O LEU A 22 1.139 -2.773 7.411 1.00 0.00 O ATOM 322 CB LEU A 22 -0.690 -3.292 4.553 1.00 0.00 C ATOM 323 CG LEU A 22 -1.292 -2.484 3.420 1.00 0.00 C ATOM 324 CD1 LEU A 22 -2.629 -3.101 3.012 1.00 0.00 C ATOM 325 CD2 LEU A 22 -1.509 -1.062 3.906 1.00 0.00 C ATOM 0 H LEU A 22 1.158 -2.929 3.093 1.00 0.00 H new ATOM 0 HA LEU A 22 0.346 -1.536 5.385 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.414 -4.285 4.198 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.425 -3.430 5.346 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.624 -2.484 2.559 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.064 -2.522 2.197 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.470 -4.128 2.683 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.308 -3.094 3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.942 -0.465 3.103 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.187 -1.069 4.759 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.554 -0.630 4.205 1.00 0.00 H new ATOM 337 N GLU A 23 1.346 -4.556 6.148 1.00 0.00 N ATOM 338 CA GLU A 23 1.836 -5.368 7.289 1.00 0.00 C ATOM 339 C GLU A 23 3.045 -4.684 7.938 1.00 0.00 C ATOM 340 O GLU A 23 3.158 -4.629 9.146 1.00 0.00 O ATOM 341 CB GLU A 23 2.241 -6.697 6.669 1.00 0.00 C ATOM 342 CG GLU A 23 2.468 -7.731 7.774 1.00 0.00 C ATOM 343 CD GLU A 23 3.929 -8.182 7.763 1.00 0.00 C ATOM 344 OE1 GLU A 23 4.539 -8.119 6.709 1.00 0.00 O ATOM 345 OE2 GLU A 23 4.412 -8.586 8.808 1.00 0.00 O ATOM 0 H GLU A 23 1.279 -5.051 5.259 1.00 0.00 H new ATOM 0 HA GLU A 23 1.085 -5.492 8.069 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.464 -7.043 5.987 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.150 -6.573 6.080 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.217 -7.302 8.744 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.811 -8.588 7.624 1.00 0.00 H new ATOM 352 N GLN A 24 3.947 -4.153 7.150 1.00 0.00 N ATOM 353 CA GLN A 24 5.131 -3.468 7.743 1.00 0.00 C ATOM 354 C GLN A 24 4.665 -2.230 8.506 1.00 0.00 C ATOM 355 O GLN A 24 5.130 -1.944 9.590 1.00 0.00 O ATOM 356 CB GLN A 24 6.015 -3.070 6.558 1.00 0.00 C ATOM 357 CG GLN A 24 7.315 -2.438 7.075 1.00 0.00 C ATOM 358 CD GLN A 24 8.177 -3.507 7.754 1.00 0.00 C ATOM 359 OE1 GLN A 24 7.823 -4.017 8.799 1.00 0.00 O ATOM 360 NE2 GLN A 24 9.304 -3.868 7.200 1.00 0.00 N ATOM 0 H GLN A 24 3.914 -4.165 6.131 1.00 0.00 H new ATOM 0 HA GLN A 24 5.674 -4.104 8.442 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.241 -3.946 5.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 5.486 -2.365 5.917 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.864 -1.986 6.249 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.086 -1.640 7.781 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.601 -3.440 6.323 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.886 -4.578 7.644 1.00 0.00 H new ATOM 369 N LEU A 25 3.732 -1.504 7.952 1.00 0.00 N ATOM 370 CA LEU A 25 3.215 -0.302 8.639 1.00 0.00 C ATOM 371 C LEU A 25 2.369 -0.737 9.831 1.00 0.00 C ATOM 372 O LEU A 25 2.105 0.041 10.724 1.00 0.00 O ATOM 373 CB LEU A 25 2.367 0.407 7.586 1.00 0.00 C ATOM 374 CG LEU A 25 3.193 0.648 6.313 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.595 1.811 5.524 1.00 0.00 C ATOM 376 CD2 LEU A 25 4.648 0.970 6.673 1.00 0.00 C ATOM 0 H LEU A 25 3.307 -1.700 7.046 1.00 0.00 H new ATOM 0 HA LEU A 25 3.998 0.351 9.023 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.489 -0.195 7.350 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.006 1.357 7.979 1.00 0.00 H new ATOM 0 HG LEU A 25 3.171 -0.257 5.706 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.183 1.979 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.568 1.573 5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.607 2.712 6.138 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.220 1.138 5.760 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.680 1.867 7.292 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.080 0.134 7.223 1.00 0.00 H new ATOM 388 N ASP A 26 1.940 -1.985 9.830 1.00 0.00 N ATOM 389 CA ASP A 26 1.100 -2.536 10.941 1.00 0.00 C ATOM 390 C ASP A 26 -0.368 -2.157 10.733 1.00 0.00 C ATOM 391 O ASP A 26 -1.122 -1.999 11.673 1.00 0.00 O ATOM 392 CB ASP A 26 1.654 -1.919 12.224 1.00 0.00 C ATOM 393 CG ASP A 26 1.203 -2.729 13.442 1.00 0.00 C ATOM 394 OD1 ASP A 26 1.916 -3.646 13.816 1.00 0.00 O ATOM 395 OD2 ASP A 26 0.158 -2.413 13.987 1.00 0.00 O ATOM 0 H ASP A 26 2.144 -2.654 9.088 1.00 0.00 H new ATOM 0 HA ASP A 26 1.138 -3.625 10.981 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.743 -1.890 12.181 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.311 -0.888 12.317 1.00 0.00 H new ATOM 475 N ALA A 32 -9.987 -1.959 2.369 1.00 0.00 N ATOM 476 CA ALA A 32 -9.431 -0.666 1.883 1.00 0.00 C ATOM 477 C ALA A 32 -8.830 -0.820 0.482 1.00 0.00 C ATOM 478 O ALA A 32 -8.537 -1.908 0.029 1.00 0.00 O ATOM 479 CB ALA A 32 -8.324 -0.315 2.882 1.00 0.00 C ATOM 0 HA ALA A 32 -10.201 0.102 1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.861 0.629 2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.751 -0.221 3.880 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.571 -1.103 2.883 1.00 0.00 H new ATOM 485 N ALA A 33 -8.611 0.277 -0.183 1.00 0.00 N ATOM 486 CA ALA A 33 -7.983 0.239 -1.535 1.00 0.00 C ATOM 487 C ALA A 33 -6.911 1.325 -1.566 1.00 0.00 C ATOM 488 O ALA A 33 -6.909 2.202 -0.730 1.00 0.00 O ATOM 489 CB ALA A 33 -9.107 0.524 -2.531 1.00 0.00 C ATOM 0 H ALA A 33 -8.842 1.211 0.155 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.514 -0.715 -1.777 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.707 0.510 -3.545 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.880 -0.238 -2.435 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.536 1.504 -2.324 1.00 0.00 H new ATOM 495 N LEU A 34 -5.972 1.275 -2.466 1.00 0.00 N ATOM 496 CA LEU A 34 -4.916 2.324 -2.424 1.00 0.00 C ATOM 497 C LEU A 34 -4.368 2.664 -3.818 1.00 0.00 C ATOM 498 O LEU A 34 -4.502 1.904 -4.755 1.00 0.00 O ATOM 499 CB LEU A 34 -3.840 1.708 -1.508 1.00 0.00 C ATOM 500 CG LEU A 34 -2.455 1.704 -2.178 1.00 0.00 C ATOM 501 CD1 LEU A 34 -1.385 1.376 -1.135 1.00 0.00 C ATOM 502 CD2 LEU A 34 -2.418 0.642 -3.280 1.00 0.00 C ATOM 0 H LEU A 34 -5.888 0.579 -3.207 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.290 3.279 -2.055 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.791 2.270 -0.575 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.122 0.687 -1.251 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.263 2.687 -2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.404 1.373 -1.609 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.404 2.127 -0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.584 0.394 -0.706 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.436 0.642 -3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.612 -0.339 -2.847 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.180 0.866 -4.027 1.00 0.00 H new ATOM 514 N ALA A 35 -3.724 3.802 -3.940 1.00 0.00 N ATOM 515 CA ALA A 35 -3.133 4.191 -5.255 1.00 0.00 C ATOM 516 C ALA A 35 -1.657 4.514 -5.063 1.00 0.00 C ATOM 517 O ALA A 35 -1.301 5.458 -4.387 1.00 0.00 O ATOM 518 CB ALA A 35 -3.896 5.435 -5.715 1.00 0.00 C ATOM 0 H ALA A 35 -3.584 4.475 -3.186 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.211 3.392 -5.993 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.505 5.767 -6.677 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -4.955 5.196 -5.817 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.773 6.230 -4.980 1.00 0.00 H new ATOM 524 N ILE A 36 -0.792 3.737 -5.643 1.00 0.00 N ATOM 525 CA ILE A 36 0.660 4.006 -5.473 1.00 0.00 C ATOM 526 C ILE A 36 1.232 4.636 -6.742 1.00 0.00 C ATOM 527 O ILE A 36 0.948 4.214 -7.836 1.00 0.00 O ATOM 528 CB ILE A 36 1.280 2.635 -5.220 1.00 0.00 C ATOM 529 CG1 ILE A 36 0.683 2.059 -3.936 1.00 0.00 C ATOM 530 CG2 ILE A 36 2.798 2.780 -5.073 1.00 0.00 C ATOM 531 CD1 ILE A 36 1.441 0.795 -3.528 1.00 0.00 C ATOM 0 H ILE A 36 -1.024 2.932 -6.224 1.00 0.00 H new ATOM 0 HA ILE A 36 0.865 4.702 -4.660 1.00 0.00 H new ATOM 0 HB ILE A 36 1.070 1.967 -6.055 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.736 2.799 -3.137 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.371 1.828 -4.087 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.241 1.801 -4.892 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.213 3.203 -5.988 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.021 3.440 -4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.009 0.391 -2.612 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.365 0.053 -4.323 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.490 1.039 -3.358 1.00 0.00 H new ATOM 543 N ASN A 37 2.036 5.643 -6.606 1.00 0.00 N ATOM 544 CA ASN A 37 2.626 6.289 -7.812 1.00 0.00 C ATOM 545 C ASN A 37 1.551 6.554 -8.881 1.00 0.00 C ATOM 546 O ASN A 37 1.786 6.371 -10.053 1.00 0.00 O ATOM 547 CB ASN A 37 3.669 5.294 -8.323 1.00 0.00 C ATOM 548 CG ASN A 37 4.762 5.122 -7.265 1.00 0.00 C ATOM 549 OD1 ASN A 37 5.210 6.172 -6.628 1.00 0.00 O flip ATOM 550 ND2 ASN A 37 5.212 4.020 -7.015 1.00 0.00 N flip ATOM 0 H ASN A 37 2.314 6.051 -5.713 1.00 0.00 H new ATOM 0 HA ASN A 37 3.065 7.259 -7.579 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.199 4.334 -8.537 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.103 5.651 -9.257 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.862 3.201 -7.512 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.939 3.915 -6.308 1.00 0.00 H new ATOM 557 N GLN A 38 0.389 7.004 -8.469 1.00 0.00 N ATOM 558 CA GLN A 38 -0.729 7.327 -9.429 1.00 0.00 C ATOM 559 C GLN A 38 -1.414 6.074 -9.993 1.00 0.00 C ATOM 560 O GLN A 38 -2.355 6.181 -10.756 1.00 0.00 O ATOM 561 CB GLN A 38 -0.107 8.201 -10.539 1.00 0.00 C ATOM 562 CG GLN A 38 0.295 7.367 -11.769 1.00 0.00 C ATOM 563 CD GLN A 38 -0.637 7.686 -12.939 1.00 0.00 C ATOM 564 OE1 GLN A 38 -1.340 8.677 -12.919 1.00 0.00 O ATOM 565 NE2 GLN A 38 -0.665 6.883 -13.970 1.00 0.00 N ATOM 0 H GLN A 38 0.159 7.166 -7.489 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.529 7.859 -8.913 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -0.820 8.969 -10.839 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.770 8.716 -10.147 1.00 0.00 H new ATOM 0 HG2 GLN A 38 1.327 7.583 -12.045 1.00 0.00 H new ATOM 0 HG3 GLN A 38 0.245 6.304 -11.531 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -0.074 6.052 -13.985 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.278 7.088 -14.759 1.00 0.00 H new ATOM 574 N GLN A 39 -0.996 4.896 -9.620 1.00 0.00 N ATOM 575 CA GLN A 39 -1.696 3.694 -10.150 1.00 0.00 C ATOM 576 C GLN A 39 -2.580 3.083 -9.065 1.00 0.00 C ATOM 577 O GLN A 39 -2.109 2.503 -8.108 1.00 0.00 O ATOM 578 CB GLN A 39 -0.617 2.695 -10.598 1.00 0.00 C ATOM 579 CG GLN A 39 0.359 2.398 -9.460 1.00 0.00 C ATOM 580 CD GLN A 39 0.819 0.940 -9.544 1.00 0.00 C ATOM 581 OE1 GLN A 39 0.062 0.069 -9.920 1.00 0.00 O ATOM 582 NE2 GLN A 39 2.039 0.636 -9.202 1.00 0.00 N ATOM 0 H GLN A 39 -0.218 4.716 -8.986 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.339 3.957 -10.990 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.088 1.769 -10.929 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.074 3.099 -11.452 1.00 0.00 H new ATOM 0 HG2 GLN A 39 1.219 3.065 -9.522 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.120 2.584 -8.499 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.677 1.366 -8.886 1.00 0.00 H new ATOM 0 HE22 GLN A 39 2.356 -0.332 -9.251 1.00 0.00 H new ATOM 591 N ILE A 40 -3.866 3.197 -9.210 1.00 0.00 N ATOM 592 CA ILE A 40 -4.765 2.603 -8.185 1.00 0.00 C ATOM 593 C ILE A 40 -4.760 1.084 -8.354 1.00 0.00 C ATOM 594 O ILE A 40 -5.171 0.561 -9.371 1.00 0.00 O ATOM 595 CB ILE A 40 -6.157 3.171 -8.473 1.00 0.00 C ATOM 596 CG1 ILE A 40 -6.273 4.579 -7.874 1.00 0.00 C ATOM 597 CG2 ILE A 40 -7.218 2.259 -7.845 1.00 0.00 C ATOM 598 CD1 ILE A 40 -5.622 5.598 -8.814 1.00 0.00 C ATOM 0 H ILE A 40 -4.332 3.670 -9.984 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.454 2.833 -7.166 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.312 3.224 -9.551 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -7.322 4.833 -7.718 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -5.789 4.610 -6.898 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.210 2.661 -8.049 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.137 1.259 -8.272 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.062 2.207 -6.768 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.707 6.596 -8.384 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.569 5.349 -8.948 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.126 5.575 -9.780 1.00 0.00 H new ATOM 610 N VAL A 41 -4.285 0.371 -7.372 1.00 0.00 N ATOM 611 CA VAL A 41 -4.245 -1.112 -7.492 1.00 0.00 C ATOM 612 C VAL A 41 -5.369 -1.734 -6.716 1.00 0.00 C ATOM 613 O VAL A 41 -5.796 -1.207 -5.708 1.00 0.00 O ATOM 614 CB VAL A 41 -2.944 -1.547 -6.853 1.00 0.00 C ATOM 615 CG1 VAL A 41 -2.771 -3.053 -7.050 1.00 0.00 C ATOM 616 CG2 VAL A 41 -1.794 -0.800 -7.511 1.00 0.00 C ATOM 0 H VAL A 41 -3.924 0.749 -6.496 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.331 -1.413 -8.536 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.954 -1.323 -5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.836 -3.375 -6.592 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.603 -3.579 -6.583 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.751 -3.281 -8.116 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.853 -1.108 -7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.774 -1.029 -8.577 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.930 0.273 -7.373 1.00 0.00 H new ATOM 626 N PRO A 42 -5.797 -2.858 -7.180 1.00 0.00 N ATOM 627 CA PRO A 42 -6.849 -3.554 -6.474 1.00 0.00 C ATOM 628 C PRO A 42 -6.282 -4.352 -5.315 1.00 0.00 C ATOM 629 O PRO A 42 -5.385 -5.159 -5.454 1.00 0.00 O ATOM 630 CB PRO A 42 -7.458 -4.445 -7.516 1.00 0.00 C ATOM 631 CG PRO A 42 -6.412 -4.646 -8.568 1.00 0.00 C ATOM 632 CD PRO A 42 -5.364 -3.577 -8.387 1.00 0.00 C ATOM 0 HA PRO A 42 -7.583 -2.880 -6.032 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -7.760 -5.398 -7.083 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.353 -3.990 -7.941 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -5.966 -5.637 -8.479 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -6.854 -4.583 -9.563 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.371 -4.008 -8.260 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -5.316 -2.914 -9.251 1.00 0.00 H new ATOM 640 N ARG A 43 -6.830 -4.098 -4.181 1.00 0.00 N ATOM 641 CA ARG A 43 -6.414 -4.782 -2.916 1.00 0.00 C ATOM 642 C ARG A 43 -5.801 -6.152 -3.181 1.00 0.00 C ATOM 643 O ARG A 43 -4.705 -6.457 -2.756 1.00 0.00 O ATOM 644 CB ARG A 43 -7.710 -4.959 -2.114 1.00 0.00 C ATOM 645 CG ARG A 43 -8.892 -5.338 -3.026 1.00 0.00 C ATOM 646 CD ARG A 43 -10.208 -4.996 -2.317 1.00 0.00 C ATOM 647 NE ARG A 43 -11.093 -4.443 -3.380 1.00 0.00 N ATOM 648 CZ ARG A 43 -12.073 -3.640 -3.064 1.00 0.00 C ATOM 649 NH1 ARG A 43 -13.198 -4.125 -2.610 1.00 0.00 N ATOM 650 NH2 ARG A 43 -11.931 -2.350 -3.206 1.00 0.00 N ATOM 0 H ARG A 43 -7.581 -3.419 -4.058 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.657 -4.196 -2.395 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -7.569 -5.733 -1.359 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.940 -4.035 -1.584 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.824 -4.800 -3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -8.858 -6.402 -3.262 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -10.649 -5.881 -1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -10.049 -4.270 -1.520 1.00 0.00 H new ATOM 0 HE ARG A 43 -10.933 -4.692 -4.356 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -13.312 -5.133 -2.502 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -13.962 -3.496 -2.364 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -11.055 -1.970 -3.564 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.696 -1.722 -2.959 1.00 0.00 H new ATOM 664 N GLU A 44 -6.515 -6.972 -3.871 1.00 0.00 N ATOM 665 CA GLU A 44 -6.031 -8.337 -4.177 1.00 0.00 C ATOM 666 C GLU A 44 -4.545 -8.343 -4.558 1.00 0.00 C ATOM 667 O GLU A 44 -3.784 -9.173 -4.098 1.00 0.00 O ATOM 668 CB GLU A 44 -6.914 -8.729 -5.347 1.00 0.00 C ATOM 669 CG GLU A 44 -6.448 -10.060 -5.939 1.00 0.00 C ATOM 670 CD GLU A 44 -6.551 -11.153 -4.876 1.00 0.00 C ATOM 671 OE1 GLU A 44 -7.566 -11.203 -4.201 1.00 0.00 O ATOM 672 OE2 GLU A 44 -5.609 -11.919 -4.749 1.00 0.00 O ATOM 0 H GLU A 44 -7.437 -6.753 -4.247 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.093 -9.023 -3.332 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.950 -8.812 -5.018 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.883 -7.952 -6.111 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -7.059 -10.320 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.419 -9.974 -6.290 1.00 0.00 H new ATOM 679 N GLN A 45 -4.127 -7.446 -5.403 1.00 0.00 N ATOM 680 CA GLN A 45 -2.692 -7.429 -5.817 1.00 0.00 C ATOM 681 C GLN A 45 -1.769 -6.971 -4.683 1.00 0.00 C ATOM 682 O GLN A 45 -0.590 -7.245 -4.708 1.00 0.00 O ATOM 683 CB GLN A 45 -2.621 -6.470 -7.004 1.00 0.00 C ATOM 684 CG GLN A 45 -3.488 -7.011 -8.142 1.00 0.00 C ATOM 685 CD GLN A 45 -2.635 -7.894 -9.056 1.00 0.00 C ATOM 686 OE1 GLN A 45 -2.602 -9.098 -8.899 1.00 0.00 O ATOM 687 NE2 GLN A 45 -1.940 -7.340 -10.014 1.00 0.00 N ATOM 0 H GLN A 45 -4.711 -6.725 -5.826 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.351 -8.430 -6.080 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.966 -5.480 -6.707 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.589 -6.361 -7.337 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -4.321 -7.586 -7.737 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -3.916 -6.186 -8.711 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -1.968 -6.329 -10.145 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.369 -7.919 -10.630 1.00 0.00 H new ATOM 696 N TRP A 46 -2.272 -6.285 -3.693 1.00 0.00 N ATOM 697 CA TRP A 46 -1.397 -5.852 -2.580 1.00 0.00 C ATOM 698 C TRP A 46 -0.435 -6.978 -2.199 1.00 0.00 C ATOM 699 O TRP A 46 0.685 -6.744 -1.788 1.00 0.00 O ATOM 700 CB TRP A 46 -2.363 -5.566 -1.426 1.00 0.00 C ATOM 701 CG TRP A 46 -3.107 -4.289 -1.680 1.00 0.00 C ATOM 702 CD1 TRP A 46 -3.076 -3.580 -2.834 1.00 0.00 C ATOM 703 CD2 TRP A 46 -3.993 -3.563 -0.779 1.00 0.00 C ATOM 704 NE1 TRP A 46 -3.877 -2.460 -2.691 1.00 0.00 N ATOM 705 CE2 TRP A 46 -4.465 -2.406 -1.443 1.00 0.00 C ATOM 706 CE3 TRP A 46 -4.428 -3.792 0.539 1.00 0.00 C ATOM 707 CZ2 TRP A 46 -5.333 -1.508 -0.821 1.00 0.00 C ATOM 708 CZ3 TRP A 46 -5.303 -2.891 1.167 1.00 0.00 C ATOM 709 CH2 TRP A 46 -5.755 -1.751 0.486 1.00 0.00 C ATOM 0 H TRP A 46 -3.250 -6.009 -3.612 1.00 0.00 H new ATOM 0 HA TRP A 46 -0.788 -4.986 -2.838 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -3.067 -6.391 -1.318 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.811 -5.494 -0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.518 -3.845 -3.720 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -4.016 -1.760 -3.419 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -4.087 -4.667 1.072 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -5.676 -0.630 -1.348 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -5.630 -3.077 2.180 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -6.429 -1.062 0.973 1.00 0.00 H new ATOM 720 N ALA A 47 -0.868 -8.195 -2.325 1.00 0.00 N ATOM 721 CA ALA A 47 0.006 -9.348 -1.968 1.00 0.00 C ATOM 722 C ALA A 47 0.972 -9.681 -3.110 1.00 0.00 C ATOM 723 O ALA A 47 1.945 -10.388 -2.932 1.00 0.00 O ATOM 724 CB ALA A 47 -0.969 -10.488 -1.752 1.00 0.00 C ATOM 0 H ALA A 47 -1.797 -8.447 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 47 0.627 -9.145 -1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.420 -11.390 -1.483 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.659 -10.230 -0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.531 -10.665 -2.669 1.00 0.00 H new ATOM 730 N GLN A 48 0.713 -9.172 -4.277 1.00 0.00 N ATOM 731 CA GLN A 48 1.610 -9.441 -5.430 1.00 0.00 C ATOM 732 C GLN A 48 2.086 -8.103 -5.993 1.00 0.00 C ATOM 733 O GLN A 48 2.607 -8.016 -7.088 1.00 0.00 O ATOM 734 CB GLN A 48 0.740 -10.192 -6.442 1.00 0.00 C ATOM 735 CG GLN A 48 0.197 -11.472 -5.798 1.00 0.00 C ATOM 736 CD GLN A 48 0.599 -12.686 -6.641 1.00 0.00 C ATOM 737 OE1 GLN A 48 -0.007 -12.962 -7.658 1.00 0.00 O ATOM 738 NE2 GLN A 48 1.600 -13.428 -6.259 1.00 0.00 N ATOM 0 H GLN A 48 -0.088 -8.576 -4.484 1.00 0.00 H new ATOM 0 HA GLN A 48 2.494 -10.023 -5.170 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -0.085 -9.559 -6.769 1.00 0.00 H new ATOM 0 HB3 GLN A 48 1.325 -10.438 -7.329 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.588 -11.575 -4.786 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -0.889 -11.417 -5.717 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.109 -13.197 -5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 48 1.874 -14.239 -6.813 1.00 0.00 H new ATOM 747 N HIS A 49 1.883 -7.054 -5.239 1.00 0.00 N ATOM 748 CA HIS A 49 2.283 -5.700 -5.690 1.00 0.00 C ATOM 749 C HIS A 49 3.513 -5.217 -4.916 1.00 0.00 C ATOM 750 O HIS A 49 3.409 -4.460 -3.974 1.00 0.00 O ATOM 751 CB HIS A 49 1.070 -4.841 -5.370 1.00 0.00 C ATOM 752 CG HIS A 49 1.234 -3.499 -6.022 1.00 0.00 C ATOM 753 ND1 HIS A 49 1.740 -2.313 -5.558 1.00 0.00 N flip ATOM 754 CD2 HIS A 49 0.865 -3.266 -7.337 1.00 0.00 C flip ATOM 755 CE1 HIS A 49 1.686 -1.355 -6.566 1.00 0.00 C flip ATOM 756 NE2 HIS A 49 1.151 -1.982 -7.616 1.00 0.00 N flip ATOM 0 H HIS A 49 1.450 -7.085 -4.316 1.00 0.00 H new ATOM 0 HA HIS A 49 2.556 -5.666 -6.745 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.161 -5.325 -5.728 1.00 0.00 H new ATOM 0 HB3 HIS A 49 0.965 -4.725 -4.291 1.00 0.00 H new ATOM 0 HD2 HIS A 49 0.428 -3.984 -8.014 1.00 0.00 H new ATOM 0 HE1 HIS A 49 2.008 -0.326 -6.511 1.00 0.00 H new ATOM 0 HE2 HIS A 49 0.980 -1.541 -8.520 1.00 0.00 H new ATOM 764 N ILE A 50 4.669 -5.664 -5.319 1.00 0.00 N ATOM 765 CA ILE A 50 5.942 -5.282 -4.644 1.00 0.00 C ATOM 766 C ILE A 50 6.099 -3.768 -4.532 1.00 0.00 C ATOM 767 O ILE A 50 5.945 -3.029 -5.484 1.00 0.00 O ATOM 768 CB ILE A 50 7.030 -5.858 -5.534 1.00 0.00 C ATOM 769 CG1 ILE A 50 6.946 -7.381 -5.476 1.00 0.00 C ATOM 770 CG2 ILE A 50 8.397 -5.392 -5.028 1.00 0.00 C ATOM 771 CD1 ILE A 50 7.441 -7.864 -4.112 1.00 0.00 C ATOM 0 H ILE A 50 4.788 -6.296 -6.111 1.00 0.00 H new ATOM 0 HA ILE A 50 5.979 -5.659 -3.622 1.00 0.00 H new ATOM 0 HB ILE A 50 6.899 -5.520 -6.562 1.00 0.00 H new ATOM 0 HG12 ILE A 50 5.918 -7.706 -5.639 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.549 -7.820 -6.271 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.180 -5.804 -5.665 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.443 -4.303 -5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.543 -5.737 -4.004 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.382 -8.952 -4.068 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.475 -7.550 -3.968 1.00 0.00 H new ATOM 0 HD13 ILE A 50 6.819 -7.435 -3.326 1.00 0.00 H new ATOM 783 N VAL A 51 6.403 -3.318 -3.353 1.00 0.00 N ATOM 784 CA VAL A 51 6.583 -1.864 -3.104 1.00 0.00 C ATOM 785 C VAL A 51 8.039 -1.469 -3.379 1.00 0.00 C ATOM 786 O VAL A 51 8.954 -2.241 -3.165 1.00 0.00 O ATOM 787 CB VAL A 51 6.216 -1.719 -1.631 1.00 0.00 C ATOM 788 CG1 VAL A 51 6.165 -0.258 -1.247 1.00 0.00 C ATOM 789 CG2 VAL A 51 4.838 -2.337 -1.405 1.00 0.00 C ATOM 0 H VAL A 51 6.538 -3.909 -2.532 1.00 0.00 H new ATOM 0 HA VAL A 51 5.978 -1.220 -3.742 1.00 0.00 H new ATOM 0 HB VAL A 51 6.967 -2.223 -1.022 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.902 -0.168 -0.193 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.140 0.197 -1.418 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.416 0.251 -1.853 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.563 -2.240 -0.355 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.102 -1.821 -2.022 1.00 0.00 H new ATOM 0 HG23 VAL A 51 4.863 -3.392 -1.677 1.00 0.00 H new ATOM 799 N GLN A 52 8.258 -0.292 -3.896 1.00 0.00 N ATOM 800 CA GLN A 52 9.650 0.129 -4.238 1.00 0.00 C ATOM 801 C GLN A 52 10.205 1.196 -3.298 1.00 0.00 C ATOM 802 O GLN A 52 9.524 2.117 -2.907 1.00 0.00 O ATOM 803 CB GLN A 52 9.525 0.747 -5.620 1.00 0.00 C ATOM 804 CG GLN A 52 9.122 -0.323 -6.636 1.00 0.00 C ATOM 805 CD GLN A 52 7.624 -0.216 -6.929 1.00 0.00 C ATOM 806 OE1 GLN A 52 7.029 0.826 -6.735 1.00 0.00 O ATOM 807 NE2 GLN A 52 6.985 -1.260 -7.386 1.00 0.00 N ATOM 0 H GLN A 52 7.535 0.398 -4.097 1.00 0.00 H new ATOM 0 HA GLN A 52 10.324 -0.725 -4.171 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.782 1.544 -5.605 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.473 1.200 -5.912 1.00 0.00 H new ATOM 0 HG2 GLN A 52 9.692 -0.198 -7.556 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.357 -1.314 -6.248 1.00 0.00 H new ATOM 0 HE21 GLN A 52 7.486 -2.134 -7.548 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.985 -1.201 -7.581 1.00 0.00 H new ATOM 816 N ASP A 53 11.464 1.100 -2.985 1.00 0.00 N ATOM 817 CA ASP A 53 12.106 2.125 -2.131 1.00 0.00 C ATOM 818 C ASP A 53 11.688 3.513 -2.590 1.00 0.00 C ATOM 819 O ASP A 53 12.156 4.030 -3.585 1.00 0.00 O ATOM 820 CB ASP A 53 13.584 1.926 -2.342 1.00 0.00 C ATOM 821 CG ASP A 53 13.943 2.194 -3.804 1.00 0.00 C ATOM 822 OD1 ASP A 53 13.677 1.331 -4.627 1.00 0.00 O ATOM 823 OD2 ASP A 53 14.478 3.256 -4.079 1.00 0.00 O ATOM 0 H ASP A 53 12.080 0.346 -3.289 1.00 0.00 H new ATOM 0 HA ASP A 53 11.825 2.034 -1.082 1.00 0.00 H new ATOM 0 HB2 ASP A 53 14.146 2.596 -1.692 1.00 0.00 H new ATOM 0 HB3 ASP A 53 13.865 0.908 -2.070 1.00 0.00 H new ATOM 828 N GLY A 54 10.784 4.095 -1.883 1.00 0.00 N ATOM 829 CA GLY A 54 10.272 5.439 -2.261 1.00 0.00 C ATOM 830 C GLY A 54 8.837 5.260 -2.739 1.00 0.00 C ATOM 831 O GLY A 54 8.251 6.130 -3.353 1.00 0.00 O ATOM 0 H GLY A 54 10.365 3.697 -1.043 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.311 6.118 -1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.887 5.877 -3.047 1.00 0.00 H new ATOM 835 N ASP A 55 8.287 4.109 -2.476 1.00 0.00 N ATOM 836 CA ASP A 55 6.896 3.806 -2.920 1.00 0.00 C ATOM 837 C ASP A 55 5.869 4.819 -2.393 1.00 0.00 C ATOM 838 O ASP A 55 5.765 5.054 -1.211 1.00 0.00 O ATOM 839 CB ASP A 55 6.600 2.437 -2.333 1.00 0.00 C ATOM 840 CG ASP A 55 5.088 2.185 -2.355 1.00 0.00 C ATOM 841 OD1 ASP A 55 4.418 2.643 -1.443 1.00 0.00 O ATOM 842 OD2 ASP A 55 4.626 1.539 -3.280 1.00 0.00 O ATOM 0 H ASP A 55 8.747 3.355 -1.966 1.00 0.00 H new ATOM 0 HA ASP A 55 6.823 3.847 -4.007 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.116 1.666 -2.905 1.00 0.00 H new ATOM 0 HB3 ASP A 55 6.974 2.380 -1.311 1.00 0.00 H new ATOM 847 N GLN A 56 5.067 5.368 -3.260 1.00 0.00 N ATOM 848 CA GLN A 56 4.005 6.315 -2.806 1.00 0.00 C ATOM 849 C GLN A 56 2.684 5.562 -2.662 1.00 0.00 C ATOM 850 O GLN A 56 2.451 4.583 -3.328 1.00 0.00 O ATOM 851 CB GLN A 56 3.915 7.360 -3.920 1.00 0.00 C ATOM 852 CG GLN A 56 2.554 8.054 -3.861 1.00 0.00 C ATOM 853 CD GLN A 56 2.741 9.570 -3.944 1.00 0.00 C ATOM 854 OE1 GLN A 56 2.350 10.317 -2.949 1.00 0.00 O flip ATOM 855 NE2 GLN A 56 3.247 10.079 -4.924 1.00 0.00 N flip ATOM 0 H GLN A 56 5.099 5.203 -4.266 1.00 0.00 H new ATOM 0 HA GLN A 56 4.224 6.772 -1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.714 8.093 -3.810 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.050 6.884 -4.891 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.925 7.711 -4.682 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.042 7.792 -2.935 1.00 0.00 H new ATOM 0 HE21 GLN A 56 3.553 9.494 -5.702 1.00 0.00 H new ATOM 0 HE22 GLN A 56 3.366 11.091 -4.969 1.00 0.00 H new ATOM 864 N ILE A 57 1.818 5.995 -1.796 1.00 0.00 N ATOM 865 CA ILE A 57 0.538 5.264 -1.643 1.00 0.00 C ATOM 866 C ILE A 57 -0.650 6.205 -1.456 1.00 0.00 C ATOM 867 O ILE A 57 -0.564 7.228 -0.807 1.00 0.00 O ATOM 868 CB ILE A 57 0.716 4.439 -0.385 1.00 0.00 C ATOM 869 CG1 ILE A 57 1.717 3.313 -0.623 1.00 0.00 C ATOM 870 CG2 ILE A 57 -0.632 3.851 0.019 1.00 0.00 C ATOM 871 CD1 ILE A 57 1.847 2.499 0.660 1.00 0.00 C ATOM 0 H ILE A 57 1.938 6.811 -1.196 1.00 0.00 H new ATOM 0 HA ILE A 57 0.325 4.672 -2.533 1.00 0.00 H new ATOM 0 HB ILE A 57 1.097 5.078 0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 57 1.383 2.677 -1.443 1.00 0.00 H new ATOM 0 HG13 ILE A 57 2.685 3.722 -0.911 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.513 3.255 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.340 4.659 0.207 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.008 3.218 -0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.560 1.689 0.506 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.198 3.144 1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.876 2.082 0.926 1.00 0.00 H new ATOM 883 N LEU A 58 -1.777 5.805 -1.963 1.00 0.00 N ATOM 884 CA LEU A 58 -3.019 6.592 -1.770 1.00 0.00 C ATOM 885 C LEU A 58 -3.964 5.696 -0.971 1.00 0.00 C ATOM 886 O LEU A 58 -4.066 4.526 -1.250 1.00 0.00 O ATOM 887 CB LEU A 58 -3.556 6.881 -3.174 1.00 0.00 C ATOM 888 CG LEU A 58 -4.465 8.117 -3.160 1.00 0.00 C ATOM 889 CD1 LEU A 58 -5.381 8.085 -1.937 1.00 0.00 C ATOM 890 CD2 LEU A 58 -3.610 9.387 -3.123 1.00 0.00 C ATOM 0 H LEU A 58 -1.891 4.953 -2.511 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.885 7.534 -1.238 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -2.725 7.041 -3.861 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.112 6.018 -3.542 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.076 8.114 -4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -6.021 8.967 -1.939 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -5.999 7.188 -1.969 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -4.777 8.077 -1.030 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.259 10.263 -3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.992 9.383 -2.225 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.969 9.420 -4.004 1.00 0.00 H new ATOM 902 N LEU A 59 -4.614 6.190 0.047 1.00 0.00 N ATOM 903 CA LEU A 59 -5.495 5.279 0.840 1.00 0.00 C ATOM 904 C LEU A 59 -6.979 5.565 0.590 1.00 0.00 C ATOM 905 O LEU A 59 -7.459 6.666 0.781 1.00 0.00 O ATOM 906 CB LEU A 59 -5.128 5.537 2.305 1.00 0.00 C ATOM 907 CG LEU A 59 -5.977 4.652 3.229 1.00 0.00 C ATOM 908 CD1 LEU A 59 -7.345 5.299 3.439 1.00 0.00 C ATOM 909 CD2 LEU A 59 -6.163 3.262 2.610 1.00 0.00 C ATOM 0 H LEU A 59 -4.578 7.160 0.361 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.344 4.237 0.556 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.070 5.331 2.464 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.288 6.587 2.548 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.466 4.549 4.186 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.948 4.671 4.095 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -7.217 6.281 3.894 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -7.848 5.407 2.478 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -6.767 2.645 3.276 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.666 3.357 1.648 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.189 2.794 2.466 1.00 0.00 H new ATOM 921 N PHE A 60 -7.705 4.561 0.173 1.00 0.00 N ATOM 922 CA PHE A 60 -9.162 4.725 -0.092 1.00 0.00 C ATOM 923 C PHE A 60 -9.980 4.028 1.003 1.00 0.00 C ATOM 924 O PHE A 60 -9.641 2.947 1.445 1.00 0.00 O ATOM 925 CB PHE A 60 -9.401 4.021 -1.429 1.00 0.00 C ATOM 926 CG PHE A 60 -8.603 4.681 -2.531 1.00 0.00 C ATOM 927 CD1 PHE A 60 -8.253 6.033 -2.441 1.00 0.00 C ATOM 928 CD2 PHE A 60 -8.227 3.934 -3.654 1.00 0.00 C ATOM 929 CE1 PHE A 60 -7.524 6.637 -3.475 1.00 0.00 C ATOM 930 CE2 PHE A 60 -7.502 4.536 -4.687 1.00 0.00 C ATOM 931 CZ PHE A 60 -7.150 5.887 -4.599 1.00 0.00 C ATOM 0 H PHE A 60 -7.344 3.622 0.003 1.00 0.00 H new ATOM 0 HA PHE A 60 -9.457 5.774 -0.110 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -9.119 2.971 -1.348 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -10.462 4.048 -1.675 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -8.544 6.610 -1.576 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -8.498 2.891 -3.722 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -7.251 7.680 -3.406 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -7.214 3.958 -5.553 1.00 0.00 H new ATOM 0 HZ PHE A 60 -6.590 6.352 -5.397 1.00 0.00 H new