USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 276 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 TYR OH : rot 165:sc= 0 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -165:sc= -0.0396 (180deg=-0.263) USER MOD Single : A 5 ASN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-1.9!) USER MOD Single : A 14 LYS NZ :NH3+ -173:sc= -0.0695 (180deg=-0.132) USER MOD Single : A 16 HIS : no HD1:sc= -0.444 K(o=-0.44,f=-1.5) USER MOD Single : A 17 ASN : amide:sc= -0.594 K(o=-0.59,f=-1.4!) USER MOD Single : A 18 HIS : no HD1:sc= -2.32! C(o=-2.3!,f=-2.1!) USER MOD Single : A 20 LYS NZ :NH3+ 157:sc= -1.24 (180deg=-2.09!) USER MOD Single : A 21 SER OG : rot -18:sc= 0.309 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= -0.0139 (180deg=-0.137) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -172:sc= -0.015 (180deg=-0.138) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N PHE A 2 2.145 -3.399 4.844 1.00 0.58 N ATOM 11 CA PHE A 2 1.476 -4.642 4.480 1.00 0.59 C ATOM 12 C PHE A 2 1.792 -5.010 3.037 1.00 0.60 C ATOM 13 O PHE A 2 0.917 -5.043 2.173 1.00 0.84 O ATOM 14 CB PHE A 2 -0.029 -4.500 4.681 1.00 0.66 C ATOM 15 CG PHE A 2 -0.391 -4.054 6.063 1.00 0.74 C ATOM 16 CD1 PHE A 2 -0.785 -2.751 6.302 1.00 0.78 C ATOM 17 CD2 PHE A 2 -0.327 -4.938 7.123 1.00 0.89 C ATOM 18 CE1 PHE A 2 -1.112 -2.336 7.577 1.00 0.91 C ATOM 19 CE2 PHE A 2 -0.652 -4.532 8.400 1.00 1.01 C ATOM 20 CZ PHE A 2 -1.047 -3.228 8.627 1.00 0.99 C ATOM 0 HA PHE A 2 1.840 -5.442 5.124 1.00 0.59 H new ATOM 0 HB2 PHE A 2 -0.421 -3.784 3.959 1.00 0.66 H new ATOM 0 HB3 PHE A 2 -0.510 -5.456 4.475 1.00 0.66 H new ATOM 0 HD1 PHE A 2 -0.838 -2.050 5.482 1.00 0.78 H new ATOM 0 HD2 PHE A 2 -0.019 -5.958 6.949 1.00 0.89 H new ATOM 0 HE1 PHE A 2 -1.418 -1.315 7.752 1.00 0.91 H new ATOM 0 HE2 PHE A 2 -0.598 -5.232 9.221 1.00 1.01 H new ATOM 0 HZ PHE A 2 -1.305 -2.907 9.626 1.00 0.99 H new ATOM 30 N GLY A 3 3.058 -5.274 2.801 1.00 0.67 N ATOM 31 CA GLY A 3 3.540 -5.561 1.470 1.00 0.77 C ATOM 32 C GLY A 3 4.828 -4.826 1.207 1.00 0.66 C ATOM 33 O GLY A 3 5.894 -5.432 1.115 1.00 0.89 O ATOM 0 H GLY A 3 3.778 -5.296 3.523 1.00 0.67 H new ATOM 0 HA2 GLY A 3 3.697 -6.634 1.357 1.00 0.77 H new ATOM 0 HA3 GLY A 3 2.791 -5.269 0.734 1.00 0.77 H new ATOM 37 N CYS A 4 4.735 -3.509 1.122 1.00 0.59 N ATOM 38 CA CYS A 4 5.904 -2.678 0.963 1.00 0.61 C ATOM 39 C CYS A 4 6.738 -2.662 2.243 1.00 0.69 C ATOM 40 O CYS A 4 6.394 -2.010 3.230 1.00 1.67 O ATOM 41 CB CYS A 4 5.489 -1.267 0.560 1.00 0.67 C ATOM 42 SG CYS A 4 5.316 -1.031 -1.237 1.00 1.06 S ATOM 0 H CYS A 4 3.854 -2.996 1.161 1.00 0.59 H new ATOM 0 HA CYS A 4 6.526 -3.095 0.171 1.00 0.61 H new ATOM 0 HB2 CYS A 4 4.541 -1.027 1.041 1.00 0.67 H new ATOM 0 HB3 CYS A 4 6.227 -0.560 0.940 1.00 0.67 H new ATOM 47 N ASN A 5 7.818 -3.428 2.222 1.00 0.79 N ATOM 48 CA ASN A 5 8.750 -3.510 3.344 1.00 0.74 C ATOM 49 C ASN A 5 10.008 -2.703 3.055 1.00 0.83 C ATOM 50 O ASN A 5 11.086 -3.005 3.569 1.00 1.36 O ATOM 51 CB ASN A 5 9.134 -4.971 3.609 1.00 0.79 C ATOM 52 CG ASN A 5 8.149 -5.701 4.496 1.00 0.85 C ATOM 53 OD1 ASN A 5 6.876 -5.408 4.327 1.00 1.68 O flip ATOM 54 ND2 ASN A 5 8.531 -6.545 5.305 1.00 1.09 N flip ATOM 0 H ASN A 5 8.076 -4.012 1.427 1.00 0.79 H new ATOM 0 HA ASN A 5 8.257 -3.099 4.225 1.00 0.74 H new ATOM 0 HB2 ASN A 5 9.213 -5.496 2.657 1.00 0.79 H new ATOM 0 HB3 ASN A 5 10.120 -5.001 4.072 1.00 0.79 H new ATOM 0 HD21 ASN A 5 9.527 -6.742 5.405 1.00 1.09 H new ATOM 0 HD22 ASN A 5 7.852 -7.048 5.876 1.00 1.09 H new ATOM 61 N GLY A 6 9.858 -1.680 2.234 1.00 0.55 N ATOM 62 CA GLY A 6 10.990 -0.901 1.787 1.00 0.55 C ATOM 63 C GLY A 6 11.034 -0.817 0.276 1.00 0.44 C ATOM 64 O GLY A 6 10.275 -1.516 -0.394 1.00 0.50 O ATOM 0 H GLY A 6 8.959 -1.371 1.864 1.00 0.55 H new ATOM 0 HA2 GLY A 6 10.933 0.103 2.208 1.00 0.55 H new ATOM 0 HA3 GLY A 6 11.912 -1.350 2.156 1.00 0.55 H new ATOM 68 N PRO A 7 11.905 0.035 -0.286 1.00 0.44 N ATOM 69 CA PRO A 7 12.051 0.213 -1.739 1.00 0.51 C ATOM 70 C PRO A 7 12.147 -1.110 -2.506 1.00 0.58 C ATOM 71 O PRO A 7 11.509 -1.289 -3.543 1.00 0.72 O ATOM 72 CB PRO A 7 13.369 0.992 -1.885 1.00 0.58 C ATOM 73 CG PRO A 7 13.939 1.125 -0.508 1.00 0.61 C ATOM 74 CD PRO A 7 12.803 0.929 0.451 1.00 0.55 C ATOM 0 HA PRO A 7 11.180 0.720 -2.155 1.00 0.51 H new ATOM 0 HB2 PRO A 7 14.061 0.464 -2.542 1.00 0.58 H new ATOM 0 HB3 PRO A 7 13.193 1.972 -2.328 1.00 0.58 H new ATOM 0 HG2 PRO A 7 14.720 0.383 -0.339 1.00 0.61 H new ATOM 0 HG3 PRO A 7 14.396 2.105 -0.371 1.00 0.61 H new ATOM 0 HD2 PRO A 7 13.137 0.484 1.388 1.00 0.55 H new ATOM 0 HD3 PRO A 7 12.318 1.872 0.702 1.00 0.55 H new ATOM 82 N TRP A 8 12.934 -2.034 -1.976 1.00 0.64 N ATOM 83 CA TRP A 8 13.199 -3.309 -2.637 1.00 0.82 C ATOM 84 C TRP A 8 12.008 -4.248 -2.515 1.00 0.73 C ATOM 85 O TRP A 8 11.914 -5.254 -3.215 1.00 0.87 O ATOM 86 CB TRP A 8 14.416 -3.971 -1.998 1.00 1.03 C ATOM 87 CG TRP A 8 15.419 -2.988 -1.486 1.00 1.12 C ATOM 88 CD1 TRP A 8 15.448 -2.432 -0.239 1.00 1.06 C ATOM 89 CD2 TRP A 8 16.527 -2.438 -2.203 1.00 1.57 C ATOM 90 NE1 TRP A 8 16.510 -1.566 -0.137 1.00 1.38 N ATOM 91 CE2 TRP A 8 17.188 -1.555 -1.330 1.00 1.71 C ATOM 92 CE3 TRP A 8 17.026 -2.608 -3.498 1.00 1.99 C ATOM 93 CZ2 TRP A 8 18.321 -0.844 -1.712 1.00 2.22 C ATOM 94 CZ3 TRP A 8 18.151 -1.900 -3.874 1.00 2.50 C ATOM 95 CH2 TRP A 8 18.789 -1.028 -2.984 1.00 2.60 C ATOM 0 H TRP A 8 13.407 -1.925 -1.079 1.00 0.64 H new ATOM 0 HA TRP A 8 13.384 -3.111 -3.693 1.00 0.82 H new ATOM 0 HB2 TRP A 8 14.086 -4.606 -1.176 1.00 1.03 H new ATOM 0 HB3 TRP A 8 14.895 -4.621 -2.730 1.00 1.03 H new ATOM 0 HD1 TRP A 8 14.741 -2.642 0.550 1.00 1.06 H new ATOM 0 HE1 TRP A 8 16.754 -1.021 0.690 1.00 1.38 H new ATOM 0 HE3 TRP A 8 16.541 -3.280 -4.191 1.00 1.99 H new ATOM 0 HZ2 TRP A 8 18.814 -0.170 -1.028 1.00 2.22 H new ATOM 0 HZ3 TRP A 8 18.545 -2.021 -4.872 1.00 2.50 H new ATOM 0 HH2 TRP A 8 19.668 -0.490 -3.308 1.00 2.60 H new ATOM 106 N GLN A 9 11.107 -3.903 -1.618 1.00 0.64 N ATOM 107 CA GLN A 9 9.979 -4.752 -1.281 1.00 0.79 C ATOM 108 C GLN A 9 8.695 -4.145 -1.821 1.00 0.82 C ATOM 109 O GLN A 9 7.614 -4.712 -1.677 1.00 1.45 O ATOM 110 CB GLN A 9 9.894 -4.863 0.232 1.00 1.02 C ATOM 111 CG GLN A 9 11.203 -5.281 0.883 1.00 0.92 C ATOM 112 CD GLN A 9 11.398 -6.784 0.906 1.00 1.36 C ATOM 113 OE1 GLN A 9 10.906 -7.505 0.037 1.00 1.86 O ATOM 114 NE2 GLN A 9 12.111 -7.268 1.910 1.00 2.02 N ATOM 0 H GLN A 9 11.135 -3.025 -1.100 1.00 0.64 H new ATOM 0 HA GLN A 9 10.113 -5.739 -1.723 1.00 0.79 H new ATOM 0 HB2 GLN A 9 9.584 -3.902 0.642 1.00 1.02 H new ATOM 0 HB3 GLN A 9 9.121 -5.585 0.493 1.00 1.02 H new ATOM 0 HG2 GLN A 9 12.033 -4.820 0.347 1.00 0.92 H new ATOM 0 HG3 GLN A 9 11.233 -4.900 1.904 1.00 0.92 H new ATOM 0 HE21 GLN A 9 12.501 -6.636 2.609 1.00 2.02 H new ATOM 0 HE22 GLN A 9 12.270 -8.273 1.985 1.00 2.02 H new ATOM 123 N GLU A 10 8.845 -2.967 -2.411 1.00 0.51 N ATOM 124 CA GLU A 10 7.744 -2.191 -2.953 1.00 0.50 C ATOM 125 C GLU A 10 6.826 -3.038 -3.836 1.00 0.52 C ATOM 126 O GLU A 10 7.232 -3.537 -4.889 1.00 0.85 O ATOM 127 CB GLU A 10 8.322 -1.010 -3.733 1.00 0.56 C ATOM 128 CG GLU A 10 7.356 0.139 -3.931 1.00 0.65 C ATOM 129 CD GLU A 10 6.478 -0.026 -5.155 1.00 1.27 C ATOM 130 OE1 GLU A 10 7.025 -0.101 -6.275 1.00 1.65 O ATOM 131 OE2 GLU A 10 5.241 -0.044 -5.008 1.00 1.86 O ATOM 0 H GLU A 10 9.753 -2.518 -2.527 1.00 0.51 H new ATOM 0 HA GLU A 10 7.127 -1.828 -2.131 1.00 0.50 H new ATOM 0 HB2 GLU A 10 9.204 -0.641 -3.210 1.00 0.56 H new ATOM 0 HB3 GLU A 10 8.654 -1.362 -4.710 1.00 0.56 H new ATOM 0 HG2 GLU A 10 6.724 0.231 -3.048 1.00 0.65 H new ATOM 0 HG3 GLU A 10 7.919 1.068 -4.018 1.00 0.65 H new ATOM 138 N ASP A 11 5.592 -3.202 -3.382 1.00 0.55 N ATOM 139 CA ASP A 11 4.591 -3.969 -4.102 1.00 0.65 C ATOM 140 C ASP A 11 3.242 -3.286 -3.974 1.00 0.81 C ATOM 141 O ASP A 11 2.679 -3.189 -2.880 1.00 1.37 O ATOM 142 CB ASP A 11 4.503 -5.392 -3.554 1.00 0.69 C ATOM 143 CG ASP A 11 3.618 -6.283 -4.402 1.00 1.39 C ATOM 144 OD1 ASP A 11 2.377 -6.211 -4.245 1.00 2.14 O ATOM 145 OD2 ASP A 11 4.145 -7.048 -5.235 1.00 1.72 O ATOM 0 H ASP A 11 5.258 -2.806 -2.503 1.00 0.55 H new ATOM 0 HA ASP A 11 4.879 -4.021 -5.152 1.00 0.65 H new ATOM 0 HB2 ASP A 11 5.504 -5.821 -3.503 1.00 0.69 H new ATOM 0 HB3 ASP A 11 4.116 -5.363 -2.536 1.00 0.69 H new ATOM 150 N ASP A 12 2.739 -2.809 -5.100 1.00 0.69 N ATOM 151 CA ASP A 12 1.498 -2.054 -5.138 1.00 0.85 C ATOM 152 C ASP A 12 0.314 -2.910 -4.736 1.00 0.65 C ATOM 153 O ASP A 12 -0.547 -2.478 -3.972 1.00 0.75 O ATOM 154 CB ASP A 12 1.259 -1.515 -6.546 1.00 1.17 C ATOM 155 CG ASP A 12 0.038 -0.622 -6.633 1.00 1.59 C ATOM 156 OD1 ASP A 12 0.177 0.598 -6.406 1.00 2.02 O ATOM 157 OD2 ASP A 12 -1.060 -1.129 -6.953 1.00 2.01 O ATOM 0 H ASP A 12 3.178 -2.934 -6.012 1.00 0.69 H new ATOM 0 HA ASP A 12 1.592 -1.232 -4.429 1.00 0.85 H new ATOM 0 HB2 ASP A 12 2.137 -0.955 -6.870 1.00 1.17 H new ATOM 0 HB3 ASP A 12 1.142 -2.351 -7.235 1.00 1.17 H new ATOM 162 N LEU A 13 0.286 -4.131 -5.241 1.00 0.47 N ATOM 163 CA LEU A 13 -0.887 -4.972 -5.109 1.00 0.35 C ATOM 164 C LEU A 13 -1.090 -5.446 -3.679 1.00 0.27 C ATOM 165 O LEU A 13 -2.221 -5.558 -3.229 1.00 0.28 O ATOM 166 CB LEU A 13 -0.814 -6.169 -6.047 1.00 0.41 C ATOM 167 CG LEU A 13 -2.143 -6.907 -6.222 1.00 0.44 C ATOM 168 CD1 LEU A 13 -3.189 -5.986 -6.831 1.00 0.47 C ATOM 169 CD2 LEU A 13 -1.955 -8.147 -7.077 1.00 0.54 C ATOM 0 H LEU A 13 1.062 -4.560 -5.745 1.00 0.47 H new ATOM 0 HA LEU A 13 -1.744 -4.359 -5.386 1.00 0.35 H new ATOM 0 HB2 LEU A 13 -0.467 -5.831 -7.023 1.00 0.41 H new ATOM 0 HB3 LEU A 13 -0.069 -6.869 -5.668 1.00 0.41 H new ATOM 0 HG LEU A 13 -2.495 -7.220 -5.239 1.00 0.44 H new ATOM 0 HD11 LEU A 13 -4.127 -6.528 -6.948 1.00 0.47 H new ATOM 0 HD12 LEU A 13 -3.344 -5.129 -6.176 1.00 0.47 H new ATOM 0 HD13 LEU A 13 -2.846 -5.640 -7.806 1.00 0.47 H new ATOM 0 HD21 LEU A 13 -2.911 -8.659 -7.191 1.00 0.54 H new ATOM 0 HD22 LEU A 13 -1.579 -7.859 -8.059 1.00 0.54 H new ATOM 0 HD23 LEU A 13 -1.240 -8.815 -6.597 1.00 0.54 H new ATOM 181 N LYS A 14 -0.010 -5.727 -2.967 1.00 0.27 N ATOM 182 CA LYS A 14 -0.118 -6.138 -1.571 1.00 0.29 C ATOM 183 C LYS A 14 -0.744 -5.035 -0.723 1.00 0.29 C ATOM 184 O LYS A 14 -1.660 -5.294 0.058 1.00 0.31 O ATOM 185 CB LYS A 14 1.252 -6.521 -1.010 1.00 0.36 C ATOM 186 CG LYS A 14 1.628 -7.974 -1.251 1.00 0.98 C ATOM 187 CD LYS A 14 0.802 -8.918 -0.385 1.00 0.82 C ATOM 188 CE LYS A 14 1.158 -8.790 1.093 1.00 1.05 C ATOM 189 NZ LYS A 14 2.534 -9.278 1.378 1.00 1.82 N ATOM 0 H LYS A 14 0.944 -5.680 -3.326 1.00 0.27 H new ATOM 0 HA LYS A 14 -0.767 -7.013 -1.532 1.00 0.29 H new ATOM 0 HB2 LYS A 14 2.010 -5.880 -1.459 1.00 0.36 H new ATOM 0 HB3 LYS A 14 1.263 -6.325 0.062 1.00 0.36 H new ATOM 0 HG2 LYS A 14 1.479 -8.220 -2.302 1.00 0.98 H new ATOM 0 HG3 LYS A 14 2.687 -8.117 -1.038 1.00 0.98 H new ATOM 0 HD2 LYS A 14 -0.258 -8.704 -0.523 1.00 0.82 H new ATOM 0 HD3 LYS A 14 0.965 -9.946 -0.710 1.00 0.82 H new ATOM 0 HE2 LYS A 14 1.073 -7.747 1.398 1.00 1.05 H new ATOM 0 HE3 LYS A 14 0.442 -9.356 1.689 1.00 1.05 H new ATOM 0 HZ1 LYS A 14 2.694 -9.285 2.406 1.00 1.82 H new ATOM 0 HZ2 LYS A 14 2.645 -10.242 1.004 1.00 1.82 H new ATOM 0 HZ3 LYS A 14 3.226 -8.649 0.924 1.00 1.82 H new ATOM 203 N CYS A 15 -0.272 -3.806 -0.894 1.00 0.32 N ATOM 204 CA CYS A 15 -0.846 -2.681 -0.182 1.00 0.35 C ATOM 205 C CYS A 15 -2.268 -2.431 -0.672 1.00 0.27 C ATOM 206 O CYS A 15 -3.161 -2.098 0.108 1.00 0.28 O ATOM 207 CB CYS A 15 0.017 -1.435 -0.369 1.00 0.46 C ATOM 208 SG CYS A 15 1.583 -1.452 0.573 1.00 1.33 S ATOM 0 H CYS A 15 0.501 -3.568 -1.516 1.00 0.32 H new ATOM 0 HA CYS A 15 -0.878 -2.913 0.882 1.00 0.35 H new ATOM 0 HB2 CYS A 15 0.246 -1.322 -1.429 1.00 0.46 H new ATOM 0 HB3 CYS A 15 -0.561 -0.560 -0.073 1.00 0.46 H new ATOM 213 N HIS A 16 -2.469 -2.621 -1.971 1.00 0.23 N ATOM 214 CA HIS A 16 -3.786 -2.523 -2.580 1.00 0.20 C ATOM 215 C HIS A 16 -4.739 -3.529 -1.939 1.00 0.20 C ATOM 216 O HIS A 16 -5.816 -3.170 -1.469 1.00 0.22 O ATOM 217 CB HIS A 16 -3.653 -2.776 -4.089 1.00 0.25 C ATOM 218 CG HIS A 16 -4.938 -2.733 -4.849 1.00 0.28 C ATOM 219 ND1 HIS A 16 -5.450 -1.583 -5.403 1.00 0.31 N ATOM 220 CD2 HIS A 16 -5.813 -3.716 -5.148 1.00 0.33 C ATOM 221 CE1 HIS A 16 -6.591 -1.861 -6.000 1.00 0.35 C ATOM 222 NE2 HIS A 16 -6.835 -3.152 -5.865 1.00 0.37 N ATOM 0 H HIS A 16 -1.723 -2.847 -2.629 1.00 0.23 H new ATOM 0 HA HIS A 16 -4.198 -1.527 -2.419 1.00 0.20 H new ATOM 0 HB2 HIS A 16 -2.974 -2.033 -4.509 1.00 0.25 H new ATOM 0 HB3 HIS A 16 -3.191 -3.752 -4.240 1.00 0.25 H new ATOM 0 HD2 HIS A 16 -5.724 -4.756 -4.873 1.00 0.33 H new ATOM 0 HE1 HIS A 16 -7.222 -1.151 -6.514 1.00 0.35 H new ATOM 0 HE2 HIS A 16 -7.648 -3.646 -6.233 1.00 0.37 H new ATOM 231 N ASN A 17 -4.311 -4.782 -1.928 1.00 0.21 N ATOM 232 CA ASN A 17 -5.060 -5.888 -1.337 1.00 0.25 C ATOM 233 C ASN A 17 -5.361 -5.645 0.135 1.00 0.25 C ATOM 234 O ASN A 17 -6.438 -5.998 0.618 1.00 0.31 O ATOM 235 CB ASN A 17 -4.278 -7.193 -1.504 1.00 0.30 C ATOM 236 CG ASN A 17 -4.470 -7.812 -2.870 1.00 0.37 C ATOM 237 OD1 ASN A 17 -5.521 -7.655 -3.496 1.00 0.54 O ATOM 238 ND2 ASN A 17 -3.455 -8.510 -3.348 1.00 0.42 N ATOM 0 H ASN A 17 -3.420 -5.067 -2.335 1.00 0.21 H new ATOM 0 HA ASN A 17 -6.013 -5.962 -1.860 1.00 0.25 H new ATOM 0 HB2 ASN A 17 -3.217 -7.001 -1.342 1.00 0.30 H new ATOM 0 HB3 ASN A 17 -4.594 -7.903 -0.739 1.00 0.30 H new ATOM 0 HD21 ASN A 17 -3.523 -8.944 -4.269 1.00 0.42 H new ATOM 0 HD22 ASN A 17 -2.603 -8.615 -2.796 1.00 0.42 H new ATOM 245 N HIS A 18 -4.415 -5.047 0.844 1.00 0.24 N ATOM 246 CA HIS A 18 -4.620 -4.691 2.239 1.00 0.27 C ATOM 247 C HIS A 18 -5.832 -3.773 2.383 1.00 0.24 C ATOM 248 O HIS A 18 -6.693 -3.990 3.234 1.00 0.32 O ATOM 249 CB HIS A 18 -3.355 -4.020 2.801 1.00 0.31 C ATOM 250 CG HIS A 18 -3.606 -3.108 3.966 1.00 0.35 C ATOM 251 ND1 HIS A 18 -4.027 -3.546 5.202 1.00 0.42 N ATOM 252 CD2 HIS A 18 -3.526 -1.762 4.053 1.00 0.36 C ATOM 253 CE1 HIS A 18 -4.202 -2.508 5.997 1.00 0.46 C ATOM 254 NE2 HIS A 18 -3.902 -1.414 5.324 1.00 0.43 N ATOM 0 H HIS A 18 -3.497 -4.798 0.475 1.00 0.24 H new ATOM 0 HA HIS A 18 -4.814 -5.598 2.811 1.00 0.27 H new ATOM 0 HB2 HIS A 18 -2.652 -4.795 3.106 1.00 0.31 H new ATOM 0 HB3 HIS A 18 -2.876 -3.450 2.005 1.00 0.31 H new ATOM 0 HD2 HIS A 18 -3.222 -1.086 3.267 1.00 0.36 H new ATOM 0 HE1 HIS A 18 -4.534 -2.547 7.024 1.00 0.46 H new ATOM 0 HE2 HIS A 18 -3.943 -0.463 5.690 1.00 0.43 H new ATOM 263 N CYS A 19 -5.899 -2.763 1.535 1.00 0.17 N ATOM 264 CA CYS A 19 -6.969 -1.783 1.604 1.00 0.18 C ATOM 265 C CYS A 19 -8.287 -2.369 1.101 1.00 0.17 C ATOM 266 O CYS A 19 -9.360 -1.875 1.438 1.00 0.23 O ATOM 267 CB CYS A 19 -6.586 -0.545 0.801 1.00 0.21 C ATOM 268 SG CYS A 19 -4.954 0.133 1.248 1.00 0.43 S ATOM 0 H CYS A 19 -5.224 -2.599 0.788 1.00 0.17 H new ATOM 0 HA CYS A 19 -7.113 -1.499 2.646 1.00 0.18 H new ATOM 0 HB2 CYS A 19 -6.589 -0.794 -0.260 1.00 0.21 H new ATOM 0 HB3 CYS A 19 -7.344 0.224 0.950 1.00 0.21 H new ATOM 273 N LYS A 20 -8.200 -3.443 0.315 1.00 0.22 N ATOM 274 CA LYS A 20 -9.392 -4.133 -0.172 1.00 0.30 C ATOM 275 C LYS A 20 -10.159 -4.742 0.998 1.00 0.32 C ATOM 276 O LYS A 20 -11.373 -4.939 0.935 1.00 0.42 O ATOM 277 CB LYS A 20 -9.019 -5.242 -1.160 1.00 0.43 C ATOM 278 CG LYS A 20 -8.193 -4.763 -2.341 1.00 0.58 C ATOM 279 CD LYS A 20 -8.989 -3.913 -3.320 1.00 0.37 C ATOM 280 CE LYS A 20 -9.753 -4.756 -4.338 1.00 0.41 C ATOM 281 NZ LYS A 20 -10.785 -5.634 -3.722 1.00 0.98 N ATOM 0 H LYS A 20 -7.319 -3.852 0.004 1.00 0.22 H new ATOM 0 HA LYS A 20 -10.018 -3.401 -0.683 1.00 0.30 H new ATOM 0 HB2 LYS A 20 -8.463 -6.015 -0.630 1.00 0.43 H new ATOM 0 HB3 LYS A 20 -9.933 -5.705 -1.532 1.00 0.43 H new ATOM 0 HG2 LYS A 20 -7.345 -4.185 -1.973 1.00 0.58 H new ATOM 0 HG3 LYS A 20 -7.786 -5.627 -2.866 1.00 0.58 H new ATOM 0 HD2 LYS A 20 -9.693 -3.290 -2.767 1.00 0.37 H new ATOM 0 HD3 LYS A 20 -8.312 -3.239 -3.846 1.00 0.37 H new ATOM 0 HE2 LYS A 20 -10.233 -4.095 -5.060 1.00 0.41 H new ATOM 0 HE3 LYS A 20 -9.046 -5.373 -4.892 1.00 0.41 H new ATOM 0 HZ1 LYS A 20 -11.507 -5.872 -4.432 1.00 0.98 H new ATOM 0 HZ2 LYS A 20 -10.337 -6.507 -3.377 1.00 0.98 H new ATOM 0 HZ3 LYS A 20 -11.233 -5.137 -2.926 1.00 0.98 H new ATOM 295 N SER A 21 -9.431 -5.033 2.067 1.00 0.33 N ATOM 296 CA SER A 21 -10.006 -5.654 3.246 1.00 0.44 C ATOM 297 C SER A 21 -10.551 -4.602 4.209 1.00 0.40 C ATOM 298 O SER A 21 -11.195 -4.937 5.204 1.00 0.50 O ATOM 299 CB SER A 21 -8.947 -6.516 3.944 1.00 0.57 C ATOM 300 OG SER A 21 -9.472 -7.154 5.099 1.00 1.35 O ATOM 0 H SER A 21 -8.431 -4.846 2.139 1.00 0.33 H new ATOM 0 HA SER A 21 -10.837 -6.286 2.934 1.00 0.44 H new ATOM 0 HB2 SER A 21 -8.574 -7.269 3.249 1.00 0.57 H new ATOM 0 HB3 SER A 21 -8.098 -5.893 4.226 1.00 0.57 H new ATOM 0 HG SER A 21 -10.292 -6.697 5.381 1.00 1.35 H new ATOM 306 N ILE A 22 -10.300 -3.333 3.915 1.00 0.31 N ATOM 307 CA ILE A 22 -10.749 -2.264 4.789 1.00 0.32 C ATOM 308 C ILE A 22 -11.989 -1.582 4.216 1.00 0.32 C ATOM 309 O ILE A 22 -12.073 -1.347 3.010 1.00 0.36 O ATOM 310 CB ILE A 22 -9.653 -1.207 5.026 1.00 0.32 C ATOM 311 CG1 ILE A 22 -8.325 -1.862 5.403 1.00 0.36 C ATOM 312 CG2 ILE A 22 -10.081 -0.245 6.123 1.00 0.38 C ATOM 313 CD1 ILE A 22 -7.214 -0.863 5.619 1.00 0.41 C ATOM 0 H ILE A 22 -9.793 -3.023 3.086 1.00 0.31 H new ATOM 0 HA ILE A 22 -10.991 -2.725 5.747 1.00 0.32 H new ATOM 0 HB ILE A 22 -9.512 -0.657 4.096 1.00 0.32 H new ATOM 0 HG12 ILE A 22 -8.461 -2.448 6.312 1.00 0.36 H new ATOM 0 HG13 ILE A 22 -8.033 -2.557 4.616 1.00 0.36 H new ATOM 0 HG21 ILE A 22 -9.299 0.497 6.282 1.00 0.38 H new ATOM 0 HG22 ILE A 22 -11.003 0.257 5.828 1.00 0.38 H new ATOM 0 HG23 ILE A 22 -10.249 -0.798 7.047 1.00 0.38 H new ATOM 0 HD11 ILE A 22 -6.297 -1.390 5.884 1.00 0.41 H new ATOM 0 HD12 ILE A 22 -7.054 -0.294 4.703 1.00 0.41 H new ATOM 0 HD13 ILE A 22 -7.488 -0.183 6.426 1.00 0.41 H new ATOM 325 N LYS A 23 -12.910 -1.257 5.125 1.00 0.36 N ATOM 326 CA LYS A 23 -14.241 -0.676 4.840 1.00 0.40 C ATOM 327 C LYS A 23 -14.545 -0.417 3.357 1.00 0.40 C ATOM 328 O LYS A 23 -14.866 -1.346 2.613 1.00 0.46 O ATOM 329 CB LYS A 23 -14.446 0.604 5.662 1.00 0.44 C ATOM 330 CG LYS A 23 -13.154 1.341 5.998 1.00 0.47 C ATOM 331 CD LYS A 23 -13.385 2.521 6.928 1.00 0.64 C ATOM 332 CE LYS A 23 -13.884 2.081 8.297 1.00 1.04 C ATOM 333 NZ LYS A 23 -12.883 1.253 9.033 1.00 1.92 N ATOM 0 H LYS A 23 -12.751 -1.394 6.123 1.00 0.36 H new ATOM 0 HA LYS A 23 -14.955 -1.443 5.139 1.00 0.40 H new ATOM 0 HB2 LYS A 23 -15.102 1.277 5.110 1.00 0.44 H new ATOM 0 HB3 LYS A 23 -14.958 0.349 6.590 1.00 0.44 H new ATOM 0 HG2 LYS A 23 -12.454 0.647 6.463 1.00 0.47 H new ATOM 0 HG3 LYS A 23 -12.690 1.693 5.077 1.00 0.47 H new ATOM 0 HD2 LYS A 23 -12.456 3.079 7.043 1.00 0.64 H new ATOM 0 HD3 LYS A 23 -14.110 3.200 6.479 1.00 0.64 H new ATOM 0 HE2 LYS A 23 -14.129 2.962 8.891 1.00 1.04 H new ATOM 0 HE3 LYS A 23 -14.805 1.511 8.178 1.00 1.04 H new ATOM 0 HZ1 LYS A 23 -13.196 1.122 10.016 1.00 1.92 H new ATOM 0 HZ2 LYS A 23 -12.793 0.325 8.571 1.00 1.92 H new ATOM 0 HZ3 LYS A 23 -11.961 1.734 9.025 1.00 1.92 H new ATOM 347 N GLY A 24 -14.448 0.837 2.933 1.00 0.41 N ATOM 348 CA GLY A 24 -14.794 1.180 1.568 1.00 0.50 C ATOM 349 C GLY A 24 -13.603 1.664 0.775 1.00 0.39 C ATOM 350 O GLY A 24 -13.746 2.444 -0.169 1.00 0.43 O ATOM 0 H GLY A 24 -14.137 1.620 3.508 1.00 0.41 H new ATOM 0 HA2 GLY A 24 -15.225 0.308 1.075 1.00 0.50 H new ATOM 0 HA3 GLY A 24 -15.561 1.954 1.574 1.00 0.50 H new ATOM 354 N TYR A 25 -12.424 1.210 1.159 1.00 0.31 N ATOM 355 CA TYR A 25 -11.203 1.588 0.458 1.00 0.28 C ATOM 356 C TYR A 25 -11.117 0.856 -0.875 1.00 0.30 C ATOM 357 O TYR A 25 -11.315 -0.357 -0.944 1.00 0.43 O ATOM 358 CB TYR A 25 -9.971 1.276 1.307 1.00 0.30 C ATOM 359 CG TYR A 25 -9.907 2.026 2.621 1.00 0.33 C ATOM 360 CD1 TYR A 25 -10.836 3.007 2.949 1.00 0.68 C ATOM 361 CD2 TYR A 25 -8.905 1.748 3.535 1.00 0.49 C ATOM 362 CE1 TYR A 25 -10.764 3.685 4.149 1.00 0.72 C ATOM 363 CE2 TYR A 25 -8.824 2.419 4.735 1.00 0.53 C ATOM 364 CZ TYR A 25 -9.756 3.385 5.039 1.00 0.46 C ATOM 365 OH TYR A 25 -9.678 4.057 6.235 1.00 0.54 O ATOM 0 H TYR A 25 -12.282 0.581 1.949 1.00 0.31 H new ATOM 0 HA TYR A 25 -11.231 2.662 0.275 1.00 0.28 H new ATOM 0 HB2 TYR A 25 -9.949 0.206 1.513 1.00 0.30 H new ATOM 0 HB3 TYR A 25 -9.078 1.508 0.727 1.00 0.30 H new ATOM 0 HD1 TYR A 25 -11.627 3.243 2.253 1.00 0.68 H new ATOM 0 HD2 TYR A 25 -8.172 0.990 3.302 1.00 0.49 H new ATOM 0 HE1 TYR A 25 -11.493 4.445 4.389 1.00 0.72 H new ATOM 0 HE2 TYR A 25 -8.033 2.188 5.434 1.00 0.53 H new ATOM 0 HH TYR A 25 -8.911 3.725 6.747 1.00 0.54 H new ATOM 375 N LYS A 26 -10.829 1.606 -1.929 1.00 0.24 N ATOM 376 CA LYS A 26 -10.798 1.063 -3.277 1.00 0.28 C ATOM 377 C LYS A 26 -9.487 0.341 -3.545 1.00 0.25 C ATOM 378 O LYS A 26 -9.459 -0.718 -4.176 1.00 0.29 O ATOM 379 CB LYS A 26 -10.981 2.188 -4.295 1.00 0.34 C ATOM 380 CG LYS A 26 -10.780 1.736 -5.735 1.00 0.45 C ATOM 381 CD LYS A 26 -11.346 2.732 -6.734 1.00 0.69 C ATOM 382 CE LYS A 26 -10.558 4.027 -6.753 1.00 1.03 C ATOM 383 NZ LYS A 26 -11.187 5.042 -7.636 1.00 1.74 N ATOM 0 H LYS A 26 -10.612 2.601 -1.874 1.00 0.24 H new ATOM 0 HA LYS A 26 -11.613 0.346 -3.373 1.00 0.28 H new ATOM 0 HB2 LYS A 26 -11.982 2.605 -4.189 1.00 0.34 H new ATOM 0 HB3 LYS A 26 -10.277 2.989 -4.071 1.00 0.34 H new ATOM 0 HG2 LYS A 26 -9.716 1.598 -5.925 1.00 0.45 H new ATOM 0 HG3 LYS A 26 -11.258 0.767 -5.880 1.00 0.45 H new ATOM 0 HD2 LYS A 26 -11.340 2.289 -7.730 1.00 0.69 H new ATOM 0 HD3 LYS A 26 -12.386 2.944 -6.485 1.00 0.69 H new ATOM 0 HE2 LYS A 26 -10.484 4.422 -5.740 1.00 1.03 H new ATOM 0 HE3 LYS A 26 -9.542 3.829 -7.093 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 -10.619 5.913 -7.623 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 -11.235 4.675 -8.608 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 -12.148 5.250 -7.297 1.00 1.74 H new ATOM 397 N GLY A 27 -8.405 0.926 -3.077 1.00 0.23 N ATOM 398 CA GLY A 27 -7.106 0.349 -3.299 1.00 0.25 C ATOM 399 C GLY A 27 -6.076 0.911 -2.357 1.00 0.22 C ATOM 400 O GLY A 27 -6.408 1.704 -1.474 1.00 0.23 O ATOM 0 H GLY A 27 -8.403 1.796 -2.544 1.00 0.23 H new ATOM 0 HA2 GLY A 27 -7.162 -0.732 -3.173 1.00 0.25 H new ATOM 0 HA3 GLY A 27 -6.797 0.534 -4.328 1.00 0.25 H new ATOM 404 N GLY A 28 -4.831 0.519 -2.555 1.00 0.22 N ATOM 405 CA GLY A 28 -3.766 0.979 -1.696 1.00 0.23 C ATOM 406 C GLY A 28 -2.455 1.090 -2.433 1.00 0.26 C ATOM 407 O GLY A 28 -2.187 0.311 -3.343 1.00 0.35 O ATOM 0 H GLY A 28 -4.538 -0.113 -3.300 1.00 0.22 H new ATOM 0 HA2 GLY A 28 -4.031 1.950 -1.278 1.00 0.23 H new ATOM 0 HA3 GLY A 28 -3.654 0.292 -0.858 1.00 0.23 H new ATOM 411 N TYR A 29 -1.647 2.059 -2.047 1.00 0.30 N ATOM 412 CA TYR A 29 -0.358 2.279 -2.679 1.00 0.34 C ATOM 413 C TYR A 29 0.654 2.745 -1.644 1.00 0.31 C ATOM 414 O TYR A 29 0.305 3.424 -0.676 1.00 0.33 O ATOM 415 CB TYR A 29 -0.473 3.310 -3.810 1.00 0.39 C ATOM 416 CG TYR A 29 -0.848 4.706 -3.353 1.00 0.44 C ATOM 417 CD1 TYR A 29 0.063 5.753 -3.438 1.00 0.75 C ATOM 418 CD2 TYR A 29 -2.109 4.978 -2.839 1.00 0.42 C ATOM 419 CE1 TYR A 29 -0.273 7.026 -3.024 1.00 0.89 C ATOM 420 CE2 TYR A 29 -2.452 6.247 -2.422 1.00 0.47 C ATOM 421 CZ TYR A 29 -1.531 7.269 -2.517 1.00 0.69 C ATOM 422 OH TYR A 29 -1.871 8.537 -2.101 1.00 0.83 O ATOM 0 H TYR A 29 -1.862 2.711 -1.293 1.00 0.30 H new ATOM 0 HA TYR A 29 -0.020 1.337 -3.111 1.00 0.34 H new ATOM 0 HB2 TYR A 29 0.479 3.358 -4.339 1.00 0.39 H new ATOM 0 HB3 TYR A 29 -1.218 2.963 -4.526 1.00 0.39 H new ATOM 0 HD1 TYR A 29 1.050 5.567 -3.835 1.00 0.75 H new ATOM 0 HD2 TYR A 29 -2.834 4.181 -2.764 1.00 0.42 H new ATOM 0 HE1 TYR A 29 0.447 7.828 -3.097 1.00 0.89 H new ATOM 0 HE2 TYR A 29 -3.437 6.439 -2.023 1.00 0.47 H new ATOM 0 HH TYR A 29 -2.844 8.598 -1.998 1.00 0.83 H new ATOM 432 N CYS A 30 1.899 2.374 -1.847 1.00 0.32 N ATOM 433 CA CYS A 30 2.960 2.737 -0.929 1.00 0.31 C ATOM 434 C CYS A 30 3.367 4.181 -1.170 1.00 0.28 C ATOM 435 O CYS A 30 4.037 4.496 -2.151 1.00 0.37 O ATOM 436 CB CYS A 30 4.147 1.797 -1.116 1.00 0.40 C ATOM 437 SG CYS A 30 3.636 0.080 -1.465 1.00 0.58 S ATOM 0 H CYS A 30 2.204 1.817 -2.645 1.00 0.32 H new ATOM 0 HA CYS A 30 2.608 2.643 0.098 1.00 0.31 H new ATOM 0 HB2 CYS A 30 4.768 2.161 -1.935 1.00 0.40 H new ATOM 0 HB3 CYS A 30 4.763 1.813 -0.217 1.00 0.40 H new ATOM 442 N ALA A 31 2.953 5.057 -0.267 1.00 0.28 N ATOM 443 CA ALA A 31 3.118 6.487 -0.469 1.00 0.31 C ATOM 444 C ALA A 31 4.568 6.915 -0.302 1.00 0.33 C ATOM 445 O ALA A 31 5.170 7.475 -1.214 1.00 0.42 O ATOM 446 CB ALA A 31 2.222 7.261 0.485 1.00 0.34 C ATOM 0 H ALA A 31 2.501 4.803 0.611 1.00 0.28 H new ATOM 0 HA ALA A 31 2.825 6.713 -1.494 1.00 0.31 H new ATOM 0 HB1 ALA A 31 2.356 8.331 0.323 1.00 0.34 H new ATOM 0 HB2 ALA A 31 1.181 6.994 0.304 1.00 0.34 H new ATOM 0 HB3 ALA A 31 2.486 7.014 1.513 1.00 0.34 H new ATOM 452 N LYS A 32 5.137 6.632 0.856 1.00 0.34 N ATOM 453 CA LYS A 32 6.473 7.114 1.173 1.00 0.41 C ATOM 454 C LYS A 32 7.545 6.058 0.914 1.00 0.48 C ATOM 455 O LYS A 32 8.193 5.586 1.846 1.00 0.64 O ATOM 456 CB LYS A 32 6.536 7.577 2.630 1.00 0.59 C ATOM 457 CG LYS A 32 5.557 8.693 2.968 1.00 0.92 C ATOM 458 CD LYS A 32 5.820 9.947 2.147 1.00 1.32 C ATOM 459 CE LYS A 32 4.915 11.094 2.573 1.00 2.16 C ATOM 460 NZ LYS A 32 3.473 10.754 2.433 1.00 2.82 N ATOM 0 H LYS A 32 4.700 6.074 1.590 1.00 0.34 H new ATOM 0 HA LYS A 32 6.677 7.957 0.512 1.00 0.41 H new ATOM 0 HB2 LYS A 32 6.338 6.725 3.280 1.00 0.59 H new ATOM 0 HB3 LYS A 32 7.548 7.917 2.849 1.00 0.59 H new ATOM 0 HG2 LYS A 32 4.538 8.349 2.789 1.00 0.92 H new ATOM 0 HG3 LYS A 32 5.631 8.932 4.029 1.00 0.92 H new ATOM 0 HD2 LYS A 32 6.863 10.244 2.259 1.00 1.32 H new ATOM 0 HD3 LYS A 32 5.662 9.731 1.090 1.00 1.32 H new ATOM 0 HE2 LYS A 32 5.126 11.355 3.610 1.00 2.16 H new ATOM 0 HE3 LYS A 32 5.139 11.974 1.971 1.00 2.16 H new ATOM 0 HZ1 LYS A 32 2.898 11.604 2.603 1.00 2.82 H new ATOM 0 HZ2 LYS A 32 3.292 10.400 1.472 1.00 2.82 H new ATOM 0 HZ3 LYS A 32 3.220 10.020 3.126 1.00 2.82 H new ATOM 474 N GLY A 33 7.699 5.657 -0.344 1.00 0.61 N ATOM 475 CA GLY A 33 8.872 4.890 -0.735 1.00 0.86 C ATOM 476 C GLY A 33 8.777 3.425 -0.382 1.00 0.91 C ATOM 477 O GLY A 33 9.728 2.840 0.131 1.00 1.69 O ATOM 0 H GLY A 33 7.038 5.847 -1.097 1.00 0.61 H new ATOM 0 HA2 GLY A 33 9.019 4.988 -1.811 1.00 0.86 H new ATOM 0 HA3 GLY A 33 9.752 5.316 -0.253 1.00 0.86 H new ATOM 481 N GLY A 34 7.633 2.829 -0.671 1.00 0.50 N ATOM 482 CA GLY A 34 7.430 1.430 -0.369 1.00 0.52 C ATOM 483 C GLY A 34 7.421 1.146 1.117 1.00 0.55 C ATOM 484 O GLY A 34 8.035 0.187 1.572 1.00 0.89 O ATOM 0 H GLY A 34 6.838 3.292 -1.111 1.00 0.50 H new ATOM 0 HA2 GLY A 34 6.485 1.103 -0.802 1.00 0.52 H new ATOM 0 HA3 GLY A 34 8.218 0.843 -0.842 1.00 0.52 H new ATOM 488 N PHE A 35 6.711 1.964 1.874 1.00 0.52 N ATOM 489 CA PHE A 35 6.587 1.748 3.307 1.00 0.61 C ATOM 490 C PHE A 35 5.128 1.688 3.731 1.00 0.63 C ATOM 491 O PHE A 35 4.609 0.620 4.047 1.00 1.09 O ATOM 492 CB PHE A 35 7.329 2.841 4.076 1.00 0.65 C ATOM 493 CG PHE A 35 8.812 2.608 4.145 1.00 0.72 C ATOM 494 CD1 PHE A 35 9.660 3.224 3.241 1.00 0.72 C ATOM 495 CD2 PHE A 35 9.358 1.784 5.114 1.00 0.93 C ATOM 496 CE1 PHE A 35 11.024 3.022 3.302 1.00 0.83 C ATOM 497 CE2 PHE A 35 10.723 1.577 5.179 1.00 1.03 C ATOM 498 CZ PHE A 35 11.550 2.157 4.273 1.00 0.93 C ATOM 0 H PHE A 35 6.213 2.782 1.523 1.00 0.52 H new ATOM 0 HA PHE A 35 7.041 0.786 3.544 1.00 0.61 H new ATOM 0 HB2 PHE A 35 7.140 3.804 3.601 1.00 0.65 H new ATOM 0 HB3 PHE A 35 6.929 2.901 5.088 1.00 0.65 H new ATOM 0 HD1 PHE A 35 9.250 3.870 2.479 1.00 0.72 H new ATOM 0 HD2 PHE A 35 8.710 1.297 5.828 1.00 0.93 H new ATOM 0 HE1 PHE A 35 11.681 3.526 2.608 1.00 0.83 H new ATOM 0 HE2 PHE A 35 11.134 0.950 5.956 1.00 1.03 H new ATOM 0 HZ PHE A 35 12.610 1.953 4.299 1.00 0.93 H new ATOM 508 N VAL A 36 4.471 2.834 3.717 1.00 0.40 N ATOM 509 CA VAL A 36 3.083 2.927 4.141 1.00 0.41 C ATOM 510 C VAL A 36 2.130 2.563 3.011 1.00 0.40 C ATOM 511 O VAL A 36 2.247 3.071 1.895 1.00 0.52 O ATOM 512 CB VAL A 36 2.758 4.342 4.659 1.00 0.44 C ATOM 513 CG1 VAL A 36 3.254 5.397 3.683 1.00 0.71 C ATOM 514 CG2 VAL A 36 1.266 4.507 4.921 1.00 0.79 C ATOM 0 H VAL A 36 4.878 3.719 3.415 1.00 0.40 H new ATOM 0 HA VAL A 36 2.946 2.212 4.952 1.00 0.41 H new ATOM 0 HB VAL A 36 3.278 4.478 5.607 1.00 0.44 H new ATOM 0 HG11 VAL A 36 3.015 6.389 4.067 1.00 0.71 H new ATOM 0 HG12 VAL A 36 4.334 5.304 3.565 1.00 0.71 H new ATOM 0 HG13 VAL A 36 2.770 5.255 2.717 1.00 0.71 H new ATOM 0 HG21 VAL A 36 1.070 5.515 5.285 1.00 0.79 H new ATOM 0 HG22 VAL A 36 0.714 4.341 3.996 1.00 0.79 H new ATOM 0 HG23 VAL A 36 0.946 3.782 5.669 1.00 0.79 H new ATOM 524 N CYS A 37 1.199 1.676 3.311 1.00 0.37 N ATOM 525 CA CYS A 37 0.167 1.294 2.362 1.00 0.39 C ATOM 526 C CYS A 37 -1.021 2.249 2.470 1.00 0.36 C ATOM 527 O CYS A 37 -2.010 1.955 3.140 1.00 0.44 O ATOM 528 CB CYS A 37 -0.296 -0.142 2.621 1.00 0.49 C ATOM 529 SG CYS A 37 1.023 -1.403 2.529 1.00 1.27 S ATOM 0 H CYS A 37 1.136 1.203 4.212 1.00 0.37 H new ATOM 0 HA CYS A 37 0.583 1.351 1.356 1.00 0.39 H new ATOM 0 HB2 CYS A 37 -0.754 -0.188 3.609 1.00 0.49 H new ATOM 0 HB3 CYS A 37 -1.071 -0.395 1.898 1.00 0.49 H new ATOM 534 N LYS A 38 -0.903 3.399 1.822 1.00 0.32 N ATOM 535 CA LYS A 38 -1.970 4.391 1.805 1.00 0.34 C ATOM 536 C LYS A 38 -3.156 3.870 1.009 1.00 0.31 C ATOM 537 O LYS A 38 -2.991 3.281 -0.053 1.00 0.40 O ATOM 538 CB LYS A 38 -1.458 5.700 1.198 1.00 0.41 C ATOM 539 CG LYS A 38 -2.544 6.692 0.792 1.00 0.61 C ATOM 540 CD LYS A 38 -3.330 7.235 1.972 1.00 0.83 C ATOM 541 CE LYS A 38 -4.414 8.196 1.500 1.00 0.71 C ATOM 542 NZ LYS A 38 -3.843 9.377 0.800 1.00 1.49 N ATOM 0 H LYS A 38 -0.072 3.670 1.297 1.00 0.32 H new ATOM 0 HA LYS A 38 -2.293 4.581 2.829 1.00 0.34 H new ATOM 0 HB2 LYS A 38 -0.797 6.183 1.918 1.00 0.41 H new ATOM 0 HB3 LYS A 38 -0.856 5.465 0.321 1.00 0.41 H new ATOM 0 HG2 LYS A 38 -2.086 7.523 0.256 1.00 0.61 H new ATOM 0 HG3 LYS A 38 -3.231 6.206 0.099 1.00 0.61 H new ATOM 0 HD2 LYS A 38 -3.782 6.411 2.524 1.00 0.83 H new ATOM 0 HD3 LYS A 38 -2.657 7.747 2.659 1.00 0.83 H new ATOM 0 HE2 LYS A 38 -5.097 7.672 0.831 1.00 0.71 H new ATOM 0 HE3 LYS A 38 -5.001 8.530 2.356 1.00 0.71 H new ATOM 0 HZ1 LYS A 38 -4.569 10.118 0.721 1.00 1.49 H new ATOM 0 HZ2 LYS A 38 -3.033 9.742 1.340 1.00 1.49 H new ATOM 0 HZ3 LYS A 38 -3.528 9.098 -0.151 1.00 1.49 H new ATOM 556 N CYS A 39 -4.339 4.110 1.523 1.00 0.27 N ATOM 557 CA CYS A 39 -5.560 3.605 0.915 1.00 0.23 C ATOM 558 C CYS A 39 -6.431 4.762 0.450 1.00 0.29 C ATOM 559 O CYS A 39 -6.338 5.866 0.984 1.00 0.36 O ATOM 560 CB CYS A 39 -6.333 2.755 1.919 1.00 0.21 C ATOM 561 SG CYS A 39 -5.347 1.456 2.734 1.00 0.32 S ATOM 0 H CYS A 39 -4.489 4.658 2.370 1.00 0.27 H new ATOM 0 HA CYS A 39 -5.292 2.990 0.055 1.00 0.23 H new ATOM 0 HB2 CYS A 39 -6.750 3.410 2.684 1.00 0.21 H new ATOM 0 HB3 CYS A 39 -7.174 2.287 1.407 1.00 0.21 H new ATOM 566 N TYR A 40 -7.282 4.515 -0.533 1.00 0.30 N ATOM 567 CA TYR A 40 -8.130 5.559 -1.070 1.00 0.39 C ATOM 568 C TYR A 40 -9.544 5.044 -1.294 1.00 0.44 C ATOM 569 O TYR A 40 -10.486 5.621 -0.715 1.00 1.15 O ATOM 570 CB TYR A 40 -7.526 6.131 -2.360 1.00 0.46 C ATOM 571 CG TYR A 40 -7.002 5.089 -3.331 1.00 0.44 C ATOM 572 CD1 TYR A 40 -5.675 4.670 -3.297 1.00 0.49 C ATOM 573 CD2 TYR A 40 -7.841 4.518 -4.278 1.00 0.46 C ATOM 574 CE1 TYR A 40 -5.206 3.718 -4.179 1.00 0.52 C ATOM 575 CE2 TYR A 40 -7.376 3.566 -5.162 1.00 0.49 C ATOM 576 CZ TYR A 40 -6.024 3.189 -5.111 1.00 0.51 C ATOM 577 OH TYR A 40 -5.592 2.223 -5.994 1.00 0.58 O ATOM 578 OXT TYR A 40 -9.707 4.045 -2.018 1.00 1.15 O ATOM 0 H TYR A 40 -7.401 3.602 -0.972 1.00 0.30 H new ATOM 0 HA TYR A 40 -8.189 6.369 -0.343 1.00 0.39 H new ATOM 0 HB2 TYR A 40 -8.283 6.730 -2.865 1.00 0.46 H new ATOM 0 HB3 TYR A 40 -6.711 6.804 -2.096 1.00 0.46 H new ATOM 0 HD1 TYR A 40 -5.002 5.097 -2.569 1.00 0.49 H new ATOM 0 HD2 TYR A 40 -8.876 4.824 -4.324 1.00 0.46 H new ATOM 0 HE1 TYR A 40 -4.177 3.395 -4.122 1.00 0.52 H new ATOM 0 HE2 TYR A 40 -8.043 3.117 -5.883 1.00 0.49 H new ATOM 0 HH TYR A 40 -6.330 1.968 -6.587 1.00 0.58 H new