USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 438 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 NoAdj-H: C 35 HIS HD1 : C 35 HIS ND1 : C 101 ZNZN :(H bumps) USER MOD Set 1.1: C 28 THR OG1 : rot 180:sc= 0.00106 USER MOD Set 1.2: C 29 HIS : no HD1:sc= 0 X(o=0.0011,f=0.087) USER MOD Single : C 1 GLY N :NH3+ -113:sc= 0.0543 (180deg=0) USER MOD Single : C 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : C 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : C 7 GLN : amide:sc= -0.16 K(o=-0.16,f=-2.1!) USER MOD Single : C 8 ASN : amide:sc= -0.0202 K(o=-0.02,f=-1.2) USER MOD Single : C 22 THR OG1 : rot 180:sc= 0 USER MOD Single : C 39 HIS : no HD1:sc= -0.314 X(o=-0.31,f=-0.092) USER MOD Single : C 44 THR OG1 : rot -150:sc= -0.936 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.00817 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot -42:sc= 0.73 USER MOD Single : C 61 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 22.951 13.456 -3.771 1.00 20.38 N ATOM 2 CA GLY C 1 21.695 12.876 -3.236 1.00 19.89 C ATOM 3 C GLY C 1 21.469 11.466 -3.734 1.00 19.10 C ATOM 4 O GLY C 1 21.972 11.091 -4.793 1.00 18.87 O ATOM 0 H1 GLY C 1 23.629 13.593 -2.994 1.00 20.38 H new ATOM 0 H2 GLY C 1 23.359 12.810 -4.476 1.00 20.38 H new ATOM 0 H3 GLY C 1 22.747 14.373 -4.218 1.00 20.38 H new ATOM 0 HA2 GLY C 1 21.731 12.875 -2.147 1.00 19.89 H new ATOM 0 HA3 GLY C 1 20.852 13.503 -3.527 1.00 19.89 H new ATOM 10 N ALA C 2 20.721 10.677 -2.977 1.00 18.81 N ATOM 11 CA ALA C 2 20.459 9.298 -3.348 1.00 18.18 C ATOM 12 C ALA C 2 18.982 8.973 -3.222 1.00 17.47 C ATOM 13 O ALA C 2 18.495 8.636 -2.143 1.00 17.29 O ATOM 14 CB ALA C 2 21.280 8.352 -2.489 1.00 18.51 C ATOM 0 H ALA C 2 20.286 10.970 -2.102 1.00 18.81 H new ATOM 0 HA ALA C 2 20.750 9.168 -4.390 1.00 18.18 H new ATOM 0 HB1 ALA C 2 21.072 7.323 -2.780 1.00 18.51 H new ATOM 0 HB2 ALA C 2 22.341 8.561 -2.629 1.00 18.51 H new ATOM 0 HB3 ALA C 2 21.018 8.493 -1.440 1.00 18.51 H new ATOM 20 N MET C 3 18.271 9.085 -4.329 1.00 17.21 N ATOM 21 CA MET C 3 16.857 8.760 -4.352 1.00 16.67 C ATOM 22 C MET C 3 16.685 7.259 -4.506 1.00 16.02 C ATOM 23 O MET C 3 16.200 6.584 -3.599 1.00 15.80 O ATOM 24 CB MET C 3 16.150 9.495 -5.495 1.00 16.93 C ATOM 25 CG MET C 3 16.271 11.007 -5.414 1.00 17.23 C ATOM 26 SD MET C 3 15.459 11.842 -6.791 1.00 17.56 S ATOM 27 CE MET C 3 15.879 13.549 -6.441 1.00 18.06 C ATOM 0 H MET C 3 18.649 9.398 -5.223 1.00 17.21 H new ATOM 0 HA MET C 3 16.406 9.081 -3.413 1.00 16.67 H new ATOM 0 HB2 MET C 3 16.564 9.156 -6.445 1.00 16.93 H new ATOM 0 HB3 MET C 3 15.095 9.223 -5.493 1.00 16.93 H new ATOM 0 HG2 MET C 3 15.836 11.353 -4.476 1.00 17.23 H new ATOM 0 HG3 MET C 3 17.325 11.283 -5.397 1.00 17.23 H new ATOM 0 HE1 MET C 3 15.448 14.194 -7.206 1.00 18.06 H new ATOM 0 HE2 MET C 3 15.482 13.829 -5.465 1.00 18.06 H new ATOM 0 HE3 MET C 3 16.963 13.664 -6.438 1.00 18.06 H new ATOM 37 N GLU C 4 17.116 6.741 -5.650 1.00 15.89 N ATOM 38 CA GLU C 4 17.042 5.316 -5.925 1.00 15.45 C ATOM 39 C GLU C 4 17.925 4.957 -7.114 1.00 14.85 C ATOM 40 O GLU C 4 18.900 4.215 -6.977 1.00 14.73 O ATOM 41 CB GLU C 4 15.593 4.899 -6.181 1.00 15.88 C ATOM 42 CG GLU C 4 15.425 3.434 -6.539 1.00 16.30 C ATOM 43 CD GLU C 4 13.990 2.974 -6.417 1.00 16.61 C ATOM 44 OE1 GLU C 4 13.086 3.693 -6.894 1.00 16.78 O ATOM 45 OE2 GLU C 4 13.761 1.890 -5.846 1.00 16.83 O ATOM 0 H GLU C 4 17.523 7.293 -6.405 1.00 15.89 H new ATOM 0 HA GLU C 4 17.407 4.773 -5.053 1.00 15.45 H new ATOM 0 HB2 GLU C 4 15.001 5.115 -5.291 1.00 15.88 H new ATOM 0 HB3 GLU C 4 15.188 5.508 -6.989 1.00 15.88 H new ATOM 0 HG2 GLU C 4 15.771 3.270 -7.559 1.00 16.30 H new ATOM 0 HG3 GLU C 4 16.055 2.829 -5.887 1.00 16.30 H new ATOM 52 N GLY C 5 17.596 5.504 -8.271 1.00 14.66 N ATOM 53 CA GLY C 5 18.372 5.238 -9.462 1.00 14.26 C ATOM 54 C GLY C 5 17.523 5.287 -10.714 1.00 13.87 C ATOM 55 O GLY C 5 16.519 5.998 -10.760 1.00 13.77 O ATOM 0 H GLY C 5 16.802 6.130 -8.408 1.00 14.66 H new ATOM 0 HA2 GLY C 5 19.177 5.969 -9.541 1.00 14.26 H new ATOM 0 HA3 GLY C 5 18.839 4.257 -9.379 1.00 14.26 H new ATOM 59 N GLN C 6 17.920 4.526 -11.724 1.00 13.82 N ATOM 60 CA GLN C 6 17.190 4.478 -12.986 1.00 13.64 C ATOM 61 C GLN C 6 16.098 3.415 -12.934 1.00 12.68 C ATOM 62 O GLN C 6 15.246 3.335 -13.822 1.00 12.45 O ATOM 63 CB GLN C 6 18.152 4.195 -14.140 1.00 14.30 C ATOM 64 CG GLN C 6 19.139 5.322 -14.390 1.00 14.92 C ATOM 65 CD GLN C 6 20.197 4.956 -15.411 1.00 15.49 C ATOM 66 OE1 GLN C 6 21.264 4.454 -15.061 1.00 15.79 O ATOM 67 NE2 GLN C 6 19.907 5.197 -16.677 1.00 15.80 N ATOM 0 H GLN C 6 18.747 3.930 -11.695 1.00 13.82 H new ATOM 0 HA GLN C 6 16.718 5.447 -13.151 1.00 13.64 H new ATOM 0 HB2 GLN C 6 18.703 3.279 -13.928 1.00 14.30 H new ATOM 0 HB3 GLN C 6 17.576 4.017 -15.048 1.00 14.30 H new ATOM 0 HG2 GLN C 6 18.598 6.204 -14.733 1.00 14.92 H new ATOM 0 HG3 GLN C 6 19.623 5.591 -13.451 1.00 14.92 H new ATOM 0 HE21 GLN C 6 19.010 5.615 -16.924 1.00 15.80 H new ATOM 0 HE22 GLN C 6 20.580 4.965 -17.407 1.00 15.80 H new ATOM 76 N GLN C 7 16.140 2.593 -11.897 1.00 12.28 N ATOM 77 CA GLN C 7 15.133 1.566 -11.688 1.00 11.51 C ATOM 78 C GLN C 7 13.816 2.200 -11.252 1.00 10.75 C ATOM 79 O GLN C 7 13.630 2.517 -10.080 1.00 10.49 O ATOM 80 CB GLN C 7 15.613 0.564 -10.634 1.00 11.80 C ATOM 81 CG GLN C 7 14.645 -0.583 -10.394 1.00 12.20 C ATOM 82 CD GLN C 7 14.471 -1.465 -11.611 1.00 12.74 C ATOM 83 OE1 GLN C 7 13.606 -1.220 -12.456 1.00 12.97 O ATOM 84 NE2 GLN C 7 15.286 -2.500 -11.705 1.00 13.13 N ATOM 0 H GLN C 7 16.867 2.619 -11.182 1.00 12.28 H new ATOM 0 HA GLN C 7 14.971 1.037 -12.627 1.00 11.51 H new ATOM 0 HB2 GLN C 7 16.575 0.157 -10.945 1.00 11.80 H new ATOM 0 HB3 GLN C 7 15.778 1.091 -9.694 1.00 11.80 H new ATOM 0 HG2 GLN C 7 15.004 -1.187 -9.561 1.00 12.20 H new ATOM 0 HG3 GLN C 7 13.676 -0.180 -10.101 1.00 12.20 H new ATOM 0 HE21 GLN C 7 15.987 -2.664 -10.983 1.00 13.13 H new ATOM 0 HE22 GLN C 7 15.214 -3.135 -12.500 1.00 13.13 H new ATOM 93 N ASN C 8 12.910 2.389 -12.202 1.00 10.61 N ATOM 94 CA ASN C 8 11.621 3.018 -11.918 1.00 10.12 C ATOM 95 C ASN C 8 10.620 2.005 -11.375 1.00 9.04 C ATOM 96 O ASN C 8 9.487 2.352 -11.042 1.00 8.88 O ATOM 97 CB ASN C 8 11.056 3.700 -13.168 1.00 10.85 C ATOM 98 CG ASN C 8 11.834 4.944 -13.557 1.00 11.31 C ATOM 99 OD1 ASN C 8 12.414 5.619 -12.706 1.00 11.47 O ATOM 100 ND2 ASN C 8 11.833 5.271 -14.840 1.00 11.74 N ATOM 0 H ASN C 8 13.041 2.117 -13.176 1.00 10.61 H new ATOM 0 HA ASN C 8 11.789 3.777 -11.154 1.00 10.12 H new ATOM 0 HB2 ASN C 8 11.067 2.994 -13.999 1.00 10.85 H new ATOM 0 HB3 ASN C 8 10.014 3.968 -12.992 1.00 10.85 H new ATOM 0 HD21 ASN C 8 12.325 6.108 -15.153 1.00 11.74 H new ATOM 0 HD22 ASN C 8 11.341 4.686 -15.515 1.00 11.74 H new ATOM 107 N LEU C 9 11.045 0.755 -11.291 1.00 8.49 N ATOM 108 CA LEU C 9 10.212 -0.300 -10.736 1.00 7.55 C ATOM 109 C LEU C 9 10.319 -0.294 -9.216 1.00 6.52 C ATOM 110 O LEU C 9 11.422 -0.225 -8.667 1.00 6.53 O ATOM 111 CB LEU C 9 10.642 -1.661 -11.290 1.00 7.88 C ATOM 112 CG LEU C 9 9.823 -2.858 -10.800 1.00 8.24 C ATOM 113 CD1 LEU C 9 8.384 -2.759 -11.279 1.00 8.67 C ATOM 114 CD2 LEU C 9 10.454 -4.159 -11.269 1.00 8.72 C ATOM 0 H LEU C 9 11.966 0.445 -11.601 1.00 8.49 H new ATOM 0 HA LEU C 9 9.175 -0.121 -11.021 1.00 7.55 H new ATOM 0 HB2 LEU C 9 10.586 -1.625 -12.378 1.00 7.88 H new ATOM 0 HB3 LEU C 9 11.687 -1.827 -11.029 1.00 7.88 H new ATOM 0 HG LEU C 9 9.819 -2.848 -9.710 1.00 8.24 H new ATOM 0 HD11 LEU C 9 7.821 -3.620 -10.919 1.00 8.67 H new ATOM 0 HD12 LEU C 9 7.934 -1.844 -10.893 1.00 8.67 H new ATOM 0 HD13 LEU C 9 8.364 -2.742 -12.369 1.00 8.67 H new ATOM 0 HD21 LEU C 9 9.860 -5.001 -10.913 1.00 8.72 H new ATOM 0 HD22 LEU C 9 10.488 -4.175 -12.358 1.00 8.72 H new ATOM 0 HD23 LEU C 9 11.467 -4.236 -10.873 1.00 8.72 H new ATOM 126 N ALA C 10 9.179 -0.338 -8.543 1.00 5.93 N ATOM 127 CA ALA C 10 9.153 -0.334 -7.087 1.00 5.15 C ATOM 128 C ALA C 10 9.703 -1.647 -6.539 1.00 4.09 C ATOM 129 O ALA C 10 9.210 -2.720 -6.880 1.00 3.79 O ATOM 130 CB ALA C 10 7.738 -0.094 -6.580 1.00 5.31 C ATOM 0 H ALA C 10 8.259 -0.377 -8.982 1.00 5.93 H new ATOM 0 HA ALA C 10 9.788 0.479 -6.733 1.00 5.15 H new ATOM 0 HB1 ALA C 10 7.737 -0.094 -5.490 1.00 5.31 H new ATOM 0 HB2 ALA C 10 7.380 0.869 -6.943 1.00 5.31 H new ATOM 0 HB3 ALA C 10 7.082 -0.885 -6.943 1.00 5.31 H new ATOM 136 N PRO C 11 10.743 -1.572 -5.695 1.00 4.05 N ATOM 137 CA PRO C 11 11.400 -2.750 -5.110 1.00 3.68 C ATOM 138 C PRO C 11 10.567 -3.433 -4.020 1.00 2.90 C ATOM 139 O PRO C 11 11.073 -3.719 -2.931 1.00 3.43 O ATOM 140 CB PRO C 11 12.688 -2.176 -4.524 1.00 4.66 C ATOM 141 CG PRO C 11 12.357 -0.763 -4.197 1.00 5.25 C ATOM 142 CD PRO C 11 11.362 -0.314 -5.234 1.00 5.02 C ATOM 0 HA PRO C 11 11.557 -3.531 -5.854 1.00 3.68 H new ATOM 0 HB2 PRO C 11 12.998 -2.726 -3.635 1.00 4.66 H new ATOM 0 HB3 PRO C 11 13.509 -2.235 -5.238 1.00 4.66 H new ATOM 0 HG2 PRO C 11 11.937 -0.684 -3.194 1.00 5.25 H new ATOM 0 HG3 PRO C 11 13.250 -0.139 -4.219 1.00 5.25 H new ATOM 0 HD2 PRO C 11 10.622 0.365 -4.811 1.00 5.02 H new ATOM 0 HD3 PRO C 11 11.849 0.216 -6.053 1.00 5.02 H new ATOM 150 N GLY C 12 9.298 -3.687 -4.314 1.00 2.28 N ATOM 151 CA GLY C 12 8.426 -4.353 -3.366 1.00 2.25 C ATOM 152 C GLY C 12 8.043 -3.464 -2.199 1.00 1.93 C ATOM 153 O GLY C 12 6.987 -2.822 -2.213 1.00 2.19 O ATOM 0 H GLY C 12 8.855 -3.441 -5.199 1.00 2.28 H new ATOM 0 HA2 GLY C 12 7.522 -4.682 -3.879 1.00 2.25 H new ATOM 0 HA3 GLY C 12 8.922 -5.247 -2.989 1.00 2.25 H new ATOM 157 N ALA C 13 8.903 -3.422 -1.190 1.00 1.67 N ATOM 158 CA ALA C 13 8.644 -2.641 0.007 1.00 1.63 C ATOM 159 C ALA C 13 9.096 -1.196 -0.173 1.00 1.27 C ATOM 160 O ALA C 13 10.116 -0.775 0.377 1.00 1.33 O ATOM 161 CB ALA C 13 9.336 -3.268 1.209 1.00 2.07 C ATOM 0 H ALA C 13 9.791 -3.924 -1.180 1.00 1.67 H new ATOM 0 HA ALA C 13 7.568 -2.639 0.183 1.00 1.63 H new ATOM 0 HB1 ALA C 13 9.132 -2.671 2.098 1.00 2.07 H new ATOM 0 HB2 ALA C 13 8.961 -4.280 1.358 1.00 2.07 H new ATOM 0 HB3 ALA C 13 10.411 -3.302 1.033 1.00 2.07 H new ATOM 167 N ARG C 14 8.323 -0.440 -0.942 1.00 1.06 N ATOM 168 CA ARG C 14 8.618 0.963 -1.187 1.00 0.77 C ATOM 169 C ARG C 14 7.428 1.641 -1.854 1.00 0.65 C ATOM 170 O ARG C 14 6.823 1.085 -2.772 1.00 0.73 O ATOM 171 CB ARG C 14 9.864 1.093 -2.064 1.00 0.75 C ATOM 172 CG ARG C 14 10.322 2.524 -2.280 1.00 1.01 C ATOM 173 CD ARG C 14 11.668 2.567 -2.980 1.00 1.12 C ATOM 174 NE ARG C 14 12.165 3.929 -3.127 1.00 1.74 N ATOM 175 CZ ARG C 14 13.443 4.274 -2.991 1.00 2.20 C ATOM 176 NH1 ARG C 14 14.361 3.355 -2.720 1.00 2.19 N ATOM 177 NH2 ARG C 14 13.796 5.542 -3.134 1.00 3.18 N ATOM 0 H ARG C 14 7.482 -0.779 -1.409 1.00 1.06 H new ATOM 0 HA ARG C 14 8.809 1.455 -0.233 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.677 0.527 -1.608 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.662 0.637 -3.033 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.582 3.060 -2.874 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.391 3.036 -1.320 1.00 1.01 H new ATOM 0 HD2 ARG C 14 12.389 1.977 -2.415 1.00 1.12 H new ATOM 0 HD3 ARG C 14 11.580 2.105 -3.963 1.00 1.12 H new ATOM 0 HE ARG C 14 11.492 4.663 -3.348 1.00 1.74 H new ATOM 0 HH11 ARG C 14 14.089 2.378 -2.615 1.00 2.19 H new ATOM 0 HH12 ARG C 14 15.339 3.626 -2.617 1.00 2.19 H new ATOM 0 HH21 ARG C 14 13.090 6.247 -3.347 1.00 3.18 H new ATOM 0 HH22 ARG C 14 14.774 5.814 -3.031 1.00 3.18 H new ATOM 191 N CYS C 15 7.088 2.830 -1.376 1.00 0.53 N ATOM 192 CA CYS C 15 5.984 3.593 -1.934 1.00 0.46 C ATOM 193 C CYS C 15 6.409 4.232 -3.253 1.00 0.42 C ATOM 194 O CYS C 15 7.128 5.234 -3.273 1.00 0.40 O ATOM 195 CB CYS C 15 5.550 4.659 -0.923 1.00 0.46 C ATOM 196 SG CYS C 15 4.230 5.774 -1.466 1.00 0.48 S ATOM 0 H CYS C 15 7.565 3.288 -0.599 1.00 0.53 H new ATOM 0 HA CYS C 15 5.140 2.933 -2.135 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.223 4.157 -0.013 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.421 5.259 -0.661 1.00 0.46 H new ATOM 201 N GLY C 16 5.941 3.657 -4.351 1.00 0.56 N ATOM 202 CA GLY C 16 6.332 4.128 -5.666 1.00 0.65 C ATOM 203 C GLY C 16 5.516 5.318 -6.114 1.00 0.54 C ATOM 204 O GLY C 16 5.803 5.921 -7.146 1.00 0.61 O ATOM 0 H GLY C 16 5.294 2.868 -4.355 1.00 0.56 H new ATOM 0 HA2 GLY C 16 7.388 4.398 -5.654 1.00 0.65 H new ATOM 0 HA3 GLY C 16 6.218 3.319 -6.388 1.00 0.65 H new ATOM 208 N VAL C 17 4.503 5.663 -5.332 1.00 0.52 N ATOM 209 CA VAL C 17 3.637 6.786 -5.660 1.00 0.65 C ATOM 210 C VAL C 17 4.384 8.110 -5.494 1.00 0.66 C ATOM 211 O VAL C 17 4.127 9.075 -6.213 1.00 0.86 O ATOM 212 CB VAL C 17 2.367 6.793 -4.786 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.396 7.865 -5.255 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.701 5.427 -4.797 1.00 0.94 C ATOM 0 H VAL C 17 4.261 5.181 -4.466 1.00 0.52 H new ATOM 0 HA VAL C 17 3.337 6.672 -6.702 1.00 0.65 H new ATOM 0 HB VAL C 17 2.661 7.023 -3.762 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.507 7.852 -4.624 1.00 1.04 H new ATOM 0 HG12 VAL C 17 1.874 8.843 -5.189 1.00 1.04 H new ATOM 0 HG13 VAL C 17 1.110 7.670 -6.289 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.807 5.453 -4.174 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.424 5.165 -5.818 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.393 4.681 -4.406 1.00 0.94 H new ATOM 224 N CYS C 18 5.317 8.151 -4.551 1.00 0.55 N ATOM 225 CA CYS C 18 6.144 9.334 -4.363 1.00 0.70 C ATOM 226 C CYS C 18 7.592 9.029 -4.735 1.00 0.68 C ATOM 227 O CYS C 18 8.276 9.850 -5.347 1.00 0.84 O ATOM 228 CB CYS C 18 6.055 9.846 -2.920 1.00 0.82 C ATOM 229 SG CYS C 18 6.567 8.647 -1.670 1.00 0.82 S ATOM 0 H CYS C 18 5.518 7.384 -3.909 1.00 0.55 H new ATOM 0 HA CYS C 18 5.770 10.119 -5.020 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.674 10.738 -2.825 1.00 0.82 H new ATOM 0 HB3 CYS C 18 5.027 10.148 -2.717 1.00 0.82 H new ATOM 234 N GLY C 19 8.048 7.837 -4.375 1.00 0.60 N ATOM 235 CA GLY C 19 9.402 7.442 -4.688 1.00 0.67 C ATOM 236 C GLY C 19 10.193 7.095 -3.449 1.00 0.68 C ATOM 237 O GLY C 19 11.300 6.573 -3.538 1.00 0.77 O ATOM 0 H GLY C 19 7.502 7.138 -3.872 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.383 6.582 -5.358 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.901 8.251 -5.222 1.00 0.67 H new ATOM 241 N ASP C 20 9.627 7.384 -2.289 1.00 0.70 N ATOM 242 CA ASP C 20 10.289 7.093 -1.024 1.00 0.70 C ATOM 243 C ASP C 20 9.622 5.925 -0.315 1.00 0.52 C ATOM 244 O ASP C 20 8.397 5.802 -0.310 1.00 0.44 O ATOM 245 CB ASP C 20 10.279 8.318 -0.106 1.00 0.80 C ATOM 246 CG ASP C 20 11.304 9.365 -0.497 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.051 10.118 -1.464 1.00 2.10 O ATOM 248 OD2 ASP C 20 12.376 9.426 0.138 1.00 1.40 O ATOM 0 H ASP C 20 8.710 7.820 -2.195 1.00 0.70 H new ATOM 0 HA ASP C 20 11.321 6.827 -1.251 1.00 0.70 H new ATOM 0 HB2 ASP C 20 9.286 8.767 -0.121 1.00 0.80 H new ATOM 0 HB3 ASP C 20 10.469 7.998 0.919 1.00 0.80 H new ATOM 253 N GLY C 21 10.437 5.063 0.274 1.00 0.55 N ATOM 254 CA GLY C 21 9.920 3.970 1.073 1.00 0.51 C ATOM 255 C GLY C 21 10.157 4.215 2.545 1.00 0.45 C ATOM 256 O GLY C 21 9.849 3.376 3.387 1.00 0.51 O ATOM 0 H GLY C 21 11.454 5.101 0.212 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.852 3.853 0.888 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.400 3.038 0.774 1.00 0.51 H new ATOM 260 N THR C 22 10.722 5.372 2.844 1.00 0.44 N ATOM 261 CA THR C 22 11.004 5.767 4.210 1.00 0.46 C ATOM 262 C THR C 22 9.707 6.085 4.951 1.00 0.39 C ATOM 263 O THR C 22 8.846 6.803 4.427 1.00 0.41 O ATOM 264 CB THR C 22 11.934 6.992 4.229 1.00 0.60 C ATOM 265 OG1 THR C 22 13.063 6.747 3.377 1.00 1.06 O ATOM 266 CG2 THR C 22 12.417 7.291 5.640 1.00 0.90 C ATOM 0 H THR C 22 10.997 6.063 2.146 1.00 0.44 H new ATOM 0 HA THR C 22 11.501 4.938 4.714 1.00 0.46 H new ATOM 0 HB THR C 22 11.375 7.855 3.869 1.00 0.60 H new ATOM 0 HG1 THR C 22 13.656 7.527 3.387 1.00 1.06 H new ATOM 0 HG21 THR C 22 13.073 8.162 5.623 1.00 0.90 H new ATOM 0 HG22 THR C 22 11.560 7.494 6.282 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.965 6.432 6.027 1.00 0.90 H new ATOM 274 N ASP C 23 9.573 5.533 6.158 1.00 0.41 N ATOM 275 CA ASP C 23 8.360 5.682 6.962 1.00 0.45 C ATOM 276 C ASP C 23 7.155 5.199 6.173 1.00 0.38 C ATOM 277 O ASP C 23 6.140 5.892 6.061 1.00 0.42 O ATOM 278 CB ASP C 23 8.164 7.136 7.407 1.00 0.59 C ATOM 279 CG ASP C 23 9.160 7.562 8.461 1.00 1.39 C ATOM 280 OD1 ASP C 23 8.950 7.248 9.649 1.00 1.75 O ATOM 281 OD2 ASP C 23 10.162 8.216 8.107 1.00 2.23 O ATOM 0 H ASP C 23 10.299 4.972 6.604 1.00 0.41 H new ATOM 0 HA ASP C 23 8.466 5.073 7.860 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.254 7.792 6.541 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.154 7.260 7.797 1.00 0.59 H new ATOM 286 N VAL C 24 7.284 4.006 5.616 1.00 0.33 N ATOM 287 CA VAL C 24 6.265 3.447 4.749 1.00 0.31 C ATOM 288 C VAL C 24 5.243 2.655 5.562 1.00 0.32 C ATOM 289 O VAL C 24 5.559 2.127 6.632 1.00 0.39 O ATOM 290 CB VAL C 24 6.905 2.546 3.665 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.302 1.188 4.222 1.00 1.14 C ATOM 292 CG2 VAL C 24 5.992 2.409 2.467 1.00 1.16 C ATOM 0 H VAL C 24 8.095 3.402 5.752 1.00 0.33 H new ATOM 0 HA VAL C 24 5.750 4.270 4.254 1.00 0.31 H new ATOM 0 HB VAL C 24 7.822 3.033 3.332 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.747 0.586 3.430 1.00 1.14 H new ATOM 0 HG12 VAL C 24 8.025 1.322 5.026 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.418 0.681 4.610 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.465 1.771 1.720 1.00 1.16 H new ATOM 0 HG22 VAL C 24 5.047 1.964 2.779 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.805 3.393 2.038 1.00 1.16 H new ATOM 302 N LEU C 25 4.015 2.595 5.068 1.00 0.29 N ATOM 303 CA LEU C 25 2.952 1.863 5.737 1.00 0.30 C ATOM 304 C LEU C 25 2.740 0.516 5.066 1.00 0.30 C ATOM 305 O LEU C 25 3.139 0.315 3.917 1.00 0.34 O ATOM 306 CB LEU C 25 1.648 2.668 5.717 1.00 0.31 C ATOM 307 CG LEU C 25 1.708 4.022 6.422 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.371 4.737 6.317 1.00 0.39 C ATOM 309 CD2 LEU C 25 2.105 3.844 7.878 1.00 0.48 C ATOM 0 H LEU C 25 3.730 3.048 4.200 1.00 0.29 H new ATOM 0 HA LEU C 25 3.246 1.701 6.774 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.355 2.829 4.679 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.863 2.070 6.180 1.00 0.31 H new ATOM 0 HG LEU C 25 2.464 4.635 5.931 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.432 5.700 6.825 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.125 4.896 5.267 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.404 4.129 6.784 1.00 0.39 H new ATOM 0 HD21 LEU C 25 2.143 4.818 8.366 1.00 0.48 H new ATOM 0 HD22 LEU C 25 1.371 3.214 8.381 1.00 0.48 H new ATOM 0 HD23 LEU C 25 3.086 3.372 7.933 1.00 0.48 H new ATOM 321 N ARG C 26 2.112 -0.398 5.784 1.00 0.31 N ATOM 322 CA ARG C 26 1.873 -1.738 5.280 1.00 0.33 C ATOM 323 C ARG C 26 0.396 -2.071 5.399 1.00 0.29 C ATOM 324 O ARG C 26 -0.226 -1.782 6.423 1.00 0.35 O ATOM 325 CB ARG C 26 2.684 -2.751 6.089 1.00 0.42 C ATOM 326 CG ARG C 26 3.285 -3.870 5.255 1.00 0.98 C ATOM 327 CD ARG C 26 4.434 -3.362 4.398 1.00 0.95 C ATOM 328 NE ARG C 26 5.420 -2.628 5.193 1.00 1.64 N ATOM 329 CZ ARG C 26 6.738 -2.785 5.094 1.00 2.21 C ATOM 330 NH1 ARG C 26 7.255 -3.668 4.248 1.00 2.24 N ATOM 331 NH2 ARG C 26 7.545 -2.060 5.858 1.00 3.18 N ATOM 0 H ARG C 26 1.756 -0.234 6.726 1.00 0.31 H new ATOM 0 HA ARG C 26 2.177 -1.783 4.234 1.00 0.33 H new ATOM 0 HB2 ARG C 26 3.487 -2.227 6.607 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.042 -3.187 6.854 1.00 0.42 H new ATOM 0 HG2 ARG C 26 3.641 -4.665 5.911 1.00 0.98 H new ATOM 0 HG3 ARG C 26 2.516 -4.304 4.616 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.919 -4.204 3.904 1.00 0.95 H new ATOM 0 HD3 ARG C 26 4.044 -2.714 3.614 1.00 0.95 H new ATOM 0 HE ARG C 26 5.073 -1.949 5.870 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.640 -4.236 3.664 1.00 2.24 H new ATOM 0 HH12 ARG C 26 8.267 -3.779 4.182 1.00 2.24 H new ATOM 0 HH21 ARG C 26 7.155 -1.386 6.517 1.00 3.18 H new ATOM 0 HH22 ARG C 26 8.556 -2.176 5.786 1.00 3.18 H new ATOM 345 N CYS C 27 -0.175 -2.665 4.359 1.00 0.29 N ATOM 346 CA CYS C 27 -1.563 -3.087 4.422 1.00 0.24 C ATOM 347 C CYS C 27 -1.721 -4.223 5.431 1.00 0.24 C ATOM 348 O CYS C 27 -0.839 -5.071 5.569 1.00 0.30 O ATOM 349 CB CYS C 27 -2.094 -3.533 3.053 1.00 0.29 C ATOM 350 SG CYS C 27 -3.846 -3.958 3.133 1.00 0.37 S ATOM 0 H CYS C 27 0.295 -2.862 3.476 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.150 -2.225 4.741 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.944 -2.735 2.326 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.525 -4.394 2.703 1.00 0.29 H new ATOM 355 N THR C 28 -2.837 -4.217 6.149 1.00 0.25 N ATOM 356 CA THR C 28 -3.130 -5.255 7.124 1.00 0.31 C ATOM 357 C THR C 28 -3.848 -6.432 6.472 1.00 0.33 C ATOM 358 O THR C 28 -3.807 -7.556 6.973 1.00 0.44 O ATOM 359 CB THR C 28 -4.000 -4.702 8.269 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.173 -4.074 7.732 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.222 -3.697 9.107 1.00 0.72 C ATOM 0 H THR C 28 -3.557 -3.499 6.072 1.00 0.25 H new ATOM 0 HA THR C 28 -2.178 -5.599 7.529 1.00 0.31 H new ATOM 0 HB THR C 28 -4.291 -5.535 8.908 1.00 0.39 H new ATOM 0 HG1 THR C 28 -5.722 -3.726 8.465 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.858 -3.322 9.908 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.346 -4.182 9.537 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.904 -2.866 8.477 1.00 0.72 H new ATOM 369 N HIS C 29 -4.502 -6.169 5.347 1.00 0.31 N ATOM 370 CA HIS C 29 -5.255 -7.200 4.641 1.00 0.36 C ATOM 371 C HIS C 29 -4.415 -7.834 3.541 1.00 0.34 C ATOM 372 O HIS C 29 -4.583 -9.006 3.215 1.00 0.40 O ATOM 373 CB HIS C 29 -6.541 -6.624 4.040 1.00 0.41 C ATOM 374 CG HIS C 29 -7.601 -6.296 5.050 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.763 -7.021 5.175 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.684 -5.298 5.961 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.516 -6.483 6.116 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.884 -5.438 6.608 1.00 1.43 N ATOM 0 H HIS C 29 -4.526 -5.251 4.904 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.518 -7.968 5.368 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -6.295 -5.720 3.482 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.946 -7.340 3.325 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.943 -4.534 6.144 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.486 -6.840 6.429 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -9.231 -4.831 7.350 1.00 1.43 H new ATOM 387 N CYS C 30 -3.504 -7.056 2.976 1.00 0.29 N ATOM 388 CA CYS C 30 -2.661 -7.536 1.888 1.00 0.33 C ATOM 389 C CYS C 30 -1.227 -7.071 2.107 1.00 0.31 C ATOM 390 O CYS C 30 -0.925 -6.419 3.105 1.00 0.31 O ATOM 391 CB CYS C 30 -3.171 -7.023 0.534 1.00 0.42 C ATOM 392 SG CYS C 30 -4.872 -6.414 0.550 1.00 0.79 S ATOM 0 H CYS C 30 -3.329 -6.090 3.252 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.696 -8.625 1.879 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.515 -6.221 0.194 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.095 -7.828 -0.197 1.00 0.42 H new ATOM 397 N ALA C 31 -0.356 -7.391 1.171 1.00 0.34 N ATOM 398 CA ALA C 31 1.044 -7.020 1.266 1.00 0.37 C ATOM 399 C ALA C 31 1.345 -5.855 0.336 1.00 0.36 C ATOM 400 O ALA C 31 1.258 -5.987 -0.886 1.00 0.42 O ATOM 401 CB ALA C 31 1.933 -8.210 0.937 1.00 0.47 C ATOM 0 H ALA C 31 -0.595 -7.912 0.328 1.00 0.34 H new ATOM 0 HA ALA C 31 1.253 -6.709 2.289 1.00 0.37 H new ATOM 0 HB1 ALA C 31 2.979 -7.914 1.013 1.00 0.47 H new ATOM 0 HB2 ALA C 31 1.733 -9.019 1.639 1.00 0.47 H new ATOM 0 HB3 ALA C 31 1.725 -8.550 -0.077 1.00 0.47 H new ATOM 407 N ALA C 32 1.701 -4.719 0.921 1.00 0.32 N ATOM 408 CA ALA C 32 1.981 -3.515 0.156 1.00 0.35 C ATOM 409 C ALA C 32 2.630 -2.462 1.038 1.00 0.33 C ATOM 410 O ALA C 32 2.146 -2.178 2.135 1.00 0.40 O ATOM 411 CB ALA C 32 0.702 -2.964 -0.464 1.00 0.37 C ATOM 0 H ALA C 32 1.803 -4.608 1.930 1.00 0.32 H new ATOM 0 HA ALA C 32 2.673 -3.774 -0.645 1.00 0.35 H new ATOM 0 HB1 ALA C 32 0.932 -2.063 -1.033 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.268 -3.711 -1.128 1.00 0.37 H new ATOM 0 HB3 ALA C 32 -0.010 -2.723 0.325 1.00 0.37 H new ATOM 417 N ALA C 33 3.737 -1.912 0.565 1.00 0.38 N ATOM 418 CA ALA C 33 4.401 -0.805 1.233 1.00 0.38 C ATOM 419 C ALA C 33 4.091 0.487 0.499 1.00 0.37 C ATOM 420 O ALA C 33 4.525 0.689 -0.637 1.00 0.42 O ATOM 421 CB ALA C 33 5.898 -1.045 1.292 1.00 0.45 C ATOM 0 H ALA C 33 4.199 -2.220 -0.291 1.00 0.38 H new ATOM 0 HA ALA C 33 4.033 -0.727 2.256 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.381 -0.207 1.795 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.098 -1.964 1.844 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.292 -1.137 0.280 1.00 0.45 H new ATOM 427 N PHE C 34 3.337 1.351 1.151 1.00 0.34 N ATOM 428 CA PHE C 34 2.879 2.583 0.538 1.00 0.36 C ATOM 429 C PHE C 34 2.593 3.622 1.610 1.00 0.32 C ATOM 430 O PHE C 34 2.653 3.325 2.798 1.00 0.36 O ATOM 431 CB PHE C 34 1.610 2.314 -0.279 1.00 0.45 C ATOM 432 CG PHE C 34 0.449 1.834 0.551 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.379 0.517 0.976 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.568 2.703 0.910 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.679 0.077 1.741 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.630 2.269 1.674 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.686 0.954 2.091 1.00 0.61 C ATOM 0 H PHE C 34 3.026 1.220 2.114 1.00 0.34 H new ATOM 0 HA PHE C 34 3.658 2.963 -0.124 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.321 3.228 -0.798 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.831 1.570 -1.044 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.164 -0.173 0.704 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.528 3.733 0.587 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.720 -0.952 2.066 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.417 2.957 1.946 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.517 0.612 2.690 1.00 0.61 H new ATOM 447 N HIS C 35 2.296 4.837 1.189 1.00 0.32 N ATOM 448 CA HIS C 35 1.866 5.874 2.115 1.00 0.32 C ATOM 449 C HIS C 35 0.396 6.173 1.881 1.00 0.33 C ATOM 450 O HIS C 35 -0.050 6.285 0.735 1.00 0.36 O ATOM 451 CB HIS C 35 2.684 7.158 1.940 1.00 0.33 C ATOM 452 CG HIS C 35 4.156 6.991 2.168 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.067 7.621 1.368 1.00 0.42 N ATOM 454 CD2 HIS C 35 4.814 6.264 3.103 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.258 7.270 1.815 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.160 6.445 2.874 1.00 0.42 N ATOM 0 H HIS C 35 2.344 5.132 0.214 1.00 0.32 H new ATOM 0 HA HIS C 35 2.022 5.512 3.131 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.526 7.540 0.931 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.305 7.912 2.630 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.369 5.659 3.879 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.192 7.602 1.386 1.00 0.42 H new ATOM 0 HE2 HIS C 35 6.930 6.035 3.402 1.00 0.42 H new ATOM 464 N TRP C 36 -0.344 6.293 2.974 1.00 0.33 N ATOM 465 CA TRP C 36 -1.771 6.585 2.929 1.00 0.34 C ATOM 466 C TRP C 36 -2.018 7.939 2.267 1.00 0.28 C ATOM 467 O TRP C 36 -2.979 8.111 1.522 1.00 0.37 O ATOM 468 CB TRP C 36 -2.339 6.565 4.354 1.00 0.47 C ATOM 469 CG TRP C 36 -3.804 6.873 4.443 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.368 8.091 4.687 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.888 5.947 4.305 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.736 7.982 4.706 1.00 0.54 N ATOM 473 CE2 TRP C 36 -6.080 6.675 4.472 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.966 4.574 4.052 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -7.335 6.075 4.395 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -6.211 3.980 3.977 1.00 0.66 C ATOM 477 CH2 TRP C 36 -7.380 4.730 4.147 1.00 0.68 C ATOM 0 H TRP C 36 0.028 6.191 3.918 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.277 5.824 2.334 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -2.160 5.582 4.789 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.791 7.286 4.960 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.818 9.007 4.843 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.390 8.748 4.868 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -4.069 3.988 3.918 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -8.239 6.650 4.526 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -6.283 2.920 3.784 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -8.338 4.237 4.081 1.00 0.68 H new ATOM 488 N ARG C 37 -1.119 8.884 2.521 1.00 0.35 N ATOM 489 CA ARG C 37 -1.214 10.220 1.939 1.00 0.44 C ATOM 490 C ARG C 37 -0.926 10.193 0.440 1.00 0.41 C ATOM 491 O ARG C 37 -1.392 11.051 -0.307 1.00 0.51 O ATOM 492 CB ARG C 37 -0.242 11.169 2.637 1.00 0.61 C ATOM 493 CG ARG C 37 -0.596 11.442 4.090 1.00 0.70 C ATOM 494 CD ARG C 37 0.490 12.241 4.788 1.00 1.05 C ATOM 495 NE ARG C 37 0.742 13.526 4.137 1.00 1.72 N ATOM 496 CZ ARG C 37 1.800 14.293 4.394 1.00 2.32 C ATOM 497 NH1 ARG C 37 2.706 13.899 5.283 1.00 2.37 N ATOM 498 NH2 ARG C 37 1.958 15.448 3.760 1.00 3.33 N ATOM 0 H ARG C 37 -0.312 8.749 3.129 1.00 0.35 H new ATOM 0 HA ARG C 37 -2.234 10.577 2.084 1.00 0.44 H new ATOM 0 HB2 ARG C 37 0.762 10.747 2.589 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.217 12.114 2.094 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -1.539 11.987 4.139 1.00 0.70 H new ATOM 0 HG3 ARG C 37 -0.746 10.497 4.612 1.00 0.70 H new ATOM 0 HD2 ARG C 37 0.201 12.413 5.825 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.411 11.659 4.806 1.00 1.05 H new ATOM 0 HE ARG C 37 0.068 13.854 3.445 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.591 13.009 5.768 1.00 2.37 H new ATOM 0 HH12 ARG C 37 3.516 14.486 5.480 1.00 2.37 H new ATOM 0 HH21 ARG C 37 1.268 15.751 3.073 1.00 3.33 H new ATOM 0 HH22 ARG C 37 2.770 16.033 3.960 1.00 3.33 H new ATOM 512 N CYS C 38 -0.148 9.210 0.006 1.00 0.37 N ATOM 513 CA CYS C 38 0.177 9.067 -1.406 1.00 0.36 C ATOM 514 C CYS C 38 -0.919 8.307 -2.142 1.00 0.36 C ATOM 515 O CYS C 38 -1.104 8.473 -3.345 1.00 0.42 O ATOM 516 CB CYS C 38 1.518 8.353 -1.576 1.00 0.34 C ATOM 517 SG CYS C 38 2.921 9.258 -0.889 1.00 0.54 S ATOM 0 H CYS C 38 0.269 8.502 0.610 1.00 0.37 H new ATOM 0 HA CYS C 38 0.252 10.065 -1.838 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.461 7.375 -1.099 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.694 8.180 -2.638 1.00 0.34 H new ATOM 522 N HIS C 39 -1.646 7.474 -1.411 1.00 0.35 N ATOM 523 CA HIS C 39 -2.708 6.675 -2.005 1.00 0.39 C ATOM 524 C HIS C 39 -4.035 7.412 -1.973 1.00 0.46 C ATOM 525 O HIS C 39 -4.805 7.360 -2.930 1.00 0.61 O ATOM 526 CB HIS C 39 -2.839 5.334 -1.289 1.00 0.43 C ATOM 527 CG HIS C 39 -2.121 4.219 -1.978 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.767 3.113 -2.477 1.00 0.55 N ATOM 529 CD2 HIS C 39 -0.808 4.035 -2.238 1.00 0.53 C ATOM 530 CE1 HIS C 39 -1.882 2.293 -3.007 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.684 2.828 -2.879 1.00 0.56 N ATOM 0 H HIS C 39 -1.520 7.334 -0.408 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.441 6.495 -3.046 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.452 5.433 -0.275 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -3.895 5.078 -1.204 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.005 4.712 -1.988 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -2.101 1.342 -3.469 1.00 0.59 H new ATOM 0 HE2 HIS C 39 0.190 2.414 -3.203 1.00 0.56 H new ATOM 540 N PHE C 40 -4.298 8.098 -0.874 1.00 0.41 N ATOM 541 CA PHE C 40 -5.535 8.843 -0.717 1.00 0.49 C ATOM 542 C PHE C 40 -5.232 10.306 -0.397 1.00 0.54 C ATOM 543 O PHE C 40 -5.454 10.763 0.726 1.00 0.72 O ATOM 544 CB PHE C 40 -6.388 8.221 0.395 1.00 0.51 C ATOM 545 CG PHE C 40 -6.716 6.769 0.172 1.00 0.56 C ATOM 546 CD1 PHE C 40 -7.856 6.398 -0.524 1.00 0.71 C ATOM 547 CD2 PHE C 40 -5.883 5.774 0.659 1.00 0.55 C ATOM 548 CE1 PHE C 40 -8.156 5.065 -0.730 1.00 0.80 C ATOM 549 CE2 PHE C 40 -6.179 4.440 0.456 1.00 0.66 C ATOM 550 CZ PHE C 40 -7.317 4.085 -0.239 1.00 0.77 C ATOM 0 H PHE C 40 -3.668 8.154 -0.074 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.093 8.799 -1.652 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.861 8.323 1.344 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.317 8.784 0.485 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -8.517 7.160 -0.910 1.00 0.71 H new ATOM 0 HD2 PHE C 40 -4.991 6.045 1.204 1.00 0.55 H new ATOM 0 HE1 PHE C 40 -9.047 4.790 -1.275 1.00 0.80 H new ATOM 0 HE2 PHE C 40 -5.520 3.676 0.841 1.00 0.66 H new ATOM 0 HZ PHE C 40 -7.551 3.043 -0.398 1.00 0.77 H new ATOM 560 N PRO C 41 -4.730 11.070 -1.386 1.00 0.89 N ATOM 561 CA PRO C 41 -4.295 12.456 -1.186 1.00 1.04 C ATOM 562 C PRO C 41 -5.460 13.435 -1.062 1.00 1.30 C ATOM 563 O PRO C 41 -5.258 14.647 -1.005 1.00 1.93 O ATOM 564 CB PRO C 41 -3.472 12.773 -2.449 1.00 1.81 C ATOM 565 CG PRO C 41 -3.370 11.486 -3.206 1.00 2.12 C ATOM 566 CD PRO C 41 -4.543 10.655 -2.780 1.00 1.43 C ATOM 0 HA PRO C 41 -3.736 12.560 -0.256 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -3.958 13.542 -3.049 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -2.484 13.151 -2.187 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -3.389 11.664 -4.281 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -2.432 10.977 -2.984 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -5.426 10.857 -3.386 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -4.337 9.588 -2.862 1.00 1.43 H new ATOM 574 N ALA C 42 -6.677 12.909 -1.016 1.00 1.64 N ATOM 575 CA ALA C 42 -7.864 13.743 -0.887 1.00 2.34 C ATOM 576 C ALA C 42 -8.121 14.113 0.569 1.00 1.92 C ATOM 577 O ALA C 42 -9.121 14.754 0.890 1.00 2.41 O ATOM 578 CB ALA C 42 -9.075 13.035 -1.470 1.00 3.30 C ATOM 0 H ALA C 42 -6.868 11.908 -1.066 1.00 1.64 H new ATOM 0 HA ALA C 42 -7.690 14.663 -1.445 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -9.954 13.671 -1.366 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -8.901 12.826 -2.526 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -9.240 12.098 -0.937 1.00 3.30 H new ATOM 584 N GLY C 43 -7.219 13.704 1.448 1.00 1.37 N ATOM 585 CA GLY C 43 -7.375 13.999 2.856 1.00 1.46 C ATOM 586 C GLY C 43 -8.246 12.982 3.555 1.00 1.21 C ATOM 587 O GLY C 43 -8.978 13.312 4.487 1.00 1.41 O ATOM 0 H GLY C 43 -6.381 13.173 1.211 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -6.395 14.024 3.332 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -7.812 14.991 2.972 1.00 1.46 H new ATOM 591 N THR C 44 -8.179 11.743 3.091 1.00 0.90 N ATOM 592 CA THR C 44 -8.923 10.656 3.699 1.00 0.76 C ATOM 593 C THR C 44 -8.363 10.354 5.088 1.00 0.65 C ATOM 594 O THR C 44 -7.159 10.494 5.321 1.00 0.73 O ATOM 595 CB THR C 44 -8.843 9.397 2.815 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.090 9.760 1.451 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.855 8.349 3.249 1.00 0.99 C ATOM 0 H THR C 44 -7.612 11.467 2.289 1.00 0.90 H new ATOM 0 HA THR C 44 -9.967 10.954 3.793 1.00 0.76 H new ATOM 0 HB THR C 44 -7.846 8.970 2.919 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.504 9.006 0.982 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.772 7.474 2.604 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.659 8.059 4.281 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.861 8.761 3.173 1.00 0.99 H new ATOM 605 N SER C 45 -9.218 9.921 5.998 1.00 0.67 N ATOM 606 CA SER C 45 -8.804 9.702 7.371 1.00 0.69 C ATOM 607 C SER C 45 -8.230 8.302 7.538 1.00 0.61 C ATOM 608 O SER C 45 -8.892 7.306 7.240 1.00 0.66 O ATOM 609 CB SER C 45 -9.994 9.898 8.312 1.00 0.91 C ATOM 610 OG SER C 45 -10.630 11.144 8.079 1.00 1.60 O ATOM 0 H SER C 45 -10.199 9.715 5.811 1.00 0.67 H new ATOM 0 HA SER C 45 -8.029 10.426 7.621 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.710 9.089 8.171 1.00 0.91 H new ATOM 0 HB3 SER C 45 -9.655 9.847 9.347 1.00 0.91 H new ATOM 0 HG SER C 45 -11.388 11.244 8.692 1.00 1.60 H new ATOM 616 N ARG C 46 -6.981 8.242 7.987 1.00 0.66 N ATOM 617 CA ARG C 46 -6.298 6.977 8.208 1.00 0.70 C ATOM 618 C ARG C 46 -6.953 6.197 9.346 1.00 0.82 C ATOM 619 O ARG C 46 -7.050 6.690 10.471 1.00 0.97 O ATOM 620 CB ARG C 46 -4.817 7.224 8.522 1.00 0.86 C ATOM 621 CG ARG C 46 -4.074 5.980 8.984 1.00 1.10 C ATOM 622 CD ARG C 46 -2.610 6.268 9.277 1.00 1.09 C ATOM 623 NE ARG C 46 -1.954 5.123 9.905 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.646 5.036 10.132 1.00 1.76 C ATOM 625 NH1 ARG C 46 0.175 6.005 9.743 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.157 3.969 10.746 1.00 2.68 N ATOM 0 H ARG C 46 -6.418 9.064 8.206 1.00 0.66 H new ATOM 0 HA ARG C 46 -6.375 6.383 7.297 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -4.327 7.619 7.632 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -4.741 7.989 9.294 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.552 5.584 9.880 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.146 5.209 8.217 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -2.095 6.520 8.350 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -2.533 7.137 9.931 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.539 4.337 10.189 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -0.196 6.826 9.265 1.00 1.65 H new ATOM 0 HH12 ARG C 46 1.176 5.928 9.922 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.782 3.220 11.042 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.845 3.897 10.923 1.00 2.68 H new ATOM 640 N PRO C 47 -7.447 4.986 9.052 1.00 0.82 N ATOM 641 CA PRO C 47 -8.026 4.108 10.067 1.00 1.01 C ATOM 642 C PRO C 47 -6.957 3.509 10.977 1.00 1.13 C ATOM 643 O PRO C 47 -5.854 3.191 10.528 1.00 1.14 O ATOM 644 CB PRO C 47 -8.716 3.020 9.246 1.00 1.02 C ATOM 645 CG PRO C 47 -7.975 2.981 7.955 1.00 0.83 C ATOM 646 CD PRO C 47 -7.464 4.375 7.710 1.00 0.70 C ATOM 0 HA PRO C 47 -8.704 4.638 10.736 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -8.674 2.056 9.754 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -9.769 3.252 9.089 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -7.151 2.269 8.003 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -8.628 2.659 7.143 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -6.470 4.364 7.263 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.113 4.925 7.029 1.00 0.70 H new ATOM 654 N GLY C 48 -7.285 3.354 12.250 1.00 1.31 N ATOM 655 CA GLY C 48 -6.335 2.810 13.198 1.00 1.49 C ATOM 656 C GLY C 48 -6.590 1.347 13.501 1.00 1.61 C ATOM 657 O GLY C 48 -5.769 0.682 14.128 1.00 1.90 O ATOM 0 H GLY C 48 -8.194 3.596 12.645 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -5.326 2.925 12.803 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -6.382 3.383 14.124 1.00 1.49 H new ATOM 661 N THR C 49 -7.730 0.840 13.049 1.00 1.53 N ATOM 662 CA THR C 49 -8.097 -0.549 13.289 1.00 1.70 C ATOM 663 C THR C 49 -7.724 -1.443 12.109 1.00 1.25 C ATOM 664 O THR C 49 -8.107 -2.613 12.058 1.00 1.89 O ATOM 665 CB THR C 49 -9.606 -0.677 13.566 1.00 2.25 C ATOM 666 OG1 THR C 49 -10.344 0.104 12.616 1.00 2.72 O ATOM 667 CG2 THR C 49 -9.939 -0.220 14.977 1.00 2.75 C ATOM 0 H THR C 49 -8.417 1.371 12.514 1.00 1.53 H new ATOM 0 HA THR C 49 -7.538 -0.878 14.165 1.00 1.70 H new ATOM 0 HB THR C 49 -9.885 -1.726 13.469 1.00 2.25 H new ATOM 0 HG1 THR C 49 -11.303 0.017 12.796 1.00 2.72 H new ATOM 0 HG21 THR C 49 -11.011 -0.320 15.148 1.00 2.75 H new ATOM 0 HG22 THR C 49 -9.398 -0.835 15.696 1.00 2.75 H new ATOM 0 HG23 THR C 49 -9.648 0.823 15.100 1.00 2.75 H new ATOM 675 N GLY C 50 -6.969 -0.894 11.169 1.00 0.82 N ATOM 676 CA GLY C 50 -6.586 -1.649 9.998 1.00 0.74 C ATOM 677 C GLY C 50 -6.305 -0.760 8.810 1.00 0.57 C ATOM 678 O GLY C 50 -7.187 -0.042 8.344 1.00 0.60 O ATOM 0 H GLY C 50 -6.615 0.062 11.198 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.699 -2.241 10.224 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -7.381 -2.350 9.744 1.00 0.74 H new ATOM 682 N LEU C 51 -5.076 -0.795 8.327 1.00 0.50 N ATOM 683 CA LEU C 51 -4.683 0.012 7.187 1.00 0.41 C ATOM 684 C LEU C 51 -4.918 -0.778 5.899 1.00 0.32 C ATOM 685 O LEU C 51 -4.400 -1.885 5.733 1.00 0.33 O ATOM 686 CB LEU C 51 -3.206 0.414 7.325 1.00 0.50 C ATOM 687 CG LEU C 51 -2.791 1.731 6.649 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.917 1.646 5.140 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.617 2.892 7.178 1.00 0.86 C ATOM 0 H LEU C 51 -4.330 -1.377 8.709 1.00 0.50 H new ATOM 0 HA LEU C 51 -5.284 0.921 7.150 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.969 0.485 8.387 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.593 -0.389 6.915 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.743 1.905 6.891 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.615 2.595 4.696 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.274 0.849 4.766 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.952 1.433 4.873 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -3.306 3.814 6.686 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.672 2.710 6.975 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -3.466 2.986 8.253 1.00 0.86 H new ATOM 701 N ARG C 52 -5.707 -0.214 4.995 1.00 0.32 N ATOM 702 CA ARG C 52 -6.022 -0.884 3.742 1.00 0.33 C ATOM 703 C ARG C 52 -5.368 -0.192 2.557 1.00 0.32 C ATOM 704 O ARG C 52 -5.162 1.019 2.557 1.00 0.42 O ATOM 705 CB ARG C 52 -7.535 -0.970 3.528 1.00 0.48 C ATOM 706 CG ARG C 52 -8.160 -2.216 4.132 1.00 0.66 C ATOM 707 CD ARG C 52 -9.643 -2.310 3.821 1.00 0.79 C ATOM 708 NE ARG C 52 -10.398 -1.165 4.324 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.703 -1.195 4.579 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.388 -2.321 4.420 1.00 1.77 N ATOM 711 NH2 ARG C 52 -12.320 -0.101 5.007 1.00 2.65 N ATOM 0 H ARG C 52 -6.139 0.703 5.106 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.620 -1.895 3.811 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -8.007 -0.089 3.963 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.745 -0.949 2.459 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.651 -3.100 3.748 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -8.015 -2.208 5.212 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.780 -2.385 2.742 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.044 -3.225 4.257 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.896 -0.293 4.489 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.914 -3.166 4.102 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.389 -2.341 4.616 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.793 0.762 5.140 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -13.321 -0.123 5.203 1.00 2.65 H new ATOM 725 N CYS C 53 -5.043 -0.987 1.550 1.00 0.33 N ATOM 726 CA CYS C 53 -4.416 -0.482 0.345 1.00 0.41 C ATOM 727 C CYS C 53 -5.448 -0.376 -0.777 1.00 0.45 C ATOM 728 O CYS C 53 -6.615 -0.705 -0.568 1.00 0.47 O ATOM 729 CB CYS C 53 -3.225 -1.366 -0.060 1.00 0.47 C ATOM 730 SG CYS C 53 -3.630 -3.058 -0.565 1.00 0.49 S ATOM 0 H CYS C 53 -5.206 -1.994 1.547 1.00 0.33 H new ATOM 0 HA CYS C 53 -4.026 0.517 0.539 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.699 -0.879 -0.881 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.531 -1.414 0.779 1.00 0.47 H new ATOM 735 N ARG C 54 -5.022 0.051 -1.961 1.00 0.58 N ATOM 736 CA ARG C 54 -5.954 0.351 -3.053 1.00 0.68 C ATOM 737 C ARG C 54 -6.826 -0.852 -3.427 1.00 0.64 C ATOM 738 O ARG C 54 -8.016 -0.698 -3.700 1.00 0.68 O ATOM 739 CB ARG C 54 -5.197 0.860 -4.287 1.00 0.87 C ATOM 740 CG ARG C 54 -4.180 -0.122 -4.845 1.00 1.28 C ATOM 741 CD ARG C 54 -3.483 0.442 -6.072 1.00 1.82 C ATOM 742 NE ARG C 54 -2.479 -0.476 -6.602 1.00 2.43 N ATOM 743 CZ ARG C 54 -1.790 -0.264 -7.723 1.00 3.20 C ATOM 744 NH1 ARG C 54 -1.975 0.851 -8.423 1.00 3.47 N ATOM 745 NH2 ARG C 54 -0.904 -1.162 -8.134 1.00 4.09 N ATOM 0 H ARG C 54 -4.040 0.198 -2.193 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.620 1.134 -2.691 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -5.918 1.101 -5.068 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.686 1.787 -4.028 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -3.440 -0.357 -4.080 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -4.678 -1.056 -5.104 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -4.223 0.654 -6.844 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -3.009 1.389 -5.816 1.00 1.82 H new ATOM 0 HE ARG C 54 -2.293 -1.333 -6.082 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -2.647 1.549 -8.103 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -1.445 1.009 -9.280 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -0.751 -2.013 -7.592 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -0.376 -1.002 -8.992 1.00 4.09 H new ATOM 759 N SER C 55 -6.242 -2.043 -3.424 1.00 0.62 N ATOM 760 CA SER C 55 -6.956 -3.245 -3.835 1.00 0.65 C ATOM 761 C SER C 55 -8.129 -3.546 -2.900 1.00 0.60 C ATOM 762 O SER C 55 -9.279 -3.607 -3.330 1.00 0.68 O ATOM 763 CB SER C 55 -5.989 -4.426 -3.866 1.00 0.72 C ATOM 764 OG SER C 55 -4.786 -4.072 -4.532 1.00 1.54 O ATOM 0 H SER C 55 -5.275 -2.203 -3.141 1.00 0.62 H new ATOM 0 HA SER C 55 -7.363 -3.079 -4.832 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.766 -4.747 -2.848 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.456 -5.271 -4.372 1.00 0.72 H new ATOM 0 HG SER C 55 -4.178 -4.841 -4.540 1.00 1.54 H new ATOM 770 N CYS C 56 -7.832 -3.696 -1.617 1.00 0.52 N ATOM 771 CA CYS C 56 -8.833 -4.096 -0.629 1.00 0.54 C ATOM 772 C CYS C 56 -9.823 -2.967 -0.338 1.00 0.61 C ATOM 773 O CYS C 56 -10.948 -3.213 0.092 1.00 0.72 O ATOM 774 CB CYS C 56 -8.134 -4.515 0.659 1.00 0.50 C ATOM 775 SG CYS C 56 -6.911 -3.315 1.205 1.00 0.65 S ATOM 0 H CYS C 56 -6.900 -3.546 -1.231 1.00 0.52 H new ATOM 0 HA CYS C 56 -9.397 -4.934 -1.038 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -8.878 -4.652 1.444 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.649 -5.479 0.507 1.00 0.50 H new ATOM 780 N SER C 57 -9.399 -1.733 -0.565 1.00 0.62 N ATOM 781 CA SER C 57 -10.234 -0.579 -0.265 1.00 0.74 C ATOM 782 C SER C 57 -10.863 -0.020 -1.541 1.00 0.89 C ATOM 783 O SER C 57 -11.301 1.133 -1.579 1.00 1.13 O ATOM 784 CB SER C 57 -9.405 0.500 0.444 1.00 0.78 C ATOM 785 OG SER C 57 -10.215 1.579 0.870 1.00 1.25 O ATOM 0 H SER C 57 -8.484 -1.505 -0.955 1.00 0.62 H new ATOM 0 HA SER C 57 -11.039 -0.896 0.398 1.00 0.74 H new ATOM 0 HB2 SER C 57 -8.897 0.064 1.304 1.00 0.78 H new ATOM 0 HB3 SER C 57 -8.632 0.868 -0.230 1.00 0.78 H new ATOM 0 HG SER C 57 -10.866 1.795 0.170 1.00 1.25 H new ATOM 791 N GLY C 58 -10.912 -0.836 -2.583 1.00 0.86 N ATOM 792 CA GLY C 58 -11.479 -0.389 -3.835 1.00 1.06 C ATOM 793 C GLY C 58 -11.909 -1.535 -4.721 1.00 1.50 C ATOM 794 O GLY C 58 -11.428 -1.671 -5.844 1.00 2.19 O ATOM 0 H GLY C 58 -10.570 -1.797 -2.583 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.338 0.251 -3.633 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -10.746 0.220 -4.365 1.00 1.06 H new ATOM 798 N ASP C 59 -12.803 -2.371 -4.219 1.00 2.14 N ATOM 799 CA ASP C 59 -13.351 -3.456 -5.021 1.00 3.08 C ATOM 800 C ASP C 59 -14.596 -2.988 -5.751 1.00 3.78 C ATOM 801 O ASP C 59 -15.720 -3.272 -5.337 1.00 4.32 O ATOM 802 CB ASP C 59 -13.675 -4.681 -4.167 1.00 3.95 C ATOM 803 CG ASP C 59 -12.433 -5.397 -3.689 1.00 4.66 C ATOM 804 OD1 ASP C 59 -11.798 -6.104 -4.497 1.00 5.12 O ATOM 805 OD2 ASP C 59 -12.083 -5.252 -2.498 1.00 5.15 O ATOM 0 H ASP C 59 -13.164 -2.321 -3.266 1.00 2.14 H new ATOM 0 HA ASP C 59 -12.592 -3.747 -5.747 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -14.267 -4.373 -3.305 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -14.289 -5.371 -4.746 1.00 3.95 H new ATOM 810 N VAL C 60 -14.389 -2.255 -6.830 1.00 4.28 N ATOM 811 CA VAL C 60 -15.492 -1.748 -7.628 1.00 5.35 C ATOM 812 C VAL C 60 -15.827 -2.734 -8.739 1.00 6.12 C ATOM 813 O VAL C 60 -14.989 -3.027 -9.591 1.00 6.50 O ATOM 814 CB VAL C 60 -15.158 -0.373 -8.247 1.00 5.93 C ATOM 815 CG1 VAL C 60 -16.358 0.191 -8.997 1.00 6.76 C ATOM 816 CG2 VAL C 60 -14.690 0.598 -7.174 1.00 6.03 C ATOM 0 H VAL C 60 -13.465 -1.997 -7.175 1.00 4.28 H new ATOM 0 HA VAL C 60 -16.351 -1.627 -6.968 1.00 5.35 H new ATOM 0 HB VAL C 60 -14.347 -0.511 -8.962 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -16.098 1.160 -9.424 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -16.642 -0.493 -9.796 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -17.194 0.311 -8.308 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -14.460 1.561 -7.630 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -15.478 0.727 -6.432 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -13.797 0.203 -6.690 1.00 6.03 H new ATOM 826 N THR C 61 -17.038 -3.267 -8.711 1.00 6.63 N ATOM 827 CA THR C 61 -17.473 -4.204 -9.731 1.00 7.54 C ATOM 828 C THR C 61 -17.793 -3.458 -11.027 1.00 8.48 C ATOM 829 O THR C 61 -18.466 -2.426 -11.009 1.00 8.83 O ATOM 830 CB THR C 61 -18.702 -5.027 -9.265 1.00 7.91 C ATOM 831 OG1 THR C 61 -19.075 -5.980 -10.272 1.00 7.75 O ATOM 832 CG2 THR C 61 -19.892 -4.131 -8.945 1.00 8.22 C ATOM 0 H THR C 61 -17.735 -3.067 -7.994 1.00 6.63 H new ATOM 0 HA THR C 61 -16.657 -4.904 -9.912 1.00 7.54 H new ATOM 0 HB THR C 61 -18.416 -5.551 -8.353 1.00 7.91 H new ATOM 0 HG1 THR C 61 -19.851 -6.494 -9.965 1.00 7.75 H new ATOM 0 HG21 THR C 61 -20.733 -4.745 -8.622 1.00 8.22 H new ATOM 0 HG22 THR C 61 -19.622 -3.438 -8.148 1.00 8.22 H new ATOM 0 HG23 THR C 61 -20.174 -3.569 -9.835 1.00 8.22 H new ATOM 840 N PRO C 62 -17.275 -3.949 -12.161 1.00 9.10 N ATOM 841 CA PRO C 62 -17.510 -3.330 -13.467 1.00 10.15 C ATOM 842 C PRO C 62 -18.986 -3.349 -13.845 1.00 10.94 C ATOM 843 O PRO C 62 -19.668 -4.361 -13.671 1.00 11.04 O ATOM 844 CB PRO C 62 -16.692 -4.192 -14.435 1.00 10.68 C ATOM 845 CG PRO C 62 -16.470 -5.481 -13.722 1.00 10.16 C ATOM 846 CD PRO C 62 -16.424 -5.145 -12.260 1.00 9.07 C ATOM 0 HA PRO C 62 -17.221 -2.279 -13.480 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -17.227 -4.348 -15.372 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -15.745 -3.713 -14.685 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -17.273 -6.187 -13.935 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -15.540 -5.949 -14.044 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -16.805 -5.962 -11.647 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -15.406 -4.944 -11.925 1.00 9.07 H new ATOM 854 N ALA C 63 -19.471 -2.225 -14.355 1.00 11.65 N ATOM 855 CA ALA C 63 -20.873 -2.085 -14.714 1.00 12.54 C ATOM 856 C ALA C 63 -21.251 -3.059 -15.824 1.00 13.45 C ATOM 857 O ALA C 63 -20.567 -3.138 -16.845 1.00 13.86 O ATOM 858 CB ALA C 63 -21.163 -0.654 -15.143 1.00 13.10 C ATOM 0 H ALA C 63 -18.908 -1.392 -14.530 1.00 11.65 H new ATOM 0 HA ALA C 63 -21.477 -2.321 -13.838 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -22.216 -0.560 -15.410 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -20.935 0.025 -14.322 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -20.546 -0.401 -16.005 1.00 13.10 H new ATOM 864 N PRO C 64 -22.339 -3.823 -15.629 1.00 13.89 N ATOM 865 CA PRO C 64 -22.800 -4.812 -16.609 1.00 14.85 C ATOM 866 C PRO C 64 -23.201 -4.162 -17.929 1.00 15.87 C ATOM 867 O PRO C 64 -24.254 -3.527 -18.034 1.00 16.55 O ATOM 868 CB PRO C 64 -24.013 -5.463 -15.933 1.00 15.07 C ATOM 869 CG PRO C 64 -24.446 -4.492 -14.889 1.00 14.50 C ATOM 870 CD PRO C 64 -23.200 -3.788 -14.435 1.00 13.64 C ATOM 0 HA PRO C 64 -22.018 -5.527 -16.866 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -24.811 -5.650 -16.652 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -23.749 -6.424 -15.492 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -25.170 -3.783 -15.292 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -24.930 -5.004 -14.057 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -23.408 -2.766 -14.118 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -22.736 -4.296 -13.589 1.00 13.64 H new ATOM 878 N VAL C 65 -22.347 -4.308 -18.927 1.00 16.09 N ATOM 879 CA VAL C 65 -22.583 -3.717 -20.232 1.00 17.13 C ATOM 880 C VAL C 65 -22.666 -4.799 -21.307 1.00 17.88 C ATOM 881 O VAL C 65 -21.842 -5.711 -21.348 1.00 18.07 O ATOM 882 CB VAL C 65 -21.477 -2.690 -20.582 1.00 17.14 C ATOM 883 CG1 VAL C 65 -20.092 -3.320 -20.505 1.00 17.22 C ATOM 884 CG2 VAL C 65 -21.715 -2.080 -21.956 1.00 16.99 C ATOM 0 H VAL C 65 -21.477 -4.835 -18.857 1.00 16.09 H new ATOM 0 HA VAL C 65 -23.537 -3.192 -20.196 1.00 17.13 H new ATOM 0 HB VAL C 65 -21.523 -1.891 -19.842 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -19.338 -2.574 -20.756 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -19.915 -3.688 -19.494 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -20.030 -4.149 -21.209 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -20.925 -1.363 -22.177 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -21.712 -2.868 -22.709 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -22.679 -1.572 -21.967 1.00 16.99 H new ATOM 894 N GLU C 66 -23.679 -4.708 -22.154 1.00 18.42 N ATOM 895 CA GLU C 66 -23.854 -5.654 -23.244 1.00 19.24 C ATOM 896 C GLU C 66 -23.367 -5.042 -24.552 1.00 19.89 C ATOM 897 O GLU C 66 -24.121 -4.255 -25.163 1.00 20.26 O ATOM 898 CB GLU C 66 -25.324 -6.063 -23.365 1.00 19.51 C ATOM 899 CG GLU C 66 -25.844 -6.844 -22.167 1.00 19.47 C ATOM 900 CD GLU C 66 -25.222 -8.221 -22.050 1.00 19.59 C ATOM 901 OE1 GLU C 66 -25.783 -9.182 -22.621 1.00 19.84 O ATOM 902 OE2 GLU C 66 -24.180 -8.357 -21.380 1.00 19.53 O ATOM 903 OXT GLU C 66 -22.226 -5.335 -24.959 1.00 20.13 O ATOM 0 H GLU C 66 -24.396 -3.984 -22.107 1.00 18.42 H new ATOM 0 HA GLU C 66 -23.263 -6.545 -23.031 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -25.931 -5.167 -23.495 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -25.451 -6.667 -24.264 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -25.642 -6.280 -21.256 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -26.926 -6.945 -22.246 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.710 7.840 -0.586 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -4.798 -4.187 1.062 1.00 0.49 ZN