USER MOD reduce.3.24.130724 H: found=0, std=0, add=339, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 340 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 44 ASN : amide:sc= 0.572 K(o=1.2,f=-3) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -164:sc= 0.635 (180deg=0) USER MOD Set 2.1: A 43 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 45 SER OG : rot 180:sc= 0.0285 USER MOD Set 3.1: A 16 ASN : amide:sc= 1.2 K(o=1,f=-3.4!) USER MOD Set 3.2: A 22 SER OG : rot 154:sc= -0.155 USER MOD Single : A 4 THR OG1 : rot -30:sc= 0.274 USER MOD Single : A 7 GLN : amide:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= 0.529 (180deg=0.408) USER MOD Single : A 14 TYR OH : rot -4:sc= 1.31 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 53:sc= 0.102 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N THR A 4 1.148 0.464 -8.954 1.00 25.00 N ATOM 36 CA THR A 4 0.122 0.706 -9.974 1.00 25.00 C ATOM 37 C THR A 4 -0.331 2.159 -9.992 1.00 25.00 C ATOM 38 O THR A 4 -1.011 2.590 -10.905 1.00 25.00 O ATOM 39 CB THR A 4 -1.107 -0.170 -9.708 1.00 25.00 C ATOM 40 OG1 THR A 4 -1.499 -0.006 -8.342 1.00 25.00 O ATOM 41 CG2 THR A 4 -0.783 -1.643 -9.932 1.00 25.00 C ATOM 0 HA THR A 4 0.571 0.461 -10.936 1.00 25.00 H new ATOM 0 HB THR A 4 -1.903 0.131 -10.390 1.00 25.00 H new ATOM 0 HG1 THR A 4 -0.710 0.199 -7.798 1.00 25.00 H new ATOM 0 HG21 THR A 4 -1.671 -2.245 -9.737 1.00 25.00 H new ATOM 0 HG22 THR A 4 -0.463 -1.792 -10.963 1.00 25.00 H new ATOM 0 HG23 THR A 4 0.017 -1.947 -9.256 1.00 25.00 H new ATOM 49 N PHE A 5 0.073 2.916 -8.984 1.00 25.00 N ATOM 50 CA PHE A 5 -0.329 4.317 -8.843 1.00 25.00 C ATOM 51 C PHE A 5 0.045 5.198 -10.039 1.00 25.00 C ATOM 52 O PHE A 5 -0.656 6.161 -10.331 1.00 25.00 O ATOM 53 CB PHE A 5 0.319 4.880 -7.582 1.00 25.00 C ATOM 54 CG PHE A 5 -0.081 6.300 -7.261 1.00 25.00 C ATOM 55 CD1 PHE A 5 0.719 7.376 -7.684 1.00 25.00 C ATOM 56 CD2 PHE A 5 -1.234 6.567 -6.505 1.00 25.00 C ATOM 57 CE1 PHE A 5 0.400 8.712 -7.319 1.00 25.00 C ATOM 58 CE2 PHE A 5 -1.580 7.899 -6.159 1.00 25.00 C ATOM 59 CZ PHE A 5 -0.752 8.968 -6.562 1.00 25.00 C ATOM 0 H PHE A 5 0.687 2.583 -8.240 1.00 25.00 H new ATOM 0 HA PHE A 5 -1.417 4.331 -8.785 1.00 25.00 H new ATOM 0 HB2 PHE A 5 0.059 4.242 -6.738 1.00 25.00 H new ATOM 0 HB3 PHE A 5 1.402 4.836 -7.693 1.00 25.00 H new ATOM 0 HD1 PHE A 5 1.589 7.185 -8.295 1.00 25.00 H new ATOM 0 HD2 PHE A 5 -1.864 5.750 -6.184 1.00 25.00 H new ATOM 0 HE1 PHE A 5 1.042 9.526 -7.623 1.00 25.00 H new ATOM 0 HE2 PHE A 5 -2.476 8.094 -5.588 1.00 25.00 H new ATOM 0 HZ PHE A 5 -1.005 9.982 -6.288 1.00 25.00 H new ATOM 69 N CYS A 6 1.141 4.882 -10.716 1.00 25.00 N ATOM 70 CA CYS A 6 1.577 5.663 -11.877 1.00 25.00 C ATOM 71 C CYS A 6 1.454 4.888 -13.187 1.00 25.00 C ATOM 72 O CYS A 6 1.802 5.393 -14.247 1.00 25.00 O ATOM 73 CB CYS A 6 3.017 6.134 -11.690 1.00 25.00 C ATOM 74 SG CYS A 6 3.146 7.616 -10.645 1.00 25.00 S ATOM 0 H CYS A 6 1.746 4.094 -10.486 1.00 25.00 H new ATOM 0 HA CYS A 6 0.912 6.524 -11.944 1.00 25.00 H new ATOM 0 HB2 CYS A 6 3.602 5.329 -11.245 1.00 25.00 H new ATOM 0 HB3 CYS A 6 3.455 6.344 -12.666 1.00 25.00 H new ATOM 79 N GLN A 7 0.950 3.668 -13.130 1.00 25.00 N ATOM 80 CA GLN A 7 0.733 2.896 -14.321 1.00 25.00 C ATOM 81 C GLN A 7 -0.555 3.409 -14.952 1.00 25.00 C ATOM 82 O GLN A 7 -1.526 3.667 -14.253 1.00 25.00 O ATOM 83 CB GLN A 7 0.638 1.449 -13.932 1.00 25.00 C ATOM 84 CG GLN A 7 2.008 0.812 -13.692 1.00 25.00 C ATOM 85 CD GLN A 7 1.914 -0.647 -13.305 1.00 25.00 C ATOM 86 OE1 GLN A 7 1.432 -1.468 -14.055 1.00 25.00 O ATOM 87 NE2 GLN A 7 2.383 -0.969 -12.129 1.00 25.00 N ATOM 0 H GLN A 7 0.686 3.197 -12.265 1.00 25.00 H new ATOM 0 HA GLN A 7 1.544 2.992 -15.043 1.00 25.00 H new ATOM 0 HB2 GLN A 7 0.036 1.359 -13.028 1.00 25.00 H new ATOM 0 HB3 GLN A 7 0.118 0.899 -14.717 1.00 25.00 H new ATOM 0 HG2 GLN A 7 2.611 0.906 -14.595 1.00 25.00 H new ATOM 0 HG3 GLN A 7 2.526 1.360 -12.905 1.00 25.00 H new ATOM 0 HE21 GLN A 7 2.782 -0.250 -11.525 1.00 25.00 H new ATOM 0 HE22 GLN A 7 2.351 -1.939 -11.815 1.00 25.00 H new ATOM 96 N GLY A 8 -0.540 3.632 -16.259 1.00 25.00 N ATOM 97 CA GLY A 8 -1.706 4.191 -16.934 1.00 25.00 C ATOM 98 C GLY A 8 -1.749 5.707 -16.835 1.00 25.00 C ATOM 99 O GLY A 8 -2.693 6.342 -17.300 1.00 25.00 O ATOM 0 H GLY A 8 0.255 3.438 -16.868 1.00 25.00 H new ATOM 0 HA2 GLY A 8 -1.693 3.896 -17.983 1.00 25.00 H new ATOM 0 HA3 GLY A 8 -2.613 3.773 -16.497 1.00 25.00 H new ATOM 103 N LYS A 9 -0.713 6.295 -16.250 1.00 25.00 N ATOM 104 CA LYS A 9 -0.593 7.747 -16.148 1.00 25.00 C ATOM 105 C LYS A 9 0.574 8.191 -16.995 1.00 25.00 C ATOM 106 O LYS A 9 1.551 7.465 -17.127 1.00 25.00 O ATOM 107 CB LYS A 9 -0.368 8.171 -14.721 1.00 25.00 C ATOM 108 CG LYS A 9 -1.626 8.109 -13.914 1.00 25.00 C ATOM 109 CD LYS A 9 -1.330 8.656 -12.584 1.00 25.00 C ATOM 110 CE LYS A 9 -2.478 8.445 -11.612 1.00 25.00 C ATOM 111 NZ LYS A 9 -2.037 8.726 -10.206 1.00 25.00 N ATOM 0 H LYS A 9 0.065 5.783 -15.834 1.00 25.00 H new ATOM 0 HA LYS A 9 -1.518 8.207 -16.496 1.00 25.00 H new ATOM 0 HB2 LYS A 9 0.386 7.529 -14.267 1.00 25.00 H new ATOM 0 HB3 LYS A 9 0.025 9.187 -14.702 1.00 25.00 H new ATOM 0 HG2 LYS A 9 -2.418 8.682 -14.396 1.00 25.00 H new ATOM 0 HG3 LYS A 9 -1.979 7.081 -13.835 1.00 25.00 H new ATOM 0 HD2 LYS A 9 -0.430 8.183 -12.190 1.00 25.00 H new ATOM 0 HD3 LYS A 9 -1.119 9.722 -12.669 1.00 25.00 H new ATOM 0 HE2 LYS A 9 -3.310 9.098 -11.876 1.00 25.00 H new ATOM 0 HE3 LYS A 9 -2.842 7.420 -11.687 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 -2.872 8.827 -9.594 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 -1.449 7.940 -9.863 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 -1.484 9.607 -10.185 1.00 25.00 H new ATOM 125 N ALA A 10 0.482 9.391 -17.539 1.00 25.00 N ATOM 126 CA ALA A 10 1.604 9.968 -18.256 1.00 25.00 C ATOM 127 C ALA A 10 2.636 10.343 -17.194 1.00 25.00 C ATOM 128 O ALA A 10 2.270 10.673 -16.058 1.00 25.00 O ATOM 129 CB ALA A 10 1.158 11.206 -19.046 1.00 25.00 C ATOM 0 H ALA A 10 -0.350 9.980 -17.499 1.00 25.00 H new ATOM 0 HA ALA A 10 2.020 9.266 -18.979 1.00 25.00 H new ATOM 0 HB1 ALA A 10 2.012 11.626 -19.577 1.00 25.00 H new ATOM 0 HB2 ALA A 10 0.388 10.922 -19.763 1.00 25.00 H new ATOM 0 HB3 ALA A 10 0.757 11.951 -18.359 1.00 25.00 H new ATOM 135 N ASP A 11 3.904 10.321 -17.561 1.00 25.00 N ATOM 136 CA ASP A 11 4.958 10.739 -16.647 1.00 25.00 C ATOM 137 C ASP A 11 4.814 12.246 -16.425 1.00 25.00 C ATOM 138 O ASP A 11 4.318 12.966 -17.296 1.00 25.00 O ATOM 139 CB ASP A 11 6.340 10.414 -17.218 1.00 25.00 C ATOM 140 CG ASP A 11 6.727 8.947 -17.035 1.00 25.00 C ATOM 141 OD1 ASP A 11 7.756 8.544 -17.616 1.00 25.00 O ATOM 142 OD2 ASP A 11 6.064 8.206 -16.265 1.00 25.00 O ATOM 0 H ASP A 11 4.231 10.021 -18.479 1.00 25.00 H new ATOM 0 HA ASP A 11 4.864 10.203 -15.703 1.00 25.00 H new ATOM 0 HB2 ASP A 11 6.356 10.659 -18.280 1.00 25.00 H new ATOM 0 HB3 ASP A 11 7.086 11.045 -16.734 1.00 25.00 H new ATOM 147 N GLY A 12 5.211 12.713 -15.250 1.00 25.00 N ATOM 148 CA GLY A 12 5.044 14.113 -14.893 1.00 25.00 C ATOM 149 C GLY A 12 4.656 14.239 -13.436 1.00 25.00 C ATOM 150 O GLY A 12 4.697 13.246 -12.700 1.00 25.00 O ATOM 0 H GLY A 12 5.651 12.142 -14.528 1.00 25.00 H new ATOM 0 HA2 GLY A 12 5.971 14.656 -15.078 1.00 25.00 H new ATOM 0 HA3 GLY A 12 4.278 14.567 -15.521 1.00 25.00 H new ATOM 154 N LEU A 13 4.298 15.440 -13.003 1.00 25.00 N ATOM 155 CA LEU A 13 3.935 15.680 -11.606 1.00 25.00 C ATOM 156 C LEU A 13 2.433 15.867 -11.418 1.00 25.00 C ATOM 157 O LEU A 13 1.760 16.508 -12.220 1.00 25.00 O ATOM 158 CB LEU A 13 4.649 16.919 -11.067 1.00 25.00 C ATOM 159 CG LEU A 13 6.182 16.953 -11.084 1.00 25.00 C ATOM 160 CD1 LEU A 13 6.631 18.145 -10.262 1.00 25.00 C ATOM 161 CD2 LEU A 13 6.799 15.701 -10.522 1.00 25.00 C ATOM 0 H LEU A 13 4.250 16.267 -13.598 1.00 25.00 H new ATOM 0 HA LEU A 13 4.246 14.793 -11.054 1.00 25.00 H new ATOM 0 HB2 LEU A 13 4.293 17.778 -11.635 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.327 17.063 -10.036 1.00 25.00 H new ATOM 0 HG LEU A 13 6.510 17.029 -12.121 1.00 25.00 H new ATOM 0 HD11 LEU A 13 7.720 18.194 -10.257 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.229 19.060 -10.698 1.00 25.00 H new ATOM 0 HD13 LEU A 13 6.268 18.040 -9.240 1.00 25.00 H new ATOM 0 HD21 LEU A 13 7.885 15.782 -10.560 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.481 15.571 -9.488 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.479 14.842 -11.111 1.00 25.00 H new ATOM 173 N TYR A 14 1.920 15.316 -10.331 1.00 25.00 N ATOM 174 CA TYR A 14 0.498 15.358 -10.005 1.00 25.00 C ATOM 175 C TYR A 14 0.352 15.976 -8.604 1.00 25.00 C ATOM 176 O TYR A 14 1.270 15.861 -7.780 1.00 25.00 O ATOM 177 CB TYR A 14 -0.077 13.931 -10.052 1.00 25.00 C ATOM 178 CG TYR A 14 -0.108 13.347 -11.441 1.00 25.00 C ATOM 179 CD1 TYR A 14 1.032 12.747 -11.968 1.00 25.00 C ATOM 180 CD2 TYR A 14 -1.276 13.391 -12.231 1.00 25.00 C ATOM 181 CE1 TYR A 14 1.043 12.207 -13.282 1.00 25.00 C ATOM 182 CE2 TYR A 14 -1.281 12.842 -13.549 1.00 25.00 C ATOM 183 CZ TYR A 14 -0.114 12.265 -14.062 1.00 25.00 C ATOM 184 OH TYR A 14 -0.110 11.755 -15.333 1.00 25.00 O ATOM 0 H TYR A 14 2.483 14.820 -9.640 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.055 15.964 -10.723 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.519 13.285 -9.407 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -1.089 13.941 -9.647 1.00 25.00 H new ATOM 0 HD1 TYR A 14 1.927 12.691 -11.366 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.173 13.844 -11.836 1.00 25.00 H new ATOM 0 HE1 TYR A 14 1.941 11.754 -13.676 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -2.180 12.872 -14.146 1.00 25.00 H new ATOM 0 HH TYR A 14 0.794 11.455 -15.562 1.00 25.00 H new ATOM 194 N PRO A 15 -0.776 16.665 -8.330 1.00 25.00 N ATOM 195 CA PRO A 15 -0.897 17.324 -7.021 1.00 25.00 C ATOM 196 C PRO A 15 -1.004 16.362 -5.840 1.00 25.00 C ATOM 197 O PRO A 15 -1.541 15.262 -5.954 1.00 25.00 O ATOM 198 CB PRO A 15 -2.171 18.160 -7.173 1.00 25.00 C ATOM 199 CG PRO A 15 -2.977 17.415 -8.166 1.00 25.00 C ATOM 200 CD PRO A 15 -1.965 16.922 -9.166 1.00 25.00 C ATOM 0 HA PRO A 15 -0.004 17.904 -6.786 1.00 25.00 H new ATOM 0 HB2 PRO A 15 -2.699 18.258 -6.224 1.00 25.00 H new ATOM 0 HB3 PRO A 15 -1.946 19.169 -7.519 1.00 25.00 H new ATOM 0 HG2 PRO A 15 -3.515 16.588 -7.703 1.00 25.00 H new ATOM 0 HG3 PRO A 15 -3.722 18.056 -8.636 1.00 25.00 H new ATOM 0 HD2 PRO A 15 -2.305 16.019 -9.674 1.00 25.00 H new ATOM 0 HD3 PRO A 15 -1.764 17.665 -9.938 1.00 25.00 H new ATOM 208 N ASN A 16 -0.458 16.798 -4.716 1.00 25.00 N ATOM 209 CA ASN A 16 -0.389 16.024 -3.479 1.00 25.00 C ATOM 210 C ASN A 16 -1.603 16.305 -2.580 1.00 25.00 C ATOM 211 O ASN A 16 -2.231 17.353 -2.702 1.00 25.00 O ATOM 212 CB ASN A 16 0.889 16.416 -2.735 1.00 25.00 C ATOM 213 CG ASN A 16 0.831 17.824 -2.203 1.00 25.00 C ATOM 214 OD1 ASN A 16 0.628 18.779 -2.939 1.00 25.00 O ATOM 215 ND2 ASN A 16 0.980 17.954 -0.925 1.00 25.00 N ATOM 0 H ASN A 16 -0.038 17.724 -4.633 1.00 25.00 H new ATOM 0 HA ASN A 16 -0.387 14.962 -3.725 1.00 25.00 H new ATOM 0 HB2 ASN A 16 1.053 15.724 -1.909 1.00 25.00 H new ATOM 0 HB3 ASN A 16 1.742 16.318 -3.406 1.00 25.00 H new ATOM 0 HD21 ASN A 16 0.930 18.879 -0.497 1.00 25.00 H new ATOM 0 HD22 ASN A 16 1.148 17.132 -0.345 1.00 25.00 H new ATOM 222 N PRO A 17 -1.975 15.356 -1.692 1.00 25.00 N ATOM 223 CA PRO A 17 -3.172 15.626 -0.883 1.00 25.00 C ATOM 224 C PRO A 17 -3.057 16.746 0.175 1.00 25.00 C ATOM 225 O PRO A 17 -4.054 17.422 0.432 1.00 25.00 O ATOM 226 CB PRO A 17 -3.444 14.273 -0.218 1.00 25.00 C ATOM 227 CG PRO A 17 -2.111 13.645 -0.106 1.00 25.00 C ATOM 228 CD PRO A 17 -1.412 14.027 -1.385 1.00 25.00 C ATOM 0 HA PRO A 17 -3.969 16.009 -1.520 1.00 25.00 H new ATOM 0 HB2 PRO A 17 -3.908 14.397 0.760 1.00 25.00 H new ATOM 0 HB3 PRO A 17 -4.121 13.664 -0.817 1.00 25.00 H new ATOM 0 HG2 PRO A 17 -1.571 14.011 0.767 1.00 25.00 H new ATOM 0 HG3 PRO A 17 -2.188 12.563 -0.003 1.00 25.00 H new ATOM 0 HD2 PRO A 17 -0.330 14.068 -1.256 1.00 25.00 H new ATOM 0 HD3 PRO A 17 -1.611 13.311 -2.182 1.00 25.00 H new ATOM 236 N ARG A 18 -1.888 16.945 0.788 1.00 25.00 N ATOM 237 CA ARG A 18 -1.718 18.048 1.764 1.00 25.00 C ATOM 238 C ARG A 18 -0.252 18.404 2.043 1.00 25.00 C ATOM 239 O ARG A 18 0.262 19.378 1.515 1.00 25.00 O ATOM 240 CB ARG A 18 -2.418 17.711 3.095 1.00 25.00 C ATOM 241 CG ARG A 18 -2.457 18.897 4.075 1.00 25.00 C ATOM 242 CD ARG A 18 -3.052 18.495 5.416 1.00 25.00 C ATOM 243 NE ARG A 18 -4.453 18.059 5.287 1.00 25.00 N ATOM 244 CZ ARG A 18 -5.225 17.651 6.286 1.00 25.00 C ATOM 245 NH1 ARG A 18 -6.453 17.294 6.037 1.00 25.00 N ATOM 246 NH2 ARG A 18 -4.797 17.605 7.526 1.00 25.00 N ATOM 0 H ARG A 18 -1.055 16.376 0.637 1.00 25.00 H new ATOM 0 HA ARG A 18 -2.180 18.920 1.302 1.00 25.00 H new ATOM 0 HB2 ARG A 18 -3.437 17.384 2.890 1.00 25.00 H new ATOM 0 HB3 ARG A 18 -1.903 16.874 3.567 1.00 25.00 H new ATOM 0 HG2 ARG A 18 -1.447 19.280 4.224 1.00 25.00 H new ATOM 0 HG3 ARG A 18 -3.045 19.707 3.644 1.00 25.00 H new ATOM 0 HD2 ARG A 18 -2.459 17.689 5.849 1.00 25.00 H new ATOM 0 HD3 ARG A 18 -2.996 19.338 6.105 1.00 25.00 H new ATOM 0 HE ARG A 18 -4.863 18.072 4.353 1.00 25.00 H new ATOM 0 HH11 ARG A 18 -6.811 17.330 5.083 1.00 25.00 H new ATOM 0 HH12 ARG A 18 -7.056 16.978 6.796 1.00 25.00 H new ATOM 0 HH21 ARG A 18 -3.842 17.889 7.747 1.00 25.00 H new ATOM 0 HH22 ARG A 18 -5.419 17.286 8.269 1.00 25.00 H new ATOM 260 N GLU A 19 0.380 17.603 2.893 1.00 25.00 N ATOM 261 CA GLU A 19 1.779 17.756 3.319 1.00 25.00 C ATOM 262 C GLU A 19 2.246 19.213 3.483 1.00 25.00 C ATOM 263 O GLU A 19 1.902 19.865 4.466 1.00 25.00 O ATOM 264 CB GLU A 19 2.695 16.990 2.368 1.00 25.00 C ATOM 265 CG GLU A 19 2.442 15.474 2.351 1.00 25.00 C ATOM 266 CD GLU A 19 1.098 15.122 1.728 1.00 25.00 C ATOM 267 OE1 GLU A 19 0.201 14.664 2.465 1.00 25.00 O ATOM 268 OE2 GLU A 19 0.883 15.463 0.546 1.00 25.00 O ATOM 0 H GLU A 19 -0.077 16.799 3.323 1.00 25.00 H new ATOM 0 HA GLU A 19 1.839 17.332 4.321 1.00 25.00 H new ATOM 0 HB2 GLU A 19 2.566 17.382 1.359 1.00 25.00 H new ATOM 0 HB3 GLU A 19 3.732 17.173 2.651 1.00 25.00 H new ATOM 0 HG2 GLU A 19 3.239 14.981 1.794 1.00 25.00 H new ATOM 0 HG3 GLU A 19 2.480 15.090 3.370 1.00 25.00 H new ATOM 275 N ARG A 20 3.050 19.708 2.544 1.00 25.00 N ATOM 276 CA ARG A 20 3.574 21.078 2.610 1.00 25.00 C ATOM 277 C ARG A 20 3.924 21.610 1.227 1.00 25.00 C ATOM 278 O ARG A 20 3.395 22.619 0.787 1.00 25.00 O ATOM 279 CB ARG A 20 4.822 21.105 3.516 1.00 25.00 C ATOM 280 CG ARG A 20 5.162 22.481 4.071 1.00 25.00 C ATOM 281 CD ARG A 20 5.924 23.377 3.092 1.00 25.00 C ATOM 282 NE ARG A 20 6.232 24.686 3.695 1.00 25.00 N ATOM 283 CZ ARG A 20 5.439 25.753 3.658 1.00 25.00 C ATOM 284 NH1 ARG A 20 4.274 25.748 3.055 1.00 25.00 N ATOM 285 NH2 ARG A 20 5.829 26.851 4.245 1.00 25.00 N ATOM 0 H ARG A 20 3.356 19.182 1.725 1.00 25.00 H new ATOM 0 HA ARG A 20 2.799 21.721 3.026 1.00 25.00 H new ATOM 0 HB2 ARG A 20 4.668 20.418 4.348 1.00 25.00 H new ATOM 0 HB3 ARG A 20 5.676 20.733 2.950 1.00 25.00 H new ATOM 0 HG2 ARG A 20 4.239 22.982 4.363 1.00 25.00 H new ATOM 0 HG3 ARG A 20 5.758 22.359 4.975 1.00 25.00 H new ATOM 0 HD2 ARG A 20 6.849 22.886 2.791 1.00 25.00 H new ATOM 0 HD3 ARG A 20 5.330 23.520 2.189 1.00 25.00 H new ATOM 0 HE ARG A 20 7.125 24.781 4.179 1.00 25.00 H new ATOM 0 HH11 ARG A 20 3.944 24.902 2.590 1.00 25.00 H new ATOM 0 HH12 ARG A 20 3.698 26.590 3.051 1.00 25.00 H new ATOM 0 HH21 ARG A 20 6.730 26.882 4.723 1.00 25.00 H new ATOM 0 HH22 ARG A 20 5.233 27.679 4.226 1.00 25.00 H new ATOM 299 N SER A 21 4.867 20.942 0.584 1.00 25.00 N ATOM 300 CA SER A 21 5.358 21.333 -0.745 1.00 25.00 C ATOM 301 C SER A 21 5.839 20.111 -1.508 1.00 25.00 C ATOM 302 O SER A 21 6.861 20.127 -2.194 1.00 25.00 O ATOM 303 CB SER A 21 6.490 22.328 -0.602 1.00 25.00 C ATOM 304 OG SER A 21 7.512 21.826 0.246 1.00 25.00 O ATOM 0 H SER A 21 5.320 20.110 0.962 1.00 25.00 H new ATOM 0 HA SER A 21 4.541 21.795 -1.300 1.00 25.00 H new ATOM 0 HB2 SER A 21 6.906 22.552 -1.584 1.00 25.00 H new ATOM 0 HB3 SER A 21 6.106 23.264 -0.197 1.00 25.00 H new ATOM 0 HG SER A 21 8.231 22.488 0.319 1.00 25.00 H new ATOM 310 N SER A 22 5.111 19.033 -1.324 1.00 25.00 N ATOM 311 CA SER A 22 5.427 17.756 -1.959 1.00 25.00 C ATOM 312 C SER A 22 4.562 17.571 -3.192 1.00 25.00 C ATOM 313 O SER A 22 3.607 18.307 -3.403 1.00 25.00 O ATOM 314 CB SER A 22 5.179 16.605 -0.990 1.00 25.00 C ATOM 315 OG SER A 22 3.829 16.608 -0.576 1.00 25.00 O ATOM 0 H SER A 22 4.281 19.008 -0.731 1.00 25.00 H new ATOM 0 HA SER A 22 6.479 17.759 -2.245 1.00 25.00 H new ATOM 0 HB2 SER A 22 5.419 15.656 -1.470 1.00 25.00 H new ATOM 0 HB3 SER A 22 5.834 16.699 -0.124 1.00 25.00 H new ATOM 0 HG SER A 22 3.562 15.699 -0.323 1.00 25.00 H new ATOM 321 N PHE A 23 4.886 16.575 -3.998 1.00 25.00 N ATOM 322 CA PHE A 23 4.084 16.235 -5.165 1.00 25.00 C ATOM 323 C PHE A 23 4.124 14.733 -5.366 1.00 25.00 C ATOM 324 O PHE A 23 4.945 14.027 -4.765 1.00 25.00 O ATOM 325 CB PHE A 23 4.623 16.949 -6.412 1.00 25.00 C ATOM 326 CG PHE A 23 6.107 16.807 -6.602 1.00 25.00 C ATOM 327 CD1 PHE A 23 6.934 17.912 -6.399 1.00 25.00 C ATOM 328 CD2 PHE A 23 6.683 15.586 -7.000 1.00 25.00 C ATOM 329 CE1 PHE A 23 8.333 17.815 -6.572 1.00 25.00 C ATOM 330 CE2 PHE A 23 8.081 15.481 -7.195 1.00 25.00 C ATOM 331 CZ PHE A 23 8.907 16.599 -6.974 1.00 25.00 C ATOM 0 H PHE A 23 5.705 15.982 -3.866 1.00 25.00 H new ATOM 0 HA PHE A 23 3.055 16.559 -5.006 1.00 25.00 H new ATOM 0 HB2 PHE A 23 4.115 16.555 -7.292 1.00 25.00 H new ATOM 0 HB3 PHE A 23 4.375 18.008 -6.348 1.00 25.00 H new ATOM 0 HD1 PHE A 23 6.498 18.856 -6.105 1.00 25.00 H new ATOM 0 HD2 PHE A 23 6.054 14.723 -7.158 1.00 25.00 H new ATOM 0 HE1 PHE A 23 8.960 18.676 -6.395 1.00 25.00 H new ATOM 0 HE2 PHE A 23 8.513 14.544 -7.513 1.00 25.00 H new ATOM 0 HZ PHE A 23 9.975 16.522 -7.113 1.00 25.00 H new ATOM 341 N TYR A 24 3.318 14.268 -6.301 1.00 25.00 N ATOM 342 CA TYR A 24 3.376 12.888 -6.750 1.00 25.00 C ATOM 343 C TYR A 24 4.102 12.994 -8.068 1.00 25.00 C ATOM 344 O TYR A 24 3.827 13.898 -8.844 1.00 25.00 O ATOM 345 CB TYR A 24 1.984 12.328 -7.029 1.00 25.00 C ATOM 346 CG TYR A 24 1.167 11.959 -5.815 1.00 25.00 C ATOM 347 CD1 TYR A 24 1.651 11.038 -4.873 1.00 25.00 C ATOM 348 CD2 TYR A 24 -0.119 12.495 -5.628 1.00 25.00 C ATOM 349 CE1 TYR A 24 0.867 10.656 -3.756 1.00 25.00 C ATOM 350 CE2 TYR A 24 -0.910 12.119 -4.512 1.00 25.00 C ATOM 351 CZ TYR A 24 -0.408 11.194 -3.589 1.00 25.00 C ATOM 352 OH TYR A 24 -1.170 10.808 -2.516 1.00 25.00 O ATOM 0 H TYR A 24 2.608 14.831 -6.769 1.00 25.00 H new ATOM 0 HA TYR A 24 3.843 12.240 -6.009 1.00 25.00 H new ATOM 0 HB2 TYR A 24 1.427 13.064 -7.608 1.00 25.00 H new ATOM 0 HB3 TYR A 24 2.089 11.442 -7.656 1.00 25.00 H new ATOM 0 HD1 TYR A 24 2.636 10.614 -5.001 1.00 25.00 H new ATOM 0 HD2 TYR A 24 -0.510 13.203 -6.344 1.00 25.00 H new ATOM 0 HE1 TYR A 24 1.256 9.951 -3.037 1.00 25.00 H new ATOM 0 HE2 TYR A 24 -1.893 12.544 -4.375 1.00 25.00 H new ATOM 0 HH TYR A 24 -0.584 10.577 -1.765 1.00 25.00 H new ATOM 362 N SER A 25 5.030 12.093 -8.323 1.00 25.00 N ATOM 363 CA SER A 25 5.782 12.098 -9.566 1.00 25.00 C ATOM 364 C SER A 25 5.673 10.734 -10.195 1.00 25.00 C ATOM 365 O SER A 25 5.824 9.717 -9.514 1.00 25.00 O ATOM 366 CB SER A 25 7.251 12.416 -9.289 1.00 25.00 C ATOM 367 OG SER A 25 8.018 12.398 -10.480 1.00 25.00 O ATOM 0 H SER A 25 5.284 11.342 -7.681 1.00 25.00 H new ATOM 0 HA SER A 25 5.380 12.857 -10.237 1.00 25.00 H new ATOM 0 HB2 SER A 25 7.330 13.396 -8.818 1.00 25.00 H new ATOM 0 HB3 SER A 25 7.655 11.690 -8.583 1.00 25.00 H new ATOM 0 HG SER A 25 8.952 12.607 -10.271 1.00 25.00 H new ATOM 373 N CYS A 26 5.432 10.715 -11.493 1.00 25.00 N ATOM 374 CA CYS A 26 5.417 9.482 -12.252 1.00 25.00 C ATOM 375 C CYS A 26 6.594 9.549 -13.209 1.00 25.00 C ATOM 376 O CYS A 26 6.763 10.545 -13.911 1.00 25.00 O ATOM 377 CB CYS A 26 4.092 9.318 -13.004 1.00 25.00 C ATOM 378 SG CYS A 26 2.645 9.140 -11.898 1.00 25.00 S ATOM 0 H CYS A 26 5.242 11.550 -12.047 1.00 25.00 H new ATOM 0 HA CYS A 26 5.504 8.616 -11.596 1.00 25.00 H new ATOM 0 HB2 CYS A 26 3.941 10.182 -13.651 1.00 25.00 H new ATOM 0 HB3 CYS A 26 4.156 8.443 -13.650 1.00 25.00 H new ATOM 383 N ALA A 27 7.420 8.514 -13.192 1.00 25.00 N ATOM 384 CA ALA A 27 8.580 8.415 -14.073 1.00 25.00 C ATOM 385 C ALA A 27 8.713 6.945 -14.464 1.00 25.00 C ATOM 386 O ALA A 27 8.773 6.085 -13.584 1.00 25.00 O ATOM 387 CB ALA A 27 9.842 8.910 -13.352 1.00 25.00 C ATOM 0 H ALA A 27 7.307 7.716 -12.567 1.00 25.00 H new ATOM 0 HA ALA A 27 8.456 9.036 -14.960 1.00 25.00 H new ATOM 0 HB1 ALA A 27 10.698 8.830 -14.021 1.00 25.00 H new ATOM 0 HB2 ALA A 27 9.708 9.951 -13.057 1.00 25.00 H new ATOM 0 HB3 ALA A 27 10.017 8.301 -12.465 1.00 25.00 H new ATOM 393 N ALA A 28 8.681 6.661 -15.763 1.00 25.00 N ATOM 394 CA ALA A 28 8.676 5.297 -16.307 1.00 25.00 C ATOM 395 C ALA A 28 7.510 4.475 -15.724 1.00 25.00 C ATOM 396 O ALA A 28 7.619 3.255 -15.518 1.00 25.00 O ATOM 397 CB ALA A 28 10.040 4.601 -16.060 1.00 25.00 C ATOM 0 H ALA A 28 8.657 7.382 -16.484 1.00 25.00 H new ATOM 0 HA ALA A 28 8.526 5.360 -17.385 1.00 25.00 H new ATOM 0 HB1 ALA A 28 10.013 3.592 -16.471 1.00 25.00 H new ATOM 0 HB2 ALA A 28 10.832 5.170 -16.546 1.00 25.00 H new ATOM 0 HB3 ALA A 28 10.234 4.551 -14.989 1.00 25.00 H new ATOM 403 N GLY A 29 6.411 5.160 -15.423 1.00 25.00 N ATOM 404 CA GLY A 29 5.245 4.510 -14.839 1.00 25.00 C ATOM 405 C GLY A 29 5.415 4.117 -13.379 1.00 25.00 C ATOM 406 O GLY A 29 4.609 3.356 -12.839 1.00 25.00 O ATOM 0 H GLY A 29 6.304 6.163 -15.574 1.00 25.00 H new ATOM 0 HA2 GLY A 29 4.389 5.179 -14.926 1.00 25.00 H new ATOM 0 HA3 GLY A 29 5.012 3.617 -15.419 1.00 25.00 H new ATOM 410 N ARG A 30 6.468 4.604 -12.731 1.00 25.00 N ATOM 411 CA ARG A 30 6.737 4.283 -11.322 1.00 25.00 C ATOM 412 C ARG A 30 6.470 5.523 -10.496 1.00 25.00 C ATOM 413 O ARG A 30 6.609 6.631 -10.991 1.00 25.00 O ATOM 414 CB ARG A 30 8.198 3.854 -11.109 1.00 25.00 C ATOM 415 CG ARG A 30 8.788 2.946 -12.195 1.00 25.00 C ATOM 416 CD ARG A 30 8.016 1.647 -12.399 1.00 25.00 C ATOM 417 NE ARG A 30 8.505 0.956 -13.603 1.00 25.00 N ATOM 418 CZ ARG A 30 9.468 0.043 -13.636 1.00 25.00 C ATOM 419 NH1 ARG A 30 10.088 -0.368 -12.557 1.00 25.00 N ATOM 420 NH2 ARG A 30 9.816 -0.465 -14.783 1.00 25.00 N ATOM 0 H ARG A 30 7.156 5.226 -13.156 1.00 25.00 H new ATOM 0 HA ARG A 30 6.093 3.456 -11.023 1.00 25.00 H new ATOM 0 HB2 ARG A 30 8.814 4.750 -11.036 1.00 25.00 H new ATOM 0 HB3 ARG A 30 8.270 3.339 -10.151 1.00 25.00 H new ATOM 0 HG2 ARG A 30 8.815 3.493 -13.137 1.00 25.00 H new ATOM 0 HG3 ARG A 30 9.819 2.708 -11.935 1.00 25.00 H new ATOM 0 HD2 ARG A 30 8.133 1.003 -11.527 1.00 25.00 H new ATOM 0 HD3 ARG A 30 6.951 1.858 -12.498 1.00 25.00 H new ATOM 0 HE ARG A 30 8.065 1.200 -14.490 1.00 25.00 H new ATOM 0 HH11 ARG A 30 9.836 0.016 -11.646 1.00 25.00 H new ATOM 0 HH12 ARG A 30 10.823 -1.072 -12.628 1.00 25.00 H new ATOM 0 HH21 ARG A 30 9.351 -0.160 -15.638 1.00 25.00 H new ATOM 0 HH22 ARG A 30 10.554 -1.168 -14.827 1.00 25.00 H new ATOM 434 N LEU A 31 6.081 5.329 -9.247 1.00 25.00 N ATOM 435 CA LEU A 31 5.770 6.440 -8.353 1.00 25.00 C ATOM 436 C LEU A 31 6.980 6.870 -7.541 1.00 25.00 C ATOM 437 O LEU A 31 7.579 6.064 -6.834 1.00 25.00 O ATOM 438 CB LEU A 31 4.662 6.024 -7.375 1.00 25.00 C ATOM 439 CG LEU A 31 4.332 7.027 -6.249 1.00 25.00 C ATOM 440 CD1 LEU A 31 3.877 8.384 -6.794 1.00 25.00 C ATOM 441 CD2 LEU A 31 3.271 6.430 -5.330 1.00 25.00 C ATOM 0 H LEU A 31 5.971 4.407 -8.824 1.00 25.00 H new ATOM 0 HA LEU A 31 5.449 7.275 -8.976 1.00 25.00 H new ATOM 0 HB2 LEU A 31 3.752 5.840 -7.947 1.00 25.00 H new ATOM 0 HB3 LEU A 31 4.948 5.077 -6.917 1.00 25.00 H new ATOM 0 HG LEU A 31 5.245 7.209 -5.683 1.00 25.00 H new ATOM 0 HD11 LEU A 31 3.657 9.054 -5.963 1.00 25.00 H new ATOM 0 HD12 LEU A 31 4.669 8.814 -7.407 1.00 25.00 H new ATOM 0 HD13 LEU A 31 2.981 8.251 -7.400 1.00 25.00 H new ATOM 0 HD21 LEU A 31 3.038 7.138 -4.535 1.00 25.00 H new ATOM 0 HD22 LEU A 31 2.369 6.220 -5.904 1.00 25.00 H new ATOM 0 HD23 LEU A 31 3.647 5.505 -4.893 1.00 25.00 H new ATOM 453 N PHE A 32 7.246 8.164 -7.561 1.00 25.00 N ATOM 454 CA PHE A 32 8.187 8.788 -6.646 1.00 25.00 C ATOM 455 C PHE A 32 7.390 9.868 -5.922 1.00 25.00 C ATOM 456 O PHE A 32 6.640 10.601 -6.550 1.00 25.00 O ATOM 457 CB PHE A 32 9.364 9.407 -7.399 1.00 25.00 C ATOM 458 CG PHE A 32 10.274 8.393 -8.031 1.00 25.00 C ATOM 459 CD1 PHE A 32 9.891 7.741 -9.212 1.00 25.00 C ATOM 460 CD2 PHE A 32 11.520 8.083 -7.453 1.00 25.00 C ATOM 461 CE1 PHE A 32 10.738 6.792 -9.832 1.00 25.00 C ATOM 462 CE2 PHE A 32 12.382 7.130 -8.059 1.00 25.00 C ATOM 463 CZ PHE A 32 11.988 6.486 -9.255 1.00 25.00 C ATOM 0 H PHE A 32 6.813 8.815 -8.216 1.00 25.00 H new ATOM 0 HA PHE A 32 8.613 8.060 -5.956 1.00 25.00 H new ATOM 0 HB2 PHE A 32 8.980 10.071 -8.174 1.00 25.00 H new ATOM 0 HB3 PHE A 32 9.942 10.022 -6.710 1.00 25.00 H new ATOM 0 HD1 PHE A 32 8.933 7.967 -9.656 1.00 25.00 H new ATOM 0 HD2 PHE A 32 11.823 8.574 -6.540 1.00 25.00 H new ATOM 0 HE1 PHE A 32 10.428 6.304 -10.744 1.00 25.00 H new ATOM 0 HE2 PHE A 32 13.335 6.898 -7.608 1.00 25.00 H new ATOM 0 HZ PHE A 32 12.640 5.764 -9.724 1.00 25.00 H new ATOM 473 N GLN A 33 7.514 9.962 -4.610 1.00 25.00 N ATOM 474 CA GLN A 33 6.834 11.013 -3.849 1.00 25.00 C ATOM 475 C GLN A 33 7.955 11.884 -3.299 1.00 25.00 C ATOM 476 O GLN A 33 8.799 11.401 -2.551 1.00 25.00 O ATOM 477 CB GLN A 33 5.970 10.414 -2.737 1.00 25.00 C ATOM 478 CG GLN A 33 4.827 9.533 -3.260 1.00 25.00 C ATOM 479 CD GLN A 33 3.970 8.993 -2.140 1.00 25.00 C ATOM 480 OE1 GLN A 33 3.200 9.711 -1.539 1.00 25.00 O ATOM 481 NE2 GLN A 33 4.114 7.728 -1.852 1.00 25.00 N ATOM 0 H GLN A 33 8.077 9.328 -4.043 1.00 25.00 H new ATOM 0 HA GLN A 33 6.146 11.594 -4.464 1.00 25.00 H new ATOM 0 HB2 GLN A 33 6.602 9.821 -2.076 1.00 25.00 H new ATOM 0 HB3 GLN A 33 5.551 11.222 -2.138 1.00 25.00 H new ATOM 0 HG2 GLN A 33 4.207 10.112 -3.944 1.00 25.00 H new ATOM 0 HG3 GLN A 33 5.242 8.703 -3.832 1.00 25.00 H new ATOM 0 HE21 GLN A 33 4.773 7.156 -2.381 1.00 25.00 H new ATOM 0 HE22 GLN A 33 3.568 7.311 -1.098 1.00 25.00 H new ATOM 490 N GLN A 34 8.041 13.116 -3.780 1.00 25.00 N ATOM 491 CA GLN A 34 9.190 13.987 -3.505 1.00 25.00 C ATOM 492 C GLN A 34 8.707 15.408 -3.271 1.00 25.00 C ATOM 493 O GLN A 34 7.526 15.686 -3.442 1.00 25.00 O ATOM 494 CB GLN A 34 10.155 13.966 -4.692 1.00 25.00 C ATOM 495 CG GLN A 34 10.816 12.613 -4.939 1.00 25.00 C ATOM 496 CD GLN A 34 11.839 12.669 -6.050 1.00 25.00 C ATOM 497 OE1 GLN A 34 13.026 12.734 -5.803 1.00 25.00 O ATOM 498 NE2 GLN A 34 11.381 12.632 -7.276 1.00 25.00 N ATOM 0 H GLN A 34 7.326 13.544 -4.368 1.00 25.00 H new ATOM 0 HA GLN A 34 9.707 13.626 -2.616 1.00 25.00 H new ATOM 0 HB2 GLN A 34 9.614 14.263 -5.591 1.00 25.00 H new ATOM 0 HB3 GLN A 34 10.932 14.712 -4.527 1.00 25.00 H new ATOM 0 HG2 GLN A 34 11.297 12.273 -4.022 1.00 25.00 H new ATOM 0 HG3 GLN A 34 10.051 11.878 -5.189 1.00 25.00 H new ATOM 0 HE21 GLN A 34 10.376 12.577 -7.444 1.00 25.00 H new ATOM 0 HE22 GLN A 34 12.029 12.658 -8.063 1.00 25.00 H new ATOM 507 N SER A 35 9.605 16.301 -2.877 1.00 25.00 N ATOM 508 CA SER A 35 9.237 17.681 -2.578 1.00 25.00 C ATOM 509 C SER A 35 9.993 18.709 -3.405 1.00 25.00 C ATOM 510 O SER A 35 11.068 18.441 -3.934 1.00 25.00 O ATOM 511 CB SER A 35 9.456 17.955 -1.089 1.00 25.00 C ATOM 512 OG SER A 35 10.820 17.778 -0.746 1.00 25.00 O ATOM 0 H SER A 35 10.597 16.095 -2.756 1.00 25.00 H new ATOM 0 HA SER A 35 8.185 17.788 -2.843 1.00 25.00 H new ATOM 0 HB2 SER A 35 9.144 18.972 -0.851 1.00 25.00 H new ATOM 0 HB3 SER A 35 8.836 17.284 -0.495 1.00 25.00 H new ATOM 0 HG SER A 35 10.943 17.959 0.209 1.00 25.00 H new ATOM 518 N CYS A 36 9.411 19.899 -3.480 1.00 25.00 N ATOM 519 CA CYS A 36 9.996 21.046 -4.173 1.00 25.00 C ATOM 520 C CYS A 36 10.065 22.212 -3.162 1.00 25.00 C ATOM 521 O CYS A 36 9.236 23.116 -3.191 1.00 25.00 O ATOM 522 CB CYS A 36 9.120 21.411 -5.384 1.00 25.00 C ATOM 523 SG CYS A 36 9.946 21.157 -6.988 1.00 25.00 S ATOM 0 H CYS A 36 8.506 20.100 -3.056 1.00 25.00 H new ATOM 0 HA CYS A 36 10.997 20.821 -4.542 1.00 25.00 H new ATOM 0 HB2 CYS A 36 8.209 20.813 -5.356 1.00 25.00 H new ATOM 0 HB3 CYS A 36 8.819 22.455 -5.302 1.00 25.00 H new ATOM 528 N PRO A 37 10.982 22.136 -2.174 1.00 25.00 N ATOM 529 CA PRO A 37 10.886 23.147 -1.111 1.00 25.00 C ATOM 530 C PRO A 37 11.528 24.521 -1.373 1.00 25.00 C ATOM 531 O PRO A 37 10.863 25.545 -1.272 1.00 25.00 O ATOM 532 CB PRO A 37 11.565 22.448 0.069 1.00 25.00 C ATOM 533 CG PRO A 37 12.606 21.564 -0.561 1.00 25.00 C ATOM 534 CD PRO A 37 12.030 21.131 -1.892 1.00 25.00 C ATOM 0 HA PRO A 37 9.843 23.431 -0.973 1.00 25.00 H new ATOM 0 HB2 PRO A 37 12.017 23.169 0.750 1.00 25.00 H new ATOM 0 HB3 PRO A 37 10.850 21.866 0.650 1.00 25.00 H new ATOM 0 HG2 PRO A 37 13.544 22.101 -0.698 1.00 25.00 H new ATOM 0 HG3 PRO A 37 12.821 20.702 0.071 1.00 25.00 H new ATOM 0 HD2 PRO A 37 12.792 21.120 -2.672 1.00 25.00 H new ATOM 0 HD3 PRO A 37 11.614 20.125 -1.838 1.00 25.00 H new ATOM 542 N THR A 38 12.830 24.566 -1.600 1.00 25.00 N ATOM 543 CA THR A 38 13.542 25.825 -1.694 1.00 25.00 C ATOM 544 C THR A 38 13.416 26.502 -3.040 1.00 25.00 C ATOM 545 O THR A 38 14.007 26.059 -4.017 1.00 25.00 O ATOM 546 CB THR A 38 15.017 25.565 -1.445 1.00 25.00 C ATOM 547 OG1 THR A 38 15.350 24.281 -1.978 1.00 25.00 O ATOM 548 CG2 THR A 38 15.308 25.559 0.038 1.00 25.00 C ATOM 0 H THR A 38 13.416 23.740 -1.723 1.00 25.00 H new ATOM 0 HA THR A 38 13.097 26.489 -0.953 1.00 25.00 H new ATOM 0 HB THR A 38 15.603 26.350 -1.922 1.00 25.00 H new ATOM 0 HG1 THR A 38 15.069 24.233 -2.916 1.00 25.00 H new ATOM 0 HG21 THR A 38 16.369 25.371 0.200 1.00 25.00 H new ATOM 0 HG22 THR A 38 15.041 26.526 0.465 1.00 25.00 H new ATOM 0 HG23 THR A 38 14.723 24.776 0.520 1.00 25.00 H new ATOM 556 N GLY A 39 12.711 27.622 -3.076 1.00 25.00 N ATOM 557 CA GLY A 39 12.670 28.436 -4.282 1.00 25.00 C ATOM 558 C GLY A 39 11.853 27.827 -5.403 1.00 25.00 C ATOM 559 O GLY A 39 12.035 28.198 -6.552 1.00 25.00 O ATOM 0 H GLY A 39 12.165 27.985 -2.295 1.00 25.00 H new ATOM 0 HA2 GLY A 39 12.258 29.414 -4.035 1.00 25.00 H new ATOM 0 HA3 GLY A 39 13.689 28.599 -4.634 1.00 25.00 H new ATOM 563 N LEU A 40 11.040 26.827 -5.101 1.00 25.00 N ATOM 564 CA LEU A 40 10.351 26.051 -6.130 1.00 25.00 C ATOM 565 C LEU A 40 8.841 26.030 -5.922 1.00 25.00 C ATOM 566 O LEU A 40 8.367 26.107 -4.794 1.00 25.00 O ATOM 567 CB LEU A 40 10.892 24.622 -6.091 1.00 25.00 C ATOM 568 CG LEU A 40 12.354 24.431 -6.527 1.00 25.00 C ATOM 569 CD1 LEU A 40 12.962 23.215 -5.828 1.00 25.00 C ATOM 570 CD2 LEU A 40 12.447 24.266 -8.042 1.00 25.00 C ATOM 0 H LEU A 40 10.838 26.529 -4.147 1.00 25.00 H new ATOM 0 HA LEU A 40 10.536 26.518 -7.098 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.787 24.245 -5.074 1.00 25.00 H new ATOM 0 HB3 LEU A 40 10.262 24.001 -6.728 1.00 25.00 H new ATOM 0 HG LEU A 40 12.916 25.320 -6.240 1.00 25.00 H new ATOM 0 HD11 LEU A 40 13.997 23.092 -6.146 1.00 25.00 H new ATOM 0 HD12 LEU A 40 12.929 23.362 -4.748 1.00 25.00 H new ATOM 0 HD13 LEU A 40 12.394 22.323 -6.090 1.00 25.00 H new ATOM 0 HD21 LEU A 40 13.490 24.132 -8.330 1.00 25.00 H new ATOM 0 HD22 LEU A 40 11.871 23.393 -8.349 1.00 25.00 H new ATOM 0 HD23 LEU A 40 12.047 25.155 -8.530 1.00 25.00 H new ATOM 582 N VAL A 41 8.097 25.935 -7.020 1.00 25.00 N ATOM 583 CA VAL A 41 6.627 25.888 -6.986 1.00 25.00 C ATOM 584 C VAL A 41 6.114 24.859 -8.004 1.00 25.00 C ATOM 585 O VAL A 41 6.736 24.640 -9.038 1.00 25.00 O ATOM 586 CB VAL A 41 5.992 27.291 -7.311 1.00 25.00 C ATOM 587 CG1 VAL A 41 6.266 28.288 -6.174 1.00 25.00 C ATOM 588 CG2 VAL A 41 6.532 27.861 -8.639 1.00 25.00 C ATOM 0 H VAL A 41 8.489 25.888 -7.960 1.00 25.00 H new ATOM 0 HA VAL A 41 6.331 25.602 -5.977 1.00 25.00 H new ATOM 0 HB VAL A 41 4.916 27.145 -7.410 1.00 25.00 H new ATOM 0 HG11 VAL A 41 5.818 29.251 -6.419 1.00 25.00 H new ATOM 0 HG12 VAL A 41 5.832 27.912 -5.248 1.00 25.00 H new ATOM 0 HG13 VAL A 41 7.342 28.409 -6.048 1.00 25.00 H new ATOM 0 HG21 VAL A 41 6.073 28.830 -8.832 1.00 25.00 H new ATOM 0 HG22 VAL A 41 7.613 27.979 -8.571 1.00 25.00 H new ATOM 0 HG23 VAL A 41 6.292 27.177 -9.453 1.00 25.00 H new ATOM 598 N PHE A 42 4.985 24.224 -7.715 1.00 25.00 N ATOM 599 CA PHE A 42 4.403 23.241 -8.636 1.00 25.00 C ATOM 600 C PHE A 42 3.383 23.919 -9.547 1.00 25.00 C ATOM 601 O PHE A 42 2.491 24.618 -9.075 1.00 25.00 O ATOM 602 CB PHE A 42 3.718 22.104 -7.861 1.00 25.00 C ATOM 603 CG PHE A 42 2.905 21.173 -8.740 1.00 25.00 C ATOM 604 CD1 PHE A 42 3.465 20.606 -9.900 1.00 25.00 C ATOM 605 CD2 PHE A 42 1.563 20.884 -8.424 1.00 25.00 C ATOM 606 CE1 PHE A 42 2.691 19.775 -10.748 1.00 25.00 C ATOM 607 CE2 PHE A 42 0.787 20.029 -9.260 1.00 25.00 C ATOM 608 CZ PHE A 42 1.360 19.480 -10.424 1.00 25.00 C ATOM 0 H PHE A 42 4.453 24.367 -6.857 1.00 25.00 H new ATOM 0 HA PHE A 42 5.209 22.820 -9.237 1.00 25.00 H new ATOM 0 HB2 PHE A 42 4.478 21.524 -7.337 1.00 25.00 H new ATOM 0 HB3 PHE A 42 3.066 22.535 -7.102 1.00 25.00 H new ATOM 0 HD1 PHE A 42 4.497 20.807 -10.147 1.00 25.00 H new ATOM 0 HD2 PHE A 42 1.118 21.315 -7.539 1.00 25.00 H new ATOM 0 HE1 PHE A 42 3.129 19.368 -11.647 1.00 25.00 H new ATOM 0 HE2 PHE A 42 -0.237 19.803 -9.002 1.00 25.00 H new ATOM 0 HZ PHE A 42 0.776 18.835 -11.064 1.00 25.00 H new ATOM 618 N SER A 43 3.492 23.667 -10.843 1.00 25.00 N ATOM 619 CA SER A 43 2.536 24.179 -11.819 1.00 25.00 C ATOM 620 C SER A 43 1.819 23.001 -12.461 1.00 25.00 C ATOM 621 O SER A 43 2.408 22.247 -13.231 1.00 25.00 O ATOM 622 CB SER A 43 3.255 25.002 -12.884 1.00 25.00 C ATOM 623 OG SER A 43 2.346 25.416 -13.890 1.00 25.00 O ATOM 0 H SER A 43 4.241 23.105 -11.248 1.00 25.00 H new ATOM 0 HA SER A 43 1.813 24.826 -11.321 1.00 25.00 H new ATOM 0 HB2 SER A 43 3.720 25.874 -12.425 1.00 25.00 H new ATOM 0 HB3 SER A 43 4.055 24.411 -13.330 1.00 25.00 H new ATOM 0 HG SER A 43 2.823 25.944 -14.564 1.00 25.00 H new ATOM 629 N ASN A 44 0.545 22.832 -12.137 1.00 25.00 N ATOM 630 CA ASN A 44 -0.235 21.706 -12.661 1.00 25.00 C ATOM 631 C ASN A 44 -0.430 21.788 -14.173 1.00 25.00 C ATOM 632 O ASN A 44 -0.549 20.767 -14.834 1.00 25.00 O ATOM 633 CB ASN A 44 -1.603 21.642 -11.977 1.00 25.00 C ATOM 634 CG ASN A 44 -2.403 20.423 -12.395 1.00 25.00 C ATOM 635 OD1 ASN A 44 -1.931 19.291 -12.337 1.00 25.00 O ATOM 636 ND2 ASN A 44 -3.621 20.647 -12.809 1.00 25.00 N ATOM 0 H ASN A 44 0.026 23.454 -11.517 1.00 25.00 H new ATOM 0 HA ASN A 44 0.333 20.801 -12.445 1.00 25.00 H new ATOM 0 HB2 ASN A 44 -1.465 21.629 -10.896 1.00 25.00 H new ATOM 0 HB3 ASN A 44 -2.168 22.543 -12.216 1.00 25.00 H new ATOM 0 HD21 ASN A 44 -4.213 19.868 -13.097 1.00 25.00 H new ATOM 0 HD22 ASN A 44 -3.980 21.601 -12.844 1.00 25.00 H new ATOM 643 N SER A 45 -0.436 22.997 -14.722 1.00 25.00 N ATOM 644 CA SER A 45 -0.577 23.172 -16.171 1.00 25.00 C ATOM 645 C SER A 45 0.686 22.710 -16.890 1.00 25.00 C ATOM 646 O SER A 45 0.617 22.149 -17.975 1.00 25.00 O ATOM 647 CB SER A 45 -0.849 24.639 -16.490 1.00 25.00 C ATOM 648 OG SER A 45 0.049 25.472 -15.777 1.00 25.00 O ATOM 0 H SER A 45 -0.346 23.866 -14.196 1.00 25.00 H new ATOM 0 HA SER A 45 -1.415 22.566 -16.516 1.00 25.00 H new ATOM 0 HB2 SER A 45 -0.743 24.811 -17.561 1.00 25.00 H new ATOM 0 HB3 SER A 45 -1.876 24.891 -16.227 1.00 25.00 H new ATOM 0 HG SER A 45 -0.135 26.410 -15.992 1.00 25.00 H new ATOM 654 N CYS A 46 1.836 22.917 -16.259 1.00 25.00 N ATOM 655 CA CYS A 46 3.113 22.454 -16.810 1.00 25.00 C ATOM 656 C CYS A 46 3.281 20.965 -16.533 1.00 25.00 C ATOM 657 O CYS A 46 4.100 20.293 -17.156 1.00 25.00 O ATOM 658 CB CYS A 46 4.266 23.209 -16.143 1.00 25.00 C ATOM 659 SG CYS A 46 5.921 22.755 -16.765 1.00 25.00 S ATOM 0 H CYS A 46 1.915 23.402 -15.365 1.00 25.00 H new ATOM 0 HA CYS A 46 3.122 22.636 -17.885 1.00 25.00 H new ATOM 0 HB2 CYS A 46 4.117 24.279 -16.289 1.00 25.00 H new ATOM 0 HB3 CYS A 46 4.232 23.026 -15.069 1.00 25.00 H new ATOM 664 N LYS A 47 2.556 20.488 -15.522 1.00 25.00 N ATOM 665 CA LYS A 47 2.705 19.129 -14.983 1.00 25.00 C ATOM 666 C LYS A 47 4.138 18.960 -14.493 1.00 25.00 C ATOM 667 O LYS A 47 4.699 17.865 -14.496 1.00 25.00 O ATOM 668 CB LYS A 47 2.325 18.082 -16.054 1.00 25.00 C ATOM 669 CG LYS A 47 1.514 16.906 -15.531 1.00 25.00 C ATOM 670 CD LYS A 47 0.133 17.361 -15.061 1.00 25.00 C ATOM 671 CE LYS A 47 -0.645 16.224 -14.457 1.00 25.00 C ATOM 672 NZ LYS A 47 -1.920 16.761 -13.899 1.00 25.00 N ATOM 0 H LYS A 47 1.840 21.037 -15.046 1.00 25.00 H new ATOM 0 HA LYS A 47 2.029 18.974 -14.142 1.00 25.00 H new ATOM 0 HB2 LYS A 47 1.756 18.577 -16.841 1.00 25.00 H new ATOM 0 HB3 LYS A 47 3.238 17.702 -16.511 1.00 25.00 H new ATOM 0 HG2 LYS A 47 1.407 16.156 -16.315 1.00 25.00 H new ATOM 0 HG3 LYS A 47 2.045 16.431 -14.706 1.00 25.00 H new ATOM 0 HD2 LYS A 47 0.242 18.159 -14.327 1.00 25.00 H new ATOM 0 HD3 LYS A 47 -0.421 17.776 -15.903 1.00 25.00 H new ATOM 0 HE2 LYS A 47 -0.853 15.465 -15.211 1.00 25.00 H new ATOM 0 HE3 LYS A 47 -0.062 15.742 -13.672 1.00 25.00 H new ATOM 0 HZ1 LYS A 47 -2.337 16.062 -13.251 1.00 25.00 H new ATOM 0 HZ2 LYS A 47 -1.728 17.642 -13.381 1.00 25.00 H new ATOM 0 HZ3 LYS A 47 -2.585 16.954 -14.675 1.00 25.00 H new ATOM 686 N CYS A 48 4.721 20.071 -14.065 1.00 25.00 N ATOM 687 CA CYS A 48 6.116 20.122 -13.664 1.00 25.00 C ATOM 688 C CYS A 48 6.292 21.090 -12.499 1.00 25.00 C ATOM 689 O CYS A 48 5.389 21.869 -12.186 1.00 25.00 O ATOM 690 CB CYS A 48 6.982 20.589 -14.844 1.00 25.00 C ATOM 691 SG CYS A 48 7.002 22.402 -15.080 1.00 25.00 S ATOM 0 H CYS A 48 4.236 20.965 -13.987 1.00 25.00 H new ATOM 0 HA CYS A 48 6.427 19.124 -13.355 1.00 25.00 H new ATOM 0 HB2 CYS A 48 8.004 20.241 -14.691 1.00 25.00 H new ATOM 0 HB3 CYS A 48 6.618 20.118 -15.757 1.00 25.00 H new ATOM 696 N CYS A 49 7.463 21.057 -11.882 1.00 25.00 N ATOM 697 CA CYS A 49 7.807 21.989 -10.815 1.00 25.00 C ATOM 698 C CYS A 49 8.778 22.984 -11.434 1.00 25.00 C ATOM 699 O CYS A 49 9.674 22.582 -12.171 1.00 25.00 O ATOM 700 CB CYS A 49 8.465 21.249 -9.647 1.00 25.00 C ATOM 701 SG CYS A 49 8.884 22.337 -8.255 1.00 25.00 S ATOM 0 H CYS A 49 8.200 20.387 -12.104 1.00 25.00 H new ATOM 0 HA CYS A 49 6.923 22.487 -10.416 1.00 25.00 H new ATOM 0 HB2 CYS A 49 7.793 20.465 -9.297 1.00 25.00 H new ATOM 0 HB3 CYS A 49 9.371 20.758 -10.001 1.00 25.00 H new ATOM 706 N THR A 50 8.577 24.265 -11.175 1.00 25.00 N ATOM 707 CA THR A 50 9.401 25.314 -11.765 1.00 25.00 C ATOM 708 C THR A 50 10.069 26.124 -10.675 1.00 25.00 C ATOM 709 O THR A 50 9.606 26.153 -9.533 1.00 25.00 O ATOM 710 CB THR A 50 8.544 26.287 -12.616 1.00 25.00 C ATOM 711 OG1 THR A 50 7.493 26.826 -11.811 1.00 25.00 O ATOM 712 CG2 THR A 50 7.908 25.577 -13.794 1.00 25.00 C ATOM 0 H THR A 50 7.844 24.609 -10.555 1.00 25.00 H new ATOM 0 HA THR A 50 10.143 24.827 -12.397 1.00 25.00 H new ATOM 0 HB THR A 50 9.203 27.074 -12.982 1.00 25.00 H new ATOM 0 HG1 THR A 50 6.953 27.442 -12.348 1.00 25.00 H new ATOM 0 HG21 THR A 50 7.314 26.287 -14.370 1.00 25.00 H new ATOM 0 HG22 THR A 50 8.687 25.157 -14.429 1.00 25.00 H new ATOM 0 HG23 THR A 50 7.264 24.776 -13.431 1.00 25.00 H new ATOM 720 N TRP A 51 11.135 26.816 -11.037 1.00 25.00 N ATOM 721 CA TRP A 51 11.800 27.713 -10.111 1.00 25.00 C ATOM 722 C TRP A 51 10.893 28.931 -9.948 1.00 25.00 C ATOM 723 O TRP A 51 10.296 29.407 -10.916 1.00 25.00 O ATOM 724 CB TRP A 51 13.174 28.106 -10.656 1.00 25.00 C ATOM 725 CG TRP A 51 14.065 28.699 -9.612 1.00 25.00 C ATOM 726 CD1 TRP A 51 14.590 28.070 -8.530 1.00 25.00 C ATOM 727 CD2 TRP A 51 14.562 30.051 -9.546 1.00 25.00 C ATOM 728 NE1 TRP A 51 15.371 28.905 -7.789 1.00 25.00 N ATOM 729 CE2 TRP A 51 15.387 30.137 -8.385 1.00 25.00 C ATOM 730 CE3 TRP A 51 14.399 31.198 -10.352 1.00 25.00 C ATOM 731 CZ2 TRP A 51 16.049 31.324 -8.018 1.00 25.00 C ATOM 732 CZ3 TRP A 51 15.062 32.395 -9.985 1.00 25.00 C ATOM 733 CH2 TRP A 51 15.882 32.442 -8.820 1.00 25.00 C ATOM 0 H TRP A 51 11.557 26.774 -11.964 1.00 25.00 H new ATOM 0 HA TRP A 51 11.968 27.238 -9.144 1.00 25.00 H new ATOM 0 HB2 TRP A 51 13.656 27.226 -11.081 1.00 25.00 H new ATOM 0 HB3 TRP A 51 13.046 28.822 -11.467 1.00 25.00 H new ATOM 0 HD1 TRP A 51 14.410 27.033 -8.286 1.00 25.00 H new ATOM 0 HE1 TRP A 51 15.863 28.653 -6.931 1.00 25.00 H new ATOM 0 HE3 TRP A 51 13.778 31.164 -11.235 1.00 25.00 H new ATOM 0 HZ2 TRP A 51 16.670 31.362 -7.135 1.00 25.00 H new ATOM 0 HZ3 TRP A 51 14.945 33.280 -10.593 1.00 25.00 H new ATOM 0 HH2 TRP A 51 16.381 33.363 -8.558 1.00 25.00 H new