USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 25 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.565 K(o=-0.57,f=-6.3!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0591 USER MOD Single : A 20 SER OG : rot -51:sc= 0.129 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 9.407 4.789 1.128 1.00 0.00 N ATOM 19 CA CYS A 2 8.027 4.364 0.731 1.00 0.00 C ATOM 20 C CYS A 2 7.068 4.462 1.926 1.00 0.00 C ATOM 21 O CYS A 2 7.445 4.884 3.005 1.00 0.00 O ATOM 22 CB CYS A 2 8.168 2.905 0.276 1.00 0.00 C ATOM 23 SG CYS A 2 9.073 1.949 1.524 1.00 0.00 S ATOM 0 HA CYS A 2 7.618 4.999 -0.055 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.182 2.469 0.117 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.694 2.862 -0.678 1.00 0.00 H new ATOM 28 N LEU A 3 5.830 4.070 1.740 1.00 0.00 N ATOM 29 CA LEU A 3 4.840 4.132 2.860 1.00 0.00 C ATOM 30 C LEU A 3 4.795 2.782 3.586 1.00 0.00 C ATOM 31 O LEU A 3 4.418 1.775 3.016 1.00 0.00 O ATOM 32 CB LEU A 3 3.491 4.432 2.196 1.00 0.00 C ATOM 33 CG LEU A 3 3.539 5.799 1.505 1.00 0.00 C ATOM 34 CD1 LEU A 3 2.333 5.943 0.574 1.00 0.00 C ATOM 35 CD2 LEU A 3 3.502 6.910 2.560 1.00 0.00 C ATOM 0 H LEU A 3 5.463 3.709 0.859 1.00 0.00 H new ATOM 0 HA LEU A 3 5.098 4.890 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.254 3.656 1.468 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.698 4.421 2.944 1.00 0.00 H new ATOM 0 HG LEU A 3 4.459 5.879 0.926 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.367 6.915 0.082 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.358 5.155 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.414 5.862 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.536 7.881 2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.583 6.830 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.361 6.810 3.224 1.00 0.00 H new ATOM 47 N GLY A 4 5.186 2.756 4.837 1.00 0.00 N ATOM 48 CA GLY A 4 5.178 1.473 5.606 1.00 0.00 C ATOM 49 C GLY A 4 3.737 1.024 5.875 1.00 0.00 C ATOM 50 O GLY A 4 2.789 1.615 5.393 1.00 0.00 O ATOM 0 H GLY A 4 5.511 3.570 5.359 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.708 0.702 5.046 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.708 1.603 6.550 1.00 0.00 H new ATOM 54 N PHE A 5 3.568 -0.024 6.645 1.00 0.00 N ATOM 55 CA PHE A 5 2.190 -0.520 6.951 1.00 0.00 C ATOM 56 C PHE A 5 1.441 0.499 7.818 1.00 0.00 C ATOM 57 O PHE A 5 2.018 1.135 8.682 1.00 0.00 O ATOM 58 CB PHE A 5 2.392 -1.832 7.715 1.00 0.00 C ATOM 59 CG PHE A 5 1.190 -2.727 7.513 1.00 0.00 C ATOM 60 CD1 PHE A 5 1.132 -3.582 6.407 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.135 -2.701 8.434 1.00 0.00 C ATOM 62 CE1 PHE A 5 0.021 -4.412 6.220 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.977 -3.531 8.247 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.034 -4.386 7.140 1.00 0.00 C ATOM 0 H PHE A 5 4.325 -0.557 7.074 1.00 0.00 H new ATOM 0 HA PHE A 5 1.597 -0.666 6.048 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.294 -2.333 7.365 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.532 -1.628 8.777 1.00 0.00 H new ATOM 0 HD1 PHE A 5 1.945 -3.601 5.697 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.179 -2.041 9.288 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.023 -5.072 5.366 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.791 -3.512 8.957 1.00 0.00 H new ATOM 0 HZ PHE A 5 -1.892 -5.026 6.996 1.00 0.00 H new ATOM 74 N GLY A 6 0.163 0.661 7.588 1.00 0.00 N ATOM 75 CA GLY A 6 -0.628 1.643 8.389 1.00 0.00 C ATOM 76 C GLY A 6 -0.376 3.061 7.863 1.00 0.00 C ATOM 77 O GLY A 6 -0.357 4.014 8.619 1.00 0.00 O ATOM 0 H GLY A 6 -0.367 0.155 6.879 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.690 1.405 8.328 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.347 1.579 9.440 1.00 0.00 H new ATOM 81 N LYS A 7 -0.184 3.207 6.572 1.00 0.00 N ATOM 82 CA LYS A 7 0.065 4.561 5.990 1.00 0.00 C ATOM 83 C LYS A 7 -0.913 4.820 4.842 1.00 0.00 C ATOM 84 O LYS A 7 -1.030 4.025 3.929 1.00 0.00 O ATOM 85 CB LYS A 7 1.505 4.516 5.467 1.00 0.00 C ATOM 86 CG LYS A 7 2.483 4.693 6.632 1.00 0.00 C ATOM 87 CD LYS A 7 2.949 6.150 6.692 1.00 0.00 C ATOM 88 CE LYS A 7 3.606 6.421 8.049 1.00 0.00 C ATOM 89 NZ LYS A 7 4.129 7.814 7.958 1.00 0.00 N ATOM 0 H LYS A 7 -0.190 2.443 5.897 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.074 5.358 6.720 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.690 3.566 4.965 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.658 5.302 4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.002 4.415 7.570 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.340 4.031 6.505 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.656 6.350 5.887 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.102 6.820 6.546 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.886 6.323 8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.409 5.711 8.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.593 8.070 8.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.817 7.876 7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 3.342 8.469 7.777 1.00 0.00 H new ATOM 103 N GLY A 8 -1.617 5.925 4.882 1.00 0.00 N ATOM 104 CA GLY A 8 -2.593 6.238 3.796 1.00 0.00 C ATOM 105 C GLY A 8 -1.865 6.326 2.450 1.00 0.00 C ATOM 106 O GLY A 8 -0.877 7.023 2.314 1.00 0.00 O ATOM 0 H GLY A 8 -1.556 6.624 5.622 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.363 5.467 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.097 7.181 4.009 1.00 0.00 H new ATOM 110 N CYS A 9 -2.350 5.621 1.458 1.00 0.00 N ATOM 111 CA CYS A 9 -1.696 5.652 0.115 1.00 0.00 C ATOM 112 C CYS A 9 -2.723 5.991 -0.970 1.00 0.00 C ATOM 113 O CYS A 9 -3.903 5.729 -0.828 1.00 0.00 O ATOM 114 CB CYS A 9 -1.146 4.240 -0.096 1.00 0.00 C ATOM 115 SG CYS A 9 -0.484 4.106 -1.775 1.00 0.00 S ATOM 0 H CYS A 9 -3.174 5.023 1.522 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.913 6.408 0.060 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.365 4.028 0.634 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.934 3.503 0.057 1.00 0.00 H new ATOM 120 N ASN A 10 -2.274 6.563 -2.059 1.00 0.00 N ATOM 121 CA ASN A 10 -3.211 6.915 -3.167 1.00 0.00 C ATOM 122 C ASN A 10 -3.487 5.680 -4.036 1.00 0.00 C ATOM 123 O ASN A 10 -2.573 4.955 -4.386 1.00 0.00 O ATOM 124 CB ASN A 10 -2.485 7.992 -3.977 1.00 0.00 C ATOM 125 CG ASN A 10 -3.498 8.770 -4.820 1.00 0.00 C ATOM 126 OD1 ASN A 10 -3.825 8.370 -5.919 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.013 9.872 -4.348 1.00 0.00 N ATOM 0 H ASN A 10 -1.297 6.801 -2.228 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.174 7.267 -2.798 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.956 8.671 -3.307 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.736 7.533 -4.622 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -4.690 10.397 -4.902 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -3.739 10.209 -3.425 1.00 0.00 H new ATOM 134 N PRO A 11 -4.743 5.484 -4.362 1.00 0.00 N ATOM 135 CA PRO A 11 -5.143 4.326 -5.207 1.00 0.00 C ATOM 136 C PRO A 11 -4.651 4.521 -6.649 1.00 0.00 C ATOM 137 O PRO A 11 -4.226 3.583 -7.296 1.00 0.00 O ATOM 138 CB PRO A 11 -6.669 4.337 -5.133 1.00 0.00 C ATOM 139 CG PRO A 11 -7.029 5.751 -4.807 1.00 0.00 C ATOM 140 CD PRO A 11 -5.898 6.311 -3.984 1.00 0.00 C ATOM 0 HA PRO A 11 -4.718 3.380 -4.872 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.112 4.024 -6.078 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.032 3.651 -4.368 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.170 6.334 -5.717 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.967 5.793 -4.254 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.725 7.364 -4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.108 6.241 -2.917 1.00 0.00 H new ATOM 148 N SER A 12 -4.693 5.734 -7.150 1.00 0.00 N ATOM 149 CA SER A 12 -4.213 5.994 -8.544 1.00 0.00 C ATOM 150 C SER A 12 -2.677 6.009 -8.575 1.00 0.00 C ATOM 151 O SER A 12 -2.066 5.647 -9.562 1.00 0.00 O ATOM 152 CB SER A 12 -4.772 7.369 -8.915 1.00 0.00 C ATOM 153 OG SER A 12 -6.089 7.218 -9.427 1.00 0.00 O ATOM 0 H SER A 12 -5.039 6.555 -6.653 1.00 0.00 H new ATOM 0 HA SER A 12 -4.541 5.225 -9.243 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.782 8.018 -8.040 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.133 7.846 -9.658 1.00 0.00 H new ATOM 0 HG SER A 12 -6.451 8.097 -9.664 1.00 0.00 H new ATOM 159 N ASN A 13 -2.056 6.415 -7.492 1.00 0.00 N ATOM 160 CA ASN A 13 -0.565 6.448 -7.435 1.00 0.00 C ATOM 161 C ASN A 13 -0.082 5.502 -6.329 1.00 0.00 C ATOM 162 O ASN A 13 0.373 5.928 -5.283 1.00 0.00 O ATOM 163 CB ASN A 13 -0.206 7.903 -7.109 1.00 0.00 C ATOM 164 CG ASN A 13 -0.248 8.743 -8.388 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.296 9.216 -8.782 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.853 8.950 -9.058 1.00 0.00 N ATOM 0 H ASN A 13 -2.524 6.726 -6.641 1.00 0.00 H new ATOM 0 HA ASN A 13 -0.097 6.126 -8.366 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.905 8.305 -6.375 1.00 0.00 H new ATOM 0 HB3 ASN A 13 0.787 7.952 -6.663 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.833 9.508 -9.911 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.733 8.553 -8.728 1.00 0.00 H new ATOM 173 N ASP A 14 -0.194 4.217 -6.556 1.00 0.00 N ATOM 174 CA ASP A 14 0.241 3.224 -5.524 1.00 0.00 C ATOM 175 C ASP A 14 1.753 3.321 -5.295 1.00 0.00 C ATOM 176 O ASP A 14 2.539 3.209 -6.217 1.00 0.00 O ATOM 177 CB ASP A 14 -0.129 1.852 -6.099 1.00 0.00 C ATOM 178 CG ASP A 14 -1.639 1.781 -6.353 1.00 0.00 C ATOM 179 OD1 ASP A 14 -2.388 1.827 -5.390 1.00 0.00 O ATOM 180 OD2 ASP A 14 -2.021 1.682 -7.507 1.00 0.00 O ATOM 0 H ASP A 14 -0.569 3.811 -7.413 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.238 3.401 -4.561 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.413 1.680 -7.029 1.00 0.00 H new ATOM 0 HB3 ASP A 14 0.169 1.065 -5.406 1.00 0.00 H new ATOM 185 N GLN A 15 2.162 3.535 -4.069 1.00 0.00 N ATOM 186 CA GLN A 15 3.622 3.648 -3.766 1.00 0.00 C ATOM 187 C GLN A 15 3.918 3.143 -2.344 1.00 0.00 C ATOM 188 O GLN A 15 4.709 3.724 -1.621 1.00 0.00 O ATOM 189 CB GLN A 15 3.940 5.144 -3.894 1.00 0.00 C ATOM 190 CG GLN A 15 3.028 5.956 -2.966 1.00 0.00 C ATOM 191 CD GLN A 15 3.690 7.297 -2.645 1.00 0.00 C ATOM 192 OE1 GLN A 15 3.398 8.296 -3.271 1.00 0.00 O ATOM 193 NE2 GLN A 15 4.578 7.363 -1.689 1.00 0.00 N ATOM 0 H GLN A 15 1.546 3.637 -3.263 1.00 0.00 H new ATOM 0 HA GLN A 15 4.231 3.045 -4.440 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.984 5.325 -3.640 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.802 5.466 -4.926 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.061 6.120 -3.442 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.841 5.402 -2.046 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.824 6.525 -1.163 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.025 8.253 -1.469 1.00 0.00 H new ATOM 202 N CYS A 16 3.298 2.058 -1.941 1.00 0.00 N ATOM 203 CA CYS A 16 3.552 1.511 -0.571 1.00 0.00 C ATOM 204 C CYS A 16 4.967 0.922 -0.495 1.00 0.00 C ATOM 205 O CYS A 16 5.672 0.850 -1.486 1.00 0.00 O ATOM 206 CB CYS A 16 2.503 0.412 -0.370 1.00 0.00 C ATOM 207 SG CYS A 16 0.915 1.155 0.085 1.00 0.00 S ATOM 0 H CYS A 16 2.629 1.530 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 16 3.481 2.281 0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.393 -0.171 -1.285 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.829 -0.277 0.409 1.00 0.00 H new ATOM 212 N CYS A 17 5.388 0.502 0.671 1.00 0.00 N ATOM 213 CA CYS A 17 6.759 -0.083 0.806 1.00 0.00 C ATOM 214 C CYS A 17 6.802 -1.481 0.182 1.00 0.00 C ATOM 215 O CYS A 17 5.872 -2.257 0.308 1.00 0.00 O ATOM 216 CB CYS A 17 7.027 -0.152 2.312 1.00 0.00 C ATOM 217 SG CYS A 17 7.668 1.443 2.887 1.00 0.00 S ATOM 0 H CYS A 17 4.845 0.538 1.533 1.00 0.00 H new ATOM 0 HA CYS A 17 7.512 0.516 0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.109 -0.400 2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.745 -0.943 2.528 1.00 0.00 H new ATOM 222 N LYS A 18 7.877 -1.802 -0.495 1.00 0.00 N ATOM 223 CA LYS A 18 7.991 -3.147 -1.140 1.00 0.00 C ATOM 224 C LYS A 18 8.623 -4.174 -0.183 1.00 0.00 C ATOM 225 O LYS A 18 9.012 -5.250 -0.598 1.00 0.00 O ATOM 226 CB LYS A 18 8.888 -2.923 -2.360 1.00 0.00 C ATOM 227 CG LYS A 18 8.607 -4.002 -3.408 1.00 0.00 C ATOM 228 CD LYS A 18 9.213 -3.586 -4.750 1.00 0.00 C ATOM 229 CE LYS A 18 9.209 -4.783 -5.708 1.00 0.00 C ATOM 230 NZ LYS A 18 10.538 -5.436 -5.524 1.00 0.00 N ATOM 0 H LYS A 18 8.682 -1.190 -0.629 1.00 0.00 H new ATOM 0 HA LYS A 18 7.015 -3.548 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.705 -1.935 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.937 -2.954 -2.064 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.029 -4.954 -3.086 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.532 -4.150 -3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.642 -2.762 -5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.232 -3.227 -4.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.397 -5.471 -5.475 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.068 -4.461 -6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.607 -6.264 -6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.292 -4.760 -5.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.642 -5.739 -4.535 1.00 0.00 H new ATOM 244 N SER A 19 8.719 -3.862 1.091 1.00 0.00 N ATOM 245 CA SER A 19 9.315 -4.836 2.060 1.00 0.00 C ATOM 246 C SER A 19 8.466 -6.114 2.102 1.00 0.00 C ATOM 247 O SER A 19 8.986 -7.213 2.133 1.00 0.00 O ATOM 248 CB SER A 19 9.294 -4.125 3.418 1.00 0.00 C ATOM 249 OG SER A 19 7.959 -3.758 3.745 1.00 0.00 O ATOM 0 H SER A 19 8.411 -2.979 1.498 1.00 0.00 H new ATOM 0 HA SER A 19 10.326 -5.131 1.781 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.701 -4.780 4.189 1.00 0.00 H new ATOM 0 HB3 SER A 19 9.928 -3.239 3.385 1.00 0.00 H new ATOM 0 HG SER A 19 7.948 -3.305 4.614 1.00 0.00 H new ATOM 255 N SER A 20 7.162 -5.972 2.089 1.00 0.00 N ATOM 256 CA SER A 20 6.264 -7.166 2.112 1.00 0.00 C ATOM 257 C SER A 20 5.201 -7.045 1.008 1.00 0.00 C ATOM 258 O SER A 20 4.085 -7.507 1.161 1.00 0.00 O ATOM 259 CB SER A 20 5.613 -7.144 3.498 1.00 0.00 C ATOM 260 OG SER A 20 5.015 -8.408 3.757 1.00 0.00 O ATOM 0 H SER A 20 6.680 -5.073 2.063 1.00 0.00 H new ATOM 0 HA SER A 20 6.802 -8.097 1.933 1.00 0.00 H new ATOM 0 HB2 SER A 20 6.360 -6.919 4.260 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.861 -6.356 3.547 1.00 0.00 H new ATOM 0 HG SER A 20 4.441 -8.659 3.003 1.00 0.00 H new ATOM 266 N ASN A 21 5.544 -6.423 -0.104 1.00 0.00 N ATOM 267 CA ASN A 21 4.568 -6.256 -1.230 1.00 0.00 C ATOM 268 C ASN A 21 3.251 -5.653 -0.714 1.00 0.00 C ATOM 269 O ASN A 21 2.220 -6.301 -0.704 1.00 0.00 O ATOM 270 CB ASN A 21 4.350 -7.669 -1.788 1.00 0.00 C ATOM 271 CG ASN A 21 4.254 -7.605 -3.314 1.00 0.00 C ATOM 272 OD1 ASN A 21 3.182 -7.435 -3.860 1.00 0.00 O ATOM 273 ND2 ASN A 21 5.338 -7.734 -4.032 1.00 0.00 N ATOM 0 H ASN A 21 6.466 -6.023 -0.277 1.00 0.00 H new ATOM 0 HA ASN A 21 4.937 -5.576 -1.998 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.173 -8.320 -1.492 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.438 -8.099 -1.373 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.284 -7.692 -5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.239 -7.877 -3.575 1.00 0.00 H new ATOM 280 N LEU A 22 3.284 -4.418 -0.279 1.00 0.00 N ATOM 281 CA LEU A 22 2.042 -3.771 0.246 1.00 0.00 C ATOM 282 C LEU A 22 1.280 -3.065 -0.880 1.00 0.00 C ATOM 283 O LEU A 22 1.866 -2.562 -1.821 1.00 0.00 O ATOM 284 CB LEU A 22 2.522 -2.754 1.285 1.00 0.00 C ATOM 285 CG LEU A 22 3.122 -3.486 2.490 1.00 0.00 C ATOM 286 CD1 LEU A 22 3.749 -2.467 3.443 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.021 -4.259 3.221 1.00 0.00 C ATOM 0 H LEU A 22 4.117 -3.830 -0.265 1.00 0.00 H new ATOM 0 HA LEU A 22 1.359 -4.503 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.266 -2.092 0.842 1.00 0.00 H new ATOM 0 HB3 LEU A 22 1.689 -2.128 1.606 1.00 0.00 H new ATOM 0 HG LEU A 22 3.887 -4.183 2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.176 -2.986 4.301 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.534 -1.918 2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.984 -1.770 3.785 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.449 -4.779 4.078 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.255 -3.564 3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.574 -4.985 2.542 1.00 0.00 H new ATOM 299 N VAL A 23 -0.025 -3.025 -0.780 1.00 0.00 N ATOM 300 CA VAL A 23 -0.851 -2.350 -1.831 1.00 0.00 C ATOM 301 C VAL A 23 -1.740 -1.276 -1.190 1.00 0.00 C ATOM 302 O VAL A 23 -2.057 -1.342 -0.016 1.00 0.00 O ATOM 303 CB VAL A 23 -1.710 -3.461 -2.459 1.00 0.00 C ATOM 304 CG1 VAL A 23 -0.807 -4.475 -3.168 1.00 0.00 C ATOM 305 CG2 VAL A 23 -2.523 -4.180 -1.372 1.00 0.00 C ATOM 0 H VAL A 23 -0.558 -3.433 -0.012 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.234 -1.852 -2.579 1.00 0.00 H new ATOM 0 HB VAL A 23 -2.393 -3.011 -3.180 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.420 -5.260 -3.611 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -0.240 -3.972 -3.951 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.118 -4.916 -2.447 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.127 -4.964 -1.828 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.844 -4.623 -0.643 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.175 -3.464 -0.872 1.00 0.00 H new ATOM 315 N CYS A 24 -2.148 -0.290 -1.950 1.00 0.00 N ATOM 316 CA CYS A 24 -3.020 0.784 -1.383 1.00 0.00 C ATOM 317 C CYS A 24 -4.491 0.392 -1.549 1.00 0.00 C ATOM 318 O CYS A 24 -5.002 0.319 -2.652 1.00 0.00 O ATOM 319 CB CYS A 24 -2.688 2.049 -2.184 1.00 0.00 C ATOM 320 SG CYS A 24 -0.888 2.209 -2.337 1.00 0.00 S ATOM 0 H CYS A 24 -1.915 -0.183 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.850 0.942 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.145 1.998 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.101 2.927 -1.687 1.00 0.00 H new ATOM 325 N SER A 25 -5.170 0.125 -0.459 1.00 0.00 N ATOM 326 CA SER A 25 -6.609 -0.279 -0.541 1.00 0.00 C ATOM 327 C SER A 25 -7.467 0.866 -1.096 1.00 0.00 C ATOM 328 O SER A 25 -7.014 1.987 -1.233 1.00 0.00 O ATOM 329 CB SER A 25 -7.017 -0.605 0.897 1.00 0.00 C ATOM 330 OG SER A 25 -8.241 -1.330 0.886 1.00 0.00 O ATOM 0 H SER A 25 -4.788 0.170 0.486 1.00 0.00 H new ATOM 0 HA SER A 25 -6.752 -1.128 -1.210 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.238 -1.192 1.384 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.131 0.314 1.472 1.00 0.00 H new ATOM 0 HG SER A 25 -8.504 -1.542 1.806 1.00 0.00 H new ATOM 336 N ARG A 26 -8.704 0.586 -1.418 1.00 0.00 N ATOM 337 CA ARG A 26 -9.603 1.649 -1.965 1.00 0.00 C ATOM 338 C ARG A 26 -10.614 2.108 -0.901 1.00 0.00 C ATOM 339 O ARG A 26 -11.067 3.237 -0.920 1.00 0.00 O ATOM 340 CB ARG A 26 -10.313 1.004 -3.165 1.00 0.00 C ATOM 341 CG ARG A 26 -11.300 -0.071 -2.691 1.00 0.00 C ATOM 342 CD ARG A 26 -11.486 -1.117 -3.795 1.00 0.00 C ATOM 343 NE ARG A 26 -12.573 -0.581 -4.665 1.00 0.00 N ATOM 344 CZ ARG A 26 -13.144 -1.356 -5.549 1.00 0.00 C ATOM 345 NH1 ARG A 26 -14.158 -2.106 -5.202 1.00 0.00 N ATOM 346 NH2 ARG A 26 -12.699 -1.381 -6.779 1.00 0.00 N ATOM 0 H ARG A 26 -9.132 -0.335 -1.326 1.00 0.00 H new ATOM 0 HA ARG A 26 -9.048 2.539 -2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -10.843 1.767 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.577 0.560 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -10.928 -0.547 -1.784 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -12.258 0.385 -2.442 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -10.565 -1.261 -4.360 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -11.758 -2.086 -3.377 1.00 0.00 H new ATOM 0 HE ARG A 26 -12.870 0.390 -4.570 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -14.502 -2.086 -4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -14.604 -2.711 -5.891 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.907 -0.796 -7.047 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -13.144 -1.985 -7.470 1.00 0.00 H new ATOM 360 N ALA A 27 -10.963 1.247 0.028 1.00 0.00 N ATOM 361 CA ALA A 27 -11.937 1.643 1.093 1.00 0.00 C ATOM 362 C ALA A 27 -11.244 2.517 2.141 1.00 0.00 C ATOM 363 O ALA A 27 -11.739 3.564 2.514 1.00 0.00 O ATOM 364 CB ALA A 27 -12.412 0.327 1.715 1.00 0.00 C ATOM 0 H ALA A 27 -10.616 0.290 0.093 1.00 0.00 H new ATOM 0 HA ALA A 27 -12.769 2.223 0.695 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -13.131 0.537 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -12.885 -0.288 0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -11.558 -0.207 2.133 1.00 0.00 H new ATOM 370 N HIS A 28 -10.099 2.094 2.611 1.00 0.00 N ATOM 371 CA HIS A 28 -9.356 2.895 3.634 1.00 0.00 C ATOM 372 C HIS A 28 -8.186 3.659 2.990 1.00 0.00 C ATOM 373 O HIS A 28 -7.592 4.520 3.613 1.00 0.00 O ATOM 374 CB HIS A 28 -8.839 1.869 4.650 1.00 0.00 C ATOM 375 CG HIS A 28 -9.880 1.645 5.716 1.00 0.00 C ATOM 376 ND1 HIS A 28 -9.542 1.367 7.031 1.00 0.00 N ATOM 377 CD2 HIS A 28 -11.253 1.657 5.677 1.00 0.00 C ATOM 378 CE1 HIS A 28 -10.688 1.225 7.723 1.00 0.00 C ATOM 379 NE2 HIS A 28 -11.760 1.391 6.945 1.00 0.00 N ATOM 0 H HIS A 28 -9.644 1.225 2.330 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.994 3.646 4.100 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -8.610 0.929 4.148 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.912 2.224 5.101 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -11.849 1.844 4.796 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.734 1.004 8.779 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -12.740 1.335 7.221 1.00 0.00 H new ATOM 387 N ARG A 29 -7.853 3.353 1.750 1.00 0.00 N ATOM 388 CA ARG A 29 -6.724 4.058 1.057 1.00 0.00 C ATOM 389 C ARG A 29 -5.456 4.027 1.920 1.00 0.00 C ATOM 390 O ARG A 29 -4.977 5.049 2.372 1.00 0.00 O ATOM 391 CB ARG A 29 -7.211 5.497 0.845 1.00 0.00 C ATOM 392 CG ARG A 29 -8.123 5.551 -0.385 1.00 0.00 C ATOM 393 CD ARG A 29 -9.362 6.398 -0.074 1.00 0.00 C ATOM 394 NE ARG A 29 -9.300 7.541 -1.029 1.00 0.00 N ATOM 395 CZ ARG A 29 -9.728 8.720 -0.663 1.00 0.00 C ATOM 396 NH1 ARG A 29 -11.001 9.009 -0.751 1.00 0.00 N ATOM 397 NH2 ARG A 29 -8.882 9.609 -0.210 1.00 0.00 N ATOM 0 H ARG A 29 -8.320 2.641 1.189 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.465 3.580 0.112 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -7.750 5.843 1.727 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -6.360 6.164 0.710 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -7.583 5.976 -1.231 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.423 4.543 -0.672 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.277 5.822 -0.208 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.353 6.746 0.959 1.00 0.00 H new ATOM 0 HE ARG A 29 -8.924 7.403 -1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -11.658 8.314 -1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -11.336 9.929 -0.465 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.890 9.381 -0.143 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -9.214 10.530 0.076 1.00 0.00 H new ATOM 411 N TRP A 30 -4.914 2.856 2.148 1.00 0.00 N ATOM 412 CA TRP A 30 -3.674 2.742 2.980 1.00 0.00 C ATOM 413 C TRP A 30 -2.842 1.528 2.543 1.00 0.00 C ATOM 414 O TRP A 30 -3.275 0.721 1.742 1.00 0.00 O ATOM 415 CB TRP A 30 -4.163 2.587 4.429 1.00 0.00 C ATOM 416 CG TRP A 30 -4.736 1.218 4.645 1.00 0.00 C ATOM 417 CD1 TRP A 30 -5.772 0.694 3.957 1.00 0.00 C ATOM 418 CD2 TRP A 30 -4.322 0.201 5.600 1.00 0.00 C ATOM 419 NE1 TRP A 30 -6.023 -0.582 4.426 1.00 0.00 N ATOM 420 CE2 TRP A 30 -5.154 -0.932 5.440 1.00 0.00 C ATOM 421 CE3 TRP A 30 -3.316 0.152 6.578 1.00 0.00 C ATOM 422 CZ2 TRP A 30 -4.993 -2.074 6.225 1.00 0.00 C ATOM 423 CZ3 TRP A 30 -3.149 -0.995 7.370 1.00 0.00 C ATOM 424 CH2 TRP A 30 -3.986 -2.106 7.194 1.00 0.00 C ATOM 0 H TRP A 30 -5.277 1.971 1.793 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.028 3.613 2.871 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.336 2.755 5.118 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -4.918 3.342 4.647 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -6.317 1.191 3.168 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.759 -1.190 4.067 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -2.666 1.002 6.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.641 -2.926 6.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.371 -1.022 8.119 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.853 -2.986 7.806 1.00 0.00 H new ATOM 435 N CYS A 31 -1.653 1.395 3.072 1.00 0.00 N ATOM 436 CA CYS A 31 -0.782 0.237 2.696 1.00 0.00 C ATOM 437 C CYS A 31 -1.195 -1.016 3.477 1.00 0.00 C ATOM 438 O CYS A 31 -1.201 -1.027 4.695 1.00 0.00 O ATOM 439 CB CYS A 31 0.644 0.657 3.070 1.00 0.00 C ATOM 440 SG CYS A 31 1.227 1.935 1.924 1.00 0.00 S ATOM 0 H CYS A 31 -1.245 2.039 3.750 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.865 -0.006 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.666 1.035 4.092 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.308 -0.206 3.035 1.00 0.00 H new ATOM 445 N LYS A 32 -1.538 -2.069 2.780 1.00 0.00 N ATOM 446 CA LYS A 32 -1.953 -3.330 3.466 1.00 0.00 C ATOM 447 C LYS A 32 -1.428 -4.552 2.702 1.00 0.00 C ATOM 448 O LYS A 32 -1.011 -4.451 1.562 1.00 0.00 O ATOM 449 CB LYS A 32 -3.487 -3.303 3.463 1.00 0.00 C ATOM 450 CG LYS A 32 -4.016 -3.376 2.024 1.00 0.00 C ATOM 451 CD LYS A 32 -4.498 -4.799 1.725 1.00 0.00 C ATOM 452 CE LYS A 32 -5.775 -4.745 0.877 1.00 0.00 C ATOM 453 NZ LYS A 32 -6.896 -4.687 1.860 1.00 0.00 N ATOM 0 H LYS A 32 -1.549 -2.110 1.761 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.552 -3.398 4.477 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.874 -4.141 4.043 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -3.843 -2.391 3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.834 -2.668 1.890 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -3.231 -3.092 1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.722 -5.353 1.196 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -4.691 -5.331 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -5.778 -3.872 0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -5.859 -5.622 0.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -7.802 -4.648 1.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -6.873 -5.534 2.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -6.795 -3.838 2.452 1.00 0.00 H new ATOM 467 N TYR A 33 -1.449 -5.706 3.320 1.00 0.00 N ATOM 468 CA TYR A 33 -0.956 -6.937 2.634 1.00 0.00 C ATOM 469 C TYR A 33 -2.042 -8.019 2.642 1.00 0.00 C ATOM 470 O TYR A 33 -2.541 -8.401 3.684 1.00 0.00 O ATOM 471 CB TYR A 33 0.265 -7.386 3.444 1.00 0.00 C ATOM 472 CG TYR A 33 0.953 -8.536 2.740 1.00 0.00 C ATOM 473 CD1 TYR A 33 1.189 -8.478 1.360 1.00 0.00 C ATOM 474 CD2 TYR A 33 1.354 -9.661 3.470 1.00 0.00 C ATOM 475 CE1 TYR A 33 1.825 -9.543 0.712 1.00 0.00 C ATOM 476 CE2 TYR A 33 1.990 -10.726 2.821 1.00 0.00 C ATOM 477 CZ TYR A 33 2.226 -10.668 1.442 1.00 0.00 C ATOM 478 OH TYR A 33 2.853 -11.718 0.803 1.00 0.00 O ATOM 0 H TYR A 33 -1.787 -5.848 4.272 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.702 -6.754 1.590 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.959 -6.554 3.564 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.043 -7.692 4.444 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.880 -7.611 0.796 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.173 -9.707 4.534 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.006 -9.497 -0.352 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.299 -11.594 3.385 1.00 0.00 H new ATOM 0 HH TYR A 33 3.066 -12.418 1.455 1.00 0.00 H new