USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 181 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 4 GLN : amide:sc= -0.0222 K(o=0.56,f=-4.1!) USER MOD Set 1.2: A 12 THR OG1 : rot 70:sc= 0.584 USER MOD Single : A 13 SER OG : rot 44:sc= 0.013 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0.1 K(o=0.1,f=-0.5) USER MOD Single : A 18 SER OG : rot -37:sc= 0.11 USER MOD Single : A 29 ASN : amide:sc= -0.203 K(o=-0.2,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.209 0.571 -2.646 1.00 25.00 N ATOM 11 CA CYS A 2 5.651 0.398 -2.327 1.00 25.00 C ATOM 12 C CYS A 2 6.324 1.775 -2.336 1.00 25.00 C ATOM 13 O CYS A 2 5.672 2.721 -2.772 1.00 25.00 O ATOM 14 CB CYS A 2 6.293 -0.522 -3.370 1.00 25.00 C ATOM 15 SG CYS A 2 5.750 -0.253 -5.085 1.00 25.00 S ATOM 0 HA CYS A 2 5.773 -0.054 -1.343 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.375 -0.395 -3.325 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.081 -1.556 -3.097 1.00 25.00 H new ATOM 20 N PRO A 3 7.560 1.942 -1.827 1.00 25.00 N ATOM 21 CA PRO A 3 8.121 3.319 -1.790 1.00 25.00 C ATOM 22 C PRO A 3 8.633 3.860 -3.144 1.00 25.00 C ATOM 23 O PRO A 3 9.809 4.080 -3.346 1.00 25.00 O ATOM 24 CB PRO A 3 9.253 3.206 -0.769 1.00 25.00 C ATOM 25 CG PRO A 3 9.743 1.840 -0.967 1.00 25.00 C ATOM 26 CD PRO A 3 8.485 0.998 -1.196 1.00 25.00 C ATOM 0 HA PRO A 3 7.348 4.042 -1.531 1.00 25.00 H new ATOM 0 HB2 PRO A 3 10.034 3.945 -0.949 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.895 3.363 0.249 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.418 1.782 -1.821 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.299 1.490 -0.097 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.686 0.141 -1.839 1.00 25.00 H new ATOM 0 HD3 PRO A 3 8.086 0.608 -0.260 1.00 25.00 H new ATOM 34 N GLN A 4 7.710 4.002 -4.067 1.00 25.00 N ATOM 35 CA GLN A 4 7.932 4.603 -5.353 1.00 25.00 C ATOM 36 C GLN A 4 6.896 5.705 -5.470 1.00 25.00 C ATOM 37 O GLN A 4 6.675 6.273 -6.518 1.00 25.00 O ATOM 38 CB GLN A 4 7.707 3.551 -6.422 1.00 25.00 C ATOM 39 CG GLN A 4 8.803 2.403 -6.451 1.00 25.00 C ATOM 40 CD GLN A 4 10.066 2.815 -7.053 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.137 3.872 -7.695 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.085 1.996 -6.916 1.00 25.00 N ATOM 0 H GLN A 4 6.749 3.689 -3.933 1.00 25.00 H new ATOM 0 HA GLN A 4 8.941 4.998 -5.469 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.727 3.098 -6.269 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.683 4.039 -7.396 1.00 25.00 H new ATOM 0 HG2 GLN A 4 8.989 2.065 -5.432 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.409 1.550 -7.003 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.979 1.136 -6.378 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.981 2.220 -7.348 1.00 25.00 H new ATOM 51 N GLY A 5 6.240 6.007 -4.358 1.00 25.00 N ATOM 52 CA GLY A 5 5.251 7.092 -4.360 1.00 25.00 C ATOM 53 C GLY A 5 5.030 7.747 -3.023 1.00 25.00 C ATOM 54 O GLY A 5 3.901 7.979 -2.618 1.00 25.00 O ATOM 0 H GLY A 5 6.364 5.535 -3.463 1.00 25.00 H new ATOM 0 HA2 GLY A 5 5.568 7.853 -5.073 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.300 6.697 -4.717 1.00 25.00 H new ATOM 58 N ARG A 6 6.118 8.027 -2.355 1.00 25.00 N ATOM 59 CA ARG A 6 6.061 8.678 -1.059 1.00 25.00 C ATOM 60 C ARG A 6 6.488 10.120 -1.332 1.00 25.00 C ATOM 61 O ARG A 6 6.917 10.420 -2.433 1.00 25.00 O ATOM 62 CB ARG A 6 6.977 8.017 -0.021 1.00 25.00 C ATOM 63 CG ARG A 6 6.766 6.490 0.075 1.00 25.00 C ATOM 64 CD ARG A 6 5.425 6.122 0.752 1.00 25.00 C ATOM 65 NE ARG A 6 5.436 6.443 2.191 1.00 25.00 N ATOM 66 CZ ARG A 6 4.563 6.016 3.101 1.00 25.00 C ATOM 67 NH1 ARG A 6 3.612 5.174 2.816 1.00 25.00 N ATOM 68 NH2 ARG A 6 4.683 6.411 4.330 1.00 25.00 N ATOM 0 H ARG A 6 7.061 7.816 -2.683 1.00 25.00 H new ATOM 0 HA ARG A 6 5.062 8.608 -0.628 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.017 8.220 -0.278 1.00 25.00 H new ATOM 0 HB3 ARG A 6 6.796 8.467 0.955 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.795 6.058 -0.925 1.00 25.00 H new ATOM 0 HG3 ARG A 6 7.588 6.047 0.638 1.00 25.00 H new ATOM 0 HD2 ARG A 6 4.612 6.660 0.265 1.00 25.00 H new ATOM 0 HD3 ARG A 6 5.229 5.058 0.618 1.00 25.00 H new ATOM 0 HE ARG A 6 6.185 7.051 2.521 1.00 25.00 H new ATOM 0 HH11 ARG A 6 3.515 4.816 1.866 1.00 25.00 H new ATOM 0 HH12 ARG A 6 2.964 4.872 3.543 1.00 25.00 H new ATOM 0 HH21 ARG A 6 5.440 7.042 4.591 1.00 25.00 H new ATOM 0 HH22 ARG A 6 4.020 6.090 5.036 1.00 25.00 H new ATOM 82 N GLY A 7 6.404 10.962 -0.291 1.00 25.00 N ATOM 83 CA GLY A 7 6.770 12.349 -0.459 1.00 25.00 C ATOM 84 C GLY A 7 8.197 12.553 -0.936 1.00 25.00 C ATOM 85 O GLY A 7 8.406 13.303 -1.854 1.00 25.00 O ATOM 0 H GLY A 7 6.093 10.703 0.645 1.00 25.00 H new ATOM 0 HA2 GLY A 7 6.089 12.811 -1.173 1.00 25.00 H new ATOM 0 HA3 GLY A 7 6.636 12.868 0.490 1.00 25.00 H new ATOM 89 N ASP A 8 9.176 11.943 -0.285 1.00 25.00 N ATOM 90 CA ASP A 8 10.590 12.117 -0.670 1.00 25.00 C ATOM 91 C ASP A 8 11.093 10.954 -1.572 1.00 25.00 C ATOM 92 O ASP A 8 12.258 10.950 -2.006 1.00 25.00 O ATOM 93 CB ASP A 8 11.434 12.257 0.573 1.00 25.00 C ATOM 94 CG ASP A 8 11.676 13.748 0.943 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.399 14.443 0.219 1.00 25.00 O ATOM 96 OD2 ASP A 8 11.126 14.184 1.985 1.00 25.00 O ATOM 0 H ASP A 8 9.030 11.323 0.511 1.00 25.00 H new ATOM 0 HA ASP A 8 10.679 13.027 -1.264 1.00 25.00 H new ATOM 0 HB2 ASP A 8 10.943 11.751 1.404 1.00 25.00 H new ATOM 0 HB3 ASP A 8 12.392 11.761 0.419 1.00 25.00 H new ATOM 101 N TRP A 9 10.213 10.017 -1.869 1.00 25.00 N ATOM 102 CA TRP A 9 10.577 8.879 -2.719 1.00 25.00 C ATOM 103 C TRP A 9 9.943 9.121 -4.039 1.00 25.00 C ATOM 104 O TRP A 9 8.817 8.711 -4.261 1.00 25.00 O ATOM 105 CB TRP A 9 10.102 7.521 -2.199 1.00 25.00 C ATOM 106 CG TRP A 9 10.898 6.974 -1.074 1.00 25.00 C ATOM 107 CD1 TRP A 9 11.731 5.897 -1.089 1.00 25.00 C ATOM 108 CD2 TRP A 9 10.974 7.506 0.264 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.320 5.694 0.140 1.00 25.00 N ATOM 110 CE2 TRP A 9 11.885 6.688 0.980 1.00 25.00 C ATOM 111 CE3 TRP A 9 10.390 8.612 0.921 1.00 25.00 C ATOM 112 CZ2 TRP A 9 12.218 6.938 2.336 1.00 25.00 C ATOM 113 CZ3 TRP A 9 10.710 8.861 2.276 1.00 25.00 C ATOM 114 CH2 TRP A 9 11.612 8.011 2.967 1.00 25.00 C ATOM 0 H TRP A 9 9.247 10.013 -1.542 1.00 25.00 H new ATOM 0 HA TRP A 9 11.665 8.822 -2.752 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.064 7.612 -1.880 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.121 6.806 -3.021 1.00 25.00 H new ATOM 0 HD1 TRP A 9 11.908 5.279 -1.957 1.00 25.00 H new ATOM 0 HE1 TRP A 9 12.964 4.940 0.382 1.00 25.00 H new ATOM 0 HE3 TRP A 9 9.706 9.261 0.394 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 12.923 6.310 2.860 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 10.266 9.702 2.787 1.00 25.00 H new ATOM 0 HH2 TRP A 9 11.830 8.205 4.007 1.00 25.00 H new ATOM 125 N ALA A 10 10.668 9.831 -4.889 1.00 25.00 N ATOM 126 CA ALA A 10 10.241 10.068 -6.252 1.00 25.00 C ATOM 127 C ALA A 10 10.307 8.659 -6.935 1.00 25.00 C ATOM 128 O ALA A 10 11.142 7.806 -6.590 1.00 25.00 O ATOM 129 CB ALA A 10 11.210 11.063 -6.948 1.00 25.00 C ATOM 0 H ALA A 10 11.564 10.256 -4.652 1.00 25.00 H new ATOM 0 HA ALA A 10 9.245 10.506 -6.312 1.00 25.00 H new ATOM 0 HB1 ALA A 10 10.881 11.235 -7.973 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.214 12.008 -6.405 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.217 10.645 -6.956 1.00 25.00 H new ATOM 135 N PRO A 11 9.422 8.436 -7.921 1.00 25.00 N ATOM 136 CA PRO A 11 9.471 7.105 -8.563 1.00 25.00 C ATOM 137 C PRO A 11 10.672 6.804 -9.431 1.00 25.00 C ATOM 138 O PRO A 11 11.474 7.669 -9.767 1.00 25.00 O ATOM 139 CB PRO A 11 8.191 7.118 -9.385 1.00 25.00 C ATOM 140 CG PRO A 11 7.881 8.546 -9.665 1.00 25.00 C ATOM 141 CD PRO A 11 8.369 9.316 -8.475 1.00 25.00 C ATOM 0 HA PRO A 11 9.560 6.321 -7.811 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.320 6.560 -10.313 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.375 6.644 -8.839 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.376 8.881 -10.576 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.811 8.691 -9.812 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.765 10.291 -8.759 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.571 9.494 -7.754 1.00 25.00 H new ATOM 149 N THR A 12 10.822 5.541 -9.813 1.00 25.00 N ATOM 150 CA THR A 12 11.909 5.103 -10.700 1.00 25.00 C ATOM 151 C THR A 12 11.414 4.933 -12.159 1.00 25.00 C ATOM 152 O THR A 12 10.369 4.266 -12.386 1.00 25.00 O ATOM 153 CB THR A 12 12.447 3.742 -10.229 1.00 25.00 C ATOM 154 OG1 THR A 12 12.788 3.868 -8.852 1.00 25.00 O ATOM 155 CG2 THR A 12 13.713 3.295 -10.975 1.00 25.00 C ATOM 0 H THR A 12 10.199 4.788 -9.521 1.00 25.00 H new ATOM 0 HA THR A 12 12.686 5.867 -10.666 1.00 25.00 H new ATOM 0 HB THR A 12 11.671 3.000 -10.419 1.00 25.00 H new ATOM 0 HG1 THR A 12 11.971 3.966 -8.320 1.00 25.00 H new ATOM 0 HG21 THR A 12 14.038 2.327 -10.593 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.497 3.210 -12.040 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.504 4.030 -10.822 1.00 25.00 H new ATOM 163 N SER A 13 12.077 5.530 -13.123 1.00 25.00 N ATOM 164 CA SER A 13 11.667 5.431 -14.506 1.00 25.00 C ATOM 165 C SER A 13 11.908 3.987 -14.932 1.00 25.00 C ATOM 166 O SER A 13 12.977 3.380 -14.656 1.00 25.00 O ATOM 167 CB SER A 13 12.535 6.362 -15.373 1.00 25.00 C ATOM 168 OG SER A 13 13.937 6.237 -15.082 1.00 25.00 O ATOM 0 H SER A 13 12.912 6.096 -12.972 1.00 25.00 H new ATOM 0 HA SER A 13 10.622 5.716 -14.625 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.364 6.136 -16.426 1.00 25.00 H new ATOM 0 HB3 SER A 13 12.225 7.395 -15.214 1.00 25.00 H new ATOM 0 HG SER A 13 14.171 5.289 -15.001 1.00 25.00 H new ATOM 174 N CYS A 14 10.924 3.438 -15.602 1.00 25.00 N ATOM 175 CA CYS A 14 10.969 2.051 -16.001 1.00 25.00 C ATOM 176 C CYS A 14 10.338 1.902 -17.396 1.00 25.00 C ATOM 177 O CYS A 14 9.650 2.798 -17.899 1.00 25.00 O ATOM 178 CB CYS A 14 10.112 1.204 -15.054 1.00 25.00 C ATOM 179 SG CYS A 14 8.426 1.898 -14.885 1.00 25.00 S ATOM 0 H CYS A 14 10.078 3.933 -15.884 1.00 25.00 H new ATOM 0 HA CYS A 14 12.010 1.727 -15.988 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.051 0.183 -15.430 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.588 1.155 -14.075 1.00 25.00 H new ATOM 184 N SER A 15 10.494 0.702 -17.962 1.00 25.00 N ATOM 185 CA SER A 15 9.877 0.375 -19.271 1.00 25.00 C ATOM 186 C SER A 15 9.140 -0.978 -19.107 1.00 25.00 C ATOM 187 O SER A 15 8.360 -1.318 -19.956 1.00 25.00 O ATOM 188 CB SER A 15 10.977 0.273 -20.375 1.00 25.00 C ATOM 189 OG SER A 15 11.964 1.265 -20.253 1.00 25.00 O ATOM 0 H SER A 15 11.034 -0.058 -17.548 1.00 25.00 H new ATOM 0 HA SER A 15 9.178 1.154 -19.576 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.447 -0.709 -20.324 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.509 0.351 -21.356 1.00 25.00 H new ATOM 0 HG SER A 15 12.628 1.155 -20.966 1.00 25.00 H new ATOM 195 N GLN A 16 9.365 -1.688 -18.028 1.00 25.00 N ATOM 196 CA GLN A 16 8.692 -2.959 -17.727 1.00 25.00 C ATOM 197 C GLN A 16 8.580 -3.111 -16.225 1.00 25.00 C ATOM 198 O GLN A 16 9.357 -2.486 -15.462 1.00 25.00 O ATOM 199 CB GLN A 16 9.470 -4.138 -18.314 1.00 25.00 C ATOM 200 CG GLN A 16 10.807 -4.407 -17.690 1.00 25.00 C ATOM 201 CD GLN A 16 11.566 -5.554 -18.354 1.00 25.00 C ATOM 202 OE1 GLN A 16 10.960 -6.469 -18.976 1.00 25.00 O ATOM 203 NE2 GLN A 16 12.902 -5.513 -18.218 1.00 25.00 N ATOM 0 H GLN A 16 10.032 -1.405 -17.310 1.00 25.00 H new ATOM 0 HA GLN A 16 7.699 -2.952 -18.176 1.00 25.00 H new ATOM 0 HB2 GLN A 16 8.859 -5.036 -18.222 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.616 -3.960 -19.379 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.413 -3.502 -17.742 1.00 25.00 H new ATOM 0 HG3 GLN A 16 10.667 -4.637 -16.634 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.339 -4.748 -17.704 1.00 25.00 H new ATOM 0 HE22 GLN A 16 13.479 -6.247 -18.629 1.00 25.00 H new ATOM 212 N ASP A 17 7.653 -3.958 -15.809 1.00 25.00 N ATOM 213 CA ASP A 17 7.422 -4.227 -14.357 1.00 25.00 C ATOM 214 C ASP A 17 8.643 -4.820 -13.714 1.00 25.00 C ATOM 215 O ASP A 17 8.858 -4.672 -12.518 1.00 25.00 O ATOM 216 CB ASP A 17 6.291 -5.257 -14.150 1.00 25.00 C ATOM 217 CG ASP A 17 4.901 -4.760 -14.595 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.785 -3.596 -15.032 1.00 25.00 O ATOM 219 OD2 ASP A 17 3.981 -5.566 -14.550 1.00 25.00 O ATOM 0 H ASP A 17 7.039 -4.480 -16.435 1.00 25.00 H new ATOM 0 HA ASP A 17 7.166 -3.266 -13.911 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.535 -6.165 -14.702 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.248 -5.527 -13.095 1.00 25.00 H new ATOM 224 N SER A 18 9.437 -5.592 -14.481 1.00 25.00 N ATOM 225 CA SER A 18 10.626 -6.238 -13.889 1.00 25.00 C ATOM 226 C SER A 18 11.737 -5.202 -13.508 1.00 25.00 C ATOM 227 O SER A 18 12.709 -5.559 -12.793 1.00 25.00 O ATOM 228 CB SER A 18 11.249 -7.285 -14.837 1.00 25.00 C ATOM 229 OG SER A 18 12.193 -8.157 -14.148 1.00 25.00 O ATOM 0 H SER A 18 9.287 -5.779 -15.472 1.00 25.00 H new ATOM 0 HA SER A 18 10.266 -6.730 -12.986 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.457 -7.888 -15.281 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.758 -6.775 -15.655 1.00 25.00 H new ATOM 0 HG SER A 18 12.688 -7.640 -13.479 1.00 25.00 H new ATOM 235 N ASP A 19 11.609 -3.961 -13.995 1.00 25.00 N ATOM 236 CA ASP A 19 12.540 -2.914 -13.586 1.00 25.00 C ATOM 237 C ASP A 19 12.174 -2.388 -12.163 1.00 25.00 C ATOM 238 O ASP A 19 12.909 -1.607 -11.566 1.00 25.00 O ATOM 239 CB ASP A 19 12.470 -1.702 -14.520 1.00 25.00 C ATOM 240 CG ASP A 19 12.789 -2.039 -15.990 1.00 25.00 C ATOM 241 OD1 ASP A 19 13.486 -3.050 -16.270 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.281 -1.319 -16.872 1.00 50.00 O ATOM 0 H ASP A 19 10.889 -3.667 -14.655 1.00 25.00 H new ATOM 0 HA ASP A 19 13.535 -3.359 -13.610 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.472 -1.267 -14.464 1.00 25.00 H new ATOM 0 HB3 ASP A 19 13.169 -0.943 -14.170 1.00 25.00 H new ATOM 247 N CYS A 20 11.042 -2.802 -11.619 1.00 25.00 N ATOM 248 CA CYS A 20 10.542 -2.242 -10.381 1.00 25.00 C ATOM 249 C CYS A 20 10.691 -3.117 -9.113 1.00 25.00 C ATOM 250 O CYS A 20 11.101 -4.290 -9.189 1.00 25.00 O ATOM 251 CB CYS A 20 9.070 -1.821 -10.538 1.00 25.00 C ATOM 252 SG CYS A 20 8.869 -0.627 -11.895 1.00 25.00 S ATOM 0 H CYS A 20 10.450 -3.529 -12.021 1.00 25.00 H new ATOM 0 HA CYS A 20 11.192 -1.385 -10.207 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.456 -2.701 -10.730 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.714 -1.381 -9.607 1.00 25.00 H new ATOM 257 N LEU A 21 10.388 -2.533 -7.960 1.00 25.00 N ATOM 258 CA LEU A 21 10.432 -3.270 -6.735 1.00 25.00 C ATOM 259 C LEU A 21 9.317 -4.327 -6.692 1.00 25.00 C ATOM 260 O LEU A 21 8.406 -4.363 -7.544 1.00 25.00 O ATOM 261 CB LEU A 21 10.307 -2.321 -5.581 1.00 25.00 C ATOM 262 CG LEU A 21 11.418 -1.270 -5.441 1.00 25.00 C ATOM 263 CD1 LEU A 21 11.044 -0.236 -4.358 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.770 -1.892 -5.063 1.00 25.00 C ATOM 0 H LEU A 21 10.112 -1.556 -7.863 1.00 25.00 H new ATOM 0 HA LEU A 21 11.386 -3.793 -6.668 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.353 -1.801 -5.668 1.00 25.00 H new ATOM 0 HB3 LEU A 21 10.270 -2.904 -4.661 1.00 25.00 H new ATOM 0 HG LEU A 21 11.515 -0.793 -6.416 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.841 0.503 -4.270 1.00 25.00 H new ATOM 0 HD12 LEU A 21 10.116 0.263 -4.636 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.911 -0.742 -3.402 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.521 -1.106 -4.977 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.677 -2.412 -4.109 1.00 25.00 H new ATOM 0 HD23 LEU A 21 13.073 -2.600 -5.834 1.00 25.00 H new ATOM 276 N ALA A 22 9.411 -5.212 -5.724 1.00 25.00 N ATOM 277 CA ALA A 22 8.453 -6.300 -5.593 1.00 25.00 C ATOM 278 C ALA A 22 7.016 -5.838 -5.358 1.00 25.00 C ATOM 279 O ALA A 22 6.758 -5.096 -4.390 1.00 25.00 O ATOM 280 CB ALA A 22 8.901 -7.243 -4.488 1.00 25.00 C ATOM 0 H ALA A 22 10.141 -5.204 -5.012 1.00 25.00 H new ATOM 0 HA ALA A 22 8.438 -6.820 -6.551 1.00 25.00 H new ATOM 0 HB1 ALA A 22 8.183 -8.057 -4.391 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.881 -7.651 -4.733 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.961 -6.698 -3.546 1.00 25.00 H new ATOM 286 N GLY A 23 6.091 -6.278 -6.211 1.00 25.00 N ATOM 287 CA GLY A 23 4.669 -5.968 -6.037 1.00 25.00 C ATOM 288 C GLY A 23 4.248 -4.688 -6.768 1.00 25.00 C ATOM 289 O GLY A 23 3.063 -4.456 -6.989 1.00 25.00 O ATOM 0 H GLY A 23 6.299 -6.850 -7.029 1.00 25.00 H new ATOM 0 HA2 GLY A 23 4.072 -6.803 -6.403 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.452 -5.862 -4.974 1.00 25.00 H new ATOM 293 N CYS A 24 5.267 -3.914 -7.215 1.00 25.00 N ATOM 294 CA CYS A 24 5.097 -2.692 -7.937 1.00 25.00 C ATOM 295 C CYS A 24 5.059 -3.058 -9.406 1.00 25.00 C ATOM 296 O CYS A 24 5.576 -4.125 -9.781 1.00 25.00 O ATOM 297 CB CYS A 24 6.262 -1.759 -7.695 1.00 25.00 C ATOM 298 SG CYS A 24 6.843 -1.708 -5.959 1.00 25.00 S ATOM 0 H CYS A 24 6.246 -4.156 -7.063 1.00 25.00 H new ATOM 0 HA CYS A 24 4.186 -2.187 -7.616 1.00 25.00 H new ATOM 0 HB2 CYS A 24 7.092 -2.060 -8.334 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.975 -0.752 -7.999 1.00 25.00 H new ATOM 303 N VAL A 25 4.517 -2.174 -10.220 1.00 25.00 N ATOM 304 CA VAL A 25 4.405 -2.340 -11.697 1.00 25.00 C ATOM 305 C VAL A 25 4.964 -1.101 -12.361 1.00 25.00 C ATOM 306 O VAL A 25 5.235 -0.122 -11.691 1.00 25.00 O ATOM 307 CB VAL A 25 2.860 -2.507 -12.124 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.357 -3.876 -11.699 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.975 -1.336 -11.466 1.00 25.00 C ATOM 0 H VAL A 25 4.126 -1.292 -9.888 1.00 25.00 H new ATOM 0 HA VAL A 25 4.957 -3.228 -12.005 1.00 25.00 H new ATOM 0 HB VAL A 25 2.772 -2.428 -13.208 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.312 -3.986 -11.989 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.952 -4.649 -12.185 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.446 -3.977 -10.617 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.933 -1.458 -11.761 1.00 25.00 H new ATOM 0 HG22 VAL A 25 2.053 -1.387 -10.380 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.338 -0.368 -11.811 1.00 25.00 H new ATOM 319 N CYS A 26 5.098 -1.140 -13.671 1.00 25.00 N ATOM 320 CA CYS A 26 5.497 0.061 -14.419 1.00 25.00 C ATOM 321 C CYS A 26 4.181 0.723 -14.904 1.00 25.00 C ATOM 322 O CYS A 26 3.329 0.068 -15.529 1.00 25.00 O ATOM 323 CB CYS A 26 6.428 -0.299 -15.597 1.00 25.00 C ATOM 324 SG CYS A 26 7.324 1.094 -16.381 1.00 25.00 S ATOM 0 H CYS A 26 4.942 -1.970 -14.243 1.00 25.00 H new ATOM 0 HA CYS A 26 6.067 0.748 -13.794 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.163 -1.022 -15.243 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.833 -0.797 -16.363 1.00 25.00 H new ATOM 329 N GLY A 27 3.987 1.991 -14.535 1.00 25.00 N ATOM 330 CA GLY A 27 2.753 2.685 -14.852 1.00 25.00 C ATOM 331 C GLY A 27 2.739 3.383 -16.207 1.00 25.00 C ATOM 332 O GLY A 27 3.760 3.395 -16.904 1.00 25.00 O ATOM 0 H GLY A 27 4.668 2.549 -14.020 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.932 1.969 -14.820 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.560 3.426 -14.076 1.00 25.00 H new ATOM 336 N PRO A 28 1.625 4.012 -16.615 1.00 25.00 N ATOM 337 CA PRO A 28 1.559 4.670 -17.924 1.00 25.00 C ATOM 338 C PRO A 28 2.255 6.023 -17.951 1.00 25.00 C ATOM 339 O PRO A 28 2.488 6.653 -18.959 1.00 25.00 O ATOM 340 CB PRO A 28 0.062 4.810 -18.156 1.00 25.00 C ATOM 341 CG PRO A 28 -0.540 4.956 -16.786 1.00 25.00 C ATOM 342 CD PRO A 28 0.329 4.093 -15.910 1.00 25.00 C ATOM 0 HA PRO A 28 2.074 4.100 -18.697 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.160 5.677 -18.778 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.339 3.937 -18.671 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.532 5.995 -16.456 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.578 4.624 -16.769 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.446 4.530 -14.918 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.108 3.104 -15.773 1.00 25.00 H new ATOM 350 N ASN A 29 2.643 6.451 -16.759 1.00 25.00 N ATOM 351 CA ASN A 29 3.493 7.645 -16.568 1.00 25.00 C ATOM 352 C ASN A 29 4.988 7.292 -16.844 1.00 25.00 C ATOM 353 O ASN A 29 5.836 8.173 -16.919 1.00 25.00 O ATOM 354 CB ASN A 29 3.297 8.146 -15.118 1.00 25.00 C ATOM 355 CG ASN A 29 3.692 7.124 -14.056 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.989 6.004 -14.371 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.618 7.460 -12.836 1.00 25.00 N ATOM 0 H ASN A 29 2.384 5.988 -15.888 1.00 25.00 H new ATOM 0 HA ASN A 29 3.209 8.431 -17.267 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.885 9.052 -14.974 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.251 8.419 -14.976 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.812 6.775 -12.106 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.364 8.415 -12.585 1.00 25.00 H new ATOM 364 N GLY A 30 5.259 6.005 -16.988 1.00 25.00 N ATOM 365 CA GLY A 30 6.586 5.548 -17.351 1.00 25.00 C ATOM 366 C GLY A 30 7.469 5.309 -16.180 1.00 25.00 C ATOM 367 O GLY A 30 8.710 5.265 -16.271 1.00 25.00 O ATOM 0 H GLY A 30 4.575 5.259 -16.858 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.500 4.626 -17.926 1.00 25.00 H new ATOM 0 HA3 GLY A 30 7.051 6.288 -18.003 1.00 25.00 H new ATOM 371 N PHE A 31 6.825 5.221 -15.041 1.00 25.00 N ATOM 372 CA PHE A 31 7.471 5.110 -13.739 1.00 25.00 C ATOM 373 C PHE A 31 6.921 3.933 -12.951 1.00 25.00 C ATOM 374 O PHE A 31 5.788 3.581 -13.135 1.00 25.00 O ATOM 375 CB PHE A 31 7.183 6.357 -12.919 1.00 25.00 C ATOM 376 CG PHE A 31 8.014 7.520 -13.299 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.345 7.605 -12.865 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.501 8.561 -14.060 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.142 8.742 -13.173 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.272 9.703 -14.349 1.00 25.00 C ATOM 381 CZ PHE A 31 9.599 9.788 -13.924 1.00 25.00 C ATOM 0 H PHE A 31 5.807 5.224 -14.984 1.00 25.00 H new ATOM 0 HA PHE A 31 8.539 4.979 -13.916 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.131 6.620 -13.031 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.345 6.134 -11.865 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.770 6.796 -12.289 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.491 8.494 -14.438 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.164 8.797 -12.828 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.834 10.519 -14.904 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.198 10.651 -14.172 1.00 25.00 H new ATOM 391 N CYS A 32 7.730 3.392 -12.062 1.00 25.00 N ATOM 392 CA CYS A 32 7.293 2.355 -11.126 1.00 25.00 C ATOM 393 C CYS A 32 6.174 2.880 -10.235 1.00 25.00 C ATOM 394 O CYS A 32 6.152 4.079 -9.910 1.00 25.00 O ATOM 395 CB CYS A 32 8.432 1.892 -10.274 1.00 25.00 C ATOM 396 SG CYS A 32 9.744 1.082 -11.199 1.00 25.00 S ATOM 0 H CYS A 32 8.711 3.654 -11.962 1.00 25.00 H new ATOM 0 HA CYS A 32 6.924 1.512 -11.710 1.00 25.00 H new ATOM 0 HB2 CYS A 32 8.849 2.748 -9.744 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.053 1.203 -9.519 1.00 25.00 H new ATOM 401 N GLY A 33 5.302 1.995 -9.800 1.00 25.00 N ATOM 402 CA GLY A 33 4.217 2.371 -8.909 1.00 25.00 C ATOM 403 C GLY A 33 3.373 1.210 -8.523 1.00 25.00 C ATOM 404 O GLY A 33 3.849 0.070 -8.676 1.00 50.00 O ATOM 405 OXT GLY A 33 2.265 1.419 -7.966 1.00 50.00 O ATOM 0 H GLY A 33 5.321 1.006 -10.048 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.630 2.831 -8.011 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.595 3.123 -9.395 1.00 25.00 H new