USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 412 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 24 ASN : amide:sc= 1.71 K(o=2.7,f=-8.6!) USER MOD Set 1.2: A 31 GLN : amide:sc= 1.04 K(o=2.7,f=-9.6!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -46:sc= 0.729 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -49:sc= 1.09 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -165:sc= -0.0481 USER MOD Single : A 41 LYS NZ :NH3+ 155:sc= 1.24 (180deg=0.616) USER MOD Single : A 43 ASN : amide:sc= 1.7 K(o=1.7,f=-7.4!) USER MOD Single : A 44 ASN : amide:sc= -0.449 K(o=-0.45,f=-9.4!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -14:sc= 1.21 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 73:sc= 0.062 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.134 5.202 10.477 1.00 1.08 N ATOM 26 CA PRO A 2 -6.956 5.872 9.482 1.00 0.95 C ATOM 27 C PRO A 2 -7.882 4.885 8.762 1.00 0.79 C ATOM 28 O PRO A 2 -7.725 3.668 8.860 1.00 0.76 O ATOM 29 CB PRO A 2 -5.986 6.540 8.503 1.00 0.90 C ATOM 30 CG PRO A 2 -4.613 5.908 8.761 1.00 0.97 C ATOM 31 CD PRO A 2 -4.742 5.120 10.067 1.00 1.10 C ATOM 0 HA PRO A 2 -7.610 6.608 9.949 1.00 0.95 H new ATOM 0 HB2 PRO A 2 -6.301 6.379 7.472 1.00 0.90 H new ATOM 0 HB3 PRO A 2 -5.954 7.618 8.661 1.00 0.90 H new ATOM 0 HG2 PRO A 2 -4.326 5.253 7.938 1.00 0.97 H new ATOM 0 HG3 PRO A 2 -3.842 6.674 8.843 1.00 0.97 H new ATOM 0 HD2 PRO A 2 -4.443 4.082 9.922 1.00 1.10 H new ATOM 0 HD3 PRO A 2 -4.089 5.536 10.834 1.00 1.10 H new ATOM 39 N ASP A 3 -8.829 5.435 8.005 1.00 0.80 N ATOM 40 CA ASP A 3 -9.740 4.769 7.099 1.00 0.71 C ATOM 41 C ASP A 3 -9.011 4.343 5.834 1.00 0.60 C ATOM 42 O ASP A 3 -9.236 3.253 5.315 1.00 0.52 O ATOM 43 CB ASP A 3 -10.860 5.764 6.740 1.00 0.91 C ATOM 44 CG ASP A 3 -10.332 6.994 5.990 1.00 2.85 C ATOM 45 OD1 ASP A 3 -9.206 7.424 6.343 1.00 4.39 O ATOM 46 OD2 ASP A 3 -11.020 7.460 5.059 1.00 3.62 O ATOM 0 H ASP A 3 -8.985 6.443 8.016 1.00 0.80 H new ATOM 0 HA ASP A 3 -10.152 3.878 7.572 1.00 0.71 H new ATOM 0 HB2 ASP A 3 -11.607 5.260 6.126 1.00 0.91 H new ATOM 0 HB3 ASP A 3 -11.362 6.086 7.652 1.00 0.91 H new ATOM 51 N PHE A 4 -8.115 5.190 5.328 1.00 0.62 N ATOM 52 CA PHE A 4 -7.422 4.872 4.095 1.00 0.57 C ATOM 53 C PHE A 4 -6.589 3.599 4.242 1.00 0.52 C ATOM 54 O PHE A 4 -6.291 2.945 3.254 1.00 0.54 O ATOM 55 CB PHE A 4 -6.595 6.049 3.584 1.00 0.64 C ATOM 56 CG PHE A 4 -5.322 6.313 4.355 1.00 0.67 C ATOM 57 CD1 PHE A 4 -4.183 5.511 4.171 1.00 0.72 C ATOM 58 CD2 PHE A 4 -5.269 7.402 5.243 1.00 0.72 C ATOM 59 CE1 PHE A 4 -3.041 5.713 4.960 1.00 0.86 C ATOM 60 CE2 PHE A 4 -4.118 7.621 6.015 1.00 0.83 C ATOM 61 CZ PHE A 4 -3.028 6.741 5.916 1.00 0.91 C ATOM 0 H PHE A 4 -7.860 6.084 5.748 1.00 0.62 H new ATOM 0 HA PHE A 4 -8.178 4.676 3.335 1.00 0.57 H new ATOM 0 HB2 PHE A 4 -6.340 5.869 2.540 1.00 0.64 H new ATOM 0 HB3 PHE A 4 -7.212 6.947 3.611 1.00 0.64 H new ATOM 0 HD1 PHE A 4 -4.187 4.736 3.419 1.00 0.72 H new ATOM 0 HD2 PHE A 4 -6.114 8.069 5.331 1.00 0.72 H new ATOM 0 HE1 PHE A 4 -2.175 5.080 4.833 1.00 0.86 H new ATOM 0 HE2 PHE A 4 -4.070 8.466 6.685 1.00 0.83 H new ATOM 0 HZ PHE A 4 -2.180 6.855 6.575 1.00 0.91 H new ATOM 71 N CYS A 5 -6.227 3.190 5.459 1.00 0.55 N ATOM 72 CA CYS A 5 -5.545 1.911 5.639 1.00 0.63 C ATOM 73 C CYS A 5 -6.369 0.739 5.095 1.00 0.60 C ATOM 74 O CYS A 5 -5.828 -0.342 4.891 1.00 0.87 O ATOM 75 CB CYS A 5 -5.174 1.679 7.103 1.00 0.86 C ATOM 76 SG CYS A 5 -3.566 2.352 7.557 1.00 1.36 S ATOM 0 H CYS A 5 -6.391 3.715 6.318 1.00 0.55 H new ATOM 0 HA CYS A 5 -4.624 1.961 5.059 1.00 0.63 H new ATOM 0 HB2 CYS A 5 -5.938 2.127 7.738 1.00 0.86 H new ATOM 0 HB3 CYS A 5 -5.180 0.608 7.305 1.00 0.86 H new ATOM 81 N LEU A 6 -7.671 0.930 4.867 1.00 0.45 N ATOM 82 CA LEU A 6 -8.540 -0.080 4.295 1.00 0.57 C ATOM 83 C LEU A 6 -8.620 0.023 2.752 1.00 0.61 C ATOM 84 O LEU A 6 -9.319 -0.781 2.139 1.00 0.74 O ATOM 85 CB LEU A 6 -9.906 0.007 5.002 1.00 0.72 C ATOM 86 CG LEU A 6 -9.788 -0.145 6.542 1.00 0.62 C ATOM 87 CD1 LEU A 6 -9.992 1.155 7.325 1.00 0.55 C ATOM 88 CD2 LEU A 6 -10.768 -1.203 7.063 1.00 0.89 C ATOM 0 H LEU A 6 -8.150 1.805 5.080 1.00 0.45 H new ATOM 0 HA LEU A 6 -8.129 -1.074 4.469 1.00 0.57 H new ATOM 0 HB2 LEU A 6 -10.372 0.965 4.769 1.00 0.72 H new ATOM 0 HB3 LEU A 6 -10.563 -0.770 4.613 1.00 0.72 H new ATOM 0 HG LEU A 6 -8.758 -0.457 6.713 1.00 0.62 H new ATOM 0 HD11 LEU A 6 -9.892 0.956 8.392 1.00 0.55 H new ATOM 0 HD12 LEU A 6 -9.242 1.885 7.020 1.00 0.55 H new ATOM 0 HD13 LEU A 6 -10.987 1.550 7.121 1.00 0.55 H new ATOM 0 HD21 LEU A 6 -10.667 -1.292 8.145 1.00 0.89 H new ATOM 0 HD22 LEU A 6 -11.788 -0.907 6.817 1.00 0.89 H new ATOM 0 HD23 LEU A 6 -10.547 -2.164 6.598 1.00 0.89 H new ATOM 100 N GLU A 7 -7.908 0.961 2.098 1.00 0.58 N ATOM 101 CA GLU A 7 -7.861 1.078 0.637 1.00 0.68 C ATOM 102 C GLU A 7 -7.218 -0.188 0.040 1.00 0.51 C ATOM 103 O GLU A 7 -6.228 -0.668 0.598 1.00 0.51 O ATOM 104 CB GLU A 7 -7.002 2.285 0.202 1.00 0.95 C ATOM 105 CG GLU A 7 -7.398 3.678 0.730 1.00 1.32 C ATOM 106 CD GLU A 7 -7.966 4.702 -0.253 1.00 1.94 C ATOM 107 OE1 GLU A 7 -8.314 4.313 -1.386 1.00 2.86 O ATOM 108 OE2 GLU A 7 -7.991 5.891 0.144 1.00 2.91 O ATOM 0 H GLU A 7 -7.346 1.663 2.579 1.00 0.58 H new ATOM 0 HA GLU A 7 -8.883 1.208 0.282 1.00 0.68 H new ATOM 0 HB2 GLU A 7 -5.974 2.091 0.507 1.00 0.95 H new ATOM 0 HB3 GLU A 7 -7.009 2.326 -0.887 1.00 0.95 H new ATOM 0 HG2 GLU A 7 -8.135 3.535 1.520 1.00 1.32 H new ATOM 0 HG3 GLU A 7 -6.515 4.119 1.193 1.00 1.32 H new ATOM 115 N PRO A 8 -7.719 -0.702 -1.096 1.00 0.51 N ATOM 116 CA PRO A 8 -7.163 -1.867 -1.775 1.00 0.44 C ATOM 117 C PRO A 8 -5.865 -1.528 -2.532 1.00 0.45 C ATOM 118 O PRO A 8 -5.608 -0.365 -2.850 1.00 0.57 O ATOM 119 CB PRO A 8 -8.266 -2.317 -2.741 1.00 0.49 C ATOM 120 CG PRO A 8 -8.961 -1.004 -3.100 1.00 0.64 C ATOM 121 CD PRO A 8 -8.901 -0.220 -1.791 1.00 0.66 C ATOM 0 HA PRO A 8 -6.885 -2.649 -1.068 1.00 0.44 H new ATOM 0 HB2 PRO A 8 -7.855 -2.811 -3.622 1.00 0.49 H new ATOM 0 HB3 PRO A 8 -8.952 -3.022 -2.271 1.00 0.49 H new ATOM 0 HG2 PRO A 8 -8.448 -0.482 -3.908 1.00 0.64 H new ATOM 0 HG3 PRO A 8 -9.988 -1.166 -3.427 1.00 0.64 H new ATOM 0 HD2 PRO A 8 -8.834 0.852 -1.979 1.00 0.66 H new ATOM 0 HD3 PRO A 8 -9.799 -0.384 -1.195 1.00 0.66 H new ATOM 129 N PRO A 9 -5.046 -2.543 -2.860 1.00 0.42 N ATOM 130 CA PRO A 9 -3.769 -2.363 -3.537 1.00 0.53 C ATOM 131 C PRO A 9 -3.972 -2.014 -5.024 1.00 0.62 C ATOM 132 O PRO A 9 -3.865 -2.864 -5.905 1.00 0.81 O ATOM 133 CB PRO A 9 -3.022 -3.683 -3.314 1.00 0.56 C ATOM 134 CG PRO A 9 -4.142 -4.717 -3.225 1.00 0.50 C ATOM 135 CD PRO A 9 -5.256 -3.944 -2.523 1.00 0.39 C ATOM 0 HA PRO A 9 -3.193 -1.525 -3.145 1.00 0.53 H new ATOM 0 HB2 PRO A 9 -2.339 -3.901 -4.135 1.00 0.56 H new ATOM 0 HB3 PRO A 9 -2.426 -3.658 -2.402 1.00 0.56 H new ATOM 0 HG2 PRO A 9 -4.450 -5.066 -4.210 1.00 0.50 H new ATOM 0 HG3 PRO A 9 -3.838 -5.596 -2.656 1.00 0.50 H new ATOM 0 HD2 PRO A 9 -6.237 -4.283 -2.857 1.00 0.39 H new ATOM 0 HD3 PRO A 9 -5.217 -4.096 -1.444 1.00 0.39 H new ATOM 143 N TYR A 10 -4.220 -0.733 -5.309 1.00 0.61 N ATOM 144 CA TYR A 10 -4.422 -0.190 -6.653 1.00 0.67 C ATOM 145 C TYR A 10 -3.101 0.127 -7.383 1.00 0.57 C ATOM 146 O TYR A 10 -2.339 0.970 -6.913 1.00 0.61 O ATOM 147 CB TYR A 10 -5.255 1.085 -6.502 1.00 0.80 C ATOM 148 CG TYR A 10 -5.700 1.707 -7.806 1.00 1.16 C ATOM 149 CD1 TYR A 10 -6.809 1.179 -8.492 1.00 1.92 C ATOM 150 CD2 TYR A 10 -5.036 2.838 -8.314 1.00 1.02 C ATOM 151 CE1 TYR A 10 -7.279 1.805 -9.658 1.00 2.41 C ATOM 152 CE2 TYR A 10 -5.568 3.519 -9.422 1.00 1.53 C ATOM 153 CZ TYR A 10 -6.659 2.977 -10.122 1.00 2.18 C ATOM 154 OH TYR A 10 -7.131 3.621 -11.225 1.00 2.72 O ATOM 0 H TYR A 10 -4.288 -0.020 -4.583 1.00 0.61 H new ATOM 0 HA TYR A 10 -4.927 -0.939 -7.263 1.00 0.67 H new ATOM 0 HB2 TYR A 10 -6.137 0.857 -5.904 1.00 0.80 H new ATOM 0 HB3 TYR A 10 -4.673 1.819 -5.945 1.00 0.80 H new ATOM 0 HD1 TYR A 10 -7.300 0.291 -8.121 1.00 1.92 H new ATOM 0 HD2 TYR A 10 -4.121 3.182 -7.854 1.00 1.02 H new ATOM 0 HE1 TYR A 10 -8.116 1.386 -10.197 1.00 2.41 H new ATOM 0 HE2 TYR A 10 -5.138 4.459 -9.736 1.00 1.53 H new ATOM 0 HH TYR A 10 -6.582 4.413 -11.401 1.00 2.72 H new ATOM 164 N THR A 11 -2.831 -0.503 -8.548 1.00 0.53 N ATOM 165 CA THR A 11 -1.548 -0.310 -9.243 1.00 0.47 C ATOM 166 C THR A 11 -1.593 1.023 -9.983 1.00 0.48 C ATOM 167 O THR A 11 -0.576 1.713 -10.065 1.00 0.54 O ATOM 168 CB THR A 11 -1.188 -1.495 -10.180 1.00 0.60 C ATOM 169 OG1 THR A 11 -0.586 -2.560 -9.483 1.00 0.72 O ATOM 170 CG2 THR A 11 -0.177 -1.221 -11.297 1.00 0.64 C ATOM 0 H THR A 11 -3.476 -1.139 -9.017 1.00 0.53 H new ATOM 0 HA THR A 11 -0.746 -0.286 -8.505 1.00 0.47 H new ATOM 0 HB THR A 11 -2.170 -1.708 -10.603 1.00 0.60 H new ATOM 0 HG1 THR A 11 0.106 -2.209 -8.884 1.00 0.72 H new ATOM 0 HG21 THR A 11 -0.017 -2.132 -11.875 1.00 0.64 H new ATOM 0 HG22 THR A 11 -0.561 -0.439 -11.952 1.00 0.64 H new ATOM 0 HG23 THR A 11 0.768 -0.897 -10.861 1.00 0.64 H new ATOM 178 N GLY A 12 -2.769 1.354 -10.522 1.00 0.58 N ATOM 179 CA GLY A 12 -2.967 2.460 -11.437 1.00 0.75 C ATOM 180 C GLY A 12 -2.826 1.962 -12.870 1.00 0.73 C ATOM 181 O GLY A 12 -2.175 0.943 -13.100 1.00 0.75 O ATOM 0 H GLY A 12 -3.628 0.841 -10.323 1.00 0.58 H new ATOM 0 HA2 GLY A 12 -3.954 2.898 -11.288 1.00 0.75 H new ATOM 0 HA3 GLY A 12 -2.237 3.245 -11.240 1.00 0.75 H new ATOM 185 N PRO A 13 -3.426 2.654 -13.850 1.00 0.90 N ATOM 186 CA PRO A 13 -3.234 2.354 -15.259 1.00 1.00 C ATOM 187 C PRO A 13 -1.832 2.825 -15.670 1.00 0.89 C ATOM 188 O PRO A 13 -1.689 3.731 -16.489 1.00 1.44 O ATOM 189 CB PRO A 13 -4.361 3.115 -15.967 1.00 1.30 C ATOM 190 CG PRO A 13 -4.559 4.345 -15.077 1.00 1.32 C ATOM 191 CD PRO A 13 -4.306 3.797 -13.671 1.00 1.14 C ATOM 0 HA PRO A 13 -3.282 1.295 -15.511 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -4.083 3.393 -16.984 1.00 1.30 H new ATOM 0 HB3 PRO A 13 -5.270 2.517 -16.037 1.00 1.30 H new ATOM 0 HG2 PRO A 13 -3.861 5.143 -15.331 1.00 1.32 H new ATOM 0 HG3 PRO A 13 -5.564 4.757 -15.175 1.00 1.32 H new ATOM 0 HD2 PRO A 13 -3.844 4.551 -13.033 1.00 1.14 H new ATOM 0 HD3 PRO A 13 -5.239 3.502 -13.191 1.00 1.14 H new ATOM 199 N CYS A 14 -0.798 2.230 -15.065 1.00 0.92 N ATOM 200 CA CYS A 14 0.589 2.639 -15.216 1.00 0.69 C ATOM 201 C CYS A 14 1.409 1.395 -15.551 1.00 0.81 C ATOM 202 O CYS A 14 1.107 0.304 -15.069 1.00 1.27 O ATOM 203 CB CYS A 14 1.060 3.274 -13.909 1.00 0.90 C ATOM 204 SG CYS A 14 0.106 4.715 -13.358 1.00 1.58 S ATOM 0 H CYS A 14 -0.913 1.431 -14.442 1.00 0.92 H new ATOM 0 HA CYS A 14 0.706 3.372 -16.014 1.00 0.69 H new ATOM 0 HB2 CYS A 14 1.029 2.517 -13.125 1.00 0.90 H new ATOM 0 HB3 CYS A 14 2.102 3.572 -14.024 1.00 0.90 H new ATOM 209 N LYS A 15 2.416 1.549 -16.415 1.00 0.74 N ATOM 210 CA LYS A 15 3.106 0.409 -17.024 1.00 0.92 C ATOM 211 C LYS A 15 4.297 -0.030 -16.179 1.00 0.94 C ATOM 212 O LYS A 15 4.568 -1.230 -16.105 1.00 2.12 O ATOM 213 CB LYS A 15 3.496 0.698 -18.488 1.00 1.27 C ATOM 214 CG LYS A 15 2.415 0.185 -19.454 1.00 1.66 C ATOM 215 CD LYS A 15 2.776 0.485 -20.918 1.00 2.36 C ATOM 216 CE LYS A 15 2.211 -0.610 -21.838 1.00 3.07 C ATOM 217 NZ LYS A 15 2.384 -0.296 -23.272 1.00 4.02 N ATOM 0 H LYS A 15 2.773 2.458 -16.710 1.00 0.74 H new ATOM 0 HA LYS A 15 2.410 -0.429 -17.050 1.00 0.92 H new ATOM 0 HB2 LYS A 15 3.635 1.770 -18.627 1.00 1.27 H new ATOM 0 HB3 LYS A 15 4.449 0.221 -18.716 1.00 1.27 H new ATOM 0 HG2 LYS A 15 2.289 -0.890 -19.323 1.00 1.66 H new ATOM 0 HG3 LYS A 15 1.459 0.650 -19.212 1.00 1.66 H new ATOM 0 HD2 LYS A 15 2.375 1.456 -21.208 1.00 2.36 H new ATOM 0 HD3 LYS A 15 3.859 0.541 -21.029 1.00 2.36 H new ATOM 0 HE2 LYS A 15 2.704 -1.556 -21.615 1.00 3.07 H new ATOM 0 HE3 LYS A 15 1.151 -0.746 -21.625 1.00 3.07 H new ATOM 0 HZ1 LYS A 15 1.986 -1.066 -23.846 1.00 4.02 H new ATOM 0 HZ2 LYS A 15 1.891 0.592 -23.495 1.00 4.02 H new ATOM 0 HZ3 LYS A 15 3.397 -0.193 -23.485 1.00 4.02 H new ATOM 231 N ALA A 16 4.970 0.930 -15.537 1.00 1.03 N ATOM 232 CA ALA A 16 6.037 0.700 -14.573 1.00 0.97 C ATOM 233 C ALA A 16 5.577 -0.241 -13.448 1.00 0.95 C ATOM 234 O ALA A 16 4.381 -0.503 -13.306 1.00 1.00 O ATOM 235 CB ALA A 16 6.499 2.058 -14.033 1.00 0.97 C ATOM 0 H ALA A 16 4.776 1.921 -15.683 1.00 1.03 H new ATOM 0 HA ALA A 16 6.877 0.203 -15.059 1.00 0.97 H new ATOM 0 HB1 ALA A 16 7.299 1.908 -13.308 1.00 0.97 H new ATOM 0 HB2 ALA A 16 6.865 2.671 -14.856 1.00 0.97 H new ATOM 0 HB3 ALA A 16 5.662 2.562 -13.550 1.00 0.97 H new ATOM 241 N ARG A 17 6.529 -0.831 -12.715 1.00 0.91 N ATOM 242 CA ARG A 17 6.303 -1.784 -11.641 1.00 0.90 C ATOM 243 C ARG A 17 7.199 -1.334 -10.484 1.00 0.97 C ATOM 244 O ARG A 17 8.395 -1.155 -10.700 1.00 1.55 O ATOM 245 CB ARG A 17 6.699 -3.222 -12.058 1.00 1.02 C ATOM 246 CG ARG A 17 7.081 -3.507 -13.522 1.00 1.97 C ATOM 247 CD ARG A 17 5.891 -3.484 -14.479 1.00 1.88 C ATOM 248 NE ARG A 17 4.927 -4.564 -14.231 1.00 2.44 N ATOM 249 CZ ARG A 17 3.608 -4.460 -14.469 1.00 3.38 C ATOM 250 NH1 ARG A 17 3.094 -3.341 -15.006 1.00 3.43 N ATOM 251 NH2 ARG A 17 2.803 -5.489 -14.169 1.00 4.91 N ATOM 0 H ARG A 17 7.520 -0.643 -12.868 1.00 0.91 H new ATOM 0 HA ARG A 17 5.247 -1.806 -11.373 1.00 0.90 H new ATOM 0 HB2 ARG A 17 7.542 -3.522 -11.436 1.00 1.02 H new ATOM 0 HB3 ARG A 17 5.866 -3.877 -11.804 1.00 1.02 H new ATOM 0 HG2 ARG A 17 7.813 -2.769 -13.848 1.00 1.97 H new ATOM 0 HG3 ARG A 17 7.564 -4.482 -13.580 1.00 1.97 H new ATOM 0 HD2 ARG A 17 5.382 -2.524 -14.392 1.00 1.88 H new ATOM 0 HD3 ARG A 17 6.256 -3.560 -15.503 1.00 1.88 H new ATOM 0 HE ARG A 17 5.279 -5.445 -13.856 1.00 2.44 H new ATOM 0 HH11 ARG A 17 3.706 -2.559 -15.238 1.00 3.43 H new ATOM 0 HH12 ARG A 17 2.092 -3.274 -15.182 1.00 3.43 H new ATOM 0 HH21 ARG A 17 3.193 -6.340 -13.764 1.00 4.91 H new ATOM 0 HH22 ARG A 17 1.801 -5.421 -14.345 1.00 4.91 H new ATOM 265 N ILE A 18 6.646 -1.153 -9.285 1.00 0.55 N ATOM 266 CA ILE A 18 7.364 -0.715 -8.095 1.00 0.56 C ATOM 267 C ILE A 18 6.811 -1.515 -6.920 1.00 0.47 C ATOM 268 O ILE A 18 5.633 -1.376 -6.607 1.00 0.41 O ATOM 269 CB ILE A 18 7.151 0.798 -7.879 1.00 0.57 C ATOM 270 CG1 ILE A 18 7.483 1.556 -9.174 1.00 0.64 C ATOM 271 CG2 ILE A 18 8.007 1.297 -6.707 1.00 0.61 C ATOM 272 CD1 ILE A 18 7.548 3.074 -9.015 1.00 0.70 C ATOM 0 H ILE A 18 5.653 -1.313 -9.113 1.00 0.55 H new ATOM 0 HA ILE A 18 8.436 -0.883 -8.196 1.00 0.56 H new ATOM 0 HB ILE A 18 6.107 0.984 -7.628 1.00 0.57 H new ATOM 0 HG12 ILE A 18 8.441 1.201 -9.554 1.00 0.64 H new ATOM 0 HG13 ILE A 18 6.732 1.313 -9.926 1.00 0.64 H new ATOM 0 HG21 ILE A 18 7.845 2.366 -6.568 1.00 0.61 H new ATOM 0 HG22 ILE A 18 7.725 0.766 -5.798 1.00 0.61 H new ATOM 0 HG23 ILE A 18 9.060 1.114 -6.922 1.00 0.61 H new ATOM 0 HD11 ILE A 18 7.787 3.531 -9.975 1.00 0.70 H new ATOM 0 HD12 ILE A 18 6.584 3.445 -8.667 1.00 0.70 H new ATOM 0 HD13 ILE A 18 8.319 3.331 -8.289 1.00 0.70 H new ATOM 284 N ILE A 19 7.618 -2.356 -6.267 1.00 0.47 N ATOM 285 CA ILE A 19 7.146 -3.046 -5.073 1.00 0.42 C ATOM 286 C ILE A 19 6.826 -1.996 -4.008 1.00 0.41 C ATOM 287 O ILE A 19 7.644 -1.116 -3.738 1.00 0.49 O ATOM 288 CB ILE A 19 8.170 -4.077 -4.567 1.00 0.46 C ATOM 289 CG1 ILE A 19 8.493 -5.153 -5.622 1.00 0.48 C ATOM 290 CG2 ILE A 19 7.674 -4.736 -3.269 1.00 0.48 C ATOM 291 CD1 ILE A 19 7.337 -6.121 -5.903 1.00 0.48 C ATOM 0 H ILE A 19 8.578 -2.569 -6.539 1.00 0.47 H new ATOM 0 HA ILE A 19 6.245 -3.612 -5.311 1.00 0.42 H new ATOM 0 HB ILE A 19 9.094 -3.535 -4.366 1.00 0.46 H new ATOM 0 HG12 ILE A 19 8.775 -4.661 -6.553 1.00 0.48 H new ATOM 0 HG13 ILE A 19 9.359 -5.725 -5.289 1.00 0.48 H new ATOM 0 HG21 ILE A 19 8.410 -5.462 -2.925 1.00 0.48 H new ATOM 0 HG22 ILE A 19 7.533 -3.972 -2.504 1.00 0.48 H new ATOM 0 HG23 ILE A 19 6.726 -5.241 -3.456 1.00 0.48 H new ATOM 0 HD11 ILE A 19 7.645 -6.847 -6.656 1.00 0.48 H new ATOM 0 HD12 ILE A 19 7.068 -6.643 -4.985 1.00 0.48 H new ATOM 0 HD13 ILE A 19 6.475 -5.562 -6.268 1.00 0.48 H new ATOM 303 N ARG A 20 5.631 -2.076 -3.429 1.00 0.34 N ATOM 304 CA ARG A 20 5.142 -1.193 -2.388 1.00 0.34 C ATOM 305 C ARG A 20 4.386 -2.036 -1.369 1.00 0.32 C ATOM 306 O ARG A 20 4.176 -3.227 -1.600 1.00 0.36 O ATOM 307 CB ARG A 20 4.204 -0.158 -3.014 1.00 0.34 C ATOM 308 CG ARG A 20 4.937 0.909 -3.838 1.00 0.36 C ATOM 309 CD ARG A 20 5.953 1.693 -3.000 1.00 0.49 C ATOM 310 NE ARG A 20 5.943 3.125 -3.345 1.00 1.37 N ATOM 311 CZ ARG A 20 5.481 4.128 -2.574 1.00 2.47 C ATOM 312 NH1 ARG A 20 5.153 3.919 -1.292 1.00 3.16 N ATOM 313 NH2 ARG A 20 5.359 5.352 -3.101 1.00 3.35 N ATOM 0 H ARG A 20 4.952 -2.791 -3.688 1.00 0.34 H new ATOM 0 HA ARG A 20 5.966 -0.674 -1.899 1.00 0.34 H new ATOM 0 HB2 ARG A 20 3.485 -0.670 -3.654 1.00 0.34 H new ATOM 0 HB3 ARG A 20 3.635 0.331 -2.223 1.00 0.34 H new ATOM 0 HG2 ARG A 20 5.449 0.432 -4.673 1.00 0.36 H new ATOM 0 HG3 ARG A 20 4.209 1.600 -4.263 1.00 0.36 H new ATOM 0 HD2 ARG A 20 5.725 1.571 -1.941 1.00 0.49 H new ATOM 0 HD3 ARG A 20 6.951 1.285 -3.160 1.00 0.49 H new ATOM 0 HE ARG A 20 6.323 3.382 -4.256 1.00 1.37 H new ATOM 0 HH11 ARG A 20 5.252 2.989 -0.885 1.00 3.16 H new ATOM 0 HH12 ARG A 20 4.805 4.690 -0.722 1.00 3.16 H new ATOM 0 HH21 ARG A 20 5.615 5.516 -4.075 1.00 3.35 H new ATOM 0 HH22 ARG A 20 5.010 6.121 -2.529 1.00 3.35 H new ATOM 327 N TYR A 21 3.995 -1.432 -0.242 1.00 0.31 N ATOM 328 CA TYR A 21 3.227 -2.119 0.785 1.00 0.30 C ATOM 329 C TYR A 21 1.955 -1.343 1.087 1.00 0.29 C ATOM 330 O TYR A 21 1.805 -0.192 0.686 1.00 0.30 O ATOM 331 CB TYR A 21 4.018 -2.357 2.082 1.00 0.35 C ATOM 332 CG TYR A 21 5.366 -3.068 2.015 1.00 0.52 C ATOM 333 CD1 TYR A 21 6.376 -2.671 1.113 1.00 0.61 C ATOM 334 CD2 TYR A 21 5.666 -4.059 2.974 1.00 0.71 C ATOM 335 CE1 TYR A 21 7.589 -3.375 1.047 1.00 0.82 C ATOM 336 CE2 TYR A 21 6.932 -4.672 2.991 1.00 0.91 C ATOM 337 CZ TYR A 21 7.878 -4.357 2.003 1.00 0.94 C ATOM 338 OH TYR A 21 9.103 -4.949 2.017 1.00 1.19 O ATOM 0 H TYR A 21 4.204 -0.458 -0.023 1.00 0.31 H new ATOM 0 HA TYR A 21 2.983 -3.103 0.385 1.00 0.30 H new ATOM 0 HB2 TYR A 21 4.183 -1.386 2.548 1.00 0.35 H new ATOM 0 HB3 TYR A 21 3.379 -2.929 2.755 1.00 0.35 H new ATOM 0 HD1 TYR A 21 6.215 -1.819 0.469 1.00 0.61 H new ATOM 0 HD2 TYR A 21 4.919 -4.348 3.699 1.00 0.71 H new ATOM 0 HE1 TYR A 21 8.298 -3.160 0.261 1.00 0.82 H new ATOM 0 HE2 TYR A 21 7.176 -5.385 3.764 1.00 0.91 H new ATOM 0 HH TYR A 21 9.140 -5.607 2.743 1.00 1.19 H new ATOM 348 N PHE A 22 1.049 -1.987 1.811 1.00 0.30 N ATOM 349 CA PHE A 22 -0.250 -1.458 2.191 1.00 0.30 C ATOM 350 C PHE A 22 -0.668 -2.176 3.463 1.00 0.27 C ATOM 351 O PHE A 22 -0.308 -3.336 3.658 1.00 0.27 O ATOM 352 CB PHE A 22 -1.307 -1.639 1.085 1.00 0.31 C ATOM 353 CG PHE A 22 -1.783 -3.058 0.802 1.00 0.25 C ATOM 354 CD1 PHE A 22 -0.898 -4.026 0.291 1.00 0.24 C ATOM 355 CD2 PHE A 22 -3.138 -3.393 0.995 1.00 0.36 C ATOM 356 CE1 PHE A 22 -1.349 -5.329 0.024 1.00 0.22 C ATOM 357 CE2 PHE A 22 -3.594 -4.692 0.708 1.00 0.33 C ATOM 358 CZ PHE A 22 -2.698 -5.662 0.230 1.00 0.22 C ATOM 0 H PHE A 22 1.208 -2.931 2.163 1.00 0.30 H new ATOM 0 HA PHE A 22 -0.174 -0.383 2.351 1.00 0.30 H new ATOM 0 HB2 PHE A 22 -2.177 -1.037 1.347 1.00 0.31 H new ATOM 0 HB3 PHE A 22 -0.902 -1.228 0.160 1.00 0.31 H new ATOM 0 HD1 PHE A 22 0.133 -3.765 0.103 1.00 0.24 H new ATOM 0 HD2 PHE A 22 -3.829 -2.650 1.365 1.00 0.36 H new ATOM 0 HE1 PHE A 22 -0.658 -6.075 -0.340 1.00 0.22 H new ATOM 0 HE2 PHE A 22 -4.634 -4.944 0.855 1.00 0.33 H new ATOM 0 HZ PHE A 22 -3.046 -6.663 0.021 1.00 0.22 H new ATOM 368 N TYR A 23 -1.418 -1.498 4.328 1.00 0.27 N ATOM 369 CA TYR A 23 -2.160 -2.175 5.367 1.00 0.26 C ATOM 370 C TYR A 23 -3.269 -2.954 4.667 1.00 0.28 C ATOM 371 O TYR A 23 -4.062 -2.358 3.939 1.00 0.42 O ATOM 372 CB TYR A 23 -2.707 -1.152 6.366 1.00 0.30 C ATOM 373 CG TYR A 23 -3.303 -1.790 7.605 1.00 0.36 C ATOM 374 CD1 TYR A 23 -2.463 -2.134 8.680 1.00 0.60 C ATOM 375 CD2 TYR A 23 -4.679 -2.079 7.674 1.00 0.57 C ATOM 376 CE1 TYR A 23 -2.997 -2.757 9.817 1.00 0.81 C ATOM 377 CE2 TYR A 23 -5.224 -2.643 8.841 1.00 0.62 C ATOM 378 CZ TYR A 23 -4.375 -3.010 9.898 1.00 0.65 C ATOM 379 OH TYR A 23 -4.886 -3.617 11.009 1.00 0.92 O ATOM 0 H TYR A 23 -1.523 -0.483 4.323 1.00 0.27 H new ATOM 0 HA TYR A 23 -1.536 -2.859 5.941 1.00 0.26 H new ATOM 0 HB2 TYR A 23 -1.904 -0.478 6.663 1.00 0.30 H new ATOM 0 HB3 TYR A 23 -3.468 -0.545 5.875 1.00 0.30 H new ATOM 0 HD1 TYR A 23 -1.406 -1.918 8.629 1.00 0.60 H new ATOM 0 HD2 TYR A 23 -5.317 -1.867 6.829 1.00 0.57 H new ATOM 0 HE1 TYR A 23 -2.347 -3.042 10.631 1.00 0.81 H new ATOM 0 HE2 TYR A 23 -6.290 -2.793 8.924 1.00 0.62 H new ATOM 0 HH TYR A 23 -4.357 -4.415 11.218 1.00 0.92 H new ATOM 389 N ASN A 24 -3.308 -4.275 4.850 1.00 0.26 N ATOM 390 CA ASN A 24 -4.378 -5.119 4.343 1.00 0.29 C ATOM 391 C ASN A 24 -5.318 -5.433 5.487 1.00 0.29 C ATOM 392 O ASN A 24 -5.083 -6.381 6.234 1.00 0.38 O ATOM 393 CB ASN A 24 -3.828 -6.426 3.769 1.00 0.35 C ATOM 394 CG ASN A 24 -4.925 -7.328 3.227 1.00 0.44 C ATOM 395 OD1 ASN A 24 -6.081 -6.931 3.153 1.00 0.46 O ATOM 396 ND2 ASN A 24 -4.581 -8.543 2.824 1.00 0.54 N ATOM 0 H ASN A 24 -2.589 -4.788 5.360 1.00 0.26 H new ATOM 0 HA ASN A 24 -4.898 -4.591 3.544 1.00 0.29 H new ATOM 0 HB2 ASN A 24 -3.120 -6.200 2.972 1.00 0.35 H new ATOM 0 HB3 ASN A 24 -3.276 -6.956 4.545 1.00 0.35 H new ATOM 0 HD21 ASN A 24 -5.287 -9.172 2.441 1.00 0.54 H new ATOM 0 HD22 ASN A 24 -3.611 -8.849 2.897 1.00 0.54 H new ATOM 403 N ALA A 25 -6.421 -4.695 5.583 1.00 0.27 N ATOM 404 CA ALA A 25 -7.482 -4.983 6.535 1.00 0.29 C ATOM 405 C ALA A 25 -7.986 -6.431 6.463 1.00 0.36 C ATOM 406 O ALA A 25 -8.592 -6.893 7.425 1.00 0.43 O ATOM 407 CB ALA A 25 -8.630 -3.998 6.320 1.00 0.34 C ATOM 0 H ALA A 25 -6.601 -3.878 4.999 1.00 0.27 H new ATOM 0 HA ALA A 25 -7.066 -4.863 7.535 1.00 0.29 H new ATOM 0 HB1 ALA A 25 -9.429 -4.209 7.031 1.00 0.34 H new ATOM 0 HB2 ALA A 25 -8.269 -2.980 6.471 1.00 0.34 H new ATOM 0 HB3 ALA A 25 -9.012 -4.101 5.304 1.00 0.34 H new ATOM 413 N LYS A 26 -7.740 -7.169 5.368 1.00 0.43 N ATOM 414 CA LYS A 26 -8.189 -8.559 5.292 1.00 0.59 C ATOM 415 C LYS A 26 -7.348 -9.422 6.245 1.00 0.81 C ATOM 416 O LYS A 26 -7.840 -10.406 6.792 1.00 1.16 O ATOM 417 CB LYS A 26 -8.134 -9.060 3.836 1.00 0.81 C ATOM 418 CG LYS A 26 -9.225 -10.078 3.461 1.00 0.93 C ATOM 419 CD LYS A 26 -9.165 -11.380 4.274 1.00 2.47 C ATOM 420 CE LYS A 26 -10.028 -12.472 3.625 1.00 3.23 C ATOM 421 NZ LYS A 26 -10.005 -13.728 4.406 1.00 4.91 N ATOM 0 H LYS A 26 -7.244 -6.832 4.543 1.00 0.43 H new ATOM 0 HA LYS A 26 -9.229 -8.633 5.611 1.00 0.59 H new ATOM 0 HB2 LYS A 26 -8.213 -8.202 3.168 1.00 0.81 H new ATOM 0 HB3 LYS A 26 -7.158 -9.513 3.659 1.00 0.81 H new ATOM 0 HG2 LYS A 26 -10.203 -9.617 3.602 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -9.136 -10.318 2.401 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -8.132 -11.722 4.345 1.00 2.47 H new ATOM 0 HD3 LYS A 26 -9.510 -11.195 5.291 1.00 2.47 H new ATOM 0 HE2 LYS A 26 -11.055 -12.118 3.536 1.00 3.23 H new ATOM 0 HE3 LYS A 26 -9.669 -12.666 2.614 1.00 3.23 H new ATOM 0 HZ1 LYS A 26 -10.599 -14.440 3.936 1.00 4.91 H new ATOM 0 HZ2 LYS A 26 -9.028 -14.079 4.470 1.00 4.91 H new ATOM 0 HZ3 LYS A 26 -10.371 -13.549 5.363 1.00 4.91 H new ATOM 435 N ALA A 27 -6.076 -9.056 6.436 1.00 0.69 N ATOM 436 CA ALA A 27 -5.154 -9.734 7.340 1.00 0.96 C ATOM 437 C ALA A 27 -4.974 -8.951 8.646 1.00 1.02 C ATOM 438 O ALA A 27 -4.543 -9.510 9.650 1.00 1.30 O ATOM 439 CB ALA A 27 -3.814 -9.906 6.625 1.00 1.07 C ATOM 0 H ALA A 27 -5.654 -8.262 5.954 1.00 0.69 H new ATOM 0 HA ALA A 27 -5.563 -10.709 7.606 1.00 0.96 H new ATOM 0 HB1 ALA A 27 -3.111 -10.412 7.287 1.00 1.07 H new ATOM 0 HB2 ALA A 27 -3.957 -10.502 5.723 1.00 1.07 H new ATOM 0 HB3 ALA A 27 -3.418 -8.927 6.354 1.00 1.07 H new ATOM 445 N GLY A 28 -5.264 -7.648 8.624 1.00 0.91 N ATOM 446 CA GLY A 28 -5.044 -6.732 9.730 1.00 1.12 C ATOM 447 C GLY A 28 -3.572 -6.330 9.865 1.00 1.16 C ATOM 448 O GLY A 28 -3.202 -5.765 10.895 1.00 2.19 O ATOM 0 H GLY A 28 -5.671 -7.193 7.807 1.00 0.91 H new ATOM 0 HA2 GLY A 28 -5.651 -5.838 9.585 1.00 1.12 H new ATOM 0 HA3 GLY A 28 -5.378 -7.198 10.657 1.00 1.12 H new ATOM 452 N LEU A 29 -2.755 -6.584 8.832 1.00 0.55 N ATOM 453 CA LEU A 29 -1.298 -6.461 8.855 1.00 0.48 C ATOM 454 C LEU A 29 -0.823 -5.763 7.573 1.00 0.45 C ATOM 455 O LEU A 29 -1.582 -5.652 6.609 1.00 0.64 O ATOM 456 CB LEU A 29 -0.688 -7.871 8.973 1.00 0.80 C ATOM 457 CG LEU A 29 0.694 -7.901 9.652 1.00 1.10 C ATOM 458 CD1 LEU A 29 0.554 -7.890 11.179 1.00 2.84 C ATOM 459 CD2 LEU A 29 1.455 -9.155 9.216 1.00 1.81 C ATOM 0 H LEU A 29 -3.108 -6.892 7.926 1.00 0.55 H new ATOM 0 HA LEU A 29 -0.978 -5.862 9.707 1.00 0.48 H new ATOM 0 HB2 LEU A 29 -1.372 -8.506 9.536 1.00 0.80 H new ATOM 0 HB3 LEU A 29 -0.601 -8.303 7.976 1.00 0.80 H new ATOM 0 HG LEU A 29 1.246 -7.011 9.349 1.00 1.10 H new ATOM 0 HD11 LEU A 29 1.544 -7.912 11.635 1.00 2.84 H new ATOM 0 HD12 LEU A 29 0.031 -6.986 11.490 1.00 2.84 H new ATOM 0 HD13 LEU A 29 -0.012 -8.765 11.499 1.00 2.84 H new ATOM 0 HD21 LEU A 29 2.432 -9.173 9.698 1.00 1.81 H new ATOM 0 HD22 LEU A 29 0.891 -10.042 9.505 1.00 1.81 H new ATOM 0 HD23 LEU A 29 1.584 -9.144 8.134 1.00 1.81 H new ATOM 471 N CYS A 30 0.430 -5.303 7.552 1.00 0.38 N ATOM 472 CA CYS A 30 1.074 -4.680 6.407 1.00 0.29 C ATOM 473 C CYS A 30 1.550 -5.780 5.462 1.00 0.42 C ATOM 474 O CYS A 30 2.197 -6.726 5.909 1.00 0.64 O ATOM 475 CB CYS A 30 2.248 -3.847 6.924 1.00 0.36 C ATOM 476 SG CYS A 30 1.789 -2.515 8.065 1.00 0.50 S ATOM 0 H CYS A 30 1.042 -5.359 8.366 1.00 0.38 H new ATOM 0 HA CYS A 30 0.389 -4.030 5.862 1.00 0.29 H new ATOM 0 HB2 CYS A 30 2.953 -4.510 7.426 1.00 0.36 H new ATOM 0 HB3 CYS A 30 2.771 -3.413 6.072 1.00 0.36 H new ATOM 481 N GLN A 31 1.215 -5.676 4.173 1.00 0.34 N ATOM 482 CA GLN A 31 1.548 -6.659 3.148 1.00 0.41 C ATOM 483 C GLN A 31 2.032 -5.935 1.890 1.00 0.39 C ATOM 484 O GLN A 31 1.863 -4.720 1.780 1.00 0.37 O ATOM 485 CB GLN A 31 0.318 -7.529 2.865 1.00 0.52 C ATOM 486 CG GLN A 31 0.060 -8.498 4.029 1.00 0.76 C ATOM 487 CD GLN A 31 -1.121 -9.424 3.767 1.00 0.87 C ATOM 488 OE1 GLN A 31 -1.872 -9.244 2.814 1.00 1.62 O ATOM 489 NE2 GLN A 31 -1.307 -10.428 4.618 1.00 1.33 N ATOM 0 H GLN A 31 0.690 -4.882 3.807 1.00 0.34 H new ATOM 0 HA GLN A 31 2.352 -7.311 3.490 1.00 0.41 H new ATOM 0 HB2 GLN A 31 -0.555 -6.895 2.713 1.00 0.52 H new ATOM 0 HB3 GLN A 31 0.468 -8.091 1.943 1.00 0.52 H new ATOM 0 HG2 GLN A 31 0.954 -9.096 4.205 1.00 0.76 H new ATOM 0 HG3 GLN A 31 -0.125 -7.927 4.939 1.00 0.76 H new ATOM 0 HE21 GLN A 31 -0.668 -10.556 5.403 1.00 1.33 H new ATOM 0 HE22 GLN A 31 -2.088 -11.070 4.486 1.00 1.33 H new ATOM 498 N THR A 32 2.669 -6.676 0.975 1.00 0.46 N ATOM 499 CA THR A 32 3.329 -6.144 -0.218 1.00 0.40 C ATOM 500 C THR A 32 2.399 -6.187 -1.435 1.00 0.39 C ATOM 501 O THR A 32 1.442 -6.959 -1.449 1.00 0.46 O ATOM 502 CB THR A 32 4.624 -6.928 -0.509 1.00 0.40 C ATOM 503 OG1 THR A 32 4.356 -8.234 -0.978 1.00 0.53 O ATOM 504 CG2 THR A 32 5.509 -7.042 0.732 1.00 0.52 C ATOM 0 H THR A 32 2.740 -7.691 1.049 1.00 0.46 H new ATOM 0 HA THR A 32 3.581 -5.102 -0.024 1.00 0.40 H new ATOM 0 HB THR A 32 5.145 -6.362 -1.281 1.00 0.40 H new ATOM 0 HG1 THR A 32 5.201 -8.699 -1.153 1.00 0.53 H new ATOM 0 HG21 THR A 32 6.411 -7.601 0.485 1.00 0.52 H new ATOM 0 HG22 THR A 32 5.783 -6.045 1.076 1.00 0.52 H new ATOM 0 HG23 THR A 32 4.965 -7.561 1.521 1.00 0.52 H new ATOM 512 N PHE A 33 2.696 -5.398 -2.473 1.00 0.33 N ATOM 513 CA PHE A 33 2.080 -5.503 -3.790 1.00 0.33 C ATOM 514 C PHE A 33 2.970 -4.801 -4.819 1.00 0.29 C ATOM 515 O PHE A 33 3.853 -4.031 -4.443 1.00 0.32 O ATOM 516 CB PHE A 33 0.655 -4.920 -3.789 1.00 0.40 C ATOM 517 CG PHE A 33 0.549 -3.402 -3.755 1.00 0.35 C ATOM 518 CD1 PHE A 33 0.958 -2.685 -2.615 1.00 0.33 C ATOM 519 CD2 PHE A 33 -0.070 -2.714 -4.818 1.00 0.37 C ATOM 520 CE1 PHE A 33 0.720 -1.303 -2.525 1.00 0.35 C ATOM 521 CE2 PHE A 33 -0.320 -1.335 -4.722 1.00 0.39 C ATOM 522 CZ PHE A 33 0.067 -0.630 -3.570 1.00 0.39 C ATOM 0 H PHE A 33 3.389 -4.652 -2.414 1.00 0.33 H new ATOM 0 HA PHE A 33 1.989 -6.556 -4.059 1.00 0.33 H new ATOM 0 HB2 PHE A 33 0.137 -5.280 -4.678 1.00 0.40 H new ATOM 0 HB3 PHE A 33 0.122 -5.320 -2.926 1.00 0.40 H new ATOM 0 HD1 PHE A 33 1.457 -3.199 -1.806 1.00 0.33 H new ATOM 0 HD2 PHE A 33 -0.354 -3.250 -5.712 1.00 0.37 H new ATOM 0 HE1 PHE A 33 1.040 -0.757 -1.650 1.00 0.35 H new ATOM 0 HE2 PHE A 33 -0.810 -0.817 -5.533 1.00 0.39 H new ATOM 0 HZ PHE A 33 -0.137 0.427 -3.488 1.00 0.39 H new ATOM 532 N VAL A 34 2.738 -5.053 -6.112 1.00 0.34 N ATOM 533 CA VAL A 34 3.297 -4.231 -7.176 1.00 0.37 C ATOM 534 C VAL A 34 2.392 -3.009 -7.320 1.00 0.33 C ATOM 535 O VAL A 34 1.210 -3.148 -7.621 1.00 0.38 O ATOM 536 CB VAL A 34 3.372 -5.008 -8.504 1.00 0.51 C ATOM 537 CG1 VAL A 34 3.856 -4.090 -9.640 1.00 0.58 C ATOM 538 CG2 VAL A 34 4.324 -6.207 -8.403 1.00 0.59 C ATOM 0 H VAL A 34 2.162 -5.827 -6.442 1.00 0.34 H new ATOM 0 HA VAL A 34 4.316 -3.936 -6.928 1.00 0.37 H new ATOM 0 HB VAL A 34 2.367 -5.370 -8.719 1.00 0.51 H new ATOM 0 HG11 VAL A 34 3.903 -4.656 -10.570 1.00 0.58 H new ATOM 0 HG12 VAL A 34 3.162 -3.258 -9.756 1.00 0.58 H new ATOM 0 HG13 VAL A 34 4.847 -3.705 -9.399 1.00 0.58 H new ATOM 0 HG21 VAL A 34 4.352 -6.731 -9.358 1.00 0.59 H new ATOM 0 HG22 VAL A 34 5.325 -5.857 -8.152 1.00 0.59 H new ATOM 0 HG23 VAL A 34 3.972 -6.886 -7.626 1.00 0.59 H new ATOM 548 N TYR A 35 2.943 -1.814 -7.148 1.00 0.41 N ATOM 549 CA TYR A 35 2.294 -0.566 -7.494 1.00 0.36 C ATOM 550 C TYR A 35 2.862 -0.136 -8.842 1.00 0.32 C ATOM 551 O TYR A 35 3.972 -0.525 -9.200 1.00 0.33 O ATOM 552 CB TYR A 35 2.588 0.446 -6.385 1.00 0.40 C ATOM 553 CG TYR A 35 2.275 1.887 -6.721 1.00 0.37 C ATOM 554 CD1 TYR A 35 0.963 2.276 -7.043 1.00 0.39 C ATOM 555 CD2 TYR A 35 3.308 2.842 -6.729 1.00 0.46 C ATOM 556 CE1 TYR A 35 0.709 3.592 -7.465 1.00 0.43 C ATOM 557 CE2 TYR A 35 3.028 4.173 -7.069 1.00 0.45 C ATOM 558 CZ TYR A 35 1.752 4.527 -7.517 1.00 0.42 C ATOM 559 OH TYR A 35 1.532 5.794 -7.958 1.00 0.51 O ATOM 0 H TYR A 35 3.876 -1.688 -6.754 1.00 0.41 H new ATOM 0 HA TYR A 35 1.211 -0.654 -7.579 1.00 0.36 H new ATOM 0 HB2 TYR A 35 2.017 0.165 -5.500 1.00 0.40 H new ATOM 0 HB3 TYR A 35 3.643 0.373 -6.121 1.00 0.40 H new ATOM 0 HD1 TYR A 35 0.153 1.566 -6.966 1.00 0.39 H new ATOM 0 HD2 TYR A 35 4.316 2.550 -6.473 1.00 0.46 H new ATOM 0 HE1 TYR A 35 -0.291 3.883 -7.750 1.00 0.43 H new ATOM 0 HE2 TYR A 35 3.798 4.925 -6.985 1.00 0.45 H new ATOM 0 HH TYR A 35 2.390 6.226 -8.152 1.00 0.51 H new ATOM 569 N GLY A 36 2.092 0.626 -9.617 1.00 0.35 N ATOM 570 CA GLY A 36 2.476 0.978 -10.967 1.00 0.36 C ATOM 571 C GLY A 36 3.566 2.038 -10.949 1.00 0.36 C ATOM 572 O GLY A 36 4.685 1.803 -11.396 1.00 0.63 O ATOM 0 H GLY A 36 1.194 1.010 -9.323 1.00 0.35 H new ATOM 0 HA2 GLY A 36 2.830 0.092 -11.494 1.00 0.36 H new ATOM 0 HA3 GLY A 36 1.609 1.348 -11.514 1.00 0.36 H new ATOM 576 N GLY A 37 3.235 3.222 -10.435 1.00 0.39 N ATOM 577 CA GLY A 37 4.172 4.330 -10.362 1.00 0.48 C ATOM 578 C GLY A 37 3.419 5.647 -10.269 1.00 0.73 C ATOM 579 O GLY A 37 3.688 6.461 -9.386 1.00 1.85 O ATOM 0 H GLY A 37 2.311 3.435 -10.060 1.00 0.39 H new ATOM 0 HA2 GLY A 37 4.821 4.211 -9.494 1.00 0.48 H new ATOM 0 HA3 GLY A 37 4.815 4.331 -11.242 1.00 0.48 H new ATOM 583 N CYS A 38 2.427 5.821 -11.143 1.00 0.64 N ATOM 584 CA CYS A 38 1.526 6.965 -11.154 1.00 0.60 C ATOM 585 C CYS A 38 0.203 6.649 -10.433 1.00 0.63 C ATOM 586 O CYS A 38 -0.215 5.498 -10.346 1.00 0.67 O ATOM 587 CB CYS A 38 1.303 7.494 -12.587 1.00 0.72 C ATOM 588 SG CYS A 38 1.194 6.357 -14.007 1.00 1.04 S ATOM 0 H CYS A 38 2.226 5.148 -11.883 1.00 0.64 H new ATOM 0 HA CYS A 38 2.003 7.769 -10.593 1.00 0.60 H new ATOM 0 HB2 CYS A 38 0.380 8.074 -12.572 1.00 0.72 H new ATOM 0 HB3 CYS A 38 2.114 8.191 -12.799 1.00 0.72 H new ATOM 593 N ARG A 39 -0.457 7.694 -9.914 1.00 0.73 N ATOM 594 CA ARG A 39 -1.787 7.648 -9.299 1.00 0.85 C ATOM 595 C ARG A 39 -1.856 6.793 -8.019 1.00 0.78 C ATOM 596 O ARG A 39 -2.842 6.083 -7.784 1.00 0.81 O ATOM 597 CB ARG A 39 -2.848 7.259 -10.346 1.00 0.96 C ATOM 598 CG ARG A 39 -3.086 8.377 -11.373 1.00 1.12 C ATOM 599 CD ARG A 39 -3.877 9.549 -10.755 1.00 2.04 C ATOM 600 NE ARG A 39 -4.928 10.072 -11.648 1.00 2.58 N ATOM 601 CZ ARG A 39 -6.070 9.430 -11.952 1.00 3.52 C ATOM 602 NH1 ARG A 39 -6.236 8.163 -11.555 1.00 4.62 N ATOM 603 NH2 ARG A 39 -7.034 10.048 -12.643 1.00 4.23 N ATOM 0 H ARG A 39 -0.060 8.633 -9.912 1.00 0.73 H new ATOM 0 HA ARG A 39 -2.013 8.656 -8.950 1.00 0.85 H new ATOM 0 HB2 ARG A 39 -2.531 6.354 -10.864 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -3.786 7.026 -9.841 1.00 0.96 H new ATOM 0 HG2 ARG A 39 -2.129 8.739 -11.747 1.00 1.12 H new ATOM 0 HG3 ARG A 39 -3.632 7.978 -12.228 1.00 1.12 H new ATOM 0 HD2 ARG A 39 -4.333 9.220 -9.821 1.00 2.04 H new ATOM 0 HD3 ARG A 39 -3.186 10.354 -10.506 1.00 2.04 H new ATOM 0 HE ARG A 39 -4.777 10.990 -12.067 1.00 2.58 H new ATOM 0 HH11 ARG A 39 -5.500 7.693 -11.027 1.00 4.62 H new ATOM 0 HH12 ARG A 39 -7.098 7.667 -11.780 1.00 4.62 H new ATOM 0 HH21 ARG A 39 -6.906 11.014 -12.944 1.00 4.23 H new ATOM 0 HH22 ARG A 39 -7.897 9.553 -12.869 1.00 4.23 H new ATOM 617 N ALA A 40 -0.842 6.940 -7.158 1.00 0.72 N ATOM 618 CA ALA A 40 -0.764 6.330 -5.835 1.00 0.62 C ATOM 619 C ALA A 40 -1.996 6.654 -4.992 1.00 0.72 C ATOM 620 O ALA A 40 -2.612 7.706 -5.162 1.00 1.03 O ATOM 621 CB ALA A 40 0.488 6.819 -5.100 1.00 0.65 C ATOM 0 H ALA A 40 -0.025 7.510 -7.377 1.00 0.72 H new ATOM 0 HA ALA A 40 -0.715 5.250 -5.977 1.00 0.62 H new ATOM 0 HB1 ALA A 40 0.535 6.357 -4.114 1.00 0.65 H new ATOM 0 HB2 ALA A 40 1.375 6.546 -5.671 1.00 0.65 H new ATOM 0 HB3 ALA A 40 0.446 7.903 -4.991 1.00 0.65 H new ATOM 627 N LYS A 41 -2.330 5.758 -4.060 1.00 0.57 N ATOM 628 CA LYS A 41 -3.219 6.058 -2.945 1.00 0.51 C ATOM 629 C LYS A 41 -2.380 6.278 -1.691 1.00 0.37 C ATOM 630 O LYS A 41 -1.154 6.192 -1.716 1.00 0.43 O ATOM 631 CB LYS A 41 -4.264 4.939 -2.754 1.00 0.64 C ATOM 632 CG LYS A 41 -5.579 5.266 -3.454 1.00 1.32 C ATOM 633 CD LYS A 41 -5.409 4.995 -4.939 1.00 1.12 C ATOM 634 CE LYS A 41 -6.428 5.795 -5.745 1.00 1.30 C ATOM 635 NZ LYS A 41 -6.226 5.597 -7.192 1.00 2.40 N ATOM 0 H LYS A 41 -1.986 4.798 -4.062 1.00 0.57 H new ATOM 0 HA LYS A 41 -3.779 6.970 -3.155 1.00 0.51 H new ATOM 0 HB2 LYS A 41 -3.868 4.001 -3.144 1.00 0.64 H new ATOM 0 HB3 LYS A 41 -4.446 4.790 -1.690 1.00 0.64 H new ATOM 0 HG2 LYS A 41 -6.387 4.658 -3.047 1.00 1.32 H new ATOM 0 HG3 LYS A 41 -5.849 6.309 -3.287 1.00 1.32 H new ATOM 0 HD2 LYS A 41 -4.399 5.262 -5.251 1.00 1.12 H new ATOM 0 HD3 LYS A 41 -5.533 3.930 -5.138 1.00 1.12 H new ATOM 0 HE2 LYS A 41 -7.437 5.489 -5.469 1.00 1.30 H new ATOM 0 HE3 LYS A 41 -6.339 6.854 -5.503 1.00 1.30 H new ATOM 0 HZ1 LYS A 41 -7.120 5.772 -7.694 1.00 2.40 H new ATOM 0 HZ2 LYS A 41 -5.501 6.259 -7.535 1.00 2.40 H new ATOM 0 HZ3 LYS A 41 -5.915 4.620 -7.369 1.00 2.40 H new ATOM 649 N ARG A 42 -3.074 6.571 -0.596 1.00 0.32 N ATOM 650 CA ARG A 42 -2.469 6.898 0.688 1.00 0.32 C ATOM 651 C ARG A 42 -1.884 5.633 1.317 1.00 0.36 C ATOM 652 O ARG A 42 -0.808 5.653 1.911 1.00 0.45 O ATOM 653 CB ARG A 42 -3.528 7.546 1.587 1.00 0.39 C ATOM 654 CG ARG A 42 -3.926 8.932 1.062 1.00 0.49 C ATOM 655 CD ARG A 42 -5.176 9.457 1.774 1.00 1.11 C ATOM 656 NE ARG A 42 -6.369 8.691 1.368 1.00 2.54 N ATOM 657 CZ ARG A 42 -7.638 8.993 1.680 1.00 3.52 C ATOM 658 NH1 ARG A 42 -7.891 10.082 2.418 1.00 3.41 N ATOM 659 NH2 ARG A 42 -8.624 8.202 1.254 1.00 5.15 N ATOM 0 H ARG A 42 -4.094 6.588 -0.577 1.00 0.32 H new ATOM 0 HA ARG A 42 -1.652 7.608 0.557 1.00 0.32 H new ATOM 0 HB2 ARG A 42 -4.409 6.906 1.636 1.00 0.39 H new ATOM 0 HB3 ARG A 42 -3.142 7.636 2.602 1.00 0.39 H new ATOM 0 HG2 ARG A 42 -3.101 9.630 1.208 1.00 0.49 H new ATOM 0 HG3 ARG A 42 -4.111 8.878 -0.011 1.00 0.49 H new ATOM 0 HD2 ARG A 42 -5.042 9.386 2.853 1.00 1.11 H new ATOM 0 HD3 ARG A 42 -5.318 10.512 1.539 1.00 1.11 H new ATOM 0 HE ARG A 42 -6.216 7.858 0.800 1.00 2.54 H new ATOM 0 HH11 ARG A 42 -7.122 10.672 2.737 1.00 3.41 H new ATOM 0 HH12 ARG A 42 -8.852 10.321 2.661 1.00 3.41 H new ATOM 0 HH21 ARG A 42 -8.410 7.376 0.696 1.00 5.15 H new ATOM 0 HH22 ARG A 42 -9.592 8.424 1.486 1.00 5.15 H new ATOM 673 N ASN A 43 -2.595 4.514 1.162 1.00 0.39 N ATOM 674 CA ASN A 43 -2.218 3.218 1.703 1.00 0.52 C ATOM 675 C ASN A 43 -1.123 2.591 0.841 1.00 0.50 C ATOM 676 O ASN A 43 -1.334 1.553 0.218 1.00 0.64 O ATOM 677 CB ASN A 43 -3.476 2.347 1.737 1.00 0.65 C ATOM 678 CG ASN A 43 -3.302 1.078 2.568 1.00 0.96 C ATOM 679 OD1 ASN A 43 -2.350 0.952 3.332 1.00 1.87 O ATOM 680 ND2 ASN A 43 -4.231 0.138 2.464 1.00 0.47 N ATOM 0 H ASN A 43 -3.472 4.490 0.642 1.00 0.39 H new ATOM 0 HA ASN A 43 -1.816 3.315 2.711 1.00 0.52 H new ATOM 0 HB2 ASN A 43 -4.303 2.929 2.143 1.00 0.65 H new ATOM 0 HB3 ASN A 43 -3.749 2.073 0.718 1.00 0.65 H new ATOM 0 HD21 ASN A 43 -4.163 -0.711 3.026 1.00 0.47 H new ATOM 0 HD22 ASN A 43 -5.014 0.264 1.822 1.00 0.47 H new ATOM 687 N ASN A 44 0.028 3.262 0.758 1.00 0.38 N ATOM 688 CA ASN A 44 1.092 2.934 -0.185 1.00 0.34 C ATOM 689 C ASN A 44 2.448 3.219 0.463 1.00 0.35 C ATOM 690 O ASN A 44 3.045 4.277 0.244 1.00 0.63 O ATOM 691 CB ASN A 44 0.888 3.716 -1.491 1.00 0.42 C ATOM 692 CG ASN A 44 1.854 3.266 -2.582 1.00 1.20 C ATOM 693 OD1 ASN A 44 2.865 2.636 -2.307 1.00 2.69 O ATOM 694 ND2 ASN A 44 1.574 3.580 -3.844 1.00 0.97 N ATOM 0 H ASN A 44 0.247 4.060 1.354 1.00 0.38 H new ATOM 0 HA ASN A 44 1.064 1.874 -0.438 1.00 0.34 H new ATOM 0 HB2 ASN A 44 -0.137 3.583 -1.837 1.00 0.42 H new ATOM 0 HB3 ASN A 44 1.025 4.781 -1.302 1.00 0.42 H new ATOM 0 HD21 ASN A 44 2.205 3.295 -4.593 1.00 0.97 H new ATOM 0 HD22 ASN A 44 0.728 4.106 -4.063 1.00 0.97 H new ATOM 701 N PHE A 45 2.933 2.270 1.265 1.00 0.29 N ATOM 702 CA PHE A 45 4.123 2.424 2.090 1.00 0.30 C ATOM 703 C PHE A 45 5.353 1.875 1.374 1.00 0.33 C ATOM 704 O PHE A 45 5.232 1.181 0.361 1.00 0.39 O ATOM 705 CB PHE A 45 3.885 1.746 3.441 1.00 0.30 C ATOM 706 CG PHE A 45 2.618 2.222 4.113 1.00 0.33 C ATOM 707 CD1 PHE A 45 2.572 3.530 4.626 1.00 0.37 C ATOM 708 CD2 PHE A 45 1.478 1.401 4.180 1.00 0.39 C ATOM 709 CE1 PHE A 45 1.391 4.015 5.208 1.00 0.42 C ATOM 710 CE2 PHE A 45 0.321 1.864 4.828 1.00 0.43 C ATOM 711 CZ PHE A 45 0.269 3.179 5.323 1.00 0.39 C ATOM 0 H PHE A 45 2.496 1.353 1.358 1.00 0.29 H new ATOM 0 HA PHE A 45 4.317 3.482 2.268 1.00 0.30 H new ATOM 0 HB2 PHE A 45 3.833 0.667 3.298 1.00 0.30 H new ATOM 0 HB3 PHE A 45 4.735 1.940 4.096 1.00 0.30 H new ATOM 0 HD1 PHE A 45 3.446 4.162 4.572 1.00 0.37 H new ATOM 0 HD2 PHE A 45 1.492 0.417 3.734 1.00 0.39 H new ATOM 0 HE1 PHE A 45 1.345 5.032 5.568 1.00 0.42 H new ATOM 0 HE2 PHE A 45 -0.530 1.209 4.946 1.00 0.43 H new ATOM 0 HZ PHE A 45 -0.633 3.545 5.791 1.00 0.39 H new ATOM 721 N LYS A 46 6.531 2.244 1.873 1.00 0.44 N ATOM 722 CA LYS A 46 7.829 1.755 1.447 1.00 0.52 C ATOM 723 C LYS A 46 8.071 0.394 2.093 1.00 0.52 C ATOM 724 O LYS A 46 8.569 -0.506 1.421 1.00 0.91 O ATOM 725 CB LYS A 46 8.932 2.734 1.874 1.00 0.77 C ATOM 726 CG LYS A 46 8.763 4.147 1.299 1.00 1.55 C ATOM 727 CD LYS A 46 9.646 4.362 0.062 1.00 1.44 C ATOM 728 CE LYS A 46 9.533 5.814 -0.428 1.00 2.68 C ATOM 729 NZ LYS A 46 10.520 6.121 -1.485 1.00 3.46 N ATOM 0 H LYS A 46 6.603 2.929 2.625 1.00 0.44 H new ATOM 0 HA LYS A 46 7.848 1.665 0.361 1.00 0.52 H new ATOM 0 HB2 LYS A 46 8.950 2.794 2.962 1.00 0.77 H new ATOM 0 HB3 LYS A 46 9.898 2.338 1.561 1.00 0.77 H new ATOM 0 HG2 LYS A 46 7.718 4.310 1.034 1.00 1.55 H new ATOM 0 HG3 LYS A 46 9.017 4.884 2.061 1.00 1.55 H new ATOM 0 HD2 LYS A 46 10.684 4.132 0.303 1.00 1.44 H new ATOM 0 HD3 LYS A 46 9.344 3.679 -0.732 1.00 1.44 H new ATOM 0 HE2 LYS A 46 8.527 5.991 -0.809 1.00 2.68 H new ATOM 0 HE3 LYS A 46 9.679 6.493 0.412 1.00 2.68 H new ATOM 0 HZ1 LYS A 46 10.409 7.110 -1.787 1.00 3.46 H new ATOM 0 HZ2 LYS A 46 11.481 5.978 -1.115 1.00 3.46 H new ATOM 0 HZ3 LYS A 46 10.365 5.491 -2.298 1.00 3.46 H new ATOM 743 N SER A 47 7.735 0.228 3.377 1.00 0.36 N ATOM 744 CA SER A 47 7.859 -1.069 4.033 1.00 0.57 C ATOM 745 C SER A 47 6.821 -1.258 5.135 1.00 0.39 C ATOM 746 O SER A 47 6.035 -0.360 5.452 1.00 0.34 O ATOM 747 CB SER A 47 9.293 -1.326 4.530 1.00 0.98 C ATOM 748 OG SER A 47 9.594 -0.604 5.701 1.00 1.17 O ATOM 0 H SER A 47 7.378 0.973 3.975 1.00 0.36 H new ATOM 0 HA SER A 47 7.648 -1.827 3.279 1.00 0.57 H new ATOM 0 HB2 SER A 47 9.423 -2.391 4.720 1.00 0.98 H new ATOM 0 HB3 SER A 47 10.000 -1.053 3.747 1.00 0.98 H new ATOM 0 HG SER A 47 8.912 0.085 5.845 1.00 1.17 H new ATOM 754 N ALA A 48 6.822 -2.457 5.726 1.00 0.39 N ATOM 755 CA ALA A 48 5.973 -2.739 6.866 1.00 0.29 C ATOM 756 C ALA A 48 6.359 -1.876 8.065 1.00 0.29 C ATOM 757 O ALA A 48 5.494 -1.569 8.877 1.00 0.41 O ATOM 758 CB ALA A 48 5.946 -4.231 7.211 1.00 0.37 C ATOM 0 H ALA A 48 7.403 -3.240 5.428 1.00 0.39 H new ATOM 0 HA ALA A 48 4.953 -2.473 6.588 1.00 0.29 H new ATOM 0 HB1 ALA A 48 5.297 -4.394 8.071 1.00 0.37 H new ATOM 0 HB2 ALA A 48 5.567 -4.795 6.359 1.00 0.37 H new ATOM 0 HB3 ALA A 48 6.955 -4.568 7.449 1.00 0.37 H new ATOM 764 N GLU A 49 7.628 -1.466 8.175 1.00 0.43 N ATOM 765 CA GLU A 49 8.059 -0.620 9.278 1.00 0.52 C ATOM 766 C GLU A 49 7.293 0.708 9.247 1.00 0.39 C ATOM 767 O GLU A 49 6.632 1.090 10.215 1.00 0.45 O ATOM 768 CB GLU A 49 9.580 -0.416 9.217 1.00 0.79 C ATOM 769 CG GLU A 49 10.070 0.397 10.424 1.00 1.43 C ATOM 770 CD GLU A 49 11.589 0.478 10.522 1.00 1.61 C ATOM 771 OE1 GLU A 49 12.258 -0.029 9.596 1.00 2.65 O ATOM 772 OE2 GLU A 49 12.047 1.051 11.532 1.00 2.04 O ATOM 0 H GLU A 49 8.366 -1.708 7.514 1.00 0.43 H new ATOM 0 HA GLU A 49 7.833 -1.105 10.228 1.00 0.52 H new ATOM 0 HB2 GLU A 49 10.081 -1.384 9.197 1.00 0.79 H new ATOM 0 HB3 GLU A 49 9.846 0.099 8.294 1.00 0.79 H new ATOM 0 HG2 GLU A 49 9.663 1.406 10.363 1.00 1.43 H new ATOM 0 HG3 GLU A 49 9.678 -0.050 11.337 1.00 1.43 H new ATOM 779 N ASP A 50 7.366 1.406 8.114 1.00 0.33 N ATOM 780 CA ASP A 50 6.705 2.689 7.922 1.00 0.34 C ATOM 781 C ASP A 50 5.191 2.499 7.958 1.00 0.29 C ATOM 782 O ASP A 50 4.499 3.252 8.639 1.00 0.35 O ATOM 783 CB ASP A 50 7.198 3.417 6.658 1.00 0.53 C ATOM 784 CG ASP A 50 7.439 2.528 5.478 1.00 2.23 C ATOM 785 OD1 ASP A 50 8.267 1.612 5.625 1.00 3.60 O ATOM 786 OD2 ASP A 50 6.831 2.763 4.416 1.00 3.32 O ATOM 0 H ASP A 50 7.891 1.091 7.298 1.00 0.33 H new ATOM 0 HA ASP A 50 6.975 3.349 8.746 1.00 0.34 H new ATOM 0 HB2 ASP A 50 6.464 4.174 6.382 1.00 0.53 H new ATOM 0 HB3 ASP A 50 8.123 3.942 6.895 1.00 0.53 H new ATOM 791 N CYS A 51 4.674 1.468 7.282 1.00 0.26 N ATOM 792 CA CYS A 51 3.260 1.110 7.370 1.00 0.29 C ATOM 793 C CYS A 51 2.785 1.005 8.822 1.00 0.36 C ATOM 794 O CYS A 51 1.814 1.658 9.202 1.00 0.45 O ATOM 795 CB CYS A 51 3.014 -0.196 6.627 1.00 0.29 C ATOM 796 SG CYS A 51 1.365 -0.903 6.828 1.00 0.44 S ATOM 0 H CYS A 51 5.219 0.866 6.665 1.00 0.26 H new ATOM 0 HA CYS A 51 2.681 1.906 6.903 1.00 0.29 H new ATOM 0 HB2 CYS A 51 3.192 -0.029 5.565 1.00 0.29 H new ATOM 0 HB3 CYS A 51 3.748 -0.929 6.962 1.00 0.29 H new ATOM 801 N MET A 52 3.472 0.213 9.651 1.00 0.39 N ATOM 802 CA MET A 52 3.162 0.092 11.067 1.00 0.53 C ATOM 803 C MET A 52 3.273 1.444 11.773 1.00 0.54 C ATOM 804 O MET A 52 2.348 1.830 12.483 1.00 0.64 O ATOM 805 CB MET A 52 4.055 -0.963 11.733 1.00 0.62 C ATOM 806 CG MET A 52 3.569 -2.386 11.437 1.00 1.02 C ATOM 807 SD MET A 52 4.475 -3.679 12.321 1.00 2.39 S ATOM 808 CE MET A 52 3.500 -5.127 11.858 1.00 2.29 C ATOM 0 H MET A 52 4.260 -0.361 9.352 1.00 0.39 H new ATOM 0 HA MET A 52 2.128 -0.241 11.160 1.00 0.53 H new ATOM 0 HB2 MET A 52 5.080 -0.848 11.380 1.00 0.62 H new ATOM 0 HB3 MET A 52 4.069 -0.800 12.811 1.00 0.62 H new ATOM 0 HG2 MET A 52 2.512 -2.458 11.694 1.00 1.02 H new ATOM 0 HG3 MET A 52 3.649 -2.570 10.366 1.00 1.02 H new ATOM 0 HE1 MET A 52 3.926 -6.016 12.322 1.00 2.29 H new ATOM 0 HE2 MET A 52 2.472 -4.997 12.198 1.00 2.29 H new ATOM 0 HE3 MET A 52 3.512 -5.242 10.774 1.00 2.29 H new ATOM 818 N ARG A 53 4.372 2.179 11.578 1.00 0.49 N ATOM 819 CA ARG A 53 4.520 3.516 12.150 1.00 0.52 C ATOM 820 C ARG A 53 3.315 4.411 11.830 1.00 0.52 C ATOM 821 O ARG A 53 2.839 5.125 12.709 1.00 0.64 O ATOM 822 CB ARG A 53 5.840 4.151 11.691 1.00 0.57 C ATOM 823 CG ARG A 53 7.019 3.707 12.574 1.00 1.30 C ATOM 824 CD ARG A 53 7.464 4.848 13.499 1.00 1.78 C ATOM 825 NE ARG A 53 8.153 5.897 12.729 1.00 2.30 N ATOM 826 CZ ARG A 53 8.588 7.071 13.217 1.00 3.34 C ATOM 827 NH1 ARG A 53 8.334 7.403 14.487 1.00 3.57 N ATOM 828 NH2 ARG A 53 9.277 7.905 12.429 1.00 4.55 N ATOM 0 H ARG A 53 5.172 1.868 11.027 1.00 0.49 H new ATOM 0 HA ARG A 53 4.552 3.417 13.235 1.00 0.52 H new ATOM 0 HB2 ARG A 53 6.036 3.875 10.655 1.00 0.57 H new ATOM 0 HB3 ARG A 53 5.752 5.237 11.720 1.00 0.57 H new ATOM 0 HG2 ARG A 53 6.728 2.842 13.170 1.00 1.30 H new ATOM 0 HG3 ARG A 53 7.853 3.395 11.946 1.00 1.30 H new ATOM 0 HD2 ARG A 53 6.597 5.271 14.007 1.00 1.78 H new ATOM 0 HD3 ARG A 53 8.128 4.460 14.271 1.00 1.78 H new ATOM 0 HE ARG A 53 8.314 5.717 11.738 1.00 2.30 H new ATOM 0 HH11 ARG A 53 7.810 6.765 15.086 1.00 3.57 H new ATOM 0 HH12 ARG A 53 8.664 8.294 14.857 1.00 3.57 H new ATOM 0 HH21 ARG A 53 9.471 7.649 11.461 1.00 4.55 H new ATOM 0 HH22 ARG A 53 9.608 8.797 12.797 1.00 4.55 H new ATOM 842 N THR A 54 2.808 4.379 10.596 1.00 0.43 N ATOM 843 CA THR A 54 1.598 5.108 10.239 1.00 0.52 C ATOM 844 C THR A 54 0.361 4.531 10.936 1.00 0.66 C ATOM 845 O THR A 54 -0.445 5.273 11.493 1.00 0.81 O ATOM 846 CB THR A 54 1.421 5.099 8.710 1.00 0.57 C ATOM 847 OG1 THR A 54 2.533 5.718 8.098 1.00 0.56 O ATOM 848 CG2 THR A 54 0.150 5.840 8.280 1.00 0.70 C ATOM 0 H THR A 54 3.222 3.852 9.827 1.00 0.43 H new ATOM 0 HA THR A 54 1.705 6.137 10.581 1.00 0.52 H new ATOM 0 HB THR A 54 1.339 4.058 8.396 1.00 0.57 H new ATOM 0 HG1 THR A 54 3.311 5.125 8.158 1.00 0.56 H new ATOM 0 HG21 THR A 54 0.062 5.811 7.194 1.00 0.70 H new ATOM 0 HG22 THR A 54 -0.720 5.360 8.728 1.00 0.70 H new ATOM 0 HG23 THR A 54 0.203 6.877 8.612 1.00 0.70 H new ATOM 856 N CYS A 55 0.145 3.221 10.798 1.00 0.67 N ATOM 857 CA CYS A 55 -1.187 2.627 10.872 1.00 0.68 C ATOM 858 C CYS A 55 -1.409 1.762 12.111 1.00 0.97 C ATOM 859 O CYS A 55 -2.549 1.568 12.538 1.00 1.68 O ATOM 860 CB CYS A 55 -1.411 1.792 9.615 1.00 0.98 C ATOM 861 SG CYS A 55 -3.148 1.403 9.355 1.00 1.57 S ATOM 0 H CYS A 55 0.890 2.544 10.632 1.00 0.67 H new ATOM 0 HA CYS A 55 -1.904 3.445 10.945 1.00 0.68 H new ATOM 0 HB2 CYS A 55 -1.028 2.333 8.749 1.00 0.98 H new ATOM 0 HB3 CYS A 55 -0.841 0.866 9.690 1.00 0.98 H new