USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 417 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 12 CYS SG : rot 102:sc= -5.86! USER MOD Set 1.2: A 16 GLN : amide:sc= -10.9! C(o=-17!,f=-30!) USER MOD Single : A 2 GLN : amide:sc= -0.684 X(o=-0.68,f=-0.46) USER MOD Single : A 6 ASN : amide:sc= 0.0673 X(o=0.067,f=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 MET CE :methyl 160:sc= -4.29! (180deg=-6.45!) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 THR OG1 : rot 130:sc= 0.545 USER MOD Single : A 19 HIS : no HD1:sc= -1.61 K(o=-1.6,f=0.25) USER MOD Single : A 24 GLN : amide:sc= -0.791 K(o=-0.79,f=-3.9!) USER MOD Single : A 37 ASN : amide:sc= -2.54! C(o=-2.5!,f=-3.8!) USER MOD Single : A 38 GLN : amide:sc= -2.47! C(o=-2.5!,f=-5.6!) USER MOD Single : A 39 GLN : amide:sc= -0.0536 X(o=-0.054,f=0.39) USER MOD Single : A 45 GLN : amide:sc= -0.345 K(o=-0.35,f=-3.1!) USER MOD Single : A 48 GLN : amide:sc= -3.05! C(o=-3.1!,f=-3.5!) USER MOD Single : A 49 HIS : no HD1:sc= -6.32! C(o=-6.3!,f=-5.2!) USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= -3! C(o=-3!,f=-3.9!) USER MOD ----------------------------------------------------------------- ATOM 20 N GLN A 2 11.985 3.984 0.881 1.00 0.00 N ATOM 21 CA GLN A 2 11.006 4.842 1.578 1.00 0.00 C ATOM 22 C GLN A 2 9.742 4.958 0.763 1.00 0.00 C ATOM 23 O GLN A 2 9.710 4.669 -0.416 1.00 0.00 O ATOM 24 CB GLN A 2 11.700 6.178 1.710 1.00 0.00 C ATOM 25 CG GLN A 2 10.702 7.294 2.026 1.00 0.00 C ATOM 26 CD GLN A 2 11.317 8.238 3.063 1.00 0.00 C ATOM 27 OE1 GLN A 2 12.197 9.015 2.747 1.00 0.00 O ATOM 28 NE2 GLN A 2 10.893 8.196 4.296 1.00 0.00 N ATOM 0 HA GLN A 2 10.708 4.444 2.548 1.00 0.00 H new ATOM 0 HB2 GLN A 2 12.450 6.124 2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.227 6.410 0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 2 10.453 7.844 1.118 1.00 0.00 H new ATOM 0 HG3 GLN A 2 9.773 6.871 2.407 1.00 0.00 H new ATOM 0 HE21 GLN A 2 10.155 7.544 4.559 1.00 0.00 H new ATOM 0 HE22 GLN A 2 11.300 8.816 4.997 1.00 0.00 H new ATOM 37 N ILE A 3 8.679 5.298 1.401 1.00 0.00 N ATOM 38 CA ILE A 3 7.407 5.346 0.689 1.00 0.00 C ATOM 39 C ILE A 3 6.566 6.507 1.151 1.00 0.00 C ATOM 40 O ILE A 3 6.882 7.188 2.107 1.00 0.00 O ATOM 41 CB ILE A 3 6.739 4.038 1.085 1.00 0.00 C ATOM 42 CG1 ILE A 3 5.956 4.213 2.396 1.00 0.00 C ATOM 43 CG2 ILE A 3 7.829 2.989 1.285 1.00 0.00 C ATOM 44 CD1 ILE A 3 6.037 2.941 3.253 1.00 0.00 C ATOM 0 H ILE A 3 8.640 5.545 2.390 1.00 0.00 H new ATOM 0 HA ILE A 3 7.535 5.470 -0.386 1.00 0.00 H new ATOM 0 HB ILE A 3 6.044 3.729 0.304 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.357 5.059 2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.914 4.442 2.175 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.373 2.041 1.570 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.385 2.860 0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.509 3.316 2.072 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.476 3.088 4.176 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.614 2.102 2.700 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.079 2.729 3.492 1.00 0.00 H new ATOM 56 N LEU A 4 5.456 6.681 0.534 1.00 0.00 N ATOM 57 CA LEU A 4 4.555 7.728 1.004 1.00 0.00 C ATOM 58 C LEU A 4 3.214 7.089 1.293 1.00 0.00 C ATOM 59 O LEU A 4 2.480 6.717 0.403 1.00 0.00 O ATOM 60 CB LEU A 4 4.428 8.748 -0.121 1.00 0.00 C ATOM 61 CG LEU A 4 3.560 9.911 0.382 1.00 0.00 C ATOM 62 CD1 LEU A 4 2.103 9.472 0.344 1.00 0.00 C ATOM 63 CD2 LEU A 4 3.956 10.257 1.817 1.00 0.00 C ATOM 0 H LEU A 4 5.135 6.145 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 4 4.921 8.217 1.907 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.412 9.109 -0.419 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.977 8.289 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 4 3.703 10.790 -0.247 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.469 10.285 0.698 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.827 9.215 -0.679 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.969 8.601 0.986 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.341 11.082 2.175 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.804 9.387 2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.006 10.549 1.844 1.00 0.00 H new ATOM 75 N PHE A 5 2.889 6.960 2.533 1.00 0.00 N ATOM 76 CA PHE A 5 1.593 6.349 2.882 1.00 0.00 C ATOM 77 C PHE A 5 0.659 7.457 3.368 1.00 0.00 C ATOM 78 O PHE A 5 0.782 7.950 4.469 1.00 0.00 O ATOM 79 CB PHE A 5 1.932 5.360 3.994 1.00 0.00 C ATOM 80 CG PHE A 5 0.682 4.709 4.523 1.00 0.00 C ATOM 81 CD1 PHE A 5 0.100 3.636 3.835 1.00 0.00 C ATOM 82 CD2 PHE A 5 0.114 5.165 5.716 1.00 0.00 C ATOM 83 CE1 PHE A 5 -1.052 3.022 4.343 1.00 0.00 C ATOM 84 CE2 PHE A 5 -1.036 4.549 6.226 1.00 0.00 C ATOM 85 CZ PHE A 5 -1.619 3.477 5.540 1.00 0.00 C ATOM 0 H PHE A 5 3.464 7.251 3.324 1.00 0.00 H new ATOM 0 HA PHE A 5 1.092 5.847 2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.613 4.598 3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.450 5.877 4.802 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.539 3.283 2.914 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.562 5.993 6.245 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.503 2.197 3.811 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.473 4.901 7.149 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.505 3.001 5.933 1.00 0.00 H new ATOM 95 N ASN A 6 -0.256 7.871 2.540 1.00 0.00 N ATOM 96 CA ASN A 6 -1.183 8.962 2.937 1.00 0.00 C ATOM 97 C ASN A 6 -0.406 10.240 3.236 1.00 0.00 C ATOM 98 O ASN A 6 -0.471 10.808 4.310 1.00 0.00 O ATOM 99 CB ASN A 6 -1.935 8.453 4.165 1.00 0.00 C ATOM 100 CG ASN A 6 -3.238 9.237 4.314 1.00 0.00 C ATOM 101 OD1 ASN A 6 -4.258 8.844 3.786 1.00 0.00 O ATOM 102 ND2 ASN A 6 -3.249 10.337 5.016 1.00 0.00 N ATOM 0 H ASN A 6 -0.402 7.499 1.602 1.00 0.00 H new ATOM 0 HA ASN A 6 -1.881 9.212 2.138 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.146 7.389 4.062 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -1.321 8.571 5.058 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.115 10.866 5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.392 10.667 5.460 1.00 0.00 H new ATOM 109 N ASP A 7 0.329 10.670 2.263 1.00 0.00 N ATOM 110 CA ASP A 7 1.155 11.904 2.390 1.00 0.00 C ATOM 111 C ASP A 7 2.103 11.770 3.575 1.00 0.00 C ATOM 112 O ASP A 7 2.615 12.741 4.093 1.00 0.00 O ATOM 113 CB ASP A 7 0.200 13.073 2.585 1.00 0.00 C ATOM 114 CG ASP A 7 -1.092 12.848 1.795 1.00 0.00 C ATOM 115 OD1 ASP A 7 -1.939 12.114 2.278 1.00 0.00 O ATOM 116 OD2 ASP A 7 -1.215 13.419 0.725 1.00 0.00 O ATOM 0 H ASP A 7 0.398 10.209 1.356 1.00 0.00 H new ATOM 0 HA ASP A 7 1.762 12.065 1.499 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.030 13.189 3.644 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.676 13.998 2.259 1.00 0.00 H new ATOM 121 N GLN A 8 2.354 10.564 3.987 1.00 0.00 N ATOM 122 CA GLN A 8 3.291 10.345 5.121 1.00 0.00 C ATOM 123 C GLN A 8 4.500 9.557 4.622 1.00 0.00 C ATOM 124 O GLN A 8 4.369 8.492 4.068 1.00 0.00 O ATOM 125 CB GLN A 8 2.497 9.537 6.135 1.00 0.00 C ATOM 126 CG GLN A 8 1.157 10.230 6.381 1.00 0.00 C ATOM 127 CD GLN A 8 0.887 10.329 7.883 1.00 0.00 C ATOM 128 OE1 GLN A 8 1.139 11.349 8.491 1.00 0.00 O ATOM 129 NE2 GLN A 8 0.386 9.302 8.510 1.00 0.00 N ATOM 0 H GLN A 8 1.950 9.717 3.587 1.00 0.00 H new ATOM 0 HA GLN A 8 3.663 11.273 5.556 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.335 8.524 5.766 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.054 9.451 7.068 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.167 11.226 5.939 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.356 9.673 5.895 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.175 8.445 7.998 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.205 9.355 9.512 1.00 0.00 H new ATOM 138 N ALA A 9 5.675 10.078 4.788 1.00 0.00 N ATOM 139 CA ALA A 9 6.869 9.346 4.286 1.00 0.00 C ATOM 140 C ALA A 9 7.234 8.184 5.206 1.00 0.00 C ATOM 141 O ALA A 9 6.969 8.195 6.391 1.00 0.00 O ATOM 142 CB ALA A 9 7.984 10.379 4.250 1.00 0.00 C ATOM 0 H ALA A 9 5.864 10.970 5.245 1.00 0.00 H new ATOM 0 HA ALA A 9 6.687 8.907 3.305 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.901 9.913 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.704 11.194 3.582 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.148 10.772 5.253 1.00 0.00 H new ATOM 148 N MET A 10 7.813 7.165 4.641 1.00 0.00 N ATOM 149 CA MET A 10 8.176 5.951 5.449 1.00 0.00 C ATOM 150 C MET A 10 9.492 5.316 5.001 1.00 0.00 C ATOM 151 O MET A 10 10.122 5.738 4.056 1.00 0.00 O ATOM 152 CB MET A 10 7.093 4.956 5.090 1.00 0.00 C ATOM 153 CG MET A 10 6.718 4.085 6.280 1.00 0.00 C ATOM 154 SD MET A 10 5.505 4.949 7.303 1.00 0.00 S ATOM 155 CE MET A 10 4.139 4.895 6.114 1.00 0.00 C ATOM 0 H MET A 10 8.055 7.112 3.652 1.00 0.00 H new ATOM 0 HA MET A 10 8.271 6.212 6.503 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.211 5.489 4.736 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.435 4.325 4.270 1.00 0.00 H new ATOM 0 HG2 MET A 10 6.308 3.136 5.934 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.606 3.853 6.868 1.00 0.00 H new ATOM 0 HE1 MET A 10 3.195 5.046 6.637 1.00 0.00 H new ATOM 0 HE2 MET A 10 4.272 5.682 5.371 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.127 3.925 5.617 1.00 0.00 H new ATOM 165 N GLN A 11 9.848 4.229 5.635 1.00 0.00 N ATOM 166 CA GLN A 11 11.043 3.468 5.201 1.00 0.00 C ATOM 167 C GLN A 11 10.792 1.994 5.462 1.00 0.00 C ATOM 168 O GLN A 11 10.604 1.553 6.578 1.00 0.00 O ATOM 169 CB GLN A 11 12.271 3.920 5.979 1.00 0.00 C ATOM 170 CG GLN A 11 12.005 5.213 6.756 1.00 0.00 C ATOM 171 CD GLN A 11 13.197 5.508 7.676 1.00 0.00 C ATOM 172 OE1 GLN A 11 14.077 6.273 7.327 1.00 0.00 O ATOM 173 NE2 GLN A 11 13.265 4.931 8.845 1.00 0.00 N ATOM 0 H GLN A 11 9.356 3.839 6.438 1.00 0.00 H new ATOM 0 HA GLN A 11 11.223 3.643 4.140 1.00 0.00 H new ATOM 0 HB2 GLN A 11 12.572 3.134 6.672 1.00 0.00 H new ATOM 0 HB3 GLN A 11 13.102 4.074 5.290 1.00 0.00 H new ATOM 0 HG2 GLN A 11 11.852 6.041 6.064 1.00 0.00 H new ATOM 0 HG3 GLN A 11 11.093 5.116 7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 11 12.529 4.289 9.141 1.00 0.00 H new ATOM 0 HE22 GLN A 11 14.054 5.122 9.463 1.00 0.00 H new ATOM 182 N CYS A 12 10.765 1.250 4.421 1.00 0.00 N ATOM 183 CA CYS A 12 10.493 -0.216 4.532 1.00 0.00 C ATOM 184 C CYS A 12 11.429 -1.025 3.638 1.00 0.00 C ATOM 185 O CYS A 12 12.463 -0.562 3.199 1.00 0.00 O ATOM 186 CB CYS A 12 9.056 -0.374 4.048 1.00 0.00 C ATOM 187 SG CYS A 12 8.985 0.024 2.289 1.00 0.00 S ATOM 0 H CYS A 12 10.921 1.585 3.470 1.00 0.00 H new ATOM 0 HA CYS A 12 10.646 -0.577 5.549 1.00 0.00 H new ATOM 0 HB2 CYS A 12 8.711 -1.394 4.218 1.00 0.00 H new ATOM 0 HB3 CYS A 12 8.394 0.284 4.611 1.00 0.00 H new ATOM 0 HG CYS A 12 8.928 -1.075 1.597 1.00 0.00 H new ATOM 193 N ALA A 13 11.063 -2.246 3.383 1.00 0.00 N ATOM 194 CA ALA A 13 11.894 -3.126 2.534 1.00 0.00 C ATOM 195 C ALA A 13 11.615 -2.875 1.055 1.00 0.00 C ATOM 196 O ALA A 13 10.615 -3.312 0.525 1.00 0.00 O ATOM 197 CB ALA A 13 11.465 -4.542 2.912 1.00 0.00 C ATOM 0 H ALA A 13 10.207 -2.676 3.735 1.00 0.00 H new ATOM 0 HA ALA A 13 12.959 -2.952 2.687 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.035 -5.263 2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 11.652 -4.708 3.973 1.00 0.00 H new ATOM 0 HB3 ALA A 13 10.402 -4.667 2.707 1.00 0.00 H new ATOM 203 N ALA A 14 12.484 -2.189 0.367 1.00 0.00 N ATOM 204 CA ALA A 14 12.220 -1.967 -1.078 1.00 0.00 C ATOM 205 C ALA A 14 12.121 -3.311 -1.774 1.00 0.00 C ATOM 206 O ALA A 14 12.892 -4.216 -1.526 1.00 0.00 O ATOM 207 CB ALA A 14 13.399 -1.183 -1.630 1.00 0.00 C ATOM 0 H ALA A 14 13.345 -1.782 0.732 1.00 0.00 H new ATOM 0 HA ALA A 14 11.289 -1.422 -1.236 1.00 0.00 H new ATOM 0 HB1 ALA A 14 13.246 -0.997 -2.693 1.00 0.00 H new ATOM 0 HB2 ALA A 14 13.482 -0.232 -1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.315 -1.757 -1.490 1.00 0.00 H new ATOM 213 N GLY A 15 11.169 -3.447 -2.628 1.00 0.00 N ATOM 214 CA GLY A 15 10.986 -4.730 -3.334 1.00 0.00 C ATOM 215 C GLY A 15 9.939 -5.552 -2.584 1.00 0.00 C ATOM 216 O GLY A 15 9.575 -6.634 -2.991 1.00 0.00 O ATOM 0 H GLY A 15 10.499 -2.718 -2.873 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.665 -4.555 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 15 11.930 -5.273 -3.383 1.00 0.00 H new ATOM 220 N GLN A 16 9.438 -5.032 -1.489 1.00 0.00 N ATOM 221 CA GLN A 16 8.392 -5.766 -0.722 1.00 0.00 C ATOM 222 C GLN A 16 7.014 -5.304 -1.217 1.00 0.00 C ATOM 223 O GLN A 16 6.781 -4.124 -1.369 1.00 0.00 O ATOM 224 CB GLN A 16 8.631 -5.372 0.742 1.00 0.00 C ATOM 225 CG GLN A 16 7.704 -4.223 1.153 1.00 0.00 C ATOM 226 CD GLN A 16 8.169 -3.641 2.484 1.00 0.00 C ATOM 227 OE1 GLN A 16 8.882 -2.666 2.510 1.00 0.00 O ATOM 228 NE2 GLN A 16 7.803 -4.205 3.599 1.00 0.00 N ATOM 0 H GLN A 16 9.711 -4.131 -1.096 1.00 0.00 H new ATOM 0 HA GLN A 16 8.433 -6.849 -0.842 1.00 0.00 H new ATOM 0 HB2 GLN A 16 8.459 -6.233 1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.670 -5.074 0.878 1.00 0.00 H new ATOM 0 HG2 GLN A 16 7.706 -3.449 0.386 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.679 -4.583 1.240 1.00 0.00 H new ATOM 0 HE21 GLN A 16 7.201 -5.028 3.581 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.118 -3.824 4.491 1.00 0.00 H new ATOM 237 N THR A 17 6.110 -6.202 -1.501 1.00 0.00 N ATOM 238 CA THR A 17 4.787 -5.749 -2.017 1.00 0.00 C ATOM 239 C THR A 17 4.045 -4.883 -1.015 1.00 0.00 C ATOM 240 O THR A 17 4.585 -4.384 -0.053 1.00 0.00 O ATOM 241 CB THR A 17 3.908 -6.979 -2.237 1.00 0.00 C ATOM 242 OG1 THR A 17 3.320 -7.354 -1.000 1.00 0.00 O ATOM 243 CG2 THR A 17 4.695 -8.157 -2.772 1.00 0.00 C ATOM 0 H THR A 17 6.226 -7.210 -1.401 1.00 0.00 H new ATOM 0 HA THR A 17 4.974 -5.180 -2.928 1.00 0.00 H new ATOM 0 HB THR A 17 3.150 -6.715 -2.974 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.353 -7.465 -1.117 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.027 -9.007 -2.912 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.147 -7.889 -3.727 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.478 -8.424 -2.062 1.00 0.00 H new ATOM 251 N VAL A 18 2.776 -4.769 -1.259 1.00 0.00 N ATOM 252 CA VAL A 18 1.852 -4.007 -0.387 1.00 0.00 C ATOM 253 C VAL A 18 1.540 -4.857 0.804 1.00 0.00 C ATOM 254 O VAL A 18 1.776 -4.492 1.934 1.00 0.00 O ATOM 255 CB VAL A 18 0.631 -3.925 -1.225 1.00 0.00 C ATOM 256 CG1 VAL A 18 -0.458 -3.174 -0.488 1.00 0.00 C ATOM 257 CG2 VAL A 18 0.990 -3.252 -2.534 1.00 0.00 C ATOM 0 H VAL A 18 2.322 -5.194 -2.067 1.00 0.00 H new ATOM 0 HA VAL A 18 2.235 -3.043 -0.052 1.00 0.00 H new ATOM 0 HB VAL A 18 0.246 -4.923 -1.437 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.350 -3.120 -1.113 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.696 -3.695 0.439 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.114 -2.165 -0.259 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.103 -3.183 -3.163 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.372 -2.251 -2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.754 -3.837 -3.046 1.00 0.00 H new ATOM 267 N HIS A 19 1.068 -6.052 0.547 1.00 0.00 N ATOM 268 CA HIS A 19 0.825 -6.971 1.667 1.00 0.00 C ATOM 269 C HIS A 19 2.112 -6.947 2.471 1.00 0.00 C ATOM 270 O HIS A 19 2.141 -7.115 3.676 1.00 0.00 O ATOM 271 CB HIS A 19 0.637 -8.338 1.011 1.00 0.00 C ATOM 272 CG HIS A 19 0.237 -9.340 2.063 1.00 0.00 C ATOM 273 ND1 HIS A 19 -0.283 -10.586 1.749 1.00 0.00 N ATOM 274 CD2 HIS A 19 0.275 -9.288 3.437 1.00 0.00 C ATOM 275 CE1 HIS A 19 -0.534 -11.224 2.908 1.00 0.00 C ATOM 276 NE2 HIS A 19 -0.211 -10.477 3.965 1.00 0.00 N ATOM 0 H HIS A 19 0.848 -6.414 -0.381 1.00 0.00 H new ATOM 0 HA HIS A 19 -0.028 -6.728 2.301 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.128 -8.281 0.236 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.561 -8.652 0.525 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.629 -8.449 4.018 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -0.947 -12.220 2.974 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -0.302 -10.726 4.950 1.00 0.00 H new ATOM 284 N GLU A 20 3.184 -6.671 1.772 1.00 0.00 N ATOM 285 CA GLU A 20 4.506 -6.574 2.454 1.00 0.00 C ATOM 286 C GLU A 20 4.696 -5.169 3.013 1.00 0.00 C ATOM 287 O GLU A 20 5.234 -4.986 4.086 1.00 0.00 O ATOM 288 CB GLU A 20 5.554 -6.875 1.390 1.00 0.00 C ATOM 289 CG GLU A 20 5.425 -8.332 0.941 1.00 0.00 C ATOM 290 CD GLU A 20 5.723 -9.262 2.122 1.00 0.00 C ATOM 291 OE1 GLU A 20 6.832 -9.208 2.629 1.00 0.00 O ATOM 292 OE2 GLU A 20 4.839 -10.014 2.498 1.00 0.00 O ATOM 0 H GLU A 20 3.200 -6.510 0.765 1.00 0.00 H new ATOM 0 HA GLU A 20 4.585 -7.271 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.424 -6.208 0.538 1.00 0.00 H new ATOM 0 HB3 GLU A 20 6.553 -6.693 1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.420 -8.519 0.562 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.116 -8.534 0.123 1.00 0.00 H new ATOM 299 N LEU A 21 4.251 -4.174 2.296 1.00 0.00 N ATOM 300 CA LEU A 21 4.400 -2.785 2.803 1.00 0.00 C ATOM 301 C LEU A 21 3.432 -2.597 3.964 1.00 0.00 C ATOM 302 O LEU A 21 3.819 -2.317 5.077 1.00 0.00 O ATOM 303 CB LEU A 21 4.019 -1.902 1.613 1.00 0.00 C ATOM 304 CG LEU A 21 4.615 -0.497 1.756 1.00 0.00 C ATOM 305 CD1 LEU A 21 3.810 0.308 2.771 1.00 0.00 C ATOM 306 CD2 LEU A 21 6.064 -0.582 2.226 1.00 0.00 C ATOM 0 H LEU A 21 3.794 -4.263 1.388 1.00 0.00 H new ATOM 0 HA LEU A 21 5.400 -2.547 3.165 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.374 -2.359 0.689 1.00 0.00 H new ATOM 0 HB3 LEU A 21 2.934 -1.834 1.539 1.00 0.00 H new ATOM 0 HG LEU A 21 4.578 -0.006 0.784 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.239 1.305 2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.777 0.389 2.434 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.838 -0.194 3.738 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.475 0.423 2.323 1.00 0.00 H new ATOM 0 HD22 LEU A 21 6.104 -1.085 3.192 1.00 0.00 H new ATOM 0 HD23 LEU A 21 6.650 -1.145 1.499 1.00 0.00 H new ATOM 318 N LEU A 22 2.175 -2.791 3.708 1.00 0.00 N ATOM 319 CA LEU A 22 1.152 -2.663 4.778 1.00 0.00 C ATOM 320 C LEU A 22 1.591 -3.413 6.023 1.00 0.00 C ATOM 321 O LEU A 22 1.662 -2.874 7.107 1.00 0.00 O ATOM 322 CB LEU A 22 -0.062 -3.360 4.190 1.00 0.00 C ATOM 323 CG LEU A 22 -0.785 -2.411 3.259 1.00 0.00 C ATOM 324 CD1 LEU A 22 -1.894 -3.171 2.526 1.00 0.00 C ATOM 325 CD2 LEU A 22 -1.387 -1.303 4.109 1.00 0.00 C ATOM 0 H LEU A 22 1.805 -3.037 2.790 1.00 0.00 H new ATOM 0 HA LEU A 22 0.974 -1.626 5.065 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.245 -4.254 3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.731 -3.684 4.987 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.102 -1.991 2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.418 -2.491 1.854 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.457 -3.986 1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.598 -3.577 3.252 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.917 -0.599 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.084 -1.734 4.828 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.592 -0.781 4.642 1.00 0.00 H new ATOM 337 N GLU A 23 1.867 -4.667 5.864 1.00 0.00 N ATOM 338 CA GLU A 23 2.295 -5.488 7.029 1.00 0.00 C ATOM 339 C GLU A 23 3.559 -4.901 7.656 1.00 0.00 C ATOM 340 O GLU A 23 3.683 -4.826 8.863 1.00 0.00 O ATOM 341 CB GLU A 23 2.564 -6.867 6.447 1.00 0.00 C ATOM 342 CG GLU A 23 2.773 -7.872 7.580 1.00 0.00 C ATOM 343 CD GLU A 23 1.452 -8.584 7.886 1.00 0.00 C ATOM 344 OE1 GLU A 23 0.417 -8.056 7.514 1.00 0.00 O ATOM 345 OE2 GLU A 23 1.500 -9.643 8.487 1.00 0.00 O ATOM 0 H GLU A 23 1.816 -5.166 4.976 1.00 0.00 H new ATOM 0 HA GLU A 23 1.545 -5.518 7.820 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.727 -7.178 5.822 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.446 -6.837 5.807 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.533 -8.600 7.298 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.137 -7.360 8.471 1.00 0.00 H new ATOM 352 N GLN A 24 4.490 -4.461 6.851 1.00 0.00 N ATOM 353 CA GLN A 24 5.726 -3.858 7.419 1.00 0.00 C ATOM 354 C GLN A 24 5.347 -2.580 8.161 1.00 0.00 C ATOM 355 O GLN A 24 5.888 -2.267 9.202 1.00 0.00 O ATOM 356 CB GLN A 24 6.625 -3.556 6.221 1.00 0.00 C ATOM 357 CG GLN A 24 7.989 -3.070 6.713 1.00 0.00 C ATOM 358 CD GLN A 24 8.752 -4.235 7.350 1.00 0.00 C ATOM 359 OE1 GLN A 24 8.235 -5.331 7.459 1.00 0.00 O ATOM 360 NE2 GLN A 24 9.967 -4.042 7.782 1.00 0.00 N ATOM 0 H GLN A 24 4.447 -4.494 5.832 1.00 0.00 H new ATOM 0 HA GLN A 24 6.236 -4.513 8.125 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.745 -4.450 5.609 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.163 -2.797 5.589 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.561 -2.659 5.881 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.860 -2.267 7.439 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.401 -3.123 7.691 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.484 -4.810 8.211 1.00 0.00 H new ATOM 369 N LEU A 25 4.396 -1.853 7.643 1.00 0.00 N ATOM 370 CA LEU A 25 3.952 -0.619 8.326 1.00 0.00 C ATOM 371 C LEU A 25 3.169 -1.027 9.577 1.00 0.00 C ATOM 372 O LEU A 25 2.988 -0.243 10.485 1.00 0.00 O ATOM 373 CB LEU A 25 3.030 0.080 7.324 1.00 0.00 C ATOM 374 CG LEU A 25 3.805 0.505 6.069 1.00 0.00 C ATOM 375 CD1 LEU A 25 2.949 1.458 5.237 1.00 0.00 C ATOM 376 CD2 LEU A 25 5.106 1.209 6.457 1.00 0.00 C ATOM 0 H LEU A 25 3.909 -2.066 6.772 1.00 0.00 H new ATOM 0 HA LEU A 25 4.773 0.031 8.628 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.216 -0.589 7.044 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.577 0.955 7.790 1.00 0.00 H new ATOM 0 HG LEU A 25 4.042 -0.386 5.488 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.501 1.759 4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.028 0.956 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.707 2.340 5.829 1.00 0.00 H new ATOM 0 HD21 LEU A 25 5.643 1.504 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.878 2.095 7.049 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.726 0.531 7.043 1.00 0.00 H new ATOM 388 N ASP A 26 2.700 -2.265 9.598 1.00 0.00 N ATOM 389 CA ASP A 26 1.905 -2.811 10.745 1.00 0.00 C ATOM 390 C ASP A 26 0.424 -2.476 10.554 1.00 0.00 C ATOM 391 O ASP A 26 -0.316 -2.325 11.505 1.00 0.00 O ATOM 392 CB ASP A 26 2.449 -2.146 12.006 1.00 0.00 C ATOM 393 CG ASP A 26 1.974 -2.913 13.240 1.00 0.00 C ATOM 394 OD1 ASP A 26 2.281 -4.091 13.336 1.00 0.00 O ATOM 395 OD2 ASP A 26 1.314 -2.311 14.072 1.00 0.00 O ATOM 0 H ASP A 26 2.844 -2.933 8.841 1.00 0.00 H new ATOM 0 HA ASP A 26 1.991 -3.895 10.813 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.538 -2.125 11.976 1.00 0.00 H new ATOM 0 HB3 ASP A 26 2.111 -1.111 12.057 1.00 0.00 H new ATOM 475 N ALA A 32 -9.685 -2.713 2.526 1.00 0.00 N ATOM 476 CA ALA A 32 -9.089 -1.392 2.178 1.00 0.00 C ATOM 477 C ALA A 32 -8.568 -1.378 0.749 1.00 0.00 C ATOM 478 O ALA A 32 -8.355 -2.406 0.136 1.00 0.00 O ATOM 479 CB ALA A 32 -7.918 -1.216 3.146 1.00 0.00 C ATOM 0 HA ALA A 32 -9.829 -0.596 2.254 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -7.426 -0.263 2.952 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -8.288 -1.232 4.171 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -7.204 -2.028 3.005 1.00 0.00 H new ATOM 485 N ALA A 33 -8.330 -0.211 0.231 1.00 0.00 N ATOM 486 CA ALA A 33 -7.787 -0.093 -1.149 1.00 0.00 C ATOM 487 C ALA A 33 -6.686 0.958 -1.133 1.00 0.00 C ATOM 488 O ALA A 33 -6.633 1.780 -0.241 1.00 0.00 O ATOM 489 CB ALA A 33 -8.965 0.347 -2.018 1.00 0.00 C ATOM 0 H ALA A 33 -8.489 0.676 0.708 1.00 0.00 H new ATOM 0 HA ALA A 33 -7.361 -1.021 -1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -8.635 0.454 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.756 -0.401 -1.965 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -9.346 1.303 -1.658 1.00 0.00 H new ATOM 495 N LEU A 34 -5.785 0.937 -2.069 1.00 0.00 N ATOM 496 CA LEU A 34 -4.696 1.945 -2.017 1.00 0.00 C ATOM 497 C LEU A 34 -4.195 2.319 -3.419 1.00 0.00 C ATOM 498 O LEU A 34 -4.238 1.521 -4.336 1.00 0.00 O ATOM 499 CB LEU A 34 -3.613 1.276 -1.160 1.00 0.00 C ATOM 500 CG LEU A 34 -2.223 1.366 -1.818 1.00 0.00 C ATOM 501 CD1 LEU A 34 -1.144 1.009 -0.791 1.00 0.00 C ATOM 502 CD2 LEU A 34 -2.145 0.376 -2.984 1.00 0.00 C ATOM 0 H LEU A 34 -5.753 0.283 -2.851 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.022 2.895 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.582 1.750 -0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.872 0.229 -1.000 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.064 2.381 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.161 1.073 -1.258 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -1.194 1.705 0.046 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -1.308 -0.006 -0.429 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.162 0.439 -3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.306 -0.636 -2.613 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.911 0.619 -3.720 1.00 0.00 H new ATOM 514 N ALA A 35 -3.698 3.522 -3.590 1.00 0.00 N ATOM 515 CA ALA A 35 -3.180 3.919 -4.928 1.00 0.00 C ATOM 516 C ALA A 35 -1.697 4.253 -4.810 1.00 0.00 C ATOM 517 O ALA A 35 -1.306 5.130 -4.065 1.00 0.00 O ATOM 518 CB ALA A 35 -3.991 5.150 -5.329 1.00 0.00 C ATOM 0 H ALA A 35 -3.631 4.236 -2.865 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.278 3.129 -5.672 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.663 5.499 -6.308 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -5.049 4.891 -5.372 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.841 5.940 -4.593 1.00 0.00 H new ATOM 524 N ILE A 36 -0.861 3.549 -5.519 1.00 0.00 N ATOM 525 CA ILE A 36 0.599 3.830 -5.410 1.00 0.00 C ATOM 526 C ILE A 36 1.140 4.446 -6.703 1.00 0.00 C ATOM 527 O ILE A 36 0.847 3.990 -7.789 1.00 0.00 O ATOM 528 CB ILE A 36 1.250 2.476 -5.164 1.00 0.00 C ATOM 529 CG1 ILE A 36 0.681 1.882 -3.865 1.00 0.00 C ATOM 530 CG2 ILE A 36 2.764 2.669 -5.048 1.00 0.00 C ATOM 531 CD1 ILE A 36 1.666 0.883 -3.251 1.00 0.00 C ATOM 0 H ILE A 36 -1.119 2.800 -6.162 1.00 0.00 H new ATOM 0 HA ILE A 36 0.808 4.543 -4.612 1.00 0.00 H new ATOM 0 HB ILE A 36 1.042 1.793 -5.988 1.00 0.00 H new ATOM 0 HG12 ILE A 36 0.475 2.681 -3.153 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -0.267 1.386 -4.071 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.241 1.705 -4.872 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.148 3.100 -5.973 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.983 3.340 -4.217 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.245 0.474 -2.333 1.00 0.00 H new ATOM 0 HD12 ILE A 36 1.851 0.074 -3.957 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.605 1.389 -3.025 1.00 0.00 H new ATOM 543 N ASN A 37 1.923 5.480 -6.603 1.00 0.00 N ATOM 544 CA ASN A 37 2.469 6.112 -7.835 1.00 0.00 C ATOM 545 C ASN A 37 1.309 6.556 -8.723 1.00 0.00 C ATOM 546 O ASN A 37 1.425 6.615 -9.927 1.00 0.00 O ATOM 547 CB ASN A 37 3.302 5.029 -8.526 1.00 0.00 C ATOM 548 CG ASN A 37 4.468 4.629 -7.619 1.00 0.00 C ATOM 549 OD1 ASN A 37 4.631 3.468 -7.298 1.00 0.00 O ATOM 550 ND2 ASN A 37 5.294 5.544 -7.188 1.00 0.00 N ATOM 0 H ASN A 37 2.209 5.915 -5.726 1.00 0.00 H new ATOM 0 HA ASN A 37 3.077 6.991 -7.621 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.681 4.160 -8.743 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.679 5.398 -9.480 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.073 5.284 -6.584 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.160 6.519 -7.456 1.00 0.00 H new ATOM 557 N GLN A 38 0.191 6.862 -8.108 1.00 0.00 N ATOM 558 CA GLN A 38 -1.026 7.315 -8.855 1.00 0.00 C ATOM 559 C GLN A 38 -1.751 6.129 -9.495 1.00 0.00 C ATOM 560 O GLN A 38 -2.594 6.301 -10.353 1.00 0.00 O ATOM 561 CB GLN A 38 -0.546 8.351 -9.890 1.00 0.00 C ATOM 562 CG GLN A 38 -0.372 7.719 -11.276 1.00 0.00 C ATOM 563 CD GLN A 38 -1.620 7.994 -12.115 1.00 0.00 C ATOM 564 OE1 GLN A 38 -2.495 8.725 -11.699 1.00 0.00 O ATOM 565 NE2 GLN A 38 -1.740 7.434 -13.286 1.00 0.00 N ATOM 0 H GLN A 38 0.069 6.815 -7.096 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.758 7.771 -8.189 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.265 9.168 -9.949 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.401 8.782 -9.564 1.00 0.00 H new ATOM 0 HG2 GLN A 38 0.509 8.130 -11.768 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.212 6.645 -11.181 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.004 6.820 -13.635 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -2.569 7.610 -13.853 1.00 0.00 H new ATOM 574 N GLN A 39 -1.455 4.929 -9.075 1.00 0.00 N ATOM 575 CA GLN A 39 -2.181 3.768 -9.655 1.00 0.00 C ATOM 576 C GLN A 39 -3.005 3.079 -8.571 1.00 0.00 C ATOM 577 O GLN A 39 -2.481 2.458 -7.666 1.00 0.00 O ATOM 578 CB GLN A 39 -1.117 2.813 -10.227 1.00 0.00 C ATOM 579 CG GLN A 39 -0.520 1.926 -9.128 1.00 0.00 C ATOM 580 CD GLN A 39 0.857 1.426 -9.567 1.00 0.00 C ATOM 581 OE1 GLN A 39 1.854 1.731 -8.946 1.00 0.00 O ATOM 582 NE2 GLN A 39 0.952 0.664 -10.624 1.00 0.00 N ATOM 0 H GLN A 39 -0.754 4.706 -8.368 1.00 0.00 H new ATOM 0 HA GLN A 39 -2.869 4.081 -10.440 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.564 2.188 -11.000 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -0.324 3.390 -10.703 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.435 2.489 -8.198 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.179 1.081 -8.930 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.113 0.408 -11.145 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.865 0.325 -10.928 1.00 0.00 H new ATOM 591 N ILE A 40 -4.296 3.176 -8.651 1.00 0.00 N ATOM 592 CA ILE A 40 -5.135 2.504 -7.624 1.00 0.00 C ATOM 593 C ILE A 40 -5.124 1.004 -7.903 1.00 0.00 C ATOM 594 O ILE A 40 -5.658 0.549 -8.894 1.00 0.00 O ATOM 595 CB ILE A 40 -6.562 3.048 -7.791 1.00 0.00 C ATOM 596 CG1 ILE A 40 -6.679 4.457 -7.189 1.00 0.00 C ATOM 597 CG2 ILE A 40 -7.542 2.117 -7.057 1.00 0.00 C ATOM 598 CD1 ILE A 40 -6.025 5.491 -8.111 1.00 0.00 C ATOM 0 H ILE A 40 -4.805 3.685 -9.373 1.00 0.00 H new ATOM 0 HA ILE A 40 -4.768 2.686 -6.614 1.00 0.00 H new ATOM 0 HB ILE A 40 -6.797 3.094 -8.854 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -7.729 4.708 -7.038 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -6.202 4.481 -6.209 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.558 2.496 -7.170 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -7.479 1.115 -7.481 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -7.285 2.080 -5.998 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -6.117 6.483 -7.669 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -4.970 5.248 -8.240 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -6.521 5.479 -9.081 1.00 0.00 H new ATOM 610 N VAL A 41 -4.530 0.230 -7.044 1.00 0.00 N ATOM 611 CA VAL A 41 -4.507 -1.235 -7.283 1.00 0.00 C ATOM 612 C VAL A 41 -5.465 -1.924 -6.359 1.00 0.00 C ATOM 613 O VAL A 41 -5.626 -1.540 -5.219 1.00 0.00 O ATOM 614 CB VAL A 41 -3.118 -1.709 -6.936 1.00 0.00 C ATOM 615 CG1 VAL A 41 -3.045 -3.217 -7.181 1.00 0.00 C ATOM 616 CG2 VAL A 41 -2.106 -0.981 -7.816 1.00 0.00 C ATOM 0 H VAL A 41 -4.063 0.545 -6.194 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.780 -1.453 -8.316 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.891 -1.499 -5.891 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.046 -3.578 -6.935 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.778 -3.723 -6.554 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.258 -3.426 -8.229 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.100 -1.320 -7.570 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.315 -1.195 -8.864 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.180 0.093 -7.644 1.00 0.00 H new ATOM 626 N PRO A 42 -6.046 -2.945 -6.862 1.00 0.00 N ATOM 627 CA PRO A 42 -6.966 -3.712 -6.043 1.00 0.00 C ATOM 628 C PRO A 42 -6.221 -4.562 -5.025 1.00 0.00 C ATOM 629 O PRO A 42 -5.339 -5.337 -5.336 1.00 0.00 O ATOM 630 CB PRO A 42 -7.712 -4.565 -7.026 1.00 0.00 C ATOM 631 CG PRO A 42 -6.828 -4.678 -8.225 1.00 0.00 C ATOM 632 CD PRO A 42 -5.922 -3.474 -8.223 1.00 0.00 C ATOM 0 HA PRO A 42 -7.631 -3.076 -5.459 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -7.927 -5.547 -6.606 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -8.669 -4.113 -7.288 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -6.245 -5.598 -8.188 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -7.421 -4.712 -9.139 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -4.892 -3.748 -8.453 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -6.231 -2.740 -8.967 1.00 0.00 H new ATOM 640 N ARG A 43 -6.610 -4.387 -3.816 1.00 0.00 N ATOM 641 CA ARG A 43 -6.017 -5.131 -2.658 1.00 0.00 C ATOM 642 C ARG A 43 -5.415 -6.476 -3.060 1.00 0.00 C ATOM 643 O ARG A 43 -4.264 -6.761 -2.802 1.00 0.00 O ATOM 644 CB ARG A 43 -7.187 -5.381 -1.697 1.00 0.00 C ATOM 645 CG ARG A 43 -8.464 -5.777 -2.456 1.00 0.00 C ATOM 646 CD ARG A 43 -9.665 -5.042 -1.848 1.00 0.00 C ATOM 647 NE ARG A 43 -10.848 -5.496 -2.635 1.00 0.00 N ATOM 648 CZ ARG A 43 -11.309 -4.763 -3.612 1.00 0.00 C ATOM 649 NH1 ARG A 43 -10.509 -3.960 -4.261 1.00 0.00 N ATOM 650 NH2 ARG A 43 -12.571 -4.830 -3.934 1.00 0.00 N ATOM 0 H ARG A 43 -7.347 -3.733 -3.553 1.00 0.00 H new ATOM 0 HA ARG A 43 -5.205 -4.549 -2.222 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.920 -6.171 -0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -7.375 -4.482 -1.110 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -8.366 -5.525 -3.512 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -8.616 -6.855 -2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.780 -5.284 -0.791 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.539 -3.961 -1.916 1.00 0.00 H new ATOM 0 HE ARG A 43 -11.299 -6.383 -2.409 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.523 -3.905 -4.005 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -10.870 -3.388 -5.024 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -13.195 -5.454 -3.423 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -12.934 -4.258 -4.697 1.00 0.00 H new ATOM 664 N GLU A 44 -6.198 -7.310 -3.655 1.00 0.00 N ATOM 665 CA GLU A 44 -5.718 -8.656 -4.052 1.00 0.00 C ATOM 666 C GLU A 44 -4.280 -8.617 -4.590 1.00 0.00 C ATOM 667 O GLU A 44 -3.494 -9.503 -4.320 1.00 0.00 O ATOM 668 CB GLU A 44 -6.721 -9.060 -5.117 1.00 0.00 C ATOM 669 CG GLU A 44 -6.143 -10.159 -6.014 1.00 0.00 C ATOM 670 CD GLU A 44 -6.015 -11.462 -5.222 1.00 0.00 C ATOM 671 OE1 GLU A 44 -6.673 -11.580 -4.201 1.00 0.00 O ATOM 672 OE2 GLU A 44 -5.262 -12.321 -5.653 1.00 0.00 O ATOM 0 H GLU A 44 -7.172 -7.117 -3.890 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.667 -9.361 -3.222 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -7.638 -9.413 -4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -6.987 -8.193 -5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -6.788 -10.311 -6.880 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -5.167 -9.856 -6.393 1.00 0.00 H new ATOM 679 N GLN A 45 -3.927 -7.613 -5.341 1.00 0.00 N ATOM 680 CA GLN A 45 -2.531 -7.542 -5.881 1.00 0.00 C ATOM 681 C GLN A 45 -1.525 -7.162 -4.786 1.00 0.00 C ATOM 682 O GLN A 45 -0.371 -7.524 -4.856 1.00 0.00 O ATOM 683 CB GLN A 45 -2.562 -6.468 -6.972 1.00 0.00 C ATOM 684 CG GLN A 45 -3.416 -6.947 -8.146 1.00 0.00 C ATOM 685 CD GLN A 45 -2.629 -6.783 -9.451 1.00 0.00 C ATOM 686 OE1 GLN A 45 -1.594 -6.148 -9.475 1.00 0.00 O ATOM 687 NE2 GLN A 45 -3.085 -7.329 -10.545 1.00 0.00 N ATOM 0 H GLN A 45 -4.537 -6.840 -5.606 1.00 0.00 H new ATOM 0 HA GLN A 45 -2.213 -8.510 -6.269 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.968 -5.540 -6.570 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -1.549 -6.252 -7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.694 -7.992 -8.005 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -4.342 -6.374 -8.193 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.954 -7.862 -10.525 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.572 -7.222 -11.420 1.00 0.00 H new ATOM 696 N TRP A 46 -1.941 -6.434 -3.785 1.00 0.00 N ATOM 697 CA TRP A 46 -1.001 -6.036 -2.702 1.00 0.00 C ATOM 698 C TRP A 46 -0.036 -7.164 -2.357 1.00 0.00 C ATOM 699 O TRP A 46 1.067 -6.938 -1.903 1.00 0.00 O ATOM 700 CB TRP A 46 -1.900 -5.758 -1.503 1.00 0.00 C ATOM 701 CG TRP A 46 -2.718 -4.524 -1.731 1.00 0.00 C ATOM 702 CD1 TRP A 46 -2.818 -3.840 -2.900 1.00 0.00 C ATOM 703 CD2 TRP A 46 -3.557 -3.820 -0.774 1.00 0.00 C ATOM 704 NE1 TRP A 46 -3.672 -2.762 -2.714 1.00 0.00 N ATOM 705 CE2 TRP A 46 -4.152 -2.708 -1.418 1.00 0.00 C ATOM 706 CE3 TRP A 46 -3.859 -4.041 0.578 1.00 0.00 C ATOM 707 CZ2 TRP A 46 -5.016 -1.849 -0.738 1.00 0.00 C ATOM 708 CZ3 TRP A 46 -4.727 -3.178 1.264 1.00 0.00 C ATOM 709 CH2 TRP A 46 -5.306 -2.084 0.607 1.00 0.00 C ATOM 0 H TRP A 46 -2.897 -6.097 -3.672 1.00 0.00 H new ATOM 0 HA TRP A 46 -0.392 -5.182 -2.997 1.00 0.00 H new ATOM 0 HB2 TRP A 46 -2.558 -6.610 -1.330 1.00 0.00 H new ATOM 0 HB3 TRP A 46 -1.292 -5.637 -0.606 1.00 0.00 H new ATOM 0 HD1 TRP A 46 -2.316 -4.093 -3.822 1.00 0.00 H new ATOM 0 HE1 TRP A 46 -3.916 -2.092 -3.443 1.00 0.00 H new ATOM 0 HE3 TRP A 46 -3.420 -4.882 1.095 1.00 0.00 H new ATOM 0 HZ2 TRP A 46 -5.458 -1.007 -1.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 46 -4.950 -3.358 2.305 1.00 0.00 H new ATOM 0 HH2 TRP A 46 -5.975 -1.424 1.140 1.00 0.00 H new ATOM 720 N ALA A 47 -0.453 -8.371 -2.544 1.00 0.00 N ATOM 721 CA ALA A 47 0.419 -9.524 -2.208 1.00 0.00 C ATOM 722 C ALA A 47 1.447 -9.783 -3.314 1.00 0.00 C ATOM 723 O ALA A 47 2.464 -10.410 -3.097 1.00 0.00 O ATOM 724 CB ALA A 47 -0.561 -10.675 -2.096 1.00 0.00 C ATOM 0 H ALA A 47 -1.369 -8.617 -2.919 1.00 0.00 H new ATOM 0 HA ALA A 47 1.003 -9.367 -1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.022 -11.589 -1.848 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.288 -10.459 -1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -1.079 -10.806 -3.046 1.00 0.00 H new ATOM 730 N GLN A 48 1.198 -9.285 -4.491 1.00 0.00 N ATOM 731 CA GLN A 48 2.163 -9.473 -5.610 1.00 0.00 C ATOM 732 C GLN A 48 2.549 -8.091 -6.145 1.00 0.00 C ATOM 733 O GLN A 48 3.158 -7.952 -7.188 1.00 0.00 O ATOM 734 CB GLN A 48 1.401 -10.326 -6.651 1.00 0.00 C ATOM 735 CG GLN A 48 1.066 -9.527 -7.925 1.00 0.00 C ATOM 736 CD GLN A 48 2.218 -9.651 -8.927 1.00 0.00 C ATOM 737 OE1 GLN A 48 2.770 -10.719 -9.104 1.00 0.00 O ATOM 738 NE2 GLN A 48 2.603 -8.601 -9.598 1.00 0.00 N ATOM 0 H GLN A 48 0.362 -8.752 -4.729 1.00 0.00 H new ATOM 0 HA GLN A 48 3.090 -9.971 -5.327 1.00 0.00 H new ATOM 0 HB2 GLN A 48 2.003 -11.195 -6.917 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.479 -10.701 -6.206 1.00 0.00 H new ATOM 0 HG2 GLN A 48 0.143 -9.901 -8.369 1.00 0.00 H new ATOM 0 HG3 GLN A 48 0.899 -8.479 -7.676 1.00 0.00 H new ATOM 0 HE21 GLN A 48 2.141 -7.704 -9.451 1.00 0.00 H new ATOM 0 HE22 GLN A 48 3.366 -8.677 -10.270 1.00 0.00 H new ATOM 747 N HIS A 49 2.169 -7.072 -5.425 1.00 0.00 N ATOM 748 CA HIS A 49 2.461 -5.679 -5.841 1.00 0.00 C ATOM 749 C HIS A 49 3.760 -5.189 -5.184 1.00 0.00 C ATOM 750 O HIS A 49 3.736 -4.368 -4.291 1.00 0.00 O ATOM 751 CB HIS A 49 1.252 -4.915 -5.303 1.00 0.00 C ATOM 752 CG HIS A 49 1.315 -3.472 -5.714 1.00 0.00 C ATOM 753 ND1 HIS A 49 0.183 -2.674 -5.775 1.00 0.00 N ATOM 754 CD2 HIS A 49 2.362 -2.661 -6.078 1.00 0.00 C ATOM 755 CE1 HIS A 49 0.570 -1.445 -6.159 1.00 0.00 C ATOM 756 NE2 HIS A 49 1.890 -1.381 -6.358 1.00 0.00 N ATOM 0 H HIS A 49 1.657 -7.153 -4.547 1.00 0.00 H new ATOM 0 HA HIS A 49 2.605 -5.557 -6.915 1.00 0.00 H new ATOM 0 HB2 HIS A 49 0.333 -5.366 -5.678 1.00 0.00 H new ATOM 0 HB3 HIS A 49 1.223 -4.988 -4.216 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.395 -2.969 -6.138 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -0.104 -0.611 -6.291 1.00 0.00 H new ATOM 0 HE2 HIS A 49 2.434 -0.570 -6.652 1.00 0.00 H new ATOM 764 N ILE A 50 4.887 -5.695 -5.623 1.00 0.00 N ATOM 765 CA ILE A 50 6.201 -5.294 -5.032 1.00 0.00 C ATOM 766 C ILE A 50 6.360 -3.767 -4.991 1.00 0.00 C ATOM 767 O ILE A 50 6.116 -3.063 -5.953 1.00 0.00 O ATOM 768 CB ILE A 50 7.244 -5.928 -5.951 1.00 0.00 C ATOM 769 CG1 ILE A 50 7.228 -7.450 -5.769 1.00 0.00 C ATOM 770 CG2 ILE A 50 8.630 -5.386 -5.607 1.00 0.00 C ATOM 771 CD1 ILE A 50 7.787 -7.814 -4.392 1.00 0.00 C ATOM 0 H ILE A 50 4.952 -6.379 -6.377 1.00 0.00 H new ATOM 0 HA ILE A 50 6.299 -5.626 -3.998 1.00 0.00 H new ATOM 0 HB ILE A 50 7.009 -5.684 -6.987 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.210 -7.827 -5.869 1.00 0.00 H new ATOM 0 HG13 ILE A 50 7.822 -7.925 -6.550 1.00 0.00 H new ATOM 0 HG21 ILE A 50 9.372 -5.840 -6.264 1.00 0.00 H new ATOM 0 HG22 ILE A 50 8.641 -4.304 -5.740 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.868 -5.626 -4.571 1.00 0.00 H new ATOM 0 HD11 ILE A 50 7.773 -8.897 -4.268 1.00 0.00 H new ATOM 0 HD12 ILE A 50 8.812 -7.452 -4.308 1.00 0.00 H new ATOM 0 HD13 ILE A 50 7.175 -7.352 -3.617 1.00 0.00 H new ATOM 783 N VAL A 51 6.738 -3.266 -3.844 1.00 0.00 N ATOM 784 CA VAL A 51 6.901 -1.792 -3.632 1.00 0.00 C ATOM 785 C VAL A 51 8.376 -1.371 -3.765 1.00 0.00 C ATOM 786 O VAL A 51 9.275 -2.122 -3.442 1.00 0.00 O ATOM 787 CB VAL A 51 6.402 -1.592 -2.205 1.00 0.00 C ATOM 788 CG1 VAL A 51 6.236 -0.109 -1.924 1.00 0.00 C ATOM 789 CG2 VAL A 51 5.051 -2.295 -2.041 1.00 0.00 C ATOM 0 H VAL A 51 6.947 -3.832 -3.021 1.00 0.00 H new ATOM 0 HA VAL A 51 6.361 -1.192 -4.365 1.00 0.00 H new ATOM 0 HB VAL A 51 7.124 -2.012 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 51 5.879 0.030 -0.903 1.00 0.00 H new ATOM 0 HG12 VAL A 51 7.196 0.394 -2.045 1.00 0.00 H new ATOM 0 HG13 VAL A 51 5.514 0.315 -2.622 1.00 0.00 H new ATOM 0 HG21 VAL A 51 4.689 -2.155 -1.022 1.00 0.00 H new ATOM 0 HG22 VAL A 51 4.333 -1.871 -2.742 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.168 -3.360 -2.241 1.00 0.00 H new ATOM 799 N GLN A 52 8.633 -0.180 -4.263 1.00 0.00 N ATOM 800 CA GLN A 52 10.055 0.270 -4.446 1.00 0.00 C ATOM 801 C GLN A 52 10.434 1.468 -3.576 1.00 0.00 C ATOM 802 O GLN A 52 9.607 2.279 -3.203 1.00 0.00 O ATOM 803 CB GLN A 52 10.129 0.747 -5.881 1.00 0.00 C ATOM 804 CG GLN A 52 9.792 -0.400 -6.832 1.00 0.00 C ATOM 805 CD GLN A 52 11.080 -0.962 -7.429 1.00 0.00 C ATOM 806 OE1 GLN A 52 11.584 -0.451 -8.410 1.00 0.00 O ATOM 807 NE2 GLN A 52 11.642 -1.999 -6.871 1.00 0.00 N ATOM 0 H GLN A 52 7.924 0.496 -4.549 1.00 0.00 H new ATOM 0 HA GLN A 52 10.722 -0.551 -4.182 1.00 0.00 H new ATOM 0 HB2 GLN A 52 9.435 1.573 -6.034 1.00 0.00 H new ATOM 0 HB3 GLN A 52 11.128 1.126 -6.096 1.00 0.00 H new ATOM 0 HG2 GLN A 52 9.254 -1.183 -6.298 1.00 0.00 H new ATOM 0 HG3 GLN A 52 9.134 -0.047 -7.626 1.00 0.00 H new ATOM 0 HE21 GLN A 52 11.219 -2.427 -6.048 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.505 -2.381 -7.258 1.00 0.00 H new ATOM 816 N ASP A 53 11.710 1.613 -3.310 1.00 0.00 N ATOM 817 CA ASP A 53 12.187 2.781 -2.525 1.00 0.00 C ATOM 818 C ASP A 53 11.700 4.065 -3.181 1.00 0.00 C ATOM 819 O ASP A 53 12.041 4.397 -4.297 1.00 0.00 O ATOM 820 CB ASP A 53 13.702 2.716 -2.548 1.00 0.00 C ATOM 821 CG ASP A 53 14.277 4.056 -2.082 1.00 0.00 C ATOM 822 OD1 ASP A 53 13.525 4.837 -1.526 1.00 0.00 O ATOM 823 OD2 ASP A 53 15.459 4.278 -2.288 1.00 0.00 O ATOM 0 H ASP A 53 12.440 0.966 -3.607 1.00 0.00 H new ATOM 0 HA ASP A 53 11.811 2.765 -1.502 1.00 0.00 H new ATOM 0 HB2 ASP A 53 14.052 1.913 -1.900 1.00 0.00 H new ATOM 0 HB3 ASP A 53 14.052 2.488 -3.555 1.00 0.00 H new ATOM 828 N GLY A 54 10.856 4.741 -2.490 1.00 0.00 N ATOM 829 CA GLY A 54 10.237 5.984 -3.006 1.00 0.00 C ATOM 830 C GLY A 54 8.748 5.689 -3.156 1.00 0.00 C ATOM 831 O GLY A 54 7.957 6.528 -3.534 1.00 0.00 O ATOM 0 H GLY A 54 10.553 4.480 -1.552 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.402 6.815 -2.320 1.00 0.00 H new ATOM 0 HA3 GLY A 54 10.675 6.269 -3.962 1.00 0.00 H new ATOM 835 N ASP A 55 8.382 4.467 -2.855 1.00 0.00 N ATOM 836 CA ASP A 55 6.969 4.034 -2.971 1.00 0.00 C ATOM 837 C ASP A 55 5.986 5.142 -2.593 1.00 0.00 C ATOM 838 O ASP A 55 6.195 5.907 -1.680 1.00 0.00 O ATOM 839 CB ASP A 55 6.834 2.877 -1.990 1.00 0.00 C ATOM 840 CG ASP A 55 5.357 2.504 -1.869 1.00 0.00 C ATOM 841 OD1 ASP A 55 4.722 2.377 -2.897 1.00 0.00 O ATOM 842 OD2 ASP A 55 4.891 2.351 -0.754 1.00 0.00 O ATOM 0 H ASP A 55 9.022 3.743 -2.528 1.00 0.00 H new ATOM 0 HA ASP A 55 6.734 3.761 -4.000 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.413 2.020 -2.335 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.233 3.160 -1.016 1.00 0.00 H new ATOM 847 N GLN A 56 4.892 5.203 -3.278 1.00 0.00 N ATOM 848 CA GLN A 56 3.857 6.211 -2.949 1.00 0.00 C ATOM 849 C GLN A 56 2.563 5.458 -2.694 1.00 0.00 C ATOM 850 O GLN A 56 2.318 4.440 -3.296 1.00 0.00 O ATOM 851 CB GLN A 56 3.751 7.105 -4.181 1.00 0.00 C ATOM 852 CG GLN A 56 2.442 7.893 -4.136 1.00 0.00 C ATOM 853 CD GLN A 56 2.645 9.189 -3.346 1.00 0.00 C ATOM 854 OE1 GLN A 56 3.744 9.702 -3.269 1.00 0.00 O ATOM 855 NE2 GLN A 56 1.623 9.746 -2.751 1.00 0.00 N ATOM 0 H GLN A 56 4.665 4.592 -4.062 1.00 0.00 H new ATOM 0 HA GLN A 56 4.085 6.813 -2.070 1.00 0.00 H new ATOM 0 HB2 GLN A 56 4.598 7.790 -4.219 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.791 6.499 -5.086 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.109 8.122 -5.148 1.00 0.00 H new ATOM 0 HG3 GLN A 56 1.660 7.292 -3.672 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.700 9.317 -2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 56 1.749 10.610 -2.223 1.00 0.00 H new ATOM 864 N ILE A 57 1.744 5.910 -1.803 1.00 0.00 N ATOM 865 CA ILE A 57 0.493 5.160 -1.548 1.00 0.00 C ATOM 866 C ILE A 57 -0.694 6.097 -1.309 1.00 0.00 C ATOM 867 O ILE A 57 -0.566 7.152 -0.720 1.00 0.00 O ATOM 868 CB ILE A 57 0.763 4.354 -0.292 1.00 0.00 C ATOM 869 CG1 ILE A 57 1.772 3.241 -0.560 1.00 0.00 C ATOM 870 CG2 ILE A 57 -0.543 3.733 0.175 1.00 0.00 C ATOM 871 CD1 ILE A 57 2.081 2.543 0.763 1.00 0.00 C ATOM 0 H ILE A 57 1.880 6.753 -1.246 1.00 0.00 H new ATOM 0 HA ILE A 57 0.232 4.540 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 57 1.174 5.017 0.469 1.00 0.00 H new ATOM 0 HG12 ILE A 57 1.369 2.529 -1.280 1.00 0.00 H new ATOM 0 HG13 ILE A 57 2.684 3.652 -0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.366 3.149 1.078 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -1.265 4.521 0.388 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.936 3.082 -0.606 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.801 1.743 0.593 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.499 3.264 1.466 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.164 2.123 1.176 1.00 0.00 H new ATOM 883 N LEU A 58 -1.855 5.676 -1.716 1.00 0.00 N ATOM 884 CA LEU A 58 -3.088 6.472 -1.477 1.00 0.00 C ATOM 885 C LEU A 58 -4.061 5.524 -0.777 1.00 0.00 C ATOM 886 O LEU A 58 -4.316 4.463 -1.268 1.00 0.00 O ATOM 887 CB LEU A 58 -3.587 6.887 -2.863 1.00 0.00 C ATOM 888 CG LEU A 58 -4.276 8.258 -2.798 1.00 0.00 C ATOM 889 CD1 LEU A 58 -5.441 8.228 -1.804 1.00 0.00 C ATOM 890 CD2 LEU A 58 -3.266 9.320 -2.360 1.00 0.00 C ATOM 0 H LEU A 58 -2.005 4.798 -2.213 1.00 0.00 H new ATOM 0 HA LEU A 58 -2.953 7.363 -0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -2.750 6.927 -3.560 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.284 6.141 -3.244 1.00 0.00 H new ATOM 0 HG LEU A 58 -4.662 8.500 -3.788 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -5.917 9.208 -1.772 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -6.169 7.481 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -5.067 7.973 -0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.757 10.292 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.874 9.065 -1.375 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -2.446 9.361 -3.078 1.00 0.00 H new ATOM 902 N LEU A 59 -4.555 5.840 0.387 1.00 0.00 N ATOM 903 CA LEU A 59 -5.435 4.843 1.083 1.00 0.00 C ATOM 904 C LEU A 59 -6.932 5.086 0.866 1.00 0.00 C ATOM 905 O LEU A 59 -7.410 6.204 0.847 1.00 0.00 O ATOM 906 CB LEU A 59 -5.093 4.970 2.564 1.00 0.00 C ATOM 907 CG LEU A 59 -5.763 3.820 3.323 1.00 0.00 C ATOM 908 CD1 LEU A 59 -5.328 2.483 2.717 1.00 0.00 C ATOM 909 CD2 LEU A 59 -5.348 3.870 4.796 1.00 0.00 C ATOM 0 H LEU A 59 -4.398 6.718 0.881 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.252 3.847 0.681 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.013 4.938 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.437 5.929 2.950 1.00 0.00 H new ATOM 0 HG LEU A 59 -6.846 3.918 3.246 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -5.805 1.666 3.258 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.623 2.446 1.668 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.245 2.384 2.793 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.825 3.052 5.336 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.265 3.773 4.872 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.659 4.821 5.229 1.00 0.00 H new ATOM 921 N PHE A 60 -7.668 4.009 0.723 1.00 0.00 N ATOM 922 CA PHE A 60 -9.145 4.090 0.523 1.00 0.00 C ATOM 923 C PHE A 60 -9.845 3.326 1.653 1.00 0.00 C ATOM 924 O PHE A 60 -9.357 2.312 2.114 1.00 0.00 O ATOM 925 CB PHE A 60 -9.394 3.407 -0.821 1.00 0.00 C ATOM 926 CG PHE A 60 -8.672 4.164 -1.907 1.00 0.00 C ATOM 927 CD1 PHE A 60 -7.274 4.147 -1.967 1.00 0.00 C ATOM 928 CD2 PHE A 60 -9.402 4.884 -2.856 1.00 0.00 C ATOM 929 CE1 PHE A 60 -6.609 4.859 -2.969 1.00 0.00 C ATOM 930 CE2 PHE A 60 -8.737 5.594 -3.862 1.00 0.00 C ATOM 931 CZ PHE A 60 -7.339 5.582 -3.919 1.00 0.00 C ATOM 0 H PHE A 60 -7.296 3.059 0.737 1.00 0.00 H new ATOM 0 HA PHE A 60 -9.523 5.112 0.532 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -9.045 2.375 -0.788 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -10.463 3.375 -1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -6.709 3.584 -1.239 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.481 4.893 -2.813 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -5.530 4.851 -3.010 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -9.303 6.151 -4.594 1.00 0.00 H new ATOM 0 HZ PHE A 60 -6.824 6.130 -4.695 1.00 0.00 H new