USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 398 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: C 31 HIS : no HE2:sc= -1.52 K(o=-6.8,f=-8.2!) USER MOD Set 1.2: C 35 HIS : no HE2:sc= -5.26! C(o=-6.8!,f=-8.9!) USER MOD Single : C 1 GLY N :NH3+ 170:sc= 1.28 (180deg=1.17) USER MOD Single : C 3 MET CE :methyl -167:sc= -0.0238 (180deg=-0.238) USER MOD Single : C 5 MET CE :methyl -161:sc= -0.157 (180deg=-0.66) USER MOD Single : C 7 ASN : amide:sc= -0.738 X(o=-0.74,f=-0.74) USER MOD Single : C 25 THR OG1 : rot 180:sc= 0 USER MOD Single : C 27 SER OG : rot 72:sc= 1.1 USER MOD Single : C 44 THR OG1 : rot 7:sc= 0.621 USER MOD Single : C 47 ASN : amide:sc= -1.24! K(o=-1.2!,f=-0.081) USER MOD Single : C 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 18.267 3.899 -0.548 1.00 9.72 N ATOM 2 CA GLY C 1 19.340 3.939 0.476 1.00 9.27 C ATOM 3 C GLY C 1 20.329 2.804 0.316 1.00 8.70 C ATOM 4 O GLY C 1 20.420 2.201 -0.754 1.00 8.65 O ATOM 0 H1 GLY C 1 17.526 4.586 -0.301 1.00 9.72 H new ATOM 0 H2 GLY C 1 18.666 4.139 -1.478 1.00 9.72 H new ATOM 0 H3 GLY C 1 17.856 2.944 -0.583 1.00 9.72 H new ATOM 0 HA2 GLY C 1 19.868 4.890 0.409 1.00 9.27 H new ATOM 0 HA3 GLY C 1 18.893 3.892 1.469 1.00 9.27 H new ATOM 10 N ALA C 2 21.061 2.500 1.383 1.00 8.53 N ATOM 11 CA ALA C 2 22.081 1.456 1.351 1.00 8.31 C ATOM 12 C ALA C 2 21.459 0.064 1.393 1.00 7.77 C ATOM 13 O ALA C 2 22.050 -0.904 0.917 1.00 7.87 O ATOM 14 CB ALA C 2 23.052 1.636 2.507 1.00 9.32 C ATOM 0 H ALA C 2 20.966 2.965 2.286 1.00 8.53 H new ATOM 0 HA ALA C 2 22.624 1.548 0.411 1.00 8.31 H new ATOM 0 HB1 ALA C 2 23.808 0.852 2.473 1.00 9.32 H new ATOM 0 HB2 ALA C 2 23.535 2.610 2.428 1.00 9.32 H new ATOM 0 HB3 ALA C 2 22.510 1.576 3.451 1.00 9.32 H new ATOM 20 N MET C 3 20.267 -0.035 1.967 1.00 7.49 N ATOM 21 CA MET C 3 19.566 -1.313 2.030 1.00 7.30 C ATOM 22 C MET C 3 18.890 -1.594 0.695 1.00 6.70 C ATOM 23 O MET C 3 18.648 -2.745 0.328 1.00 6.89 O ATOM 24 CB MET C 3 18.529 -1.306 3.159 1.00 7.75 C ATOM 25 CG MET C 3 17.774 -2.620 3.306 1.00 7.94 C ATOM 26 SD MET C 3 16.463 -2.547 4.543 1.00 9.10 S ATOM 27 CE MET C 3 17.416 -2.333 6.045 1.00 9.26 C ATOM 0 H MET C 3 19.768 0.746 2.392 1.00 7.49 H new ATOM 0 HA MET C 3 20.290 -2.101 2.238 1.00 7.30 H new ATOM 0 HB2 MET C 3 19.031 -1.079 4.100 1.00 7.75 H new ATOM 0 HB3 MET C 3 17.813 -0.504 2.978 1.00 7.75 H new ATOM 0 HG2 MET C 3 17.342 -2.894 2.343 1.00 7.94 H new ATOM 0 HG3 MET C 3 18.477 -3.408 3.576 1.00 7.94 H new ATOM 0 HE1 MET C 3 16.775 -2.501 6.910 1.00 9.26 H new ATOM 0 HE2 MET C 3 18.239 -3.048 6.059 1.00 9.26 H new ATOM 0 HE3 MET C 3 17.815 -1.319 6.081 1.00 9.26 H new ATOM 37 N GLY C 4 18.593 -0.528 -0.028 1.00 6.28 N ATOM 38 CA GLY C 4 17.969 -0.657 -1.324 1.00 5.98 C ATOM 39 C GLY C 4 16.902 0.390 -1.531 1.00 5.54 C ATOM 40 O GLY C 4 17.007 1.502 -1.008 1.00 5.78 O ATOM 0 H GLY C 4 18.775 0.432 0.263 1.00 6.28 H new ATOM 0 HA2 GLY C 4 18.725 -0.566 -2.104 1.00 5.98 H new ATOM 0 HA3 GLY C 4 17.529 -1.650 -1.420 1.00 5.98 H new ATOM 44 N MET C 5 15.875 0.036 -2.281 1.00 5.20 N ATOM 45 CA MET C 5 14.773 0.942 -2.549 1.00 5.05 C ATOM 46 C MET C 5 13.450 0.235 -2.289 1.00 4.43 C ATOM 47 O MET C 5 12.575 0.756 -1.595 1.00 4.40 O ATOM 48 CB MET C 5 14.841 1.439 -3.994 1.00 5.60 C ATOM 49 CG MET C 5 13.766 2.450 -4.351 1.00 5.93 C ATOM 50 SD MET C 5 13.890 3.016 -6.059 1.00 6.97 S ATOM 51 CE MET C 5 15.486 3.832 -6.035 1.00 7.52 C ATOM 0 H MET C 5 15.781 -0.880 -2.719 1.00 5.20 H new ATOM 0 HA MET C 5 14.847 1.803 -1.885 1.00 5.05 H new ATOM 0 HB2 MET C 5 15.819 1.888 -4.167 1.00 5.60 H new ATOM 0 HB3 MET C 5 14.759 0.584 -4.666 1.00 5.60 H new ATOM 0 HG2 MET C 5 12.785 2.004 -4.190 1.00 5.93 H new ATOM 0 HG3 MET C 5 13.841 3.307 -3.681 1.00 5.93 H new ATOM 0 HE1 MET C 5 15.561 4.510 -6.885 1.00 7.52 H new ATOM 0 HE2 MET C 5 15.591 4.398 -5.109 1.00 7.52 H new ATOM 0 HE3 MET C 5 16.277 3.085 -6.096 1.00 7.52 H new ATOM 61 N ARG C 6 13.320 -0.967 -2.831 1.00 4.24 N ATOM 62 CA ARG C 6 12.125 -1.766 -2.627 1.00 3.84 C ATOM 63 C ARG C 6 12.396 -2.868 -1.613 1.00 3.44 C ATOM 64 O ARG C 6 12.538 -4.040 -1.965 1.00 3.62 O ATOM 65 CB ARG C 6 11.629 -2.357 -3.948 1.00 4.42 C ATOM 66 CG ARG C 6 11.115 -1.312 -4.927 1.00 4.83 C ATOM 67 CD ARG C 6 10.498 -1.957 -6.156 1.00 5.12 C ATOM 68 NE ARG C 6 9.921 -0.968 -7.064 1.00 5.50 N ATOM 69 CZ ARG C 6 8.884 -1.212 -7.866 1.00 6.05 C ATOM 70 NH1 ARG C 6 8.294 -2.403 -7.849 1.00 6.23 N ATOM 71 NH2 ARG C 6 8.431 -0.263 -8.678 1.00 6.70 N ATOM 0 H ARG C 6 14.029 -1.409 -3.416 1.00 4.24 H new ATOM 0 HA ARG C 6 11.341 -1.117 -2.236 1.00 3.84 H new ATOM 0 HB2 ARG C 6 12.442 -2.913 -4.416 1.00 4.42 H new ATOM 0 HB3 ARG C 6 10.832 -3.072 -3.741 1.00 4.42 H new ATOM 0 HG2 ARG C 6 10.374 -0.683 -4.434 1.00 4.83 H new ATOM 0 HG3 ARG C 6 11.935 -0.661 -5.229 1.00 4.83 H new ATOM 0 HD2 ARG C 6 11.259 -2.533 -6.683 1.00 5.12 H new ATOM 0 HD3 ARG C 6 9.724 -2.660 -5.847 1.00 5.12 H new ATOM 0 HE ARG C 6 10.336 -0.036 -7.086 1.00 5.50 H new ATOM 0 HH11 ARG C 6 8.634 -3.132 -7.222 1.00 6.23 H new ATOM 0 HH12 ARG C 6 7.501 -2.588 -8.463 1.00 6.23 H new ATOM 0 HH21 ARG C 6 8.877 0.654 -8.689 1.00 6.70 H new ATOM 0 HH22 ARG C 6 7.638 -0.452 -9.291 1.00 6.70 H new ATOM 85 N ASN C 7 12.471 -2.474 -0.351 1.00 3.12 N ATOM 86 CA ASN C 7 12.710 -3.406 0.745 1.00 2.89 C ATOM 87 C ASN C 7 11.420 -4.129 1.132 1.00 2.41 C ATOM 88 O ASN C 7 10.953 -4.053 2.267 1.00 2.30 O ATOM 89 CB ASN C 7 13.308 -2.661 1.947 1.00 3.14 C ATOM 90 CG ASN C 7 12.562 -1.376 2.277 1.00 3.69 C ATOM 91 OD1 ASN C 7 12.865 -0.315 1.727 1.00 3.92 O ATOM 92 ND2 ASN C 7 11.594 -1.452 3.177 1.00 4.47 N ATOM 0 H ASN C 7 12.369 -1.503 -0.056 1.00 3.12 H new ATOM 0 HA ASN C 7 13.425 -4.160 0.416 1.00 2.89 H new ATOM 0 HB2 ASN C 7 13.295 -3.317 2.818 1.00 3.14 H new ATOM 0 HB3 ASN C 7 14.352 -2.426 1.740 1.00 3.14 H new ATOM 0 HD21 ASN C 7 11.071 -0.615 3.436 1.00 4.47 H new ATOM 0 HD22 ASN C 7 11.371 -2.347 3.612 1.00 4.47 H new ATOM 99 N LEU C 8 10.868 -4.860 0.175 1.00 2.43 N ATOM 100 CA LEU C 8 9.579 -5.520 0.344 1.00 2.22 C ATOM 101 C LEU C 8 9.747 -6.933 0.895 1.00 2.05 C ATOM 102 O LEU C 8 8.865 -7.782 0.752 1.00 2.28 O ATOM 103 CB LEU C 8 8.827 -5.556 -0.992 1.00 2.67 C ATOM 104 CG LEU C 8 8.039 -4.287 -1.359 1.00 3.12 C ATOM 105 CD1 LEU C 8 8.897 -3.038 -1.245 1.00 3.73 C ATOM 106 CD2 LEU C 8 7.483 -4.406 -2.766 1.00 3.28 C ATOM 0 H LEU C 8 11.298 -5.013 -0.737 1.00 2.43 H new ATOM 0 HA LEU C 8 8.998 -4.947 1.066 1.00 2.22 H new ATOM 0 HB2 LEU C 8 9.547 -5.754 -1.786 1.00 2.67 H new ATOM 0 HB3 LEU C 8 8.134 -6.397 -0.973 1.00 2.67 H new ATOM 0 HG LEU C 8 7.217 -4.193 -0.649 1.00 3.12 H new ATOM 0 HD11 LEU C 8 8.304 -2.163 -1.513 1.00 3.73 H new ATOM 0 HD12 LEU C 8 9.255 -2.934 -0.221 1.00 3.73 H new ATOM 0 HD13 LEU C 8 9.749 -3.119 -1.920 1.00 3.73 H new ATOM 0 HD21 LEU C 8 6.927 -3.502 -3.015 1.00 3.28 H new ATOM 0 HD22 LEU C 8 8.304 -4.533 -3.472 1.00 3.28 H new ATOM 0 HD23 LEU C 8 6.818 -5.268 -2.823 1.00 3.28 H new ATOM 118 N ASP C 9 10.872 -7.163 1.551 1.00 1.84 N ATOM 119 CA ASP C 9 11.165 -8.462 2.152 1.00 2.00 C ATOM 120 C ASP C 9 10.641 -8.489 3.581 1.00 1.50 C ATOM 121 O ASP C 9 10.412 -9.549 4.160 1.00 1.80 O ATOM 122 CB ASP C 9 12.668 -8.750 2.135 1.00 2.47 C ATOM 123 CG ASP C 9 13.456 -7.824 3.038 1.00 3.10 C ATOM 124 OD1 ASP C 9 13.543 -6.616 2.727 1.00 3.75 O ATOM 125 OD2 ASP C 9 13.987 -8.300 4.065 1.00 3.42 O ATOM 0 H ASP C 9 11.604 -6.465 1.684 1.00 1.84 H new ATOM 0 HA ASP C 9 10.669 -9.237 1.567 1.00 2.00 H new ATOM 0 HB2 ASP C 9 12.839 -9.782 2.443 1.00 2.47 H new ATOM 0 HB3 ASP C 9 13.039 -8.657 1.114 1.00 2.47 H new ATOM 130 N GLU C 10 10.443 -7.301 4.128 1.00 0.94 N ATOM 131 CA GLU C 10 9.881 -7.137 5.464 1.00 0.79 C ATOM 132 C GLU C 10 8.358 -7.081 5.379 1.00 0.64 C ATOM 133 O GLU C 10 7.657 -6.981 6.386 1.00 0.77 O ATOM 134 CB GLU C 10 10.426 -5.853 6.097 1.00 1.08 C ATOM 135 CG GLU C 10 10.145 -4.608 5.271 1.00 1.88 C ATOM 136 CD GLU C 10 10.871 -3.385 5.780 1.00 2.35 C ATOM 137 OE1 GLU C 10 12.105 -3.315 5.629 1.00 2.92 O ATOM 138 OE2 GLU C 10 10.211 -2.490 6.348 1.00 2.58 O ATOM 0 H GLU C 10 10.666 -6.422 3.661 1.00 0.94 H new ATOM 0 HA GLU C 10 10.167 -7.986 6.085 1.00 0.79 H new ATOM 0 HB2 GLU C 10 9.987 -5.730 7.087 1.00 1.08 H new ATOM 0 HB3 GLU C 10 11.503 -5.953 6.235 1.00 1.08 H new ATOM 0 HG2 GLU C 10 10.436 -4.792 4.237 1.00 1.88 H new ATOM 0 HG3 GLU C 10 9.073 -4.413 5.271 1.00 1.88 H new ATOM 145 N CYS C 11 7.870 -7.122 4.151 1.00 0.58 N ATOM 146 CA CYS C 11 6.449 -7.075 3.872 1.00 0.44 C ATOM 147 C CYS C 11 5.972 -8.457 3.436 1.00 0.37 C ATOM 148 O CYS C 11 6.055 -8.802 2.252 1.00 0.37 O ATOM 149 CB CYS C 11 6.187 -6.041 2.781 1.00 0.42 C ATOM 150 SG CYS C 11 4.452 -5.615 2.514 1.00 0.31 S ATOM 0 H CYS C 11 8.453 -7.189 3.317 1.00 0.58 H new ATOM 0 HA CYS C 11 5.899 -6.786 4.768 1.00 0.44 H new ATOM 0 HB2 CYS C 11 6.733 -5.131 3.029 1.00 0.42 H new ATOM 0 HB3 CYS C 11 6.600 -6.415 1.844 1.00 0.42 H new ATOM 155 N GLU C 12 5.478 -9.245 4.381 1.00 0.38 N ATOM 156 CA GLU C 12 5.058 -10.614 4.086 1.00 0.38 C ATOM 157 C GLU C 12 3.906 -10.629 3.091 1.00 0.32 C ATOM 158 O GLU C 12 3.768 -11.561 2.300 1.00 0.36 O ATOM 159 CB GLU C 12 4.664 -11.360 5.368 1.00 0.46 C ATOM 160 CG GLU C 12 3.494 -10.743 6.115 1.00 1.30 C ATOM 161 CD GLU C 12 3.121 -11.514 7.360 1.00 1.87 C ATOM 162 OE1 GLU C 12 2.445 -12.557 7.240 1.00 2.70 O ATOM 163 OE2 GLU C 12 3.492 -11.073 8.468 1.00 2.11 O ATOM 0 H GLU C 12 5.357 -8.965 5.354 1.00 0.38 H new ATOM 0 HA GLU C 12 5.907 -11.129 3.637 1.00 0.38 H new ATOM 0 HB2 GLU C 12 4.415 -12.390 5.113 1.00 0.46 H new ATOM 0 HB3 GLU C 12 5.527 -11.396 6.033 1.00 0.46 H new ATOM 0 HG2 GLU C 12 3.744 -9.718 6.389 1.00 1.30 H new ATOM 0 HG3 GLU C 12 2.631 -10.694 5.451 1.00 1.30 H new ATOM 170 N VAL C 13 3.097 -9.580 3.111 1.00 0.28 N ATOM 171 CA VAL C 13 1.957 -9.495 2.221 1.00 0.28 C ATOM 172 C VAL C 13 2.406 -9.255 0.777 1.00 0.22 C ATOM 173 O VAL C 13 1.849 -9.836 -0.148 1.00 0.22 O ATOM 174 CB VAL C 13 0.951 -8.416 2.685 1.00 0.35 C ATOM 175 CG1 VAL C 13 1.602 -7.054 2.763 1.00 0.83 C ATOM 176 CG2 VAL C 13 -0.255 -8.368 1.770 1.00 0.90 C ATOM 0 H VAL C 13 3.211 -8.780 3.733 1.00 0.28 H new ATOM 0 HA VAL C 13 1.439 -10.454 2.256 1.00 0.28 H new ATOM 0 HB VAL C 13 0.617 -8.692 3.685 1.00 0.35 H new ATOM 0 HG11 VAL C 13 0.868 -6.318 3.092 1.00 0.83 H new ATOM 0 HG12 VAL C 13 2.428 -7.086 3.474 1.00 0.83 H new ATOM 0 HG13 VAL C 13 1.980 -6.775 1.780 1.00 0.83 H new ATOM 0 HG21 VAL C 13 -0.946 -7.601 2.119 1.00 0.90 H new ATOM 0 HG22 VAL C 13 0.067 -8.132 0.756 1.00 0.90 H new ATOM 0 HG23 VAL C 13 -0.755 -9.337 1.776 1.00 0.90 H new ATOM 186 N CYS C 14 3.438 -8.430 0.583 1.00 0.22 N ATOM 187 CA CYS C 14 4.014 -8.242 -0.749 1.00 0.23 C ATOM 188 C CYS C 14 4.590 -9.555 -1.258 1.00 0.21 C ATOM 189 O CYS C 14 4.476 -9.887 -2.438 1.00 0.27 O ATOM 190 CB CYS C 14 5.116 -7.176 -0.744 1.00 0.31 C ATOM 191 SG CYS C 14 4.570 -5.515 -1.208 1.00 0.42 S ATOM 0 H CYS C 14 3.887 -7.888 1.322 1.00 0.22 H new ATOM 0 HA CYS C 14 3.213 -7.905 -1.408 1.00 0.23 H new ATOM 0 HB2 CYS C 14 5.556 -7.133 0.253 1.00 0.31 H new ATOM 0 HB3 CYS C 14 5.906 -7.487 -1.428 1.00 0.31 H new ATOM 196 N ARG C 15 5.191 -10.302 -0.344 1.00 0.21 N ATOM 197 CA ARG C 15 5.791 -11.587 -0.671 1.00 0.27 C ATOM 198 C ARG C 15 4.713 -12.588 -1.078 1.00 0.27 C ATOM 199 O ARG C 15 4.908 -13.397 -1.986 1.00 0.36 O ATOM 200 CB ARG C 15 6.576 -12.111 0.534 1.00 0.36 C ATOM 201 CG ARG C 15 7.316 -13.413 0.274 1.00 1.07 C ATOM 202 CD ARG C 15 7.990 -13.929 1.536 1.00 1.04 C ATOM 203 NE ARG C 15 8.747 -15.162 1.295 1.00 1.79 N ATOM 204 CZ ARG C 15 8.601 -16.285 2.003 1.00 2.20 C ATOM 205 NH1 ARG C 15 7.711 -16.354 2.985 1.00 2.17 N ATOM 206 NH2 ARG C 15 9.352 -17.344 1.728 1.00 3.06 N ATOM 0 H ARG C 15 5.276 -10.038 0.637 1.00 0.21 H new ATOM 0 HA ARG C 15 6.474 -11.457 -1.511 1.00 0.27 H new ATOM 0 HB2 ARG C 15 7.295 -11.352 0.843 1.00 0.36 H new ATOM 0 HB3 ARG C 15 5.888 -12.257 1.367 1.00 0.36 H new ATOM 0 HG2 ARG C 15 6.618 -14.162 -0.100 1.00 1.07 H new ATOM 0 HG3 ARG C 15 8.064 -13.259 -0.503 1.00 1.07 H new ATOM 0 HD2 ARG C 15 8.660 -13.164 1.927 1.00 1.04 H new ATOM 0 HD3 ARG C 15 7.235 -14.112 2.300 1.00 1.04 H new ATOM 0 HE ARG C 15 9.430 -15.162 0.537 1.00 1.79 H new ATOM 0 HH11 ARG C 15 7.131 -15.545 3.205 1.00 2.17 H new ATOM 0 HH12 ARG C 15 7.607 -17.216 3.520 1.00 2.17 H new ATOM 0 HH21 ARG C 15 10.040 -17.300 0.976 1.00 3.06 H new ATOM 0 HH22 ARG C 15 9.241 -18.202 2.268 1.00 3.06 H new ATOM 220 N ASP C 16 3.575 -12.516 -0.403 1.00 0.25 N ATOM 221 CA ASP C 16 2.439 -13.382 -0.707 1.00 0.35 C ATOM 222 C ASP C 16 1.729 -12.953 -1.993 1.00 0.40 C ATOM 223 O ASP C 16 0.962 -13.720 -2.576 1.00 0.55 O ATOM 224 CB ASP C 16 1.458 -13.375 0.470 1.00 0.39 C ATOM 225 CG ASP C 16 0.291 -14.323 0.274 1.00 1.04 C ATOM 226 OD1 ASP C 16 0.495 -15.553 0.370 1.00 0.99 O ATOM 227 OD2 ASP C 16 -0.838 -13.844 0.050 1.00 1.87 O ATOM 0 H ASP C 16 3.411 -11.864 0.364 1.00 0.25 H new ATOM 0 HA ASP C 16 2.815 -14.393 -0.864 1.00 0.35 H new ATOM 0 HB2 ASP C 16 1.991 -13.647 1.381 1.00 0.39 H new ATOM 0 HB3 ASP C 16 1.077 -12.364 0.613 1.00 0.39 H new ATOM 232 N GLY C 17 2.009 -11.738 -2.451 1.00 0.33 N ATOM 233 CA GLY C 17 1.378 -11.235 -3.661 1.00 0.42 C ATOM 234 C GLY C 17 0.151 -10.390 -3.366 1.00 0.37 C ATOM 235 O GLY C 17 -0.716 -10.212 -4.224 1.00 0.46 O ATOM 0 H GLY C 17 2.661 -11.091 -2.008 1.00 0.33 H new ATOM 0 HA2 GLY C 17 2.098 -10.641 -4.223 1.00 0.42 H new ATOM 0 HA3 GLY C 17 1.094 -12.075 -4.295 1.00 0.42 H new ATOM 239 N GLY C 18 0.076 -9.893 -2.140 1.00 0.27 N ATOM 240 CA GLY C 18 -1.026 -9.044 -1.733 1.00 0.30 C ATOM 241 C GLY C 18 -1.080 -7.724 -2.480 1.00 0.33 C ATOM 242 O GLY C 18 -0.123 -7.334 -3.152 1.00 0.41 O ATOM 0 H GLY C 18 0.768 -10.065 -1.411 1.00 0.27 H new ATOM 0 HA2 GLY C 18 -1.963 -9.579 -1.888 1.00 0.30 H new ATOM 0 HA3 GLY C 18 -0.946 -8.845 -0.664 1.00 0.30 H new ATOM 246 N GLU C 19 -2.204 -7.037 -2.350 1.00 0.44 N ATOM 247 CA GLU C 19 -2.424 -5.770 -3.026 1.00 0.55 C ATOM 248 C GLU C 19 -1.835 -4.615 -2.228 1.00 0.42 C ATOM 249 O GLU C 19 -1.650 -4.709 -1.011 1.00 0.45 O ATOM 250 CB GLU C 19 -3.920 -5.540 -3.239 1.00 0.83 C ATOM 251 CG GLU C 19 -4.555 -6.515 -4.215 1.00 1.15 C ATOM 252 CD GLU C 19 -4.062 -6.322 -5.633 1.00 1.59 C ATOM 253 OE1 GLU C 19 -3.057 -6.956 -6.009 1.00 2.16 O ATOM 254 OE2 GLU C 19 -4.673 -5.530 -6.381 1.00 1.93 O ATOM 0 H GLU C 19 -2.988 -7.342 -1.773 1.00 0.44 H new ATOM 0 HA GLU C 19 -1.923 -5.812 -3.993 1.00 0.55 H new ATOM 0 HB2 GLU C 19 -4.431 -5.616 -2.279 1.00 0.83 H new ATOM 0 HB3 GLU C 19 -4.074 -4.524 -3.602 1.00 0.83 H new ATOM 0 HG2 GLU C 19 -4.341 -7.535 -3.895 1.00 1.15 H new ATOM 0 HG3 GLU C 19 -5.638 -6.394 -4.191 1.00 1.15 H new ATOM 261 N LEU C 20 -1.548 -3.530 -2.926 1.00 0.40 N ATOM 262 CA LEU C 20 -1.011 -2.331 -2.310 1.00 0.34 C ATOM 263 C LEU C 20 -1.885 -1.146 -2.716 1.00 0.31 C ATOM 264 O LEU C 20 -2.060 -0.883 -3.905 1.00 0.38 O ATOM 265 CB LEU C 20 0.439 -2.124 -2.770 1.00 0.40 C ATOM 266 CG LEU C 20 1.326 -1.263 -1.860 1.00 0.42 C ATOM 267 CD1 LEU C 20 2.765 -1.295 -2.350 1.00 0.55 C ATOM 268 CD2 LEU C 20 0.836 0.175 -1.799 1.00 0.59 C ATOM 0 H LEU C 20 -1.681 -3.456 -3.935 1.00 0.40 H new ATOM 0 HA LEU C 20 -1.013 -2.424 -1.224 1.00 0.34 H new ATOM 0 HB2 LEU C 20 0.907 -3.103 -2.877 1.00 0.40 H new ATOM 0 HB3 LEU C 20 0.422 -1.669 -3.760 1.00 0.40 H new ATOM 0 HG LEU C 20 1.273 -1.681 -0.855 1.00 0.42 H new ATOM 0 HD11 LEU C 20 3.385 -0.681 -1.697 1.00 0.55 H new ATOM 0 HD12 LEU C 20 3.131 -2.322 -2.338 1.00 0.55 H new ATOM 0 HD13 LEU C 20 2.812 -0.905 -3.367 1.00 0.55 H new ATOM 0 HD21 LEU C 20 1.488 0.754 -1.146 1.00 0.59 H new ATOM 0 HD22 LEU C 20 0.849 0.607 -2.800 1.00 0.59 H new ATOM 0 HD23 LEU C 20 -0.181 0.197 -1.408 1.00 0.59 H new ATOM 280 N PHE C 21 -2.427 -0.435 -1.741 1.00 0.31 N ATOM 281 CA PHE C 21 -3.393 0.620 -2.024 1.00 0.32 C ATOM 282 C PHE C 21 -2.802 2.009 -1.772 1.00 0.29 C ATOM 283 O PHE C 21 -3.308 2.768 -0.945 1.00 0.35 O ATOM 284 CB PHE C 21 -4.653 0.413 -1.176 1.00 0.41 C ATOM 285 CG PHE C 21 -5.319 -0.919 -1.412 1.00 0.50 C ATOM 286 CD1 PHE C 21 -6.011 -1.165 -2.592 1.00 0.56 C ATOM 287 CD2 PHE C 21 -5.254 -1.925 -0.457 1.00 0.63 C ATOM 288 CE1 PHE C 21 -6.622 -2.385 -2.811 1.00 0.68 C ATOM 289 CE2 PHE C 21 -5.865 -3.146 -0.674 1.00 0.74 C ATOM 290 CZ PHE C 21 -6.549 -3.377 -1.848 1.00 0.75 C ATOM 0 H PHE C 21 -2.218 -0.566 -0.751 1.00 0.31 H new ATOM 0 HA PHE C 21 -3.656 0.563 -3.080 1.00 0.32 H new ATOM 0 HB2 PHE C 21 -4.391 0.498 -0.121 1.00 0.41 H new ATOM 0 HB3 PHE C 21 -5.364 1.210 -1.393 1.00 0.41 H new ATOM 0 HD1 PHE C 21 -6.072 -0.394 -3.346 1.00 0.56 H new ATOM 0 HD2 PHE C 21 -4.720 -1.752 0.466 1.00 0.63 H new ATOM 0 HE1 PHE C 21 -7.156 -2.564 -3.732 1.00 0.68 H new ATOM 0 HE2 PHE C 21 -5.806 -3.920 0.077 1.00 0.74 H new ATOM 0 HZ PHE C 21 -7.027 -4.331 -2.017 1.00 0.75 H new ATOM 300 N CYS C 22 -1.739 2.339 -2.500 1.00 0.23 N ATOM 301 CA CYS C 22 -1.077 3.637 -2.361 1.00 0.23 C ATOM 302 C CYS C 22 -0.339 4.023 -3.643 1.00 0.20 C ATOM 303 O CYS C 22 0.023 3.158 -4.444 1.00 0.25 O ATOM 304 CB CYS C 22 -0.092 3.603 -1.188 1.00 0.33 C ATOM 305 SG CYS C 22 -0.840 3.931 0.439 1.00 0.77 S ATOM 0 H CYS C 22 -1.315 1.725 -3.195 1.00 0.23 H new ATOM 0 HA CYS C 22 -1.845 4.386 -2.169 1.00 0.23 H new ATOM 0 HB2 CYS C 22 0.388 2.625 -1.162 1.00 0.33 H new ATOM 0 HB3 CYS C 22 0.692 4.338 -1.368 1.00 0.33 H new ATOM 310 N CYS C 23 -0.139 5.329 -3.836 1.00 0.20 N ATOM 311 CA CYS C 23 0.639 5.842 -4.966 1.00 0.21 C ATOM 312 C CYS C 23 2.119 5.580 -4.726 1.00 0.22 C ATOM 313 O CYS C 23 2.500 5.272 -3.604 1.00 0.24 O ATOM 314 CB CYS C 23 0.424 7.350 -5.125 1.00 0.22 C ATOM 315 SG CYS C 23 -1.274 7.890 -4.858 1.00 0.24 S ATOM 0 H CYS C 23 -0.508 6.054 -3.220 1.00 0.20 H new ATOM 0 HA CYS C 23 0.309 5.334 -5.872 1.00 0.21 H new ATOM 0 HB2 CYS C 23 1.074 7.874 -4.424 1.00 0.22 H new ATOM 0 HB3 CYS C 23 0.733 7.645 -6.128 1.00 0.22 H new ATOM 320 N ASP C 24 2.949 5.733 -5.755 1.00 0.25 N ATOM 321 CA ASP C 24 4.386 5.468 -5.632 1.00 0.29 C ATOM 322 C ASP C 24 4.982 6.195 -4.427 1.00 0.26 C ATOM 323 O ASP C 24 5.661 5.587 -3.603 1.00 0.28 O ATOM 324 CB ASP C 24 5.124 5.889 -6.908 1.00 0.37 C ATOM 325 CG ASP C 24 4.722 5.068 -8.116 1.00 1.26 C ATOM 326 OD1 ASP C 24 3.676 5.372 -8.728 1.00 2.23 O ATOM 327 OD2 ASP C 24 5.451 4.117 -8.465 1.00 1.26 O ATOM 0 H ASP C 24 2.655 6.038 -6.683 1.00 0.25 H new ATOM 0 HA ASP C 24 4.511 4.395 -5.485 1.00 0.29 H new ATOM 0 HB2 ASP C 24 4.924 6.942 -7.107 1.00 0.37 H new ATOM 0 HB3 ASP C 24 6.198 5.792 -6.750 1.00 0.37 H new ATOM 332 N THR C 25 4.690 7.485 -4.315 1.00 0.25 N ATOM 333 CA THR C 25 5.170 8.287 -3.197 1.00 0.26 C ATOM 334 C THR C 25 4.606 7.774 -1.870 1.00 0.20 C ATOM 335 O THR C 25 5.348 7.517 -0.921 1.00 0.23 O ATOM 336 CB THR C 25 4.784 9.773 -3.372 1.00 0.32 C ATOM 337 OG1 THR C 25 5.322 10.285 -4.601 1.00 0.75 O ATOM 338 CG2 THR C 25 5.297 10.609 -2.209 1.00 0.74 C ATOM 0 H THR C 25 4.121 7.999 -4.987 1.00 0.25 H new ATOM 0 HA THR C 25 6.256 8.200 -3.182 1.00 0.26 H new ATOM 0 HB THR C 25 3.696 9.836 -3.397 1.00 0.32 H new ATOM 0 HG1 THR C 25 5.069 11.227 -4.702 1.00 0.75 H new ATOM 0 HG21 THR C 25 5.012 11.651 -2.356 1.00 0.74 H new ATOM 0 HG22 THR C 25 4.864 10.242 -1.278 1.00 0.74 H new ATOM 0 HG23 THR C 25 6.383 10.534 -2.158 1.00 0.74 H new ATOM 346 N CYS C 26 3.293 7.595 -1.829 1.00 0.16 N ATOM 347 CA CYS C 26 2.596 7.204 -0.608 1.00 0.16 C ATOM 348 C CYS C 26 3.047 5.818 -0.123 1.00 0.16 C ATOM 349 O CYS C 26 3.218 5.596 1.077 1.00 0.21 O ATOM 350 CB CYS C 26 1.087 7.238 -0.867 1.00 0.17 C ATOM 351 SG CYS C 26 0.541 8.773 -1.656 1.00 0.20 S ATOM 0 H CYS C 26 2.682 7.716 -2.637 1.00 0.16 H new ATOM 0 HA CYS C 26 2.842 7.909 0.186 1.00 0.16 H new ATOM 0 HB2 CYS C 26 0.813 6.393 -1.499 1.00 0.17 H new ATOM 0 HB3 CYS C 26 0.559 7.113 0.078 1.00 0.17 H new ATOM 356 N SER C 27 3.265 4.907 -1.066 1.00 0.16 N ATOM 357 CA SER C 27 3.701 3.549 -0.756 1.00 0.21 C ATOM 358 C SER C 27 5.081 3.539 -0.111 1.00 0.22 C ATOM 359 O SER C 27 5.373 2.704 0.739 1.00 0.29 O ATOM 360 CB SER C 27 3.741 2.716 -2.033 1.00 0.26 C ATOM 361 OG SER C 27 2.474 2.677 -2.660 1.00 1.03 O ATOM 0 H SER C 27 3.145 5.088 -2.063 1.00 0.16 H new ATOM 0 HA SER C 27 2.987 3.123 -0.050 1.00 0.21 H new ATOM 0 HB2 SER C 27 4.477 3.134 -2.720 1.00 0.26 H new ATOM 0 HB3 SER C 27 4.065 1.702 -1.798 1.00 0.26 H new ATOM 0 HG SER C 27 2.280 3.551 -3.060 1.00 1.03 H new ATOM 367 N ARG C 28 5.929 4.462 -0.531 1.00 0.20 N ATOM 368 CA ARG C 28 7.296 4.524 -0.041 1.00 0.25 C ATOM 369 C ARG C 28 7.345 4.995 1.405 1.00 0.23 C ATOM 370 O ARG C 28 8.236 4.612 2.166 1.00 0.31 O ATOM 371 CB ARG C 28 8.118 5.457 -0.925 1.00 0.33 C ATOM 372 CG ARG C 28 8.349 4.919 -2.326 1.00 0.42 C ATOM 373 CD ARG C 28 8.958 5.971 -3.237 1.00 0.57 C ATOM 374 NE ARG C 28 9.154 5.466 -4.596 1.00 1.30 N ATOM 375 CZ ARG C 28 8.927 6.176 -5.699 1.00 1.57 C ATOM 376 NH1 ARG C 28 8.502 7.429 -5.616 1.00 1.41 N ATOM 377 NH2 ARG C 28 9.124 5.631 -6.890 1.00 2.57 N ATOM 0 H ARG C 28 5.694 5.182 -1.214 1.00 0.20 H new ATOM 0 HA ARG C 28 7.718 3.520 -0.080 1.00 0.25 H new ATOM 0 HB2 ARG C 28 7.611 6.420 -0.993 1.00 0.33 H new ATOM 0 HB3 ARG C 28 9.082 5.638 -0.450 1.00 0.33 H new ATOM 0 HG2 ARG C 28 9.008 4.052 -2.279 1.00 0.42 H new ATOM 0 HG3 ARG C 28 7.403 4.578 -2.746 1.00 0.42 H new ATOM 0 HD2 ARG C 28 8.310 6.847 -3.265 1.00 0.57 H new ATOM 0 HD3 ARG C 28 9.915 6.296 -2.828 1.00 0.57 H new ATOM 0 HE ARG C 28 9.486 4.508 -4.705 1.00 1.30 H new ATOM 0 HH11 ARG C 28 8.347 7.855 -4.703 1.00 1.41 H new ATOM 0 HH12 ARG C 28 8.330 7.967 -6.466 1.00 1.41 H new ATOM 0 HH21 ARG C 28 9.450 4.667 -6.962 1.00 2.57 H new ATOM 0 HH22 ARG C 28 8.950 6.175 -7.735 1.00 2.57 H new ATOM 391 N VAL C 29 6.383 5.820 1.786 1.00 0.20 N ATOM 392 CA VAL C 29 6.371 6.400 3.117 1.00 0.25 C ATOM 393 C VAL C 29 5.596 5.531 4.108 1.00 0.22 C ATOM 394 O VAL C 29 6.054 5.299 5.228 1.00 0.31 O ATOM 395 CB VAL C 29 5.781 7.826 3.105 1.00 0.31 C ATOM 396 CG1 VAL C 29 5.956 8.492 4.461 1.00 1.04 C ATOM 397 CG2 VAL C 29 6.426 8.666 2.014 1.00 0.89 C ATOM 0 H VAL C 29 5.602 6.102 1.193 1.00 0.20 H new ATOM 0 HA VAL C 29 7.410 6.452 3.443 1.00 0.25 H new ATOM 0 HB VAL C 29 4.714 7.749 2.894 1.00 0.31 H new ATOM 0 HG11 VAL C 29 5.533 9.496 4.430 1.00 1.04 H new ATOM 0 HG12 VAL C 29 5.443 7.905 5.223 1.00 1.04 H new ATOM 0 HG13 VAL C 29 7.017 8.552 4.702 1.00 1.04 H new ATOM 0 HG21 VAL C 29 5.995 9.667 2.023 1.00 0.89 H new ATOM 0 HG22 VAL C 29 7.499 8.731 2.192 1.00 0.89 H new ATOM 0 HG23 VAL C 29 6.246 8.203 1.044 1.00 0.89 H new ATOM 407 N PHE C 30 4.437 5.033 3.701 1.00 0.15 N ATOM 408 CA PHE C 30 3.586 4.275 4.617 1.00 0.17 C ATOM 409 C PHE C 30 3.301 2.879 4.080 1.00 0.17 C ATOM 410 O PHE C 30 2.166 2.413 4.134 1.00 0.25 O ATOM 411 CB PHE C 30 2.256 4.999 4.852 1.00 0.20 C ATOM 412 CG PHE C 30 2.387 6.430 5.299 1.00 0.32 C ATOM 413 CD1 PHE C 30 2.868 6.732 6.565 1.00 0.47 C ATOM 414 CD2 PHE C 30 2.047 7.473 4.449 1.00 0.41 C ATOM 415 CE1 PHE C 30 3.005 8.045 6.975 1.00 0.61 C ATOM 416 CE2 PHE C 30 2.185 8.787 4.854 1.00 0.54 C ATOM 417 CZ PHE C 30 2.595 9.076 6.129 1.00 0.62 C ATOM 0 H PHE C 30 4.065 5.136 2.757 1.00 0.15 H new ATOM 0 HA PHE C 30 4.126 4.190 5.560 1.00 0.17 H new ATOM 0 HB2 PHE C 30 1.676 4.973 3.929 1.00 0.20 H new ATOM 0 HB3 PHE C 30 1.687 4.449 5.602 1.00 0.20 H new ATOM 0 HD1 PHE C 30 3.139 5.932 7.238 1.00 0.47 H new ATOM 0 HD2 PHE C 30 1.671 7.255 3.460 1.00 0.41 H new ATOM 0 HE1 PHE C 30 3.426 8.271 7.943 1.00 0.61 H new ATOM 0 HE2 PHE C 30 1.969 9.589 4.163 1.00 0.54 H new ATOM 0 HZ PHE C 30 2.601 10.098 6.478 1.00 0.62 H new ATOM 427 N HIS C 31 4.342 2.210 3.595 1.00 0.17 N ATOM 428 CA HIS C 31 4.205 0.898 2.956 1.00 0.20 C ATOM 429 C HIS C 31 3.365 -0.063 3.800 1.00 0.22 C ATOM 430 O HIS C 31 2.444 -0.690 3.292 1.00 0.25 O ATOM 431 CB HIS C 31 5.595 0.300 2.696 1.00 0.26 C ATOM 432 CG HIS C 31 5.610 -0.888 1.770 1.00 0.28 C ATOM 433 ND1 HIS C 31 5.299 -0.828 0.428 1.00 0.34 N ATOM 434 CD2 HIS C 31 5.953 -2.180 2.013 1.00 0.33 C ATOM 435 CE1 HIS C 31 5.457 -2.060 -0.089 1.00 0.38 C ATOM 436 NE2 HIS C 31 5.854 -2.919 0.831 1.00 0.37 N ATOM 0 H HIS C 31 5.301 2.556 3.631 1.00 0.17 H new ATOM 0 HA HIS C 31 3.684 1.040 2.009 1.00 0.20 H new ATOM 0 HB2 HIS C 31 6.236 1.076 2.278 1.00 0.26 H new ATOM 0 HB3 HIS C 31 6.032 0.005 3.650 1.00 0.26 H new ATOM 0 HD1 HIS C 31 5.002 0.003 -0.083 1.00 0.34 H new ATOM 0 HD2 HIS C 31 6.255 -2.575 2.972 1.00 0.33 H new ATOM 0 HE1 HIS C 31 5.281 -2.314 -1.124 1.00 0.38 H new ATOM 444 N GLU C 32 3.649 -0.132 5.094 1.00 0.27 N ATOM 445 CA GLU C 32 2.974 -1.081 5.977 1.00 0.33 C ATOM 446 C GLU C 32 1.479 -0.774 6.080 1.00 0.35 C ATOM 447 O GLU C 32 0.636 -1.671 6.007 1.00 0.41 O ATOM 448 CB GLU C 32 3.605 -1.041 7.368 1.00 0.42 C ATOM 449 CG GLU C 32 5.086 -1.383 7.382 1.00 0.90 C ATOM 450 CD GLU C 32 5.375 -2.792 6.909 1.00 1.72 C ATOM 451 OE1 GLU C 32 4.678 -3.729 7.352 1.00 2.15 O ATOM 452 OE2 GLU C 32 6.311 -2.970 6.103 1.00 2.56 O ATOM 0 H GLU C 32 4.341 0.456 5.558 1.00 0.27 H new ATOM 0 HA GLU C 32 3.091 -2.078 5.552 1.00 0.33 H new ATOM 0 HB2 GLU C 32 3.468 -0.045 7.790 1.00 0.42 H new ATOM 0 HB3 GLU C 32 3.075 -1.738 8.017 1.00 0.42 H new ATOM 0 HG2 GLU C 32 5.622 -0.676 6.748 1.00 0.90 H new ATOM 0 HG3 GLU C 32 5.472 -1.260 8.394 1.00 0.90 H new ATOM 459 N ASP C 33 1.163 0.502 6.249 1.00 0.35 N ATOM 460 CA ASP C 33 -0.224 0.950 6.375 1.00 0.39 C ATOM 461 C ASP C 33 -0.957 0.835 5.047 1.00 0.38 C ATOM 462 O ASP C 33 -2.181 0.717 5.007 1.00 0.44 O ATOM 463 CB ASP C 33 -0.284 2.399 6.859 1.00 0.42 C ATOM 464 CG ASP C 33 0.009 2.551 8.337 1.00 0.88 C ATOM 465 OD1 ASP C 33 1.140 2.225 8.759 1.00 1.33 O ATOM 466 OD2 ASP C 33 -0.893 2.979 9.090 1.00 1.28 O ATOM 0 H ASP C 33 1.851 1.253 6.303 1.00 0.35 H new ATOM 0 HA ASP C 33 -0.710 0.305 7.107 1.00 0.39 H new ATOM 0 HB2 ASP C 33 0.431 2.994 6.291 1.00 0.42 H new ATOM 0 HB3 ASP C 33 -1.274 2.804 6.649 1.00 0.42 H new ATOM 471 N CYS C 34 -0.197 0.869 3.966 1.00 0.32 N ATOM 472 CA CYS C 34 -0.753 0.835 2.619 1.00 0.34 C ATOM 473 C CYS C 34 -1.196 -0.574 2.216 1.00 0.45 C ATOM 474 O CYS C 34 -1.772 -0.768 1.143 1.00 0.71 O ATOM 475 CB CYS C 34 0.276 1.380 1.628 1.00 0.37 C ATOM 476 SG CYS C 34 0.524 3.182 1.738 1.00 1.35 S ATOM 0 H CYS C 34 0.821 0.921 3.994 1.00 0.32 H new ATOM 0 HA CYS C 34 -1.643 1.464 2.604 1.00 0.34 H new ATOM 0 HB2 CYS C 34 1.230 0.881 1.798 1.00 0.37 H new ATOM 0 HB3 CYS C 34 -0.040 1.128 0.616 1.00 0.37 H new ATOM 481 N HIS C 35 -0.917 -1.556 3.067 1.00 0.36 N ATOM 482 CA HIS C 35 -1.340 -2.930 2.804 1.00 0.44 C ATOM 483 C HIS C 35 -2.451 -3.361 3.747 1.00 0.54 C ATOM 484 O HIS C 35 -3.278 -4.203 3.396 1.00 0.71 O ATOM 485 CB HIS C 35 -0.171 -3.905 2.944 1.00 0.37 C ATOM 486 CG HIS C 35 0.851 -3.789 1.862 1.00 0.36 C ATOM 487 ND1 HIS C 35 0.824 -4.515 0.692 1.00 0.36 N ATOM 488 CD2 HIS C 35 1.954 -3.013 1.795 1.00 0.39 C ATOM 489 CE1 HIS C 35 1.899 -4.169 -0.025 1.00 0.38 C ATOM 490 NE2 HIS C 35 2.616 -3.253 0.604 1.00 0.39 N ATOM 0 H HIS C 35 -0.404 -1.429 3.939 1.00 0.36 H new ATOM 0 HA HIS C 35 -1.711 -2.951 1.779 1.00 0.44 H new ATOM 0 HB2 HIS C 35 0.313 -3.739 3.906 1.00 0.37 H new ATOM 0 HB3 HIS C 35 -0.560 -4.923 2.954 1.00 0.37 H new ATOM 0 HD1 HIS C 35 0.113 -5.194 0.421 1.00 0.36 H new ATOM 0 HD2 HIS C 35 2.271 -2.313 2.554 1.00 0.39 H new ATOM 0 HE1 HIS C 35 2.149 -4.583 -0.991 1.00 0.38 H new ATOM 498 N ILE C 36 -2.467 -2.790 4.940 1.00 0.60 N ATOM 499 CA ILE C 36 -3.385 -3.221 5.982 1.00 0.78 C ATOM 500 C ILE C 36 -4.123 -2.021 6.561 1.00 0.98 C ATOM 501 O ILE C 36 -3.503 -1.003 6.859 1.00 1.18 O ATOM 502 CB ILE C 36 -2.625 -3.960 7.114 1.00 0.99 C ATOM 503 CG1 ILE C 36 -1.810 -5.124 6.537 1.00 1.04 C ATOM 504 CG2 ILE C 36 -3.589 -4.468 8.177 1.00 1.49 C ATOM 505 CD1 ILE C 36 -0.977 -5.858 7.566 1.00 1.31 C ATOM 0 H ILE C 36 -1.852 -2.023 5.212 1.00 0.60 H new ATOM 0 HA ILE C 36 -4.105 -3.908 5.537 1.00 0.78 H new ATOM 0 HB ILE C 36 -1.944 -3.251 7.584 1.00 0.99 H new ATOM 0 HG12 ILE C 36 -2.490 -5.831 6.063 1.00 1.04 H new ATOM 0 HG13 ILE C 36 -1.152 -4.742 5.756 1.00 1.04 H new ATOM 0 HG21 ILE C 36 -3.030 -4.982 8.959 1.00 1.49 H new ATOM 0 HG22 ILE C 36 -4.129 -3.626 8.611 1.00 1.49 H new ATOM 0 HG23 ILE C 36 -4.299 -5.160 7.724 1.00 1.49 H new ATOM 0 HD11 ILE C 36 -0.430 -6.667 7.081 1.00 1.31 H new ATOM 0 HD12 ILE C 36 -0.271 -5.165 8.024 1.00 1.31 H new ATOM 0 HD13 ILE C 36 -1.630 -6.271 8.335 1.00 1.31 H new ATOM 517 N PRO C 37 -5.452 -2.115 6.737 1.00 1.05 N ATOM 518 CA PRO C 37 -6.241 -3.310 6.411 1.00 0.99 C ATOM 519 C PRO C 37 -6.707 -3.352 4.950 1.00 1.12 C ATOM 520 O PRO C 37 -7.311 -2.400 4.454 1.00 1.33 O ATOM 521 CB PRO C 37 -7.437 -3.168 7.353 1.00 1.21 C ATOM 522 CG PRO C 37 -7.640 -1.695 7.495 1.00 1.36 C ATOM 523 CD PRO C 37 -6.291 -1.044 7.304 1.00 1.37 C ATOM 0 HA PRO C 37 -5.667 -4.229 6.530 1.00 0.99 H new ATOM 0 HB2 PRO C 37 -8.323 -3.651 6.942 1.00 1.21 H new ATOM 0 HB3 PRO C 37 -7.238 -3.634 8.318 1.00 1.21 H new ATOM 0 HG2 PRO C 37 -8.352 -1.331 6.755 1.00 1.36 H new ATOM 0 HG3 PRO C 37 -8.049 -1.455 8.476 1.00 1.36 H new ATOM 0 HD2 PRO C 37 -6.353 -0.188 6.632 1.00 1.37 H new ATOM 0 HD3 PRO C 37 -5.887 -0.679 8.248 1.00 1.37 H new ATOM 531 N PRO C 38 -6.463 -4.472 4.247 1.00 1.25 N ATOM 532 CA PRO C 38 -6.818 -4.604 2.829 1.00 1.62 C ATOM 533 C PRO C 38 -8.309 -4.844 2.607 1.00 1.90 C ATOM 534 O PRO C 38 -8.798 -4.781 1.479 1.00 2.49 O ATOM 535 CB PRO C 38 -6.017 -5.823 2.382 1.00 1.84 C ATOM 536 CG PRO C 38 -5.893 -6.661 3.609 1.00 1.65 C ATOM 537 CD PRO C 38 -5.820 -5.698 4.769 1.00 1.28 C ATOM 0 HA PRO C 38 -6.597 -3.692 2.274 1.00 1.62 H new ATOM 0 HB2 PRO C 38 -6.527 -6.362 1.584 1.00 1.84 H new ATOM 0 HB3 PRO C 38 -5.038 -5.535 1.998 1.00 1.84 H new ATOM 0 HG2 PRO C 38 -6.747 -7.330 3.712 1.00 1.65 H new ATOM 0 HG3 PRO C 38 -5.001 -7.286 3.565 1.00 1.65 H new ATOM 0 HD2 PRO C 38 -6.344 -6.084 5.643 1.00 1.28 H new ATOM 0 HD3 PRO C 38 -4.789 -5.512 5.071 1.00 1.28 H new ATOM 545 N VAL C 39 -9.030 -5.132 3.679 1.00 1.84 N ATOM 546 CA VAL C 39 -10.454 -5.413 3.575 1.00 2.19 C ATOM 547 C VAL C 39 -11.282 -4.270 4.150 1.00 2.54 C ATOM 548 O VAL C 39 -12.393 -4.003 3.694 1.00 3.09 O ATOM 549 CB VAL C 39 -10.827 -6.729 4.298 1.00 2.81 C ATOM 550 CG1 VAL C 39 -12.275 -7.110 4.028 1.00 3.38 C ATOM 551 CG2 VAL C 39 -9.892 -7.857 3.885 1.00 3.37 C ATOM 0 H VAL C 39 -8.656 -5.177 4.627 1.00 1.84 H new ATOM 0 HA VAL C 39 -10.679 -5.520 2.514 1.00 2.19 H new ATOM 0 HB VAL C 39 -10.714 -6.564 5.370 1.00 2.81 H new ATOM 0 HG11 VAL C 39 -12.510 -8.039 4.548 1.00 3.38 H new ATOM 0 HG12 VAL C 39 -12.932 -6.317 4.385 1.00 3.38 H new ATOM 0 HG13 VAL C 39 -12.421 -7.247 2.957 1.00 3.38 H new ATOM 0 HG21 VAL C 39 -10.174 -8.772 4.406 1.00 3.37 H new ATOM 0 HG22 VAL C 39 -9.965 -8.015 2.809 1.00 3.37 H new ATOM 0 HG23 VAL C 39 -8.867 -7.593 4.144 1.00 3.37 H new ATOM 561 N GLU C 40 -10.738 -3.582 5.140 1.00 2.95 N ATOM 562 CA GLU C 40 -11.499 -2.558 5.839 1.00 3.83 C ATOM 563 C GLU C 40 -11.195 -1.156 5.309 1.00 4.07 C ATOM 564 O GLU C 40 -12.024 -0.252 5.422 1.00 4.86 O ATOM 565 CB GLU C 40 -11.222 -2.630 7.342 1.00 4.77 C ATOM 566 CG GLU C 40 -12.240 -1.877 8.176 1.00 5.29 C ATOM 567 CD GLU C 40 -13.638 -2.441 8.024 1.00 5.77 C ATOM 568 OE1 GLU C 40 -14.307 -2.131 7.014 1.00 6.04 O ATOM 569 OE2 GLU C 40 -14.074 -3.194 8.913 1.00 6.17 O ATOM 0 H GLU C 40 -9.783 -3.711 5.476 1.00 2.95 H new ATOM 0 HA GLU C 40 -12.556 -2.752 5.657 1.00 3.83 H new ATOM 0 HB2 GLU C 40 -11.210 -3.675 7.653 1.00 4.77 H new ATOM 0 HB3 GLU C 40 -10.229 -2.226 7.541 1.00 4.77 H new ATOM 0 HG2 GLU C 40 -11.947 -1.916 9.225 1.00 5.29 H new ATOM 0 HG3 GLU C 40 -12.240 -0.827 7.884 1.00 5.29 H new ATOM 576 N ALA C 41 -10.016 -0.969 4.734 1.00 3.75 N ATOM 577 CA ALA C 41 -9.629 0.346 4.237 1.00 4.31 C ATOM 578 C ALA C 41 -9.942 0.486 2.754 1.00 3.91 C ATOM 579 O ALA C 41 -10.244 1.580 2.273 1.00 4.35 O ATOM 580 CB ALA C 41 -8.155 0.609 4.499 1.00 5.04 C ATOM 0 H ALA C 41 -9.317 -1.700 4.600 1.00 3.75 H new ATOM 0 HA ALA C 41 -10.213 1.092 4.777 1.00 4.31 H new ATOM 0 HB1 ALA C 41 -7.888 1.596 4.120 1.00 5.04 H new ATOM 0 HB2 ALA C 41 -7.963 0.568 5.571 1.00 5.04 H new ATOM 0 HB3 ALA C 41 -7.555 -0.148 3.994 1.00 5.04 H new ATOM 586 N GLU C 42 -9.898 -0.626 2.039 1.00 3.45 N ATOM 587 CA GLU C 42 -10.126 -0.614 0.607 1.00 3.39 C ATOM 588 C GLU C 42 -10.886 -1.867 0.190 1.00 3.01 C ATOM 589 O GLU C 42 -10.868 -2.872 0.904 1.00 3.48 O ATOM 590 CB GLU C 42 -8.792 -0.534 -0.134 1.00 3.87 C ATOM 591 CG GLU C 42 -8.718 0.610 -1.128 1.00 4.45 C ATOM 592 CD GLU C 42 -9.792 0.524 -2.189 1.00 4.95 C ATOM 593 OE1 GLU C 42 -9.633 -0.267 -3.140 1.00 5.36 O ATOM 594 OE2 GLU C 42 -10.793 1.257 -2.087 1.00 5.25 O ATOM 0 H GLU C 42 -9.706 -1.549 2.429 1.00 3.45 H new ATOM 0 HA GLU C 42 -10.723 0.261 0.350 1.00 3.39 H new ATOM 0 HB2 GLU C 42 -7.988 -0.425 0.593 1.00 3.87 H new ATOM 0 HB3 GLU C 42 -8.621 -1.473 -0.660 1.00 3.87 H new ATOM 0 HG2 GLU C 42 -8.812 1.557 -0.596 1.00 4.45 H new ATOM 0 HG3 GLU C 42 -7.738 0.609 -1.606 1.00 4.45 H new ATOM 601 N ARG C 43 -11.560 -1.807 -0.951 1.00 2.70 N ATOM 602 CA ARG C 43 -12.315 -2.948 -1.455 1.00 2.78 C ATOM 603 C ARG C 43 -12.030 -3.198 -2.930 1.00 2.37 C ATOM 604 O ARG C 43 -12.902 -3.675 -3.655 1.00 2.81 O ATOM 605 CB ARG C 43 -13.820 -2.748 -1.235 1.00 3.51 C ATOM 606 CG ARG C 43 -14.264 -2.880 0.220 1.00 4.14 C ATOM 607 CD ARG C 43 -14.156 -4.318 0.720 1.00 4.90 C ATOM 608 NE ARG C 43 -12.773 -4.796 0.750 1.00 5.50 N ATOM 609 CZ ARG C 43 -12.412 -6.065 0.569 1.00 6.34 C ATOM 610 NH1 ARG C 43 -13.335 -7.003 0.384 1.00 6.70 N ATOM 611 NH2 ARG C 43 -11.124 -6.397 0.575 1.00 7.08 N ATOM 0 H ARG C 43 -11.600 -0.980 -1.546 1.00 2.70 H new ATOM 0 HA ARG C 43 -11.992 -3.825 -0.894 1.00 2.78 H new ATOM 0 HB2 ARG C 43 -14.101 -1.760 -1.600 1.00 3.51 H new ATOM 0 HB3 ARG C 43 -14.364 -3.477 -1.836 1.00 3.51 H new ATOM 0 HG2 ARG C 43 -13.652 -2.231 0.847 1.00 4.14 H new ATOM 0 HG3 ARG C 43 -15.294 -2.538 0.318 1.00 4.14 H new ATOM 0 HD2 ARG C 43 -14.582 -4.385 1.721 1.00 4.90 H new ATOM 0 HD3 ARG C 43 -14.749 -4.969 0.077 1.00 4.90 H new ATOM 0 HE ARG C 43 -12.036 -4.111 0.921 1.00 5.50 H new ATOM 0 HH11 ARG C 43 -14.324 -6.752 0.380 1.00 6.70 H new ATOM 0 HH12 ARG C 43 -13.055 -7.974 0.246 1.00 6.70 H new ATOM 0 HH21 ARG C 43 -10.413 -5.680 0.718 1.00 7.08 H new ATOM 0 HH22 ARG C 43 -10.847 -7.369 0.436 1.00 7.08 H new ATOM 625 N THR C 44 -10.806 -2.859 -3.357 1.00 2.06 N ATOM 626 CA THR C 44 -10.305 -3.120 -4.722 1.00 2.06 C ATOM 627 C THR C 44 -11.147 -2.405 -5.799 1.00 2.16 C ATOM 628 O THR C 44 -12.267 -1.963 -5.531 1.00 2.44 O ATOM 629 CB THR C 44 -10.194 -4.648 -5.022 1.00 2.52 C ATOM 630 OG1 THR C 44 -11.459 -5.303 -4.902 1.00 2.71 O ATOM 631 CG2 THR C 44 -9.194 -5.313 -4.081 1.00 3.35 C ATOM 0 H THR C 44 -10.124 -2.390 -2.760 1.00 2.06 H new ATOM 0 HA THR C 44 -9.299 -2.702 -4.764 1.00 2.06 H new ATOM 0 HB THR C 44 -9.848 -4.746 -6.051 1.00 2.52 H new ATOM 0 HG1 THR C 44 -12.162 -4.634 -4.768 1.00 2.71 H new ATOM 0 HG21 THR C 44 -9.133 -6.377 -4.308 1.00 3.35 H new ATOM 0 HG22 THR C 44 -8.213 -4.857 -4.212 1.00 3.35 H new ATOM 0 HG23 THR C 44 -9.521 -5.180 -3.050 1.00 3.35 H new ATOM 639 N PRO C 45 -10.625 -2.242 -7.037 1.00 2.33 N ATOM 640 CA PRO C 45 -9.280 -2.691 -7.443 1.00 2.39 C ATOM 641 C PRO C 45 -8.143 -1.936 -6.753 1.00 2.07 C ATOM 642 O PRO C 45 -7.306 -2.545 -6.088 1.00 2.57 O ATOM 643 CB PRO C 45 -9.253 -2.433 -8.956 1.00 3.07 C ATOM 644 CG PRO C 45 -10.280 -1.380 -9.189 1.00 3.27 C ATOM 645 CD PRO C 45 -11.350 -1.612 -8.157 1.00 2.88 C ATOM 0 HA PRO C 45 -9.117 -3.732 -7.164 1.00 2.39 H new ATOM 0 HB2 PRO C 45 -8.267 -2.101 -9.282 1.00 3.07 H new ATOM 0 HB3 PRO C 45 -9.485 -3.340 -9.515 1.00 3.07 H new ATOM 0 HG2 PRO C 45 -9.848 -0.384 -9.087 1.00 3.27 H new ATOM 0 HG3 PRO C 45 -10.688 -1.449 -10.197 1.00 3.27 H new ATOM 0 HD2 PRO C 45 -11.823 -0.678 -7.853 1.00 2.88 H new ATOM 0 HD3 PRO C 45 -12.140 -2.260 -8.538 1.00 2.88 H new ATOM 653 N TRP C 46 -8.114 -0.618 -6.894 1.00 1.46 N ATOM 654 CA TRP C 46 -6.998 0.168 -6.386 1.00 1.16 C ATOM 655 C TRP C 46 -7.437 1.581 -6.024 1.00 0.93 C ATOM 656 O TRP C 46 -7.933 2.322 -6.872 1.00 1.34 O ATOM 657 CB TRP C 46 -5.875 0.225 -7.432 1.00 1.27 C ATOM 658 CG TRP C 46 -4.641 0.948 -6.974 1.00 1.17 C ATOM 659 CD1 TRP C 46 -3.569 0.406 -6.331 1.00 1.48 C ATOM 660 CD2 TRP C 46 -4.346 2.345 -7.136 1.00 1.05 C ATOM 661 NE1 TRP C 46 -2.628 1.374 -6.080 1.00 1.60 N ATOM 662 CE2 TRP C 46 -3.083 2.573 -6.561 1.00 1.34 C ATOM 663 CE3 TRP C 46 -5.029 3.423 -7.708 1.00 1.00 C ATOM 664 CZ2 TRP C 46 -2.488 3.833 -6.544 1.00 1.49 C ATOM 665 CZ3 TRP C 46 -4.438 4.672 -7.688 1.00 1.14 C ATOM 666 CH2 TRP C 46 -3.178 4.868 -7.111 1.00 1.35 C ATOM 0 H TRP C 46 -8.845 -0.074 -7.352 1.00 1.46 H new ATOM 0 HA TRP C 46 -6.629 -0.317 -5.482 1.00 1.16 H new ATOM 0 HB2 TRP C 46 -5.603 -0.793 -7.712 1.00 1.27 H new ATOM 0 HB3 TRP C 46 -6.255 0.712 -8.330 1.00 1.27 H new ATOM 0 HD1 TRP C 46 -3.473 -0.635 -6.058 1.00 1.48 H new ATOM 0 HE1 TRP C 46 -1.735 1.224 -5.611 1.00 1.60 H new ATOM 0 HE3 TRP C 46 -6.001 3.282 -8.157 1.00 1.00 H new ATOM 0 HZ2 TRP C 46 -1.516 3.986 -6.099 1.00 1.49 H new ATOM 0 HZ3 TRP C 46 -4.958 5.512 -8.125 1.00 1.14 H new ATOM 0 HH2 TRP C 46 -2.742 5.856 -7.114 1.00 1.35 H new ATOM 677 N ASN C 47 -7.259 1.933 -4.761 1.00 0.83 N ATOM 678 CA ASN C 47 -7.474 3.294 -4.285 1.00 0.68 C ATOM 679 C ASN C 47 -6.471 3.595 -3.186 1.00 0.56 C ATOM 680 O ASN C 47 -6.287 2.790 -2.276 1.00 0.75 O ATOM 681 CB ASN C 47 -8.898 3.484 -3.742 1.00 0.92 C ATOM 682 CG ASN C 47 -9.941 3.709 -4.823 1.00 1.64 C ATOM 683 OD1 ASN C 47 -11.068 3.226 -4.718 1.00 2.49 O ATOM 684 ND2 ASN C 47 -9.591 4.459 -5.857 1.00 2.18 N ATOM 0 H ASN C 47 -6.961 1.283 -4.034 1.00 0.83 H new ATOM 0 HA ASN C 47 -7.341 3.977 -5.124 1.00 0.68 H new ATOM 0 HB2 ASN C 47 -9.175 2.605 -3.160 1.00 0.92 H new ATOM 0 HB3 ASN C 47 -8.906 4.334 -3.060 1.00 0.92 H new ATOM 0 HD21 ASN C 47 -10.265 4.652 -6.598 1.00 2.18 H new ATOM 0 HD22 ASN C 47 -8.648 4.844 -5.912 1.00 2.18 H new ATOM 691 N CYS C 48 -5.809 4.735 -3.275 1.00 0.39 N ATOM 692 CA CYS C 48 -4.843 5.125 -2.262 1.00 0.28 C ATOM 693 C CYS C 48 -5.572 5.623 -1.025 1.00 0.25 C ATOM 694 O CYS C 48 -6.092 6.738 -1.008 1.00 0.27 O ATOM 695 CB CYS C 48 -3.916 6.211 -2.801 1.00 0.24 C ATOM 696 SG CYS C 48 -2.670 6.800 -1.629 1.00 0.19 S ATOM 0 H CYS C 48 -5.922 5.405 -4.035 1.00 0.39 H new ATOM 0 HA CYS C 48 -4.239 4.258 -1.996 1.00 0.28 H new ATOM 0 HB2 CYS C 48 -3.409 5.828 -3.687 1.00 0.24 H new ATOM 0 HB3 CYS C 48 -4.521 7.059 -3.122 1.00 0.24 H new ATOM 701 N ILE C 49 -5.593 4.788 0.004 1.00 0.27 N ATOM 702 CA ILE C 49 -6.333 5.082 1.227 1.00 0.34 C ATOM 703 C ILE C 49 -5.872 6.389 1.871 1.00 0.35 C ATOM 704 O ILE C 49 -6.667 7.100 2.481 1.00 0.46 O ATOM 705 CB ILE C 49 -6.225 3.925 2.249 1.00 0.39 C ATOM 706 CG1 ILE C 49 -4.757 3.567 2.525 1.00 0.38 C ATOM 707 CG2 ILE C 49 -6.997 2.708 1.750 1.00 0.46 C ATOM 708 CD1 ILE C 49 -4.582 2.420 3.497 1.00 0.47 C ATOM 0 H ILE C 49 -5.102 3.894 0.017 1.00 0.27 H new ATOM 0 HA ILE C 49 -7.378 5.194 0.937 1.00 0.34 H new ATOM 0 HB ILE C 49 -6.667 4.255 3.189 1.00 0.39 H new ATOM 0 HG12 ILE C 49 -4.272 3.311 1.583 1.00 0.38 H new ATOM 0 HG13 ILE C 49 -4.246 4.446 2.918 1.00 0.38 H new ATOM 0 HG21 ILE C 49 -6.913 1.901 2.478 1.00 0.46 H new ATOM 0 HG22 ILE C 49 -8.047 2.971 1.619 1.00 0.46 H new ATOM 0 HG23 ILE C 49 -6.583 2.381 0.796 1.00 0.46 H new ATOM 0 HD11 ILE C 49 -3.519 2.225 3.642 1.00 0.47 H new ATOM 0 HD12 ILE C 49 -5.037 2.680 4.453 1.00 0.47 H new ATOM 0 HD13 ILE C 49 -5.063 1.528 3.097 1.00 0.47 H new ATOM 720 N PHE C 50 -4.596 6.718 1.710 1.00 0.30 N ATOM 721 CA PHE C 50 -4.067 7.956 2.264 1.00 0.37 C ATOM 722 C PHE C 50 -4.517 9.170 1.457 1.00 0.40 C ATOM 723 O PHE C 50 -4.930 10.175 2.033 1.00 0.57 O ATOM 724 CB PHE C 50 -2.541 7.902 2.371 1.00 0.39 C ATOM 725 CG PHE C 50 -2.070 7.123 3.565 1.00 0.49 C ATOM 726 CD1 PHE C 50 -1.912 5.748 3.501 1.00 0.60 C ATOM 727 CD2 PHE C 50 -1.804 7.770 4.763 1.00 0.73 C ATOM 728 CE1 PHE C 50 -1.495 5.035 4.606 1.00 0.78 C ATOM 729 CE2 PHE C 50 -1.389 7.061 5.871 1.00 0.91 C ATOM 730 CZ PHE C 50 -1.234 5.693 5.793 1.00 0.89 C ATOM 0 H PHE C 50 -3.915 6.151 1.205 1.00 0.30 H new ATOM 0 HA PHE C 50 -4.473 8.064 3.270 1.00 0.37 H new ATOM 0 HB2 PHE C 50 -2.133 7.453 1.466 1.00 0.39 H new ATOM 0 HB3 PHE C 50 -2.149 8.917 2.427 1.00 0.39 H new ATOM 0 HD1 PHE C 50 -2.117 5.229 2.576 1.00 0.60 H new ATOM 0 HD2 PHE C 50 -1.923 8.841 4.829 1.00 0.73 H new ATOM 0 HE1 PHE C 50 -1.373 3.964 4.544 1.00 0.78 H new ATOM 0 HE2 PHE C 50 -1.186 7.576 6.798 1.00 0.91 H new ATOM 0 HZ PHE C 50 -0.909 5.136 6.659 1.00 0.89 H new ATOM 740 N CYS C 51 -4.471 9.078 0.130 1.00 0.27 N ATOM 741 CA CYS C 51 -4.919 10.188 -0.710 1.00 0.31 C ATOM 742 C CYS C 51 -6.430 10.371 -0.608 1.00 0.46 C ATOM 743 O CYS C 51 -6.935 11.480 -0.783 1.00 0.57 O ATOM 744 CB CYS C 51 -4.498 10.001 -2.169 1.00 0.24 C ATOM 745 SG CYS C 51 -2.772 10.429 -2.496 1.00 0.29 S ATOM 0 H CYS C 51 -4.134 8.262 -0.381 1.00 0.27 H new ATOM 0 HA CYS C 51 -4.434 11.091 -0.340 1.00 0.31 H new ATOM 0 HB2 CYS C 51 -4.665 8.962 -2.454 1.00 0.24 H new ATOM 0 HB3 CYS C 51 -5.140 10.613 -2.803 1.00 0.24 H new ATOM 750 N ARG C 52 -7.145 9.289 -0.304 1.00 0.53 N ATOM 751 CA ARG C 52 -8.581 9.370 -0.053 1.00 0.75 C ATOM 752 C ARG C 52 -8.845 10.225 1.181 1.00 0.88 C ATOM 753 O ARG C 52 -9.871 10.897 1.278 1.00 1.08 O ATOM 754 CB ARG C 52 -9.181 7.971 0.135 1.00 0.91 C ATOM 755 CG ARG C 52 -9.199 7.131 -1.134 1.00 1.41 C ATOM 756 CD ARG C 52 -10.186 7.677 -2.156 1.00 1.99 C ATOM 757 NE ARG C 52 -11.570 7.558 -1.695 1.00 2.73 N ATOM 758 CZ ARG C 52 -12.499 8.501 -1.847 1.00 3.62 C ATOM 759 NH1 ARG C 52 -12.196 9.664 -2.407 1.00 3.97 N ATOM 760 NH2 ARG C 52 -13.736 8.282 -1.417 1.00 4.55 N ATOM 0 H ARG C 52 -6.754 8.350 -0.226 1.00 0.53 H new ATOM 0 HA ARG C 52 -9.058 9.832 -0.917 1.00 0.75 H new ATOM 0 HB2 ARG C 52 -8.613 7.443 0.900 1.00 0.91 H new ATOM 0 HB3 ARG C 52 -10.201 8.071 0.507 1.00 0.91 H new ATOM 0 HG2 ARG C 52 -8.200 7.108 -1.569 1.00 1.41 H new ATOM 0 HG3 ARG C 52 -9.463 6.103 -0.886 1.00 1.41 H new ATOM 0 HD2 ARG C 52 -9.959 8.724 -2.357 1.00 1.99 H new ATOM 0 HD3 ARG C 52 -10.069 7.139 -3.097 1.00 1.99 H new ATOM 0 HE ARG C 52 -11.842 6.694 -1.225 1.00 2.73 H new ATOM 0 HH11 ARG C 52 -11.244 9.844 -2.726 1.00 3.97 H new ATOM 0 HH12 ARG C 52 -12.915 10.379 -2.519 1.00 3.97 H new ATOM 0 HH21 ARG C 52 -13.972 7.395 -0.972 1.00 4.55 H new ATOM 0 HH22 ARG C 52 -14.450 9.001 -1.531 1.00 4.55 H new ATOM 774 N MET C 53 -7.896 10.210 2.109 1.00 0.86 N ATOM 775 CA MET C 53 -8.000 11.009 3.324 1.00 1.07 C ATOM 776 C MET C 53 -7.490 12.423 3.076 1.00 1.75 C ATOM 777 O MET C 53 -7.666 13.313 3.908 1.00 2.25 O ATOM 778 CB MET C 53 -7.211 10.368 4.470 1.00 1.66 C ATOM 779 CG MET C 53 -7.684 8.972 4.832 1.00 2.21 C ATOM 780 SD MET C 53 -9.430 8.924 5.272 1.00 3.38 S ATOM 781 CE MET C 53 -9.638 7.174 5.587 1.00 3.99 C ATOM 0 H MET C 53 -7.044 9.652 2.043 1.00 0.86 H new ATOM 0 HA MET C 53 -9.052 11.053 3.607 1.00 1.07 H new ATOM 0 HB2 MET C 53 -6.157 10.325 4.194 1.00 1.66 H new ATOM 0 HB3 MET C 53 -7.284 11.006 5.351 1.00 1.66 H new ATOM 0 HG2 MET C 53 -7.507 8.303 3.990 1.00 2.21 H new ATOM 0 HG3 MET C 53 -7.092 8.597 5.667 1.00 2.21 H new ATOM 0 HE1 MET C 53 -10.671 6.976 5.873 1.00 3.99 H new ATOM 0 HE2 MET C 53 -9.397 6.611 4.686 1.00 3.99 H new ATOM 0 HE3 MET C 53 -8.973 6.868 6.395 1.00 3.99 H new ATOM 791 N LYS C 54 -6.855 12.625 1.929 1.00 2.39 N ATOM 792 CA LYS C 54 -6.348 13.941 1.562 1.00 3.47 C ATOM 793 C LYS C 54 -7.376 14.696 0.733 1.00 4.06 C ATOM 794 O LYS C 54 -7.287 15.912 0.576 1.00 4.54 O ATOM 795 CB LYS C 54 -5.031 13.837 0.781 1.00 4.30 C ATOM 796 CG LYS C 54 -3.908 13.140 1.538 1.00 4.89 C ATOM 797 CD LYS C 54 -3.655 13.771 2.903 1.00 5.90 C ATOM 798 CE LYS C 54 -3.274 15.243 2.796 1.00 6.69 C ATOM 799 NZ LYS C 54 -3.088 15.864 4.133 1.00 7.40 N ATOM 0 H LYS C 54 -6.679 11.896 1.238 1.00 2.39 H new ATOM 0 HA LYS C 54 -6.157 14.487 2.486 1.00 3.47 H new ATOM 0 HB2 LYS C 54 -5.215 13.299 -0.149 1.00 4.30 H new ATOM 0 HB3 LYS C 54 -4.703 14.840 0.510 1.00 4.30 H new ATOM 0 HG2 LYS C 54 -4.158 12.087 1.667 1.00 4.89 H new ATOM 0 HG3 LYS C 54 -2.994 13.180 0.946 1.00 4.89 H new ATOM 0 HD2 LYS C 54 -4.550 13.673 3.518 1.00 5.90 H new ATOM 0 HD3 LYS C 54 -2.858 13.227 3.410 1.00 5.90 H new ATOM 0 HE2 LYS C 54 -2.354 15.339 2.219 1.00 6.69 H new ATOM 0 HE3 LYS C 54 -4.050 15.780 2.250 1.00 6.69 H new ATOM 0 HZ1 LYS C 54 -2.830 16.865 4.018 1.00 7.40 H new ATOM 0 HZ2 LYS C 54 -3.973 15.795 4.674 1.00 7.40 H new ATOM 0 HZ3 LYS C 54 -2.330 15.368 4.644 1.00 7.40 H new ATOM 813 N GLU C 55 -8.350 13.966 0.202 1.00 4.51 N ATOM 814 CA GLU C 55 -9.417 14.575 -0.580 1.00 5.50 C ATOM 815 C GLU C 55 -10.427 15.258 0.339 1.00 6.29 C ATOM 816 O GLU C 55 -11.525 14.749 0.575 1.00 6.66 O ATOM 817 CB GLU C 55 -10.119 13.532 -1.457 1.00 5.86 C ATOM 818 CG GLU C 55 -9.209 12.878 -2.485 1.00 6.37 C ATOM 819 CD GLU C 55 -9.951 11.920 -3.393 1.00 7.01 C ATOM 820 OE1 GLU C 55 -10.636 12.392 -4.324 1.00 7.46 O ATOM 821 OE2 GLU C 55 -9.849 10.693 -3.188 1.00 7.31 O ATOM 0 H GLU C 55 -8.422 12.953 0.299 1.00 4.51 H new ATOM 0 HA GLU C 55 -8.971 15.325 -1.233 1.00 5.50 H new ATOM 0 HB2 GLU C 55 -10.542 12.758 -0.816 1.00 5.86 H new ATOM 0 HB3 GLU C 55 -10.952 14.008 -1.974 1.00 5.86 H new ATOM 0 HG2 GLU C 55 -8.734 13.651 -3.089 1.00 6.37 H new ATOM 0 HG3 GLU C 55 -8.412 12.341 -1.970 1.00 6.37 H new ATOM 828 N SER C 56 -10.037 16.405 0.864 1.00 6.83 N ATOM 829 CA SER C 56 -10.886 17.170 1.757 1.00 7.85 C ATOM 830 C SER C 56 -11.674 18.206 0.964 1.00 8.84 C ATOM 831 O SER C 56 -12.867 17.960 0.687 1.00 9.19 O ATOM 832 CB SER C 56 -10.036 17.845 2.836 1.00 8.01 C ATOM 833 OG SER C 56 -9.189 16.904 3.478 1.00 8.31 O ATOM 834 OXT SER C 56 -11.088 19.244 0.588 1.00 9.43 O ATOM 0 H SER C 56 -9.128 16.830 0.684 1.00 6.83 H new ATOM 0 HA SER C 56 -11.592 16.498 2.245 1.00 7.85 H new ATOM 0 HB2 SER C 56 -9.434 18.636 2.388 1.00 8.01 H new ATOM 0 HB3 SER C 56 -10.685 18.318 3.573 1.00 8.01 H new ATOM 0 HG SER C 56 -8.654 17.358 4.162 1.00 8.31 H new TER 840 SER C 56 HETATM 841 ZN ZN C 101 -1.526 8.505 -2.653 1.00 0.21 ZN HETATM 842 ZN ZN C 102 4.352 -4.235 0.683 1.00 0.33 ZN