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= 0.518 K(o=1,f=-2.2) USER MOD Set 1.2: A 12 THR OG1 : rot 78:sc= 0.494 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -0.2 K(o=-0.2,f=-8.2!) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 4.207 0.293 -2.466 1.00 25.00 N ATOM 11 CA CYS A 2 5.659 0.219 -2.228 1.00 25.00 C ATOM 12 C CYS A 2 6.300 1.607 -2.169 1.00 25.00 C ATOM 13 O CYS A 2 5.672 2.544 -2.654 1.00 25.00 O ATOM 14 CB CYS A 2 6.317 -0.607 -3.333 1.00 25.00 C ATOM 15 SG CYS A 2 5.559 -0.470 -4.981 1.00 25.00 S ATOM 0 HA CYS A 2 5.815 -0.258 -1.260 1.00 25.00 H new ATOM 0 HB2 CYS A 2 7.363 -0.310 -3.409 1.00 25.00 H new ATOM 0 HB3 CYS A 2 6.304 -1.655 -3.034 1.00 25.00 H new ATOM 20 N PRO A 3 7.498 1.762 -1.593 1.00 25.00 N ATOM 21 CA PRO A 3 8.088 3.132 -1.527 1.00 25.00 C ATOM 22 C PRO A 3 8.672 3.664 -2.857 1.00 25.00 C ATOM 23 O PRO A 3 9.880 3.745 -3.042 1.00 25.00 O ATOM 24 CB PRO A 3 9.173 2.996 -0.470 1.00 25.00 C ATOM 25 CG PRO A 3 9.653 1.611 -0.637 1.00 25.00 C ATOM 26 CD PRO A 3 8.367 0.789 -0.936 1.00 25.00 C ATOM 0 HA PRO A 3 7.317 3.867 -1.295 1.00 25.00 H new ATOM 0 HB2 PRO A 3 9.974 3.719 -0.624 1.00 25.00 H new ATOM 0 HB3 PRO A 3 8.779 3.165 0.532 1.00 25.00 H new ATOM 0 HG2 PRO A 3 10.372 1.535 -1.453 1.00 25.00 H new ATOM 0 HG3 PRO A 3 10.153 1.253 0.263 1.00 25.00 H new ATOM 0 HD2 PRO A 3 8.575 -0.065 -1.580 1.00 25.00 H new ATOM 0 HD3 PRO A 3 7.917 0.398 -0.023 1.00 25.00 H new ATOM 34 N GLN A 4 7.780 3.955 -3.771 1.00 25.00 N ATOM 35 CA GLN A 4 8.083 4.541 -5.057 1.00 25.00 C ATOM 36 C GLN A 4 7.136 5.716 -5.173 1.00 25.00 C ATOM 37 O GLN A 4 6.788 6.178 -6.256 1.00 25.00 O ATOM 38 CB GLN A 4 7.786 3.507 -6.151 1.00 25.00 C ATOM 39 CG GLN A 4 8.844 2.332 -6.209 1.00 25.00 C ATOM 40 CD GLN A 4 10.089 2.654 -6.934 1.00 25.00 C ATOM 41 OE1 GLN A 4 10.229 3.744 -7.525 1.00 25.00 O ATOM 42 NE2 GLN A 4 11.031 1.722 -6.917 1.00 25.00 N ATOM 0 H GLN A 4 6.783 3.784 -3.636 1.00 25.00 H new ATOM 0 HA GLN A 4 9.124 4.848 -5.158 1.00 25.00 H new ATOM 0 HB2 GLN A 4 6.795 3.086 -5.983 1.00 25.00 H new ATOM 0 HB3 GLN A 4 7.759 4.010 -7.118 1.00 25.00 H new ATOM 0 HG2 GLN A 4 9.099 2.041 -5.190 1.00 25.00 H new ATOM 0 HG3 GLN A 4 8.379 1.466 -6.681 1.00 25.00 H new ATOM 0 HE21 GLN A 4 10.872 0.845 -6.420 1.00 25.00 H new ATOM 0 HE22 GLN A 4 11.915 1.881 -7.401 1.00 25.00 H new ATOM 51 N GLY A 5 6.693 6.215 -4.028 1.00 25.00 N ATOM 52 CA GLY A 5 5.804 7.376 -4.026 1.00 25.00 C ATOM 53 C GLY A 5 5.679 8.013 -2.672 1.00 25.00 C ATOM 54 O GLY A 5 4.583 8.216 -2.163 1.00 25.00 O ATOM 0 H GLY A 5 6.926 5.847 -3.106 1.00 25.00 H new ATOM 0 HA2 GLY A 5 6.177 8.114 -4.736 1.00 25.00 H new ATOM 0 HA3 GLY A 5 4.816 7.072 -4.372 1.00 25.00 H new ATOM 58 N ARG A 6 6.812 8.300 -2.091 1.00 25.00 N ATOM 59 CA ARG A 6 6.852 8.919 -0.767 1.00 25.00 C ATOM 60 C ARG A 6 7.417 10.316 -0.981 1.00 25.00 C ATOM 61 O ARG A 6 7.818 10.627 -2.087 1.00 25.00 O ATOM 62 CB ARG A 6 7.746 8.145 0.214 1.00 25.00 C ATOM 63 CG ARG A 6 7.405 6.659 0.346 1.00 25.00 C ATOM 64 CD ARG A 6 6.772 6.328 1.690 1.00 25.00 C ATOM 65 NE ARG A 6 5.304 6.362 1.640 1.00 25.00 N ATOM 66 CZ ARG A 6 4.484 6.031 2.615 1.00 25.00 C ATOM 67 NH1 ARG A 6 4.917 5.603 3.770 1.00 25.00 N ATOM 68 NH2 ARG A 6 3.187 6.100 2.401 1.00 25.00 N ATOM 0 H ARG A 6 7.728 8.120 -2.503 1.00 25.00 H new ATOM 0 HA ARG A 6 5.854 8.929 -0.328 1.00 25.00 H new ATOM 0 HB2 ARG A 6 8.783 8.240 -0.107 1.00 25.00 H new ATOM 0 HB3 ARG A 6 7.673 8.610 1.197 1.00 25.00 H new ATOM 0 HG2 ARG A 6 6.723 6.373 -0.455 1.00 25.00 H new ATOM 0 HG3 ARG A 6 8.312 6.068 0.219 1.00 25.00 H new ATOM 0 HD2 ARG A 6 7.099 5.338 2.009 1.00 25.00 H new ATOM 0 HD3 ARG A 6 7.124 7.037 2.439 1.00 25.00 H new ATOM 0 HE ARG A 6 4.880 6.672 0.766 1.00 25.00 H new ATOM 0 HH11 ARG A 6 5.919 5.517 3.939 1.00 25.00 H new ATOM 0 HH12 ARG A 6 4.253 5.355 4.504 1.00 25.00 H new ATOM 0 HH21 ARG A 6 2.835 6.405 1.494 1.00 25.00 H new ATOM 0 HH22 ARG A 6 2.534 5.848 3.143 1.00 25.00 H new ATOM 82 N GLY A 7 7.482 11.088 0.125 1.00 25.00 N ATOM 83 CA GLY A 7 8.022 12.429 0.031 1.00 25.00 C ATOM 84 C GLY A 7 9.371 12.479 -0.650 1.00 25.00 C ATOM 85 O GLY A 7 9.523 13.226 -1.590 1.00 25.00 O ATOM 0 H GLY A 7 7.175 10.804 1.055 1.00 25.00 H new ATOM 0 HA2 GLY A 7 7.321 13.059 -0.517 1.00 25.00 H new ATOM 0 HA3 GLY A 7 8.112 12.849 1.033 1.00 25.00 H new ATOM 89 N ASP A 8 10.379 11.753 -0.187 1.00 25.00 N ATOM 90 CA ASP A 8 11.708 11.788 -0.815 1.00 25.00 C ATOM 91 C ASP A 8 11.945 10.585 -1.785 1.00 25.00 C ATOM 92 O ASP A 8 13.016 10.493 -2.423 1.00 25.00 O ATOM 93 CB ASP A 8 12.799 11.837 0.242 1.00 25.00 C ATOM 94 CG ASP A 8 12.842 13.202 0.975 1.00 25.00 C ATOM 95 OD1 ASP A 8 12.935 14.255 0.318 1.00 25.00 O ATOM 96 OD2 ASP A 8 12.814 13.184 2.237 1.00 25.00 O ATOM 0 H ASP A 8 10.310 11.132 0.619 1.00 25.00 H new ATOM 0 HA ASP A 8 11.749 12.697 -1.415 1.00 25.00 H new ATOM 0 HB2 ASP A 8 12.635 11.041 0.969 1.00 25.00 H new ATOM 0 HB3 ASP A 8 13.765 11.647 -0.226 1.00 25.00 H new ATOM 101 N TRP A 9 10.995 9.679 -1.862 1.00 25.00 N ATOM 102 CA TRP A 9 11.144 8.494 -2.734 1.00 25.00 C ATOM 103 C TRP A 9 10.408 8.801 -3.997 1.00 25.00 C ATOM 104 O TRP A 9 9.243 8.440 -4.147 1.00 25.00 O ATOM 105 CB TRP A 9 10.597 7.188 -2.147 1.00 25.00 C ATOM 106 CG TRP A 9 11.484 6.562 -1.147 1.00 25.00 C ATOM 107 CD1 TRP A 9 12.174 5.400 -1.266 1.00 25.00 C ATOM 108 CD2 TRP A 9 11.818 7.092 0.145 1.00 25.00 C ATOM 109 NE1 TRP A 9 12.932 5.157 -0.151 1.00 25.00 N ATOM 110 CE2 TRP A 9 12.742 6.186 0.737 1.00 25.00 C ATOM 111 CE3 TRP A 9 11.448 8.245 0.869 1.00 25.00 C ATOM 112 CZ2 TRP A 9 13.320 6.416 2.007 1.00 25.00 C ATOM 113 CZ3 TRP A 9 11.996 8.464 2.138 1.00 25.00 C ATOM 114 CH2 TRP A 9 12.925 7.555 2.697 1.00 25.00 C ATOM 0 H TRP A 9 10.116 9.722 -1.346 1.00 25.00 H new ATOM 0 HA TRP A 9 12.211 8.320 -2.877 1.00 25.00 H new ATOM 0 HB2 TRP A 9 9.629 7.386 -1.686 1.00 25.00 H new ATOM 0 HB3 TRP A 9 10.425 6.481 -2.958 1.00 25.00 H new ATOM 0 HD1 TRP A 9 12.131 4.751 -2.128 1.00 25.00 H new ATOM 0 HE1 TRP A 9 13.536 4.348 -0.005 1.00 25.00 H new ATOM 0 HE3 TRP A 9 10.748 8.952 0.448 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 14.042 5.731 2.425 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 11.705 9.340 2.699 1.00 25.00 H new ATOM 0 HH2 TRP A 9 13.334 7.750 3.677 1.00 25.00 H new ATOM 125 N ALA A 10 11.097 9.535 -4.863 1.00 25.00 N ATOM 126 CA ALA A 10 10.578 9.858 -6.180 1.00 25.00 C ATOM 127 C ALA A 10 10.525 8.507 -6.940 1.00 25.00 C ATOM 128 O ALA A 10 11.314 7.573 -6.662 1.00 25.00 O ATOM 129 CB ALA A 10 11.534 10.858 -6.896 1.00 25.00 C ATOM 0 H ALA A 10 12.023 9.918 -4.672 1.00 25.00 H new ATOM 0 HA ALA A 10 9.597 10.331 -6.135 1.00 25.00 H new ATOM 0 HB1 ALA A 10 11.138 11.096 -7.883 1.00 25.00 H new ATOM 0 HB2 ALA A 10 11.612 11.772 -6.307 1.00 25.00 H new ATOM 0 HB3 ALA A 10 12.521 10.407 -6.999 1.00 25.00 H new ATOM 135 N PRO A 11 9.563 8.378 -7.869 1.00 25.00 N ATOM 136 CA PRO A 11 9.478 7.055 -8.554 1.00 25.00 C ATOM 137 C PRO A 11 10.619 6.759 -9.488 1.00 25.00 C ATOM 138 O PRO A 11 11.395 7.626 -9.860 1.00 25.00 O ATOM 139 CB PRO A 11 8.130 7.177 -9.284 1.00 25.00 C ATOM 140 CG PRO A 11 7.889 8.628 -9.516 1.00 25.00 C ATOM 141 CD PRO A 11 8.503 9.315 -8.306 1.00 25.00 C ATOM 0 HA PRO A 11 9.544 6.217 -7.860 1.00 25.00 H new ATOM 0 HB2 PRO A 11 8.153 6.634 -10.229 1.00 25.00 H new ATOM 0 HB3 PRO A 11 7.328 6.744 -8.687 1.00 25.00 H new ATOM 0 HG2 PRO A 11 8.355 8.964 -10.442 1.00 25.00 H new ATOM 0 HG3 PRO A 11 6.824 8.845 -9.598 1.00 25.00 H new ATOM 0 HD2 PRO A 11 8.914 10.291 -8.565 1.00 25.00 H new ATOM 0 HD3 PRO A 11 7.765 9.478 -7.521 1.00 25.00 H new ATOM 149 N THR A 12 10.764 5.492 -9.835 1.00 25.00 N ATOM 150 CA THR A 12 11.834 5.056 -10.747 1.00 25.00 C ATOM 151 C THR A 12 11.330 4.921 -12.214 1.00 25.00 C ATOM 152 O THR A 12 10.294 4.247 -12.449 1.00 25.00 O ATOM 153 CB THR A 12 12.396 3.716 -10.297 1.00 25.00 C ATOM 154 OG1 THR A 12 12.837 3.874 -8.946 1.00 25.00 O ATOM 155 CG2 THR A 12 13.613 3.232 -11.137 1.00 25.00 C ATOM 0 H THR A 12 10.160 4.739 -9.505 1.00 25.00 H new ATOM 0 HA THR A 12 12.610 5.821 -10.716 1.00 25.00 H new ATOM 0 HB THR A 12 11.608 2.972 -10.416 1.00 25.00 H new ATOM 0 HG1 THR A 12 12.063 3.853 -8.345 1.00 25.00 H new ATOM 0 HG21 THR A 12 13.958 2.271 -10.757 1.00 25.00 H new ATOM 0 HG22 THR A 12 13.315 3.124 -12.180 1.00 25.00 H new ATOM 0 HG23 THR A 12 14.419 3.962 -11.063 1.00 25.00 H new ATOM 163 N SER A 13 12.001 5.543 -13.162 1.00 25.00 N ATOM 164 CA SER A 13 11.591 5.458 -14.549 1.00 25.00 C ATOM 165 C SER A 13 11.878 4.045 -14.998 1.00 25.00 C ATOM 166 O SER A 13 12.979 3.479 -14.765 1.00 25.00 O ATOM 167 CB SER A 13 12.390 6.407 -15.429 1.00 25.00 C ATOM 168 OG SER A 13 11.505 7.035 -16.317 1.00 25.00 O ATOM 0 H SER A 13 12.831 6.112 -12.998 1.00 25.00 H new ATOM 0 HA SER A 13 10.538 5.725 -14.635 1.00 25.00 H new ATOM 0 HB2 SER A 13 12.905 7.149 -14.818 1.00 25.00 H new ATOM 0 HB3 SER A 13 13.156 5.860 -15.979 1.00 25.00 H new ATOM 0 HG SER A 13 12.003 7.653 -16.892 1.00 25.00 H new ATOM 174 N CYS A 14 10.911 3.465 -15.676 1.00 25.00 N ATOM 175 CA CYS A 14 10.984 2.088 -16.086 1.00 25.00 C ATOM 176 C CYS A 14 10.438 1.885 -17.521 1.00 25.00 C ATOM 177 O CYS A 14 9.800 2.753 -18.132 1.00 25.00 O ATOM 178 CB CYS A 14 10.070 1.244 -15.185 1.00 25.00 C ATOM 179 SG CYS A 14 8.392 1.965 -15.107 1.00 25.00 S ATOM 0 H CYS A 14 10.053 3.940 -15.957 1.00 25.00 H new ATOM 0 HA CYS A 14 12.033 1.797 -16.028 1.00 25.00 H new ATOM 0 HB2 CYS A 14 10.015 0.225 -15.567 1.00 25.00 H new ATOM 0 HB3 CYS A 14 10.493 1.186 -14.182 1.00 25.00 H new ATOM 184 N SER A 15 10.582 0.642 -17.998 1.00 25.00 N ATOM 185 CA SER A 15 10.021 0.230 -19.313 1.00 25.00 C ATOM 186 C SER A 15 9.223 -1.078 -19.086 1.00 25.00 C ATOM 187 O SER A 15 8.374 -1.404 -19.863 1.00 25.00 O ATOM 188 CB SER A 15 11.151 -0.048 -20.336 1.00 25.00 C ATOM 189 OG SER A 15 12.090 0.988 -20.409 1.00 25.00 O ATOM 0 H SER A 15 11.078 -0.100 -17.504 1.00 25.00 H new ATOM 0 HA SER A 15 9.390 1.027 -19.708 1.00 25.00 H new ATOM 0 HB2 SER A 15 11.659 -0.973 -20.065 1.00 25.00 H new ATOM 0 HB3 SER A 15 10.712 -0.203 -21.321 1.00 25.00 H new ATOM 0 HG SER A 15 12.779 0.759 -21.067 1.00 25.00 H new ATOM 195 N GLN A 16 9.488 -1.795 -18.015 1.00 25.00 N ATOM 196 CA GLN A 16 8.794 -3.045 -17.680 1.00 25.00 C ATOM 197 C GLN A 16 8.644 -3.129 -16.175 1.00 25.00 C ATOM 198 O GLN A 16 9.354 -2.406 -15.427 1.00 25.00 O ATOM 199 CB GLN A 16 9.562 -4.234 -18.244 1.00 25.00 C ATOM 200 CG GLN A 16 10.959 -4.389 -17.741 1.00 25.00 C ATOM 201 CD GLN A 16 12.086 -4.002 -18.699 1.00 25.00 C ATOM 202 OE1 GLN A 16 11.873 -3.504 -19.785 1.00 25.00 O ATOM 203 NE2 GLN A 16 13.320 -4.300 -18.301 1.00 25.00 N ATOM 0 H GLN A 16 10.201 -1.532 -17.335 1.00 25.00 H new ATOM 0 HA GLN A 16 7.800 -3.062 -18.128 1.00 25.00 H new ATOM 0 HB2 GLN A 16 9.008 -5.145 -18.015 1.00 25.00 H new ATOM 0 HB3 GLN A 16 9.592 -4.144 -19.330 1.00 25.00 H new ATOM 0 HG2 GLN A 16 11.062 -3.790 -16.836 1.00 25.00 H new ATOM 0 HG3 GLN A 16 11.102 -5.430 -17.452 1.00 25.00 H new ATOM 0 HE21 GLN A 16 13.473 -4.718 -17.383 1.00 25.00 H new ATOM 0 HE22 GLN A 16 14.113 -4.110 -18.914 1.00 25.00 H new ATOM 212 N ASP A 17 7.747 -4.006 -15.730 1.00 25.00 N ATOM 213 CA ASP A 17 7.506 -4.224 -14.305 1.00 25.00 C ATOM 214 C ASP A 17 8.733 -4.754 -13.602 1.00 25.00 C ATOM 215 O ASP A 17 8.915 -4.583 -12.421 1.00 25.00 O ATOM 216 CB ASP A 17 6.375 -5.249 -14.060 1.00 25.00 C ATOM 217 CG ASP A 17 4.998 -4.792 -14.556 1.00 25.00 C ATOM 218 OD1 ASP A 17 4.850 -3.632 -15.001 1.00 25.00 O ATOM 219 OD2 ASP A 17 4.117 -5.648 -14.606 1.00 25.00 O ATOM 0 H ASP A 17 7.170 -4.582 -16.342 1.00 25.00 H new ATOM 0 HA ASP A 17 7.228 -3.247 -13.909 1.00 25.00 H new ATOM 0 HB2 ASP A 17 6.635 -6.185 -14.554 1.00 25.00 H new ATOM 0 HB3 ASP A 17 6.314 -5.458 -12.992 1.00 25.00 H new ATOM 224 N SER A 18 9.552 -5.495 -14.351 1.00 25.00 N ATOM 225 CA SER A 18 10.776 -6.099 -13.757 1.00 25.00 C ATOM 226 C SER A 18 11.799 -5.013 -13.328 1.00 25.00 C ATOM 227 O SER A 18 12.687 -5.300 -12.504 1.00 25.00 O ATOM 228 CB SER A 18 11.468 -7.078 -14.739 1.00 25.00 C ATOM 229 OG SER A 18 12.685 -7.666 -14.220 1.00 25.00 O ATOM 0 H SER A 18 9.409 -5.695 -15.341 1.00 25.00 H new ATOM 0 HA SER A 18 10.446 -6.650 -12.876 1.00 25.00 H new ATOM 0 HB2 SER A 18 10.770 -7.876 -14.993 1.00 25.00 H new ATOM 0 HB3 SER A 18 11.697 -6.548 -15.664 1.00 25.00 H new ATOM 0 HG SER A 18 13.067 -8.272 -14.889 1.00 25.00 H new ATOM 235 N ASP A 19 11.683 -3.790 -13.860 1.00 25.00 N ATOM 236 CA ASP A 19 12.544 -2.693 -13.381 1.00 25.00 C ATOM 237 C ASP A 19 12.150 -2.275 -11.948 1.00 25.00 C ATOM 238 O ASP A 19 12.896 -1.594 -11.247 1.00 25.00 O ATOM 239 CB ASP A 19 12.379 -1.458 -14.273 1.00 25.00 C ATOM 240 CG ASP A 19 12.906 -1.659 -15.699 1.00 25.00 C ATOM 241 OD1 ASP A 19 14.054 -2.136 -15.853 1.00 50.00 O ATOM 242 OD2 ASP A 19 12.173 -1.305 -16.663 1.00 50.00 O ATOM 0 H ASP A 19 11.026 -3.536 -14.598 1.00 25.00 H new ATOM 0 HA ASP A 19 13.572 -3.054 -13.404 1.00 25.00 H new ATOM 0 HB2 ASP A 19 11.323 -1.191 -14.319 1.00 25.00 H new ATOM 0 HB3 ASP A 19 12.901 -0.617 -13.816 1.00 25.00 H new ATOM 247 N CYS A 20 10.962 -2.643 -11.520 1.00 25.00 N ATOM 248 CA CYS A 20 10.423 -2.154 -10.288 1.00 25.00 C ATOM 249 C CYS A 20 10.601 -3.085 -9.054 1.00 25.00 C ATOM 250 O CYS A 20 11.081 -4.223 -9.186 1.00 25.00 O ATOM 251 CB CYS A 20 8.926 -1.823 -10.491 1.00 25.00 C ATOM 252 SG CYS A 20 8.677 -0.749 -11.932 1.00 25.00 S ATOM 0 H CYS A 20 10.351 -3.288 -12.021 1.00 25.00 H new ATOM 0 HA CYS A 20 11.006 -1.266 -10.044 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.362 -2.746 -10.621 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.535 -1.334 -9.599 1.00 25.00 H new ATOM 257 N LEU A 21 10.194 -2.606 -7.883 1.00 25.00 N ATOM 258 CA LEU A 21 10.235 -3.436 -6.712 1.00 25.00 C ATOM 259 C LEU A 21 9.102 -4.486 -6.761 1.00 25.00 C ATOM 260 O LEU A 21 8.223 -4.446 -7.624 1.00 25.00 O ATOM 261 CB LEU A 21 10.081 -2.574 -5.496 1.00 25.00 C ATOM 262 CG LEU A 21 11.227 -1.613 -5.171 1.00 25.00 C ATOM 263 CD1 LEU A 21 10.749 -0.554 -4.148 1.00 25.00 C ATOM 264 CD2 LEU A 21 12.465 -2.325 -4.617 1.00 25.00 C ATOM 0 H LEU A 21 9.840 -1.661 -7.733 1.00 25.00 H new ATOM 0 HA LEU A 21 11.190 -3.960 -6.673 1.00 25.00 H new ATOM 0 HB2 LEU A 21 9.170 -1.987 -5.611 1.00 25.00 H new ATOM 0 HB3 LEU A 21 9.933 -3.227 -4.636 1.00 25.00 H new ATOM 0 HG LEU A 21 11.516 -1.140 -6.109 1.00 25.00 H new ATOM 0 HD11 LEU A 21 11.569 0.128 -3.920 1.00 25.00 H new ATOM 0 HD12 LEU A 21 9.916 0.008 -4.569 1.00 25.00 H new ATOM 0 HD13 LEU A 21 10.426 -1.051 -3.234 1.00 25.00 H new ATOM 0 HD21 LEU A 21 13.243 -1.591 -4.406 1.00 25.00 H new ATOM 0 HD22 LEU A 21 12.202 -2.850 -3.698 1.00 25.00 H new ATOM 0 HD23 LEU A 21 12.832 -3.041 -5.352 1.00 25.00 H new ATOM 276 N ALA A 22 9.177 -5.440 -5.866 1.00 25.00 N ATOM 277 CA ALA A 22 8.175 -6.494 -5.802 1.00 25.00 C ATOM 278 C ALA A 22 6.786 -5.971 -5.459 1.00 25.00 C ATOM 279 O ALA A 22 6.655 -5.249 -4.456 1.00 25.00 O ATOM 280 CB ALA A 22 8.630 -7.560 -4.806 1.00 25.00 C ATOM 0 H ALA A 22 9.918 -5.515 -5.169 1.00 25.00 H new ATOM 0 HA ALA A 22 8.086 -6.935 -6.795 1.00 25.00 H new ATOM 0 HB1 ALA A 22 7.883 -8.352 -4.754 1.00 25.00 H new ATOM 0 HB2 ALA A 22 9.582 -7.980 -5.132 1.00 25.00 H new ATOM 0 HB3 ALA A 22 8.750 -7.110 -3.821 1.00 25.00 H new ATOM 286 N GLY A 23 5.773 -6.324 -6.265 1.00 25.00 N ATOM 287 CA GLY A 23 4.406 -5.931 -5.951 1.00 25.00 C ATOM 288 C GLY A 23 4.040 -4.609 -6.624 1.00 25.00 C ATOM 289 O GLY A 23 2.877 -4.218 -6.605 1.00 25.00 O ATOM 0 H GLY A 23 5.878 -6.870 -7.120 1.00 25.00 H new ATOM 0 HA2 GLY A 23 3.717 -6.710 -6.277 1.00 25.00 H new ATOM 0 HA3 GLY A 23 4.292 -5.836 -4.871 1.00 25.00 H new ATOM 293 N CYS A 24 5.049 -4.001 -7.302 1.00 25.00 N ATOM 294 CA CYS A 24 4.906 -2.744 -7.992 1.00 25.00 C ATOM 295 C CYS A 24 4.914 -3.060 -9.462 1.00 25.00 C ATOM 296 O CYS A 24 5.432 -4.113 -9.845 1.00 25.00 O ATOM 297 CB CYS A 24 6.091 -1.827 -7.677 1.00 25.00 C ATOM 298 SG CYS A 24 6.635 -1.899 -5.932 1.00 25.00 S ATOM 0 H CYS A 24 5.987 -4.396 -7.370 1.00 25.00 H new ATOM 0 HA CYS A 24 3.989 -2.240 -7.686 1.00 25.00 H new ATOM 0 HB2 CYS A 24 6.928 -2.097 -8.321 1.00 25.00 H new ATOM 0 HB3 CYS A 24 5.819 -0.800 -7.921 1.00 25.00 H new ATOM 303 N VAL A 25 4.393 -2.161 -10.273 1.00 25.00 N ATOM 304 CA VAL A 25 4.300 -2.319 -11.754 1.00 25.00 C ATOM 305 C VAL A 25 4.845 -1.072 -12.424 1.00 25.00 C ATOM 306 O VAL A 25 4.955 -0.028 -11.797 1.00 25.00 O ATOM 307 CB VAL A 25 2.779 -2.534 -12.228 1.00 25.00 C ATOM 308 CG1 VAL A 25 2.295 -3.884 -11.775 1.00 25.00 C ATOM 309 CG2 VAL A 25 1.840 -1.394 -11.631 1.00 25.00 C ATOM 0 H VAL A 25 4.009 -1.277 -9.939 1.00 25.00 H new ATOM 0 HA VAL A 25 4.880 -3.197 -12.037 1.00 25.00 H new ATOM 0 HB VAL A 25 2.740 -2.480 -13.316 1.00 25.00 H new ATOM 0 HG11 VAL A 25 1.264 -4.028 -12.097 1.00 25.00 H new ATOM 0 HG12 VAL A 25 2.923 -4.661 -12.211 1.00 25.00 H new ATOM 0 HG13 VAL A 25 2.347 -3.943 -10.688 1.00 25.00 H new ATOM 0 HG21 VAL A 25 0.815 -1.556 -11.963 1.00 25.00 H new ATOM 0 HG22 VAL A 25 1.878 -1.424 -10.542 1.00 25.00 H new ATOM 0 HG23 VAL A 25 2.184 -0.420 -11.979 1.00 25.00 H new ATOM 319 N CYS A 26 5.143 -1.148 -13.723 1.00 25.00 N ATOM 320 CA CYS A 26 5.565 0.029 -14.469 1.00 25.00 C ATOM 321 C CYS A 26 4.261 0.683 -14.960 1.00 25.00 C ATOM 322 O CYS A 26 3.437 0.057 -15.650 1.00 25.00 O ATOM 323 CB CYS A 26 6.496 -0.368 -15.644 1.00 25.00 C ATOM 324 SG CYS A 26 7.315 1.008 -16.534 1.00 25.00 S ATOM 0 H CYS A 26 5.099 -2.006 -14.272 1.00 25.00 H new ATOM 0 HA CYS A 26 6.146 0.721 -13.859 1.00 25.00 H new ATOM 0 HB2 CYS A 26 7.268 -1.033 -15.258 1.00 25.00 H new ATOM 0 HB3 CYS A 26 5.912 -0.941 -16.364 1.00 25.00 H new ATOM 329 N GLY A 27 4.039 1.918 -14.532 1.00 25.00 N ATOM 330 CA GLY A 27 2.788 2.580 -14.800 1.00 25.00 C ATOM 331 C GLY A 27 2.759 3.294 -16.144 1.00 25.00 C ATOM 332 O GLY A 27 3.801 3.377 -16.839 1.00 25.00 O ATOM 0 H GLY A 27 4.711 2.472 -14.001 1.00 25.00 H new ATOM 0 HA2 GLY A 27 1.983 1.846 -14.769 1.00 25.00 H new ATOM 0 HA3 GLY A 27 2.591 3.303 -14.008 1.00 25.00 H new ATOM 336 N PRO A 28 1.622 3.889 -16.543 1.00 25.00 N ATOM 337 CA PRO A 28 1.545 4.549 -17.843 1.00 25.00 C ATOM 338 C PRO A 28 2.205 5.933 -17.872 1.00 25.00 C ATOM 339 O PRO A 28 2.496 6.541 -18.887 1.00 25.00 O ATOM 340 CB PRO A 28 0.050 4.652 -18.095 1.00 25.00 C ATOM 341 CG PRO A 28 -0.566 4.779 -16.715 1.00 25.00 C ATOM 342 CD PRO A 28 0.320 3.933 -15.846 1.00 25.00 C ATOM 0 HA PRO A 28 2.086 3.989 -18.606 1.00 25.00 H new ATOM 0 HB2 PRO A 28 -0.188 5.516 -18.716 1.00 25.00 H new ATOM 0 HB3 PRO A 28 -0.325 3.771 -18.616 1.00 25.00 H new ATOM 0 HG2 PRO A 28 -0.583 5.816 -16.379 1.00 25.00 H new ATOM 0 HG3 PRO A 28 -1.596 4.423 -16.703 1.00 25.00 H new ATOM 0 HD2 PRO A 28 0.421 4.364 -14.850 1.00 25.00 H new ATOM 0 HD3 PRO A 28 -0.093 2.932 -15.720 1.00 25.00 H new ATOM 350 N ASN A 29 2.498 6.409 -16.670 1.00 25.00 N ATOM 351 CA ASN A 29 3.270 7.655 -16.465 1.00 25.00 C ATOM 352 C ASN A 29 4.771 7.393 -16.796 1.00 25.00 C ATOM 353 O ASN A 29 5.552 8.331 -16.967 1.00 25.00 O ATOM 354 CB ASN A 29 3.108 8.107 -14.994 1.00 25.00 C ATOM 355 CG ASN A 29 3.589 7.082 -13.982 1.00 25.00 C ATOM 356 OD1 ASN A 29 3.892 5.988 -14.314 1.00 25.00 O ATOM 357 ND2 ASN A 29 3.568 7.400 -12.745 1.00 25.00 N ATOM 0 H ASN A 29 2.214 5.953 -15.803 1.00 25.00 H new ATOM 0 HA ASN A 29 2.901 8.442 -17.123 1.00 25.00 H new ATOM 0 HB2 ASN A 29 3.659 9.036 -14.846 1.00 25.00 H new ATOM 0 HB3 ASN A 29 2.057 8.326 -14.804 1.00 25.00 H new ATOM 0 HD21 ASN A 29 3.814 6.709 -12.036 1.00 25.00 H new ATOM 0 HD22 ASN A 29 3.306 8.345 -12.466 1.00 25.00 H new ATOM 364 N GLY A 30 5.117 6.119 -16.916 1.00 25.00 N ATOM 365 CA GLY A 30 6.446 5.719 -17.330 1.00 25.00 C ATOM 366 C GLY A 30 7.334 5.426 -16.158 1.00 25.00 C ATOM 367 O GLY A 30 8.581 5.385 -16.249 1.00 25.00 O ATOM 0 H GLY A 30 4.485 5.340 -16.729 1.00 25.00 H new ATOM 0 HA2 GLY A 30 6.378 4.835 -17.963 1.00 25.00 H new ATOM 0 HA3 GLY A 30 6.891 6.510 -17.934 1.00 25.00 H new ATOM 371 N PHE A 31 6.676 5.290 -15.020 1.00 25.00 N ATOM 372 CA PHE A 31 7.341 5.143 -13.742 1.00 25.00 C ATOM 373 C PHE A 31 6.840 3.962 -12.946 1.00 25.00 C ATOM 374 O PHE A 31 5.693 3.614 -13.057 1.00 25.00 O ATOM 375 CB PHE A 31 7.093 6.372 -12.874 1.00 25.00 C ATOM 376 CG PHE A 31 7.915 7.543 -13.226 1.00 25.00 C ATOM 377 CD1 PHE A 31 9.279 7.575 -12.868 1.00 25.00 C ATOM 378 CD2 PHE A 31 7.383 8.607 -13.919 1.00 25.00 C ATOM 379 CE1 PHE A 31 10.075 8.722 -13.201 1.00 25.00 C ATOM 380 CE2 PHE A 31 8.166 9.763 -14.218 1.00 25.00 C ATOM 381 CZ PHE A 31 9.501 9.820 -13.871 1.00 25.00 C ATOM 0 H PHE A 31 5.658 5.279 -14.959 1.00 25.00 H new ATOM 0 HA PHE A 31 8.396 5.004 -13.979 1.00 25.00 H new ATOM 0 HB2 PHE A 31 6.041 6.647 -12.947 1.00 25.00 H new ATOM 0 HB3 PHE A 31 7.282 6.110 -11.833 1.00 25.00 H new ATOM 0 HD1 PHE A 31 9.722 6.740 -12.346 1.00 25.00 H new ATOM 0 HD2 PHE A 31 6.353 8.567 -14.243 1.00 25.00 H new ATOM 0 HE1 PHE A 31 11.122 8.743 -12.936 1.00 25.00 H new ATOM 0 HE2 PHE A 31 7.709 10.602 -14.721 1.00 25.00 H new ATOM 0 HZ PHE A 31 10.094 10.690 -14.109 1.00 25.00 H new ATOM 391 N CYS A 32 7.702 3.401 -12.121 1.00 25.00 N ATOM 392 CA CYS A 32 7.323 2.348 -11.175 1.00 25.00 C ATOM 393 C CYS A 32 6.313 2.863 -10.155 1.00 25.00 C ATOM 394 O CYS A 32 6.418 4.014 -9.728 1.00 25.00 O ATOM 395 CB CYS A 32 8.515 1.835 -10.445 1.00 25.00 C ATOM 396 SG CYS A 32 9.674 0.955 -11.495 1.00 25.00 S ATOM 0 H CYS A 32 8.689 3.657 -12.081 1.00 25.00 H new ATOM 0 HA CYS A 32 6.874 1.543 -11.756 1.00 25.00 H new ATOM 0 HB2 CYS A 32 9.029 2.672 -9.972 1.00 25.00 H new ATOM 0 HB3 CYS A 32 8.184 1.171 -9.646 1.00 25.00 H new ATOM 401 N GLY A 33 5.389 2.016 -9.743 1.00 25.00 N ATOM 402 CA GLY A 33 4.395 2.408 -8.748 1.00 25.00 C ATOM 403 C GLY A 33 3.454 1.301 -8.463 1.00 25.00 C ATOM 404 O GLY A 33 3.742 0.161 -8.892 1.00 50.00 O ATOM 405 OXT GLY A 33 2.409 1.542 -7.797 1.00 50.00 O ATOM 0 H GLY A 33 5.301 1.056 -10.076 1.00 25.00 H new ATOM 0 HA2 GLY A 33 4.897 2.708 -7.828 1.00 25.00 H new ATOM 0 HA3 GLY A 33 3.841 3.276 -9.106 1.00 25.00 H new