USER MOD reduce.3.24.130724 H: found=0, std=0, add=379, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 377 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 5 GLN : amide:sc= 0.152 X(o=0.1,f=-0.16) USER MOD Set 1.2: A 37 ASN : amide:sc= 0.111 X(o=0.1,f=-0.16) USER MOD Set 1.3: A 48 TYR OH : rot 180:sc= -0.162 USER MOD Set 2.1: A 33 HIS : no HE2:sc= -0.16 K(o=0.49,f=-0.27) USER MOD Set 2.2: A 35 SER OG : rot -128:sc= 0.647 USER MOD Set 3.1: A 17 ASN : amide:sc= 0 K(o=-0.9,f=-3.6!) USER MOD Set 3.2: A 19 ASN : amide:sc= -0.899 K(o=-0.9,f=-8.2!) USER MOD Set 4.1: A 10 THR OG1 : rot 60:sc= 0.739 USER MOD Set 4.2: A 24 GLN : amide:sc= 0.883 K(o=1.6,f=0.85) USER MOD Single : A 1 GLN : amide:sc= -0.709 K(o=-0.71,f=-0.12) USER MOD Single : A 1 GLN N :NH3+ -170:sc= -0.013 (180deg=-0.141) USER MOD Single : A 2 LYS NZ :NH3+ 173:sc=-0.00662 (180deg=-0.106) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0048 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.873 K(o=0.87,f=-4.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0037 X(o=-0.0037,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.39) USER MOD Single : A 44 LYS NZ :NH3+ -167:sc=-0.00705 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 9.241 -5.385 -11.131 1.00 0.00 N ATOM 2 CA GLN A 1 8.803 -5.456 -9.744 1.00 0.00 C ATOM 3 C GLN A 1 7.302 -5.595 -9.720 1.00 0.00 C ATOM 4 O GLN A 1 6.587 -4.728 -10.228 1.00 0.00 O ATOM 5 CB GLN A 1 9.224 -4.199 -8.963 1.00 0.00 C ATOM 6 CG GLN A 1 10.729 -3.982 -8.880 1.00 0.00 C ATOM 7 CD GLN A 1 11.104 -2.702 -8.158 1.00 0.00 C ATOM 8 OE1 GLN A 1 11.223 -1.648 -8.769 1.00 0.00 O ATOM 9 NE2 GLN A 1 11.306 -2.778 -6.871 1.00 0.00 N ATOM 0 H1 GLN A 1 10.278 -5.460 -11.172 1.00 0.00 H new ATOM 0 H2 GLN A 1 8.816 -6.167 -11.670 1.00 0.00 H new ATOM 0 H3 GLN A 1 8.943 -4.478 -11.543 1.00 0.00 H new ATOM 0 HA GLN A 1 9.272 -6.317 -9.267 1.00 0.00 H new ATOM 0 HB2 GLN A 1 8.769 -3.326 -9.431 1.00 0.00 H new ATOM 0 HB3 GLN A 1 8.823 -4.264 -7.952 1.00 0.00 H new ATOM 0 HG2 GLN A 1 11.185 -4.829 -8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 1 11.143 -3.959 -9.888 1.00 0.00 H new ATOM 0 HE21 GLN A 1 11.199 -3.671 -6.390 1.00 0.00 H new ATOM 0 HE22 GLN A 1 11.571 -1.944 -6.346 1.00 0.00 H new ATOM 20 N LYS A 2 6.829 -6.680 -9.157 1.00 0.00 N ATOM 21 CA LYS A 2 5.411 -6.937 -9.061 1.00 0.00 C ATOM 22 C LYS A 2 4.857 -6.211 -7.850 1.00 0.00 C ATOM 23 O LYS A 2 5.559 -6.025 -6.871 1.00 0.00 O ATOM 24 CB LYS A 2 5.154 -8.449 -8.927 1.00 0.00 C ATOM 25 CG LYS A 2 3.688 -8.826 -8.745 1.00 0.00 C ATOM 26 CD LYS A 2 3.519 -10.303 -8.461 1.00 0.00 C ATOM 27 CE LYS A 2 2.065 -10.650 -8.171 1.00 0.00 C ATOM 28 NZ LYS A 2 1.172 -10.361 -9.321 1.00 0.00 N ATOM 0 H LYS A 2 7.415 -7.410 -8.752 1.00 0.00 H new ATOM 0 HA LYS A 2 4.916 -6.578 -9.963 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.538 -8.950 -9.816 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.722 -8.828 -8.077 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.263 -8.247 -7.925 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.131 -8.562 -9.644 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.869 -10.882 -9.316 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.139 -10.585 -7.610 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.991 -11.707 -7.914 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.727 -10.086 -7.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.218 -10.722 -9.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.127 -9.334 -9.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.544 -10.824 -10.174 1.00 0.00 H new ATOM 42 N LEU A 3 3.641 -5.776 -7.927 1.00 0.00 N ATOM 43 CA LEU A 3 3.006 -5.142 -6.810 1.00 0.00 C ATOM 44 C LEU A 3 2.232 -6.167 -6.008 1.00 0.00 C ATOM 45 O LEU A 3 1.140 -6.588 -6.391 1.00 0.00 O ATOM 46 CB LEU A 3 2.080 -4.030 -7.271 1.00 0.00 C ATOM 47 CG LEU A 3 2.730 -2.860 -8.011 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.685 -1.825 -8.395 1.00 0.00 C ATOM 49 CD2 LEU A 3 3.824 -2.224 -7.163 1.00 0.00 C ATOM 0 H LEU A 3 3.059 -5.848 -8.761 1.00 0.00 H new ATOM 0 HA LEU A 3 3.778 -4.701 -6.179 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.322 -4.466 -7.922 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.561 -3.635 -6.398 1.00 0.00 H new ATOM 0 HG LEU A 3 3.186 -3.246 -8.923 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.166 -1.000 -8.921 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.940 -2.284 -9.045 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.199 -1.448 -7.495 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.272 -1.394 -7.710 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.394 -1.855 -6.232 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.590 -2.967 -6.940 1.00 0.00 H new ATOM 61 N CYS A 4 2.815 -6.599 -4.946 1.00 0.00 N ATOM 62 CA CYS A 4 2.191 -7.559 -4.068 1.00 0.00 C ATOM 63 C CYS A 4 1.393 -6.804 -3.022 1.00 0.00 C ATOM 64 O CYS A 4 1.957 -6.002 -2.250 1.00 0.00 O ATOM 65 CB CYS A 4 3.246 -8.438 -3.412 1.00 0.00 C ATOM 66 SG CYS A 4 4.341 -9.285 -4.593 1.00 0.00 S ATOM 0 H CYS A 4 3.745 -6.302 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 4 1.526 -8.209 -4.636 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.852 -7.825 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.749 -9.185 -2.793 1.00 0.00 H new ATOM 71 N GLN A 5 0.099 -7.024 -3.000 1.00 0.00 N ATOM 72 CA GLN A 5 -0.767 -6.260 -2.141 1.00 0.00 C ATOM 73 C GLN A 5 -0.806 -6.771 -0.685 1.00 0.00 C ATOM 74 O GLN A 5 -0.830 -7.980 -0.415 1.00 0.00 O ATOM 75 CB GLN A 5 -2.177 -6.121 -2.734 1.00 0.00 C ATOM 76 CG GLN A 5 -2.969 -7.415 -2.881 1.00 0.00 C ATOM 77 CD GLN A 5 -4.437 -7.177 -3.241 1.00 0.00 C ATOM 78 OE1 GLN A 5 -5.308 -7.974 -2.882 1.00 0.00 O ATOM 79 NE2 GLN A 5 -4.734 -6.081 -3.903 1.00 0.00 N ATOM 0 H GLN A 5 -0.375 -7.726 -3.568 1.00 0.00 H new ATOM 0 HA GLN A 5 -0.326 -5.264 -2.090 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.748 -5.438 -2.106 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.093 -5.656 -3.716 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -2.507 -8.032 -3.651 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.915 -7.976 -1.948 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.993 -5.440 -4.187 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.705 -5.871 -4.133 1.00 0.00 H new ATOM 88 N ARG A 6 -0.793 -5.831 0.225 1.00 0.00 N ATOM 89 CA ARG A 6 -0.861 -6.053 1.654 1.00 0.00 C ATOM 90 C ARG A 6 -1.887 -5.091 2.234 1.00 0.00 C ATOM 91 O ARG A 6 -1.736 -3.884 2.093 1.00 0.00 O ATOM 92 CB ARG A 6 0.484 -5.768 2.339 1.00 0.00 C ATOM 93 CG ARG A 6 0.365 -5.823 3.860 1.00 0.00 C ATOM 94 CD ARG A 6 1.597 -5.342 4.586 1.00 0.00 C ATOM 95 NE ARG A 6 2.772 -6.171 4.344 1.00 0.00 N ATOM 96 CZ ARG A 6 3.993 -5.876 4.789 1.00 0.00 C ATOM 97 NH1 ARG A 6 4.214 -4.726 5.426 1.00 0.00 N ATOM 98 NH2 ARG A 6 4.997 -6.716 4.567 1.00 0.00 N ATOM 0 H ARG A 6 -0.732 -4.842 -0.018 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.128 -7.096 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 6 1.224 -6.495 2.005 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.845 -4.785 2.037 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -0.487 -5.218 4.170 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.155 -6.849 4.162 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.814 -4.319 4.280 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.393 -5.318 5.656 1.00 0.00 H new ATOM 0 HE ARG A 6 2.652 -7.027 3.802 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.448 -4.069 5.574 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.150 -4.503 5.766 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.832 -7.584 4.057 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.933 -6.493 4.906 1.00 0.00 H new ATOM 112 N PRO A 7 -2.956 -5.589 2.836 1.00 0.00 N ATOM 113 CA PRO A 7 -3.964 -4.731 3.438 1.00 0.00 C ATOM 114 C PRO A 7 -3.522 -4.137 4.781 1.00 0.00 C ATOM 115 O PRO A 7 -3.358 -2.930 4.917 1.00 0.00 O ATOM 116 CB PRO A 7 -5.171 -5.658 3.653 1.00 0.00 C ATOM 117 CG PRO A 7 -4.792 -6.973 3.060 1.00 0.00 C ATOM 118 CD PRO A 7 -3.302 -7.000 2.948 1.00 0.00 C ATOM 0 HA PRO A 7 -4.173 -3.874 2.798 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.400 -5.760 4.714 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.062 -5.256 3.172 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.145 -7.792 3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.253 -7.099 2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -2.840 -7.461 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.973 -7.567 2.077 1.00 0.00 H new ATOM 126 N SER A 8 -3.310 -4.984 5.758 1.00 0.00 N ATOM 127 CA SER A 8 -3.049 -4.519 7.082 1.00 0.00 C ATOM 128 C SER A 8 -1.578 -4.267 7.360 1.00 0.00 C ATOM 129 O SER A 8 -0.715 -5.122 7.124 1.00 0.00 O ATOM 130 CB SER A 8 -3.688 -5.457 8.102 1.00 0.00 C ATOM 131 OG SER A 8 -3.370 -6.831 7.834 1.00 0.00 O ATOM 0 H SER A 8 -3.315 -5.999 5.653 1.00 0.00 H new ATOM 0 HA SER A 8 -3.514 -3.538 7.178 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.346 -5.193 9.103 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.770 -5.325 8.090 1.00 0.00 H new ATOM 0 HG SER A 8 -3.794 -7.402 8.508 1.00 0.00 H new ATOM 137 N GLY A 9 -1.328 -3.089 7.848 1.00 0.00 N ATOM 138 CA GLY A 9 -0.022 -2.650 8.225 1.00 0.00 C ATOM 139 C GLY A 9 -0.153 -1.266 8.782 1.00 0.00 C ATOM 140 O GLY A 9 -0.096 -1.053 10.004 1.00 0.00 O ATOM 0 H GLY A 9 -2.052 -2.386 7.999 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.409 -3.322 8.967 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.647 -2.655 7.364 1.00 0.00 H new ATOM 144 N THR A 10 -0.341 -0.329 7.911 1.00 0.00 N ATOM 145 CA THR A 10 -0.656 1.014 8.306 1.00 0.00 C ATOM 146 C THR A 10 -2.146 1.281 8.068 1.00 0.00 C ATOM 147 O THR A 10 -2.807 1.955 8.870 1.00 0.00 O ATOM 148 CB THR A 10 0.241 2.082 7.605 1.00 0.00 C ATOM 149 OG1 THR A 10 -0.108 3.405 8.051 1.00 0.00 O ATOM 150 CG2 THR A 10 0.147 2.010 6.090 1.00 0.00 C ATOM 0 H THR A 10 -0.281 -0.469 6.902 1.00 0.00 H new ATOM 0 HA THR A 10 -0.440 1.108 9.370 1.00 0.00 H new ATOM 0 HB THR A 10 1.271 1.862 7.884 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.020 3.468 9.021 1.00 0.00 H new ATOM 0 HG21 THR A 10 0.789 2.773 5.649 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.469 1.025 5.752 1.00 0.00 H new ATOM 0 HG23 THR A 10 -0.884 2.181 5.781 1.00 0.00 H new ATOM 158 N TRP A 11 -2.673 0.725 6.989 1.00 0.00 N ATOM 159 CA TRP A 11 -4.089 0.838 6.667 1.00 0.00 C ATOM 160 C TRP A 11 -4.948 0.085 7.668 1.00 0.00 C ATOM 161 O TRP A 11 -4.615 -1.035 8.082 1.00 0.00 O ATOM 162 CB TRP A 11 -4.389 0.328 5.236 1.00 0.00 C ATOM 163 CG TRP A 11 -5.876 0.157 4.941 1.00 0.00 C ATOM 164 CD1 TRP A 11 -6.755 1.108 4.519 1.00 0.00 C ATOM 165 CD2 TRP A 11 -6.642 -1.056 5.067 1.00 0.00 C ATOM 166 NE1 TRP A 11 -8.019 0.559 4.382 1.00 0.00 N ATOM 167 CE2 TRP A 11 -7.962 -0.765 4.707 1.00 0.00 C ATOM 168 CE3 TRP A 11 -6.327 -2.355 5.451 1.00 0.00 C ATOM 169 CZ2 TRP A 11 -8.961 -1.727 4.721 1.00 0.00 C ATOM 170 CZ3 TRP A 11 -7.316 -3.310 5.461 1.00 0.00 C ATOM 171 CH2 TRP A 11 -8.618 -2.992 5.098 1.00 0.00 C ATOM 0 H TRP A 11 -2.134 0.184 6.313 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.339 1.898 6.719 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.963 1.026 4.515 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -3.887 -0.628 5.089 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.503 2.139 4.320 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -8.856 1.062 4.087 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.318 -2.611 5.738 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -9.976 -1.483 4.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.077 -4.321 5.755 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -9.375 -3.762 5.115 1.00 0.00 H new ATOM 182 N SER A 12 -6.013 0.721 8.085 1.00 0.00 N ATOM 183 CA SER A 12 -7.012 0.105 8.888 1.00 0.00 C ATOM 184 C SER A 12 -8.315 0.875 8.693 1.00 0.00 C ATOM 185 O SER A 12 -8.560 1.883 9.361 1.00 0.00 O ATOM 186 CB SER A 12 -6.589 0.070 10.367 1.00 0.00 C ATOM 187 OG SER A 12 -7.522 -0.633 11.180 1.00 0.00 O ATOM 0 H SER A 12 -6.204 1.699 7.866 1.00 0.00 H new ATOM 0 HA SER A 12 -7.152 -0.932 8.583 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.610 -0.401 10.451 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.485 1.090 10.737 1.00 0.00 H new ATOM 0 HG SER A 12 -7.212 -0.631 12.110 1.00 0.00 H new ATOM 193 N GLY A 13 -9.093 0.452 7.705 1.00 0.00 N ATOM 194 CA GLY A 13 -10.376 1.072 7.421 1.00 0.00 C ATOM 195 C GLY A 13 -10.248 2.488 6.898 1.00 0.00 C ATOM 196 O GLY A 13 -11.097 3.336 7.177 1.00 0.00 O ATOM 0 H GLY A 13 -8.854 -0.322 7.085 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -10.911 0.467 6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.978 1.079 8.329 1.00 0.00 H new ATOM 200 N VAL A 14 -9.208 2.748 6.135 1.00 0.00 N ATOM 201 CA VAL A 14 -8.968 4.083 5.626 1.00 0.00 C ATOM 202 C VAL A 14 -8.991 4.093 4.097 1.00 0.00 C ATOM 203 O VAL A 14 -8.058 3.639 3.446 1.00 0.00 O ATOM 204 CB VAL A 14 -7.617 4.673 6.139 1.00 0.00 C ATOM 205 CG1 VAL A 14 -7.418 6.095 5.638 1.00 0.00 C ATOM 206 CG2 VAL A 14 -7.553 4.644 7.659 1.00 0.00 C ATOM 0 H VAL A 14 -8.515 2.054 5.853 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.773 4.714 6.002 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.815 4.050 5.744 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.469 6.482 6.010 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -7.409 6.099 4.548 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.232 6.724 5.997 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.602 5.060 7.991 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.371 5.236 8.069 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -7.640 3.615 8.007 1.00 0.00 H new ATOM 216 N CYS A 15 -10.070 4.550 3.544 1.00 0.00 N ATOM 217 CA CYS A 15 -10.198 4.689 2.116 1.00 0.00 C ATOM 218 C CYS A 15 -10.927 5.973 1.797 1.00 0.00 C ATOM 219 O CYS A 15 -12.158 5.993 1.616 1.00 0.00 O ATOM 220 CB CYS A 15 -10.890 3.466 1.464 1.00 0.00 C ATOM 221 SG CYS A 15 -11.204 3.607 -0.344 1.00 0.00 S ATOM 0 H CYS A 15 -10.895 4.841 4.068 1.00 0.00 H new ATOM 0 HA CYS A 15 -9.197 4.732 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.274 2.584 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.841 3.296 1.969 1.00 0.00 H new ATOM 226 N GLY A 16 -10.196 7.055 1.839 1.00 0.00 N ATOM 227 CA GLY A 16 -10.746 8.324 1.493 1.00 0.00 C ATOM 228 C GLY A 16 -10.177 8.761 0.193 1.00 0.00 C ATOM 229 O GLY A 16 -10.893 8.910 -0.799 1.00 0.00 O ATOM 0 H GLY A 16 -9.213 7.075 2.112 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -11.832 8.257 1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.519 9.056 2.268 1.00 0.00 H new ATOM 233 N ASN A 17 -8.881 8.913 0.180 1.00 0.00 N ATOM 234 CA ASN A 17 -8.149 9.290 -1.000 1.00 0.00 C ATOM 235 C ASN A 17 -7.119 8.245 -1.274 1.00 0.00 C ATOM 236 O ASN A 17 -6.388 7.834 -0.364 1.00 0.00 O ATOM 237 CB ASN A 17 -7.448 10.646 -0.851 1.00 0.00 C ATOM 238 CG ASN A 17 -8.361 11.850 -0.861 1.00 0.00 C ATOM 239 OD1 ASN A 17 -9.512 11.796 -0.450 1.00 0.00 O ATOM 240 ND2 ASN A 17 -7.848 12.944 -1.334 1.00 0.00 N ATOM 0 H ASN A 17 -8.293 8.776 1.002 1.00 0.00 H new ATOM 0 HA ASN A 17 -8.862 9.377 -1.820 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.886 10.645 0.083 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.724 10.753 -1.659 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -8.408 13.795 -1.372 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -6.884 12.953 -1.668 1.00 0.00 H new ATOM 247 N ASN A 18 -7.047 7.823 -2.512 1.00 0.00 N ATOM 248 CA ASN A 18 -6.099 6.802 -2.933 1.00 0.00 C ATOM 249 C ASN A 18 -4.693 7.306 -2.756 1.00 0.00 C ATOM 250 O ASN A 18 -3.859 6.621 -2.221 1.00 0.00 O ATOM 251 CB ASN A 18 -6.319 6.378 -4.394 1.00 0.00 C ATOM 252 CG ASN A 18 -7.667 5.727 -4.646 1.00 0.00 C ATOM 253 OD1 ASN A 18 -7.821 4.508 -4.512 1.00 0.00 O ATOM 254 ND2 ASN A 18 -8.639 6.511 -5.047 1.00 0.00 N ATOM 0 H ASN A 18 -7.642 8.174 -3.263 1.00 0.00 H new ATOM 0 HA ASN A 18 -6.261 5.925 -2.306 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.223 7.254 -5.035 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.531 5.683 -4.684 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.556 6.119 -5.259 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -8.478 7.513 -5.147 1.00 0.00 H new ATOM 261 N ASN A 19 -4.458 8.537 -3.175 1.00 0.00 N ATOM 262 CA ASN A 19 -3.138 9.165 -3.048 1.00 0.00 C ATOM 263 C ASN A 19 -2.712 9.347 -1.591 1.00 0.00 C ATOM 264 O ASN A 19 -1.538 9.205 -1.257 1.00 0.00 O ATOM 265 CB ASN A 19 -3.051 10.498 -3.835 1.00 0.00 C ATOM 266 CG ASN A 19 -4.164 11.513 -3.530 1.00 0.00 C ATOM 267 OD1 ASN A 19 -4.709 11.575 -2.432 1.00 0.00 O ATOM 268 ND2 ASN A 19 -4.522 12.292 -4.515 1.00 0.00 N ATOM 0 H ASN A 19 -5.164 9.131 -3.610 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.428 8.472 -3.499 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.089 10.964 -3.623 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.069 10.273 -4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.271 12.972 -4.381 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.053 12.221 -5.418 1.00 0.00 H new ATOM 275 N ALA A 20 -3.673 9.600 -0.731 1.00 0.00 N ATOM 276 CA ALA A 20 -3.417 9.818 0.679 1.00 0.00 C ATOM 277 C ALA A 20 -3.001 8.530 1.364 1.00 0.00 C ATOM 278 O ALA A 20 -2.010 8.507 2.109 1.00 0.00 O ATOM 279 CB ALA A 20 -4.639 10.419 1.353 1.00 0.00 C ATOM 0 H ALA A 20 -4.658 9.661 -0.989 1.00 0.00 H new ATOM 0 HA ALA A 20 -2.591 10.524 0.770 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.430 10.576 2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.880 11.373 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.484 9.739 1.247 1.00 0.00 H new ATOM 285 N CYS A 21 -3.723 7.454 1.106 1.00 0.00 N ATOM 286 CA CYS A 21 -3.381 6.189 1.718 1.00 0.00 C ATOM 287 C CYS A 21 -2.164 5.568 1.024 1.00 0.00 C ATOM 288 O CYS A 21 -1.388 4.864 1.644 1.00 0.00 O ATOM 289 CB CYS A 21 -4.580 5.238 1.777 1.00 0.00 C ATOM 290 SG CYS A 21 -5.285 4.783 0.170 1.00 0.00 S ATOM 0 H CYS A 21 -4.534 7.432 0.488 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.102 6.377 2.755 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -4.276 4.327 2.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.361 5.701 2.380 1.00 0.00 H new ATOM 295 N LYS A 22 -1.994 5.882 -0.263 1.00 0.00 N ATOM 296 CA LYS A 22 -0.814 5.498 -1.043 1.00 0.00 C ATOM 297 C LYS A 22 0.417 6.022 -0.329 1.00 0.00 C ATOM 298 O LYS A 22 1.315 5.250 0.073 1.00 0.00 O ATOM 299 CB LYS A 22 -0.918 6.156 -2.420 1.00 0.00 C ATOM 300 CG LYS A 22 0.126 5.756 -3.446 1.00 0.00 C ATOM 301 CD LYS A 22 -0.121 6.464 -4.786 1.00 0.00 C ATOM 302 CE LYS A 22 -1.504 6.162 -5.359 1.00 0.00 C ATOM 303 NZ LYS A 22 -1.742 6.874 -6.626 1.00 0.00 N ATOM 0 H LYS A 22 -2.679 6.416 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 22 -0.750 4.415 -1.150 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.902 5.932 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.867 7.236 -2.286 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.120 6.007 -3.076 1.00 0.00 H new ATOM 0 HG3 LYS A 22 0.103 4.676 -3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -0.014 7.540 -4.650 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.641 6.156 -5.502 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -1.603 5.089 -5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.267 6.446 -4.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -2.691 6.642 -6.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.673 7.899 -6.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.030 6.584 -7.326 1.00 0.00 H new ATOM 317 N ASN A 23 0.411 7.335 -0.108 1.00 0.00 N ATOM 318 CA ASN A 23 1.462 8.024 0.585 1.00 0.00 C ATOM 319 C ASN A 23 1.625 7.453 1.982 1.00 0.00 C ATOM 320 O ASN A 23 2.734 7.227 2.431 1.00 0.00 O ATOM 321 CB ASN A 23 1.150 9.527 0.623 1.00 0.00 C ATOM 322 CG ASN A 23 2.109 10.331 1.470 1.00 0.00 C ATOM 323 OD1 ASN A 23 3.168 10.765 1.008 1.00 0.00 O ATOM 324 ND2 ASN A 23 1.732 10.587 2.685 1.00 0.00 N ATOM 0 H ASN A 23 -0.344 7.947 -0.417 1.00 0.00 H new ATOM 0 HA ASN A 23 2.406 7.884 0.058 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.165 9.917 -0.395 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.138 9.668 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 23 2.317 11.163 3.290 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.850 10.212 3.035 1.00 0.00 H new ATOM 331 N GLN A 24 0.505 7.162 2.630 1.00 0.00 N ATOM 332 CA GLN A 24 0.505 6.582 3.961 1.00 0.00 C ATOM 333 C GLN A 24 1.234 5.235 3.970 1.00 0.00 C ATOM 334 O GLN A 24 2.007 4.961 4.865 1.00 0.00 O ATOM 335 CB GLN A 24 -0.921 6.410 4.481 1.00 0.00 C ATOM 336 CG GLN A 24 -0.987 5.904 5.903 1.00 0.00 C ATOM 337 CD GLN A 24 -2.395 5.700 6.402 1.00 0.00 C ATOM 338 OE1 GLN A 24 -3.346 6.392 5.992 1.00 0.00 O ATOM 339 NE2 GLN A 24 -2.546 4.770 7.294 1.00 0.00 N ATOM 0 H GLN A 24 -0.426 7.322 2.246 1.00 0.00 H new ATOM 0 HA GLN A 24 1.035 7.268 4.622 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.439 7.367 4.420 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.455 5.716 3.832 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -0.445 4.960 5.970 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -0.477 6.612 6.557 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.741 4.225 7.604 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.469 4.584 7.686 1.00 0.00 H new ATOM 348 N CYS A 25 1.026 4.424 2.953 1.00 0.00 N ATOM 349 CA CYS A 25 1.677 3.134 2.891 1.00 0.00 C ATOM 350 C CYS A 25 3.176 3.342 2.767 1.00 0.00 C ATOM 351 O CYS A 25 3.968 2.918 3.639 1.00 0.00 O ATOM 352 CB CYS A 25 1.145 2.300 1.713 1.00 0.00 C ATOM 353 SG CYS A 25 -0.620 1.861 1.807 1.00 0.00 S ATOM 0 H CYS A 25 0.415 4.634 2.164 1.00 0.00 H new ATOM 0 HA CYS A 25 1.460 2.581 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.316 2.854 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.728 1.382 1.646 1.00 0.00 H new ATOM 358 N ILE A 26 3.540 4.105 1.753 1.00 0.00 N ATOM 359 CA ILE A 26 4.926 4.396 1.402 1.00 0.00 C ATOM 360 C ILE A 26 5.674 5.023 2.580 1.00 0.00 C ATOM 361 O ILE A 26 6.801 4.661 2.874 1.00 0.00 O ATOM 362 CB ILE A 26 4.951 5.368 0.204 1.00 0.00 C ATOM 363 CG1 ILE A 26 4.187 4.760 -0.965 1.00 0.00 C ATOM 364 CG2 ILE A 26 6.384 5.677 -0.214 1.00 0.00 C ATOM 365 CD1 ILE A 26 3.799 5.760 -2.011 1.00 0.00 C ATOM 0 H ILE A 26 2.866 4.553 1.132 1.00 0.00 H new ATOM 0 HA ILE A 26 5.421 3.461 1.141 1.00 0.00 H new ATOM 0 HB ILE A 26 4.474 6.301 0.504 1.00 0.00 H new ATOM 0 HG12 ILE A 26 4.799 3.984 -1.425 1.00 0.00 H new ATOM 0 HG13 ILE A 26 3.288 4.274 -0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.376 6.364 -1.060 1.00 0.00 H new ATOM 0 HG22 ILE A 26 6.916 6.135 0.620 1.00 0.00 H new ATOM 0 HG23 ILE A 26 6.886 4.753 -0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 26 3.259 5.257 -2.813 1.00 0.00 H new ATOM 0 HD12 ILE A 26 3.160 6.523 -1.566 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.696 6.229 -2.416 1.00 0.00 H new ATOM 377 N ARG A 27 5.021 5.916 3.268 1.00 0.00 N ATOM 378 CA ARG A 27 5.643 6.615 4.362 1.00 0.00 C ATOM 379 C ARG A 27 5.622 5.827 5.673 1.00 0.00 C ATOM 380 O ARG A 27 6.379 6.147 6.594 1.00 0.00 O ATOM 381 CB ARG A 27 5.024 8.003 4.552 1.00 0.00 C ATOM 382 CG ARG A 27 5.202 8.949 3.357 1.00 0.00 C ATOM 383 CD ARG A 27 6.668 9.148 3.003 1.00 0.00 C ATOM 384 NE ARG A 27 7.437 9.635 4.147 1.00 0.00 N ATOM 385 CZ ARG A 27 8.753 9.524 4.297 1.00 0.00 C ATOM 386 NH1 ARG A 27 9.515 9.113 3.289 1.00 0.00 N ATOM 387 NH2 ARG A 27 9.306 9.879 5.442 1.00 0.00 N ATOM 0 H ARG A 27 4.052 6.180 3.091 1.00 0.00 H new ATOM 0 HA ARG A 27 6.692 6.732 4.089 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.959 7.887 4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 27 5.466 8.466 5.434 1.00 0.00 H new ATOM 0 HG2 ARG A 27 4.672 8.547 2.494 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.750 9.914 3.588 1.00 0.00 H new ATOM 0 HD2 ARG A 27 7.090 8.205 2.655 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.751 9.857 2.180 1.00 0.00 H new ATOM 0 HE ARG A 27 6.920 10.099 4.893 1.00 0.00 H new ATOM 0 HH11 ARG A 27 9.091 8.880 2.391 1.00 0.00 H new ATOM 0 HH12 ARG A 27 10.524 9.031 3.413 1.00 0.00 H new ATOM 0 HH21 ARG A 27 8.724 10.234 6.201 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.315 9.798 5.568 1.00 0.00 H new ATOM 401 N LEU A 28 4.782 4.806 5.784 1.00 0.00 N ATOM 402 CA LEU A 28 4.712 4.068 7.037 1.00 0.00 C ATOM 403 C LEU A 28 5.347 2.712 6.958 1.00 0.00 C ATOM 404 O LEU A 28 6.293 2.410 7.691 1.00 0.00 O ATOM 405 CB LEU A 28 3.284 3.971 7.597 1.00 0.00 C ATOM 406 CG LEU A 28 2.762 5.180 8.389 1.00 0.00 C ATOM 407 CD1 LEU A 28 3.667 5.474 9.567 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.577 6.421 7.529 1.00 0.00 C ATOM 0 H LEU A 28 4.158 4.478 5.047 1.00 0.00 H new ATOM 0 HA LEU A 28 5.299 4.658 7.741 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.605 3.793 6.763 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.232 3.095 8.243 1.00 0.00 H new ATOM 0 HG LEU A 28 1.772 4.909 8.756 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.282 6.333 10.116 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.699 4.607 10.226 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.672 5.694 9.208 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.207 7.239 8.146 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.533 6.703 7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.859 6.211 6.736 1.00 0.00 H new ATOM 420 N GLU A 29 4.854 1.887 6.093 1.00 0.00 N ATOM 421 CA GLU A 29 5.392 0.565 5.987 1.00 0.00 C ATOM 422 C GLU A 29 6.256 0.405 4.767 1.00 0.00 C ATOM 423 O GLU A 29 6.799 -0.663 4.512 1.00 0.00 O ATOM 424 CB GLU A 29 4.331 -0.505 6.137 1.00 0.00 C ATOM 425 CG GLU A 29 3.126 -0.391 5.237 1.00 0.00 C ATOM 426 CD GLU A 29 2.121 -1.457 5.584 1.00 0.00 C ATOM 427 OE1 GLU A 29 2.542 -2.631 5.797 1.00 0.00 O ATOM 428 OE2 GLU A 29 0.932 -1.142 5.697 1.00 0.00 O ATOM 0 H GLU A 29 4.088 2.099 5.454 1.00 0.00 H new ATOM 0 HA GLU A 29 6.060 0.418 6.836 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.797 -1.474 5.961 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.986 -0.500 7.171 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.674 0.595 5.344 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.429 -0.491 4.195 1.00 0.00 H new ATOM 435 N LYS A 30 6.381 1.499 4.036 1.00 0.00 N ATOM 436 CA LYS A 30 7.279 1.626 2.900 1.00 0.00 C ATOM 437 C LYS A 30 6.892 0.736 1.759 1.00 0.00 C ATOM 438 O LYS A 30 7.609 -0.183 1.370 1.00 0.00 O ATOM 439 CB LYS A 30 8.748 1.480 3.312 1.00 0.00 C ATOM 440 CG LYS A 30 9.155 2.540 4.309 1.00 0.00 C ATOM 441 CD LYS A 30 10.566 2.373 4.802 1.00 0.00 C ATOM 442 CE LYS A 30 10.893 3.468 5.797 1.00 0.00 C ATOM 443 NZ LYS A 30 12.229 3.315 6.391 1.00 0.00 N ATOM 0 H LYS A 30 5.846 2.347 4.221 1.00 0.00 H new ATOM 0 HA LYS A 30 7.171 2.643 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.909 0.492 3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.383 1.548 2.428 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.051 3.523 3.849 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.473 2.512 5.159 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.684 1.396 5.270 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.261 2.411 3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.830 4.436 5.300 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.145 3.468 6.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.401 4.090 7.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.285 2.404 6.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.948 3.343 5.640 1.00 0.00 H new ATOM 457 N ALA A 31 5.713 0.973 1.280 1.00 0.00 N ATOM 458 CA ALA A 31 5.205 0.281 0.142 1.00 0.00 C ATOM 459 C ALA A 31 5.592 1.039 -1.120 1.00 0.00 C ATOM 460 O ALA A 31 6.177 2.120 -1.053 1.00 0.00 O ATOM 461 CB ALA A 31 3.696 0.149 0.246 1.00 0.00 C ATOM 0 H ALA A 31 5.070 1.660 1.673 1.00 0.00 H new ATOM 0 HA ALA A 31 5.633 -0.721 0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.316 -0.381 -0.627 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.441 -0.408 1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.246 1.141 0.293 1.00 0.00 H new ATOM 467 N ARG A 32 5.266 0.485 -2.243 1.00 0.00 N ATOM 468 CA ARG A 32 5.552 1.089 -3.519 1.00 0.00 C ATOM 469 C ARG A 32 4.355 1.902 -3.978 1.00 0.00 C ATOM 470 O ARG A 32 4.498 3.002 -4.520 1.00 0.00 O ATOM 471 CB ARG A 32 5.863 -0.008 -4.542 1.00 0.00 C ATOM 472 CG ARG A 32 6.055 0.447 -5.990 1.00 0.00 C ATOM 473 CD ARG A 32 7.281 1.336 -6.190 1.00 0.00 C ATOM 474 NE ARG A 32 7.173 2.658 -5.550 1.00 0.00 N ATOM 475 CZ ARG A 32 8.214 3.372 -5.105 1.00 0.00 C ATOM 476 NH1 ARG A 32 9.430 2.854 -5.125 1.00 0.00 N ATOM 477 NH2 ARG A 32 8.031 4.592 -4.613 1.00 0.00 N ATOM 0 H ARG A 32 4.786 -0.413 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 32 6.415 1.749 -3.426 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.768 -0.525 -4.224 1.00 0.00 H new ATOM 0 HB3 ARG A 32 5.053 -0.737 -4.518 1.00 0.00 H new ATOM 0 HG2 ARG A 32 6.144 -0.431 -6.630 1.00 0.00 H new ATOM 0 HG3 ARG A 32 5.166 0.989 -6.314 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.158 0.823 -5.795 1.00 0.00 H new ATOM 0 HD3 ARG A 32 7.447 1.473 -7.258 1.00 0.00 H new ATOM 0 HE ARG A 32 6.241 3.057 -5.438 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.576 1.909 -5.480 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.222 3.399 -4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.093 4.990 -4.573 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.829 5.131 -4.276 1.00 0.00 H new ATOM 491 N HIS A 33 3.194 1.366 -3.743 1.00 0.00 N ATOM 492 CA HIS A 33 1.964 1.966 -4.174 1.00 0.00 C ATOM 493 C HIS A 33 0.907 1.641 -3.127 1.00 0.00 C ATOM 494 O HIS A 33 1.179 0.867 -2.212 1.00 0.00 O ATOM 495 CB HIS A 33 1.600 1.400 -5.588 1.00 0.00 C ATOM 496 CG HIS A 33 0.387 1.998 -6.259 1.00 0.00 C ATOM 497 ND1 HIS A 33 0.406 3.183 -6.956 1.00 0.00 N ATOM 498 CD2 HIS A 33 -0.893 1.541 -6.330 1.00 0.00 C ATOM 499 CE1 HIS A 33 -0.826 3.417 -7.417 1.00 0.00 C ATOM 500 NE2 HIS A 33 -1.661 2.443 -7.065 1.00 0.00 N ATOM 0 H HIS A 33 3.072 0.487 -3.240 1.00 0.00 H new ATOM 0 HA HIS A 33 2.040 3.049 -4.267 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.458 1.543 -6.244 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.444 0.325 -5.496 1.00 0.00 H new ATOM 0 HD1 HIS A 33 1.220 3.781 -7.097 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -1.256 0.625 -5.887 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.107 4.283 -7.999 1.00 0.00 H new ATOM 508 N GLY A 34 -0.231 2.244 -3.231 1.00 0.00 N ATOM 509 CA GLY A 34 -1.320 1.992 -2.341 1.00 0.00 C ATOM 510 C GLY A 34 -2.539 2.615 -2.918 1.00 0.00 C ATOM 511 O GLY A 34 -2.444 3.704 -3.483 1.00 0.00 O ATOM 0 H GLY A 34 -0.436 2.939 -3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.465 0.920 -2.211 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.110 2.407 -1.355 1.00 0.00 H new ATOM 515 N SER A 35 -3.647 1.932 -2.861 1.00 0.00 N ATOM 516 CA SER A 35 -4.893 2.457 -3.393 1.00 0.00 C ATOM 517 C SER A 35 -6.061 1.567 -3.038 1.00 0.00 C ATOM 518 O SER A 35 -5.874 0.402 -2.653 1.00 0.00 O ATOM 519 CB SER A 35 -4.802 2.688 -4.920 1.00 0.00 C ATOM 520 OG SER A 35 -4.228 1.570 -5.594 1.00 0.00 O ATOM 0 H SER A 35 -3.723 1.002 -2.450 1.00 0.00 H new ATOM 0 HA SER A 35 -5.066 3.427 -2.926 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.798 2.879 -5.318 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.204 3.577 -5.118 1.00 0.00 H new ATOM 0 HG SER A 35 -3.490 1.874 -6.162 1.00 0.00 H new ATOM 526 N CYS A 36 -7.254 2.119 -3.132 1.00 0.00 N ATOM 527 CA CYS A 36 -8.461 1.393 -2.851 1.00 0.00 C ATOM 528 C CYS A 36 -8.757 0.420 -3.964 1.00 0.00 C ATOM 529 O CYS A 36 -9.224 0.798 -5.036 1.00 0.00 O ATOM 530 CB CYS A 36 -9.626 2.348 -2.615 1.00 0.00 C ATOM 531 SG CYS A 36 -9.372 3.489 -1.206 1.00 0.00 S ATOM 0 H CYS A 36 -7.407 3.089 -3.407 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.320 0.821 -1.934 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.793 2.934 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.531 1.766 -2.441 1.00 0.00 H new ATOM 536 N ASN A 37 -8.443 -0.806 -3.710 1.00 0.00 N ATOM 537 CA ASN A 37 -8.612 -1.870 -4.656 1.00 0.00 C ATOM 538 C ASN A 37 -9.896 -2.571 -4.340 1.00 0.00 C ATOM 539 O ASN A 37 -10.312 -2.604 -3.166 1.00 0.00 O ATOM 540 CB ASN A 37 -7.462 -2.878 -4.510 1.00 0.00 C ATOM 541 CG ASN A 37 -7.482 -4.005 -5.549 1.00 0.00 C ATOM 542 OD1 ASN A 37 -7.132 -5.146 -5.241 1.00 0.00 O ATOM 543 ND2 ASN A 37 -7.809 -3.686 -6.785 1.00 0.00 N ATOM 0 H ASN A 37 -8.052 -1.109 -2.818 1.00 0.00 H new ATOM 0 HA ASN A 37 -8.621 -1.469 -5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -6.514 -2.345 -4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.502 -3.317 -3.513 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.777 -4.393 -7.520 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.095 -2.732 -7.007 1.00 0.00 H new ATOM 550 N TYR A 38 -10.551 -3.102 -5.339 1.00 0.00 N ATOM 551 CA TYR A 38 -11.712 -3.886 -5.082 1.00 0.00 C ATOM 552 C TYR A 38 -11.298 -5.278 -4.655 1.00 0.00 C ATOM 553 O TYR A 38 -10.986 -6.165 -5.480 1.00 0.00 O ATOM 554 CB TYR A 38 -12.695 -3.930 -6.262 1.00 0.00 C ATOM 555 CG TYR A 38 -13.907 -4.825 -6.012 1.00 0.00 C ATOM 556 CD1 TYR A 38 -14.996 -4.380 -5.272 1.00 0.00 C ATOM 557 CD2 TYR A 38 -13.950 -6.121 -6.515 1.00 0.00 C ATOM 558 CE1 TYR A 38 -16.087 -5.204 -5.044 1.00 0.00 C ATOM 559 CE2 TYR A 38 -15.024 -6.939 -6.297 1.00 0.00 C ATOM 560 CZ TYR A 38 -16.093 -6.483 -5.564 1.00 0.00 C ATOM 561 OH TYR A 38 -17.167 -7.316 -5.341 1.00 0.00 O ATOM 0 H TYR A 38 -10.299 -3.004 -6.322 1.00 0.00 H new ATOM 0 HA TYR A 38 -12.258 -3.402 -4.272 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -13.039 -2.918 -6.476 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -12.170 -4.283 -7.149 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -14.992 -3.378 -4.869 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -13.115 -6.490 -7.092 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -16.926 -4.848 -4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -15.032 -7.941 -6.700 1.00 0.00 H new ATOM 0 HH TYR A 38 -17.008 -8.179 -5.778 1.00 0.00 H new ATOM 571 N VAL A 39 -11.189 -5.429 -3.391 1.00 0.00 N ATOM 572 CA VAL A 39 -10.963 -6.690 -2.800 1.00 0.00 C ATOM 573 C VAL A 39 -12.295 -7.133 -2.286 1.00 0.00 C ATOM 574 O VAL A 39 -13.182 -6.306 -2.136 1.00 0.00 O ATOM 575 CB VAL A 39 -9.911 -6.630 -1.649 1.00 0.00 C ATOM 576 CG1 VAL A 39 -8.565 -6.190 -2.193 1.00 0.00 C ATOM 577 CG2 VAL A 39 -10.356 -5.696 -0.524 1.00 0.00 C ATOM 0 H VAL A 39 -11.256 -4.661 -2.723 1.00 0.00 H new ATOM 0 HA VAL A 39 -10.549 -7.388 -3.527 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.820 -7.632 -1.231 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.839 -6.152 -1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -8.228 -6.900 -2.948 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.660 -5.201 -2.642 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -9.597 -5.681 0.258 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -10.490 -4.689 -0.919 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -11.299 -6.051 -0.108 1.00 0.00 H new ATOM 587 N PHE A 40 -12.484 -8.380 -2.073 1.00 0.00 N ATOM 588 CA PHE A 40 -13.756 -8.818 -1.574 1.00 0.00 C ATOM 589 C PHE A 40 -13.920 -8.323 -0.120 1.00 0.00 C ATOM 590 O PHE A 40 -12.987 -8.447 0.675 1.00 0.00 O ATOM 591 CB PHE A 40 -13.879 -10.345 -1.661 1.00 0.00 C ATOM 592 CG PHE A 40 -15.275 -10.840 -1.413 1.00 0.00 C ATOM 593 CD1 PHE A 40 -16.198 -10.846 -2.440 1.00 0.00 C ATOM 594 CD2 PHE A 40 -15.672 -11.280 -0.162 1.00 0.00 C ATOM 595 CE1 PHE A 40 -17.484 -11.281 -2.234 1.00 0.00 C ATOM 596 CE2 PHE A 40 -16.963 -11.714 0.052 1.00 0.00 C ATOM 597 CZ PHE A 40 -17.868 -11.714 -0.988 1.00 0.00 C ATOM 0 H PHE A 40 -11.794 -9.115 -2.229 1.00 0.00 H new ATOM 0 HA PHE A 40 -14.554 -8.397 -2.186 1.00 0.00 H new ATOM 0 HB2 PHE A 40 -13.554 -10.674 -2.648 1.00 0.00 H new ATOM 0 HB3 PHE A 40 -13.205 -10.800 -0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 40 -15.904 -10.503 -3.421 1.00 0.00 H new ATOM 0 HD2 PHE A 40 -14.964 -11.283 0.654 1.00 0.00 H new ATOM 0 HE1 PHE A 40 -18.192 -11.283 -3.050 1.00 0.00 H new ATOM 0 HE2 PHE A 40 -17.265 -12.053 1.032 1.00 0.00 H new ATOM 0 HZ PHE A 40 -18.880 -12.055 -0.823 1.00 0.00 H new ATOM 607 N PRO A 41 -15.075 -7.717 0.243 1.00 0.00 N ATOM 608 CA PRO A 41 -16.202 -7.457 -0.655 1.00 0.00 C ATOM 609 C PRO A 41 -16.379 -5.958 -1.028 1.00 0.00 C ATOM 610 O PRO A 41 -17.443 -5.561 -1.516 1.00 0.00 O ATOM 611 CB PRO A 41 -17.367 -7.880 0.246 1.00 0.00 C ATOM 612 CG PRO A 41 -16.917 -7.554 1.656 1.00 0.00 C ATOM 613 CD PRO A 41 -15.419 -7.315 1.606 1.00 0.00 C ATOM 0 HA PRO A 41 -16.098 -7.966 -1.613 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -18.279 -7.341 -0.011 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -17.583 -8.943 0.137 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -17.435 -6.671 2.031 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -17.153 -8.374 2.334 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -15.169 -6.271 1.796 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -14.889 -7.910 2.350 1.00 0.00 H new ATOM 621 N ALA A 42 -15.352 -5.145 -0.836 1.00 0.00 N ATOM 622 CA ALA A 42 -15.474 -3.710 -1.039 1.00 0.00 C ATOM 623 C ALA A 42 -14.127 -3.074 -1.337 1.00 0.00 C ATOM 624 O ALA A 42 -13.080 -3.674 -1.087 1.00 0.00 O ATOM 625 CB ALA A 42 -16.077 -3.067 0.195 1.00 0.00 C ATOM 0 H ALA A 42 -14.426 -5.454 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 42 -16.124 -3.547 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -16.166 -1.992 0.038 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -17.064 -3.490 0.380 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -15.434 -3.256 1.055 1.00 0.00 H new ATOM 631 N HIS A 43 -14.166 -1.855 -1.857 1.00 0.00 N ATOM 632 CA HIS A 43 -12.961 -1.093 -2.179 1.00 0.00 C ATOM 633 C HIS A 43 -12.264 -0.665 -0.901 1.00 0.00 C ATOM 634 O HIS A 43 -12.806 0.120 -0.121 1.00 0.00 O ATOM 635 CB HIS A 43 -13.293 0.158 -3.019 1.00 0.00 C ATOM 636 CG HIS A 43 -13.886 -0.120 -4.370 1.00 0.00 C ATOM 637 ND1 HIS A 43 -15.240 -0.154 -4.619 1.00 0.00 N ATOM 638 CD2 HIS A 43 -13.281 -0.360 -5.558 1.00 0.00 C ATOM 639 CE1 HIS A 43 -15.419 -0.411 -5.916 1.00 0.00 C ATOM 640 NE2 HIS A 43 -14.258 -0.544 -6.539 1.00 0.00 N ATOM 0 H HIS A 43 -15.034 -1.363 -2.069 1.00 0.00 H new ATOM 0 HA HIS A 43 -12.306 -1.738 -2.764 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -13.988 0.781 -2.456 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -12.381 0.739 -3.153 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -12.214 -0.402 -5.721 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -16.383 -0.499 -6.394 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -14.108 -0.740 -7.529 1.00 0.00 H new ATOM 648 N LYS A 44 -11.098 -1.188 -0.679 1.00 0.00 N ATOM 649 CA LYS A 44 -10.319 -0.889 0.505 1.00 0.00 C ATOM 650 C LYS A 44 -8.936 -0.516 0.064 1.00 0.00 C ATOM 651 O LYS A 44 -8.473 -1.020 -0.960 1.00 0.00 O ATOM 652 CB LYS A 44 -10.262 -2.118 1.410 1.00 0.00 C ATOM 653 CG LYS A 44 -11.623 -2.594 1.881 1.00 0.00 C ATOM 654 CD LYS A 44 -11.523 -3.889 2.653 1.00 0.00 C ATOM 655 CE LYS A 44 -12.892 -4.372 3.093 1.00 0.00 C ATOM 656 NZ LYS A 44 -13.545 -3.423 4.016 1.00 0.00 N ATOM 0 H LYS A 44 -10.646 -1.844 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 44 -10.773 -0.070 1.063 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -9.769 -2.929 0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -9.646 -1.889 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -12.079 -1.829 2.510 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -12.278 -2.732 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -11.048 -4.649 2.033 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.887 -3.747 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -13.524 -4.518 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -12.794 -5.342 3.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -14.366 -3.881 4.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -12.869 -3.133 4.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -13.861 -2.586 3.487 1.00 0.00 H new ATOM 670 N CYS A 45 -8.280 0.363 0.779 1.00 0.00 N ATOM 671 CA CYS A 45 -6.960 0.770 0.371 1.00 0.00 C ATOM 672 C CYS A 45 -5.971 -0.285 0.754 1.00 0.00 C ATOM 673 O CYS A 45 -5.854 -0.653 1.908 1.00 0.00 O ATOM 674 CB CYS A 45 -6.556 2.129 0.927 1.00 0.00 C ATOM 675 SG CYS A 45 -5.033 2.780 0.159 1.00 0.00 S ATOM 0 H CYS A 45 -8.630 0.803 1.630 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.972 0.884 -0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -7.369 2.838 0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.409 2.047 2.004 1.00 0.00 H new ATOM 680 N ILE A 46 -5.320 -0.815 -0.222 1.00 0.00 N ATOM 681 CA ILE A 46 -4.379 -1.841 0.002 1.00 0.00 C ATOM 682 C ILE A 46 -3.014 -1.294 -0.370 1.00 0.00 C ATOM 683 O ILE A 46 -2.890 -0.548 -1.366 1.00 0.00 O ATOM 684 CB ILE A 46 -4.695 -3.099 -0.868 1.00 0.00 C ATOM 685 CG1 ILE A 46 -6.184 -3.485 -0.820 1.00 0.00 C ATOM 686 CG2 ILE A 46 -3.884 -4.271 -0.390 1.00 0.00 C ATOM 687 CD1 ILE A 46 -6.706 -3.877 0.555 1.00 0.00 C ATOM 0 H ILE A 46 -5.430 -0.544 -1.199 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.412 -2.149 1.047 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.439 -2.844 -1.896 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -6.773 -2.645 -1.189 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -6.350 -4.316 -1.505 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -4.110 -5.144 -1.002 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.823 -4.036 -0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -4.130 -4.484 0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -7.764 -4.131 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -6.150 -4.739 0.923 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -6.579 -3.042 1.244 1.00 0.00 H new ATOM 699 N CYS A 47 -2.028 -1.609 0.422 1.00 0.00 N ATOM 700 CA CYS A 47 -0.677 -1.191 0.176 1.00 0.00 C ATOM 701 C CYS A 47 -0.019 -2.196 -0.763 1.00 0.00 C ATOM 702 O CYS A 47 -0.221 -3.392 -0.640 1.00 0.00 O ATOM 703 CB CYS A 47 0.096 -1.100 1.500 1.00 0.00 C ATOM 704 SG CYS A 47 -0.637 0.048 2.725 1.00 0.00 S ATOM 0 H CYS A 47 -2.141 -2.170 1.266 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.670 -0.204 -0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.155 -2.095 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 47 1.118 -0.784 1.289 1.00 0.00 H new ATOM 709 N TYR A 48 0.720 -1.720 -1.708 1.00 0.00 N ATOM 710 CA TYR A 48 1.364 -2.571 -2.680 1.00 0.00 C ATOM 711 C TYR A 48 2.856 -2.525 -2.511 1.00 0.00 C ATOM 712 O TYR A 48 3.455 -1.458 -2.581 1.00 0.00 O ATOM 713 CB TYR A 48 0.996 -2.137 -4.091 1.00 0.00 C ATOM 714 CG TYR A 48 -0.446 -2.379 -4.462 1.00 0.00 C ATOM 715 CD1 TYR A 48 -1.436 -1.451 -4.162 1.00 0.00 C ATOM 716 CD2 TYR A 48 -0.818 -3.541 -5.117 1.00 0.00 C ATOM 717 CE1 TYR A 48 -2.750 -1.683 -4.501 1.00 0.00 C ATOM 718 CE2 TYR A 48 -2.121 -3.776 -5.460 1.00 0.00 C ATOM 719 CZ TYR A 48 -3.083 -2.848 -5.151 1.00 0.00 C ATOM 720 OH TYR A 48 -4.380 -3.092 -5.489 1.00 0.00 O ATOM 0 H TYR A 48 0.902 -0.725 -1.838 1.00 0.00 H new ATOM 0 HA TYR A 48 1.020 -3.593 -2.520 1.00 0.00 H new ATOM 0 HB2 TYR A 48 1.213 -1.074 -4.199 1.00 0.00 H new ATOM 0 HB3 TYR A 48 1.634 -2.666 -4.799 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.171 -0.535 -3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.065 -4.276 -5.362 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.512 -0.957 -4.259 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -2.391 -4.688 -5.972 1.00 0.00 H new ATOM 0 HH TYR A 48 -4.442 -3.958 -5.943 1.00 0.00 H new ATOM 730 N PHE A 49 3.444 -3.655 -2.290 1.00 0.00 N ATOM 731 CA PHE A 49 4.867 -3.760 -2.103 1.00 0.00 C ATOM 732 C PHE A 49 5.528 -4.308 -3.351 1.00 0.00 C ATOM 733 O PHE A 49 4.955 -5.149 -4.036 1.00 0.00 O ATOM 734 CB PHE A 49 5.191 -4.629 -0.885 1.00 0.00 C ATOM 735 CG PHE A 49 4.885 -3.971 0.425 1.00 0.00 C ATOM 736 CD1 PHE A 49 3.602 -3.987 0.969 1.00 0.00 C ATOM 737 CD2 PHE A 49 5.888 -3.319 1.114 1.00 0.00 C ATOM 738 CE1 PHE A 49 3.350 -3.367 2.167 1.00 0.00 C ATOM 739 CE2 PHE A 49 5.630 -2.702 2.312 1.00 0.00 C ATOM 740 CZ PHE A 49 4.364 -2.724 2.835 1.00 0.00 C ATOM 0 H PHE A 49 2.950 -4.546 -2.232 1.00 0.00 H new ATOM 0 HA PHE A 49 5.264 -2.762 -1.919 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.628 -5.560 -0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.248 -4.894 -0.910 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.802 -4.490 0.445 1.00 0.00 H new ATOM 0 HD2 PHE A 49 6.887 -3.294 0.705 1.00 0.00 H new ATOM 0 HE1 PHE A 49 2.354 -3.384 2.585 1.00 0.00 H new ATOM 0 HE2 PHE A 49 6.425 -2.199 2.843 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.162 -2.234 3.776 1.00 0.00 H new ATOM 750 N PRO A 50 6.727 -3.821 -3.675 1.00 0.00 N ATOM 751 CA PRO A 50 7.440 -4.240 -4.860 1.00 0.00 C ATOM 752 C PRO A 50 8.156 -5.586 -4.677 1.00 0.00 C ATOM 753 O PRO A 50 9.044 -5.738 -3.827 1.00 0.00 O ATOM 754 CB PRO A 50 8.440 -3.107 -5.092 1.00 0.00 C ATOM 755 CG PRO A 50 8.706 -2.537 -3.736 1.00 0.00 C ATOM 756 CD PRO A 50 7.489 -2.824 -2.892 1.00 0.00 C ATOM 0 HA PRO A 50 6.769 -4.405 -5.703 1.00 0.00 H new ATOM 0 HB2 PRO A 50 9.357 -3.478 -5.550 1.00 0.00 H new ATOM 0 HB3 PRO A 50 8.031 -2.352 -5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 50 9.596 -2.987 -3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 50 8.889 -1.464 -3.797 1.00 0.00 H new ATOM 0 HD2 PRO A 50 7.767 -3.215 -1.913 1.00 0.00 H new ATOM 0 HD3 PRO A 50 6.903 -1.921 -2.720 1.00 0.00 H new ATOM 764 N CYS A 51 7.729 -6.544 -5.433 1.00 0.00 N ATOM 765 CA CYS A 51 8.317 -7.848 -5.455 1.00 0.00 C ATOM 766 C CYS A 51 9.132 -7.993 -6.728 1.00 0.00 C ATOM 767 O CYS A 51 8.566 -8.345 -7.789 1.00 0.00 O ATOM 768 CB CYS A 51 7.235 -8.922 -5.386 1.00 0.00 C ATOM 769 SG CYS A 51 6.191 -8.838 -3.903 1.00 0.00 S ATOM 770 OXT CYS A 51 10.338 -7.695 -6.691 1.00 0.00 O ATOM 0 H CYS A 51 6.940 -6.441 -6.071 1.00 0.00 H new ATOM 0 HA CYS A 51 8.967 -7.973 -4.589 1.00 0.00 H new ATOM 0 HB2 CYS A 51 6.600 -8.838 -6.268 1.00 0.00 H new ATOM 0 HB3 CYS A 51 7.710 -9.902 -5.427 1.00 0.00 H new TER 775 CYS A 51