USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 466 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 58 THR OG1 : rot -150:sc= -0.894 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 8 SER OG : rot -68:sc= -1.11 USER MOD Set 2.2: A 11 ASN : amide:sc= -2.75! C(o=-3.9!,f=-8.4!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00765) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -32:sc= 0.773 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.852 K(o=-0.85,f=-1.5) USER MOD Single : A 35 GLN : amide:sc= -0.541 X(o=-0.54,f=-0.78) USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.0757) USER MOD Single : A 39 SER OG : rot 140:sc= -0.5 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.608 32.064 0.009 1.00 0.00 N ATOM 2 CA GLY A 1 -11.614 33.174 -0.011 1.00 0.00 C ATOM 3 C GLY A 1 -10.207 32.598 0.152 1.00 0.00 C ATOM 4 O GLY A 1 -9.628 32.643 1.219 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.566 32.454 -0.102 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.409 31.406 -0.772 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.543 31.556 0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.687 33.725 -0.948 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -11.825 33.881 0.792 1.00 0.00 H new ATOM 10 N LYS A 2 -9.654 32.056 -0.897 1.00 0.00 N ATOM 11 CA LYS A 2 -8.286 31.474 -0.803 1.00 0.00 C ATOM 12 C LYS A 2 -7.250 32.600 -0.807 1.00 0.00 C ATOM 13 O LYS A 2 -7.281 33.482 -1.641 1.00 0.00 O ATOM 14 CB LYS A 2 -8.041 30.553 -1.999 1.00 0.00 C ATOM 15 CG LYS A 2 -8.616 29.167 -1.704 1.00 0.00 C ATOM 16 CD LYS A 2 -7.648 28.095 -2.209 1.00 0.00 C ATOM 17 CE LYS A 2 -8.157 26.710 -1.801 1.00 0.00 C ATOM 18 NZ LYS A 2 -9.287 26.316 -2.689 1.00 0.00 N ATOM 0 H LYS A 2 -10.091 31.991 -1.816 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.198 30.903 0.121 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.507 30.969 -2.893 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.973 30.479 -2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.779 29.050 -0.633 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -9.586 29.053 -2.188 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.557 28.155 -3.294 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.654 28.265 -1.796 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.352 25.979 -1.873 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.484 26.723 -0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.600 25.355 -2.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.077 26.980 -2.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.973 26.338 -3.680 1.00 0.00 H new ATOM 32 N GLU A 3 -6.330 32.576 0.119 1.00 0.00 N ATOM 33 CA GLU A 3 -5.292 33.642 0.165 1.00 0.00 C ATOM 34 C GLU A 3 -3.947 33.063 -0.274 1.00 0.00 C ATOM 35 O GLU A 3 -3.029 33.785 -0.610 1.00 0.00 O ATOM 36 CB GLU A 3 -5.174 34.181 1.593 1.00 0.00 C ATOM 37 CG GLU A 3 -4.501 35.555 1.569 1.00 0.00 C ATOM 38 CD GLU A 3 -4.023 35.914 2.978 1.00 0.00 C ATOM 39 OE1 GLU A 3 -3.063 35.310 3.428 1.00 0.00 O ATOM 40 OE2 GLU A 3 -4.626 36.785 3.583 1.00 0.00 O ATOM 0 H GLU A 3 -6.253 31.864 0.845 1.00 0.00 H new ATOM 0 HA GLU A 3 -5.575 34.453 -0.506 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.162 34.257 2.047 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -4.594 33.491 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.658 35.547 0.878 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -5.201 36.308 1.208 1.00 0.00 H new ATOM 47 N CYS A 4 -3.824 31.765 -0.278 1.00 0.00 N ATOM 48 CA CYS A 4 -2.538 31.142 -0.699 1.00 0.00 C ATOM 49 C CYS A 4 -2.817 30.022 -1.702 1.00 0.00 C ATOM 50 O CYS A 4 -3.715 29.224 -1.520 1.00 0.00 O ATOM 51 CB CYS A 4 -1.821 30.554 0.519 1.00 0.00 C ATOM 52 SG CYS A 4 -0.351 29.652 -0.036 1.00 0.00 S ATOM 0 H CYS A 4 -4.557 31.109 -0.008 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.909 31.903 -1.159 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.536 31.349 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.489 29.886 1.062 1.00 0.00 H new ATOM 57 N ASP A 5 -2.055 29.948 -2.761 1.00 0.00 N ATOM 58 CA ASP A 5 -2.285 28.877 -3.761 1.00 0.00 C ATOM 59 C ASP A 5 -0.944 28.238 -4.135 1.00 0.00 C ATOM 60 O ASP A 5 -0.715 27.876 -5.273 1.00 0.00 O ATOM 61 CB ASP A 5 -2.932 29.490 -5.000 1.00 0.00 C ATOM 62 CG ASP A 5 -3.530 28.382 -5.868 1.00 0.00 C ATOM 63 OD1 ASP A 5 -3.490 27.239 -5.444 1.00 0.00 O ATOM 64 OD2 ASP A 5 -4.018 28.695 -6.941 1.00 0.00 O ATOM 0 H ASP A 5 -1.286 30.584 -2.972 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.942 28.112 -3.348 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.710 30.195 -4.706 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.191 30.052 -5.569 1.00 0.00 H new ATOM 69 N CYS A 6 -0.055 28.097 -3.186 1.00 0.00 N ATOM 70 CA CYS A 6 1.269 27.479 -3.491 1.00 0.00 C ATOM 71 C CYS A 6 1.937 26.979 -2.203 1.00 0.00 C ATOM 72 O CYS A 6 2.281 25.820 -2.089 1.00 0.00 O ATOM 73 CB CYS A 6 2.177 28.508 -4.172 1.00 0.00 C ATOM 74 SG CYS A 6 1.975 30.130 -3.390 1.00 0.00 S ATOM 0 H CYS A 6 -0.188 28.382 -2.216 1.00 0.00 H new ATOM 0 HA CYS A 6 1.112 26.632 -4.159 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.217 28.189 -4.103 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.934 28.574 -5.232 1.00 0.00 H new ATOM 79 N SER A 7 2.133 27.840 -1.235 1.00 0.00 N ATOM 80 CA SER A 7 2.788 27.409 0.034 1.00 0.00 C ATOM 81 C SER A 7 4.301 27.315 -0.177 1.00 0.00 C ATOM 82 O SER A 7 5.032 26.888 0.694 1.00 0.00 O ATOM 83 CB SER A 7 2.245 26.043 0.457 1.00 0.00 C ATOM 84 OG SER A 7 1.891 26.085 1.834 1.00 0.00 O ATOM 0 H SER A 7 1.866 28.824 -1.271 1.00 0.00 H new ATOM 0 HA SER A 7 2.575 28.139 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 7 1.376 25.782 -0.146 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.996 25.271 0.286 1.00 0.00 H new ATOM 0 HG SER A 7 1.541 25.212 2.109 1.00 0.00 H new ATOM 90 N SER A 8 4.778 27.713 -1.326 1.00 0.00 N ATOM 91 CA SER A 8 6.245 27.648 -1.586 1.00 0.00 C ATOM 92 C SER A 8 6.858 29.039 -1.382 1.00 0.00 C ATOM 93 O SER A 8 6.338 30.017 -1.880 1.00 0.00 O ATOM 94 CB SER A 8 6.486 27.192 -3.026 1.00 0.00 C ATOM 95 OG SER A 8 5.293 27.361 -3.779 1.00 0.00 O ATOM 0 H SER A 8 4.216 28.080 -2.094 1.00 0.00 H new ATOM 0 HA SER A 8 6.708 26.940 -0.898 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.296 27.770 -3.472 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.794 26.147 -3.042 1.00 0.00 H new ATOM 0 HG SER A 8 4.614 26.729 -3.462 1.00 0.00 H new ATOM 101 N PRO A 9 7.949 29.089 -0.657 1.00 0.00 N ATOM 102 CA PRO A 9 8.654 30.352 -0.377 1.00 0.00 C ATOM 103 C PRO A 9 9.483 30.780 -1.591 1.00 0.00 C ATOM 104 O PRO A 9 10.041 31.859 -1.624 1.00 0.00 O ATOM 105 CB PRO A 9 9.559 30.004 0.807 1.00 0.00 C ATOM 106 CG PRO A 9 9.750 28.469 0.773 1.00 0.00 C ATOM 107 CD PRO A 9 8.582 27.899 -0.053 1.00 0.00 C ATOM 0 HA PRO A 9 7.980 31.181 -0.161 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.518 30.517 0.727 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.107 30.319 1.747 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.707 28.207 0.322 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.749 28.056 1.782 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.935 27.206 -0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.880 27.351 0.576 1.00 0.00 H new ATOM 115 N GLU A 10 9.568 29.943 -2.589 1.00 0.00 N ATOM 116 CA GLU A 10 10.362 30.300 -3.799 1.00 0.00 C ATOM 117 C GLU A 10 9.574 29.924 -5.055 1.00 0.00 C ATOM 118 O GLU A 10 9.962 29.049 -5.803 1.00 0.00 O ATOM 119 CB GLU A 10 11.689 29.539 -3.780 1.00 0.00 C ATOM 120 CG GLU A 10 12.842 30.525 -3.586 1.00 0.00 C ATOM 121 CD GLU A 10 13.233 31.128 -4.937 1.00 0.00 C ATOM 122 OE1 GLU A 10 13.567 30.366 -5.829 1.00 0.00 O ATOM 123 OE2 GLU A 10 13.192 32.342 -5.056 1.00 0.00 O ATOM 0 H GLU A 10 9.121 29.026 -2.619 1.00 0.00 H new ATOM 0 HA GLU A 10 10.559 31.372 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.687 28.803 -2.976 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.819 28.991 -4.713 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.546 31.315 -2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 10 13.698 30.017 -3.142 1.00 0.00 H new ATOM 130 N ASN A 11 8.472 30.580 -5.295 1.00 0.00 N ATOM 131 CA ASN A 11 7.662 30.260 -6.504 1.00 0.00 C ATOM 132 C ASN A 11 7.454 31.540 -7.323 1.00 0.00 C ATOM 133 O ASN A 11 7.175 32.585 -6.769 1.00 0.00 O ATOM 134 CB ASN A 11 6.301 29.706 -6.071 1.00 0.00 C ATOM 135 CG ASN A 11 5.710 28.854 -7.197 1.00 0.00 C ATOM 136 OD1 ASN A 11 5.270 29.375 -8.202 1.00 0.00 O ATOM 137 ND2 ASN A 11 5.679 27.556 -7.069 1.00 0.00 N ATOM 0 H ASN A 11 8.098 31.324 -4.706 1.00 0.00 H new ATOM 0 HA ASN A 11 8.181 29.517 -7.109 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.412 29.106 -5.168 1.00 0.00 H new ATOM 0 HB3 ASN A 11 5.624 30.525 -5.828 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.285 26.979 -7.813 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.048 27.118 -6.225 1.00 0.00 H new ATOM 144 N PRO A 12 7.598 31.424 -8.621 1.00 0.00 N ATOM 145 CA PRO A 12 7.432 32.564 -9.540 1.00 0.00 C ATOM 146 C PRO A 12 5.945 32.859 -9.752 1.00 0.00 C ATOM 147 O PRO A 12 5.441 33.889 -9.348 1.00 0.00 O ATOM 148 CB PRO A 12 8.087 32.079 -10.836 1.00 0.00 C ATOM 149 CG PRO A 12 8.080 30.534 -10.776 1.00 0.00 C ATOM 150 CD PRO A 12 7.934 30.151 -9.291 1.00 0.00 C ATOM 0 HA PRO A 12 7.875 33.488 -9.168 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.537 32.436 -11.707 1.00 0.00 H new ATOM 0 HB3 PRO A 12 9.105 32.460 -10.923 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.257 30.127 -11.364 1.00 0.00 H new ATOM 0 HG3 PRO A 12 9.001 30.126 -11.192 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.151 29.406 -9.147 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.856 29.725 -8.897 1.00 0.00 H new ATOM 158 N CYS A 13 5.238 31.957 -10.373 1.00 0.00 N ATOM 159 CA CYS A 13 3.784 32.176 -10.601 1.00 0.00 C ATOM 160 C CYS A 13 3.096 32.425 -9.263 1.00 0.00 C ATOM 161 O CYS A 13 1.996 32.940 -9.210 1.00 0.00 O ATOM 162 CB CYS A 13 3.189 30.936 -11.269 1.00 0.00 C ATOM 163 SG CYS A 13 4.001 30.677 -12.867 1.00 0.00 S ATOM 0 H CYS A 13 5.606 31.076 -10.733 1.00 0.00 H new ATOM 0 HA CYS A 13 3.635 33.041 -11.247 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.327 30.063 -10.631 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.115 31.063 -11.409 1.00 0.00 H new ATOM 168 N CYS A 14 3.732 32.073 -8.180 1.00 0.00 N ATOM 169 CA CYS A 14 3.096 32.304 -6.857 1.00 0.00 C ATOM 170 C CYS A 14 3.839 33.411 -6.110 1.00 0.00 C ATOM 171 O CYS A 14 5.011 33.298 -5.810 1.00 0.00 O ATOM 172 CB CYS A 14 3.085 30.992 -6.049 1.00 0.00 C ATOM 173 SG CYS A 14 3.379 31.274 -4.280 1.00 0.00 S ATOM 0 H CYS A 14 4.655 31.640 -8.155 1.00 0.00 H new ATOM 0 HA CYS A 14 2.064 32.625 -6.997 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.124 30.494 -6.181 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.849 30.320 -6.440 1.00 0.00 H new ATOM 178 N ASP A 15 3.152 34.470 -5.786 1.00 0.00 N ATOM 179 CA ASP A 15 3.801 35.571 -5.033 1.00 0.00 C ATOM 180 C ASP A 15 3.946 35.132 -3.577 1.00 0.00 C ATOM 181 O ASP A 15 2.973 35.060 -2.845 1.00 0.00 O ATOM 182 CB ASP A 15 2.933 36.829 -5.105 1.00 0.00 C ATOM 183 CG ASP A 15 3.441 37.740 -6.224 1.00 0.00 C ATOM 184 OD1 ASP A 15 4.509 37.464 -6.745 1.00 0.00 O ATOM 185 OD2 ASP A 15 2.754 38.697 -6.540 1.00 0.00 O ATOM 0 H ASP A 15 2.168 34.618 -6.012 1.00 0.00 H new ATOM 0 HA ASP A 15 4.778 35.794 -5.461 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.894 36.556 -5.288 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.960 37.357 -4.152 1.00 0.00 H new ATOM 190 N ALA A 16 5.146 34.823 -3.158 1.00 0.00 N ATOM 191 CA ALA A 16 5.358 34.378 -1.752 1.00 0.00 C ATOM 192 C ALA A 16 4.837 35.455 -0.803 1.00 0.00 C ATOM 193 O ALA A 16 4.242 35.165 0.216 1.00 0.00 O ATOM 194 CB ALA A 16 6.852 34.160 -1.504 1.00 0.00 C ATOM 0 H ALA A 16 5.989 34.860 -3.732 1.00 0.00 H new ATOM 0 HA ALA A 16 4.824 33.444 -1.578 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.006 33.835 -0.475 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.226 33.397 -2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.389 35.093 -1.674 1.00 0.00 H new ATOM 200 N ALA A 17 5.051 36.697 -1.135 1.00 0.00 N ATOM 201 CA ALA A 17 4.562 37.793 -0.258 1.00 0.00 C ATOM 202 C ALA A 17 3.095 37.542 0.077 1.00 0.00 C ATOM 203 O ALA A 17 2.610 37.924 1.123 1.00 0.00 O ATOM 204 CB ALA A 17 4.683 39.125 -0.999 1.00 0.00 C ATOM 0 H ALA A 17 5.543 36.999 -1.976 1.00 0.00 H new ATOM 0 HA ALA A 17 5.154 37.826 0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.325 39.931 -0.359 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.727 39.304 -1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.084 39.091 -1.909 1.00 0.00 H new ATOM 210 N THR A 18 2.385 36.905 -0.811 1.00 0.00 N ATOM 211 CA THR A 18 0.946 36.632 -0.555 1.00 0.00 C ATOM 212 C THR A 18 0.697 35.123 -0.468 1.00 0.00 C ATOM 213 O THR A 18 -0.279 34.691 0.112 1.00 0.00 O ATOM 214 CB THR A 18 0.110 37.222 -1.694 1.00 0.00 C ATOM 215 OG1 THR A 18 0.297 36.443 -2.867 1.00 0.00 O ATOM 216 CG2 THR A 18 0.548 38.663 -1.960 1.00 0.00 C ATOM 0 H THR A 18 2.740 36.562 -1.703 1.00 0.00 H new ATOM 0 HA THR A 18 0.660 37.090 0.392 1.00 0.00 H new ATOM 0 HB THR A 18 -0.944 37.213 -1.414 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.209 36.084 -2.880 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.048 39.081 -2.771 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.404 39.259 -1.059 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.601 38.677 -2.240 1.00 0.00 H new ATOM 224 N CYS A 19 1.550 34.317 -1.057 1.00 0.00 N ATOM 225 CA CYS A 19 1.332 32.844 -1.016 1.00 0.00 C ATOM 226 C CYS A 19 0.302 32.487 -2.085 1.00 0.00 C ATOM 227 O CYS A 19 -0.183 31.375 -2.155 1.00 0.00 O ATOM 228 CB CYS A 19 0.813 32.435 0.366 1.00 0.00 C ATOM 229 SG CYS A 19 1.217 30.701 0.694 1.00 0.00 S ATOM 0 H CYS A 19 2.384 34.619 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 19 2.268 32.317 -1.204 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.256 33.071 1.132 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.266 32.581 0.416 1.00 0.00 H new ATOM 234 N LYS A 20 -0.025 33.429 -2.929 1.00 0.00 N ATOM 235 CA LYS A 20 -1.018 33.161 -4.007 1.00 0.00 C ATOM 236 C LYS A 20 -0.305 33.253 -5.350 1.00 0.00 C ATOM 237 O LYS A 20 0.902 33.145 -5.416 1.00 0.00 O ATOM 238 CB LYS A 20 -2.146 34.194 -3.934 1.00 0.00 C ATOM 239 CG LYS A 20 -3.484 33.481 -3.725 1.00 0.00 C ATOM 240 CD LYS A 20 -4.074 33.082 -5.079 1.00 0.00 C ATOM 241 CE LYS A 20 -4.420 34.340 -5.878 1.00 0.00 C ATOM 242 NZ LYS A 20 -5.234 33.962 -7.068 1.00 0.00 N ATOM 0 H LYS A 20 0.355 34.376 -2.917 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.450 32.168 -3.887 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.962 34.891 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.175 34.781 -4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.342 32.596 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -4.176 34.135 -3.194 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.360 32.472 -5.633 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.967 32.474 -4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.973 35.041 -5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.508 34.846 -6.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.470 34.816 -7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.690 33.309 -7.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.110 33.497 -6.756 1.00 0.00 H new ATOM 256 N LEU A 21 -1.018 33.442 -6.428 1.00 0.00 N ATOM 257 CA LEU A 21 -0.322 33.520 -7.741 1.00 0.00 C ATOM 258 C LEU A 21 -0.648 34.769 -8.486 1.00 0.00 C ATOM 259 O LEU A 21 -1.550 35.519 -8.170 1.00 0.00 O ATOM 260 CB LEU A 21 -0.781 32.421 -8.683 1.00 0.00 C ATOM 261 CG LEU A 21 -0.007 31.132 -8.431 1.00 0.00 C ATOM 262 CD1 LEU A 21 -0.611 30.419 -7.232 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.120 30.219 -9.647 1.00 0.00 C ATOM 0 H LEU A 21 -2.033 33.544 -6.456 1.00 0.00 H new ATOM 0 HA LEU A 21 0.736 33.454 -7.486 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.848 32.242 -8.548 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.640 32.739 -9.716 1.00 0.00 H new ATOM 0 HG LEU A 21 1.040 31.370 -8.245 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.064 29.495 -7.044 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -0.547 31.063 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -1.656 30.186 -7.436 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.434 29.299 -9.464 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -1.168 29.981 -9.827 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.293 30.723 -10.520 1.00 0.00 H new ATOM 275 N ARG A 22 0.041 34.909 -9.564 1.00 0.00 N ATOM 276 CA ARG A 22 -0.241 36.007 -10.475 1.00 0.00 C ATOM 277 C ARG A 22 -1.282 35.438 -11.447 1.00 0.00 C ATOM 278 O ARG A 22 -1.046 34.408 -12.043 1.00 0.00 O ATOM 279 CB ARG A 22 1.030 36.399 -11.233 1.00 0.00 C ATOM 280 CG ARG A 22 1.277 37.900 -11.075 1.00 0.00 C ATOM 281 CD ARG A 22 2.606 38.268 -11.736 1.00 0.00 C ATOM 282 NE ARG A 22 2.717 39.749 -11.841 1.00 0.00 N ATOM 283 CZ ARG A 22 3.092 40.296 -12.964 1.00 0.00 C ATOM 284 NH1 ARG A 22 3.870 39.639 -13.781 1.00 0.00 N ATOM 285 NH2 ARG A 22 2.690 41.498 -13.272 1.00 0.00 N ATOM 0 H ARG A 22 0.801 34.293 -9.851 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.595 36.900 -9.959 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.882 35.837 -10.850 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.929 36.146 -12.288 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.463 38.464 -11.531 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.297 38.167 -10.018 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.437 37.871 -11.152 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.669 37.817 -12.726 1.00 0.00 H new ATOM 0 HE ARG A 22 2.500 40.335 -11.035 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.184 38.699 -13.541 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.164 40.066 -14.660 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.082 42.011 -12.634 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.984 41.925 -14.151 1.00 0.00 H new ATOM 299 N PRO A 23 -2.395 36.104 -11.566 1.00 0.00 N ATOM 300 CA PRO A 23 -3.498 35.685 -12.451 1.00 0.00 C ATOM 301 C PRO A 23 -3.014 35.517 -13.891 1.00 0.00 C ATOM 302 O PRO A 23 -3.386 36.245 -14.790 1.00 0.00 O ATOM 303 CB PRO A 23 -4.537 36.804 -12.279 1.00 0.00 C ATOM 304 CG PRO A 23 -3.756 38.004 -11.696 1.00 0.00 C ATOM 305 CD PRO A 23 -2.636 37.357 -10.865 1.00 0.00 C ATOM 0 HA PRO A 23 -3.918 34.710 -12.202 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.998 37.061 -13.232 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -5.340 36.495 -11.609 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -3.351 38.637 -12.486 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -4.396 38.634 -11.079 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -1.743 37.981 -10.835 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.944 37.190 -9.833 1.00 0.00 H new ATOM 313 N GLY A 24 -2.187 34.530 -14.090 1.00 0.00 N ATOM 314 CA GLY A 24 -1.641 34.229 -15.436 1.00 0.00 C ATOM 315 C GLY A 24 -1.757 32.719 -15.678 1.00 0.00 C ATOM 316 O GLY A 24 -2.124 32.282 -16.751 1.00 0.00 O ATOM 0 H GLY A 24 -1.860 33.904 -13.354 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.191 34.779 -16.200 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -0.600 34.545 -15.502 1.00 0.00 H new ATOM 320 N ALA A 25 -1.456 31.913 -14.683 1.00 0.00 N ATOM 321 CA ALA A 25 -1.563 30.441 -14.869 1.00 0.00 C ATOM 322 C ALA A 25 -2.729 29.918 -14.016 1.00 0.00 C ATOM 323 O ALA A 25 -3.841 30.393 -14.128 1.00 0.00 O ATOM 324 CB ALA A 25 -0.249 29.783 -14.444 1.00 0.00 C ATOM 0 H ALA A 25 -1.144 32.215 -13.760 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.751 30.202 -15.916 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.322 28.704 -14.578 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.566 30.170 -15.055 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.053 30.005 -13.395 1.00 0.00 H new ATOM 330 N GLN A 26 -2.499 28.951 -13.166 1.00 0.00 N ATOM 331 CA GLN A 26 -3.613 28.429 -12.326 1.00 0.00 C ATOM 332 C GLN A 26 -3.074 28.015 -10.956 1.00 0.00 C ATOM 333 O GLN A 26 -3.682 28.269 -9.935 1.00 0.00 O ATOM 334 CB GLN A 26 -4.245 27.215 -13.012 1.00 0.00 C ATOM 335 CG GLN A 26 -5.755 27.426 -13.127 1.00 0.00 C ATOM 336 CD GLN A 26 -6.039 28.554 -14.120 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.380 29.652 -13.728 1.00 0.00 O ATOM 338 NE2 GLN A 26 -5.914 28.328 -15.400 1.00 0.00 N ATOM 0 H GLN A 26 -1.594 28.504 -13.019 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.364 29.208 -12.199 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -3.810 27.075 -14.002 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.035 26.311 -12.441 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.237 26.506 -13.458 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.174 27.672 -12.151 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.628 27.406 -15.730 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.103 29.073 -16.070 1.00 0.00 H new ATOM 347 N CYS A 27 -1.938 27.377 -10.927 1.00 0.00 N ATOM 348 CA CYS A 27 -1.358 26.943 -9.626 1.00 0.00 C ATOM 349 C CYS A 27 0.167 27.024 -9.706 1.00 0.00 C ATOM 350 O CYS A 27 0.751 26.852 -10.755 1.00 0.00 O ATOM 351 CB CYS A 27 -1.790 25.500 -9.339 1.00 0.00 C ATOM 352 SG CYS A 27 -0.775 24.797 -8.012 1.00 0.00 S ATOM 0 H CYS A 27 -1.385 27.137 -11.750 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.712 27.591 -8.824 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.842 25.477 -9.054 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.691 24.896 -10.241 1.00 0.00 H new ATOM 357 N GLY A 28 0.817 27.283 -8.605 1.00 0.00 N ATOM 358 CA GLY A 28 2.305 27.372 -8.622 1.00 0.00 C ATOM 359 C GLY A 28 2.894 26.152 -7.919 1.00 0.00 C ATOM 360 O GLY A 28 3.964 25.685 -8.255 1.00 0.00 O ATOM 0 H GLY A 28 0.383 27.437 -7.695 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.666 27.423 -9.649 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.631 28.285 -8.124 1.00 0.00 H new ATOM 364 N GLU A 29 2.203 25.629 -6.946 1.00 0.00 N ATOM 365 CA GLU A 29 2.724 24.438 -6.225 1.00 0.00 C ATOM 366 C GLU A 29 1.568 23.491 -5.898 1.00 0.00 C ATOM 367 O GLU A 29 0.482 23.915 -5.555 1.00 0.00 O ATOM 368 CB GLU A 29 3.404 24.885 -4.930 1.00 0.00 C ATOM 369 CG GLU A 29 3.974 23.664 -4.212 1.00 0.00 C ATOM 370 CD GLU A 29 5.430 23.932 -3.828 1.00 0.00 C ATOM 371 OE1 GLU A 29 6.253 24.007 -4.725 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.698 24.057 -2.645 1.00 0.00 O ATOM 0 H GLU A 29 1.301 25.975 -6.620 1.00 0.00 H new ATOM 0 HA GLU A 29 3.447 23.919 -6.854 1.00 0.00 H new ATOM 0 HB2 GLU A 29 4.200 25.596 -5.150 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.688 25.397 -4.288 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.386 23.446 -3.321 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.912 22.788 -4.857 1.00 0.00 H new ATOM 379 N GLY A 30 1.792 22.209 -6.003 1.00 0.00 N ATOM 380 CA GLY A 30 0.707 21.233 -5.700 1.00 0.00 C ATOM 381 C GLY A 30 1.027 19.894 -6.370 1.00 0.00 C ATOM 382 O GLY A 30 1.934 19.792 -7.171 1.00 0.00 O ATOM 0 H GLY A 30 2.680 21.795 -6.286 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.613 21.100 -4.622 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.250 21.613 -6.059 1.00 0.00 H new ATOM 386 N LEU A 31 0.290 18.866 -6.047 1.00 0.00 N ATOM 387 CA LEU A 31 0.553 17.535 -6.667 1.00 0.00 C ATOM 388 C LEU A 31 -0.019 17.507 -8.086 1.00 0.00 C ATOM 389 O LEU A 31 0.029 16.500 -8.764 1.00 0.00 O ATOM 390 CB LEU A 31 -0.111 16.442 -5.828 1.00 0.00 C ATOM 391 CG LEU A 31 0.940 15.764 -4.950 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.250 14.808 -3.976 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.911 14.979 -5.835 1.00 0.00 C ATOM 0 H LEU A 31 -0.482 18.890 -5.381 1.00 0.00 H new ATOM 0 HA LEU A 31 1.628 17.361 -6.707 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.896 16.872 -5.207 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.586 15.707 -6.478 1.00 0.00 H new ATOM 0 HG LEU A 31 1.489 16.520 -4.388 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.999 14.324 -3.349 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.443 15.367 -3.347 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.298 14.051 -4.536 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.662 14.494 -5.211 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.362 14.222 -6.396 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.402 15.660 -6.530 1.00 0.00 H new ATOM 405 N CYS A 32 -0.562 18.602 -8.539 1.00 0.00 N ATOM 406 CA CYS A 32 -1.139 18.636 -9.911 1.00 0.00 C ATOM 407 C CYS A 32 -0.964 20.038 -10.497 1.00 0.00 C ATOM 408 O CYS A 32 -1.886 20.617 -11.036 1.00 0.00 O ATOM 409 CB CYS A 32 -2.627 18.286 -9.840 1.00 0.00 C ATOM 410 SG CYS A 32 -2.862 16.877 -8.727 1.00 0.00 S ATOM 0 H CYS A 32 -0.631 19.476 -8.018 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.628 17.913 -10.547 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.197 19.144 -9.483 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.003 18.045 -10.834 1.00 0.00 H new ATOM 415 N CYS A 33 0.215 20.591 -10.391 1.00 0.00 N ATOM 416 CA CYS A 33 0.450 21.957 -10.939 1.00 0.00 C ATOM 417 C CYS A 33 1.611 21.920 -11.938 1.00 0.00 C ATOM 418 O CYS A 33 2.759 22.081 -11.575 1.00 0.00 O ATOM 419 CB CYS A 33 0.792 22.916 -9.794 1.00 0.00 C ATOM 420 SG CYS A 33 -0.523 22.867 -8.550 1.00 0.00 S ATOM 0 H CYS A 33 1.024 20.156 -9.949 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.451 22.302 -11.446 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.744 22.636 -9.343 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.907 23.930 -10.177 1.00 0.00 H new ATOM 425 N GLU A 34 1.318 21.719 -13.194 1.00 0.00 N ATOM 426 CA GLU A 34 2.400 21.684 -14.216 1.00 0.00 C ATOM 427 C GLU A 34 2.287 22.934 -15.085 1.00 0.00 C ATOM 428 O GLU A 34 1.213 23.310 -15.510 1.00 0.00 O ATOM 429 CB GLU A 34 2.248 20.437 -15.089 1.00 0.00 C ATOM 430 CG GLU A 34 3.185 20.542 -16.294 1.00 0.00 C ATOM 431 CD GLU A 34 2.368 20.479 -17.586 1.00 0.00 C ATOM 432 OE1 GLU A 34 1.610 19.536 -17.738 1.00 0.00 O ATOM 433 OE2 GLU A 34 2.514 21.375 -18.402 1.00 0.00 O ATOM 0 H GLU A 34 0.375 21.577 -13.556 1.00 0.00 H new ATOM 0 HA GLU A 34 3.373 21.655 -13.726 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.481 19.544 -14.510 1.00 0.00 H new ATOM 0 HB3 GLU A 34 1.216 20.338 -15.425 1.00 0.00 H new ATOM 0 HG2 GLU A 34 3.745 21.476 -16.251 1.00 0.00 H new ATOM 0 HG3 GLU A 34 3.914 19.732 -16.273 1.00 0.00 H new ATOM 440 N GLN A 35 3.380 23.590 -15.345 1.00 0.00 N ATOM 441 CA GLN A 35 3.320 24.821 -16.175 1.00 0.00 C ATOM 442 C GLN A 35 2.552 25.898 -15.408 1.00 0.00 C ATOM 443 O GLN A 35 1.872 26.723 -15.984 1.00 0.00 O ATOM 444 CB GLN A 35 2.605 24.520 -17.495 1.00 0.00 C ATOM 445 CG GLN A 35 3.625 24.499 -18.635 1.00 0.00 C ATOM 446 CD GLN A 35 4.414 25.811 -18.641 1.00 0.00 C ATOM 447 OE1 GLN A 35 3.848 26.875 -18.488 1.00 0.00 O ATOM 448 NE2 GLN A 35 5.707 25.778 -18.810 1.00 0.00 N ATOM 0 H GLN A 35 4.310 23.328 -15.020 1.00 0.00 H new ATOM 0 HA GLN A 35 4.330 25.170 -16.390 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.093 23.560 -17.433 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.843 25.275 -17.688 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.304 23.655 -18.514 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.116 24.364 -19.590 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.182 24.884 -18.938 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.243 26.646 -18.814 1.00 0.00 H new ATOM 457 N CYS A 36 2.656 25.886 -14.106 1.00 0.00 N ATOM 458 CA CYS A 36 1.938 26.899 -13.280 1.00 0.00 C ATOM 459 C CYS A 36 0.426 26.731 -13.448 1.00 0.00 C ATOM 460 O CYS A 36 -0.349 27.561 -13.015 1.00 0.00 O ATOM 461 CB CYS A 36 2.345 28.306 -13.719 1.00 0.00 C ATOM 462 SG CYS A 36 4.006 28.673 -13.106 1.00 0.00 S ATOM 0 H CYS A 36 3.211 25.214 -13.576 1.00 0.00 H new ATOM 0 HA CYS A 36 2.203 26.755 -12.233 1.00 0.00 H new ATOM 0 HB2 CYS A 36 2.323 28.380 -14.806 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.634 29.038 -13.335 1.00 0.00 H new ATOM 467 N LYS A 37 -0.003 25.668 -14.070 1.00 0.00 N ATOM 468 CA LYS A 37 -1.466 25.457 -14.260 1.00 0.00 C ATOM 469 C LYS A 37 -1.878 24.130 -13.623 1.00 0.00 C ATOM 470 O LYS A 37 -1.049 23.324 -13.251 1.00 0.00 O ATOM 471 CB LYS A 37 -1.788 25.427 -15.755 1.00 0.00 C ATOM 472 CG LYS A 37 -1.343 26.740 -16.399 1.00 0.00 C ATOM 473 CD LYS A 37 -1.026 26.503 -17.877 1.00 0.00 C ATOM 474 CE LYS A 37 -2.154 27.073 -18.738 1.00 0.00 C ATOM 475 NZ LYS A 37 -2.061 28.560 -18.756 1.00 0.00 N ATOM 0 H LYS A 37 0.595 24.937 -14.455 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.014 26.272 -13.787 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.282 24.587 -16.230 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.858 25.280 -15.905 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.128 27.490 -16.300 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -0.464 27.129 -15.886 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.080 26.977 -18.138 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.911 25.436 -18.069 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.085 26.681 -19.753 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.121 26.763 -18.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.610 28.933 -19.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.442 28.942 -17.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.066 28.844 -18.857 1.00 0.00 H new ATOM 489 N PHE A 38 -3.156 23.895 -13.495 1.00 0.00 N ATOM 490 CA PHE A 38 -3.622 22.620 -12.883 1.00 0.00 C ATOM 491 C PHE A 38 -3.312 21.459 -13.827 1.00 0.00 C ATOM 492 O PHE A 38 -3.564 21.527 -15.013 1.00 0.00 O ATOM 493 CB PHE A 38 -5.131 22.682 -12.651 1.00 0.00 C ATOM 494 CG PHE A 38 -5.451 23.772 -11.655 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.760 23.834 -10.438 1.00 0.00 C ATOM 496 CD2 PHE A 38 -6.440 24.719 -11.946 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.058 24.844 -9.514 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.737 25.728 -11.022 1.00 0.00 C ATOM 499 CZ PHE A 38 -6.046 25.790 -9.807 1.00 0.00 C ATOM 0 H PHE A 38 -3.897 24.532 -13.788 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.110 22.471 -11.932 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.645 22.875 -13.593 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.491 21.722 -12.282 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.998 23.103 -10.212 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.974 24.671 -12.884 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.525 24.892 -8.576 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.500 26.459 -11.247 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.276 26.569 -9.095 1.00 0.00 H new ATOM 509 N SER A 39 -2.775 20.388 -13.311 1.00 0.00 N ATOM 510 CA SER A 39 -2.466 19.226 -14.185 1.00 0.00 C ATOM 511 C SER A 39 -3.758 18.744 -14.845 1.00 0.00 C ATOM 512 O SER A 39 -4.801 18.693 -14.223 1.00 0.00 O ATOM 513 CB SER A 39 -1.869 18.097 -13.344 1.00 0.00 C ATOM 514 OG SER A 39 -0.513 17.895 -13.722 1.00 0.00 O ATOM 0 H SER A 39 -2.538 20.269 -12.326 1.00 0.00 H new ATOM 0 HA SER A 39 -1.748 19.521 -14.950 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.930 18.346 -12.285 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.439 17.180 -13.489 1.00 0.00 H new ATOM 0 HG SER A 39 0.028 17.727 -12.922 1.00 0.00 H new ATOM 520 N ARG A 40 -3.701 18.399 -16.102 1.00 0.00 N ATOM 521 CA ARG A 40 -4.924 17.927 -16.810 1.00 0.00 C ATOM 522 C ARG A 40 -5.723 16.999 -15.892 1.00 0.00 C ATOM 523 O ARG A 40 -5.209 16.477 -14.923 1.00 0.00 O ATOM 524 CB ARG A 40 -4.522 17.167 -18.076 1.00 0.00 C ATOM 525 CG ARG A 40 -3.794 18.115 -19.030 1.00 0.00 C ATOM 526 CD ARG A 40 -3.224 17.318 -20.206 1.00 0.00 C ATOM 527 NE ARG A 40 -1.737 17.406 -20.191 1.00 0.00 N ATOM 528 CZ ARG A 40 -1.116 18.114 -21.096 1.00 0.00 C ATOM 529 NH1 ARG A 40 -1.522 18.089 -22.336 1.00 0.00 N ATOM 530 NH2 ARG A 40 -0.088 18.844 -20.760 1.00 0.00 N ATOM 0 H ARG A 40 -2.855 18.424 -16.672 1.00 0.00 H new ATOM 0 HA ARG A 40 -5.538 18.786 -17.081 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -3.877 16.326 -17.819 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.406 16.754 -18.561 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.480 18.880 -19.394 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -2.991 18.632 -18.504 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -3.538 16.276 -20.139 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.613 17.709 -21.146 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.204 16.914 -19.474 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -2.324 17.517 -22.598 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.037 18.642 -23.043 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.230 18.861 -19.791 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.397 19.397 -21.466 1.00 0.00 H new ATOM 544 N ALA A 41 -6.976 16.793 -16.188 1.00 0.00 N ATOM 545 CA ALA A 41 -7.808 15.903 -15.331 1.00 0.00 C ATOM 546 C ALA A 41 -7.278 14.471 -15.414 1.00 0.00 C ATOM 547 O ALA A 41 -6.798 14.035 -16.441 1.00 0.00 O ATOM 548 CB ALA A 41 -9.258 15.938 -15.816 1.00 0.00 C ATOM 0 H ALA A 41 -7.460 17.203 -16.987 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.761 16.248 -14.298 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -9.867 15.287 -15.189 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.637 16.958 -15.756 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.304 15.594 -16.849 1.00 0.00 H new ATOM 554 N GLY A 42 -7.363 13.737 -14.339 1.00 0.00 N ATOM 555 CA GLY A 42 -6.866 12.332 -14.354 1.00 0.00 C ATOM 556 C GLY A 42 -5.343 12.324 -14.208 1.00 0.00 C ATOM 557 O GLY A 42 -4.676 11.400 -14.630 1.00 0.00 O ATOM 0 H GLY A 42 -7.755 14.049 -13.451 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.322 11.766 -13.542 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.155 11.844 -15.285 1.00 0.00 H new ATOM 561 N LYS A 43 -4.785 13.342 -13.613 1.00 0.00 N ATOM 562 CA LYS A 43 -3.304 13.379 -13.444 1.00 0.00 C ATOM 563 C LYS A 43 -2.915 12.542 -12.223 1.00 0.00 C ATOM 564 O LYS A 43 -3.363 12.783 -11.124 1.00 0.00 O ATOM 565 CB LYS A 43 -2.845 14.825 -13.239 1.00 0.00 C ATOM 566 CG LYS A 43 -1.401 14.841 -12.731 1.00 0.00 C ATOM 567 CD LYS A 43 -0.487 14.165 -13.755 1.00 0.00 C ATOM 568 CE LYS A 43 -0.058 15.187 -14.810 1.00 0.00 C ATOM 569 NZ LYS A 43 0.460 14.473 -16.011 1.00 0.00 N ATOM 0 H LYS A 43 -5.287 14.147 -13.238 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.826 12.973 -14.335 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.917 15.376 -14.177 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -3.498 15.326 -12.524 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.076 15.868 -12.561 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.336 14.324 -11.774 1.00 0.00 H new ATOM 0 HD2 LYS A 43 0.390 13.750 -13.258 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.008 13.333 -14.230 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.903 15.818 -15.085 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.711 15.844 -14.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.752 15.167 -16.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.277 13.889 -15.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.287 13.864 -16.402 1.00 0.00 H new ATOM 583 N ILE A 44 -2.082 11.558 -12.408 1.00 0.00 N ATOM 584 CA ILE A 44 -1.672 10.711 -11.255 1.00 0.00 C ATOM 585 C ILE A 44 -0.999 11.583 -10.192 1.00 0.00 C ATOM 586 O ILE A 44 0.024 12.193 -10.432 1.00 0.00 O ATOM 587 CB ILE A 44 -0.690 9.647 -11.738 1.00 0.00 C ATOM 588 CG1 ILE A 44 -1.386 8.734 -12.751 1.00 0.00 C ATOM 589 CG2 ILE A 44 -0.208 8.814 -10.548 1.00 0.00 C ATOM 590 CD1 ILE A 44 -2.392 7.839 -12.026 1.00 0.00 C ATOM 0 H ILE A 44 -1.668 11.304 -13.305 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.550 10.231 -10.824 1.00 0.00 H new ATOM 0 HB ILE A 44 0.165 10.131 -12.210 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -1.895 9.333 -13.506 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -0.649 8.123 -13.272 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.493 8.055 -10.895 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.288 9.463 -9.827 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.061 8.330 -10.073 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -2.887 7.189 -12.748 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.871 7.230 -11.287 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -3.136 8.459 -11.526 1.00 0.00 H new ATOM 602 N CYS A 45 -1.570 11.649 -9.019 1.00 0.00 N ATOM 603 CA CYS A 45 -0.965 12.482 -7.940 1.00 0.00 C ATOM 604 C CYS A 45 -0.458 11.578 -6.815 1.00 0.00 C ATOM 605 O CYS A 45 0.157 12.033 -5.871 1.00 0.00 O ATOM 606 CB CYS A 45 -2.019 13.440 -7.380 1.00 0.00 C ATOM 607 SG CYS A 45 -3.584 12.559 -7.155 1.00 0.00 S ATOM 0 H CYS A 45 -2.429 11.162 -8.762 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.133 13.053 -8.352 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.682 13.851 -6.429 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.158 14.281 -8.059 1.00 0.00 H new ATOM 612 N ARG A 46 -0.709 10.300 -6.904 1.00 0.00 N ATOM 613 CA ARG A 46 -0.238 9.378 -5.832 1.00 0.00 C ATOM 614 C ARG A 46 -0.186 7.950 -6.370 1.00 0.00 C ATOM 615 O ARG A 46 -0.869 7.602 -7.313 1.00 0.00 O ATOM 616 CB ARG A 46 -1.201 9.442 -4.645 1.00 0.00 C ATOM 617 CG ARG A 46 -0.418 9.738 -3.365 1.00 0.00 C ATOM 618 CD ARG A 46 -1.381 9.781 -2.177 1.00 0.00 C ATOM 619 NE ARG A 46 -1.445 11.168 -1.637 1.00 0.00 N ATOM 620 CZ ARG A 46 -2.542 11.600 -1.075 1.00 0.00 C ATOM 621 NH1 ARG A 46 -3.031 10.979 -0.037 1.00 0.00 N ATOM 622 NH2 ARG A 46 -3.150 12.651 -1.553 1.00 0.00 N ATOM 0 H ARG A 46 -1.217 9.856 -7.669 1.00 0.00 H new ATOM 0 HA ARG A 46 0.759 9.678 -5.509 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.950 10.216 -4.813 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.736 8.497 -4.546 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.341 8.972 -3.205 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.105 10.690 -3.458 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.373 9.455 -2.488 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.048 9.092 -1.400 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.632 11.780 -1.706 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.557 10.156 0.335 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.888 11.316 0.402 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.769 13.135 -2.366 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.007 12.988 -1.114 1.00 0.00 H new ATOM 636 N ILE A 47 0.625 7.118 -5.775 1.00 0.00 N ATOM 637 CA ILE A 47 0.728 5.712 -6.250 1.00 0.00 C ATOM 638 C ILE A 47 0.881 4.773 -5.049 1.00 0.00 C ATOM 639 O ILE A 47 1.962 4.289 -4.777 1.00 0.00 O ATOM 640 CB ILE A 47 1.946 5.582 -7.162 1.00 0.00 C ATOM 641 CG1 ILE A 47 2.047 4.145 -7.674 1.00 0.00 C ATOM 642 CG2 ILE A 47 3.211 5.932 -6.380 1.00 0.00 C ATOM 643 CD1 ILE A 47 2.567 4.158 -9.112 1.00 0.00 C ATOM 0 H ILE A 47 1.220 7.353 -4.981 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.173 5.443 -6.801 1.00 0.00 H new ATOM 0 HB ILE A 47 1.841 6.264 -8.006 1.00 0.00 H new ATOM 0 HG12 ILE A 47 2.717 3.566 -7.038 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.071 3.662 -7.632 1.00 0.00 H new ATOM 0 HG21 ILE A 47 4.079 5.839 -7.032 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.141 6.956 -6.014 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.317 5.251 -5.535 1.00 0.00 H new ATOM 0 HD11 ILE A 47 2.641 3.135 -9.481 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.880 4.723 -9.742 1.00 0.00 H new ATOM 0 HD13 ILE A 47 3.551 4.625 -9.139 1.00 0.00 H new ATOM 655 N PRO A 48 -0.213 4.540 -4.371 1.00 0.00 N ATOM 656 CA PRO A 48 -0.242 3.653 -3.194 1.00 0.00 C ATOM 657 C PRO A 48 -0.217 2.190 -3.641 1.00 0.00 C ATOM 658 O PRO A 48 -1.236 1.611 -3.958 1.00 0.00 O ATOM 659 CB PRO A 48 -1.570 4.001 -2.515 1.00 0.00 C ATOM 660 CG PRO A 48 -2.467 4.630 -3.608 1.00 0.00 C ATOM 661 CD PRO A 48 -1.521 5.135 -4.714 1.00 0.00 C ATOM 0 HA PRO A 48 0.612 3.784 -2.529 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.037 3.110 -2.095 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -1.414 4.698 -1.692 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -3.169 3.896 -4.003 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.059 5.449 -3.200 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.857 4.817 -5.701 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -1.472 6.224 -4.729 1.00 0.00 H new ATOM 669 N ARG A 49 0.941 1.591 -3.680 1.00 0.00 N ATOM 670 CA ARG A 49 1.030 0.169 -4.119 1.00 0.00 C ATOM 671 C ARG A 49 0.808 -0.763 -2.926 1.00 0.00 C ATOM 672 O ARG A 49 1.267 -1.889 -2.916 1.00 0.00 O ATOM 673 CB ARG A 49 2.416 -0.090 -4.714 1.00 0.00 C ATOM 674 CG ARG A 49 2.316 -0.159 -6.239 1.00 0.00 C ATOM 675 CD ARG A 49 3.702 -0.429 -6.829 1.00 0.00 C ATOM 676 NE ARG A 49 3.560 -0.887 -8.241 1.00 0.00 N ATOM 677 CZ ARG A 49 4.058 -0.171 -9.212 1.00 0.00 C ATOM 678 NH1 ARG A 49 3.561 1.006 -9.477 1.00 0.00 N ATOM 679 NH2 ARG A 49 5.054 -0.632 -9.919 1.00 0.00 N ATOM 0 H ARG A 49 1.829 2.024 -3.427 1.00 0.00 H new ATOM 0 HA ARG A 49 0.263 -0.023 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.103 0.704 -4.420 1.00 0.00 H new ATOM 0 HB3 ARG A 49 2.822 -1.023 -4.324 1.00 0.00 H new ATOM 0 HG2 ARG A 49 1.624 -0.948 -6.533 1.00 0.00 H new ATOM 0 HG3 ARG A 49 1.918 0.777 -6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 49 4.309 0.475 -6.788 1.00 0.00 H new ATOM 0 HD3 ARG A 49 4.219 -1.187 -6.240 1.00 0.00 H new ATOM 0 HE ARG A 49 3.074 -1.760 -8.448 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.783 1.367 -8.925 1.00 0.00 H new ATOM 0 HH12 ARG A 49 3.951 1.565 -10.236 1.00 0.00 H new ATOM 0 HH21 ARG A 49 5.443 -1.552 -9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 49 5.443 -0.072 -10.678 1.00 0.00 H new ATOM 693 N LEU A 50 0.113 -0.312 -1.918 1.00 0.00 N ATOM 694 CA LEU A 50 -0.119 -1.196 -0.735 1.00 0.00 C ATOM 695 C LEU A 50 -1.602 -1.585 -0.615 1.00 0.00 C ATOM 696 O LEU A 50 -1.988 -2.236 0.334 1.00 0.00 O ATOM 697 CB LEU A 50 0.342 -0.504 0.561 1.00 0.00 C ATOM 698 CG LEU A 50 -0.098 0.967 0.601 1.00 0.00 C ATOM 699 CD1 LEU A 50 0.793 1.803 -0.319 1.00 0.00 C ATOM 700 CD2 LEU A 50 -1.562 1.094 0.162 1.00 0.00 C ATOM 0 H LEU A 50 -0.301 0.618 -1.859 1.00 0.00 H new ATOM 0 HA LEU A 50 0.468 -2.103 -0.883 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -0.069 -1.031 1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.428 -0.562 0.640 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.002 1.334 1.623 1.00 0.00 H new ATOM 0 HD11 LEU A 50 0.475 2.845 -0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 50 1.829 1.729 0.012 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.711 1.432 -1.341 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.862 2.141 0.195 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.671 0.717 -0.855 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -2.195 0.514 0.834 1.00 0.00 H new ATOM 712 N ASP A 51 -2.427 -1.211 -1.569 1.00 0.00 N ATOM 713 CA ASP A 51 -3.879 -1.576 -1.507 1.00 0.00 C ATOM 714 C ASP A 51 -4.692 -0.586 -2.351 1.00 0.00 C ATOM 715 O ASP A 51 -5.549 -0.972 -3.120 1.00 0.00 O ATOM 716 CB ASP A 51 -4.380 -1.526 -0.055 1.00 0.00 C ATOM 717 CG ASP A 51 -5.911 -1.494 -0.030 1.00 0.00 C ATOM 718 OD1 ASP A 51 -6.510 -2.059 -0.930 1.00 0.00 O ATOM 719 OD2 ASP A 51 -6.457 -0.904 0.888 1.00 0.00 O ATOM 0 H ASP A 51 -2.155 -0.668 -2.388 1.00 0.00 H new ATOM 0 HA ASP A 51 -4.003 -2.587 -1.895 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -4.017 -2.395 0.494 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -3.981 -0.644 0.446 1.00 0.00 H new ATOM 724 N MET A 52 -4.442 0.686 -2.197 1.00 0.00 N ATOM 725 CA MET A 52 -5.213 1.700 -2.973 1.00 0.00 C ATOM 726 C MET A 52 -4.630 1.845 -4.384 1.00 0.00 C ATOM 727 O MET A 52 -3.464 1.588 -4.601 1.00 0.00 O ATOM 728 CB MET A 52 -5.139 3.047 -2.253 1.00 0.00 C ATOM 729 CG MET A 52 -5.855 2.946 -0.905 1.00 0.00 C ATOM 730 SD MET A 52 -5.748 4.535 -0.042 1.00 0.00 S ATOM 731 CE MET A 52 -7.489 4.651 0.439 1.00 0.00 C ATOM 0 H MET A 52 -3.737 1.067 -1.567 1.00 0.00 H new ATOM 0 HA MET A 52 -6.251 1.376 -3.051 1.00 0.00 H new ATOM 0 HB2 MET A 52 -4.098 3.334 -2.103 1.00 0.00 H new ATOM 0 HB3 MET A 52 -5.599 3.824 -2.864 1.00 0.00 H new ATOM 0 HG2 MET A 52 -6.899 2.672 -1.056 1.00 0.00 H new ATOM 0 HG3 MET A 52 -5.403 2.160 -0.299 1.00 0.00 H new ATOM 0 HE1 MET A 52 -7.652 5.575 0.994 1.00 0.00 H new ATOM 0 HE2 MET A 52 -8.114 4.649 -0.454 1.00 0.00 H new ATOM 0 HE3 MET A 52 -7.751 3.799 1.067 1.00 0.00 H new ATOM 741 N PRO A 53 -5.468 2.264 -5.301 1.00 0.00 N ATOM 742 CA PRO A 53 -5.074 2.470 -6.707 1.00 0.00 C ATOM 743 C PRO A 53 -4.317 3.791 -6.860 1.00 0.00 C ATOM 744 O PRO A 53 -4.168 4.545 -5.919 1.00 0.00 O ATOM 745 CB PRO A 53 -6.411 2.521 -7.452 1.00 0.00 C ATOM 746 CG PRO A 53 -7.480 2.911 -6.403 1.00 0.00 C ATOM 747 CD PRO A 53 -6.887 2.569 -5.023 1.00 0.00 C ATOM 0 HA PRO A 53 -4.410 1.692 -7.084 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -6.377 3.250 -8.262 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -6.642 1.555 -7.902 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -7.719 3.972 -6.470 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -8.407 2.364 -6.573 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -6.986 3.404 -4.329 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -7.396 1.717 -4.571 1.00 0.00 H new ATOM 755 N ASP A 54 -3.841 4.077 -8.039 1.00 0.00 N ATOM 756 CA ASP A 54 -3.094 5.349 -8.256 1.00 0.00 C ATOM 757 C ASP A 54 -4.068 6.528 -8.196 1.00 0.00 C ATOM 758 O ASP A 54 -5.024 6.593 -8.944 1.00 0.00 O ATOM 759 CB ASP A 54 -2.424 5.314 -9.629 1.00 0.00 C ATOM 760 CG ASP A 54 -1.462 4.127 -9.698 1.00 0.00 C ATOM 761 OD1 ASP A 54 -0.660 3.986 -8.789 1.00 0.00 O ATOM 762 OD2 ASP A 54 -1.542 3.380 -10.659 1.00 0.00 O ATOM 0 H ASP A 54 -3.937 3.485 -8.864 1.00 0.00 H new ATOM 0 HA ASP A 54 -2.336 5.464 -7.482 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -3.178 5.230 -10.411 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -1.884 6.244 -9.805 1.00 0.00 H new ATOM 767 N ASP A 55 -3.834 7.460 -7.314 1.00 0.00 N ATOM 768 CA ASP A 55 -4.745 8.634 -7.209 1.00 0.00 C ATOM 769 C ASP A 55 -4.538 9.547 -8.420 1.00 0.00 C ATOM 770 O ASP A 55 -3.436 9.712 -8.904 1.00 0.00 O ATOM 771 CB ASP A 55 -4.434 9.406 -5.925 1.00 0.00 C ATOM 772 CG ASP A 55 -5.433 9.008 -4.837 1.00 0.00 C ATOM 773 OD1 ASP A 55 -6.592 9.366 -4.966 1.00 0.00 O ATOM 774 OD2 ASP A 55 -5.021 8.353 -3.894 1.00 0.00 O ATOM 0 H ASP A 55 -3.051 7.459 -6.661 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.780 8.293 -7.184 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.417 9.192 -5.596 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.490 10.479 -6.110 1.00 0.00 H new ATOM 779 N ARG A 56 -5.590 10.140 -8.917 1.00 0.00 N ATOM 780 CA ARG A 56 -5.451 11.038 -10.099 1.00 0.00 C ATOM 781 C ARG A 56 -6.017 12.422 -9.764 1.00 0.00 C ATOM 782 O ARG A 56 -6.863 12.564 -8.903 1.00 0.00 O ATOM 783 CB ARG A 56 -6.227 10.447 -11.278 1.00 0.00 C ATOM 784 CG ARG A 56 -5.286 9.598 -12.136 1.00 0.00 C ATOM 785 CD ARG A 56 -6.088 8.502 -12.840 1.00 0.00 C ATOM 786 NE ARG A 56 -6.929 9.109 -13.910 1.00 0.00 N ATOM 787 CZ ARG A 56 -7.966 8.463 -14.368 1.00 0.00 C ATOM 788 NH1 ARG A 56 -9.000 8.260 -13.599 1.00 0.00 N ATOM 789 NH2 ARG A 56 -7.970 8.021 -15.596 1.00 0.00 N ATOM 0 H ARG A 56 -6.539 10.041 -8.556 1.00 0.00 H new ATOM 0 HA ARG A 56 -4.397 11.131 -10.361 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -7.053 9.837 -10.914 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.661 11.246 -11.878 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.783 10.225 -12.872 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.511 9.153 -11.513 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.413 7.762 -13.270 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.718 7.979 -12.121 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.694 10.028 -14.284 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -8.998 8.606 -12.640 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -9.811 7.755 -13.957 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.162 8.181 -16.198 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.781 7.516 -15.954 1.00 0.00 H new ATOM 803 N CYS A 57 -5.558 13.443 -10.437 1.00 0.00 N ATOM 804 CA CYS A 57 -6.073 14.814 -10.155 1.00 0.00 C ATOM 805 C CYS A 57 -7.359 15.049 -10.951 1.00 0.00 C ATOM 806 O CYS A 57 -7.523 14.545 -12.046 1.00 0.00 O ATOM 807 CB CYS A 57 -5.030 15.854 -10.567 1.00 0.00 C ATOM 808 SG CYS A 57 -3.404 15.361 -9.948 1.00 0.00 S ATOM 0 H CYS A 57 -4.850 13.387 -11.169 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.277 14.907 -9.088 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.004 15.947 -11.653 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -5.300 16.832 -10.169 1.00 0.00 H new ATOM 813 N THR A 58 -8.269 15.810 -10.407 1.00 0.00 N ATOM 814 CA THR A 58 -9.548 16.080 -11.123 1.00 0.00 C ATOM 815 C THR A 58 -9.292 16.978 -12.334 1.00 0.00 C ATOM 816 O THR A 58 -10.140 17.138 -13.189 1.00 0.00 O ATOM 817 CB THR A 58 -10.523 16.778 -10.172 1.00 0.00 C ATOM 818 OG1 THR A 58 -9.936 17.981 -9.695 1.00 0.00 O ATOM 819 CG2 THR A 58 -10.834 15.858 -8.991 1.00 0.00 C ATOM 0 H THR A 58 -8.181 16.258 -9.495 1.00 0.00 H new ATOM 0 HA THR A 58 -9.974 15.136 -11.462 1.00 0.00 H new ATOM 0 HB THR A 58 -11.447 17.008 -10.703 1.00 0.00 H new ATOM 0 HG1 THR A 58 -10.276 18.177 -8.797 1.00 0.00 H new ATOM 0 HG21 THR A 58 -11.528 16.356 -8.315 1.00 0.00 H new ATOM 0 HG22 THR A 58 -11.284 14.935 -9.357 1.00 0.00 H new ATOM 0 HG23 THR A 58 -9.912 15.626 -8.458 1.00 0.00 H new ATOM 827 N GLY A 59 -8.134 17.572 -12.416 1.00 0.00 N ATOM 828 CA GLY A 59 -7.834 18.461 -13.573 1.00 0.00 C ATOM 829 C GLY A 59 -7.871 19.918 -13.111 1.00 0.00 C ATOM 830 O GLY A 59 -6.997 20.701 -13.425 1.00 0.00 O ATOM 0 H GLY A 59 -7.383 17.480 -11.732 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -6.854 18.223 -13.985 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.562 18.301 -14.368 1.00 0.00 H new ATOM 834 N GLN A 60 -8.874 20.286 -12.363 1.00 0.00 N ATOM 835 CA GLN A 60 -8.959 21.691 -11.878 1.00 0.00 C ATOM 836 C GLN A 60 -8.399 21.769 -10.456 1.00 0.00 C ATOM 837 O GLN A 60 -8.179 22.840 -9.925 1.00 0.00 O ATOM 838 CB GLN A 60 -10.419 22.150 -11.881 1.00 0.00 C ATOM 839 CG GLN A 60 -11.201 21.378 -10.817 1.00 0.00 C ATOM 840 CD GLN A 60 -12.701 21.518 -11.083 1.00 0.00 C ATOM 841 OE1 GLN A 60 -13.305 20.659 -11.694 1.00 0.00 O ATOM 842 NE2 GLN A 60 -13.333 22.573 -10.646 1.00 0.00 N ATOM 0 H GLN A 60 -9.636 19.676 -12.068 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.379 22.339 -12.535 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -10.475 23.220 -11.683 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -10.861 21.984 -12.864 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -10.915 20.326 -10.832 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -10.960 21.760 -9.825 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -12.827 23.295 -10.133 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -14.333 22.676 -10.818 1.00 0.00 H new ATOM 851 N SER A 61 -8.165 20.643 -9.838 1.00 0.00 N ATOM 852 CA SER A 61 -7.617 20.656 -8.452 1.00 0.00 C ATOM 853 C SER A 61 -6.089 20.587 -8.507 1.00 0.00 C ATOM 854 O SER A 61 -5.517 19.580 -8.877 1.00 0.00 O ATOM 855 CB SER A 61 -8.154 19.451 -7.678 1.00 0.00 C ATOM 856 OG SER A 61 -9.420 19.777 -7.123 1.00 0.00 O ATOM 0 H SER A 61 -8.329 19.717 -10.232 1.00 0.00 H new ATOM 0 HA SER A 61 -7.922 21.574 -7.950 1.00 0.00 H new ATOM 0 HB2 SER A 61 -8.245 18.590 -8.340 1.00 0.00 H new ATOM 0 HB3 SER A 61 -7.458 19.173 -6.887 1.00 0.00 H new ATOM 0 HG SER A 61 -9.768 19.006 -6.628 1.00 0.00 H new ATOM 862 N ALA A 62 -5.421 21.649 -8.145 1.00 0.00 N ATOM 863 CA ALA A 62 -3.931 21.640 -8.178 1.00 0.00 C ATOM 864 C ALA A 62 -3.408 20.580 -7.207 1.00 0.00 C ATOM 865 O ALA A 62 -2.551 19.786 -7.543 1.00 0.00 O ATOM 866 CB ALA A 62 -3.400 23.015 -7.766 1.00 0.00 C ATOM 0 H ALA A 62 -5.843 22.522 -7.828 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.592 21.409 -9.188 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -2.310 23.007 -7.791 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -3.773 23.771 -8.457 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -3.738 23.248 -6.756 1.00 0.00 H new ATOM 872 N ASP A 63 -3.918 20.558 -6.006 1.00 0.00 N ATOM 873 CA ASP A 63 -3.450 19.547 -5.016 1.00 0.00 C ATOM 874 C ASP A 63 -4.189 18.229 -5.249 1.00 0.00 C ATOM 875 O ASP A 63 -5.106 18.150 -6.042 1.00 0.00 O ATOM 876 CB ASP A 63 -3.736 20.047 -3.599 1.00 0.00 C ATOM 877 CG ASP A 63 -3.362 21.527 -3.493 1.00 0.00 C ATOM 878 OD1 ASP A 63 -2.266 21.871 -3.902 1.00 0.00 O ATOM 879 OD2 ASP A 63 -4.178 22.290 -3.003 1.00 0.00 O ATOM 0 H ASP A 63 -4.638 21.196 -5.668 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.378 19.391 -5.136 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -4.791 19.910 -3.360 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -3.166 19.465 -2.875 1.00 0.00 H new ATOM 884 N CYS A 64 -3.800 17.191 -4.560 1.00 0.00 N ATOM 885 CA CYS A 64 -4.480 15.879 -4.737 1.00 0.00 C ATOM 886 C CYS A 64 -5.147 15.472 -3.427 1.00 0.00 C ATOM 887 O CYS A 64 -4.484 15.278 -2.427 1.00 0.00 O ATOM 888 CB CYS A 64 -3.453 14.821 -5.146 1.00 0.00 C ATOM 889 SG CYS A 64 -4.283 13.230 -5.382 1.00 0.00 S ATOM 0 H CYS A 64 -3.039 17.196 -3.881 1.00 0.00 H new ATOM 0 HA CYS A 64 -5.238 15.963 -5.516 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.953 15.122 -6.066 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -2.683 14.731 -4.379 1.00 0.00 H new ATOM 894 N PRO A 65 -6.449 15.361 -3.474 1.00 0.00 N ATOM 895 CA PRO A 65 -7.250 14.982 -2.307 1.00 0.00 C ATOM 896 C PRO A 65 -7.167 13.473 -2.064 1.00 0.00 C ATOM 897 O PRO A 65 -6.458 12.762 -2.748 1.00 0.00 O ATOM 898 CB PRO A 65 -8.665 15.394 -2.704 1.00 0.00 C ATOM 899 CG PRO A 65 -8.698 15.462 -4.244 1.00 0.00 C ATOM 900 CD PRO A 65 -7.243 15.599 -4.700 1.00 0.00 C ATOM 0 HA PRO A 65 -6.914 15.453 -1.383 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -9.395 14.674 -2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -8.922 16.360 -2.269 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -9.154 14.565 -4.663 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -9.293 16.310 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -7.000 14.875 -5.477 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -7.048 16.588 -5.114 1.00 0.00 H new ATOM 908 N ARG A 66 -7.889 12.979 -1.095 1.00 0.00 N ATOM 909 CA ARG A 66 -7.854 11.517 -0.809 1.00 0.00 C ATOM 910 C ARG A 66 -9.072 10.841 -1.441 1.00 0.00 C ATOM 911 O ARG A 66 -10.125 11.434 -1.572 1.00 0.00 O ATOM 912 CB ARG A 66 -7.877 11.295 0.705 1.00 0.00 C ATOM 913 CG ARG A 66 -6.444 11.266 1.241 1.00 0.00 C ATOM 914 CD ARG A 66 -6.205 9.957 1.995 1.00 0.00 C ATOM 915 NE ARG A 66 -4.959 10.067 2.805 1.00 0.00 N ATOM 916 CZ ARG A 66 -4.598 9.083 3.582 1.00 0.00 C ATOM 917 NH1 ARG A 66 -5.040 7.877 3.355 1.00 0.00 N ATOM 918 NH2 ARG A 66 -3.795 9.305 4.587 1.00 0.00 N ATOM 0 H ARG A 66 -8.502 13.525 -0.489 1.00 0.00 H new ATOM 0 HA ARG A 66 -6.944 11.087 -1.228 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -8.442 12.091 1.191 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -8.382 10.358 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -5.735 11.358 0.418 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -6.275 12.115 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -7.054 9.739 2.643 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -6.121 9.130 1.290 1.00 0.00 H new ATOM 0 HE ARG A 66 -4.389 10.911 2.752 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -5.668 7.703 2.570 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -4.758 7.108 3.962 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.450 10.248 4.765 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -3.513 8.535 5.194 1.00 0.00 H new ATOM 932 N TYR A 67 -8.937 9.604 -1.835 1.00 0.00 N ATOM 933 CA TYR A 67 -10.088 8.889 -2.456 1.00 0.00 C ATOM 934 C TYR A 67 -11.034 8.398 -1.357 1.00 0.00 C ATOM 935 O TYR A 67 -12.191 8.120 -1.600 1.00 0.00 O ATOM 936 CB TYR A 67 -9.568 7.692 -3.256 1.00 0.00 C ATOM 937 CG TYR A 67 -10.708 7.053 -4.014 1.00 0.00 C ATOM 938 CD1 TYR A 67 -11.437 7.801 -4.948 1.00 0.00 C ATOM 939 CD2 TYR A 67 -11.034 5.711 -3.785 1.00 0.00 C ATOM 940 CE1 TYR A 67 -12.493 7.207 -5.650 1.00 0.00 C ATOM 941 CE2 TYR A 67 -12.089 5.118 -4.489 1.00 0.00 C ATOM 942 CZ TYR A 67 -12.818 5.865 -5.421 1.00 0.00 C ATOM 943 OH TYR A 67 -13.857 5.279 -6.115 1.00 0.00 O ATOM 0 H TYR A 67 -8.079 9.058 -1.754 1.00 0.00 H new ATOM 0 HA TYR A 67 -10.625 9.566 -3.121 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -8.793 8.016 -3.951 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -9.111 6.964 -2.585 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -11.184 8.836 -5.126 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -10.472 5.134 -3.066 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -13.057 7.784 -6.368 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -12.340 4.083 -4.312 1.00 0.00 H new ATOM 0 HH TYR A 67 -13.949 4.344 -5.838 1.00 0.00 H new ATOM 953 N HIS A 68 -10.549 8.291 -0.150 1.00 0.00 N ATOM 954 CA HIS A 68 -11.420 7.820 0.964 1.00 0.00 C ATOM 955 C HIS A 68 -10.903 8.385 2.289 1.00 0.00 C ATOM 956 O HIS A 68 -11.531 9.293 2.808 1.00 0.00 O ATOM 957 CB HIS A 68 -11.396 6.290 1.019 1.00 0.00 C ATOM 958 CG HIS A 68 -12.046 5.822 2.293 1.00 0.00 C ATOM 959 ND1 HIS A 68 -11.391 5.000 3.196 1.00 0.00 N ATOM 960 CD2 HIS A 68 -13.289 6.052 2.827 1.00 0.00 C ATOM 961 CE1 HIS A 68 -12.235 4.767 4.218 1.00 0.00 C ATOM 962 NE2 HIS A 68 -13.406 5.385 4.044 1.00 0.00 N ATOM 963 OXT HIS A 68 -9.886 7.903 2.760 1.00 0.00 O ATOM 0 H HIS A 68 -9.588 8.509 0.113 1.00 0.00 H new ATOM 0 HA HIS A 68 -12.441 8.162 0.796 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -11.921 5.877 0.158 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -10.368 5.930 0.969 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -14.059 6.658 2.373 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -11.995 4.155 5.075 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -14.213 5.371 4.668 1.00 0.00 H new TER 971 HIS A 68