USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 358 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 33 GLN :FLIP amide:sc= -0.19 F(o=-1.3,f=-0.35) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 159:sc= -0.158 (180deg=-0.00683) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.72 K(o=1.8,f=-9.3) USER MOD Set 2.2: A 16 LYS NZ :NH3+ 173:sc= 0.782 (180deg=0) USER MOD Set 2.3: A 19 GLN : amide:sc= 0.317 K(o=1.8,f=-9.2!) USER MOD Set 3.1: A 8 GLN : amide:sc= 0.849 K(o=1.8,f=0.97) USER MOD Set 3.2: A 12 CYS SG : rot 75:sc= 0.929 USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0502) USER MOD Single : A 10 GLN : amide:sc= -0.573 X(o=-0.57,f=-0.79) USER MOD Single : A 21 ASN : amide:sc= 1.17 K(o=1.2,f=-0.048) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 164:sc= -0.0307 (180deg=-0.172) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0676 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 1.41 K(o=1.4,f=-0.18) USER MOD Single : A 41 GLN : amide:sc= 0.911 K(o=0.91,f=-0.12) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -159:sc= 0.489 (180deg=0.308) USER MOD Single : A 47 SER OG : rot 103:sc= 1.25 USER MOD Single : A 51 SER OG : rot -28:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 73 N ASP A 5 8.990 10.423 1.373 1.00 0.00 N ATOM 74 CA ASP A 5 7.894 9.516 1.073 1.00 0.00 C ATOM 75 C ASP A 5 7.765 8.472 2.198 1.00 0.00 C ATOM 76 O ASP A 5 8.535 7.512 2.213 1.00 0.00 O ATOM 77 CB ASP A 5 8.118 8.877 -0.307 1.00 0.00 C ATOM 78 CG ASP A 5 6.904 8.093 -0.807 1.00 0.00 C ATOM 79 OD1 ASP A 5 6.091 7.609 0.019 1.00 0.00 O ATOM 80 OD2 ASP A 5 6.748 8.000 -2.044 1.00 0.00 O ATOM 0 HA ASP A 5 6.950 10.059 1.028 1.00 0.00 H new ATOM 0 HB2 ASP A 5 8.361 9.658 -1.028 1.00 0.00 H new ATOM 0 HB3 ASP A 5 8.979 8.210 -0.257 1.00 0.00 H new ATOM 85 N PRO A 6 6.798 8.603 3.130 1.00 0.00 N ATOM 86 CA PRO A 6 6.652 7.707 4.278 1.00 0.00 C ATOM 87 C PRO A 6 6.193 6.308 3.870 1.00 0.00 C ATOM 88 O PRO A 6 6.425 5.321 4.571 1.00 0.00 O ATOM 89 CB PRO A 6 5.572 8.337 5.140 1.00 0.00 C ATOM 90 CG PRO A 6 4.700 9.100 4.152 1.00 0.00 C ATOM 91 CD PRO A 6 5.671 9.514 3.057 1.00 0.00 C ATOM 0 HA PRO A 6 7.609 7.590 4.786 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.998 7.580 5.675 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.999 9.003 5.890 1.00 0.00 H new ATOM 0 HG2 PRO A 6 3.898 8.475 3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.230 9.966 4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.195 9.462 2.078 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.997 10.544 3.199 1.00 0.00 H new ATOM 99 N CYS A 7 5.508 6.233 2.729 1.00 0.00 N ATOM 100 CA CYS A 7 4.827 5.058 2.265 1.00 0.00 C ATOM 101 C CYS A 7 5.724 4.235 1.359 1.00 0.00 C ATOM 102 O CYS A 7 5.424 3.075 1.078 1.00 0.00 O ATOM 103 CB CYS A 7 3.552 5.503 1.553 1.00 0.00 C ATOM 104 SG CYS A 7 2.255 6.109 2.677 1.00 0.00 S ATOM 0 H CYS A 7 5.418 7.024 2.092 1.00 0.00 H new ATOM 0 HA CYS A 7 4.566 4.414 3.105 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.800 6.291 0.842 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.158 4.666 0.977 1.00 0.00 H new ATOM 106 N GLN A 8 6.857 4.803 0.945 1.00 0.00 N ATOM 107 CA GLN A 8 7.810 4.140 0.089 1.00 0.00 C ATOM 108 C GLN A 8 8.420 2.920 0.798 1.00 0.00 C ATOM 109 O GLN A 8 8.805 1.957 0.132 1.00 0.00 O ATOM 110 CB GLN A 8 8.802 5.207 -0.378 1.00 0.00 C ATOM 111 CG GLN A 8 10.023 4.669 -1.102 1.00 0.00 C ATOM 112 CD GLN A 8 9.700 4.035 -2.454 1.00 0.00 C ATOM 113 OE1 GLN A 8 9.675 4.709 -3.475 1.00 0.00 O ATOM 114 NE2 GLN A 8 9.435 2.737 -2.485 1.00 0.00 N ATOM 0 H GLN A 8 7.132 5.750 1.205 1.00 0.00 H new ATOM 0 HA GLN A 8 7.353 3.708 -0.801 1.00 0.00 H new ATOM 0 HB2 GLN A 8 8.283 5.902 -1.038 1.00 0.00 H new ATOM 0 HB3 GLN A 8 9.134 5.779 0.489 1.00 0.00 H new ATOM 0 HG2 GLN A 8 10.734 5.481 -1.251 1.00 0.00 H new ATOM 0 HG3 GLN A 8 10.513 3.928 -0.470 1.00 0.00 H new ATOM 0 HE21 GLN A 8 9.460 2.191 -1.624 1.00 0.00 H new ATOM 0 HE22 GLN A 8 9.206 2.284 -3.370 1.00 0.00 H new ATOM 123 N LYS A 9 8.438 2.915 2.137 1.00 0.00 N ATOM 124 CA LYS A 9 8.770 1.743 2.930 1.00 0.00 C ATOM 125 C LYS A 9 7.759 0.633 2.669 1.00 0.00 C ATOM 126 O LYS A 9 8.130 -0.479 2.304 1.00 0.00 O ATOM 127 CB LYS A 9 8.791 2.123 4.417 1.00 0.00 C ATOM 128 CG LYS A 9 9.136 0.957 5.363 1.00 0.00 C ATOM 129 CD LYS A 9 10.516 0.327 5.102 1.00 0.00 C ATOM 130 CE LYS A 9 10.787 -0.854 6.039 1.00 0.00 C ATOM 131 NZ LYS A 9 10.889 -0.440 7.451 1.00 0.00 N ATOM 0 H LYS A 9 8.219 3.738 2.699 1.00 0.00 H new ATOM 0 HA LYS A 9 9.757 1.377 2.647 1.00 0.00 H new ATOM 0 HB2 LYS A 9 9.516 2.923 4.566 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.815 2.522 4.692 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.100 1.315 6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.372 0.186 5.266 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.572 -0.010 4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.291 1.082 5.234 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.987 -1.587 5.935 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.712 -1.347 5.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.205 -1.246 8.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.575 0.337 7.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.959 -0.119 7.787 1.00 0.00 H new ATOM 145 N GLN A 10 6.475 0.944 2.832 1.00 0.00 N ATOM 146 CA GLN A 10 5.399 -0.026 2.689 1.00 0.00 C ATOM 147 C GLN A 10 5.367 -0.554 1.247 1.00 0.00 C ATOM 148 O GLN A 10 5.219 -1.756 1.055 1.00 0.00 O ATOM 149 CB GLN A 10 4.056 0.569 3.153 1.00 0.00 C ATOM 150 CG GLN A 10 3.926 0.690 4.685 1.00 0.00 C ATOM 151 CD GLN A 10 4.961 1.625 5.314 1.00 0.00 C ATOM 152 OE1 GLN A 10 5.908 1.181 5.945 1.00 0.00 O ATOM 153 NE2 GLN A 10 4.825 2.927 5.098 1.00 0.00 N ATOM 0 H GLN A 10 6.153 1.883 3.068 1.00 0.00 H new ATOM 0 HA GLN A 10 5.584 -0.881 3.339 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.933 1.556 2.708 1.00 0.00 H new ATOM 0 HB3 GLN A 10 3.244 -0.053 2.777 1.00 0.00 H new ATOM 0 HG2 GLN A 10 2.927 1.050 4.929 1.00 0.00 H new ATOM 0 HG3 GLN A 10 4.025 -0.300 5.129 1.00 0.00 H new ATOM 0 HE21 GLN A 10 4.026 3.275 4.568 1.00 0.00 H new ATOM 0 HE22 GLN A 10 5.519 3.580 5.462 1.00 0.00 H new ATOM 162 N ALA A 11 5.603 0.312 0.249 1.00 0.00 N ATOM 163 CA ALA A 11 5.820 -0.050 -1.151 1.00 0.00 C ATOM 164 C ALA A 11 6.943 -1.071 -1.316 1.00 0.00 C ATOM 165 O ALA A 11 6.779 -2.041 -2.053 1.00 0.00 O ATOM 166 CB ALA A 11 6.129 1.198 -1.977 1.00 0.00 C ATOM 0 H ALA A 11 5.649 1.319 0.406 1.00 0.00 H new ATOM 0 HA ALA A 11 4.900 -0.511 -1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.289 0.915 -3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.291 1.893 -1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.028 1.678 -1.589 1.00 0.00 H new ATOM 172 N CYS A 12 8.066 -0.877 -0.621 1.00 0.00 N ATOM 173 CA CYS A 12 9.131 -1.872 -0.612 1.00 0.00 C ATOM 174 C CYS A 12 8.610 -3.210 -0.089 1.00 0.00 C ATOM 175 O CYS A 12 8.862 -4.249 -0.694 1.00 0.00 O ATOM 176 CB CYS A 12 10.341 -1.423 0.213 1.00 0.00 C ATOM 177 SG CYS A 12 11.133 0.035 -0.515 1.00 0.00 S ATOM 0 H CYS A 12 8.257 -0.045 -0.062 1.00 0.00 H new ATOM 0 HA CYS A 12 9.463 -1.990 -1.643 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.025 -1.197 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.063 -2.237 0.276 1.00 0.00 H new ATOM 0 HG CYS A 12 10.406 1.087 -0.279 1.00 0.00 H new ATOM 182 N GLU A 13 7.856 -3.199 1.014 1.00 0.00 N ATOM 183 CA GLU A 13 7.314 -4.418 1.594 1.00 0.00 C ATOM 184 C GLU A 13 6.260 -5.078 0.702 1.00 0.00 C ATOM 185 O GLU A 13 6.000 -6.258 0.911 1.00 0.00 O ATOM 186 CB GLU A 13 6.709 -4.184 2.989 1.00 0.00 C ATOM 187 CG GLU A 13 7.633 -3.495 3.996 1.00 0.00 C ATOM 188 CD GLU A 13 9.044 -4.088 4.027 1.00 0.00 C ATOM 189 OE1 GLU A 13 9.148 -5.315 4.251 1.00 0.00 O ATOM 190 OE2 GLU A 13 9.998 -3.310 3.804 1.00 0.00 O ATOM 0 H GLU A 13 7.609 -2.350 1.522 1.00 0.00 H new ATOM 0 HA GLU A 13 8.167 -5.090 1.684 1.00 0.00 H new ATOM 0 HB2 GLU A 13 5.806 -3.583 2.879 1.00 0.00 H new ATOM 0 HB3 GLU A 13 6.404 -5.146 3.400 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.697 -2.434 3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 13 7.194 -3.568 4.991 1.00 0.00 H new ATOM 197 N ILE A 14 5.676 -4.401 -0.296 1.00 0.00 N ATOM 198 CA ILE A 14 4.852 -5.068 -1.294 1.00 0.00 C ATOM 199 C ILE A 14 5.720 -6.102 -2.001 1.00 0.00 C ATOM 200 O ILE A 14 5.384 -7.286 -2.046 1.00 0.00 O ATOM 201 CB ILE A 14 4.270 -4.083 -2.311 1.00 0.00 C ATOM 202 CG1 ILE A 14 3.475 -2.934 -1.698 1.00 0.00 C ATOM 203 CG2 ILE A 14 3.431 -4.811 -3.366 1.00 0.00 C ATOM 204 CD1 ILE A 14 2.225 -3.327 -0.939 1.00 0.00 C ATOM 0 H ILE A 14 5.763 -3.393 -0.427 1.00 0.00 H new ATOM 0 HA ILE A 14 4.005 -5.542 -0.798 1.00 0.00 H new ATOM 0 HB ILE A 14 5.136 -3.623 -2.786 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.130 -2.385 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 14 3.192 -2.247 -2.496 1.00 0.00 H new ATOM 0 HG21 ILE A 14 3.030 -4.087 -4.075 1.00 0.00 H new ATOM 0 HG22 ILE A 14 4.056 -5.530 -3.896 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.609 -5.335 -2.879 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.741 -2.432 -0.547 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.540 -3.846 -1.610 1.00 0.00 H new ATOM 0 HD13 ILE A 14 2.493 -3.986 -0.113 1.00 0.00 H new ATOM 216 N GLN A 15 6.854 -5.630 -2.528 1.00 0.00 N ATOM 217 CA GLN A 15 7.851 -6.485 -3.127 1.00 0.00 C ATOM 218 C GLN A 15 8.304 -7.518 -2.105 1.00 0.00 C ATOM 219 O GLN A 15 8.215 -8.707 -2.379 1.00 0.00 O ATOM 220 CB GLN A 15 9.015 -5.670 -3.719 1.00 0.00 C ATOM 221 CG GLN A 15 8.662 -5.051 -5.081 1.00 0.00 C ATOM 222 CD GLN A 15 8.377 -6.104 -6.157 1.00 0.00 C ATOM 223 OE1 GLN A 15 8.776 -7.260 -6.047 1.00 0.00 O ATOM 224 NE2 GLN A 15 7.663 -5.733 -7.211 1.00 0.00 N ATOM 0 H GLN A 15 7.095 -4.639 -2.545 1.00 0.00 H new ATOM 0 HA GLN A 15 7.414 -7.018 -3.971 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.291 -4.878 -3.023 1.00 0.00 H new ATOM 0 HB3 GLN A 15 9.887 -6.315 -3.831 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.789 -4.409 -4.967 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.484 -4.416 -5.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.336 -4.770 -7.292 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.440 -6.411 -7.940 1.00 0.00 H new ATOM 233 N LYS A 16 8.724 -7.116 -0.904 1.00 0.00 N ATOM 234 CA LYS A 16 9.300 -8.102 0.004 1.00 0.00 C ATOM 235 C LYS A 16 8.270 -9.141 0.438 1.00 0.00 C ATOM 236 O LYS A 16 8.633 -10.303 0.610 1.00 0.00 O ATOM 237 CB LYS A 16 9.913 -7.456 1.267 1.00 0.00 C ATOM 238 CG LYS A 16 10.833 -6.229 1.097 1.00 0.00 C ATOM 239 CD LYS A 16 11.764 -6.274 -0.118 1.00 0.00 C ATOM 240 CE LYS A 16 12.602 -7.542 -0.031 1.00 0.00 C ATOM 241 NZ LYS A 16 13.373 -7.774 -1.263 1.00 0.00 N ATOM 0 H LYS A 16 8.680 -6.160 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 16 10.094 -8.589 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 16 9.092 -7.166 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.481 -8.226 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 16 10.212 -5.336 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 16 11.440 -6.123 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 16 11.184 -6.264 -1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.407 -5.394 -0.136 1.00 0.00 H new ATOM 0 HE2 LYS A 16 13.284 -7.469 0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 16 11.951 -8.396 0.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.019 -8.577 -1.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.722 -7.986 -2.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.924 -6.923 -1.493 1.00 0.00 H new ATOM 255 N CYS A 17 6.996 -8.756 0.555 1.00 0.00 N ATOM 256 CA CYS A 17 5.909 -9.694 0.746 1.00 0.00 C ATOM 257 C CYS A 17 5.902 -10.682 -0.406 1.00 0.00 C ATOM 258 O CYS A 17 5.896 -11.881 -0.158 1.00 0.00 O ATOM 259 CB CYS A 17 4.565 -8.974 0.846 1.00 0.00 C ATOM 260 SG CYS A 17 3.123 -10.073 0.822 1.00 0.00 S ATOM 0 H CYS A 17 6.699 -7.781 0.519 1.00 0.00 H new ATOM 0 HA CYS A 17 6.061 -10.226 1.685 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.547 -8.391 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 17 4.482 -8.268 0.020 1.00 0.00 H new ATOM 262 N LEU A 18 5.918 -10.194 -1.648 1.00 0.00 N ATOM 263 CA LEU A 18 5.951 -11.018 -2.843 1.00 0.00 C ATOM 264 C LEU A 18 7.128 -11.991 -2.801 1.00 0.00 C ATOM 265 O LEU A 18 6.930 -13.187 -3.017 1.00 0.00 O ATOM 266 CB LEU A 18 5.966 -10.108 -4.089 1.00 0.00 C ATOM 267 CG LEU A 18 4.624 -10.148 -4.832 1.00 0.00 C ATOM 268 CD1 LEU A 18 3.710 -9.006 -4.375 1.00 0.00 C ATOM 269 CD2 LEU A 18 4.802 -10.013 -6.349 1.00 0.00 C ATOM 0 H LEU A 18 5.908 -9.194 -1.848 1.00 0.00 H new ATOM 0 HA LEU A 18 5.054 -11.635 -2.894 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.187 -9.083 -3.790 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.764 -10.423 -4.761 1.00 0.00 H new ATOM 0 HG LEU A 18 4.180 -11.116 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.766 -9.057 -4.917 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.520 -9.098 -3.306 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.193 -8.050 -4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.827 -10.047 -6.834 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.287 -9.064 -6.575 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.419 -10.833 -6.717 1.00 0.00 H new ATOM 281 N GLN A 19 8.325 -11.497 -2.471 1.00 0.00 N ATOM 282 CA GLN A 19 9.512 -12.310 -2.267 1.00 0.00 C ATOM 283 C GLN A 19 9.276 -13.392 -1.205 1.00 0.00 C ATOM 284 O GLN A 19 9.593 -14.556 -1.443 1.00 0.00 O ATOM 285 CB GLN A 19 10.737 -11.418 -1.990 1.00 0.00 C ATOM 286 CG GLN A 19 11.355 -10.762 -3.245 1.00 0.00 C ATOM 287 CD GLN A 19 10.804 -9.400 -3.697 1.00 0.00 C ATOM 288 OE1 GLN A 19 11.357 -8.371 -3.325 1.00 0.00 O ATOM 289 NE2 GLN A 19 9.784 -9.358 -4.556 1.00 0.00 N ATOM 0 H GLN A 19 8.492 -10.500 -2.337 1.00 0.00 H new ATOM 0 HA GLN A 19 9.732 -12.854 -3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.447 -10.633 -1.292 1.00 0.00 H new ATOM 0 HB3 GLN A 19 11.502 -12.017 -1.496 1.00 0.00 H new ATOM 0 HG2 GLN A 19 12.424 -10.647 -3.068 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.242 -11.459 -4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 19 9.334 -10.223 -4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 19 9.454 -8.461 -4.913 1.00 0.00 H new ATOM 298 N ALA A 20 8.663 -13.038 -0.075 1.00 0.00 N ATOM 299 CA ALA A 20 8.307 -13.964 0.990 1.00 0.00 C ATOM 300 C ALA A 20 7.136 -14.908 0.648 1.00 0.00 C ATOM 301 O ALA A 20 6.901 -15.853 1.398 1.00 0.00 O ATOM 302 CB ALA A 20 7.988 -13.147 2.250 1.00 0.00 C ATOM 0 H ALA A 20 8.396 -12.074 0.126 1.00 0.00 H new ATOM 0 HA ALA A 20 9.162 -14.622 1.147 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.718 -13.822 3.062 1.00 0.00 H new ATOM 0 HB2 ALA A 20 8.864 -12.565 2.537 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.156 -12.474 2.046 1.00 0.00 H new ATOM 308 N ASN A 21 6.399 -14.686 -0.453 1.00 0.00 N ATOM 309 CA ASN A 21 5.132 -15.355 -0.749 1.00 0.00 C ATOM 310 C ASN A 21 5.097 -16.029 -2.123 1.00 0.00 C ATOM 311 O ASN A 21 4.006 -16.352 -2.586 1.00 0.00 O ATOM 312 CB ASN A 21 3.965 -14.371 -0.553 1.00 0.00 C ATOM 313 CG ASN A 21 3.642 -14.194 0.928 1.00 0.00 C ATOM 314 OD1 ASN A 21 2.854 -14.943 1.494 1.00 0.00 O ATOM 315 ND2 ASN A 21 4.250 -13.219 1.580 1.00 0.00 N ATOM 0 H ASN A 21 6.678 -14.021 -1.174 1.00 0.00 H new ATOM 0 HA ASN A 21 5.026 -16.175 -0.039 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.221 -13.406 -0.991 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.084 -14.737 -1.080 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.067 -13.078 2.574 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.902 -12.607 1.090 1.00 0.00 H new ATOM 322 N SER A 22 6.237 -16.268 -2.796 1.00 0.00 N ATOM 323 CA SER A 22 6.248 -16.894 -4.119 1.00 0.00 C ATOM 324 C SER A 22 5.461 -16.041 -5.116 1.00 0.00 C ATOM 325 O SER A 22 4.814 -16.554 -6.026 1.00 0.00 O ATOM 326 CB SER A 22 5.775 -18.355 -4.056 1.00 0.00 C ATOM 327 OG SER A 22 6.521 -19.063 -3.086 1.00 0.00 O ATOM 0 H SER A 22 7.163 -16.034 -2.439 1.00 0.00 H new ATOM 0 HA SER A 22 7.275 -16.937 -4.482 1.00 0.00 H new ATOM 0 HB2 SER A 22 4.714 -18.392 -3.809 1.00 0.00 H new ATOM 0 HB3 SER A 22 5.892 -18.826 -5.032 1.00 0.00 H new ATOM 0 HG SER A 22 6.213 -19.993 -3.051 1.00 0.00 H new ATOM 333 N TYR A 23 5.544 -14.718 -4.928 1.00 0.00 N ATOM 334 CA TYR A 23 5.104 -13.681 -5.841 1.00 0.00 C ATOM 335 C TYR A 23 3.586 -13.624 -6.022 1.00 0.00 C ATOM 336 O TYR A 23 3.067 -12.965 -6.922 1.00 0.00 O ATOM 337 CB TYR A 23 5.971 -13.781 -7.099 1.00 0.00 C ATOM 338 CG TYR A 23 7.440 -13.797 -6.705 1.00 0.00 C ATOM 339 CD1 TYR A 23 8.009 -12.626 -6.188 1.00 0.00 C ATOM 340 CD2 TYR A 23 8.146 -15.011 -6.578 1.00 0.00 C ATOM 341 CE1 TYR A 23 9.265 -12.643 -5.587 1.00 0.00 C ATOM 342 CE2 TYR A 23 9.450 -15.027 -6.059 1.00 0.00 C ATOM 343 CZ TYR A 23 10.029 -13.836 -5.577 1.00 0.00 C ATOM 344 OH TYR A 23 11.278 -13.877 -5.034 1.00 0.00 O ATOM 0 H TYR A 23 5.948 -14.329 -4.076 1.00 0.00 H new ATOM 0 HA TYR A 23 5.268 -12.687 -5.426 1.00 0.00 H new ATOM 0 HB2 TYR A 23 5.723 -14.686 -7.653 1.00 0.00 H new ATOM 0 HB3 TYR A 23 5.770 -12.938 -7.760 1.00 0.00 H new ATOM 0 HD1 TYR A 23 7.465 -11.695 -6.257 1.00 0.00 H new ATOM 0 HD2 TYR A 23 7.679 -15.936 -6.883 1.00 0.00 H new ATOM 0 HE1 TYR A 23 9.657 -11.747 -5.129 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.009 -15.951 -6.029 1.00 0.00 H new ATOM 0 HH TYR A 23 11.643 -14.782 -5.121 1.00 0.00 H new ATOM 354 N MET A 24 2.875 -14.268 -5.094 1.00 0.00 N ATOM 355 CA MET A 24 1.440 -14.287 -4.985 1.00 0.00 C ATOM 356 C MET A 24 0.961 -12.937 -4.461 1.00 0.00 C ATOM 357 O MET A 24 0.818 -12.744 -3.253 1.00 0.00 O ATOM 358 CB MET A 24 1.004 -15.455 -4.084 1.00 0.00 C ATOM 359 CG MET A 24 1.468 -16.795 -4.667 1.00 0.00 C ATOM 360 SD MET A 24 0.642 -18.251 -3.970 1.00 0.00 S ATOM 361 CE MET A 24 1.571 -18.431 -2.424 1.00 0.00 C ATOM 0 H MET A 24 3.325 -14.818 -4.362 1.00 0.00 H new ATOM 0 HA MET A 24 0.983 -14.446 -5.962 1.00 0.00 H new ATOM 0 HB2 MET A 24 1.420 -15.324 -3.085 1.00 0.00 H new ATOM 0 HB3 MET A 24 -0.081 -15.455 -3.980 1.00 0.00 H new ATOM 0 HG2 MET A 24 1.305 -16.783 -5.745 1.00 0.00 H new ATOM 0 HG3 MET A 24 2.542 -16.893 -4.508 1.00 0.00 H new ATOM 0 HE1 MET A 24 1.025 -19.087 -1.746 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.550 -18.862 -2.636 1.00 0.00 H new ATOM 0 HE3 MET A 24 1.698 -17.453 -1.960 1.00 0.00 H new ATOM 371 N GLU A 25 0.660 -12.002 -5.368 1.00 0.00 N ATOM 372 CA GLU A 25 0.011 -10.747 -5.010 1.00 0.00 C ATOM 373 C GLU A 25 -1.299 -10.990 -4.240 1.00 0.00 C ATOM 374 O GLU A 25 -1.708 -10.134 -3.460 1.00 0.00 O ATOM 375 CB GLU A 25 -0.242 -9.898 -6.266 1.00 0.00 C ATOM 376 CG GLU A 25 -0.262 -8.408 -5.905 1.00 0.00 C ATOM 377 CD GLU A 25 -1.061 -7.580 -6.912 1.00 0.00 C ATOM 378 OE1 GLU A 25 -0.499 -7.291 -7.991 1.00 0.00 O ATOM 379 OE2 GLU A 25 -2.224 -7.258 -6.578 1.00 0.00 O ATOM 0 H GLU A 25 0.860 -12.097 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 25 0.682 -10.198 -4.349 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.535 -10.090 -7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -1.191 -10.182 -6.720 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.692 -8.282 -4.911 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.761 -8.033 -5.859 1.00 0.00 H new ATOM 386 N SER A 26 -1.923 -12.164 -4.401 1.00 0.00 N ATOM 387 CA SER A 26 -3.051 -12.662 -3.624 1.00 0.00 C ATOM 388 C SER A 26 -2.775 -12.645 -2.116 1.00 0.00 C ATOM 389 O SER A 26 -3.644 -12.266 -1.335 1.00 0.00 O ATOM 390 CB SER A 26 -3.359 -14.093 -4.083 1.00 0.00 C ATOM 391 OG SER A 26 -3.255 -14.207 -5.491 1.00 0.00 O ATOM 0 H SER A 26 -1.632 -12.826 -5.121 1.00 0.00 H new ATOM 0 HA SER A 26 -3.904 -12.005 -3.795 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.668 -14.788 -3.606 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.363 -14.373 -3.765 1.00 0.00 H new ATOM 0 HG SER A 26 -3.454 -15.128 -5.760 1.00 0.00 H new ATOM 397 N LYS A 27 -1.563 -13.030 -1.696 1.00 0.00 N ATOM 398 CA LYS A 27 -1.111 -12.940 -0.315 1.00 0.00 C ATOM 399 C LYS A 27 -0.884 -11.472 0.036 1.00 0.00 C ATOM 400 O LYS A 27 -1.326 -10.983 1.076 1.00 0.00 O ATOM 401 CB LYS A 27 0.191 -13.738 -0.123 1.00 0.00 C ATOM 402 CG LYS A 27 0.061 -15.247 -0.392 1.00 0.00 C ATOM 403 CD LYS A 27 -0.390 -16.019 0.850 1.00 0.00 C ATOM 404 CE LYS A 27 -0.582 -17.498 0.502 1.00 0.00 C ATOM 405 NZ LYS A 27 -0.991 -18.280 1.682 1.00 0.00 N ATOM 0 H LYS A 27 -0.861 -13.420 -2.325 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.870 -13.363 0.343 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.954 -13.328 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.544 -13.593 0.898 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.654 -15.410 -1.199 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.020 -15.638 -0.732 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.351 -15.916 1.642 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.323 -15.602 1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.336 -17.594 -0.279 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.347 -17.902 0.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.113 -19.277 1.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.259 -18.207 2.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.890 -17.909 2.050 1.00 0.00 H new ATOM 419 N CYS A 28 -0.209 -10.750 -0.862 1.00 0.00 N ATOM 420 CA CYS A 28 0.233 -9.389 -0.649 1.00 0.00 C ATOM 421 C CYS A 28 -0.910 -8.371 -0.714 1.00 0.00 C ATOM 422 O CYS A 28 -0.674 -7.185 -0.508 1.00 0.00 O ATOM 423 CB CYS A 28 1.423 -9.178 -1.583 1.00 0.00 C ATOM 424 SG CYS A 28 2.723 -10.383 -1.167 1.00 0.00 S ATOM 0 H CYS A 28 0.047 -11.115 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 28 0.579 -9.213 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.114 -9.301 -2.621 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.805 -8.162 -1.483 1.00 0.00 H new ATOM 426 N GLN A 29 -2.162 -8.816 -0.880 1.00 0.00 N ATOM 427 CA GLN A 29 -3.345 -7.988 -0.669 1.00 0.00 C ATOM 428 C GLN A 29 -3.349 -7.403 0.760 1.00 0.00 C ATOM 429 O GLN A 29 -3.883 -6.308 0.972 1.00 0.00 O ATOM 430 CB GLN A 29 -4.624 -8.802 -0.926 1.00 0.00 C ATOM 431 CG GLN A 29 -4.816 -9.288 -2.368 1.00 0.00 C ATOM 432 CD GLN A 29 -4.664 -8.187 -3.415 1.00 0.00 C ATOM 433 OE1 GLN A 29 -5.479 -7.276 -3.509 1.00 0.00 O ATOM 434 NE2 GLN A 29 -3.608 -8.265 -4.212 1.00 0.00 N ATOM 0 H GLN A 29 -2.379 -9.770 -1.167 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.318 -7.160 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -4.621 -9.669 -0.266 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -5.484 -8.193 -0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -4.092 -10.076 -2.575 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -5.807 -9.732 -2.463 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -2.947 -9.035 -4.109 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.456 -7.555 -4.928 1.00 0.00 H new ATOM 443 N ALA A 30 -2.719 -8.095 1.726 1.00 0.00 N ATOM 444 CA ALA A 30 -2.479 -7.622 3.085 1.00 0.00 C ATOM 445 C ALA A 30 -1.631 -6.353 3.092 1.00 0.00 C ATOM 446 O ALA A 30 -2.029 -5.311 3.602 1.00 0.00 O ATOM 447 CB ALA A 30 -1.728 -8.703 3.877 1.00 0.00 C ATOM 0 H ALA A 30 -2.352 -9.034 1.567 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.447 -7.406 3.537 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.548 -8.351 4.893 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.327 -9.613 3.909 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.775 -8.913 3.392 1.00 0.00 H new ATOM 453 N VAL A 31 -0.421 -6.463 2.554 1.00 0.00 N ATOM 454 CA VAL A 31 0.562 -5.403 2.560 1.00 0.00 C ATOM 455 C VAL A 31 0.139 -4.289 1.592 1.00 0.00 C ATOM 456 O VAL A 31 0.470 -3.130 1.829 1.00 0.00 O ATOM 457 CB VAL A 31 1.925 -6.048 2.285 1.00 0.00 C ATOM 458 CG1 VAL A 31 1.995 -6.605 0.876 1.00 0.00 C ATOM 459 CG2 VAL A 31 3.128 -5.165 2.549 1.00 0.00 C ATOM 0 H VAL A 31 -0.096 -7.313 2.093 1.00 0.00 H new ATOM 0 HA VAL A 31 0.640 -4.897 3.522 1.00 0.00 H new ATOM 0 HB VAL A 31 1.987 -6.855 3.015 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.974 -7.056 0.711 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.221 -7.361 0.745 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.841 -5.799 0.158 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.041 -5.716 2.323 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.074 -4.278 1.917 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.136 -4.864 3.597 1.00 0.00 H new ATOM 469 N ILE A 32 -0.658 -4.604 0.555 1.00 0.00 N ATOM 470 CA ILE A 32 -1.310 -3.601 -0.258 1.00 0.00 C ATOM 471 C ILE A 32 -2.197 -2.800 0.669 1.00 0.00 C ATOM 472 O ILE A 32 -2.078 -1.580 0.700 1.00 0.00 O ATOM 473 CB ILE A 32 -2.110 -4.217 -1.431 1.00 0.00 C ATOM 474 CG1 ILE A 32 -1.142 -4.628 -2.563 1.00 0.00 C ATOM 475 CG2 ILE A 32 -3.231 -3.273 -1.944 1.00 0.00 C ATOM 476 CD1 ILE A 32 -1.657 -5.752 -3.467 1.00 0.00 C ATOM 0 H ILE A 32 -0.858 -5.563 0.270 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.567 -2.961 -0.733 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.618 -5.109 -1.063 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.931 -3.753 -3.178 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.197 -4.941 -2.119 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -3.762 -3.752 -2.767 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.930 -3.064 -1.134 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.789 -2.339 -2.292 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.913 -5.974 -4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.840 -6.645 -2.869 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.585 -5.438 -3.944 1.00 0.00 H new ATOM 488 N GLN A 33 -3.058 -3.472 1.442 1.00 0.00 N ATOM 489 CA GLN A 33 -3.918 -2.796 2.374 1.00 0.00 C ATOM 490 C GLN A 33 -3.095 -1.930 3.321 1.00 0.00 C ATOM 491 O GLN A 33 -3.499 -0.801 3.593 1.00 0.00 O ATOM 492 CB GLN A 33 -4.835 -3.806 3.065 1.00 0.00 C ATOM 493 CG GLN A 33 -5.947 -3.045 3.774 1.00 0.00 C ATOM 494 CD GLN A 33 -7.152 -3.913 4.101 1.00 0.00 C ATOM 495 OE1 GLN A 33 -7.698 -4.591 3.102 1.00 0.00 O flip ATOM 496 NE2 GLN A 33 -7.642 -3.947 5.227 1.00 0.00 N flip ATOM 0 H GLN A 33 -3.165 -4.486 1.428 1.00 0.00 H new ATOM 0 HA GLN A 33 -4.580 -2.105 1.852 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -5.255 -4.497 2.334 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.269 -4.403 3.780 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -5.555 -2.617 4.696 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -6.266 -2.213 3.147 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -7.211 -3.420 5.987 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -8.480 -4.502 5.402 1.00 0.00 H new ATOM 505 N GLU A 34 -1.902 -2.379 3.729 1.00 0.00 N ATOM 506 CA GLU A 34 -1.047 -1.563 4.557 1.00 0.00 C ATOM 507 C GLU A 34 -0.568 -0.306 3.814 1.00 0.00 C ATOM 508 O GLU A 34 -0.583 0.782 4.395 1.00 0.00 O ATOM 509 CB GLU A 34 0.108 -2.426 5.071 1.00 0.00 C ATOM 510 CG GLU A 34 0.886 -1.633 6.106 1.00 0.00 C ATOM 511 CD GLU A 34 2.023 -2.459 6.706 1.00 0.00 C ATOM 512 OE1 GLU A 34 3.017 -2.671 5.976 1.00 0.00 O ATOM 513 OE2 GLU A 34 1.876 -2.874 7.876 1.00 0.00 O ATOM 0 H GLU A 34 -1.522 -3.296 3.495 1.00 0.00 H new ATOM 0 HA GLU A 34 -1.610 -1.193 5.414 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -0.275 -3.347 5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 34 0.761 -2.714 4.247 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.293 -0.733 5.646 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.212 -1.309 6.899 1.00 0.00 H new ATOM 520 N LEU A 35 -0.187 -0.421 2.532 1.00 0.00 N ATOM 521 CA LEU A 35 0.139 0.739 1.723 1.00 0.00 C ATOM 522 C LEU A 35 -1.067 1.651 1.595 1.00 0.00 C ATOM 523 O LEU A 35 -0.861 2.858 1.655 1.00 0.00 O ATOM 524 CB LEU A 35 0.714 0.404 0.338 1.00 0.00 C ATOM 525 CG LEU A 35 2.105 0.941 0.010 1.00 0.00 C ATOM 526 CD1 LEU A 35 2.387 0.794 -1.485 1.00 0.00 C ATOM 527 CD2 LEU A 35 2.274 2.427 0.333 1.00 0.00 C ATOM 0 H LEU A 35 -0.100 -1.312 2.043 1.00 0.00 H new ATOM 0 HA LEU A 35 0.939 1.255 2.254 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.738 -0.681 0.236 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.021 0.779 -0.415 1.00 0.00 H new ATOM 0 HG LEU A 35 2.791 0.358 0.625 1.00 0.00 H new ATOM 0 HD11 LEU A 35 3.382 1.180 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.336 -0.259 -1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 35 1.645 1.356 -2.052 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.285 2.743 0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 35 1.554 3.009 -0.243 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.103 2.590 1.397 1.00 0.00 H new ATOM 539 N ARG A 36 -2.299 1.140 1.454 1.00 0.00 N ATOM 540 CA ARG A 36 -3.433 2.052 1.331 1.00 0.00 C ATOM 541 C ARG A 36 -3.699 2.763 2.660 1.00 0.00 C ATOM 542 O ARG A 36 -3.944 3.971 2.653 1.00 0.00 O ATOM 543 CB ARG A 36 -4.711 1.494 0.681 1.00 0.00 C ATOM 544 CG ARG A 36 -5.097 0.046 0.910 1.00 0.00 C ATOM 545 CD ARG A 36 -6.233 -0.320 -0.041 1.00 0.00 C ATOM 546 NE ARG A 36 -6.654 -1.728 0.038 1.00 0.00 N ATOM 547 CZ ARG A 36 -7.755 -2.184 0.650 1.00 0.00 C ATOM 548 NH1 ARG A 36 -8.488 -1.380 1.420 1.00 0.00 N ATOM 549 NH2 ARG A 36 -8.126 -3.449 0.471 1.00 0.00 N ATOM 0 H ARG A 36 -2.526 0.146 1.424 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.114 2.784 0.589 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.544 2.111 1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.620 1.641 -0.395 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -4.239 -0.604 0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -5.409 -0.102 1.944 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -7.091 0.317 0.173 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.922 -0.102 -1.063 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.054 -2.418 -0.414 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.213 -0.406 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.324 -1.738 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -7.574 -4.063 -0.128 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -8.963 -3.805 0.933 1.00 0.00 H new ATOM 563 N LYS A 37 -3.587 2.062 3.801 1.00 0.00 N ATOM 564 CA LYS A 37 -3.742 2.713 5.105 1.00 0.00 C ATOM 565 C LYS A 37 -2.647 3.743 5.339 1.00 0.00 C ATOM 566 O LYS A 37 -2.934 4.794 5.908 1.00 0.00 O ATOM 567 CB LYS A 37 -3.776 1.737 6.298 1.00 0.00 C ATOM 568 CG LYS A 37 -4.826 0.617 6.280 1.00 0.00 C ATOM 569 CD LYS A 37 -6.218 1.025 5.778 1.00 0.00 C ATOM 570 CE LYS A 37 -7.032 -0.219 5.417 1.00 0.00 C ATOM 571 NZ LYS A 37 -7.313 -1.080 6.581 1.00 0.00 N ATOM 0 H LYS A 37 -3.393 1.062 3.844 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.717 3.199 5.059 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.793 1.273 6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.927 2.322 7.205 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.456 -0.194 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.925 0.219 7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.737 1.598 6.546 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.123 1.673 4.907 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.974 0.089 4.963 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.491 -0.796 4.667 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.132 -1.687 6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.483 -1.674 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.523 -0.487 7.409 1.00 0.00 H new ATOM 585 N CYS A 38 -1.420 3.462 4.891 1.00 0.00 N ATOM 586 CA CYS A 38 -0.346 4.438 4.874 1.00 0.00 C ATOM 587 C CYS A 38 -0.746 5.613 3.991 1.00 0.00 C ATOM 588 O CYS A 38 -0.686 6.761 4.401 1.00 0.00 O ATOM 589 CB CYS A 38 0.959 3.813 4.365 1.00 0.00 C ATOM 590 SG CYS A 38 2.354 4.975 4.387 1.00 0.00 S ATOM 0 H CYS A 38 -1.151 2.547 4.531 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.174 4.787 5.892 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.205 2.946 4.979 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.810 3.451 3.348 1.00 0.00 H new ATOM 592 N CYS A 39 -1.142 5.331 2.760 1.00 0.00 N ATOM 593 CA CYS A 39 -1.357 6.299 1.710 1.00 0.00 C ATOM 594 C CYS A 39 -2.367 7.357 2.077 1.00 0.00 C ATOM 595 O CYS A 39 -2.139 8.550 1.856 1.00 0.00 O ATOM 596 CB CYS A 39 -1.790 5.527 0.485 1.00 0.00 C ATOM 597 SG CYS A 39 -2.223 6.435 -1.001 1.00 0.00 S ATOM 0 H CYS A 39 -1.329 4.375 2.457 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.433 6.848 1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.986 4.838 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -2.652 4.921 0.764 1.00 0.00 H new ATOM 599 N ALA A 40 -3.466 6.894 2.655 1.00 0.00 N ATOM 600 CA ALA A 40 -4.572 7.750 3.002 1.00 0.00 C ATOM 601 C ALA A 40 -4.300 8.586 4.263 1.00 0.00 C ATOM 602 O ALA A 40 -5.161 9.368 4.661 1.00 0.00 O ATOM 603 CB ALA A 40 -5.835 6.895 3.158 1.00 0.00 C ATOM 0 H ALA A 40 -3.608 5.912 2.893 1.00 0.00 H new ATOM 0 HA ALA A 40 -4.715 8.469 2.196 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.677 7.535 3.421 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.047 6.384 2.219 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -5.680 6.158 3.946 1.00 0.00 H new ATOM 609 N GLN A 41 -3.132 8.433 4.903 1.00 0.00 N ATOM 610 CA GLN A 41 -2.844 8.977 6.214 1.00 0.00 C ATOM 611 C GLN A 41 -2.202 10.365 6.151 1.00 0.00 C ATOM 612 O GLN A 41 -1.897 10.961 7.183 1.00 0.00 O ATOM 613 CB GLN A 41 -1.921 7.970 6.899 1.00 0.00 C ATOM 614 CG GLN A 41 -2.168 7.808 8.379 1.00 0.00 C ATOM 615 CD GLN A 41 -3.545 7.238 8.734 1.00 0.00 C ATOM 616 OE1 GLN A 41 -4.209 7.728 9.639 1.00 0.00 O ATOM 617 NE2 GLN A 41 -4.014 6.199 8.052 1.00 0.00 N ATOM 0 H GLN A 41 -2.350 7.913 4.504 1.00 0.00 H new ATOM 0 HA GLN A 41 -3.769 9.120 6.773 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -2.037 7.000 6.415 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -0.887 8.280 6.747 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -1.400 7.154 8.793 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.055 8.779 8.862 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -3.460 5.792 7.298 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -4.928 5.809 8.282 1.00 0.00 H new ATOM 626 N TYR A 42 -1.965 10.856 4.934 1.00 0.00 N ATOM 627 CA TYR A 42 -1.151 12.008 4.628 1.00 0.00 C ATOM 628 C TYR A 42 -1.763 12.811 3.476 1.00 0.00 C ATOM 629 O TYR A 42 -2.601 12.276 2.742 1.00 0.00 O ATOM 630 CB TYR A 42 0.224 11.510 4.219 1.00 0.00 C ATOM 631 CG TYR A 42 1.023 10.705 5.211 1.00 0.00 C ATOM 632 CD1 TYR A 42 0.785 9.328 5.276 1.00 0.00 C ATOM 633 CD2 TYR A 42 2.063 11.277 5.963 1.00 0.00 C ATOM 634 CE1 TYR A 42 1.567 8.499 6.091 1.00 0.00 C ATOM 635 CE2 TYR A 42 2.857 10.457 6.785 1.00 0.00 C ATOM 636 CZ TYR A 42 2.603 9.068 6.868 1.00 0.00 C ATOM 637 OH TYR A 42 3.369 8.287 7.681 1.00 0.00 O ATOM 0 H TYR A 42 -2.363 10.429 4.097 1.00 0.00 H new ATOM 0 HA TYR A 42 -1.088 12.657 5.501 1.00 0.00 H new ATOM 0 HB2 TYR A 42 0.103 10.904 3.321 1.00 0.00 H new ATOM 0 HB3 TYR A 42 0.821 12.378 3.939 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -0.013 8.898 4.689 1.00 0.00 H new ATOM 0 HD2 TYR A 42 2.251 12.339 5.910 1.00 0.00 H new ATOM 0 HE1 TYR A 42 1.381 7.436 6.126 1.00 0.00 H new ATOM 0 HE2 TYR A 42 3.665 10.890 7.356 1.00 0.00 H new ATOM 0 HH TYR A 42 4.033 8.844 8.139 1.00 0.00 H new ATOM 647 N PRO A 43 -1.310 14.059 3.239 1.00 0.00 N ATOM 648 CA PRO A 43 -1.672 14.791 2.032 1.00 0.00 C ATOM 649 C PRO A 43 -1.153 14.033 0.799 1.00 0.00 C ATOM 650 O PRO A 43 -0.055 13.474 0.806 1.00 0.00 O ATOM 651 CB PRO A 43 -1.062 16.188 2.189 1.00 0.00 C ATOM 652 CG PRO A 43 0.071 15.997 3.198 1.00 0.00 C ATOM 653 CD PRO A 43 -0.418 14.850 4.082 1.00 0.00 C ATOM 0 HA PRO A 43 -2.749 14.883 1.891 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -0.688 16.567 1.238 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -1.799 16.905 2.550 1.00 0.00 H new ATOM 0 HG2 PRO A 43 1.010 15.748 2.703 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.247 16.903 3.779 1.00 0.00 H new ATOM 0 HD2 PRO A 43 0.417 14.249 4.442 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -0.941 15.228 4.961 1.00 0.00 H new ATOM 661 N LYS A 44 -1.943 13.980 -0.274 1.00 0.00 N ATOM 662 CA LYS A 44 -1.668 13.104 -1.416 1.00 0.00 C ATOM 663 C LYS A 44 -0.477 13.533 -2.280 1.00 0.00 C ATOM 664 O LYS A 44 -0.060 12.776 -3.149 1.00 0.00 O ATOM 665 CB LYS A 44 -2.960 12.871 -2.221 1.00 0.00 C ATOM 666 CG LYS A 44 -4.132 12.358 -1.353 1.00 0.00 C ATOM 667 CD LYS A 44 -3.762 11.138 -0.490 1.00 0.00 C ATOM 668 CE LYS A 44 -4.949 10.586 0.298 1.00 0.00 C ATOM 669 NZ LYS A 44 -5.247 11.418 1.480 1.00 0.00 N ATOM 0 H LYS A 44 -2.789 14.541 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 44 -1.339 12.147 -1.011 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -3.254 13.804 -2.703 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.761 12.151 -3.015 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.474 13.164 -0.703 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -4.968 12.095 -2.002 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -3.362 10.353 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -2.969 11.417 0.204 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -5.826 10.541 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.734 9.565 0.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -5.789 10.860 2.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.357 11.735 1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.805 12.246 1.190 1.00 0.00 H new ATOM 683 N GLY A 45 0.122 14.696 -1.998 1.00 0.00 N ATOM 684 CA GLY A 45 1.384 15.115 -2.599 1.00 0.00 C ATOM 685 C GLY A 45 2.621 14.611 -1.847 1.00 0.00 C ATOM 686 O GLY A 45 3.718 14.704 -2.390 1.00 0.00 O ATOM 0 H GLY A 45 -0.262 15.375 -1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 45 1.423 14.756 -3.627 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.413 16.204 -2.640 1.00 0.00 H new ATOM 690 N ARG A 46 2.486 14.084 -0.617 1.00 0.00 N ATOM 691 CA ARG A 46 3.622 13.707 0.219 1.00 0.00 C ATOM 692 C ARG A 46 4.308 12.408 -0.256 1.00 0.00 C ATOM 693 O ARG A 46 5.377 12.062 0.248 1.00 0.00 O ATOM 694 CB ARG A 46 3.167 13.737 1.705 1.00 0.00 C ATOM 695 CG ARG A 46 3.461 12.533 2.598 1.00 0.00 C ATOM 696 CD ARG A 46 2.877 11.186 2.159 1.00 0.00 C ATOM 697 NE ARG A 46 1.644 11.286 1.373 1.00 0.00 N ATOM 698 CZ ARG A 46 0.781 10.282 1.205 1.00 0.00 C ATOM 699 NH1 ARG A 46 1.108 9.033 1.521 1.00 0.00 N ATOM 700 NH2 ARG A 46 -0.463 10.561 0.843 1.00 0.00 N ATOM 0 H ARG A 46 1.581 13.910 -0.181 1.00 0.00 H new ATOM 0 HA ARG A 46 4.429 14.433 0.121 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.624 14.610 2.171 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.089 13.898 1.715 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.543 12.425 2.676 1.00 0.00 H new ATOM 0 HG3 ARG A 46 3.090 12.754 3.599 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.625 10.654 1.572 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.680 10.583 3.046 1.00 0.00 H new ATOM 0 HE ARG A 46 1.432 12.178 0.927 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.033 8.828 1.899 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.434 8.279 1.385 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -0.747 11.530 0.698 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.137 9.807 0.710 1.00 0.00 H new ATOM 714 N SER A 47 3.721 11.664 -1.205 1.00 0.00 N ATOM 715 CA SER A 47 4.223 10.374 -1.641 1.00 0.00 C ATOM 716 C SER A 47 3.988 10.142 -3.124 1.00 0.00 C ATOM 717 O SER A 47 2.969 10.528 -3.691 1.00 0.00 O ATOM 718 CB SER A 47 3.575 9.272 -0.799 1.00 0.00 C ATOM 719 OG SER A 47 3.781 7.959 -1.280 1.00 0.00 O ATOM 0 H SER A 47 2.873 11.955 -1.691 1.00 0.00 H new ATOM 0 HA SER A 47 5.303 10.355 -1.494 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.962 9.336 0.218 1.00 0.00 H new ATOM 0 HB3 SER A 47 2.503 9.460 -0.744 1.00 0.00 H new ATOM 0 HG SER A 47 4.474 7.519 -0.744 1.00 0.00 H new ATOM 725 N VAL A 48 4.950 9.431 -3.709 1.00 0.00 N ATOM 726 CA VAL A 48 4.938 8.934 -5.064 1.00 0.00 C ATOM 727 C VAL A 48 4.182 7.612 -5.096 1.00 0.00 C ATOM 728 O VAL A 48 3.218 7.487 -5.850 1.00 0.00 O ATOM 729 CB VAL A 48 6.373 8.795 -5.619 1.00 0.00 C ATOM 730 CG1 VAL A 48 6.321 8.437 -7.112 1.00 0.00 C ATOM 731 CG2 VAL A 48 7.195 10.083 -5.440 1.00 0.00 C ATOM 0 H VAL A 48 5.804 9.177 -3.212 1.00 0.00 H new ATOM 0 HA VAL A 48 4.427 9.646 -5.712 1.00 0.00 H new ATOM 0 HB VAL A 48 6.862 8.003 -5.052 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.336 8.340 -7.498 1.00 0.00 H new ATOM 0 HG12 VAL A 48 5.792 7.493 -7.242 1.00 0.00 H new ATOM 0 HG13 VAL A 48 5.799 9.224 -7.657 1.00 0.00 H new ATOM 0 HG21 VAL A 48 8.196 9.935 -5.846 1.00 0.00 H new ATOM 0 HG22 VAL A 48 6.707 10.902 -5.968 1.00 0.00 H new ATOM 0 HG23 VAL A 48 7.265 10.325 -4.380 1.00 0.00 H new ATOM 741 N VAL A 49 4.585 6.633 -4.278 1.00 0.00 N ATOM 742 CA VAL A 49 4.021 5.289 -4.321 1.00 0.00 C ATOM 743 C VAL A 49 2.507 5.328 -4.088 1.00 0.00 C ATOM 744 O VAL A 49 1.760 4.667 -4.804 1.00 0.00 O ATOM 745 CB VAL A 49 4.747 4.357 -3.329 1.00 0.00 C ATOM 746 CG1 VAL A 49 6.268 4.384 -3.510 1.00 0.00 C ATOM 747 CG2 VAL A 49 4.480 4.717 -1.868 1.00 0.00 C ATOM 0 H VAL A 49 5.310 6.755 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 49 4.179 4.875 -5.317 1.00 0.00 H new ATOM 0 HB VAL A 49 4.346 3.369 -3.554 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.732 3.712 -2.788 1.00 0.00 H new ATOM 0 HG12 VAL A 49 6.520 4.062 -4.520 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.636 5.398 -3.350 1.00 0.00 H new ATOM 0 HG21 VAL A 49 5.018 4.026 -1.219 1.00 0.00 H new ATOM 0 HG22 VAL A 49 4.820 5.735 -1.676 1.00 0.00 H new ATOM 0 HG23 VAL A 49 3.411 4.648 -1.666 1.00 0.00 H new ATOM 757 N CYS A 50 2.055 6.160 -3.140 1.00 0.00 N ATOM 758 CA CYS A 50 0.659 6.336 -2.773 1.00 0.00 C ATOM 759 C CYS A 50 -0.123 6.922 -3.959 1.00 0.00 C ATOM 760 O CYS A 50 -1.273 6.547 -4.187 1.00 0.00 O ATOM 761 CB CYS A 50 0.631 7.310 -1.592 1.00 0.00 C ATOM 762 SG CYS A 50 -0.962 8.010 -1.118 1.00 0.00 S ATOM 0 H CYS A 50 2.683 6.748 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 50 0.200 5.385 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.043 6.796 -0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.305 8.135 -1.822 1.00 0.00 H new ATOM 764 N SER A 51 0.513 7.790 -4.759 1.00 0.00 N ATOM 765 CA SER A 51 -0.083 8.310 -5.979 1.00 0.00 C ATOM 766 C SER A 51 -0.301 7.190 -7.006 1.00 0.00 C ATOM 767 O SER A 51 -1.242 7.267 -7.796 1.00 0.00 O ATOM 768 CB SER A 51 0.743 9.485 -6.527 1.00 0.00 C ATOM 769 OG SER A 51 1.891 9.078 -7.245 1.00 0.00 O ATOM 0 H SER A 51 1.451 8.145 -4.572 1.00 0.00 H new ATOM 0 HA SER A 51 -1.072 8.707 -5.750 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.112 10.090 -7.178 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.049 10.122 -5.697 1.00 0.00 H new ATOM 0 HG SER A 51 2.199 8.212 -6.906 1.00 0.00 H new ATOM 775 N GLY A 52 0.510 6.115 -6.956 1.00 0.00 N ATOM 776 CA GLY A 52 0.210 4.904 -7.728 1.00 0.00 C ATOM 777 C GLY A 52 -0.992 4.205 -7.151 1.00 0.00 C ATOM 778 O GLY A 52 -1.907 3.742 -7.829 1.00 0.00 O ATOM 0 H GLY A 52 1.362 6.064 -6.398 1.00 0.00 H new ATOM 0 HA2 GLY A 52 0.023 5.165 -8.770 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.070 4.234 -7.717 1.00 0.00 H new ATOM 782 N PHE A 53 -0.933 4.128 -5.840 1.00 0.00 N ATOM 783 CA PHE A 53 -1.758 3.325 -5.017 1.00 0.00 C ATOM 784 C PHE A 53 -3.213 3.668 -5.040 1.00 0.00 C ATOM 785 O PHE A 53 -4.044 2.775 -5.039 1.00 0.00 O ATOM 786 CB PHE A 53 -1.207 3.496 -3.625 1.00 0.00 C ATOM 787 CG PHE A 53 -1.196 2.171 -3.026 1.00 0.00 C ATOM 788 CD1 PHE A 53 -0.269 1.262 -3.544 1.00 0.00 C ATOM 789 CD2 PHE A 53 -2.170 1.818 -2.102 1.00 0.00 C ATOM 790 CE1 PHE A 53 -0.263 -0.037 -3.054 1.00 0.00 C ATOM 791 CE2 PHE A 53 -2.163 0.519 -1.627 1.00 0.00 C ATOM 792 CZ PHE A 53 -1.204 -0.386 -2.079 1.00 0.00 C ATOM 0 H PHE A 53 -0.256 4.668 -5.301 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.730 2.299 -5.385 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -0.203 3.918 -3.653 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -1.824 4.181 -3.044 1.00 0.00 H new ATOM 0 HD1 PHE A 53 0.429 1.564 -4.311 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -2.907 2.532 -1.766 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.451 -0.761 -3.417 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.902 0.205 -0.905 1.00 0.00 H new ATOM 0 HZ PHE A 53 -1.187 -1.384 -1.665 1.00 0.00 H new ATOM 802 N GLU A 54 -3.525 4.951 -5.067 1.00 0.00 N ATOM 803 CA GLU A 54 -4.902 5.401 -5.118 1.00 0.00 C ATOM 804 C GLU A 54 -5.578 4.961 -6.422 1.00 0.00 C ATOM 805 O GLU A 54 -6.796 4.789 -6.426 1.00 0.00 O ATOM 806 CB GLU A 54 -4.984 6.899 -4.843 1.00 0.00 C ATOM 807 CG GLU A 54 -4.631 7.159 -3.368 1.00 0.00 C ATOM 808 CD GLU A 54 -4.387 8.647 -3.139 1.00 0.00 C ATOM 809 OE1 GLU A 54 -3.272 9.110 -3.465 1.00 0.00 O ATOM 810 OE2 GLU A 54 -5.339 9.308 -2.669 1.00 0.00 O ATOM 0 H GLU A 54 -2.837 5.704 -5.054 1.00 0.00 H new ATOM 0 HA GLU A 54 -5.472 4.919 -4.323 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -4.298 7.439 -5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.987 7.267 -5.060 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.441 6.813 -2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.742 6.591 -3.094 1.00 0.00 H new