USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 52 MET CE :methyl 175:sc= 0 (180deg=0) USER MOD Set 1.2: A 67 TYR OH : rot 30:sc= 0 USER MOD Set 2.1: A 18 THR OG1 : rot 180:sc= -0.699 USER MOD Set 2.2: A 20 LYS NZ :NH3+ -146:sc= -0.206 (180deg=-1.09) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 135:sc= -0.432! USER MOD Single : A 8 SER OG : rot 180:sc= -0.218 USER MOD Single : A 11 ASN : amide:sc= -2.53! C(o=-2.5!,f=-11!) USER MOD Single : A 26 GLN : amide:sc= -0.39 K(o=-0.39,f=-3.5!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.6) USER MOD Single : A 39 SER OG : rot 120:sc= -2.15! USER MOD Single : A 43 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00844) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.244 X(o=-0.24,f=-0.0048) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.765 -11.837 1.019 1.00 0.00 N ATOM 2 CA GLY A 1 -8.087 -12.276 1.551 1.00 0.00 C ATOM 3 C GLY A 1 -8.281 -11.714 2.961 1.00 0.00 C ATOM 4 O GLY A 1 -8.130 -12.412 3.943 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.632 -12.219 0.061 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.732 -10.798 0.986 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.007 -12.188 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.887 -11.930 0.897 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.140 -13.365 1.571 1.00 0.00 H new ATOM 10 N LYS A 2 -8.614 -10.457 3.066 1.00 0.00 N ATOM 11 CA LYS A 2 -8.818 -9.851 4.412 1.00 0.00 C ATOM 12 C LYS A 2 -10.262 -9.361 4.536 1.00 0.00 C ATOM 13 O LYS A 2 -11.086 -9.602 3.676 1.00 0.00 O ATOM 14 CB LYS A 2 -7.861 -8.671 4.592 1.00 0.00 C ATOM 15 CG LYS A 2 -6.609 -9.138 5.338 1.00 0.00 C ATOM 16 CD LYS A 2 -5.424 -9.175 4.371 1.00 0.00 C ATOM 17 CE LYS A 2 -4.270 -8.352 4.947 1.00 0.00 C ATOM 18 NZ LYS A 2 -4.191 -7.044 4.236 1.00 0.00 N ATOM 0 H LYS A 2 -8.754 -9.824 2.279 1.00 0.00 H new ATOM 0 HA LYS A 2 -8.620 -10.598 5.181 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.586 -8.260 3.620 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -8.352 -7.872 5.148 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.394 -8.464 6.168 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.775 -10.127 5.765 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.105 -10.205 4.209 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.720 -8.777 3.401 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.422 -8.190 6.014 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.331 -8.895 4.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -3.407 -6.483 4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -4.027 -7.209 3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.084 -6.526 4.362 1.00 0.00 H new ATOM 32 N GLU A 3 -10.576 -8.673 5.599 1.00 0.00 N ATOM 33 CA GLU A 3 -11.968 -8.171 5.774 1.00 0.00 C ATOM 34 C GLU A 3 -11.938 -6.705 6.206 1.00 0.00 C ATOM 35 O GLU A 3 -12.946 -6.141 6.583 1.00 0.00 O ATOM 36 CB GLU A 3 -12.678 -9.002 6.844 1.00 0.00 C ATOM 37 CG GLU A 3 -11.930 -8.872 8.172 1.00 0.00 C ATOM 38 CD GLU A 3 -12.929 -8.586 9.295 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.503 -9.533 9.805 1.00 0.00 O ATOM 40 OE2 GLU A 3 -13.103 -7.424 9.623 1.00 0.00 O ATOM 0 H GLU A 3 -9.930 -8.437 6.353 1.00 0.00 H new ATOM 0 HA GLU A 3 -12.503 -8.257 4.828 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -13.707 -8.662 6.960 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -12.720 -10.048 6.539 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.382 -9.790 8.384 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -11.196 -8.069 8.111 1.00 0.00 H new ATOM 47 N CYS A 4 -10.794 -6.077 6.154 1.00 0.00 N ATOM 48 CA CYS A 4 -10.718 -4.647 6.562 1.00 0.00 C ATOM 49 C CYS A 4 -10.165 -3.812 5.404 1.00 0.00 C ATOM 50 O CYS A 4 -8.982 -3.544 5.330 1.00 0.00 O ATOM 51 CB CYS A 4 -9.799 -4.502 7.776 1.00 0.00 C ATOM 52 SG CYS A 4 -10.786 -4.109 9.244 1.00 0.00 S ATOM 0 H CYS A 4 -9.913 -6.491 5.848 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.717 -4.296 6.821 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -9.243 -5.426 7.936 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.066 -3.716 7.597 1.00 0.00 H new ATOM 57 N ASP A 5 -11.010 -3.397 4.499 1.00 0.00 N ATOM 58 CA ASP A 5 -10.529 -2.580 3.349 1.00 0.00 C ATOM 59 C ASP A 5 -10.107 -1.197 3.852 1.00 0.00 C ATOM 60 O ASP A 5 -9.388 -0.477 3.188 1.00 0.00 O ATOM 61 CB ASP A 5 -11.655 -2.429 2.324 1.00 0.00 C ATOM 62 CG ASP A 5 -11.240 -3.085 1.006 1.00 0.00 C ATOM 63 OD1 ASP A 5 -10.168 -2.767 0.520 1.00 0.00 O ATOM 64 OD2 ASP A 5 -12.003 -3.894 0.504 1.00 0.00 O ATOM 0 H ASP A 5 -12.012 -3.588 4.507 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.677 -3.074 2.881 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.568 -2.891 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.875 -1.374 2.163 1.00 0.00 H new ATOM 69 N CYS A 6 -10.547 -0.823 5.021 1.00 0.00 N ATOM 70 CA CYS A 6 -10.171 0.510 5.571 1.00 0.00 C ATOM 71 C CYS A 6 -9.563 0.325 6.964 1.00 0.00 C ATOM 72 O CYS A 6 -9.478 -0.777 7.471 1.00 0.00 O ATOM 73 CB CYS A 6 -11.417 1.392 5.671 1.00 0.00 C ATOM 74 SG CYS A 6 -11.121 2.954 4.805 1.00 0.00 S ATOM 0 H CYS A 6 -11.152 -1.384 5.621 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.444 0.986 4.913 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.275 0.879 5.236 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -11.657 1.583 6.717 1.00 0.00 H new ATOM 79 N SER A 7 -9.144 1.390 7.589 1.00 0.00 N ATOM 80 CA SER A 7 -8.548 1.266 8.949 1.00 0.00 C ATOM 81 C SER A 7 -8.922 2.490 9.786 1.00 0.00 C ATOM 82 O SER A 7 -8.290 2.792 10.779 1.00 0.00 O ATOM 83 CB SER A 7 -7.025 1.171 8.836 1.00 0.00 C ATOM 84 OG SER A 7 -6.666 0.982 7.474 1.00 0.00 O ATOM 0 H SER A 7 -9.188 2.339 7.218 1.00 0.00 H new ATOM 0 HA SER A 7 -8.932 0.366 9.430 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.563 2.079 9.223 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.655 0.342 9.440 1.00 0.00 H new ATOM 0 HG SER A 7 -5.924 1.580 7.245 1.00 0.00 H new ATOM 90 N SER A 8 -9.947 3.197 9.396 1.00 0.00 N ATOM 91 CA SER A 8 -10.359 4.400 10.173 1.00 0.00 C ATOM 92 C SER A 8 -11.869 4.614 10.018 1.00 0.00 C ATOM 93 O SER A 8 -12.412 4.420 8.949 1.00 0.00 O ATOM 94 CB SER A 8 -9.615 5.626 9.642 1.00 0.00 C ATOM 95 OG SER A 8 -8.424 5.208 8.989 1.00 0.00 O ATOM 0 H SER A 8 -10.516 2.994 8.574 1.00 0.00 H new ATOM 0 HA SER A 8 -10.118 4.254 11.226 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.249 6.178 8.948 1.00 0.00 H new ATOM 0 HB3 SER A 8 -9.375 6.303 10.462 1.00 0.00 H new ATOM 0 HG SER A 8 -7.946 5.992 8.646 1.00 0.00 H new ATOM 101 N PRO A 9 -12.504 5.013 11.092 1.00 0.00 N ATOM 102 CA PRO A 9 -13.955 5.266 11.105 1.00 0.00 C ATOM 103 C PRO A 9 -14.260 6.628 10.474 1.00 0.00 C ATOM 104 O PRO A 9 -15.403 6.998 10.293 1.00 0.00 O ATOM 105 CB PRO A 9 -14.306 5.265 12.595 1.00 0.00 C ATOM 106 CG PRO A 9 -12.994 5.580 13.353 1.00 0.00 C ATOM 107 CD PRO A 9 -11.838 5.247 12.390 1.00 0.00 C ATOM 0 HA PRO A 9 -14.526 4.531 10.538 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -15.070 6.011 12.815 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.708 4.298 12.899 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.961 6.628 13.651 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -12.922 4.987 14.265 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -11.122 6.067 12.328 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.286 4.366 12.719 1.00 0.00 H new ATOM 115 N GLU A 10 -13.243 7.375 10.140 1.00 0.00 N ATOM 116 CA GLU A 10 -13.468 8.712 9.524 1.00 0.00 C ATOM 117 C GLU A 10 -13.339 8.604 8.002 1.00 0.00 C ATOM 118 O GLU A 10 -13.358 9.592 7.295 1.00 0.00 O ATOM 119 CB GLU A 10 -12.423 9.696 10.053 1.00 0.00 C ATOM 120 CG GLU A 10 -13.120 10.828 10.810 1.00 0.00 C ATOM 121 CD GLU A 10 -12.293 11.207 12.041 1.00 0.00 C ATOM 122 OE1 GLU A 10 -11.586 10.347 12.542 1.00 0.00 O ATOM 123 OE2 GLU A 10 -12.379 12.350 12.460 1.00 0.00 O ATOM 0 H GLU A 10 -12.265 7.116 10.268 1.00 0.00 H new ATOM 0 HA GLU A 10 -14.467 9.066 9.779 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.724 9.181 10.712 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.840 10.103 9.226 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.240 11.694 10.159 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.119 10.515 11.113 1.00 0.00 H new ATOM 130 N ASN A 11 -13.207 7.410 7.490 1.00 0.00 N ATOM 131 CA ASN A 11 -13.074 7.243 6.015 1.00 0.00 C ATOM 132 C ASN A 11 -14.471 7.124 5.390 1.00 0.00 C ATOM 133 O ASN A 11 -15.206 6.208 5.704 1.00 0.00 O ATOM 134 CB ASN A 11 -12.277 5.971 5.720 1.00 0.00 C ATOM 135 CG ASN A 11 -11.628 6.084 4.340 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.234 6.574 3.407 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.410 5.647 4.169 1.00 0.00 N ATOM 0 H ASN A 11 -13.186 6.544 8.029 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.557 8.105 5.594 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.512 5.823 6.482 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.933 5.102 5.755 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.967 5.717 3.253 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.901 5.236 4.952 1.00 0.00 H new ATOM 144 N PRO A 12 -14.801 8.052 4.524 1.00 0.00 N ATOM 145 CA PRO A 12 -16.108 8.070 3.844 1.00 0.00 C ATOM 146 C PRO A 12 -16.127 7.055 2.698 1.00 0.00 C ATOM 147 O PRO A 12 -17.159 6.771 2.121 1.00 0.00 O ATOM 148 CB PRO A 12 -16.214 9.501 3.308 1.00 0.00 C ATOM 149 CG PRO A 12 -14.767 10.037 3.207 1.00 0.00 C ATOM 150 CD PRO A 12 -13.908 9.165 4.142 1.00 0.00 C ATOM 0 HA PRO A 12 -16.937 7.803 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.703 9.516 2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.813 10.122 3.974 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.403 9.979 2.181 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.720 11.085 3.503 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.013 8.802 3.637 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.575 9.726 5.015 1.00 0.00 H new ATOM 158 N CYS A 13 -14.991 6.506 2.363 1.00 0.00 N ATOM 159 CA CYS A 13 -14.938 5.510 1.257 1.00 0.00 C ATOM 160 C CYS A 13 -14.983 4.097 1.839 1.00 0.00 C ATOM 161 O CYS A 13 -14.703 3.129 1.162 1.00 0.00 O ATOM 162 CB CYS A 13 -13.636 5.694 0.474 1.00 0.00 C ATOM 163 SG CYS A 13 -14.003 5.835 -1.293 1.00 0.00 S ATOM 0 H CYS A 13 -14.096 6.705 2.809 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.790 5.657 0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -13.115 6.587 0.820 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.971 4.849 0.651 1.00 0.00 H new ATOM 168 N CYS A 14 -15.329 3.967 3.093 1.00 0.00 N ATOM 169 CA CYS A 14 -15.382 2.609 3.708 1.00 0.00 C ATOM 170 C CYS A 14 -16.507 2.551 4.744 1.00 0.00 C ATOM 171 O CYS A 14 -17.095 3.553 5.100 1.00 0.00 O ATOM 172 CB CYS A 14 -14.049 2.294 4.399 1.00 0.00 C ATOM 173 SG CYS A 14 -12.690 3.131 3.545 1.00 0.00 S ATOM 0 H CYS A 14 -15.576 4.738 3.714 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.568 1.876 2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -14.086 2.614 5.440 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.878 1.217 4.402 1.00 0.00 H new ATOM 178 N ASP A 15 -16.802 1.378 5.231 1.00 0.00 N ATOM 179 CA ASP A 15 -17.879 1.232 6.246 1.00 0.00 C ATOM 180 C ASP A 15 -17.243 1.017 7.620 1.00 0.00 C ATOM 181 O ASP A 15 -16.507 0.073 7.831 1.00 0.00 O ATOM 182 CB ASP A 15 -18.745 0.022 5.891 1.00 0.00 C ATOM 183 CG ASP A 15 -20.083 0.118 6.625 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.907 0.919 6.214 1.00 0.00 O ATOM 185 OD2 ASP A 15 -20.262 -0.610 7.589 1.00 0.00 O ATOM 0 H ASP A 15 -16.339 0.509 4.966 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.497 2.130 6.263 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.911 -0.016 4.814 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.232 -0.899 6.167 1.00 0.00 H new ATOM 190 N ALA A 16 -17.516 1.891 8.551 1.00 0.00 N ATOM 191 CA ALA A 16 -16.924 1.746 9.911 1.00 0.00 C ATOM 192 C ALA A 16 -17.525 0.522 10.606 1.00 0.00 C ATOM 193 O ALA A 16 -16.999 0.035 11.587 1.00 0.00 O ATOM 194 CB ALA A 16 -17.234 2.998 10.734 1.00 0.00 C ATOM 0 H ALA A 16 -18.125 2.700 8.428 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.845 1.620 9.825 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.802 2.895 11.730 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.807 3.872 10.242 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.314 3.120 10.818 1.00 0.00 H new ATOM 200 N ALA A 17 -18.621 0.021 10.109 1.00 0.00 N ATOM 201 CA ALA A 17 -19.251 -1.169 10.747 1.00 0.00 C ATOM 202 C ALA A 17 -18.567 -2.441 10.243 1.00 0.00 C ATOM 203 O ALA A 17 -18.238 -3.326 11.008 1.00 0.00 O ATOM 204 CB ALA A 17 -20.739 -1.213 10.391 1.00 0.00 C ATOM 0 H ALA A 17 -19.108 0.383 9.289 1.00 0.00 H new ATOM 0 HA ALA A 17 -19.139 -1.102 11.829 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -21.199 -2.084 10.858 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -21.226 -0.307 10.752 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -20.852 -1.279 9.309 1.00 0.00 H new ATOM 210 N THR A 18 -18.351 -2.540 8.959 1.00 0.00 N ATOM 211 CA THR A 18 -17.688 -3.756 8.410 1.00 0.00 C ATOM 212 C THR A 18 -16.210 -3.460 8.145 1.00 0.00 C ATOM 213 O THR A 18 -15.458 -4.327 7.744 1.00 0.00 O ATOM 214 CB THR A 18 -18.370 -4.162 7.101 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.072 -3.203 6.097 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.883 -4.231 7.312 1.00 0.00 C ATOM 0 H THR A 18 -18.604 -1.833 8.269 1.00 0.00 H new ATOM 0 HA THR A 18 -17.770 -4.569 9.131 1.00 0.00 H new ATOM 0 HB THR A 18 -18.005 -5.140 6.788 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.506 -3.462 5.258 1.00 0.00 H new ATOM 0 HG21 THR A 18 -20.368 -4.520 6.379 1.00 0.00 H new ATOM 0 HG22 THR A 18 -20.110 -4.968 8.082 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.252 -3.254 7.625 1.00 0.00 H new ATOM 224 N CYS A 19 -15.782 -2.245 8.367 1.00 0.00 N ATOM 225 CA CYS A 19 -14.350 -1.908 8.126 1.00 0.00 C ATOM 226 C CYS A 19 -13.997 -2.233 6.672 1.00 0.00 C ATOM 227 O CYS A 19 -12.934 -2.733 6.377 1.00 0.00 O ATOM 228 CB CYS A 19 -13.475 -2.742 9.070 1.00 0.00 C ATOM 229 SG CYS A 19 -11.724 -2.381 8.780 1.00 0.00 S ATOM 0 H CYS A 19 -16.360 -1.475 8.703 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.178 -0.848 8.312 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -13.733 -2.522 10.106 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -13.666 -3.803 8.912 1.00 0.00 H new ATOM 234 N LYS A 20 -14.884 -1.963 5.757 1.00 0.00 N ATOM 235 CA LYS A 20 -14.581 -2.279 4.330 1.00 0.00 C ATOM 236 C LYS A 20 -15.021 -1.122 3.431 1.00 0.00 C ATOM 237 O LYS A 20 -15.455 -0.091 3.899 1.00 0.00 O ATOM 238 CB LYS A 20 -15.325 -3.554 3.932 1.00 0.00 C ATOM 239 CG LYS A 20 -14.392 -4.758 4.075 1.00 0.00 C ATOM 240 CD LYS A 20 -15.222 -6.032 4.247 1.00 0.00 C ATOM 241 CE LYS A 20 -16.082 -6.253 3.002 1.00 0.00 C ATOM 242 NZ LYS A 20 -17.446 -5.700 3.236 1.00 0.00 N ATOM 0 H LYS A 20 -15.797 -1.542 5.930 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.508 -2.426 4.211 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.204 -3.686 4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.678 -3.475 2.904 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.754 -4.843 3.195 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -13.734 -4.621 4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -14.566 -6.888 4.405 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.856 -5.949 5.130 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -15.624 -5.768 2.140 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.144 -7.317 2.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -18.148 -6.287 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.650 -5.700 4.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.493 -4.726 2.874 1.00 0.00 H new ATOM 256 N LEU A 21 -14.910 -1.283 2.140 1.00 0.00 N ATOM 257 CA LEU A 21 -15.323 -0.190 1.215 1.00 0.00 C ATOM 258 C LEU A 21 -16.851 -0.123 1.158 1.00 0.00 C ATOM 259 O LEU A 21 -17.522 -1.128 1.033 1.00 0.00 O ATOM 260 CB LEU A 21 -14.773 -0.465 -0.186 1.00 0.00 C ATOM 261 CG LEU A 21 -13.355 0.098 -0.301 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.417 -0.991 -0.820 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.351 1.277 -1.276 1.00 0.00 C ATOM 0 H LEU A 21 -14.551 -2.123 1.687 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.928 0.759 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.766 -1.537 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.418 -0.009 -0.937 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.018 0.435 0.679 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.406 -0.592 -0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.419 -1.833 -0.128 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.756 -1.326 -1.800 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.341 1.678 -1.358 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.688 0.940 -2.256 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.021 2.054 -0.910 1.00 0.00 H new ATOM 275 N ARG A 22 -17.407 1.053 1.259 1.00 0.00 N ATOM 276 CA ARG A 22 -18.892 1.181 1.220 1.00 0.00 C ATOM 277 C ARG A 22 -19.384 1.240 -0.232 1.00 0.00 C ATOM 278 O ARG A 22 -20.223 0.455 -0.627 1.00 0.00 O ATOM 279 CB ARG A 22 -19.321 2.450 1.958 1.00 0.00 C ATOM 280 CG ARG A 22 -20.190 2.072 3.160 1.00 0.00 C ATOM 281 CD ARG A 22 -21.553 1.578 2.670 1.00 0.00 C ATOM 282 NE ARG A 22 -22.531 1.619 3.793 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.755 2.740 4.423 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.665 3.565 3.982 1.00 0.00 N ATOM 285 NH2 ARG A 22 -22.071 3.033 5.495 1.00 0.00 N ATOM 0 H ARG A 22 -16.898 1.930 1.367 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.331 0.310 1.707 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -18.443 3.005 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.876 3.104 1.286 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -19.699 1.295 3.747 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.318 2.934 3.815 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.903 2.201 1.847 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.467 0.561 2.286 1.00 0.00 H new ATOM 0 HE ARG A 22 -23.026 0.771 4.070 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -24.201 3.334 3.145 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.840 4.441 4.474 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -21.362 2.386 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -22.246 3.909 5.988 1.00 0.00 H new ATOM 299 N PRO A 23 -18.855 2.173 -0.985 1.00 0.00 N ATOM 300 CA PRO A 23 -19.235 2.356 -2.397 1.00 0.00 C ATOM 301 C PRO A 23 -18.533 1.317 -3.275 1.00 0.00 C ATOM 302 O PRO A 23 -18.044 0.312 -2.796 1.00 0.00 O ATOM 303 CB PRO A 23 -18.741 3.768 -2.721 1.00 0.00 C ATOM 304 CG PRO A 23 -17.628 4.087 -1.695 1.00 0.00 C ATOM 305 CD PRO A 23 -17.834 3.128 -0.508 1.00 0.00 C ATOM 0 HA PRO A 23 -20.303 2.233 -2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -18.357 3.821 -3.740 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -19.554 4.490 -2.649 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.642 3.949 -2.138 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.688 5.125 -1.369 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.907 2.620 -0.241 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -18.172 3.661 0.381 1.00 0.00 H new ATOM 313 N GLY A 24 -18.473 1.554 -4.556 1.00 0.00 N ATOM 314 CA GLY A 24 -17.796 0.585 -5.463 1.00 0.00 C ATOM 315 C GLY A 24 -16.319 0.963 -5.588 1.00 0.00 C ATOM 316 O GLY A 24 -15.666 0.647 -6.563 1.00 0.00 O ATOM 0 H GLY A 24 -18.864 2.377 -5.014 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.893 -0.427 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.271 0.594 -6.444 1.00 0.00 H new ATOM 320 N ALA A 25 -15.790 1.639 -4.606 1.00 0.00 N ATOM 321 CA ALA A 25 -14.358 2.044 -4.661 1.00 0.00 C ATOM 322 C ALA A 25 -13.470 0.804 -4.537 1.00 0.00 C ATOM 323 O ALA A 25 -13.866 -0.198 -3.977 1.00 0.00 O ATOM 324 CB ALA A 25 -14.062 3.001 -3.503 1.00 0.00 C ATOM 0 H ALA A 25 -16.290 1.929 -3.765 1.00 0.00 H new ATOM 0 HA ALA A 25 -14.154 2.540 -5.610 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -13.015 3.301 -3.538 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.696 3.884 -3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -14.265 2.500 -2.556 1.00 0.00 H new ATOM 330 N GLN A 26 -12.273 0.861 -5.057 1.00 0.00 N ATOM 331 CA GLN A 26 -11.367 -0.316 -4.967 1.00 0.00 C ATOM 332 C GLN A 26 -10.549 -0.238 -3.676 1.00 0.00 C ATOM 333 O GLN A 26 -10.117 -1.240 -3.144 1.00 0.00 O ATOM 334 CB GLN A 26 -10.417 -0.320 -6.166 1.00 0.00 C ATOM 335 CG GLN A 26 -10.315 -1.736 -6.735 1.00 0.00 C ATOM 336 CD GLN A 26 -10.276 -1.671 -8.263 1.00 0.00 C ATOM 337 OE1 GLN A 26 -9.511 -0.918 -8.830 1.00 0.00 O ATOM 338 NE2 GLN A 26 -11.075 -2.434 -8.957 1.00 0.00 N ATOM 0 H GLN A 26 -11.885 1.672 -5.539 1.00 0.00 H new ATOM 0 HA GLN A 26 -11.962 -1.229 -4.966 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.779 0.365 -6.932 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.431 0.033 -5.863 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -9.418 -2.227 -6.358 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.166 -2.333 -6.408 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.718 -3.067 -8.480 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.057 -2.398 -9.976 1.00 0.00 H new ATOM 347 N CYS A 27 -10.333 0.945 -3.167 1.00 0.00 N ATOM 348 CA CYS A 27 -9.537 1.082 -1.915 1.00 0.00 C ATOM 349 C CYS A 27 -9.879 2.402 -1.225 1.00 0.00 C ATOM 350 O CYS A 27 -9.892 3.451 -1.837 1.00 0.00 O ATOM 351 CB CYS A 27 -8.046 1.059 -2.253 1.00 0.00 C ATOM 352 SG CYS A 27 -7.741 2.093 -3.707 1.00 0.00 S ATOM 0 H CYS A 27 -10.673 1.821 -3.564 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.775 0.254 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.465 1.423 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -7.722 0.036 -2.446 1.00 0.00 H new ATOM 357 N GLY A 28 -10.145 2.356 0.050 1.00 0.00 N ATOM 358 CA GLY A 28 -10.475 3.604 0.788 1.00 0.00 C ATOM 359 C GLY A 28 -9.197 4.174 1.395 1.00 0.00 C ATOM 360 O GLY A 28 -9.162 5.300 1.852 1.00 0.00 O ATOM 0 H GLY A 28 -10.148 1.506 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.929 4.331 0.114 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.204 3.397 1.571 1.00 0.00 H new ATOM 364 N GLU A 29 -8.146 3.406 1.404 1.00 0.00 N ATOM 365 CA GLU A 29 -6.869 3.900 1.980 1.00 0.00 C ATOM 366 C GLU A 29 -5.734 2.953 1.584 1.00 0.00 C ATOM 367 O GLU A 29 -5.943 1.777 1.366 1.00 0.00 O ATOM 368 CB GLU A 29 -6.996 3.952 3.502 1.00 0.00 C ATOM 369 CG GLU A 29 -7.002 2.530 4.064 1.00 0.00 C ATOM 370 CD GLU A 29 -5.626 2.202 4.646 1.00 0.00 C ATOM 371 OE1 GLU A 29 -4.685 2.908 4.323 1.00 0.00 O ATOM 372 OE2 GLU A 29 -5.537 1.251 5.404 1.00 0.00 O ATOM 0 H GLU A 29 -8.117 2.455 1.036 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.650 4.898 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.168 4.519 3.927 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.913 4.469 3.783 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.766 2.436 4.836 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.254 1.819 3.278 1.00 0.00 H new ATOM 379 N GLY A 30 -4.532 3.454 1.487 1.00 0.00 N ATOM 380 CA GLY A 30 -3.392 2.573 1.104 1.00 0.00 C ATOM 381 C GLY A 30 -2.228 3.429 0.600 1.00 0.00 C ATOM 382 O GLY A 30 -2.379 4.604 0.327 1.00 0.00 O ATOM 0 H GLY A 30 -4.291 4.431 1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.075 1.978 1.961 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.704 1.873 0.329 1.00 0.00 H new ATOM 386 N LEU A 31 -1.066 2.848 0.475 1.00 0.00 N ATOM 387 CA LEU A 31 0.112 3.624 -0.007 1.00 0.00 C ATOM 388 C LEU A 31 -0.098 4.039 -1.465 1.00 0.00 C ATOM 389 O LEU A 31 0.479 5.001 -1.931 1.00 0.00 O ATOM 390 CB LEU A 31 1.368 2.757 0.093 1.00 0.00 C ATOM 391 CG LEU A 31 2.163 3.147 1.341 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.734 4.555 1.161 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.242 3.122 2.562 1.00 0.00 C ATOM 0 H LEU A 31 -0.881 1.867 0.686 1.00 0.00 H new ATOM 0 HA LEU A 31 0.228 4.516 0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.092 1.704 0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.983 2.886 -0.797 1.00 0.00 H new ATOM 0 HG LEU A 31 2.979 2.439 1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 31 3.301 4.834 2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 31 3.391 4.573 0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.918 5.263 1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.809 3.400 3.451 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.425 3.829 2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.835 2.119 2.690 1.00 0.00 H new ATOM 405 N CYS A 32 -0.911 3.322 -2.194 1.00 0.00 N ATOM 406 CA CYS A 32 -1.135 3.687 -3.621 1.00 0.00 C ATOM 407 C CYS A 32 -2.627 3.609 -3.959 1.00 0.00 C ATOM 408 O CYS A 32 -3.057 2.763 -4.716 1.00 0.00 O ATOM 409 CB CYS A 32 -0.361 2.726 -4.524 1.00 0.00 C ATOM 410 SG CYS A 32 1.347 2.594 -3.943 1.00 0.00 S ATOM 0 H CYS A 32 -1.426 2.505 -1.865 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.785 4.706 -3.783 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.835 1.744 -4.519 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.379 3.083 -5.554 1.00 0.00 H new ATOM 415 N CYS A 33 -3.414 4.498 -3.420 1.00 0.00 N ATOM 416 CA CYS A 33 -4.872 4.491 -3.728 1.00 0.00 C ATOM 417 C CYS A 33 -5.309 5.923 -4.041 1.00 0.00 C ATOM 418 O CYS A 33 -5.303 6.784 -3.185 1.00 0.00 O ATOM 419 CB CYS A 33 -5.665 3.950 -2.532 1.00 0.00 C ATOM 420 SG CYS A 33 -7.427 3.936 -2.941 1.00 0.00 S ATOM 0 H CYS A 33 -3.110 5.230 -2.778 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.065 3.846 -4.585 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.329 2.943 -2.284 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.489 4.570 -1.653 1.00 0.00 H new ATOM 425 N GLU A 34 -5.675 6.189 -5.266 1.00 0.00 N ATOM 426 CA GLU A 34 -6.094 7.571 -5.631 1.00 0.00 C ATOM 427 C GLU A 34 -7.553 7.562 -6.082 1.00 0.00 C ATOM 428 O GLU A 34 -7.982 6.695 -6.817 1.00 0.00 O ATOM 429 CB GLU A 34 -5.212 8.089 -6.769 1.00 0.00 C ATOM 430 CG GLU A 34 -3.761 7.664 -6.529 1.00 0.00 C ATOM 431 CD GLU A 34 -2.876 8.908 -6.420 1.00 0.00 C ATOM 432 OE1 GLU A 34 -2.737 9.416 -5.320 1.00 0.00 O ATOM 433 OE2 GLU A 34 -2.354 9.331 -7.438 1.00 0.00 O ATOM 0 H GLU A 34 -5.702 5.511 -6.027 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.987 8.222 -4.763 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.564 7.696 -7.723 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.278 9.175 -6.828 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.690 7.073 -5.616 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.417 7.030 -7.346 1.00 0.00 H new ATOM 440 N GLN A 35 -8.317 8.524 -5.649 1.00 0.00 N ATOM 441 CA GLN A 35 -9.748 8.576 -6.052 1.00 0.00 C ATOM 442 C GLN A 35 -10.458 7.311 -5.570 1.00 0.00 C ATOM 443 O GLN A 35 -11.398 6.843 -6.182 1.00 0.00 O ATOM 444 CB GLN A 35 -9.847 8.670 -7.575 1.00 0.00 C ATOM 445 CG GLN A 35 -9.975 10.138 -7.987 1.00 0.00 C ATOM 446 CD GLN A 35 -11.436 10.449 -8.322 1.00 0.00 C ATOM 447 OE1 GLN A 35 -12.176 10.921 -7.483 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.883 10.204 -9.522 1.00 0.00 N ATOM 0 H GLN A 35 -8.012 9.277 -5.033 1.00 0.00 H new ATOM 0 HA GLN A 35 -10.220 9.451 -5.605 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.964 8.227 -8.036 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.709 8.105 -7.930 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.630 10.785 -7.180 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.342 10.341 -8.851 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.261 9.808 -10.227 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.854 10.409 -9.756 1.00 0.00 H new ATOM 457 N CYS A 36 -10.018 6.753 -4.475 1.00 0.00 N ATOM 458 CA CYS A 36 -10.672 5.519 -3.956 1.00 0.00 C ATOM 459 C CYS A 36 -10.552 4.405 -4.996 1.00 0.00 C ATOM 460 O CYS A 36 -11.402 3.543 -5.099 1.00 0.00 O ATOM 461 CB CYS A 36 -12.150 5.805 -3.684 1.00 0.00 C ATOM 462 SG CYS A 36 -12.322 6.629 -2.082 1.00 0.00 S ATOM 0 H CYS A 36 -9.236 7.098 -3.919 1.00 0.00 H new ATOM 0 HA CYS A 36 -10.185 5.208 -3.032 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -12.561 6.434 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -12.718 4.875 -3.689 1.00 0.00 H new ATOM 467 N LYS A 37 -9.503 4.417 -5.772 1.00 0.00 N ATOM 468 CA LYS A 37 -9.330 3.361 -6.808 1.00 0.00 C ATOM 469 C LYS A 37 -7.930 2.756 -6.700 1.00 0.00 C ATOM 470 O LYS A 37 -7.026 3.351 -6.145 1.00 0.00 O ATOM 471 CB LYS A 37 -9.507 3.978 -8.197 1.00 0.00 C ATOM 472 CG LYS A 37 -10.939 4.494 -8.353 1.00 0.00 C ATOM 473 CD LYS A 37 -11.063 5.249 -9.677 1.00 0.00 C ATOM 474 CE LYS A 37 -12.530 5.290 -10.109 1.00 0.00 C ATOM 475 NZ LYS A 37 -13.388 5.593 -8.929 1.00 0.00 N ATOM 0 H LYS A 37 -8.758 5.113 -5.733 1.00 0.00 H new ATOM 0 HA LYS A 37 -10.075 2.580 -6.654 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.799 4.795 -8.336 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.292 3.236 -8.966 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.642 3.662 -8.329 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.194 5.151 -7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.677 6.263 -9.567 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.461 4.761 -10.443 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -12.672 6.048 -10.879 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.818 4.334 -10.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.290 5.999 -9.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.572 4.717 -8.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.902 6.275 -8.312 1.00 0.00 H new ATOM 489 N PHE A 38 -7.744 1.580 -7.233 1.00 0.00 N ATOM 490 CA PHE A 38 -6.404 0.934 -7.170 1.00 0.00 C ATOM 491 C PHE A 38 -5.423 1.722 -8.034 1.00 0.00 C ATOM 492 O PHE A 38 -5.636 1.911 -9.215 1.00 0.00 O ATOM 493 CB PHE A 38 -6.497 -0.496 -7.714 1.00 0.00 C ATOM 494 CG PHE A 38 -6.942 -1.455 -6.629 1.00 0.00 C ATOM 495 CD1 PHE A 38 -7.354 -0.977 -5.376 1.00 0.00 C ATOM 496 CD2 PHE A 38 -6.939 -2.832 -6.883 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.761 -1.877 -4.385 1.00 0.00 C ATOM 498 CE2 PHE A 38 -7.345 -3.730 -5.889 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.755 -3.253 -4.640 1.00 0.00 C ATOM 0 H PHE A 38 -8.464 1.038 -7.710 1.00 0.00 H new ATOM 0 HA PHE A 38 -6.062 0.916 -6.135 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.201 -0.529 -8.546 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.527 -0.805 -8.104 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.357 0.084 -5.177 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.623 -3.202 -7.847 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -8.080 -1.509 -3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -7.342 -4.792 -6.087 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.067 -3.946 -3.873 1.00 0.00 H new ATOM 509 N SER A 39 -4.342 2.173 -7.462 1.00 0.00 N ATOM 510 CA SER A 39 -3.348 2.931 -8.265 1.00 0.00 C ATOM 511 C SER A 39 -2.867 2.037 -9.406 1.00 0.00 C ATOM 512 O SER A 39 -3.533 1.095 -9.789 1.00 0.00 O ATOM 513 CB SER A 39 -2.161 3.311 -7.380 1.00 0.00 C ATOM 514 OG SER A 39 -1.419 2.140 -7.066 1.00 0.00 O ATOM 0 H SER A 39 -4.106 2.049 -6.477 1.00 0.00 H new ATOM 0 HA SER A 39 -3.801 3.839 -8.664 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.525 4.032 -7.894 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.512 3.790 -6.466 1.00 0.00 H new ATOM 0 HG SER A 39 -0.502 2.234 -7.399 1.00 0.00 H new ATOM 520 N ARG A 40 -1.716 2.310 -9.950 1.00 0.00 N ATOM 521 CA ARG A 40 -1.208 1.455 -11.057 1.00 0.00 C ATOM 522 C ARG A 40 0.163 0.896 -10.674 1.00 0.00 C ATOM 523 O ARG A 40 0.937 1.540 -9.994 1.00 0.00 O ATOM 524 CB ARG A 40 -1.085 2.290 -12.333 1.00 0.00 C ATOM 525 CG ARG A 40 -2.248 1.963 -13.272 1.00 0.00 C ATOM 526 CD ARG A 40 -2.609 3.203 -14.092 1.00 0.00 C ATOM 527 NE ARG A 40 -3.865 3.801 -13.561 1.00 0.00 N ATOM 528 CZ ARG A 40 -4.717 4.363 -14.376 1.00 0.00 C ATOM 529 NH1 ARG A 40 -5.639 3.643 -14.955 1.00 0.00 N ATOM 530 NH2 ARG A 40 -4.644 5.645 -14.612 1.00 0.00 N ATOM 0 H ARG A 40 -1.108 3.083 -9.679 1.00 0.00 H new ATOM 0 HA ARG A 40 -1.901 0.632 -11.232 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.090 3.352 -12.087 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.136 2.081 -12.826 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -1.973 1.143 -13.936 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.112 1.631 -12.696 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.799 3.931 -14.046 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.737 2.934 -15.141 1.00 0.00 H new ATOM 0 HE ARG A 40 -4.060 3.772 -12.560 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.694 2.641 -14.771 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -6.304 4.082 -15.591 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.922 6.206 -14.160 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -5.309 6.085 -15.248 1.00 0.00 H new ATOM 544 N ALA A 41 0.470 -0.299 -11.099 1.00 0.00 N ATOM 545 CA ALA A 41 1.791 -0.896 -10.753 1.00 0.00 C ATOM 546 C ALA A 41 2.902 0.094 -11.092 1.00 0.00 C ATOM 547 O ALA A 41 2.692 1.063 -11.797 1.00 0.00 O ATOM 548 CB ALA A 41 1.992 -2.187 -11.547 1.00 0.00 C ATOM 0 H ALA A 41 -0.136 -0.887 -11.670 1.00 0.00 H new ATOM 0 HA ALA A 41 1.821 -1.120 -9.687 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.958 -2.623 -11.294 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.199 -2.893 -11.300 1.00 0.00 H new ATOM 0 HB3 ALA A 41 1.962 -1.966 -12.614 1.00 0.00 H new ATOM 554 N GLY A 42 4.082 -0.132 -10.587 1.00 0.00 N ATOM 555 CA GLY A 42 5.200 0.806 -10.872 1.00 0.00 C ATOM 556 C GLY A 42 4.939 2.115 -10.127 1.00 0.00 C ATOM 557 O GLY A 42 5.458 3.155 -10.478 1.00 0.00 O ATOM 0 H GLY A 42 4.319 -0.924 -9.990 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.148 0.372 -10.554 1.00 0.00 H new ATOM 0 HA3 GLY A 42 5.276 0.989 -11.944 1.00 0.00 H new ATOM 561 N LYS A 43 4.132 2.070 -9.098 1.00 0.00 N ATOM 562 CA LYS A 43 3.832 3.316 -8.333 1.00 0.00 C ATOM 563 C LYS A 43 4.732 3.389 -7.098 1.00 0.00 C ATOM 564 O LYS A 43 4.655 2.565 -6.210 1.00 0.00 O ATOM 565 CB LYS A 43 2.363 3.310 -7.901 1.00 0.00 C ATOM 566 CG LYS A 43 2.135 4.376 -6.825 1.00 0.00 C ATOM 567 CD LYS A 43 2.492 5.753 -7.388 1.00 0.00 C ATOM 568 CE LYS A 43 2.032 6.839 -6.414 1.00 0.00 C ATOM 569 NZ LYS A 43 2.703 8.125 -6.751 1.00 0.00 N ATOM 0 H LYS A 43 3.670 1.228 -8.756 1.00 0.00 H new ATOM 0 HA LYS A 43 4.019 4.184 -8.966 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.721 3.504 -8.760 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.092 2.327 -7.516 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.095 4.363 -6.499 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.746 4.160 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.568 5.825 -7.547 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.016 5.895 -8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.950 6.956 -6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.271 6.549 -5.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.328 8.882 -6.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.727 8.033 -6.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.523 8.360 -7.748 1.00 0.00 H new ATOM 583 N ILE A 44 5.585 4.375 -7.037 1.00 0.00 N ATOM 584 CA ILE A 44 6.495 4.507 -5.864 1.00 0.00 C ATOM 585 C ILE A 44 5.685 4.461 -4.565 1.00 0.00 C ATOM 586 O ILE A 44 4.887 5.335 -4.287 1.00 0.00 O ATOM 587 CB ILE A 44 7.236 5.842 -5.946 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.170 5.979 -4.741 1.00 0.00 C ATOM 589 CG2 ILE A 44 6.222 6.988 -5.936 1.00 0.00 C ATOM 590 CD1 ILE A 44 9.300 4.954 -4.851 1.00 0.00 C ATOM 0 H ILE A 44 5.691 5.096 -7.750 1.00 0.00 H new ATOM 0 HA ILE A 44 7.209 3.684 -5.872 1.00 0.00 H new ATOM 0 HB ILE A 44 7.819 5.880 -6.866 1.00 0.00 H new ATOM 0 HG12 ILE A 44 8.582 6.987 -4.700 1.00 0.00 H new ATOM 0 HG13 ILE A 44 7.613 5.824 -3.817 1.00 0.00 H new ATOM 0 HG21 ILE A 44 6.749 7.940 -5.994 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.554 6.890 -6.791 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.640 6.951 -5.015 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.965 5.052 -3.993 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.879 3.949 -4.871 1.00 0.00 H new ATOM 0 HD13 ILE A 44 9.863 5.130 -5.768 1.00 0.00 H new ATOM 602 N CYS A 45 5.892 3.452 -3.763 1.00 0.00 N ATOM 603 CA CYS A 45 5.143 3.355 -2.476 1.00 0.00 C ATOM 604 C CYS A 45 6.113 3.536 -1.307 1.00 0.00 C ATOM 605 O CYS A 45 5.716 3.827 -0.196 1.00 0.00 O ATOM 606 CB CYS A 45 4.461 1.991 -2.372 1.00 0.00 C ATOM 607 SG CYS A 45 5.569 0.696 -2.976 1.00 0.00 S ATOM 0 H CYS A 45 6.547 2.691 -3.943 1.00 0.00 H new ATOM 0 HA CYS A 45 4.383 4.136 -2.443 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.186 1.791 -1.336 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.539 1.991 -2.953 1.00 0.00 H new ATOM 612 N ARG A 46 7.385 3.378 -1.552 1.00 0.00 N ATOM 613 CA ARG A 46 8.386 3.552 -0.464 1.00 0.00 C ATOM 614 C ARG A 46 9.652 4.167 -1.052 1.00 0.00 C ATOM 615 O ARG A 46 9.862 4.153 -2.248 1.00 0.00 O ATOM 616 CB ARG A 46 8.713 2.195 0.164 1.00 0.00 C ATOM 617 CG ARG A 46 8.968 2.377 1.662 1.00 0.00 C ATOM 618 CD ARG A 46 8.595 1.093 2.404 1.00 0.00 C ATOM 619 NE ARG A 46 7.129 1.085 2.676 1.00 0.00 N ATOM 620 CZ ARG A 46 6.583 2.067 3.338 1.00 0.00 C ATOM 621 NH1 ARG A 46 7.318 2.826 4.106 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.302 2.290 3.235 1.00 0.00 N ATOM 0 H ARG A 46 7.775 3.135 -2.463 1.00 0.00 H new ATOM 0 HA ARG A 46 7.981 4.207 0.307 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.888 1.500 0.006 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.591 1.762 -0.316 1.00 0.00 H new ATOM 0 HG2 ARG A 46 10.017 2.618 1.836 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.381 3.213 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.870 0.223 1.808 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.150 1.027 3.340 1.00 0.00 H new ATOM 0 HE ARG A 46 6.553 0.311 2.344 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.319 2.651 4.188 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.890 3.594 4.624 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.727 1.696 2.637 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.875 3.058 3.753 1.00 0.00 H new ATOM 636 N ILE A 47 10.487 4.722 -0.225 1.00 0.00 N ATOM 637 CA ILE A 47 11.727 5.354 -0.741 1.00 0.00 C ATOM 638 C ILE A 47 12.950 4.535 -0.295 1.00 0.00 C ATOM 639 O ILE A 47 12.858 3.730 0.610 1.00 0.00 O ATOM 640 CB ILE A 47 11.780 6.802 -0.219 1.00 0.00 C ATOM 641 CG1 ILE A 47 11.813 7.754 -1.426 1.00 0.00 C ATOM 642 CG2 ILE A 47 13.003 7.028 0.686 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.433 9.093 -1.033 1.00 0.00 C ATOM 0 H ILE A 47 10.364 4.765 0.787 1.00 0.00 H new ATOM 0 HA ILE A 47 11.733 5.374 -1.831 1.00 0.00 H new ATOM 0 HB ILE A 47 10.895 6.999 0.387 1.00 0.00 H new ATOM 0 HG12 ILE A 47 12.387 7.304 -2.236 1.00 0.00 H new ATOM 0 HG13 ILE A 47 10.802 7.911 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 47 13.010 8.060 1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 47 12.952 6.354 1.541 1.00 0.00 H new ATOM 0 HG23 ILE A 47 13.915 6.830 0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 47 12.449 9.755 -1.899 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.842 9.549 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.452 8.933 -0.680 1.00 0.00 H new ATOM 655 N PRO A 48 14.057 4.766 -0.957 1.00 0.00 N ATOM 656 CA PRO A 48 15.317 4.064 -0.665 1.00 0.00 C ATOM 657 C PRO A 48 15.995 4.674 0.564 1.00 0.00 C ATOM 658 O PRO A 48 15.859 5.850 0.840 1.00 0.00 O ATOM 659 CB PRO A 48 16.158 4.297 -1.925 1.00 0.00 C ATOM 660 CG PRO A 48 15.582 5.560 -2.608 1.00 0.00 C ATOM 661 CD PRO A 48 14.157 5.750 -2.056 1.00 0.00 C ATOM 0 HA PRO A 48 15.178 3.006 -0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 48 17.208 4.438 -1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 48 16.105 3.436 -2.592 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.200 6.432 -2.393 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.565 5.441 -3.691 1.00 0.00 H new ATOM 0 HD2 PRO A 48 14.003 6.767 -1.695 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.405 5.567 -2.824 1.00 0.00 H new ATOM 669 N ARG A 49 16.725 3.885 1.302 1.00 0.00 N ATOM 670 CA ARG A 49 17.411 4.422 2.509 1.00 0.00 C ATOM 671 C ARG A 49 18.915 4.171 2.396 1.00 0.00 C ATOM 672 O ARG A 49 19.592 3.942 3.378 1.00 0.00 O ATOM 673 CB ARG A 49 16.872 3.724 3.759 1.00 0.00 C ATOM 674 CG ARG A 49 16.566 4.768 4.834 1.00 0.00 C ATOM 675 CD ARG A 49 15.265 5.492 4.485 1.00 0.00 C ATOM 676 NE ARG A 49 15.351 6.911 4.935 1.00 0.00 N ATOM 677 CZ ARG A 49 14.722 7.291 6.012 1.00 0.00 C ATOM 678 NH1 ARG A 49 13.417 7.345 6.023 1.00 0.00 N ATOM 679 NH2 ARG A 49 15.397 7.617 7.080 1.00 0.00 N ATOM 0 H ARG A 49 16.876 2.893 1.121 1.00 0.00 H new ATOM 0 HA ARG A 49 17.225 5.493 2.583 1.00 0.00 H new ATOM 0 HB2 ARG A 49 15.970 3.163 3.515 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.603 3.006 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 49 16.477 4.287 5.808 1.00 0.00 H new ATOM 0 HG3 ARG A 49 17.385 5.483 4.905 1.00 0.00 H new ATOM 0 HD2 ARG A 49 15.090 5.450 3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 49 14.421 4.997 4.965 1.00 0.00 H new ATOM 0 HE ARG A 49 15.901 7.584 4.401 1.00 0.00 H new ATOM 0 HH11 ARG A 49 12.889 7.090 5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 49 12.926 7.642 6.866 1.00 0.00 H new ATOM 0 HH21 ARG A 49 16.416 7.574 7.072 1.00 0.00 H new ATOM 0 HH22 ARG A 49 14.906 7.914 7.923 1.00 0.00 H new ATOM 693 N GLY A 50 19.445 4.216 1.203 1.00 0.00 N ATOM 694 CA GLY A 50 20.905 3.982 1.029 1.00 0.00 C ATOM 695 C GLY A 50 21.182 2.479 0.959 1.00 0.00 C ATOM 696 O GLY A 50 22.191 2.002 1.442 1.00 0.00 O ATOM 0 H GLY A 50 18.930 4.405 0.343 1.00 0.00 H new ATOM 0 HA2 GLY A 50 21.255 4.469 0.119 1.00 0.00 H new ATOM 0 HA3 GLY A 50 21.455 4.425 1.859 1.00 0.00 H new ATOM 700 N GLU A 51 20.299 1.727 0.359 1.00 0.00 N ATOM 701 CA GLU A 51 20.518 0.255 0.260 1.00 0.00 C ATOM 702 C GLU A 51 19.286 -0.413 -0.348 1.00 0.00 C ATOM 703 O GLU A 51 19.377 -1.438 -0.994 1.00 0.00 O ATOM 704 CB GLU A 51 20.772 -0.320 1.655 1.00 0.00 C ATOM 705 CG GLU A 51 19.645 0.111 2.596 1.00 0.00 C ATOM 706 CD GLU A 51 20.141 0.064 4.043 1.00 0.00 C ATOM 707 OE1 GLU A 51 21.295 0.389 4.264 1.00 0.00 O ATOM 708 OE2 GLU A 51 19.357 -0.296 4.906 1.00 0.00 O ATOM 0 H GLU A 51 19.437 2.068 -0.066 1.00 0.00 H new ATOM 0 HA GLU A 51 21.382 0.064 -0.377 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.825 -1.408 1.608 1.00 0.00 H new ATOM 0 HB3 GLU A 51 21.732 0.030 2.035 1.00 0.00 H new ATOM 0 HG2 GLU A 51 19.314 1.119 2.346 1.00 0.00 H new ATOM 0 HG3 GLU A 51 18.784 -0.546 2.474 1.00 0.00 H new ATOM 715 N MET A 52 18.134 0.156 -0.144 1.00 0.00 N ATOM 716 CA MET A 52 16.893 -0.448 -0.706 1.00 0.00 C ATOM 717 C MET A 52 16.450 0.345 -1.941 1.00 0.00 C ATOM 718 O MET A 52 16.604 1.548 -1.984 1.00 0.00 O ATOM 719 CB MET A 52 15.785 -0.411 0.348 1.00 0.00 C ATOM 720 CG MET A 52 15.645 -1.793 0.988 1.00 0.00 C ATOM 721 SD MET A 52 15.659 -1.629 2.790 1.00 0.00 S ATOM 722 CE MET A 52 15.563 -3.394 3.179 1.00 0.00 C ATOM 0 H MET A 52 17.996 1.015 0.388 1.00 0.00 H new ATOM 0 HA MET A 52 17.090 -1.482 -0.990 1.00 0.00 H new ATOM 0 HB2 MET A 52 16.018 0.333 1.110 1.00 0.00 H new ATOM 0 HB3 MET A 52 14.842 -0.113 -0.110 1.00 0.00 H new ATOM 0 HG2 MET A 52 14.717 -2.264 0.662 1.00 0.00 H new ATOM 0 HG3 MET A 52 16.461 -2.439 0.665 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.648 -3.534 4.257 1.00 0.00 H new ATOM 0 HE2 MET A 52 14.608 -3.791 2.836 1.00 0.00 H new ATOM 0 HE3 MET A 52 16.376 -3.921 2.679 1.00 0.00 H new ATOM 732 N PRO A 53 15.908 -0.354 -2.908 1.00 0.00 N ATOM 733 CA PRO A 53 15.428 0.259 -4.161 1.00 0.00 C ATOM 734 C PRO A 53 14.066 0.930 -3.950 1.00 0.00 C ATOM 735 O PRO A 53 13.388 0.688 -2.971 1.00 0.00 O ATOM 736 CB PRO A 53 15.297 -0.932 -5.115 1.00 0.00 C ATOM 737 CG PRO A 53 15.154 -2.189 -4.226 1.00 0.00 C ATOM 738 CD PRO A 53 15.729 -1.821 -2.846 1.00 0.00 C ATOM 0 HA PRO A 53 16.095 1.036 -4.535 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.430 -0.815 -5.765 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.172 -1.010 -5.761 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.109 -2.488 -4.143 1.00 0.00 H new ATOM 0 HG3 PRO A 53 15.693 -3.032 -4.658 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.050 -2.106 -2.043 1.00 0.00 H new ATOM 0 HD3 PRO A 53 16.675 -2.330 -2.660 1.00 0.00 H new ATOM 746 N ASP A 54 13.664 1.767 -4.866 1.00 0.00 N ATOM 747 CA ASP A 54 12.347 2.452 -4.733 1.00 0.00 C ATOM 748 C ASP A 54 11.226 1.420 -4.884 1.00 0.00 C ATOM 749 O ASP A 54 11.028 0.858 -5.943 1.00 0.00 O ATOM 750 CB ASP A 54 12.212 3.501 -5.836 1.00 0.00 C ATOM 751 CG ASP A 54 13.467 4.376 -5.872 1.00 0.00 C ATOM 752 OD1 ASP A 54 13.506 5.350 -5.140 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.366 4.057 -6.633 1.00 0.00 O ATOM 0 H ASP A 54 14.193 2.007 -5.704 1.00 0.00 H new ATOM 0 HA ASP A 54 12.279 2.932 -3.757 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.070 3.013 -6.800 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.331 4.118 -5.658 1.00 0.00 H new ATOM 758 N ASP A 55 10.492 1.163 -3.837 1.00 0.00 N ATOM 759 CA ASP A 55 9.388 0.164 -3.928 1.00 0.00 C ATOM 760 C ASP A 55 8.298 0.690 -4.871 1.00 0.00 C ATOM 761 O ASP A 55 8.073 1.879 -4.972 1.00 0.00 O ATOM 762 CB ASP A 55 8.802 -0.066 -2.534 1.00 0.00 C ATOM 763 CG ASP A 55 8.292 -1.505 -2.424 1.00 0.00 C ATOM 764 OD1 ASP A 55 8.270 -2.183 -3.437 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.935 -1.903 -1.328 1.00 0.00 O ATOM 0 H ASP A 55 10.608 1.600 -2.923 1.00 0.00 H new ATOM 0 HA ASP A 55 9.774 -0.778 -4.319 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.561 0.121 -1.774 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.987 0.635 -2.351 1.00 0.00 H new ATOM 770 N ARG A 56 7.624 -0.188 -5.571 1.00 0.00 N ATOM 771 CA ARG A 56 6.557 0.264 -6.514 1.00 0.00 C ATOM 772 C ARG A 56 5.306 -0.601 -6.341 1.00 0.00 C ATOM 773 O ARG A 56 5.355 -1.807 -6.475 1.00 0.00 O ATOM 774 CB ARG A 56 7.056 0.133 -7.955 1.00 0.00 C ATOM 775 CG ARG A 56 8.482 0.680 -8.066 1.00 0.00 C ATOM 776 CD ARG A 56 8.434 2.138 -8.527 1.00 0.00 C ATOM 777 NE ARG A 56 9.686 2.831 -8.112 1.00 0.00 N ATOM 778 CZ ARG A 56 10.483 3.340 -9.013 1.00 0.00 C ATOM 779 NH1 ARG A 56 11.210 2.553 -9.760 1.00 0.00 N ATOM 780 NH2 ARG A 56 10.553 4.633 -9.168 1.00 0.00 N ATOM 0 H ARG A 56 7.767 -1.197 -5.530 1.00 0.00 H new ATOM 0 HA ARG A 56 6.314 1.304 -6.299 1.00 0.00 H new ATOM 0 HB2 ARG A 56 7.033 -0.912 -8.263 1.00 0.00 H new ATOM 0 HB3 ARG A 56 6.395 0.678 -8.629 1.00 0.00 H new ATOM 0 HG2 ARG A 56 8.986 0.608 -7.102 1.00 0.00 H new ATOM 0 HG3 ARG A 56 9.058 0.083 -8.773 1.00 0.00 H new ATOM 0 HD2 ARG A 56 8.322 2.185 -9.610 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.568 2.639 -8.095 1.00 0.00 H new ATOM 0 HE ARG A 56 9.921 2.908 -7.122 1.00 0.00 H new ATOM 0 HH11 ARG A 56 11.155 1.542 -9.640 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.833 2.950 -10.464 1.00 0.00 H new ATOM 0 HH21 ARG A 56 9.985 5.248 -8.585 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.176 5.029 -9.872 1.00 0.00 H new ATOM 794 N CYS A 57 4.180 0.002 -6.062 1.00 0.00 N ATOM 795 CA CYS A 57 2.935 -0.801 -5.904 1.00 0.00 C ATOM 796 C CYS A 57 2.698 -1.588 -7.191 1.00 0.00 C ATOM 797 O CYS A 57 3.266 -1.281 -8.224 1.00 0.00 O ATOM 798 CB CYS A 57 1.742 0.123 -5.648 1.00 0.00 C ATOM 799 SG CYS A 57 1.709 0.606 -3.905 1.00 0.00 S ATOM 0 H CYS A 57 4.070 1.008 -5.938 1.00 0.00 H new ATOM 0 HA CYS A 57 3.042 -1.480 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.813 1.009 -6.280 1.00 0.00 H new ATOM 0 HB3 CYS A 57 0.814 -0.383 -5.913 1.00 0.00 H new ATOM 804 N THR A 58 1.874 -2.602 -7.140 1.00 0.00 N ATOM 805 CA THR A 58 1.610 -3.415 -8.361 1.00 0.00 C ATOM 806 C THR A 58 0.309 -2.961 -9.028 1.00 0.00 C ATOM 807 O THR A 58 -0.251 -3.658 -9.850 1.00 0.00 O ATOM 808 CB THR A 58 1.492 -4.890 -7.975 1.00 0.00 C ATOM 809 OG1 THR A 58 0.341 -5.073 -7.162 1.00 0.00 O ATOM 810 CG2 THR A 58 2.741 -5.317 -7.200 1.00 0.00 C ATOM 0 H THR A 58 1.373 -2.901 -6.304 1.00 0.00 H new ATOM 0 HA THR A 58 2.435 -3.280 -9.061 1.00 0.00 H new ATOM 0 HB THR A 58 1.401 -5.497 -8.876 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.262 -6.018 -6.915 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.657 -6.368 -6.925 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.623 -5.175 -7.824 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.834 -4.712 -6.298 1.00 0.00 H new ATOM 818 N GLY A 59 -0.177 -1.798 -8.689 1.00 0.00 N ATOM 819 CA GLY A 59 -1.440 -1.309 -9.318 1.00 0.00 C ATOM 820 C GLY A 59 -2.631 -2.105 -8.779 1.00 0.00 C ATOM 821 O GLY A 59 -3.574 -1.548 -8.254 1.00 0.00 O ATOM 0 H GLY A 59 0.243 -1.167 -8.007 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.575 -0.248 -9.107 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.382 -1.414 -10.401 1.00 0.00 H new ATOM 825 N GLN A 60 -2.601 -3.405 -8.910 1.00 0.00 N ATOM 826 CA GLN A 60 -3.736 -4.232 -8.409 1.00 0.00 C ATOM 827 C GLN A 60 -3.746 -4.222 -6.878 1.00 0.00 C ATOM 828 O GLN A 60 -4.630 -4.772 -6.252 1.00 0.00 O ATOM 829 CB GLN A 60 -3.574 -5.671 -8.904 1.00 0.00 C ATOM 830 CG GLN A 60 -3.717 -5.708 -10.426 1.00 0.00 C ATOM 831 CD GLN A 60 -3.369 -7.109 -10.935 1.00 0.00 C ATOM 832 OE1 GLN A 60 -4.045 -8.067 -10.620 1.00 0.00 O ATOM 833 NE2 GLN A 60 -2.334 -7.268 -11.713 1.00 0.00 N ATOM 0 H GLN A 60 -1.840 -3.929 -9.342 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.674 -3.819 -8.780 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.599 -6.060 -8.611 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.325 -6.312 -8.442 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.736 -5.447 -10.713 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -3.058 -4.969 -10.882 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -1.766 -6.463 -11.977 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -2.092 -8.197 -12.057 1.00 0.00 H new ATOM 842 N SER A 61 -2.771 -3.605 -6.270 1.00 0.00 N ATOM 843 CA SER A 61 -2.730 -3.567 -4.781 1.00 0.00 C ATOM 844 C SER A 61 -2.578 -2.121 -4.307 1.00 0.00 C ATOM 845 O SER A 61 -1.487 -1.592 -4.238 1.00 0.00 O ATOM 846 CB SER A 61 -1.542 -4.392 -4.284 1.00 0.00 C ATOM 847 OG SER A 61 -1.955 -5.200 -3.190 1.00 0.00 O ATOM 0 H SER A 61 -2.002 -3.126 -6.739 1.00 0.00 H new ATOM 0 HA SER A 61 -3.656 -3.982 -4.383 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.158 -5.019 -5.089 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.730 -3.733 -3.978 1.00 0.00 H new ATOM 0 HG SER A 61 -1.196 -5.731 -2.871 1.00 0.00 H new ATOM 853 N ALA A 62 -3.664 -1.477 -3.973 1.00 0.00 N ATOM 854 CA ALA A 62 -3.574 -0.068 -3.498 1.00 0.00 C ATOM 855 C ALA A 62 -2.434 0.045 -2.485 1.00 0.00 C ATOM 856 O ALA A 62 -1.708 1.018 -2.456 1.00 0.00 O ATOM 857 CB ALA A 62 -4.891 0.335 -2.834 1.00 0.00 C ATOM 0 H ALA A 62 -4.607 -1.865 -4.009 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.382 0.593 -4.343 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.823 1.366 -2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.704 0.247 -3.555 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -5.086 -0.321 -1.986 1.00 0.00 H new ATOM 863 N ASP A 63 -2.269 -0.949 -1.656 1.00 0.00 N ATOM 864 CA ASP A 63 -1.173 -0.906 -0.648 1.00 0.00 C ATOM 865 C ASP A 63 0.141 -1.304 -1.323 1.00 0.00 C ATOM 866 O ASP A 63 0.175 -1.616 -2.497 1.00 0.00 O ATOM 867 CB ASP A 63 -1.484 -1.882 0.489 1.00 0.00 C ATOM 868 CG ASP A 63 -2.859 -1.559 1.078 1.00 0.00 C ATOM 869 OD1 ASP A 63 -2.927 -0.695 1.936 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.822 -2.182 0.659 1.00 0.00 O ATOM 0 H ASP A 63 -2.846 -1.790 -1.633 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.086 0.101 -0.241 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.467 -2.907 0.118 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.719 -1.811 1.263 1.00 0.00 H new ATOM 875 N CYS A 64 1.223 -1.295 -0.596 1.00 0.00 N ATOM 876 CA CYS A 64 2.528 -1.672 -1.206 1.00 0.00 C ATOM 877 C CYS A 64 3.104 -2.883 -0.480 1.00 0.00 C ATOM 878 O CYS A 64 3.308 -2.854 0.718 1.00 0.00 O ATOM 879 CB CYS A 64 3.493 -0.493 -1.108 1.00 0.00 C ATOM 880 SG CYS A 64 5.069 -0.934 -1.887 1.00 0.00 S ATOM 0 H CYS A 64 1.260 -1.044 0.392 1.00 0.00 H new ATOM 0 HA CYS A 64 2.381 -1.927 -2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.066 0.382 -1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.654 -0.227 -0.063 1.00 0.00 H new ATOM 885 N PRO A 65 3.340 -3.924 -1.237 1.00 0.00 N ATOM 886 CA PRO A 65 3.881 -5.178 -0.710 1.00 0.00 C ATOM 887 C PRO A 65 5.400 -5.080 -0.535 1.00 0.00 C ATOM 888 O PRO A 65 5.891 -4.705 0.512 1.00 0.00 O ATOM 889 CB PRO A 65 3.524 -6.195 -1.794 1.00 0.00 C ATOM 890 CG PRO A 65 3.313 -5.404 -3.102 1.00 0.00 C ATOM 891 CD PRO A 65 3.086 -3.944 -2.696 1.00 0.00 C ATOM 0 HA PRO A 65 3.482 -5.440 0.270 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.321 -6.929 -1.912 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.622 -6.744 -1.525 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.181 -5.495 -3.754 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.457 -5.790 -3.655 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.763 -3.274 -3.226 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.071 -3.620 -2.927 1.00 0.00 H new ATOM 899 N ARG A 66 6.147 -5.414 -1.553 1.00 0.00 N ATOM 900 CA ARG A 66 7.631 -5.342 -1.443 1.00 0.00 C ATOM 901 C ARG A 66 8.241 -5.221 -2.842 1.00 0.00 C ATOM 902 O ARG A 66 7.539 -5.135 -3.829 1.00 0.00 O ATOM 903 CB ARG A 66 8.153 -6.612 -0.769 1.00 0.00 C ATOM 904 CG ARG A 66 7.432 -7.831 -1.350 1.00 0.00 C ATOM 905 CD ARG A 66 6.293 -8.248 -0.416 1.00 0.00 C ATOM 906 NE ARG A 66 5.902 -9.656 -0.707 1.00 0.00 N ATOM 907 CZ ARG A 66 5.540 -10.446 0.266 1.00 0.00 C ATOM 908 NH1 ARG A 66 5.131 -9.942 1.398 1.00 0.00 N ATOM 909 NH2 ARG A 66 5.587 -11.741 0.108 1.00 0.00 N ATOM 0 H ARG A 66 5.793 -5.733 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 66 7.910 -4.472 -0.848 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.228 -6.704 -0.925 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.990 -6.559 0.307 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.037 -7.596 -2.338 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.134 -8.656 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.608 -8.154 0.623 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.437 -7.586 -0.551 1.00 0.00 H new ATOM 0 HE ARG A 66 5.917 -10.002 -1.666 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.094 -8.930 1.522 1.00 0.00 H new ATOM 0 HH12 ARG A 66 4.848 -10.560 2.159 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.907 -12.136 -0.777 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.304 -12.358 0.869 1.00 0.00 H new ATOM 923 N TYR A 67 9.543 -5.214 -2.934 1.00 0.00 N ATOM 924 CA TYR A 67 10.195 -5.098 -4.269 1.00 0.00 C ATOM 925 C TYR A 67 10.775 -6.455 -4.675 1.00 0.00 C ATOM 926 O TYR A 67 11.417 -6.585 -5.699 1.00 0.00 O ATOM 927 CB TYR A 67 11.322 -4.066 -4.197 1.00 0.00 C ATOM 928 CG TYR A 67 12.133 -4.292 -2.944 1.00 0.00 C ATOM 929 CD1 TYR A 67 12.893 -5.460 -2.803 1.00 0.00 C ATOM 930 CD2 TYR A 67 12.124 -3.336 -1.924 1.00 0.00 C ATOM 931 CE1 TYR A 67 13.644 -5.670 -1.640 1.00 0.00 C ATOM 932 CE2 TYR A 67 12.875 -3.545 -0.761 1.00 0.00 C ATOM 933 CZ TYR A 67 13.634 -4.713 -0.618 1.00 0.00 C ATOM 934 OH TYR A 67 14.374 -4.919 0.528 1.00 0.00 O ATOM 0 H TYR A 67 10.183 -5.284 -2.143 1.00 0.00 H new ATOM 0 HA TYR A 67 9.457 -4.783 -5.007 1.00 0.00 H new ATOM 0 HB2 TYR A 67 11.961 -4.148 -5.076 1.00 0.00 H new ATOM 0 HB3 TYR A 67 10.907 -3.058 -4.197 1.00 0.00 H new ATOM 0 HD1 TYR A 67 12.900 -6.198 -3.591 1.00 0.00 H new ATOM 0 HD2 TYR A 67 11.537 -2.436 -2.033 1.00 0.00 H new ATOM 0 HE1 TYR A 67 14.231 -6.570 -1.531 1.00 0.00 H new ATOM 0 HE2 TYR A 67 12.869 -2.805 0.026 1.00 0.00 H new ATOM 0 HH TYR A 67 15.165 -5.457 0.315 1.00 0.00 H new ATOM 944 N HIS A 68 10.555 -7.469 -3.884 1.00 0.00 N ATOM 945 CA HIS A 68 11.096 -8.814 -4.229 1.00 0.00 C ATOM 946 C HIS A 68 10.125 -9.528 -5.172 1.00 0.00 C ATOM 947 O HIS A 68 10.345 -10.696 -5.443 1.00 0.00 O ATOM 948 CB HIS A 68 11.266 -9.637 -2.951 1.00 0.00 C ATOM 949 CG HIS A 68 12.384 -10.626 -3.136 1.00 0.00 C ATOM 950 ND1 HIS A 68 13.676 -10.369 -2.706 1.00 0.00 N ATOM 951 CD2 HIS A 68 12.418 -11.877 -3.701 1.00 0.00 C ATOM 952 CE1 HIS A 68 14.427 -11.441 -3.017 1.00 0.00 C ATOM 953 NE2 HIS A 68 13.708 -12.390 -3.625 1.00 0.00 N ATOM 954 OXT HIS A 68 9.177 -8.894 -5.606 1.00 0.00 O ATOM 0 H HIS A 68 10.024 -7.424 -3.014 1.00 0.00 H new ATOM 0 HA HIS A 68 12.062 -8.703 -4.721 1.00 0.00 H new ATOM 0 HB2 HIS A 68 11.483 -8.980 -2.109 1.00 0.00 H new ATOM 0 HB3 HIS A 68 10.339 -10.160 -2.716 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.571 -12.385 -4.138 1.00 0.00 H new ATOM 0 HE1 HIS A 68 15.482 -11.525 -2.802 1.00 0.00 H new ATOM 0 HE2 HIS A 68 14.035 -13.296 -3.961 1.00 0.00 H new TER 962 HIS A 68