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 -69:sc= 0.341 USER MOD Set 1.2: C 29 HIS : no HD1:sc= -0.904 K(o=-0.56,f=-0.022) USER MOD Single : C 1 GLY N :NH3+ 180:sc= -0.045 (180deg=-0.045) USER MOD Single : C 3 MET CE :methyl -158:sc= -0.159 (180deg=-0.855) USER MOD Single : C 6 GLN : amide:sc= -0.105 K(o=-0.11,f=-0.7) USER MOD Single : C 7 GLN : amide:sc= -1.45! K(o=-1.5!,f=-0.082) USER MOD Single : C 8 ASN : amide:sc= 0 K(o=0,f=-0.67) USER MOD Single : C 22 THR OG1 : rot 78:sc= 1.25 USER MOD Single : C 39 HIS : no HD1:sc= -0.271 X(o=-0.27,f=-0.43) USER MOD Single : C 44 THR OG1 : rot -170:sc= 0 USER MOD Single : C 45 SER OG : rot 180:sc= 0 USER MOD Single : C 49 THR OG1 : rot 180:sc= 0.0327 USER MOD Single : C 55 SER OG : rot 180:sc= 0 USER MOD Single : C 57 SER OG : rot 98:sc= 1.24 USER MOD Single : C 61 THR OG1 : rot 40:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY C 1 -3.848 -5.619 -15.221 1.00 20.38 N ATOM 2 CA GLY C 1 -2.713 -6.547 -15.005 1.00 19.89 C ATOM 3 C GLY C 1 -2.355 -6.662 -13.539 1.00 19.10 C ATOM 4 O GLY C 1 -2.916 -5.945 -12.711 1.00 18.87 O ATOM 0 H1 GLY C 1 -4.065 -5.566 -16.237 1.00 20.38 H new ATOM 0 H2 GLY C 1 -4.683 -5.966 -14.707 1.00 20.38 H new ATOM 0 H3 GLY C 1 -3.594 -4.673 -14.871 1.00 20.38 H new ATOM 0 HA2 GLY C 1 -2.969 -7.532 -15.395 1.00 19.89 H new ATOM 0 HA3 GLY C 1 -1.846 -6.198 -15.565 1.00 19.89 H new ATOM 10 N ALA C 2 -1.431 -7.570 -13.222 1.00 18.81 N ATOM 11 CA ALA C 2 -0.965 -7.775 -11.849 1.00 18.18 C ATOM 12 C ALA C 2 -2.099 -8.223 -10.931 1.00 17.47 C ATOM 13 O ALA C 2 -2.064 -7.992 -9.723 1.00 17.29 O ATOM 14 CB ALA C 2 -0.313 -6.508 -11.305 1.00 18.51 C ATOM 0 H ALA C 2 -0.986 -8.182 -13.906 1.00 18.81 H new ATOM 0 HA ALA C 2 -0.220 -8.571 -11.873 1.00 18.18 H new ATOM 0 HB1 ALA C 2 0.026 -6.683 -10.284 1.00 18.51 H new ATOM 0 HB2 ALA C 2 0.539 -6.241 -11.929 1.00 18.51 H new ATOM 0 HB3 ALA C 2 -1.038 -5.694 -11.312 1.00 18.51 H new ATOM 20 N MET C 3 -3.100 -8.869 -11.509 1.00 17.21 N ATOM 21 CA MET C 3 -4.263 -9.304 -10.753 1.00 16.67 C ATOM 22 C MET C 3 -4.365 -10.823 -10.749 1.00 16.02 C ATOM 23 O MET C 3 -4.706 -11.433 -9.734 1.00 15.80 O ATOM 24 CB MET C 3 -5.531 -8.691 -11.354 1.00 16.93 C ATOM 25 CG MET C 3 -6.801 -9.022 -10.587 1.00 17.23 C ATOM 26 SD MET C 3 -8.272 -8.285 -11.328 1.00 17.56 S ATOM 27 CE MET C 3 -7.860 -6.542 -11.242 1.00 18.06 C ATOM 0 H MET C 3 -3.130 -9.104 -12.501 1.00 17.21 H new ATOM 0 HA MET C 3 -4.155 -8.966 -9.722 1.00 16.67 H new ATOM 0 HB2 MET C 3 -5.415 -7.608 -11.394 1.00 16.93 H new ATOM 0 HB3 MET C 3 -5.638 -9.038 -12.382 1.00 16.93 H new ATOM 0 HG2 MET C 3 -6.924 -10.104 -10.545 1.00 17.23 H new ATOM 0 HG3 MET C 3 -6.702 -8.672 -9.560 1.00 17.23 H new ATOM 0 HE1 MET C 3 -8.774 -5.950 -11.284 1.00 18.06 H new ATOM 0 HE2 MET C 3 -7.338 -6.337 -10.307 1.00 18.06 H new ATOM 0 HE3 MET C 3 -7.217 -6.278 -12.082 1.00 18.06 H new ATOM 37 N GLU C 4 -4.057 -11.428 -11.887 1.00 15.89 N ATOM 38 CA GLU C 4 -4.144 -12.871 -12.039 1.00 15.45 C ATOM 39 C GLU C 4 -2.976 -13.564 -11.348 1.00 14.85 C ATOM 40 O GLU C 4 -3.125 -14.657 -10.803 1.00 14.73 O ATOM 41 CB GLU C 4 -4.172 -13.237 -13.523 1.00 15.88 C ATOM 42 CG GLU C 4 -4.305 -14.727 -13.786 1.00 16.30 C ATOM 43 CD GLU C 4 -4.442 -15.036 -15.259 1.00 16.61 C ATOM 44 OE1 GLU C 4 -5.575 -14.991 -15.781 1.00 16.83 O ATOM 45 OE2 GLU C 4 -3.417 -15.337 -15.901 1.00 16.78 O ATOM 0 H GLU C 4 -3.742 -10.937 -12.724 1.00 15.89 H new ATOM 0 HA GLU C 4 -5.066 -13.212 -11.568 1.00 15.45 H new ATOM 0 HB2 GLU C 4 -5.004 -12.718 -14.000 1.00 15.88 H new ATOM 0 HB3 GLU C 4 -3.258 -12.875 -13.994 1.00 15.88 H new ATOM 0 HG2 GLU C 4 -3.432 -15.244 -13.388 1.00 16.30 H new ATOM 0 HG3 GLU C 4 -5.174 -15.112 -13.253 1.00 16.30 H new ATOM 52 N GLY C 5 -1.817 -12.924 -11.369 1.00 14.66 N ATOM 53 CA GLY C 5 -0.653 -13.487 -10.718 1.00 14.26 C ATOM 54 C GLY C 5 -0.798 -13.500 -9.209 1.00 13.87 C ATOM 55 O GLY C 5 -1.455 -12.629 -8.636 1.00 13.77 O ATOM 0 H GLY C 5 -1.662 -12.025 -11.825 1.00 14.66 H new ATOM 0 HA2 GLY C 5 -0.494 -14.504 -11.076 1.00 14.26 H new ATOM 0 HA3 GLY C 5 0.230 -12.911 -10.993 1.00 14.26 H new ATOM 59 N GLN C 6 -0.199 -14.492 -8.565 1.00 13.82 N ATOM 60 CA GLN C 6 -0.250 -14.600 -7.113 1.00 13.64 C ATOM 61 C GLN C 6 0.743 -13.630 -6.484 1.00 12.68 C ATOM 62 O GLN C 6 0.535 -13.132 -5.377 1.00 12.45 O ATOM 63 CB GLN C 6 0.056 -16.037 -6.673 1.00 14.30 C ATOM 64 CG GLN C 6 -0.123 -16.276 -5.180 1.00 14.92 C ATOM 65 CD GLN C 6 -1.552 -16.054 -4.717 1.00 15.49 C ATOM 66 OE1 GLN C 6 -2.504 -16.258 -5.473 1.00 15.79 O ATOM 67 NE2 GLN C 6 -1.711 -15.635 -3.472 1.00 15.80 N ATOM 0 H GLN C 6 0.328 -15.234 -9.025 1.00 13.82 H new ATOM 0 HA GLN C 6 -1.254 -14.343 -6.776 1.00 13.64 H new ATOM 0 HB2 GLN C 6 -0.593 -16.720 -7.221 1.00 14.30 H new ATOM 0 HB3 GLN C 6 1.082 -16.281 -6.950 1.00 14.30 H new ATOM 0 HG2 GLN C 6 0.177 -17.296 -4.941 1.00 14.92 H new ATOM 0 HG3 GLN C 6 0.541 -15.611 -4.628 1.00 14.92 H new ATOM 0 HE21 GLN C 6 -0.896 -15.478 -2.879 1.00 15.80 H new ATOM 0 HE22 GLN C 6 -2.648 -15.469 -3.106 1.00 15.80 H new ATOM 76 N GLN C 7 1.830 -13.366 -7.196 1.00 12.28 N ATOM 77 CA GLN C 7 2.819 -12.407 -6.736 1.00 11.51 C ATOM 78 C GLN C 7 2.494 -11.023 -7.281 1.00 10.75 C ATOM 79 O GLN C 7 1.692 -10.884 -8.207 1.00 10.49 O ATOM 80 CB GLN C 7 4.228 -12.813 -7.176 1.00 11.80 C ATOM 81 CG GLN C 7 4.450 -12.730 -8.678 1.00 12.20 C ATOM 82 CD GLN C 7 5.909 -12.875 -9.076 1.00 12.74 C ATOM 83 OE1 GLN C 7 6.219 -13.373 -10.156 1.00 12.97 O ATOM 84 NE2 GLN C 7 6.816 -12.432 -8.218 1.00 13.13 N ATOM 0 H GLN C 7 2.047 -13.802 -8.092 1.00 12.28 H new ATOM 0 HA GLN C 7 2.790 -12.388 -5.647 1.00 11.51 H new ATOM 0 HB2 GLN C 7 4.954 -12.172 -6.675 1.00 11.80 H new ATOM 0 HB3 GLN C 7 4.422 -13.833 -6.845 1.00 11.80 H new ATOM 0 HG2 GLN C 7 3.867 -13.509 -9.169 1.00 12.20 H new ATOM 0 HG3 GLN C 7 4.074 -11.774 -9.042 1.00 12.20 H new ATOM 0 HE21 GLN C 7 6.522 -12.024 -7.330 1.00 13.13 H new ATOM 0 HE22 GLN C 7 7.808 -12.499 -8.445 1.00 13.13 H new ATOM 93 N ASN C 8 3.121 -10.010 -6.710 1.00 10.61 N ATOM 94 CA ASN C 8 2.933 -8.641 -7.159 1.00 10.12 C ATOM 95 C ASN C 8 4.288 -7.993 -7.392 1.00 9.04 C ATOM 96 O ASN C 8 5.211 -8.176 -6.595 1.00 8.88 O ATOM 97 CB ASN C 8 2.141 -7.838 -6.120 1.00 10.85 C ATOM 98 CG ASN C 8 1.737 -6.463 -6.622 1.00 11.31 C ATOM 99 OD1 ASN C 8 2.484 -5.491 -6.494 1.00 11.47 O ATOM 100 ND2 ASN C 8 0.544 -6.370 -7.187 1.00 11.74 N ATOM 0 H ASN C 8 3.769 -10.111 -5.929 1.00 10.61 H new ATOM 0 HA ASN C 8 2.369 -8.650 -8.091 1.00 10.12 H new ATOM 0 HB2 ASN C 8 1.247 -8.395 -5.842 1.00 10.85 H new ATOM 0 HB3 ASN C 8 2.742 -7.728 -5.217 1.00 10.85 H new ATOM 0 HD21 ASN C 8 0.213 -5.470 -7.535 1.00 11.74 H new ATOM 0 HD22 ASN C 8 -0.045 -7.198 -7.274 1.00 11.74 H new ATOM 107 N LEU C 9 4.419 -7.262 -8.488 1.00 8.49 N ATOM 108 CA LEU C 9 5.656 -6.552 -8.790 1.00 7.55 C ATOM 109 C LEU C 9 5.782 -5.300 -7.928 1.00 6.52 C ATOM 110 O LEU C 9 5.754 -4.175 -8.431 1.00 6.53 O ATOM 111 CB LEU C 9 5.717 -6.178 -10.276 1.00 7.88 C ATOM 112 CG LEU C 9 5.805 -7.356 -11.247 1.00 8.24 C ATOM 113 CD1 LEU C 9 5.835 -6.860 -12.684 1.00 8.67 C ATOM 114 CD2 LEU C 9 7.036 -8.204 -10.952 1.00 8.72 C ATOM 0 H LEU C 9 3.684 -7.144 -9.185 1.00 8.49 H new ATOM 0 HA LEU C 9 6.490 -7.216 -8.564 1.00 7.55 H new ATOM 0 HB2 LEU C 9 4.832 -5.592 -10.522 1.00 7.88 H new ATOM 0 HB3 LEU C 9 6.581 -5.533 -10.435 1.00 7.88 H new ATOM 0 HG LEU C 9 4.919 -7.977 -11.113 1.00 8.24 H new ATOM 0 HD11 LEU C 9 5.898 -7.711 -13.362 1.00 8.67 H new ATOM 0 HD12 LEU C 9 4.926 -6.296 -12.893 1.00 8.67 H new ATOM 0 HD13 LEU C 9 6.703 -6.216 -12.829 1.00 8.67 H new ATOM 0 HD21 LEU C 9 7.081 -9.037 -11.654 1.00 8.72 H new ATOM 0 HD22 LEU C 9 7.932 -7.593 -11.057 1.00 8.72 H new ATOM 0 HD23 LEU C 9 6.977 -8.590 -9.934 1.00 8.72 H new ATOM 126 N ALA C 10 5.901 -5.503 -6.626 1.00 5.93 N ATOM 127 CA ALA C 10 6.074 -4.406 -5.689 1.00 5.15 C ATOM 128 C ALA C 10 7.556 -4.173 -5.427 1.00 4.09 C ATOM 129 O ALA C 10 8.319 -5.129 -5.278 1.00 3.79 O ATOM 130 CB ALA C 10 5.341 -4.702 -4.387 1.00 5.31 C ATOM 0 H ALA C 10 5.881 -6.426 -6.192 1.00 5.93 H new ATOM 0 HA ALA C 10 5.650 -3.501 -6.123 1.00 5.15 H new ATOM 0 HB1 ALA C 10 5.479 -3.872 -3.695 1.00 5.31 H new ATOM 0 HB2 ALA C 10 4.278 -4.832 -4.589 1.00 5.31 H new ATOM 0 HB3 ALA C 10 5.740 -5.614 -3.944 1.00 5.31 H new ATOM 136 N PRO C 11 7.988 -2.903 -5.385 1.00 4.05 N ATOM 137 CA PRO C 11 9.394 -2.543 -5.145 1.00 3.68 C ATOM 138 C PRO C 11 9.838 -2.784 -3.698 1.00 2.90 C ATOM 139 O PRO C 11 10.552 -1.966 -3.114 1.00 3.43 O ATOM 140 CB PRO C 11 9.432 -1.049 -5.472 1.00 4.66 C ATOM 141 CG PRO C 11 8.047 -0.568 -5.213 1.00 5.25 C ATOM 142 CD PRO C 11 7.137 -1.711 -5.571 1.00 5.02 C ATOM 0 HA PRO C 11 10.072 -3.150 -5.745 1.00 3.68 H new ATOM 0 HB2 PRO C 11 10.156 -0.526 -4.847 1.00 4.66 H new ATOM 0 HB3 PRO C 11 9.723 -0.878 -6.508 1.00 4.66 H new ATOM 0 HG2 PRO C 11 7.922 -0.282 -4.169 1.00 5.25 H new ATOM 0 HG3 PRO C 11 7.821 0.313 -5.814 1.00 5.25 H new ATOM 0 HD2 PRO C 11 6.258 -1.741 -4.927 1.00 5.02 H new ATOM 0 HD3 PRO C 11 6.777 -1.631 -6.597 1.00 5.02 H new ATOM 150 N GLY C 12 9.420 -3.911 -3.132 1.00 2.28 N ATOM 151 CA GLY C 12 9.743 -4.223 -1.756 1.00 2.25 C ATOM 152 C GLY C 12 9.155 -3.218 -0.794 1.00 1.93 C ATOM 153 O GLY C 12 7.987 -2.833 -0.920 1.00 2.19 O ATOM 0 H GLY C 12 8.859 -4.618 -3.608 1.00 2.28 H new ATOM 0 HA2 GLY C 12 9.370 -5.218 -1.513 1.00 2.25 H new ATOM 0 HA3 GLY C 12 10.826 -4.250 -1.635 1.00 2.25 H new ATOM 157 N ALA C 13 9.960 -2.774 0.157 1.00 1.67 N ATOM 158 CA ALA C 13 9.521 -1.780 1.116 1.00 1.63 C ATOM 159 C ALA C 13 9.744 -0.380 0.561 1.00 1.27 C ATOM 160 O ALA C 13 10.643 0.342 0.996 1.00 1.33 O ATOM 161 CB ALA C 13 10.255 -1.955 2.436 1.00 2.07 C ATOM 0 H ALA C 13 10.922 -3.088 0.284 1.00 1.67 H new ATOM 0 HA ALA C 13 8.455 -1.916 1.297 1.00 1.63 H new ATOM 0 HB1 ALA C 13 9.914 -1.201 3.145 1.00 2.07 H new ATOM 0 HB2 ALA C 13 10.051 -2.948 2.837 1.00 2.07 H new ATOM 0 HB3 ALA C 13 11.327 -1.842 2.274 1.00 2.07 H new ATOM 167 N ARG C 14 8.911 0.001 -0.395 1.00 1.06 N ATOM 168 CA ARG C 14 8.993 1.315 -1.004 1.00 0.77 C ATOM 169 C ARG C 14 7.648 1.685 -1.612 1.00 0.65 C ATOM 170 O ARG C 14 7.010 0.863 -2.272 1.00 0.73 O ATOM 171 CB ARG C 14 10.087 1.345 -2.076 1.00 0.75 C ATOM 172 CG ARG C 14 10.425 2.743 -2.565 1.00 1.01 C ATOM 173 CD ARG C 14 11.566 2.724 -3.568 1.00 1.12 C ATOM 174 NE ARG C 14 11.180 2.100 -4.833 1.00 1.74 N ATOM 175 CZ ARG C 14 12.031 1.494 -5.662 1.00 2.20 C ATOM 176 NH1 ARG C 14 13.315 1.388 -5.347 1.00 2.19 N ATOM 177 NH2 ARG C 14 11.593 0.994 -6.810 1.00 3.18 N ATOM 0 H ARG C 14 8.166 -0.588 -0.767 1.00 1.06 H new ATOM 0 HA ARG C 14 9.249 2.043 -0.235 1.00 0.77 H new ATOM 0 HB2 ARG C 14 10.989 0.882 -1.675 1.00 0.75 H new ATOM 0 HB3 ARG C 14 9.768 0.740 -2.925 1.00 0.75 H new ATOM 0 HG2 ARG C 14 9.544 3.192 -3.024 1.00 1.01 H new ATOM 0 HG3 ARG C 14 10.697 3.370 -1.716 1.00 1.01 H new ATOM 0 HD2 ARG C 14 11.900 3.745 -3.755 1.00 1.12 H new ATOM 0 HD3 ARG C 14 12.412 2.185 -3.142 1.00 1.12 H new ATOM 0 HE ARG C 14 10.196 2.130 -5.099 1.00 1.74 H new ATOM 0 HH11 ARG C 14 13.657 1.771 -4.466 1.00 2.19 H new ATOM 0 HH12 ARG C 14 13.960 0.923 -5.986 1.00 2.19 H new ATOM 0 HH21 ARG C 14 10.607 1.073 -7.058 1.00 3.18 H new ATOM 0 HH22 ARG C 14 12.243 0.530 -7.445 1.00 3.18 H new ATOM 191 N CYS C 15 7.221 2.911 -1.369 1.00 0.53 N ATOM 192 CA CYS C 15 5.960 3.409 -1.889 1.00 0.46 C ATOM 193 C CYS C 15 6.143 3.869 -3.332 1.00 0.42 C ATOM 194 O CYS C 15 6.699 4.938 -3.592 1.00 0.40 O ATOM 195 CB CYS C 15 5.482 4.543 -0.980 1.00 0.46 C ATOM 196 SG CYS C 15 4.189 5.621 -1.637 1.00 0.48 S ATOM 0 H CYS C 15 7.737 3.588 -0.807 1.00 0.53 H new ATOM 0 HA CYS C 15 5.203 2.625 -1.896 1.00 0.46 H new ATOM 0 HB2 CYS C 15 5.119 4.104 -0.051 1.00 0.46 H new ATOM 0 HB3 CYS C 15 6.343 5.161 -0.726 1.00 0.46 H new ATOM 201 N GLY C 16 5.651 3.059 -4.263 1.00 0.56 N ATOM 202 CA GLY C 16 5.873 3.307 -5.678 1.00 0.65 C ATOM 203 C GLY C 16 5.054 4.460 -6.220 1.00 0.54 C ATOM 204 O GLY C 16 5.170 4.817 -7.393 1.00 0.61 O ATOM 0 H GLY C 16 5.097 2.227 -4.061 1.00 0.56 H new ATOM 0 HA2 GLY C 16 6.931 3.513 -5.842 1.00 0.65 H new ATOM 0 HA3 GLY C 16 5.633 2.404 -6.240 1.00 0.65 H new ATOM 208 N VAL C 17 4.227 5.049 -5.372 1.00 0.52 N ATOM 209 CA VAL C 17 3.409 6.180 -5.778 1.00 0.65 C ATOM 210 C VAL C 17 4.249 7.457 -5.820 1.00 0.66 C ATOM 211 O VAL C 17 3.979 8.366 -6.600 1.00 0.86 O ATOM 212 CB VAL C 17 2.213 6.380 -4.826 1.00 0.78 C ATOM 213 CG1 VAL C 17 1.279 7.460 -5.351 1.00 1.04 C ATOM 214 CG2 VAL C 17 1.462 5.072 -4.625 1.00 0.94 C ATOM 0 H VAL C 17 4.104 4.764 -4.400 1.00 0.52 H new ATOM 0 HA VAL C 17 3.023 5.966 -6.775 1.00 0.65 H new ATOM 0 HB VAL C 17 2.599 6.705 -3.860 1.00 0.78 H new ATOM 0 HG11 VAL C 17 0.443 7.584 -4.663 1.00 1.04 H new ATOM 0 HG12 VAL C 17 1.822 8.401 -5.435 1.00 1.04 H new ATOM 0 HG13 VAL C 17 0.902 7.170 -6.332 1.00 1.04 H new ATOM 0 HG21 VAL C 17 0.622 5.235 -3.950 1.00 0.94 H new ATOM 0 HG22 VAL C 17 1.092 4.714 -5.586 1.00 0.94 H new ATOM 0 HG23 VAL C 17 2.134 4.329 -4.195 1.00 0.94 H new ATOM 224 N CYS C 18 5.277 7.516 -4.983 1.00 0.55 N ATOM 225 CA CYS C 18 6.147 8.684 -4.942 1.00 0.70 C ATOM 226 C CYS C 18 7.602 8.294 -5.198 1.00 0.68 C ATOM 227 O CYS C 18 8.353 9.041 -5.824 1.00 0.84 O ATOM 228 CB CYS C 18 6.019 9.398 -3.594 1.00 0.82 C ATOM 229 SG CYS C 18 6.574 8.413 -2.183 1.00 0.82 S ATOM 0 H CYS C 18 5.527 6.775 -4.328 1.00 0.55 H new ATOM 0 HA CYS C 18 5.834 9.366 -5.733 1.00 0.70 H new ATOM 0 HB2 CYS C 18 6.596 10.322 -3.628 1.00 0.82 H new ATOM 0 HB3 CYS C 18 4.977 9.678 -3.441 1.00 0.82 H new ATOM 234 N GLY C 19 7.993 7.120 -4.719 1.00 0.60 N ATOM 235 CA GLY C 19 9.358 6.665 -4.888 1.00 0.67 C ATOM 236 C GLY C 19 10.089 6.560 -3.565 1.00 0.68 C ATOM 237 O GLY C 19 11.174 5.988 -3.488 1.00 0.77 O ATOM 0 H GLY C 19 7.386 6.473 -4.215 1.00 0.60 H new ATOM 0 HA2 GLY C 19 9.358 5.692 -5.380 1.00 0.67 H new ATOM 0 HA3 GLY C 19 9.891 7.354 -5.543 1.00 0.67 H new ATOM 241 N ASP C 20 9.490 7.113 -2.519 1.00 0.70 N ATOM 242 CA ASP C 20 10.083 7.077 -1.189 1.00 0.70 C ATOM 243 C ASP C 20 9.486 5.941 -0.365 1.00 0.52 C ATOM 244 O ASP C 20 8.319 5.585 -0.536 1.00 0.44 O ATOM 245 CB ASP C 20 9.874 8.419 -0.478 1.00 0.80 C ATOM 246 CG ASP C 20 10.350 8.402 0.961 1.00 1.30 C ATOM 247 OD1 ASP C 20 11.557 8.197 1.191 1.00 1.40 O ATOM 248 OD2 ASP C 20 9.523 8.611 1.873 1.00 2.10 O ATOM 0 H ASP C 20 8.591 7.593 -2.566 1.00 0.70 H new ATOM 0 HA ASP C 20 11.153 6.899 -1.293 1.00 0.70 H new ATOM 0 HB2 ASP C 20 10.405 9.200 -1.022 1.00 0.80 H new ATOM 0 HB3 ASP C 20 8.815 8.677 -0.503 1.00 0.80 H new ATOM 253 N GLY C 21 10.292 5.358 0.507 1.00 0.55 N ATOM 254 CA GLY C 21 9.818 4.287 1.360 1.00 0.51 C ATOM 255 C GLY C 21 10.016 4.597 2.826 1.00 0.45 C ATOM 256 O GLY C 21 9.956 3.703 3.668 1.00 0.51 O ATOM 0 H GLY C 21 11.272 5.608 0.641 1.00 0.55 H new ATOM 0 HA2 GLY C 21 8.760 4.112 1.167 1.00 0.51 H new ATOM 0 HA3 GLY C 21 10.344 3.366 1.111 1.00 0.51 H new ATOM 260 N THR C 22 10.254 5.864 3.132 1.00 0.44 N ATOM 261 CA THR C 22 10.468 6.293 4.506 1.00 0.46 C ATOM 262 C THR C 22 9.133 6.442 5.222 1.00 0.39 C ATOM 263 O THR C 22 8.203 7.045 4.679 1.00 0.41 O ATOM 264 CB THR C 22 11.230 7.630 4.550 1.00 0.60 C ATOM 265 OG1 THR C 22 12.334 7.583 3.637 1.00 1.06 O ATOM 266 CG2 THR C 22 11.743 7.921 5.953 1.00 0.90 C ATOM 0 H THR C 22 10.304 6.615 2.444 1.00 0.44 H new ATOM 0 HA THR C 22 11.066 5.534 5.009 1.00 0.46 H new ATOM 0 HB THR C 22 10.543 8.426 4.263 1.00 0.60 H new ATOM 0 HG1 THR C 22 12.008 7.718 2.723 1.00 1.06 H new ATOM 0 HG21 THR C 22 12.277 8.871 5.955 1.00 0.90 H new ATOM 0 HG22 THR C 22 10.902 7.976 6.644 1.00 0.90 H new ATOM 0 HG23 THR C 22 12.418 7.124 6.266 1.00 0.90 H new ATOM 274 N ASP C 23 9.043 5.886 6.429 1.00 0.41 N ATOM 275 CA ASP C 23 7.792 5.849 7.186 1.00 0.45 C ATOM 276 C ASP C 23 6.691 5.253 6.319 1.00 0.38 C ATOM 277 O ASP C 23 5.652 5.868 6.076 1.00 0.42 O ATOM 278 CB ASP C 23 7.394 7.242 7.684 1.00 0.59 C ATOM 279 CG ASP C 23 6.219 7.197 8.643 1.00 1.39 C ATOM 280 OD1 ASP C 23 6.199 6.321 9.533 1.00 2.23 O ATOM 281 OD2 ASP C 23 5.307 8.043 8.515 1.00 1.75 O ATOM 0 H ASP C 23 9.831 5.450 6.908 1.00 0.41 H new ATOM 0 HA ASP C 23 7.939 5.222 8.065 1.00 0.45 H new ATOM 0 HB2 ASP C 23 8.247 7.706 8.180 1.00 0.59 H new ATOM 0 HB3 ASP C 23 7.140 7.871 6.831 1.00 0.59 H new ATOM 286 N VAL C 24 6.947 4.052 5.833 1.00 0.33 N ATOM 287 CA VAL C 24 6.056 3.413 4.891 1.00 0.31 C ATOM 288 C VAL C 24 5.027 2.556 5.621 1.00 0.32 C ATOM 289 O VAL C 24 5.346 1.861 6.588 1.00 0.39 O ATOM 290 CB VAL C 24 6.851 2.572 3.860 1.00 0.36 C ATOM 291 CG1 VAL C 24 7.377 1.276 4.460 1.00 1.14 C ATOM 292 CG2 VAL C 24 6.018 2.312 2.625 1.00 1.16 C ATOM 0 H VAL C 24 7.769 3.500 6.078 1.00 0.33 H new ATOM 0 HA VAL C 24 5.522 4.191 4.345 1.00 0.31 H new ATOM 0 HB VAL C 24 7.723 3.156 3.565 1.00 0.36 H new ATOM 0 HG11 VAL C 24 7.927 0.720 3.701 1.00 1.14 H new ATOM 0 HG12 VAL C 24 8.040 1.504 5.294 1.00 1.14 H new ATOM 0 HG13 VAL C 24 6.541 0.674 4.815 1.00 1.14 H new ATOM 0 HG21 VAL C 24 6.595 1.720 1.915 1.00 1.16 H new ATOM 0 HG22 VAL C 24 5.116 1.767 2.903 1.00 1.16 H new ATOM 0 HG23 VAL C 24 5.742 3.261 2.166 1.00 1.16 H new ATOM 302 N LEU C 25 3.788 2.635 5.173 1.00 0.29 N ATOM 303 CA LEU C 25 2.704 1.888 5.782 1.00 0.30 C ATOM 304 C LEU C 25 2.531 0.548 5.083 1.00 0.30 C ATOM 305 O LEU C 25 2.788 0.423 3.883 1.00 0.34 O ATOM 306 CB LEU C 25 1.405 2.697 5.723 1.00 0.31 C ATOM 307 CG LEU C 25 1.410 3.988 6.542 1.00 0.37 C ATOM 308 CD1 LEU C 25 0.143 4.782 6.290 1.00 0.39 C ATOM 309 CD2 LEU C 25 1.553 3.679 8.024 1.00 0.48 C ATOM 0 H LEU C 25 3.506 3.214 4.382 1.00 0.29 H new ATOM 0 HA LEU C 25 2.949 1.703 6.828 1.00 0.30 H new ATOM 0 HB2 LEU C 25 1.196 2.945 4.682 1.00 0.31 H new ATOM 0 HB3 LEU C 25 0.586 2.067 6.071 1.00 0.31 H new ATOM 0 HG LEU C 25 2.264 4.589 6.229 1.00 0.37 H new ATOM 0 HD11 LEU C 25 0.164 5.698 6.881 1.00 0.39 H new ATOM 0 HD12 LEU C 25 0.076 5.035 5.232 1.00 0.39 H new ATOM 0 HD13 LEU C 25 -0.723 4.185 6.576 1.00 0.39 H new ATOM 0 HD21 LEU C 25 1.555 4.610 8.591 1.00 0.48 H new ATOM 0 HD22 LEU C 25 0.718 3.058 8.348 1.00 0.48 H new ATOM 0 HD23 LEU C 25 2.489 3.148 8.196 1.00 0.48 H new ATOM 321 N ARG C 26 2.114 -0.450 5.841 1.00 0.31 N ATOM 322 CA ARG C 26 1.940 -1.791 5.314 1.00 0.33 C ATOM 323 C ARG C 26 0.468 -2.182 5.349 1.00 0.29 C ATOM 324 O ARG C 26 -0.223 -1.935 6.338 1.00 0.35 O ATOM 325 CB ARG C 26 2.764 -2.786 6.134 1.00 0.42 C ATOM 326 CG ARG C 26 4.262 -2.514 6.127 1.00 0.98 C ATOM 327 CD ARG C 26 4.849 -2.602 4.727 1.00 0.95 C ATOM 328 NE ARG C 26 4.524 -3.872 4.075 1.00 1.64 N ATOM 329 CZ ARG C 26 5.349 -4.533 3.264 1.00 2.21 C ATOM 330 NH1 ARG C 26 6.588 -4.099 3.058 1.00 2.24 N ATOM 331 NH2 ARG C 26 4.939 -5.654 2.680 1.00 3.18 N ATOM 0 H ARG C 26 1.888 -0.355 6.831 1.00 0.31 H new ATOM 0 HA ARG C 26 2.285 -1.810 4.280 1.00 0.33 H new ATOM 0 HB2 ARG C 26 2.409 -2.772 7.164 1.00 0.42 H new ATOM 0 HB3 ARG C 26 2.587 -3.790 5.749 1.00 0.42 H new ATOM 0 HG2 ARG C 26 4.453 -1.523 6.539 1.00 0.98 H new ATOM 0 HG3 ARG C 26 4.764 -3.231 6.777 1.00 0.98 H new ATOM 0 HD2 ARG C 26 4.471 -1.777 4.123 1.00 0.95 H new ATOM 0 HD3 ARG C 26 5.932 -2.488 4.780 1.00 0.95 H new ATOM 0 HE ARG C 26 3.605 -4.278 4.253 1.00 1.64 H new ATOM 0 HH11 ARG C 26 6.916 -3.252 3.523 1.00 2.24 H new ATOM 0 HH12 ARG C 26 7.211 -4.613 2.435 1.00 2.24 H new ATOM 0 HH21 ARG C 26 3.997 -6.004 2.853 1.00 3.18 H new ATOM 0 HH22 ARG C 26 5.566 -6.164 2.058 1.00 3.18 H new ATOM 345 N CYS C 27 -0.007 -2.784 4.267 1.00 0.29 N ATOM 346 CA CYS C 27 -1.401 -3.195 4.177 1.00 0.24 C ATOM 347 C CYS C 27 -1.680 -4.326 5.166 1.00 0.24 C ATOM 348 O CYS C 27 -0.876 -5.243 5.310 1.00 0.30 O ATOM 349 CB CYS C 27 -1.741 -3.640 2.746 1.00 0.29 C ATOM 350 SG CYS C 27 -3.517 -3.663 2.401 1.00 0.37 S ATOM 0 H CYS C 27 0.552 -2.998 3.441 1.00 0.29 H new ATOM 0 HA CYS C 27 -2.032 -2.343 4.430 1.00 0.24 H new ATOM 0 HB2 CYS C 27 -1.250 -2.971 2.039 1.00 0.29 H new ATOM 0 HB3 CYS C 27 -1.333 -4.637 2.577 1.00 0.29 H new ATOM 355 N THR C 28 -2.807 -4.249 5.858 1.00 0.25 N ATOM 356 CA THR C 28 -3.175 -5.278 6.824 1.00 0.31 C ATOM 357 C THR C 28 -3.955 -6.406 6.155 1.00 0.33 C ATOM 358 O THR C 28 -4.163 -7.468 6.740 1.00 0.44 O ATOM 359 CB THR C 28 -4.018 -4.688 7.970 1.00 0.39 C ATOM 360 OG1 THR C 28 -5.189 -4.052 7.442 1.00 0.75 O ATOM 361 CG2 THR C 28 -3.210 -3.683 8.778 1.00 0.72 C ATOM 0 H THR C 28 -3.481 -3.489 5.771 1.00 0.25 H new ATOM 0 HA THR C 28 -2.248 -5.680 7.234 1.00 0.31 H new ATOM 0 HB THR C 28 -4.314 -5.505 8.629 1.00 0.39 H new ATOM 0 HG1 THR C 28 -4.930 -3.244 6.952 1.00 0.75 H new ATOM 0 HG21 THR C 28 -3.828 -3.281 9.581 1.00 0.72 H new ATOM 0 HG22 THR C 28 -2.337 -4.177 9.204 1.00 0.72 H new ATOM 0 HG23 THR C 28 -2.886 -2.870 8.128 1.00 0.72 H new ATOM 369 N HIS C 29 -4.395 -6.166 4.926 1.00 0.31 N ATOM 370 CA HIS C 29 -5.159 -7.166 4.186 1.00 0.36 C ATOM 371 C HIS C 29 -4.274 -7.885 3.175 1.00 0.34 C ATOM 372 O HIS C 29 -4.577 -9.003 2.760 1.00 0.40 O ATOM 373 CB HIS C 29 -6.354 -6.527 3.472 1.00 0.41 C ATOM 374 CG HIS C 29 -7.409 -5.989 4.393 1.00 0.68 C ATOM 375 ND1 HIS C 29 -8.658 -6.557 4.524 1.00 0.91 N ATOM 376 CD2 HIS C 29 -7.404 -4.912 5.214 1.00 1.16 C ATOM 377 CE1 HIS C 29 -9.375 -5.850 5.377 1.00 1.23 C ATOM 378 NE2 HIS C 29 -8.636 -4.848 5.811 1.00 1.43 N ATOM 0 H HIS C 29 -4.238 -5.293 4.422 1.00 0.31 H new ATOM 0 HA HIS C 29 -5.533 -7.894 4.905 1.00 0.36 H new ATOM 0 HB2 HIS C 29 -5.993 -5.716 2.839 1.00 0.41 H new ATOM 0 HB3 HIS C 29 -6.807 -7.268 2.813 1.00 0.41 H new ATOM 0 HD2 HIS C 29 -6.581 -4.230 5.370 1.00 1.16 H new ATOM 0 HE1 HIS C 29 -10.394 -6.057 5.670 1.00 1.23 H new ATOM 0 HE2 HIS C 29 -8.933 -4.140 6.482 1.00 1.43 H new ATOM 387 N CYS C 30 -3.186 -7.241 2.774 1.00 0.29 N ATOM 388 CA CYS C 30 -2.251 -7.846 1.837 1.00 0.33 C ATOM 389 C CYS C 30 -0.849 -7.294 2.082 1.00 0.31 C ATOM 390 O CYS C 30 -0.627 -6.555 3.037 1.00 0.31 O ATOM 391 CB CYS C 30 -2.688 -7.585 0.389 1.00 0.42 C ATOM 392 SG CYS C 30 -2.243 -5.953 -0.246 1.00 0.79 S ATOM 0 H CYS C 30 -2.930 -6.303 3.082 1.00 0.29 H new ATOM 0 HA CYS C 30 -2.241 -8.924 1.995 1.00 0.33 H new ATOM 0 HB2 CYS C 30 -2.243 -8.345 -0.254 1.00 0.42 H new ATOM 0 HB3 CYS C 30 -3.769 -7.704 0.322 1.00 0.42 H new ATOM 397 N ALA C 31 0.080 -7.631 1.211 1.00 0.34 N ATOM 398 CA ALA C 31 1.453 -7.184 1.351 1.00 0.37 C ATOM 399 C ALA C 31 1.730 -6.018 0.413 1.00 0.36 C ATOM 400 O ALA C 31 1.720 -6.182 -0.808 1.00 0.42 O ATOM 401 CB ALA C 31 2.415 -8.332 1.075 1.00 0.47 C ATOM 0 H ALA C 31 -0.091 -8.216 0.394 1.00 0.34 H new ATOM 0 HA ALA C 31 1.605 -6.845 2.376 1.00 0.37 H new ATOM 0 HB1 ALA C 31 3.441 -7.981 1.184 1.00 0.47 H new ATOM 0 HB2 ALA C 31 2.231 -9.140 1.783 1.00 0.47 H new ATOM 0 HB3 ALA C 31 2.263 -8.698 0.060 1.00 0.47 H new ATOM 407 N ALA C 32 1.986 -4.850 0.988 1.00 0.32 N ATOM 408 CA ALA C 32 2.248 -3.649 0.208 1.00 0.35 C ATOM 409 C ALA C 32 2.879 -2.572 1.077 1.00 0.33 C ATOM 410 O ALA C 32 2.503 -2.405 2.238 1.00 0.40 O ATOM 411 CB ALA C 32 0.959 -3.125 -0.419 1.00 0.37 C ATOM 0 H ALA C 32 2.018 -4.709 1.998 1.00 0.32 H new ATOM 0 HA ALA C 32 2.945 -3.908 -0.589 1.00 0.35 H new ATOM 0 HB1 ALA C 32 1.175 -2.227 -0.998 1.00 0.37 H new ATOM 0 HB2 ALA C 32 0.537 -3.887 -1.075 1.00 0.37 H new ATOM 0 HB3 ALA C 32 0.243 -2.886 0.367 1.00 0.37 H new ATOM 417 N ALA C 33 3.847 -1.865 0.510 1.00 0.38 N ATOM 418 CA ALA C 33 4.489 -0.747 1.184 1.00 0.38 C ATOM 419 C ALA C 33 4.114 0.549 0.480 1.00 0.37 C ATOM 420 O ALA C 33 4.506 0.783 -0.663 1.00 0.42 O ATOM 421 CB ALA C 33 5.996 -0.942 1.196 1.00 0.45 C ATOM 0 H ALA C 33 4.207 -2.050 -0.426 1.00 0.38 H new ATOM 0 HA ALA C 33 4.147 -0.696 2.218 1.00 0.38 H new ATOM 0 HB1 ALA C 33 6.468 -0.100 1.703 1.00 0.45 H new ATOM 0 HB2 ALA C 33 6.239 -1.865 1.722 1.00 0.45 H new ATOM 0 HB3 ALA C 33 6.363 -1.001 0.171 1.00 0.45 H new ATOM 427 N PHE C 34 3.345 1.383 1.159 1.00 0.34 N ATOM 428 CA PHE C 34 2.831 2.601 0.559 1.00 0.36 C ATOM 429 C PHE C 34 2.623 3.677 1.614 1.00 0.32 C ATOM 430 O PHE C 34 2.663 3.403 2.809 1.00 0.36 O ATOM 431 CB PHE C 34 1.508 2.306 -0.154 1.00 0.45 C ATOM 432 CG PHE C 34 0.434 1.766 0.754 1.00 0.47 C ATOM 433 CD1 PHE C 34 0.421 0.428 1.119 1.00 0.53 C ATOM 434 CD2 PHE C 34 -0.563 2.596 1.241 1.00 0.50 C ATOM 435 CE1 PHE C 34 -0.562 -0.067 1.950 1.00 0.60 C ATOM 436 CE2 PHE C 34 -1.550 2.106 2.071 1.00 0.56 C ATOM 437 CZ PHE C 34 -1.542 0.767 2.432 1.00 0.61 C ATOM 0 H PHE C 34 3.063 1.238 2.128 1.00 0.34 H new ATOM 0 HA PHE C 34 3.560 2.967 -0.164 1.00 0.36 H new ATOM 0 HB2 PHE C 34 1.147 3.221 -0.623 1.00 0.45 H new ATOM 0 HB3 PHE C 34 1.689 1.588 -0.954 1.00 0.45 H new ATOM 0 HD1 PHE C 34 1.190 -0.234 0.748 1.00 0.53 H new ATOM 0 HD2 PHE C 34 -0.567 3.641 0.967 1.00 0.50 H new ATOM 0 HE1 PHE C 34 -0.562 -1.112 2.222 1.00 0.60 H new ATOM 0 HE2 PHE C 34 -2.325 2.762 2.438 1.00 0.56 H new ATOM 0 HZ PHE C 34 -2.305 0.380 3.091 1.00 0.61 H new ATOM 447 N HIS C 35 2.418 4.904 1.165 1.00 0.32 N ATOM 448 CA HIS C 35 2.076 5.994 2.066 1.00 0.32 C ATOM 449 C HIS C 35 0.596 6.308 1.934 1.00 0.33 C ATOM 450 O HIS C 35 0.057 6.339 0.824 1.00 0.36 O ATOM 451 CB HIS C 35 2.890 7.254 1.751 1.00 0.33 C ATOM 452 CG HIS C 35 4.372 7.083 1.883 1.00 0.32 C ATOM 453 ND1 HIS C 35 5.230 7.659 0.986 1.00 0.42 N ATOM 454 CD2 HIS C 35 5.093 6.411 2.815 1.00 0.42 C ATOM 455 CE1 HIS C 35 6.447 7.327 1.374 1.00 0.42 C ATOM 456 NE2 HIS C 35 6.417 6.569 2.484 1.00 0.42 N ATOM 0 H HIS C 35 2.482 5.171 0.183 1.00 0.32 H new ATOM 0 HA HIS C 35 2.309 5.682 3.084 1.00 0.32 H new ATOM 0 HB2 HIS C 35 2.663 7.574 0.734 1.00 0.33 H new ATOM 0 HB3 HIS C 35 2.568 8.055 2.416 1.00 0.33 H new ATOM 0 HD2 HIS C 35 4.701 5.858 3.656 1.00 0.42 H new ATOM 0 HE1 HIS C 35 7.351 7.626 0.865 1.00 0.42 H new ATOM 0 HE2 HIS C 35 7.220 6.186 2.983 1.00 0.42 H new ATOM 464 N TRP C 36 -0.049 6.543 3.070 1.00 0.33 N ATOM 465 CA TRP C 36 -1.473 6.852 3.107 1.00 0.34 C ATOM 466 C TRP C 36 -1.751 8.160 2.379 1.00 0.28 C ATOM 467 O TRP C 36 -2.781 8.309 1.734 1.00 0.37 O ATOM 468 CB TRP C 36 -1.955 6.942 4.558 1.00 0.47 C ATOM 469 CG TRP C 36 -3.445 7.044 4.703 1.00 0.47 C ATOM 470 CD1 TRP C 36 -4.161 8.141 5.086 1.00 0.50 C ATOM 471 CD2 TRP C 36 -4.401 6.003 4.472 1.00 0.50 C ATOM 472 NE1 TRP C 36 -5.501 7.841 5.121 1.00 0.54 N ATOM 473 CE2 TRP C 36 -5.674 6.539 4.740 1.00 0.54 C ATOM 474 CE3 TRP C 36 -4.304 4.672 4.063 1.00 0.57 C ATOM 475 CZ2 TRP C 36 -6.838 5.789 4.615 1.00 0.62 C ATOM 476 CZ3 TRP C 36 -5.460 3.928 3.940 1.00 0.66 C ATOM 477 CH2 TRP C 36 -6.713 4.488 4.213 1.00 0.68 C ATOM 0 H TRP C 36 0.397 6.525 3.987 1.00 0.33 H new ATOM 0 HA TRP C 36 -2.017 6.052 2.604 1.00 0.34 H new ATOM 0 HB2 TRP C 36 -1.607 6.063 5.100 1.00 0.47 H new ATOM 0 HB3 TRP C 36 -1.494 7.810 5.029 1.00 0.47 H new ATOM 0 HD1 TRP C 36 -3.736 9.104 5.326 1.00 0.50 H new ATOM 0 HE1 TRP C 36 -6.246 8.485 5.388 1.00 0.54 H new ATOM 0 HE3 TRP C 36 -3.342 4.232 3.847 1.00 0.57 H new ATOM 0 HZ2 TRP C 36 -7.806 6.218 4.828 1.00 0.62 H new ATOM 0 HZ3 TRP C 36 -5.396 2.896 3.628 1.00 0.66 H new ATOM 0 HH2 TRP C 36 -7.599 3.880 4.104 1.00 0.68 H new ATOM 488 N ARG C 37 -0.812 9.094 2.473 1.00 0.35 N ATOM 489 CA ARG C 37 -0.942 10.386 1.803 1.00 0.44 C ATOM 490 C ARG C 37 -0.848 10.223 0.289 1.00 0.41 C ATOM 491 O ARG C 37 -1.529 10.914 -0.464 1.00 0.51 O ATOM 492 CB ARG C 37 0.151 11.349 2.265 1.00 0.61 C ATOM 493 CG ARG C 37 0.229 11.527 3.769 1.00 0.70 C ATOM 494 CD ARG C 37 1.404 12.412 4.151 1.00 1.05 C ATOM 495 NE ARG C 37 2.650 11.978 3.512 1.00 1.72 N ATOM 496 CZ ARG C 37 3.760 11.632 4.169 1.00 2.32 C ATOM 497 NH1 ARG C 37 3.786 11.641 5.496 1.00 2.37 N ATOM 498 NH2 ARG C 37 4.844 11.279 3.490 1.00 3.33 N ATOM 0 H ARG C 37 0.050 8.982 3.007 1.00 0.35 H new ATOM 0 HA ARG C 37 -1.919 10.793 2.064 1.00 0.44 H new ATOM 0 HB2 ARG C 37 1.114 10.988 1.903 1.00 0.61 H new ATOM 0 HB3 ARG C 37 -0.019 12.322 1.804 1.00 0.61 H new ATOM 0 HG2 ARG C 37 -0.698 11.968 4.135 1.00 0.70 H new ATOM 0 HG3 ARG C 37 0.330 10.554 4.249 1.00 0.70 H new ATOM 0 HD2 ARG C 37 1.190 13.442 3.865 1.00 1.05 H new ATOM 0 HD3 ARG C 37 1.529 12.401 5.234 1.00 1.05 H new ATOM 0 HE ARG C 37 2.671 11.937 2.493 1.00 1.72 H new ATOM 0 HH11 ARG C 37 2.955 11.913 6.021 1.00 2.37 H new ATOM 0 HH12 ARG C 37 4.637 11.376 5.991 1.00 2.37 H new ATOM 0 HH21 ARG C 37 4.827 11.273 2.470 1.00 3.33 H new ATOM 0 HH22 ARG C 37 5.694 11.014 3.988 1.00 3.33 H new ATOM 512 N CYS C 38 0.005 9.306 -0.146 1.00 0.37 N ATOM 513 CA CYS C 38 0.212 9.068 -1.568 1.00 0.36 C ATOM 514 C CYS C 38 -0.978 8.331 -2.176 1.00 0.36 C ATOM 515 O CYS C 38 -1.218 8.401 -3.378 1.00 0.42 O ATOM 516 CB CYS C 38 1.507 8.283 -1.787 1.00 0.34 C ATOM 517 SG CYS C 38 2.987 9.182 -1.267 1.00 0.54 S ATOM 0 H CYS C 38 0.566 8.714 0.466 1.00 0.37 H new ATOM 0 HA CYS C 38 0.299 10.031 -2.071 1.00 0.36 H new ATOM 0 HB2 CYS C 38 1.450 7.343 -1.239 1.00 0.34 H new ATOM 0 HB3 CYS C 38 1.596 8.031 -2.844 1.00 0.34 H new ATOM 522 N HIS C 39 -1.721 7.630 -1.335 1.00 0.35 N ATOM 523 CA HIS C 39 -2.903 6.910 -1.784 1.00 0.39 C ATOM 524 C HIS C 39 -4.150 7.771 -1.644 1.00 0.46 C ATOM 525 O HIS C 39 -4.879 7.995 -2.612 1.00 0.61 O ATOM 526 CB HIS C 39 -3.075 5.615 -0.991 1.00 0.43 C ATOM 527 CG HIS C 39 -2.337 4.450 -1.568 1.00 0.44 C ATOM 528 ND1 HIS C 39 -2.955 3.265 -1.896 1.00 0.55 N ATOM 529 CD2 HIS C 39 -1.026 4.282 -1.862 1.00 0.53 C ATOM 530 CE1 HIS C 39 -2.058 2.417 -2.363 1.00 0.59 C ATOM 531 NE2 HIS C 39 -0.881 3.009 -2.355 1.00 0.56 N ATOM 0 H HIS C 39 -1.527 7.544 -0.337 1.00 0.35 H new ATOM 0 HA HIS C 39 -2.766 6.666 -2.837 1.00 0.39 H new ATOM 0 HB2 HIS C 39 -2.734 5.778 0.031 1.00 0.43 H new ATOM 0 HB3 HIS C 39 -4.136 5.371 -0.938 1.00 0.43 H new ATOM 0 HD2 HIS C 39 -0.241 5.013 -1.733 1.00 0.53 H new ATOM 0 HE1 HIS C 39 -2.255 1.409 -2.695 1.00 0.59 H new ATOM 0 HE2 HIS C 39 -0.004 2.590 -2.665 1.00 0.56 H new ATOM 540 N PHE C 40 -4.376 8.270 -0.442 1.00 0.41 N ATOM 541 CA PHE C 40 -5.578 9.024 -0.134 1.00 0.49 C ATOM 542 C PHE C 40 -5.228 10.475 0.159 1.00 0.54 C ATOM 543 O PHE C 40 -4.186 10.762 0.747 1.00 0.72 O ATOM 544 CB PHE C 40 -6.296 8.406 1.069 1.00 0.51 C ATOM 545 CG PHE C 40 -6.874 7.044 0.801 1.00 0.56 C ATOM 546 CD1 PHE C 40 -6.085 5.909 0.912 1.00 0.55 C ATOM 547 CD2 PHE C 40 -8.203 6.898 0.437 1.00 0.71 C ATOM 548 CE1 PHE C 40 -6.612 4.656 0.663 1.00 0.66 C ATOM 549 CE2 PHE C 40 -8.736 5.648 0.189 1.00 0.80 C ATOM 550 CZ PHE C 40 -7.948 4.527 0.312 1.00 0.77 C ATOM 0 H PHE C 40 -3.735 8.165 0.345 1.00 0.41 H new ATOM 0 HA PHE C 40 -6.242 8.989 -0.998 1.00 0.49 H new ATOM 0 HB2 PHE C 40 -5.595 8.335 1.901 1.00 0.51 H new ATOM 0 HB3 PHE C 40 -7.097 9.074 1.384 1.00 0.51 H new ATOM 0 HD1 PHE C 40 -5.048 6.005 1.196 1.00 0.55 H new ATOM 0 HD2 PHE C 40 -8.830 7.773 0.346 1.00 0.71 H new ATOM 0 HE1 PHE C 40 -5.986 3.780 0.741 1.00 0.66 H new ATOM 0 HE2 PHE C 40 -9.772 5.551 -0.102 1.00 0.80 H new ATOM 0 HZ PHE C 40 -8.369 3.548 0.136 1.00 0.77 H new ATOM 560 N PRO C 41 -6.098 11.407 -0.252 1.00 0.89 N ATOM 561 CA PRO C 41 -5.897 12.838 -0.017 1.00 1.04 C ATOM 562 C PRO C 41 -5.962 13.190 1.466 1.00 1.30 C ATOM 563 O PRO C 41 -6.441 12.407 2.292 1.00 1.93 O ATOM 564 CB PRO C 41 -7.055 13.492 -0.775 1.00 1.81 C ATOM 565 CG PRO C 41 -8.096 12.435 -0.863 1.00 2.12 C ATOM 566 CD PRO C 41 -7.349 11.140 -0.980 1.00 1.43 C ATOM 0 HA PRO C 41 -4.914 13.173 -0.349 1.00 1.04 H new ATOM 0 HB2 PRO C 41 -7.427 14.371 -0.248 1.00 1.81 H new ATOM 0 HB3 PRO C 41 -6.743 13.823 -1.765 1.00 1.81 H new ATOM 0 HG2 PRO C 41 -8.735 12.440 0.020 1.00 2.12 H new ATOM 0 HG3 PRO C 41 -8.743 12.593 -1.726 1.00 2.12 H new ATOM 0 HD2 PRO C 41 -7.904 10.313 -0.537 1.00 1.43 H new ATOM 0 HD3 PRO C 41 -7.161 10.876 -2.021 1.00 1.43 H new ATOM 574 N ALA C 42 -5.490 14.388 1.783 1.00 1.64 N ATOM 575 CA ALA C 42 -5.306 14.830 3.165 1.00 2.34 C ATOM 576 C ALA C 42 -6.618 14.921 3.941 1.00 1.92 C ATOM 577 O ALA C 42 -6.608 15.033 5.165 1.00 2.41 O ATOM 578 CB ALA C 42 -4.594 16.174 3.185 1.00 3.30 C ATOM 0 H ALA C 42 -5.222 15.086 1.089 1.00 1.64 H new ATOM 0 HA ALA C 42 -4.698 14.075 3.664 1.00 2.34 H new ATOM 0 HB1 ALA C 42 -4.459 16.499 4.217 1.00 3.30 H new ATOM 0 HB2 ALA C 42 -3.620 16.077 2.705 1.00 3.30 H new ATOM 0 HB3 ALA C 42 -5.192 16.910 2.648 1.00 3.30 H new ATOM 584 N GLY C 43 -7.741 14.881 3.239 1.00 1.37 N ATOM 585 CA GLY C 43 -9.027 14.938 3.905 1.00 1.46 C ATOM 586 C GLY C 43 -9.525 13.568 4.325 1.00 1.21 C ATOM 587 O GLY C 43 -10.540 13.454 5.011 1.00 1.41 O ATOM 0 H GLY C 43 -7.785 14.810 2.222 1.00 1.37 H new ATOM 0 HA2 GLY C 43 -8.949 15.578 4.784 1.00 1.46 H new ATOM 0 HA3 GLY C 43 -9.757 15.398 3.239 1.00 1.46 H new ATOM 591 N THR C 44 -8.813 12.526 3.922 1.00 0.90 N ATOM 592 CA THR C 44 -9.207 11.166 4.251 1.00 0.76 C ATOM 593 C THR C 44 -8.554 10.703 5.554 1.00 0.65 C ATOM 594 O THR C 44 -7.345 10.843 5.746 1.00 0.73 O ATOM 595 CB THR C 44 -8.826 10.195 3.117 1.00 0.83 C ATOM 596 OG1 THR C 44 -9.317 10.699 1.867 1.00 1.03 O ATOM 597 CG2 THR C 44 -9.403 8.810 3.368 1.00 0.99 C ATOM 0 H THR C 44 -7.960 12.597 3.367 1.00 0.90 H new ATOM 0 HA THR C 44 -10.290 11.163 4.377 1.00 0.76 H new ATOM 0 HB THR C 44 -7.739 10.115 3.084 1.00 0.83 H new ATOM 0 HG1 THR C 44 -9.215 10.013 1.175 1.00 1.03 H new ATOM 0 HG21 THR C 44 -9.119 8.144 2.553 1.00 0.99 H new ATOM 0 HG22 THR C 44 -9.014 8.419 4.308 1.00 0.99 H new ATOM 0 HG23 THR C 44 -10.490 8.873 3.423 1.00 0.99 H new ATOM 605 N SER C 45 -9.368 10.162 6.446 1.00 0.67 N ATOM 606 CA SER C 45 -8.885 9.645 7.713 1.00 0.69 C ATOM 607 C SER C 45 -8.516 8.176 7.554 1.00 0.61 C ATOM 608 O SER C 45 -9.089 7.472 6.720 1.00 0.66 O ATOM 609 CB SER C 45 -9.970 9.807 8.782 1.00 0.91 C ATOM 610 OG SER C 45 -9.469 9.535 10.077 1.00 1.60 O ATOM 0 H SER C 45 -10.375 10.070 6.312 1.00 0.67 H new ATOM 0 HA SER C 45 -8.000 10.201 8.023 1.00 0.69 H new ATOM 0 HB2 SER C 45 -10.365 10.822 8.750 1.00 0.91 H new ATOM 0 HB3 SER C 45 -10.800 9.135 8.564 1.00 0.91 H new ATOM 0 HG SER C 45 -10.186 9.649 10.736 1.00 1.60 H new ATOM 616 N ARG C 46 -7.551 7.717 8.337 1.00 0.66 N ATOM 617 CA ARG C 46 -7.138 6.325 8.292 1.00 0.70 C ATOM 618 C ARG C 46 -8.127 5.474 9.080 1.00 0.82 C ATOM 619 O ARG C 46 -8.471 5.810 10.213 1.00 0.97 O ATOM 620 CB ARG C 46 -5.743 6.145 8.883 1.00 0.86 C ATOM 621 CG ARG C 46 -4.684 7.074 8.319 1.00 1.10 C ATOM 622 CD ARG C 46 -3.332 6.782 8.947 1.00 1.09 C ATOM 623 NE ARG C 46 -2.264 7.611 8.400 1.00 1.43 N ATOM 624 CZ ARG C 46 -0.993 7.534 8.794 1.00 1.76 C ATOM 625 NH1 ARG C 46 -0.636 6.665 9.732 1.00 1.65 N ATOM 626 NH2 ARG C 46 -0.083 8.323 8.246 1.00 2.68 N ATOM 0 H ARG C 46 -7.041 8.289 9.010 1.00 0.66 H new ATOM 0 HA ARG C 46 -7.117 6.010 7.249 1.00 0.70 H new ATOM 0 HB2 ARG C 46 -5.799 6.294 9.961 1.00 0.86 H new ATOM 0 HB3 ARG C 46 -5.426 5.115 8.720 1.00 0.86 H new ATOM 0 HG2 ARG C 46 -4.623 6.952 7.238 1.00 1.10 H new ATOM 0 HG3 ARG C 46 -4.963 8.111 8.508 1.00 1.10 H new ATOM 0 HD2 ARG C 46 -3.394 6.942 10.023 1.00 1.09 H new ATOM 0 HD3 ARG C 46 -3.085 5.731 8.794 1.00 1.09 H new ATOM 0 HE ARG C 46 -2.503 8.288 7.675 1.00 1.43 H new ATOM 0 HH11 ARG C 46 -1.335 6.054 10.154 1.00 1.65 H new ATOM 0 HH12 ARG C 46 0.338 6.609 10.031 1.00 1.65 H new ATOM 0 HH21 ARG C 46 -0.354 8.989 7.523 1.00 2.68 H new ATOM 0 HH22 ARG C 46 0.890 8.265 8.547 1.00 2.68 H new ATOM 640 N PRO C 47 -8.593 4.362 8.498 1.00 0.82 N ATOM 641 CA PRO C 47 -9.580 3.500 9.145 1.00 1.01 C ATOM 642 C PRO C 47 -8.987 2.745 10.330 1.00 1.13 C ATOM 643 O PRO C 47 -7.920 2.141 10.222 1.00 1.14 O ATOM 644 CB PRO C 47 -9.995 2.527 8.036 1.00 1.02 C ATOM 645 CG PRO C 47 -8.839 2.495 7.098 1.00 0.83 C ATOM 646 CD PRO C 47 -8.189 3.851 7.177 1.00 0.70 C ATOM 0 HA PRO C 47 -10.415 4.068 9.555 1.00 1.01 H new ATOM 0 HB2 PRO C 47 -10.204 1.536 8.439 1.00 1.02 H new ATOM 0 HB3 PRO C 47 -10.901 2.865 7.534 1.00 1.02 H new ATOM 0 HG2 PRO C 47 -8.135 1.710 7.376 1.00 0.83 H new ATOM 0 HG3 PRO C 47 -9.170 2.282 6.082 1.00 0.83 H new ATOM 0 HD2 PRO C 47 -7.105 3.780 7.091 1.00 0.70 H new ATOM 0 HD3 PRO C 47 -8.530 4.505 6.374 1.00 0.70 H new ATOM 654 N GLY C 48 -9.692 2.768 11.454 1.00 1.31 N ATOM 655 CA GLY C 48 -9.201 2.115 12.655 1.00 1.49 C ATOM 656 C GLY C 48 -9.339 0.609 12.588 1.00 1.61 C ATOM 657 O GLY C 48 -8.918 -0.108 13.498 1.00 1.90 O ATOM 0 H GLY C 48 -10.597 3.228 11.557 1.00 1.31 H new ATOM 0 HA2 GLY C 48 -8.153 2.375 12.805 1.00 1.49 H new ATOM 0 HA3 GLY C 48 -9.749 2.490 13.519 1.00 1.49 H new ATOM 661 N THR C 49 -9.915 0.134 11.496 1.00 1.53 N ATOM 662 CA THR C 49 -10.125 -1.284 11.287 1.00 1.70 C ATOM 663 C THR C 49 -8.925 -1.924 10.593 1.00 1.25 C ATOM 664 O THR C 49 -8.895 -3.136 10.374 1.00 1.89 O ATOM 665 CB THR C 49 -11.396 -1.520 10.450 1.00 2.25 C ATOM 666 OG1 THR C 49 -11.442 -0.589 9.356 1.00 2.72 O ATOM 667 CG2 THR C 49 -12.644 -1.367 11.305 1.00 2.75 C ATOM 0 H THR C 49 -10.249 0.722 10.732 1.00 1.53 H new ATOM 0 HA THR C 49 -10.246 -1.750 12.265 1.00 1.70 H new ATOM 0 HB THR C 49 -11.365 -2.538 10.061 1.00 2.25 H new ATOM 0 HG1 THR C 49 -12.252 -0.746 8.827 1.00 2.72 H new ATOM 0 HG21 THR C 49 -13.529 -1.538 10.692 1.00 2.75 H new ATOM 0 HG22 THR C 49 -12.620 -2.093 12.118 1.00 2.75 H new ATOM 0 HG23 THR C 49 -12.680 -0.360 11.720 1.00 2.75 H new ATOM 675 N GLY C 50 -7.936 -1.106 10.247 1.00 0.82 N ATOM 676 CA GLY C 50 -6.749 -1.621 9.600 1.00 0.74 C ATOM 677 C GLY C 50 -6.330 -0.785 8.414 1.00 0.57 C ATOM 678 O GLY C 50 -7.175 -0.209 7.725 1.00 0.60 O ATOM 0 H GLY C 50 -7.938 -0.098 10.404 1.00 0.82 H new ATOM 0 HA2 GLY C 50 -5.933 -1.658 10.321 1.00 0.74 H new ATOM 0 HA3 GLY C 50 -6.932 -2.645 9.273 1.00 0.74 H new ATOM 682 N LEU C 51 -5.029 -0.725 8.175 1.00 0.50 N ATOM 683 CA LEU C 51 -4.482 0.041 7.067 1.00 0.41 C ATOM 684 C LEU C 51 -4.719 -0.705 5.753 1.00 0.32 C ATOM 685 O LEU C 51 -4.312 -1.860 5.594 1.00 0.33 O ATOM 686 CB LEU C 51 -2.982 0.275 7.296 1.00 0.50 C ATOM 687 CG LEU C 51 -2.460 1.678 6.958 1.00 0.57 C ATOM 688 CD1 LEU C 51 -2.620 1.976 5.479 1.00 0.87 C ATOM 689 CD2 LEU C 51 -3.172 2.733 7.793 1.00 0.86 C ATOM 0 H LEU C 51 -4.327 -1.203 8.740 1.00 0.50 H new ATOM 0 HA LEU C 51 -4.982 1.008 7.009 1.00 0.41 H new ATOM 0 HB2 LEU C 51 -2.758 0.068 8.342 1.00 0.50 H new ATOM 0 HB3 LEU C 51 -2.427 -0.451 6.702 1.00 0.50 H new ATOM 0 HG LEU C 51 -1.397 1.707 7.198 1.00 0.57 H new ATOM 0 HD11 LEU C 51 -2.242 2.976 5.266 1.00 0.87 H new ATOM 0 HD12 LEU C 51 -2.058 1.245 4.898 1.00 0.87 H new ATOM 0 HD13 LEU C 51 -3.675 1.921 5.209 1.00 0.87 H new ATOM 0 HD21 LEU C 51 -2.787 3.720 7.538 1.00 0.86 H new ATOM 0 HD22 LEU C 51 -4.242 2.697 7.589 1.00 0.86 H new ATOM 0 HD23 LEU C 51 -2.998 2.538 8.851 1.00 0.86 H new ATOM 701 N ARG C 52 -5.382 -0.045 4.814 1.00 0.32 N ATOM 702 CA ARG C 52 -5.762 -0.682 3.560 1.00 0.33 C ATOM 703 C ARG C 52 -5.121 0.015 2.370 1.00 0.32 C ATOM 704 O ARG C 52 -5.136 1.239 2.273 1.00 0.42 O ATOM 705 CB ARG C 52 -7.284 -0.666 3.393 1.00 0.48 C ATOM 706 CG ARG C 52 -8.033 -1.444 4.459 1.00 0.66 C ATOM 707 CD ARG C 52 -9.535 -1.403 4.227 1.00 0.79 C ATOM 708 NE ARG C 52 -10.067 -0.045 4.282 1.00 1.33 N ATOM 709 CZ ARG C 52 -11.330 0.250 4.581 1.00 1.77 C ATOM 710 NH1 ARG C 52 -12.201 -0.718 4.848 1.00 1.77 N ATOM 711 NH2 ARG C 52 -11.726 1.513 4.599 1.00 2.65 N ATOM 0 H ARG C 52 -5.668 0.931 4.896 1.00 0.32 H new ATOM 0 HA ARG C 52 -5.408 -1.712 3.595 1.00 0.33 H new ATOM 0 HB2 ARG C 52 -7.629 0.368 3.403 1.00 0.48 H new ATOM 0 HB3 ARG C 52 -7.536 -1.076 2.415 1.00 0.48 H new ATOM 0 HG2 ARG C 52 -7.692 -2.479 4.462 1.00 0.66 H new ATOM 0 HG3 ARG C 52 -7.804 -1.030 5.441 1.00 0.66 H new ATOM 0 HD2 ARG C 52 -9.762 -1.841 3.255 1.00 0.79 H new ATOM 0 HD3 ARG C 52 -10.033 -2.017 4.977 1.00 0.79 H new ATOM 0 HE ARG C 52 -9.431 0.726 4.079 1.00 1.33 H new ATOM 0 HH11 ARG C 52 -11.903 -1.693 4.824 1.00 1.77 H new ATOM 0 HH12 ARG C 52 -13.168 -0.486 5.076 1.00 1.77 H new ATOM 0 HH21 ARG C 52 -11.064 2.258 4.384 1.00 2.65 H new ATOM 0 HH22 ARG C 52 -12.694 1.741 4.828 1.00 2.65 H new ATOM 725 N CYS C 53 -4.553 -0.774 1.468 1.00 0.33 N ATOM 726 CA CYS C 53 -4.046 -0.244 0.212 1.00 0.41 C ATOM 727 C CYS C 53 -5.220 0.010 -0.737 1.00 0.45 C ATOM 728 O CYS C 53 -6.373 -0.177 -0.351 1.00 0.47 O ATOM 729 CB CYS C 53 -3.053 -1.221 -0.419 1.00 0.47 C ATOM 730 SG CYS C 53 -3.832 -2.653 -1.192 1.00 0.49 S ATOM 0 H CYS C 53 -4.432 -1.780 1.583 1.00 0.33 H new ATOM 0 HA CYS C 53 -3.524 0.694 0.401 1.00 0.41 H new ATOM 0 HB2 CYS C 53 -2.463 -0.692 -1.167 1.00 0.47 H new ATOM 0 HB3 CYS C 53 -2.360 -1.566 0.348 1.00 0.47 H new ATOM 735 N ARG C 54 -4.931 0.386 -1.977 1.00 0.58 N ATOM 736 CA ARG C 54 -5.976 0.794 -2.914 1.00 0.68 C ATOM 737 C ARG C 54 -6.951 -0.350 -3.194 1.00 0.64 C ATOM 738 O ARG C 54 -8.163 -0.202 -3.021 1.00 0.68 O ATOM 739 CB ARG C 54 -5.349 1.271 -4.225 1.00 0.87 C ATOM 740 CG ARG C 54 -6.351 1.872 -5.194 1.00 1.28 C ATOM 741 CD ARG C 54 -5.703 2.221 -6.521 1.00 1.82 C ATOM 742 NE ARG C 54 -5.193 1.037 -7.209 1.00 2.43 N ATOM 743 CZ ARG C 54 -4.295 1.075 -8.194 1.00 3.20 C ATOM 744 NH1 ARG C 54 -3.815 2.240 -8.616 1.00 3.47 N ATOM 745 NH2 ARG C 54 -3.881 -0.051 -8.758 1.00 4.09 N ATOM 0 H ARG C 54 -3.985 0.418 -2.358 1.00 0.58 H new ATOM 0 HA ARG C 54 -6.533 1.612 -2.458 1.00 0.68 H new ATOM 0 HB2 ARG C 54 -4.582 2.012 -4.002 1.00 0.87 H new ATOM 0 HB3 ARG C 54 -4.850 0.430 -4.706 1.00 0.87 H new ATOM 0 HG2 ARG C 54 -7.165 1.167 -5.360 1.00 1.28 H new ATOM 0 HG3 ARG C 54 -6.790 2.768 -4.756 1.00 1.28 H new ATOM 0 HD2 ARG C 54 -6.430 2.725 -7.158 1.00 1.82 H new ATOM 0 HD3 ARG C 54 -4.886 2.922 -6.352 1.00 1.82 H new ATOM 0 HE ARG C 54 -5.546 0.125 -6.918 1.00 2.43 H new ATOM 0 HH11 ARG C 54 -4.133 3.109 -8.186 1.00 3.47 H new ATOM 0 HH12 ARG C 54 -3.128 2.266 -9.370 1.00 3.47 H new ATOM 0 HH21 ARG C 54 -4.249 -0.947 -8.439 1.00 4.09 H new ATOM 0 HH22 ARG C 54 -3.194 -0.021 -9.511 1.00 4.09 H new ATOM 759 N SER C 55 -6.413 -1.497 -3.591 1.00 0.62 N ATOM 760 CA SER C 55 -7.235 -2.637 -3.981 1.00 0.65 C ATOM 761 C SER C 55 -8.073 -3.154 -2.812 1.00 0.60 C ATOM 762 O SER C 55 -9.257 -3.453 -2.969 1.00 0.68 O ATOM 763 CB SER C 55 -6.347 -3.752 -4.531 1.00 0.72 C ATOM 764 OG SER C 55 -5.492 -3.256 -5.547 1.00 1.54 O ATOM 0 H SER C 55 -5.408 -1.663 -3.652 1.00 0.62 H new ATOM 0 HA SER C 55 -7.924 -2.306 -4.758 1.00 0.65 H new ATOM 0 HB2 SER C 55 -5.752 -4.181 -3.725 1.00 0.72 H new ATOM 0 HB3 SER C 55 -6.967 -4.554 -4.930 1.00 0.72 H new ATOM 0 HG SER C 55 -4.930 -3.984 -5.886 1.00 1.54 H new ATOM 770 N CYS C 56 -7.469 -3.236 -1.633 1.00 0.52 N ATOM 771 CA CYS C 56 -8.169 -3.739 -0.458 1.00 0.54 C ATOM 772 C CYS C 56 -9.217 -2.739 0.035 1.00 0.61 C ATOM 773 O CYS C 56 -10.112 -3.094 0.798 1.00 0.72 O ATOM 774 CB CYS C 56 -7.184 -4.070 0.664 1.00 0.50 C ATOM 775 SG CYS C 56 -5.983 -5.360 0.245 1.00 0.65 S ATOM 0 H CYS C 56 -6.501 -2.962 -1.465 1.00 0.52 H new ATOM 0 HA CYS C 56 -8.683 -4.655 -0.750 1.00 0.54 H new ATOM 0 HB2 CYS C 56 -6.645 -3.163 0.938 1.00 0.50 H new ATOM 0 HB3 CYS C 56 -7.746 -4.385 1.544 1.00 0.50 H new ATOM 780 N SER C 57 -9.104 -1.490 -0.402 1.00 0.62 N ATOM 781 CA SER C 57 -10.062 -0.459 -0.025 1.00 0.74 C ATOM 782 C SER C 57 -11.275 -0.473 -0.954 1.00 0.89 C ATOM 783 O SER C 57 -12.223 0.290 -0.764 1.00 1.13 O ATOM 784 CB SER C 57 -9.401 0.919 -0.050 1.00 0.78 C ATOM 785 OG SER C 57 -8.348 0.999 0.896 1.00 1.25 O ATOM 0 H SER C 57 -8.358 -1.167 -1.018 1.00 0.62 H new ATOM 0 HA SER C 57 -10.402 -0.671 0.989 1.00 0.74 H new ATOM 0 HB2 SER C 57 -9.013 1.121 -1.048 1.00 0.78 H new ATOM 0 HB3 SER C 57 -10.145 1.686 0.164 1.00 0.78 H new ATOM 0 HG SER C 57 -7.492 0.835 0.448 1.00 1.25 H new ATOM 791 N GLY C 58 -11.242 -1.341 -1.958 1.00 0.86 N ATOM 792 CA GLY C 58 -12.357 -1.448 -2.878 1.00 1.06 C ATOM 793 C GLY C 58 -12.041 -0.862 -4.237 1.00 1.50 C ATOM 794 O GLY C 58 -12.806 -1.025 -5.187 1.00 2.19 O ATOM 0 H GLY C 58 -10.464 -1.972 -2.151 1.00 0.86 H new ATOM 0 HA2 GLY C 58 -12.631 -2.497 -2.992 1.00 1.06 H new ATOM 0 HA3 GLY C 58 -13.223 -0.936 -2.457 1.00 1.06 H new ATOM 798 N ASP C 59 -10.909 -0.184 -4.338 1.00 2.14 N ATOM 799 CA ASP C 59 -10.502 0.428 -5.595 1.00 3.08 C ATOM 800 C ASP C 59 -9.617 -0.520 -6.386 1.00 3.78 C ATOM 801 O ASP C 59 -8.415 -0.298 -6.535 1.00 4.32 O ATOM 802 CB ASP C 59 -9.775 1.754 -5.354 1.00 3.95 C ATOM 803 CG ASP C 59 -10.716 2.871 -4.958 1.00 4.66 C ATOM 804 OD1 ASP C 59 -11.376 3.446 -5.849 1.00 5.15 O ATOM 805 OD2 ASP C 59 -10.798 3.183 -3.751 1.00 5.12 O ATOM 0 H ASP C 59 -10.256 -0.043 -3.567 1.00 2.14 H new ATOM 0 HA ASP C 59 -11.402 0.635 -6.174 1.00 3.08 H new ATOM 0 HB2 ASP C 59 -9.029 1.618 -4.571 1.00 3.95 H new ATOM 0 HB3 ASP C 59 -9.239 2.040 -6.259 1.00 3.95 H new ATOM 810 N VAL C 60 -10.221 -1.588 -6.877 1.00 4.28 N ATOM 811 CA VAL C 60 -9.508 -2.561 -7.684 1.00 5.35 C ATOM 812 C VAL C 60 -9.582 -2.165 -9.151 1.00 6.12 C ATOM 813 O VAL C 60 -10.650 -2.219 -9.760 1.00 6.50 O ATOM 814 CB VAL C 60 -10.087 -3.982 -7.506 1.00 5.93 C ATOM 815 CG1 VAL C 60 -9.236 -5.005 -8.241 1.00 6.76 C ATOM 816 CG2 VAL C 60 -10.199 -4.335 -6.031 1.00 6.03 C ATOM 0 H VAL C 60 -11.207 -1.803 -6.730 1.00 4.28 H new ATOM 0 HA VAL C 60 -8.470 -2.573 -7.351 1.00 5.35 H new ATOM 0 HB VAL C 60 -11.088 -3.999 -7.937 1.00 5.93 H new ATOM 0 HG11 VAL C 60 -9.661 -5.999 -8.103 1.00 6.76 H new ATOM 0 HG12 VAL C 60 -9.215 -4.764 -9.304 1.00 6.76 H new ATOM 0 HG13 VAL C 60 -8.221 -4.986 -7.844 1.00 6.76 H new ATOM 0 HG21 VAL C 60 -10.609 -5.340 -5.927 1.00 6.03 H new ATOM 0 HG22 VAL C 60 -9.211 -4.297 -5.572 1.00 6.03 H new ATOM 0 HG23 VAL C 60 -10.857 -3.622 -5.535 1.00 6.03 H new ATOM 826 N THR C 61 -8.455 -1.734 -9.703 1.00 6.63 N ATOM 827 CA THR C 61 -8.399 -1.315 -11.096 1.00 7.54 C ATOM 828 C THR C 61 -8.606 -2.504 -12.035 1.00 8.48 C ATOM 829 O THR C 61 -7.793 -3.428 -12.066 1.00 8.83 O ATOM 830 CB THR C 61 -7.058 -0.621 -11.415 1.00 7.91 C ATOM 831 OG1 THR C 61 -5.959 -1.427 -10.969 1.00 7.75 O ATOM 832 CG2 THR C 61 -6.990 0.746 -10.751 1.00 8.22 C ATOM 0 H THR C 61 -7.567 -1.666 -9.206 1.00 6.63 H new ATOM 0 HA THR C 61 -9.206 -0.600 -11.254 1.00 7.54 H new ATOM 0 HB THR C 61 -6.992 -0.493 -12.495 1.00 7.91 H new ATOM 0 HG1 THR C 61 -6.147 -2.370 -11.157 1.00 7.75 H new ATOM 0 HG21 THR C 61 -6.037 1.219 -10.988 1.00 8.22 H new ATOM 0 HG22 THR C 61 -7.805 1.370 -11.118 1.00 8.22 H new ATOM 0 HG23 THR C 61 -7.079 0.631 -9.671 1.00 8.22 H new ATOM 840 N PRO C 62 -9.708 -2.499 -12.800 1.00 9.10 N ATOM 841 CA PRO C 62 -10.037 -3.590 -13.715 1.00 10.15 C ATOM 842 C PRO C 62 -9.277 -3.495 -15.032 1.00 10.94 C ATOM 843 O PRO C 62 -8.975 -2.399 -15.515 1.00 11.04 O ATOM 844 CB PRO C 62 -11.532 -3.398 -13.943 1.00 10.68 C ATOM 845 CG PRO C 62 -11.741 -1.927 -13.829 1.00 10.16 C ATOM 846 CD PRO C 62 -10.724 -1.429 -12.834 1.00 9.07 C ATOM 0 HA PRO C 62 -9.769 -4.566 -13.310 1.00 10.15 H new ATOM 0 HB2 PRO C 62 -11.835 -3.767 -14.923 1.00 10.68 H new ATOM 0 HB3 PRO C 62 -12.119 -3.941 -13.203 1.00 10.68 H new ATOM 0 HG2 PRO C 62 -11.610 -1.440 -14.795 1.00 10.16 H new ATOM 0 HG3 PRO C 62 -12.754 -1.703 -13.494 1.00 10.16 H new ATOM 0 HD2 PRO C 62 -10.292 -0.478 -13.146 1.00 9.07 H new ATOM 0 HD3 PRO C 62 -11.170 -1.270 -11.852 1.00 9.07 H new ATOM 854 N ALA C 63 -8.954 -4.644 -15.601 1.00 11.65 N ATOM 855 CA ALA C 63 -8.239 -4.692 -16.862 1.00 12.54 C ATOM 856 C ALA C 63 -9.145 -5.209 -17.972 1.00 13.45 C ATOM 857 O ALA C 63 -9.909 -6.153 -17.761 1.00 13.86 O ATOM 858 CB ALA C 63 -7.009 -5.574 -16.735 1.00 13.10 C ATOM 0 H ALA C 63 -9.177 -5.558 -15.207 1.00 11.65 H new ATOM 0 HA ALA C 63 -7.922 -3.681 -17.118 1.00 12.54 H new ATOM 0 HB1 ALA C 63 -6.481 -5.602 -17.688 1.00 13.10 H new ATOM 0 HB2 ALA C 63 -6.350 -5.170 -15.967 1.00 13.10 H new ATOM 0 HB3 ALA C 63 -7.312 -6.584 -16.459 1.00 13.10 H new ATOM 864 N PRO C 64 -9.091 -4.592 -19.163 1.00 13.89 N ATOM 865 CA PRO C 64 -9.816 -5.080 -20.339 1.00 14.85 C ATOM 866 C PRO C 64 -9.181 -6.354 -20.889 1.00 15.87 C ATOM 867 O PRO C 64 -8.548 -6.349 -21.947 1.00 16.55 O ATOM 868 CB PRO C 64 -9.692 -3.934 -21.357 1.00 15.07 C ATOM 869 CG PRO C 64 -9.140 -2.776 -20.594 1.00 14.50 C ATOM 870 CD PRO C 64 -8.351 -3.362 -19.462 1.00 13.64 C ATOM 0 HA PRO C 64 -10.851 -5.334 -20.110 1.00 14.85 H new ATOM 0 HB2 PRO C 64 -9.033 -4.211 -22.180 1.00 15.07 H new ATOM 0 HB3 PRO C 64 -10.661 -3.690 -21.792 1.00 15.07 H new ATOM 0 HG2 PRO C 64 -8.508 -2.156 -21.230 1.00 14.50 H new ATOM 0 HG3 PRO C 64 -9.941 -2.137 -20.221 1.00 14.50 H new ATOM 0 HD2 PRO C 64 -7.320 -3.568 -19.750 1.00 13.64 H new ATOM 0 HD3 PRO C 64 -8.314 -2.692 -18.603 1.00 13.64 H new ATOM 878 N VAL C 65 -9.342 -7.443 -20.156 1.00 16.09 N ATOM 879 CA VAL C 65 -8.719 -8.705 -20.509 1.00 17.13 C ATOM 880 C VAL C 65 -9.766 -9.808 -20.643 1.00 17.88 C ATOM 881 O VAL C 65 -10.707 -9.893 -19.850 1.00 18.07 O ATOM 882 CB VAL C 65 -7.649 -9.107 -19.465 1.00 17.14 C ATOM 883 CG1 VAL C 65 -8.246 -9.180 -18.067 1.00 17.22 C ATOM 884 CG2 VAL C 65 -6.996 -10.428 -19.836 1.00 16.99 C ATOM 0 H VAL C 65 -9.904 -7.476 -19.306 1.00 16.09 H new ATOM 0 HA VAL C 65 -8.227 -8.574 -21.473 1.00 17.13 H new ATOM 0 HB VAL C 65 -6.881 -8.334 -19.465 1.00 17.14 H new ATOM 0 HG11 VAL C 65 -7.471 -9.465 -17.355 1.00 17.22 H new ATOM 0 HG12 VAL C 65 -8.651 -8.206 -17.793 1.00 17.22 H new ATOM 0 HG13 VAL C 65 -9.044 -9.922 -18.051 1.00 17.22 H new ATOM 0 HG21 VAL C 65 -6.248 -10.687 -19.086 1.00 16.99 H new ATOM 0 HG22 VAL C 65 -7.754 -11.210 -19.878 1.00 16.99 H new ATOM 0 HG23 VAL C 65 -6.516 -10.336 -20.810 1.00 16.99 H new ATOM 894 N GLU C 66 -9.604 -10.644 -21.654 1.00 18.42 N ATOM 895 CA GLU C 66 -10.538 -11.726 -21.914 1.00 19.24 C ATOM 896 C GLU C 66 -9.803 -13.057 -21.934 1.00 19.89 C ATOM 897 O GLU C 66 -9.879 -13.799 -20.932 1.00 20.26 O ATOM 898 CB GLU C 66 -11.257 -11.493 -23.243 1.00 19.51 C ATOM 899 CG GLU C 66 -12.079 -10.217 -23.272 1.00 19.47 C ATOM 900 CD GLU C 66 -12.696 -9.953 -24.625 1.00 19.59 C ATOM 901 OE1 GLU C 66 -12.021 -9.353 -25.489 1.00 19.53 O ATOM 902 OE2 GLU C 66 -13.859 -10.351 -24.837 1.00 19.84 O ATOM 903 OXT GLU C 66 -9.123 -13.345 -22.941 1.00 20.13 O ATOM 0 H GLU C 66 -8.827 -10.593 -22.313 1.00 18.42 H new ATOM 0 HA GLU C 66 -11.281 -11.751 -21.117 1.00 19.24 H new ATOM 0 HB2 GLU C 66 -10.519 -11.459 -24.045 1.00 19.51 H new ATOM 0 HB3 GLU C 66 -11.910 -12.341 -23.447 1.00 19.51 H new ATOM 0 HG2 GLU C 66 -12.869 -10.281 -22.523 1.00 19.47 H new ATOM 0 HG3 GLU C 66 -11.445 -9.375 -22.996 1.00 19.47 H new TER 910 GLU C 66 HETATM 911 ZN ZN C 101 4.755 7.740 -0.955 1.00 0.44 ZN HETATM 912 ZN ZN C 102 -3.884 -4.426 0.268 1.00 0.49 ZN