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 35 ASN : amide:sc= -3.41 K(o=-3.3,f=-11!) USER MOD Set 1.2: A 37 SER OG : rot 106:sc= 0.123 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.948 K(o=-0.95,f=-0.22) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0571 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.723 K(o=-0.72,f=-2.6!) USER MOD Single : A 27 CYS SG : rot -53:sc= -0.13 USER MOD Single : A 30 GLN : amide:sc= -0.316 X(o=-0.32,f=-0.52) USER MOD Single : A 40 GLN : amide:sc= -1.28 X(o=-1.3,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.974 10.286 -10.620 1.00 41.53 N ATOM 79 CA CYS A 7 3.700 11.302 -11.630 1.00 65.24 C ATOM 80 C CYS A 7 2.275 11.172 -12.159 1.00 3.50 C ATOM 81 O CYS A 7 1.463 10.429 -11.609 1.00 12.12 O ATOM 82 CB CYS A 7 4.697 11.184 -12.785 1.00 31.23 C ATOM 83 SG CYS A 7 6.443 11.175 -12.263 1.00 53.33 S ATOM 0 HA CYS A 7 3.808 12.281 -11.164 1.00 65.24 H new ATOM 0 HB2 CYS A 7 4.489 10.268 -13.338 1.00 31.23 H new ATOM 0 HB3 CYS A 7 4.539 12.014 -13.473 1.00 31.23 H new ATOM 88 N SER A 8 1.979 11.902 -13.230 1.00 61.32 N ATOM 89 CA SER A 8 0.651 11.871 -13.832 1.00 12.41 C ATOM 90 C SER A 8 0.598 10.871 -14.982 1.00 31.24 C ATOM 91 O SER A 8 1.540 10.108 -15.200 1.00 32.30 O ATOM 92 CB SER A 8 0.264 13.264 -14.334 1.00 73.02 C ATOM 93 OG SER A 8 -0.624 13.902 -13.433 1.00 11.34 O ATOM 0 H SER A 8 2.640 12.522 -13.698 1.00 61.32 H new ATOM 0 HA SER A 8 -0.060 11.556 -13.068 1.00 12.41 H new ATOM 0 HB2 SER A 8 1.161 13.872 -14.457 1.00 73.02 H new ATOM 0 HB3 SER A 8 -0.204 13.183 -15.315 1.00 73.02 H new ATOM 0 HG SER A 8 -0.855 14.791 -13.775 1.00 11.34 H new ATOM 99 N LEU A 9 -0.511 10.880 -15.715 1.00 4.04 N ATOM 100 CA LEU A 9 -0.688 9.973 -16.844 1.00 31.11 C ATOM 101 C LEU A 9 0.337 10.257 -17.938 1.00 15.40 C ATOM 102 O LEU A 9 1.227 9.449 -18.193 1.00 61.34 O ATOM 103 CB LEU A 9 -2.104 10.103 -17.409 1.00 61.14 C ATOM 104 CG LEU A 9 -3.222 10.284 -16.382 1.00 60.14 C ATOM 105 CD1 LEU A 9 -4.582 10.088 -17.035 1.00 21.34 C ATOM 106 CD2 LEU A 9 -3.041 9.320 -15.221 1.00 31.25 C ATOM 0 H LEU A 9 -1.300 11.505 -15.548 1.00 4.04 H new ATOM 0 HA LEU A 9 -0.537 8.954 -16.487 1.00 31.11 H new ATOM 0 HB2 LEU A 9 -2.125 10.952 -18.092 1.00 61.14 H new ATOM 0 HB3 LEU A 9 -2.321 9.213 -18.000 1.00 61.14 H new ATOM 0 HG LEU A 9 -3.172 11.301 -15.993 1.00 60.14 H new ATOM 0 HD11 LEU A 9 -5.366 10.220 -16.289 1.00 21.34 H new ATOM 0 HD12 LEU A 9 -4.712 10.820 -17.832 1.00 21.34 H new ATOM 0 HD13 LEU A 9 -4.644 9.083 -17.452 1.00 21.34 H new ATOM 0 HD21 LEU A 9 -3.846 9.463 -14.500 1.00 31.25 H new ATOM 0 HD22 LEU A 9 -3.064 8.295 -15.592 1.00 31.25 H new ATOM 0 HD23 LEU A 9 -2.083 9.509 -14.737 1.00 31.25 H new ATOM 118 N GLY A 10 0.204 11.415 -18.579 1.00 74.25 N ATOM 119 CA GLY A 10 1.126 11.787 -19.636 1.00 62.24 C ATOM 120 C GLY A 10 2.348 12.514 -19.111 1.00 12.52 C ATOM 121 O GLY A 10 2.744 13.547 -19.651 1.00 61.14 O ATOM 0 H GLY A 10 -0.525 12.101 -18.385 1.00 74.25 H new ATOM 0 HA2 GLY A 10 1.442 10.891 -20.170 1.00 62.24 H new ATOM 0 HA3 GLY A 10 0.611 12.422 -20.356 1.00 62.24 H new ATOM 125 N TYR A 11 2.944 11.977 -18.052 1.00 10.44 N ATOM 126 CA TYR A 11 4.125 12.586 -17.451 1.00 22.43 C ATOM 127 C TYR A 11 5.081 11.517 -16.928 1.00 21.21 C ATOM 128 O TYR A 11 4.655 10.500 -16.382 1.00 72.30 O ATOM 129 CB TYR A 11 3.719 13.522 -16.312 1.00 12.54 C ATOM 130 CG TYR A 11 2.852 14.678 -16.759 1.00 50.40 C ATOM 131 CD1 TYR A 11 1.487 14.512 -16.958 1.00 61.04 C ATOM 132 CD2 TYR A 11 3.398 15.936 -16.980 1.00 44.22 C ATOM 133 CE1 TYR A 11 0.692 15.565 -17.368 1.00 24.33 C ATOM 134 CE2 TYR A 11 2.611 16.995 -17.387 1.00 51.25 C ATOM 135 CZ TYR A 11 1.259 16.804 -17.581 1.00 13.44 C ATOM 136 OH TYR A 11 0.469 17.856 -17.987 1.00 1.22 O ATOM 0 H TYR A 11 2.629 11.122 -17.593 1.00 10.44 H new ATOM 0 HA TYR A 11 4.637 13.163 -18.221 1.00 22.43 H new ATOM 0 HB2 TYR A 11 3.184 12.949 -15.555 1.00 12.54 H new ATOM 0 HB3 TYR A 11 4.618 13.915 -15.838 1.00 12.54 H new ATOM 0 HD1 TYR A 11 1.040 13.543 -16.789 1.00 61.04 H new ATOM 0 HD2 TYR A 11 4.457 16.088 -16.831 1.00 44.22 H new ATOM 0 HE1 TYR A 11 -0.367 15.419 -17.521 1.00 24.33 H new ATOM 0 HE2 TYR A 11 3.052 17.967 -17.552 1.00 51.25 H new ATOM 0 HH TYR A 11 1.021 18.659 -18.091 1.00 1.22 H new ATOM 146 N PHE A 12 6.377 11.758 -17.099 1.00 71.44 N ATOM 147 CA PHE A 12 7.395 10.817 -16.646 1.00 43.23 C ATOM 148 C PHE A 12 8.466 11.530 -15.826 1.00 64.52 C ATOM 149 O PHE A 12 8.746 12.713 -16.017 1.00 72.12 O ATOM 150 CB PHE A 12 8.038 10.112 -17.844 1.00 14.13 C ATOM 151 CG PHE A 12 8.837 11.032 -18.722 1.00 10.24 C ATOM 152 CD1 PHE A 12 8.204 11.949 -19.546 1.00 32.13 C ATOM 153 CD2 PHE A 12 10.222 10.979 -18.724 1.00 12.24 C ATOM 154 CE1 PHE A 12 8.937 12.795 -20.355 1.00 45.32 C ATOM 155 CE2 PHE A 12 10.960 11.824 -19.532 1.00 30.44 C ATOM 156 CZ PHE A 12 10.317 12.734 -20.347 1.00 33.53 C ATOM 0 H PHE A 12 6.747 12.596 -17.548 1.00 71.44 H new ATOM 0 HA PHE A 12 6.912 10.073 -16.013 1.00 43.23 H new ATOM 0 HB2 PHE A 12 8.687 9.315 -17.481 1.00 14.13 H new ATOM 0 HB3 PHE A 12 7.257 9.641 -18.441 1.00 14.13 H new ATOM 0 HD1 PHE A 12 7.125 12.003 -19.556 1.00 32.13 H new ATOM 0 HD2 PHE A 12 10.730 10.270 -18.087 1.00 12.24 H new ATOM 0 HE1 PHE A 12 8.431 13.504 -20.994 1.00 45.32 H new ATOM 0 HE2 PHE A 12 12.039 11.772 -19.526 1.00 30.44 H new ATOM 0 HZ PHE A 12 10.892 13.397 -20.977 1.00 33.53 H new ATOM 166 N PRO A 13 9.082 10.792 -14.890 1.00 34.22 N ATOM 167 CA PRO A 13 10.132 11.331 -14.021 1.00 72.23 C ATOM 168 C PRO A 13 11.422 11.619 -14.782 1.00 40.42 C ATOM 169 O PRO A 13 11.558 11.260 -15.952 1.00 24.21 O ATOM 170 CB PRO A 13 10.354 10.215 -12.997 1.00 74.10 C ATOM 171 CG PRO A 13 9.924 8.970 -13.695 1.00 32.14 C ATOM 172 CD PRO A 13 8.800 9.374 -14.608 1.00 70.22 C ATOM 0 HA PRO A 13 9.844 12.284 -13.577 1.00 72.23 H new ATOM 0 HB2 PRO A 13 11.399 10.158 -12.694 1.00 74.10 H new ATOM 0 HB3 PRO A 13 9.769 10.385 -12.093 1.00 74.10 H new ATOM 0 HG2 PRO A 13 10.748 8.535 -14.260 1.00 32.14 H new ATOM 0 HG3 PRO A 13 9.594 8.216 -12.980 1.00 32.14 H new ATOM 0 HD2 PRO A 13 8.789 8.777 -15.520 1.00 70.22 H new ATOM 0 HD3 PRO A 13 7.829 9.245 -14.131 1.00 70.22 H new ATOM 180 N CYS A 14 12.366 12.269 -14.110 1.00 44.44 N ATOM 181 CA CYS A 14 13.646 12.606 -14.722 1.00 41.14 C ATOM 182 C CYS A 14 14.758 11.712 -14.184 1.00 64.44 C ATOM 183 O CYS A 14 15.222 10.801 -14.869 1.00 71.34 O ATOM 184 CB CYS A 14 13.988 14.075 -14.463 1.00 51.40 C ATOM 185 SG CYS A 14 13.121 15.245 -15.557 1.00 31.12 S ATOM 0 H CYS A 14 12.269 12.573 -13.141 1.00 44.44 H new ATOM 0 HA CYS A 14 13.560 12.443 -15.796 1.00 41.14 H new ATOM 0 HB2 CYS A 14 13.747 14.316 -13.428 1.00 51.40 H new ATOM 0 HB3 CYS A 14 15.063 14.213 -14.581 1.00 51.40 H new ATOM 190 N GLY A 15 15.182 11.978 -12.953 1.00 22.24 N ATOM 191 CA GLY A 15 16.237 11.188 -12.344 1.00 15.15 C ATOM 192 C GLY A 15 16.169 11.200 -10.829 1.00 11.31 C ATOM 193 O GLY A 15 15.176 10.772 -10.242 1.00 71.44 O ATOM 0 H GLY A 15 14.814 12.727 -12.366 1.00 22.24 H new ATOM 0 HA2 GLY A 15 16.168 10.160 -12.700 1.00 15.15 H new ATOM 0 HA3 GLY A 15 17.205 11.572 -12.664 1.00 15.15 H new ATOM 197 N ASN A 16 17.229 11.691 -10.195 1.00 53.22 N ATOM 198 CA ASN A 16 17.286 11.755 -8.739 1.00 30.13 C ATOM 199 C ASN A 16 16.060 12.468 -8.177 1.00 4.52 C ATOM 200 O ASN A 16 15.260 11.872 -7.456 1.00 14.23 O ATOM 201 CB ASN A 16 18.559 12.475 -8.289 1.00 64.35 C ATOM 202 CG ASN A 16 19.789 11.993 -9.034 1.00 41.22 C ATOM 203 OD1 ASN A 16 20.398 10.988 -8.667 1.00 54.33 O ATOM 204 ND2 ASN A 16 20.162 12.712 -10.087 1.00 75.34 N ATOM 0 H ASN A 16 18.059 12.050 -10.666 1.00 53.22 H new ATOM 0 HA ASN A 16 17.298 10.735 -8.356 1.00 30.13 H new ATOM 0 HB2 ASN A 16 18.441 13.547 -8.444 1.00 64.35 H new ATOM 0 HB3 ASN A 16 18.702 12.321 -7.219 1.00 64.35 H new ATOM 0 HD21 ASN A 16 20.983 12.438 -10.627 1.00 75.34 H new ATOM 0 HD22 ASN A 16 19.628 13.538 -10.356 1.00 75.34 H new ATOM 211 N ILE A 17 15.920 13.746 -8.512 1.00 51.33 N ATOM 212 CA ILE A 17 14.791 14.539 -8.043 1.00 52.11 C ATOM 213 C ILE A 17 13.466 13.906 -8.453 1.00 13.03 C ATOM 214 O ILE A 17 12.430 14.149 -7.833 1.00 13.11 O ATOM 215 CB ILE A 17 14.849 15.979 -8.588 1.00 24.33 C ATOM 216 CG1 ILE A 17 16.129 16.674 -8.119 1.00 33.14 C ATOM 217 CG2 ILE A 17 13.622 16.762 -8.146 1.00 3.44 C ATOM 218 CD1 ILE A 17 17.253 16.616 -9.129 1.00 64.11 C ATOM 0 H ILE A 17 16.575 14.254 -9.107 1.00 51.33 H new ATOM 0 HA ILE A 17 14.856 14.568 -6.955 1.00 52.11 H new ATOM 0 HB ILE A 17 14.858 15.940 -9.677 1.00 24.33 H new ATOM 0 HG12 ILE A 17 15.905 17.717 -7.896 1.00 33.14 H new ATOM 0 HG13 ILE A 17 16.463 16.214 -7.189 1.00 33.14 H new ATOM 0 HG21 ILE A 17 13.677 17.777 -8.539 1.00 3.44 H new ATOM 0 HG22 ILE A 17 12.724 16.275 -8.525 1.00 3.44 H new ATOM 0 HG23 ILE A 17 13.585 16.796 -7.057 1.00 3.44 H new ATOM 0 HD11 ILE A 17 18.128 17.128 -8.729 1.00 64.11 H new ATOM 0 HD12 ILE A 17 17.504 15.575 -9.335 1.00 64.11 H new ATOM 0 HD13 ILE A 17 16.938 17.102 -10.052 1.00 64.11 H new ATOM 230 N THR A 18 13.505 13.089 -9.501 1.00 42.34 N ATOM 231 CA THR A 18 12.309 12.420 -9.993 1.00 74.42 C ATOM 232 C THR A 18 11.292 13.427 -10.520 1.00 32.21 C ATOM 233 O THR A 18 10.098 13.137 -10.599 1.00 32.24 O ATOM 234 CB THR A 18 11.648 11.568 -8.893 1.00 72.11 C ATOM 235 OG1 THR A 18 12.644 11.079 -7.989 1.00 20.54 O ATOM 236 CG2 THR A 18 10.885 10.398 -9.497 1.00 43.45 C ATOM 0 H THR A 18 14.353 12.875 -10.025 1.00 42.34 H new ATOM 0 HA THR A 18 12.625 11.767 -10.807 1.00 74.42 H new ATOM 0 HB THR A 18 10.943 12.198 -8.351 1.00 72.11 H new ATOM 0 HG1 THR A 18 12.216 10.540 -7.291 1.00 20.54 H new ATOM 0 HG21 THR A 18 10.427 9.812 -8.700 1.00 43.45 H new ATOM 0 HG22 THR A 18 10.108 10.775 -10.162 1.00 43.45 H new ATOM 0 HG23 THR A 18 11.572 9.768 -10.062 1.00 43.45 H new ATOM 244 N LYS A 19 11.773 14.612 -10.880 1.00 72.24 N ATOM 245 CA LYS A 19 10.907 15.662 -11.403 1.00 21.02 C ATOM 246 C LYS A 19 10.061 15.145 -12.562 1.00 1.45 C ATOM 247 O LYS A 19 10.580 14.848 -13.638 1.00 3.53 O ATOM 248 CB LYS A 19 11.743 16.859 -11.861 1.00 42.42 C ATOM 249 CG LYS A 19 10.936 18.135 -12.036 1.00 34.55 C ATOM 250 CD LYS A 19 11.835 19.338 -12.258 1.00 33.33 C ATOM 251 CE LYS A 19 11.034 20.565 -12.668 1.00 32.53 C ATOM 252 NZ LYS A 19 11.908 21.644 -13.204 1.00 32.12 N1+ ATOM 0 H LYS A 19 12.758 14.869 -10.819 1.00 72.24 H new ATOM 0 HA LYS A 19 10.238 15.978 -10.603 1.00 21.02 H new ATOM 0 HB2 LYS A 19 12.535 17.037 -11.134 1.00 42.42 H new ATOM 0 HB3 LYS A 19 12.227 16.613 -12.806 1.00 42.42 H new ATOM 0 HG2 LYS A 19 10.259 18.025 -12.883 1.00 34.55 H new ATOM 0 HG3 LYS A 19 10.318 18.300 -11.153 1.00 34.55 H new ATOM 0 HD2 LYS A 19 12.389 19.553 -11.344 1.00 33.33 H new ATOM 0 HD3 LYS A 19 12.569 19.107 -13.030 1.00 33.33 H new ATOM 0 HE2 LYS A 19 10.300 20.284 -13.423 1.00 32.53 H new ATOM 0 HE3 LYS A 19 10.479 20.941 -11.808 1.00 32.53 H new ATOM 0 HZ1 LYS A 19 11.325 22.462 -13.472 1.00 32.12 H new ATOM 0 HZ2 LYS A 19 12.592 21.930 -12.475 1.00 32.12 H new ATOM 0 HZ3 LYS A 19 12.418 21.294 -14.040 1.00 32.12 H new ATOM 266 N CYS A 20 8.756 15.041 -12.336 1.00 32.05 N ATOM 267 CA CYS A 20 7.838 14.561 -13.361 1.00 31.25 C ATOM 268 C CYS A 20 7.598 15.631 -14.421 1.00 3.30 C ATOM 269 O CYS A 20 7.257 16.771 -14.101 1.00 41.15 O ATOM 270 CB CYS A 20 6.507 14.146 -12.729 1.00 53.40 C ATOM 271 SG CYS A 20 6.678 13.036 -11.295 1.00 50.34 S ATOM 0 H CYS A 20 8.310 15.283 -11.451 1.00 32.05 H new ATOM 0 HA CYS A 20 8.291 13.694 -13.842 1.00 31.25 H new ATOM 0 HB2 CYS A 20 5.969 15.042 -12.419 1.00 53.40 H new ATOM 0 HB3 CYS A 20 5.896 13.653 -13.485 1.00 53.40 H new ATOM 276 N ILE A 21 7.779 15.257 -15.683 1.00 42.40 N ATOM 277 CA ILE A 21 7.582 16.185 -16.791 1.00 24.55 C ATOM 278 C ILE A 21 6.676 15.581 -17.858 1.00 53.04 C ATOM 279 O ILE A 21 6.521 14.364 -17.960 1.00 45.25 O ATOM 280 CB ILE A 21 8.922 16.584 -17.436 1.00 1.13 C ATOM 281 CG1 ILE A 21 9.828 15.359 -17.582 1.00 60.13 C ATOM 282 CG2 ILE A 21 9.608 17.662 -16.609 1.00 23.53 C ATOM 283 CD1 ILE A 21 10.784 15.452 -18.751 1.00 33.41 C ATOM 0 H ILE A 21 8.062 14.318 -15.964 1.00 42.40 H new ATOM 0 HA ILE A 21 7.109 17.075 -16.377 1.00 24.55 H new ATOM 0 HB ILE A 21 8.724 16.987 -18.430 1.00 1.13 H new ATOM 0 HG12 ILE A 21 10.401 15.229 -16.664 1.00 60.13 H new ATOM 0 HG13 ILE A 21 9.208 14.470 -17.700 1.00 60.13 H new ATOM 0 HG21 ILE A 21 10.554 17.933 -17.078 1.00 23.53 H new ATOM 0 HG22 ILE A 21 8.966 18.541 -16.552 1.00 23.53 H new ATOM 0 HG23 ILE A 21 9.796 17.285 -15.604 1.00 23.53 H new ATOM 0 HD11 ILE A 21 11.395 14.550 -18.794 1.00 33.41 H new ATOM 0 HD12 ILE A 21 10.218 15.551 -19.677 1.00 33.41 H new ATOM 0 HD13 ILE A 21 11.429 16.322 -18.625 1.00 33.41 H new ATOM 295 N PRO A 22 6.063 16.451 -18.674 1.00 41.04 N ATOM 296 CA PRO A 22 5.164 16.027 -19.752 1.00 13.23 C ATOM 297 C PRO A 22 5.907 15.332 -20.889 1.00 14.45 C ATOM 298 O PRO A 22 6.977 15.777 -21.304 1.00 20.42 O ATOM 299 CB PRO A 22 4.549 17.341 -20.239 1.00 2.33 C ATOM 300 CG PRO A 22 5.552 18.383 -19.883 1.00 4.53 C ATOM 301 CD PRO A 22 6.201 17.916 -18.610 1.00 23.10 C ATOM 0 HA PRO A 22 4.430 15.299 -19.407 1.00 13.23 H new ATOM 0 HB2 PRO A 22 4.366 17.318 -21.313 1.00 2.33 H new ATOM 0 HB3 PRO A 22 3.591 17.533 -19.756 1.00 2.33 H new ATOM 0 HG2 PRO A 22 6.290 18.501 -20.676 1.00 4.53 H new ATOM 0 HG3 PRO A 22 5.074 19.353 -19.744 1.00 4.53 H new ATOM 0 HD2 PRO A 22 7.247 18.219 -18.557 1.00 23.10 H new ATOM 0 HD3 PRO A 22 5.705 18.328 -17.731 1.00 23.10 H new ATOM 309 N GLN A 23 5.332 14.243 -21.385 1.00 63.25 N ATOM 310 CA GLN A 23 5.941 13.488 -22.474 1.00 61.03 C ATOM 311 C GLN A 23 6.317 14.409 -23.632 1.00 23.44 C ATOM 312 O GLN A 23 7.221 14.106 -24.410 1.00 24.24 O ATOM 313 CB GLN A 23 4.987 12.398 -22.964 1.00 71.14 C ATOM 314 CG GLN A 23 5.397 10.996 -22.542 1.00 22.10 C ATOM 315 CD GLN A 23 4.731 10.556 -21.253 1.00 62.33 C ATOM 316 OE1 GLN A 23 3.505 10.544 -21.148 1.00 33.33 O ATOM 317 NE2 GLN A 23 5.538 10.191 -20.264 1.00 53.04 N ATOM 0 H GLN A 23 4.446 13.863 -21.051 1.00 63.25 H new ATOM 0 HA GLN A 23 6.850 13.021 -22.094 1.00 61.03 H new ATOM 0 HB2 GLN A 23 3.986 12.605 -22.584 1.00 71.14 H new ATOM 0 HB3 GLN A 23 4.930 12.439 -24.052 1.00 71.14 H new ATOM 0 HG2 GLN A 23 5.144 10.293 -23.336 1.00 22.10 H new ATOM 0 HG3 GLN A 23 6.479 10.960 -22.418 1.00 22.10 H new ATOM 0 HE21 GLN A 23 6.549 10.217 -20.395 1.00 53.04 H new ATOM 0 HE22 GLN A 23 5.147 9.885 -19.373 1.00 53.04 H new ATOM 326 N PHE A 24 5.617 15.533 -23.738 1.00 35.40 N ATOM 327 CA PHE A 24 5.876 16.496 -24.801 1.00 12.13 C ATOM 328 C PHE A 24 7.349 16.891 -24.830 1.00 72.33 C ATOM 329 O PHE A 24 7.878 17.281 -25.872 1.00 35.11 O ATOM 330 CB PHE A 24 5.006 17.741 -24.613 1.00 3.24 C ATOM 331 CG PHE A 24 3.874 17.836 -25.593 1.00 52.13 C ATOM 332 CD1 PHE A 24 2.696 17.136 -25.384 1.00 24.42 C ATOM 333 CD2 PHE A 24 3.985 18.627 -26.727 1.00 30.22 C ATOM 334 CE1 PHE A 24 1.652 17.221 -26.285 1.00 23.34 C ATOM 335 CE2 PHE A 24 2.943 18.716 -27.630 1.00 61.02 C ATOM 336 CZ PHE A 24 1.776 18.012 -27.410 1.00 31.41 C ATOM 0 H PHE A 24 4.866 15.799 -23.101 1.00 35.40 H new ATOM 0 HA PHE A 24 5.625 16.026 -25.752 1.00 12.13 H new ATOM 0 HB2 PHE A 24 4.601 17.741 -23.601 1.00 3.24 H new ATOM 0 HB3 PHE A 24 5.632 18.629 -24.706 1.00 3.24 H new ATOM 0 HD1 PHE A 24 2.593 16.516 -24.506 1.00 24.42 H new ATOM 0 HD2 PHE A 24 4.896 19.179 -26.906 1.00 30.22 H new ATOM 0 HE1 PHE A 24 0.740 16.669 -26.110 1.00 23.34 H new ATOM 0 HE2 PHE A 24 3.042 19.337 -28.508 1.00 61.02 H new ATOM 0 HZ PHE A 24 0.962 18.080 -28.116 1.00 31.41 H new ATOM 346 N TRP A 25 8.006 16.787 -23.681 1.00 22.14 N ATOM 347 CA TRP A 25 9.419 17.133 -23.574 1.00 74.04 C ATOM 348 C TRP A 25 10.277 15.880 -23.436 1.00 11.43 C ATOM 349 O TRP A 25 11.240 15.858 -22.669 1.00 73.21 O ATOM 350 CB TRP A 25 9.649 18.058 -22.378 1.00 64.34 C ATOM 351 CG TRP A 25 8.657 19.178 -22.295 1.00 40.40 C ATOM 352 CD1 TRP A 25 7.894 19.675 -23.312 1.00 44.03 C ATOM 353 CD2 TRP A 25 8.324 19.943 -21.131 1.00 23.20 C ATOM 354 NE1 TRP A 25 7.107 20.702 -22.851 1.00 52.12 N ATOM 355 CE2 TRP A 25 7.351 20.886 -21.516 1.00 10.24 C ATOM 356 CE3 TRP A 25 8.752 19.922 -19.800 1.00 32.41 C ATOM 357 CZ2 TRP A 25 6.801 21.797 -20.619 1.00 35.02 C ATOM 358 CZ3 TRP A 25 8.205 20.827 -18.911 1.00 11.02 C ATOM 359 CH2 TRP A 25 7.238 21.754 -19.323 1.00 12.24 C ATOM 0 H TRP A 25 7.583 16.466 -22.810 1.00 22.14 H new ATOM 0 HA TRP A 25 9.711 17.652 -24.487 1.00 74.04 H new ATOM 0 HB2 TRP A 25 9.602 17.472 -21.460 1.00 64.34 H new ATOM 0 HB3 TRP A 25 10.654 18.476 -22.439 1.00 64.34 H new ATOM 0 HD1 TRP A 25 7.907 19.314 -24.330 1.00 44.03 H new ATOM 0 HE1 TRP A 25 6.447 21.241 -23.412 1.00 52.12 H new ATOM 0 HE3 TRP A 25 9.497 19.211 -19.473 1.00 32.41 H new ATOM 0 HZ2 TRP A 25 6.056 22.512 -20.935 1.00 35.02 H new ATOM 0 HZ3 TRP A 25 8.528 20.820 -17.881 1.00 11.02 H new ATOM 0 HH2 TRP A 25 6.830 22.448 -18.603 1.00 12.24 H new ATOM 370 N ARG A 26 9.922 14.840 -24.183 1.00 51.11 N ATOM 371 CA ARG A 26 10.661 13.583 -24.142 1.00 40.54 C ATOM 372 C ARG A 26 11.405 13.348 -25.453 1.00 64.41 C ATOM 373 O ARG A 26 10.849 13.529 -26.537 1.00 71.41 O ATOM 374 CB ARG A 26 9.710 12.418 -23.867 1.00 35.40 C ATOM 375 CG ARG A 26 10.393 11.204 -23.258 1.00 24.04 C ATOM 376 CD ARG A 26 9.409 10.339 -22.486 1.00 73.15 C ATOM 377 NE ARG A 26 9.599 8.917 -22.761 1.00 52.12 N ATOM 378 CZ ARG A 26 9.096 7.949 -22.003 1.00 52.14 C ATOM 379 NH1 ARG A 26 8.377 8.249 -20.929 1.00 72.44 N1+ ATOM 380 NH2 ARG A 26 9.311 6.678 -22.319 1.00 1.24 N ATOM 0 H ARG A 26 9.128 14.842 -24.823 1.00 51.11 H new ATOM 0 HA ARG A 26 11.392 13.645 -23.335 1.00 40.54 H new ATOM 0 HB2 ARG A 26 8.921 12.755 -23.195 1.00 35.40 H new ATOM 0 HB3 ARG A 26 9.230 12.124 -24.800 1.00 35.40 H new ATOM 0 HG2 ARG A 26 10.857 10.613 -24.047 1.00 24.04 H new ATOM 0 HG3 ARG A 26 11.192 11.531 -22.592 1.00 24.04 H new ATOM 0 HD2 ARG A 26 9.527 10.521 -21.418 1.00 73.15 H new ATOM 0 HD3 ARG A 26 8.391 10.626 -22.748 1.00 73.15 H new ATOM 0 HE ARG A 26 10.148 8.653 -23.579 1.00 52.12 H new ATOM 0 HH11 ARG A 26 8.209 9.225 -20.684 1.00 72.44 H new ATOM 0 HH12 ARG A 26 7.992 7.504 -20.349 1.00 72.44 H new ATOM 0 HH21 ARG A 26 9.863 6.444 -23.144 1.00 1.24 H new ATOM 0 HH22 ARG A 26 8.924 5.935 -21.736 1.00 1.24 H new ATOM 394 N CYS A 27 12.667 12.944 -25.346 1.00 51.14 N ATOM 395 CA CYS A 27 13.489 12.685 -26.523 1.00 31.22 C ATOM 396 C CYS A 27 13.443 13.865 -27.489 1.00 64.44 C ATOM 397 O CYS A 27 13.570 13.692 -28.701 1.00 55.44 O ATOM 398 CB CYS A 27 13.017 11.414 -27.230 1.00 65.21 C ATOM 399 SG CYS A 27 14.242 10.701 -28.375 1.00 45.22 S ATOM 0 H CYS A 27 13.142 12.789 -24.457 1.00 51.14 H new ATOM 0 HA CYS A 27 14.519 12.548 -26.193 1.00 31.22 H new ATOM 0 HB2 CYS A 27 12.760 10.667 -26.479 1.00 65.21 H new ATOM 0 HB3 CYS A 27 12.105 11.636 -27.783 1.00 65.21 H new ATOM 0 HG CYS A 27 14.642 11.616 -29.207 1.00 45.22 H new ATOM 404 N ASP A 28 13.263 15.063 -26.943 1.00 62.35 N ATOM 405 CA ASP A 28 13.203 16.272 -27.756 1.00 64.40 C ATOM 406 C ASP A 28 14.579 16.920 -27.868 1.00 53.53 C ATOM 407 O ASP A 28 14.981 17.366 -28.943 1.00 14.14 O ATOM 408 CB ASP A 28 12.204 17.265 -27.158 1.00 63.35 C ATOM 409 CG ASP A 28 12.644 17.782 -25.803 1.00 51.00 C ATOM 410 OD1 ASP A 28 13.179 16.982 -25.008 1.00 4.43 O ATOM 411 OD2 ASP A 28 12.452 18.987 -25.538 1.00 34.35 O1- ATOM 0 H ASP A 28 13.156 15.223 -25.941 1.00 62.35 H new ATOM 0 HA ASP A 28 12.871 15.992 -28.756 1.00 64.40 H new ATOM 0 HB2 ASP A 28 12.078 18.105 -27.841 1.00 63.35 H new ATOM 0 HB3 ASP A 28 11.231 16.784 -27.062 1.00 63.35 H new ATOM 416 N GLY A 29 15.297 16.972 -26.750 1.00 71.31 N ATOM 417 CA GLY A 29 16.619 17.570 -26.745 1.00 22.11 C ATOM 418 C GLY A 29 16.689 18.814 -25.882 1.00 24.44 C ATOM 419 O GLY A 29 17.278 19.819 -26.278 1.00 31.14 O ATOM 0 H GLY A 29 14.987 16.611 -25.848 1.00 71.31 H new ATOM 0 HA2 GLY A 29 17.343 16.840 -26.384 1.00 22.11 H new ATOM 0 HA3 GLY A 29 16.904 17.823 -27.766 1.00 22.11 H new ATOM 423 N GLN A 30 16.086 18.747 -24.699 1.00 24.24 N ATOM 424 CA GLN A 30 16.081 19.878 -23.779 1.00 4.32 C ATOM 425 C GLN A 30 16.544 19.452 -22.390 1.00 1.24 C ATOM 426 O GLN A 30 16.259 18.341 -21.942 1.00 75.34 O ATOM 427 CB GLN A 30 14.682 20.490 -23.698 1.00 52.51 C ATOM 428 CG GLN A 30 14.502 21.716 -24.580 1.00 12.00 C ATOM 429 CD GLN A 30 13.614 22.767 -23.945 1.00 31.34 C ATOM 430 OE1 GLN A 30 12.396 22.604 -23.867 1.00 21.45 O ATOM 431 NE2 GLN A 30 14.220 23.855 -23.484 1.00 50.44 N ATOM 0 H GLN A 30 15.595 17.922 -24.356 1.00 24.24 H new ATOM 0 HA GLN A 30 16.776 20.627 -24.160 1.00 4.32 H new ATOM 0 HB2 GLN A 30 13.948 19.737 -23.983 1.00 52.51 H new ATOM 0 HB3 GLN A 30 14.473 20.763 -22.664 1.00 52.51 H new ATOM 0 HG2 GLN A 30 15.478 22.152 -24.794 1.00 12.00 H new ATOM 0 HG3 GLN A 30 14.073 21.412 -25.535 1.00 12.00 H new ATOM 0 HE21 GLN A 30 15.232 23.950 -23.569 1.00 50.44 H new ATOM 0 HE22 GLN A 30 13.673 24.596 -23.045 1.00 50.44 H new ATOM 440 N VAL A 31 17.259 20.343 -21.710 1.00 50.15 N ATOM 441 CA VAL A 31 17.761 20.059 -20.371 1.00 12.21 C ATOM 442 C VAL A 31 16.718 20.394 -19.311 1.00 51.05 C ATOM 443 O VAL A 31 17.023 20.446 -18.120 1.00 12.43 O ATOM 444 CB VAL A 31 19.050 20.850 -20.075 1.00 54.31 C ATOM 445 CG1 VAL A 31 19.756 20.283 -18.853 1.00 41.24 C ATOM 446 CG2 VAL A 31 19.970 20.840 -21.286 1.00 43.11 C ATOM 0 H VAL A 31 17.503 21.268 -22.065 1.00 50.15 H new ATOM 0 HA VAL A 31 17.982 18.992 -20.335 1.00 12.21 H new ATOM 0 HB VAL A 31 18.780 21.884 -19.861 1.00 54.31 H new ATOM 0 HG11 VAL A 31 20.664 20.854 -18.660 1.00 41.24 H new ATOM 0 HG12 VAL A 31 19.095 20.348 -17.988 1.00 41.24 H new ATOM 0 HG13 VAL A 31 20.015 19.240 -19.034 1.00 41.24 H new ATOM 0 HG21 VAL A 31 20.875 21.403 -21.060 1.00 43.11 H new ATOM 0 HG22 VAL A 31 20.234 19.812 -21.534 1.00 43.11 H new ATOM 0 HG23 VAL A 31 19.460 21.298 -22.134 1.00 43.11 H new ATOM 456 N ASP A 32 15.486 20.619 -19.753 1.00 14.33 N ATOM 457 CA ASP A 32 14.395 20.948 -18.842 1.00 35.33 C ATOM 458 C ASP A 32 14.500 20.137 -17.554 1.00 34.05 C ATOM 459 O ASP A 32 14.281 20.658 -16.460 1.00 32.11 O ATOM 460 CB ASP A 32 13.045 20.687 -19.513 1.00 43.43 C ATOM 461 CG ASP A 32 12.944 21.339 -20.878 1.00 53.25 C ATOM 462 OD1 ASP A 32 13.411 22.488 -21.025 1.00 2.14 O ATOM 463 OD2 ASP A 32 12.397 20.700 -21.801 1.00 34.21 O1- ATOM 0 H ASP A 32 15.217 20.580 -20.736 1.00 14.33 H new ATOM 0 HA ASP A 32 14.470 22.006 -18.592 1.00 35.33 H new ATOM 0 HB2 ASP A 32 12.894 19.612 -19.614 1.00 43.43 H new ATOM 0 HB3 ASP A 32 12.246 21.062 -18.874 1.00 43.43 H new ATOM 468 N CYS A 33 14.836 18.859 -17.692 1.00 21.45 N ATOM 469 CA CYS A 33 14.968 17.974 -16.540 1.00 3.53 C ATOM 470 C CYS A 33 15.881 18.592 -15.482 1.00 73.45 C ATOM 471 O CYS A 33 16.537 19.603 -15.728 1.00 54.43 O ATOM 472 CB CYS A 33 15.520 16.616 -16.974 1.00 62.53 C ATOM 473 SG CYS A 33 14.240 15.359 -17.290 1.00 34.13 S ATOM 0 H CYS A 33 15.022 18.413 -18.590 1.00 21.45 H new ATOM 0 HA CYS A 33 13.978 17.834 -16.105 1.00 3.53 H new ATOM 0 HB2 CYS A 33 16.114 16.749 -17.878 1.00 62.53 H new ATOM 0 HB3 CYS A 33 16.194 16.246 -16.201 1.00 62.53 H new ATOM 478 N ASP A 34 15.916 17.974 -14.307 1.00 64.54 N ATOM 479 CA ASP A 34 16.748 18.460 -13.213 1.00 11.12 C ATOM 480 C ASP A 34 18.106 17.767 -13.213 1.00 23.25 C ATOM 481 O ASP A 34 19.101 18.328 -12.755 1.00 22.12 O ATOM 482 CB ASP A 34 16.047 18.236 -11.872 1.00 74.14 C ATOM 483 CG ASP A 34 16.379 19.313 -10.858 1.00 1.03 C ATOM 484 OD1 ASP A 34 17.494 19.870 -10.928 1.00 44.10 O1- ATOM 485 OD2 ASP A 34 15.524 19.598 -9.993 1.00 33.30 O ATOM 0 H ASP A 34 15.378 17.136 -14.088 1.00 64.54 H new ATOM 0 HA ASP A 34 16.906 19.529 -13.357 1.00 11.12 H new ATOM 0 HB2 ASP A 34 14.969 18.209 -12.029 1.00 74.14 H new ATOM 0 HB3 ASP A 34 16.335 17.264 -11.473 1.00 74.14 H new ATOM 490 N ASN A 35 18.140 16.542 -13.729 1.00 51.41 N ATOM 491 CA ASN A 35 19.377 15.771 -13.786 1.00 74.45 C ATOM 492 C ASN A 35 19.807 15.542 -15.233 1.00 1.43 C ATOM 493 O ASN A 35 20.827 14.905 -15.494 1.00 32.41 O ATOM 494 CB ASN A 35 19.197 14.427 -13.077 1.00 44.24 C ATOM 495 CG ASN A 35 17.750 13.972 -13.058 1.00 11.24 C ATOM 496 OD1 ASN A 35 17.244 13.432 -14.040 1.00 75.11 O ATOM 497 ND2 ASN A 35 17.078 14.191 -11.933 1.00 33.33 N ATOM 0 H ASN A 35 17.326 16.063 -14.113 1.00 51.41 H new ATOM 0 HA ASN A 35 20.156 16.340 -13.279 1.00 74.45 H new ATOM 0 HB2 ASN A 35 19.806 13.672 -13.575 1.00 44.24 H new ATOM 0 HB3 ASN A 35 19.563 14.507 -12.053 1.00 44.24 H new ATOM 0 HD21 ASN A 35 16.101 13.908 -11.859 1.00 33.33 H new ATOM 0 HD22 ASN A 35 17.539 14.643 -11.143 1.00 33.33 H new ATOM 504 N GLY A 36 19.024 16.069 -16.168 1.00 35.40 N ATOM 505 CA GLY A 36 19.341 15.911 -17.576 1.00 14.23 C ATOM 506 C GLY A 36 19.181 14.481 -18.050 1.00 30.41 C ATOM 507 O GLY A 36 19.863 14.048 -18.979 1.00 52.14 O ATOM 0 H GLY A 36 18.176 16.602 -15.977 1.00 35.40 H new ATOM 0 HA2 GLY A 36 18.694 16.560 -18.166 1.00 14.23 H new ATOM 0 HA3 GLY A 36 20.366 16.236 -17.753 1.00 14.23 H new ATOM 511 N SER A 37 18.279 13.743 -17.410 1.00 2.32 N ATOM 512 CA SER A 37 18.037 12.351 -17.768 1.00 10.31 C ATOM 513 C SER A 37 17.159 12.255 -19.011 1.00 74.13 C ATOM 514 O SER A 37 16.880 11.162 -19.505 1.00 53.12 O ATOM 515 CB SER A 37 17.375 11.611 -16.604 1.00 11.14 C ATOM 516 OG SER A 37 18.343 11.140 -15.681 1.00 53.24 O ATOM 0 H SER A 37 17.704 14.087 -16.641 1.00 2.32 H new ATOM 0 HA SER A 37 18.998 11.885 -17.986 1.00 10.31 H new ATOM 0 HB2 SER A 37 16.677 12.277 -16.096 1.00 11.14 H new ATOM 0 HB3 SER A 37 16.794 10.772 -16.986 1.00 11.14 H new ATOM 0 HG SER A 37 18.322 11.694 -14.873 1.00 53.24 H new ATOM 522 N ASP A 38 16.727 13.407 -19.513 1.00 41.13 N ATOM 523 CA ASP A 38 15.881 13.454 -20.700 1.00 41.42 C ATOM 524 C ASP A 38 16.727 13.508 -21.969 1.00 33.35 C ATOM 525 O ASP A 38 16.271 13.128 -23.046 1.00 63.14 O ATOM 526 CB ASP A 38 14.951 14.667 -20.641 1.00 54.22 C ATOM 527 CG ASP A 38 15.671 15.929 -20.206 1.00 1.23 C ATOM 528 OD1 ASP A 38 16.920 15.938 -20.230 1.00 32.45 O ATOM 529 OD2 ASP A 38 14.986 16.907 -19.842 1.00 43.24 O1- ATOM 0 H ASP A 38 16.949 14.320 -19.117 1.00 41.13 H new ATOM 0 HA ASP A 38 15.280 12.545 -20.724 1.00 41.42 H new ATOM 0 HB2 ASP A 38 14.505 14.827 -21.623 1.00 54.22 H new ATOM 0 HB3 ASP A 38 14.134 14.461 -19.949 1.00 54.22 H new ATOM 534 N GLU A 39 17.961 13.983 -21.832 1.00 4.05 N ATOM 535 CA GLU A 39 18.869 14.088 -22.967 1.00 61.23 C ATOM 536 C GLU A 39 20.136 13.273 -22.727 1.00 23.23 C ATOM 537 O GLU A 39 21.237 13.701 -23.075 1.00 21.23 O ATOM 538 CB GLU A 39 19.233 15.552 -23.224 1.00 60.31 C ATOM 539 CG GLU A 39 18.046 16.497 -23.142 1.00 11.03 C ATOM 540 CD GLU A 39 16.787 15.907 -23.746 1.00 62.20 C ATOM 541 OE1 GLU A 39 16.897 15.194 -24.765 1.00 1.11 O ATOM 542 OE2 GLU A 39 15.692 16.159 -23.200 1.00 62.03 O1- ATOM 0 H GLU A 39 18.354 14.301 -20.946 1.00 4.05 H new ATOM 0 HA GLU A 39 18.360 13.688 -23.844 1.00 61.23 H new ATOM 0 HB2 GLU A 39 19.985 15.863 -22.499 1.00 60.31 H new ATOM 0 HB3 GLU A 39 19.687 15.637 -24.211 1.00 60.31 H new ATOM 0 HG2 GLU A 39 17.859 16.750 -22.098 1.00 11.03 H new ATOM 0 HG3 GLU A 39 18.290 17.426 -23.657 1.00 11.03 H new ATOM 549 N GLN A 40 19.973 12.096 -22.129 1.00 11.41 N ATOM 550 CA GLN A 40 21.103 11.222 -21.841 1.00 72.14 C ATOM 551 C GLN A 40 20.987 9.910 -22.611 1.00 11.42 C ATOM 552 O GLN A 40 21.991 9.282 -22.943 1.00 5.20 O ATOM 553 CB GLN A 40 21.188 10.940 -20.341 1.00 12.12 C ATOM 554 CG GLN A 40 19.954 10.253 -19.780 1.00 32.42 C ATOM 555 CD GLN A 40 20.167 9.724 -18.375 1.00 5.42 C ATOM 556 OE1 GLN A 40 20.970 10.262 -17.612 1.00 42.30 O ATOM 557 NE2 GLN A 40 19.448 8.664 -18.025 1.00 53.33 N ATOM 0 H GLN A 40 19.069 11.727 -21.835 1.00 11.41 H new ATOM 0 HA GLN A 40 22.013 11.730 -22.160 1.00 72.14 H new ATOM 0 HB2 GLN A 40 22.061 10.317 -20.146 1.00 12.12 H new ATOM 0 HB3 GLN A 40 21.343 11.880 -19.811 1.00 12.12 H new ATOM 0 HG2 GLN A 40 19.121 10.956 -19.777 1.00 32.42 H new ATOM 0 HG3 GLN A 40 19.672 9.429 -20.435 1.00 32.42 H new ATOM 0 HE21 GLN A 40 18.794 8.250 -18.689 1.00 53.33 H new ATOM 0 HE22 GLN A 40 19.550 8.264 -17.092 1.00 53.33 H new