USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 223 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 Single : A 4 ASN : amide:sc= -0.756 X(o=-0.76,f=-0.58) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 1.2 (180deg=1.03) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 12.315 21.977 21.782 1.00 0.00 N ATOM 34 CA CYS A 3 12.840 22.691 20.615 1.00 0.00 C ATOM 35 C CYS A 3 12.674 21.879 19.319 1.00 0.00 C ATOM 36 O CYS A 3 12.457 20.664 19.380 1.00 0.00 O ATOM 37 CB CYS A 3 14.281 23.112 20.944 1.00 0.00 C ATOM 38 SG CYS A 3 14.497 24.699 21.797 1.00 0.00 S ATOM 0 HA CYS A 3 12.265 23.594 20.410 1.00 0.00 H new ATOM 0 HB2 CYS A 3 14.730 22.332 21.559 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.845 23.148 20.012 1.00 0.00 H new ATOM 43 N ASN A 4 12.910 22.485 18.150 1.00 0.00 N ATOM 44 CA ASN A 4 13.063 21.769 16.868 1.00 0.00 C ATOM 45 C ASN A 4 14.427 21.043 16.779 1.00 0.00 C ATOM 46 O ASN A 4 15.190 21.187 15.831 1.00 0.00 O ATOM 47 CB ASN A 4 12.703 22.657 15.649 1.00 0.00 C ATOM 48 CG ASN A 4 13.591 23.865 15.376 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.261 23.963 14.357 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.548 24.892 16.202 1.00 0.00 N ATOM 0 H ASN A 4 13.002 23.497 18.061 1.00 0.00 H new ATOM 0 HA ASN A 4 12.322 20.970 16.835 1.00 0.00 H new ATOM 0 HB2 ASN A 4 12.708 22.027 14.760 1.00 0.00 H new ATOM 0 HB3 ASN A 4 11.681 23.013 15.781 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.066 25.743 15.985 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.997 24.835 17.058 1.00 0.00 H new ATOM 57 N LEU A 5 14.756 20.263 17.813 1.00 0.00 N ATOM 58 CA LEU A 5 16.083 19.713 18.068 1.00 0.00 C ATOM 59 C LEU A 5 16.502 18.672 17.041 1.00 0.00 C ATOM 60 O LEU A 5 17.681 18.621 16.702 1.00 0.00 O ATOM 61 CB LEU A 5 16.110 19.113 19.482 1.00 0.00 C ATOM 62 CG LEU A 5 15.875 20.165 20.575 1.00 0.00 C ATOM 63 CD1 LEU A 5 15.870 19.485 21.942 1.00 0.00 C ATOM 64 CD2 LEU A 5 16.986 21.227 20.579 1.00 0.00 C ATOM 0 H LEU A 5 14.075 19.989 18.521 1.00 0.00 H new ATOM 0 HA LEU A 5 16.803 20.528 17.986 1.00 0.00 H new ATOM 0 HB2 LEU A 5 15.347 18.338 19.558 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.073 18.630 19.649 1.00 0.00 H new ATOM 0 HG LEU A 5 14.919 20.647 20.371 1.00 0.00 H new ATOM 0 HD11 LEU A 5 15.703 20.231 22.719 1.00 0.00 H new ATOM 0 HD12 LEU A 5 15.073 18.742 21.976 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.830 18.996 22.109 1.00 0.00 H new ATOM 0 HD21 LEU A 5 16.789 21.957 21.365 1.00 0.00 H new ATOM 0 HD22 LEU A 5 17.947 20.747 20.762 1.00 0.00 H new ATOM 0 HD23 LEU A 5 17.010 21.732 19.613 1.00 0.00 H new ATOM 76 N ARG A 6 15.554 17.916 16.486 1.00 0.00 N ATOM 77 CA ARG A 6 15.831 16.990 15.377 1.00 0.00 C ATOM 78 C ARG A 6 16.295 17.725 14.117 1.00 0.00 C ATOM 79 O ARG A 6 17.032 17.135 13.330 1.00 0.00 O ATOM 80 CB ARG A 6 14.610 16.095 15.102 1.00 0.00 C ATOM 81 CG ARG A 6 14.125 15.247 16.295 1.00 0.00 C ATOM 82 CD ARG A 6 15.160 14.235 16.822 1.00 0.00 C ATOM 83 NE ARG A 6 16.156 14.824 17.738 1.00 0.00 N ATOM 84 CZ ARG A 6 16.021 15.101 19.023 1.00 0.00 C ATOM 85 NH1 ARG A 6 14.911 14.907 19.676 1.00 0.00 N ATOM 86 NH2 ARG A 6 17.024 15.595 19.689 1.00 0.00 N ATOM 0 H ARG A 6 14.579 17.924 16.786 1.00 0.00 H new ATOM 0 HA ARG A 6 16.658 16.347 15.679 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.786 16.727 14.769 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.851 15.425 14.277 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.842 15.915 17.108 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.226 14.707 15.999 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.637 13.430 17.338 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.679 13.786 15.975 1.00 0.00 H new ATOM 0 HE ARG A 6 17.063 15.045 17.327 1.00 0.00 H new ATOM 0 HH11 ARG A 6 14.096 14.525 19.195 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.856 15.137 20.668 1.00 0.00 H new ATOM 0 HH21 ARG A 6 17.913 15.768 19.219 1.00 0.00 H new ATOM 0 HH22 ARG A 6 16.921 15.809 20.681 1.00 0.00 H new ATOM 100 N ARG A 7 15.936 19.011 13.958 1.00 0.00 N ATOM 101 CA ARG A 7 16.449 19.896 12.898 1.00 0.00 C ATOM 102 C ARG A 7 17.709 20.656 13.320 1.00 0.00 C ATOM 103 O ARG A 7 18.647 20.740 12.523 1.00 0.00 O ATOM 104 CB ARG A 7 15.338 20.854 12.430 1.00 0.00 C ATOM 105 CG ARG A 7 14.123 20.098 11.865 1.00 0.00 C ATOM 106 CD ARG A 7 13.053 21.037 11.295 1.00 0.00 C ATOM 107 NE ARG A 7 13.441 21.591 9.983 1.00 0.00 N ATOM 108 CZ ARG A 7 12.625 21.947 9.009 1.00 0.00 C ATOM 109 NH1 ARG A 7 11.331 21.959 9.147 1.00 0.00 N ATOM 110 NH2 ARG A 7 13.093 22.300 7.855 1.00 0.00 N ATOM 0 H ARG A 7 15.268 19.473 14.575 1.00 0.00 H new ATOM 0 HA ARG A 7 16.748 19.268 12.059 1.00 0.00 H new ATOM 0 HB2 ARG A 7 15.020 21.476 13.267 1.00 0.00 H new ATOM 0 HB3 ARG A 7 15.735 21.524 11.667 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.456 19.417 11.082 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.682 19.487 12.653 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.112 20.496 11.195 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.878 21.854 11.995 1.00 0.00 H new ATOM 0 HE ARG A 7 14.439 21.711 9.812 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.910 21.686 10.035 1.00 0.00 H new ATOM 0 HH12 ARG A 7 10.738 22.241 8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.100 22.304 7.693 1.00 0.00 H new ATOM 0 HH22 ARG A 7 12.455 22.574 7.108 1.00 0.00 H new ATOM 124 N CYS A 8 17.767 21.200 14.543 1.00 0.00 N ATOM 125 CA CYS A 8 18.894 21.976 15.048 1.00 0.00 C ATOM 126 C CYS A 8 20.169 21.139 15.253 1.00 0.00 C ATOM 127 O CYS A 8 21.245 21.557 14.835 1.00 0.00 O ATOM 128 CB CYS A 8 18.487 22.621 16.378 1.00 0.00 C ATOM 129 SG CYS A 8 17.173 23.873 16.375 1.00 0.00 S ATOM 0 H CYS A 8 17.010 21.107 15.221 1.00 0.00 H new ATOM 0 HA CYS A 8 19.135 22.728 14.297 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.180 21.822 17.052 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.378 23.078 16.810 1.00 0.00 H new ATOM 134 N GLU A 9 20.079 19.957 15.872 1.00 0.00 N ATOM 135 CA GLU A 9 21.260 19.132 16.182 1.00 0.00 C ATOM 136 C GLU A 9 21.989 18.653 14.914 1.00 0.00 C ATOM 137 O GLU A 9 23.219 18.678 14.873 1.00 0.00 O ATOM 138 CB GLU A 9 20.867 17.958 17.102 1.00 0.00 C ATOM 139 CG GLU A 9 20.442 18.417 18.516 1.00 0.00 C ATOM 140 CD GLU A 9 19.988 17.277 19.449 1.00 0.00 C ATOM 141 OE1 GLU A 9 19.831 16.112 19.005 1.00 0.00 O ATOM 142 OE2 GLU A 9 19.812 17.515 20.670 1.00 0.00 O ATOM 0 H GLU A 9 19.195 19.545 16.172 1.00 0.00 H new ATOM 0 HA GLU A 9 21.973 19.759 16.718 1.00 0.00 H new ATOM 0 HB2 GLU A 9 20.048 17.403 16.644 1.00 0.00 H new ATOM 0 HB3 GLU A 9 21.709 17.272 17.186 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.278 18.939 18.981 1.00 0.00 H new ATOM 0 HG3 GLU A 9 19.629 19.137 18.421 1.00 0.00 H new ATOM 149 N LEU A 10 21.264 18.339 13.834 1.00 0.00 N ATOM 150 CA LEU A 10 21.865 17.931 12.552 1.00 0.00 C ATOM 151 C LEU A 10 22.556 19.085 11.805 1.00 0.00 C ATOM 152 O LEU A 10 23.333 18.842 10.885 1.00 0.00 O ATOM 153 CB LEU A 10 20.811 17.251 11.657 1.00 0.00 C ATOM 154 CG LEU A 10 20.237 15.919 12.179 1.00 0.00 C ATOM 155 CD1 LEU A 10 19.332 15.324 11.100 1.00 0.00 C ATOM 156 CD2 LEU A 10 21.314 14.887 12.518 1.00 0.00 C ATOM 0 H LEU A 10 20.244 18.360 13.821 1.00 0.00 H new ATOM 0 HA LEU A 10 22.651 17.215 12.792 1.00 0.00 H new ATOM 0 HB2 LEU A 10 19.985 17.947 11.510 1.00 0.00 H new ATOM 0 HB3 LEU A 10 21.255 17.073 10.678 1.00 0.00 H new ATOM 0 HG LEU A 10 19.696 16.142 13.098 1.00 0.00 H new ATOM 0 HD11 LEU A 10 18.917 14.380 11.453 1.00 0.00 H new ATOM 0 HD12 LEU A 10 18.520 16.018 10.882 1.00 0.00 H new ATOM 0 HD13 LEU A 10 19.912 15.149 10.194 1.00 0.00 H new ATOM 0 HD21 LEU A 10 20.842 13.974 12.879 1.00 0.00 H new ATOM 0 HD22 LEU A 10 21.899 14.665 11.625 1.00 0.00 H new ATOM 0 HD23 LEU A 10 21.970 15.287 13.291 1.00 0.00 H new ATOM 168 N SER A 11 22.329 20.337 12.218 1.00 0.00 N ATOM 169 CA SER A 11 23.037 21.521 11.711 1.00 0.00 C ATOM 170 C SER A 11 24.338 21.830 12.479 1.00 0.00 C ATOM 171 O SER A 11 25.017 22.802 12.132 1.00 0.00 O ATOM 172 CB SER A 11 22.087 22.729 11.718 1.00 0.00 C ATOM 173 OG SER A 11 21.153 22.649 10.648 1.00 0.00 O ATOM 0 H SER A 11 21.633 20.562 12.929 1.00 0.00 H new ATOM 0 HA SER A 11 23.346 21.303 10.689 1.00 0.00 H new ATOM 0 HB2 SER A 11 21.554 22.772 12.668 1.00 0.00 H new ATOM 0 HB3 SER A 11 22.664 23.650 11.634 1.00 0.00 H new ATOM 0 HG SER A 11 20.558 23.427 10.674 1.00 0.00 H new ATOM 179 N CYS A 12 24.706 21.038 13.499 1.00 0.00 N ATOM 180 CA CYS A 12 25.913 21.249 14.317 1.00 0.00 C ATOM 181 C CYS A 12 26.714 19.975 14.681 1.00 0.00 C ATOM 182 O CYS A 12 27.936 20.056 14.856 1.00 0.00 O ATOM 183 CB CYS A 12 25.486 22.011 15.580 1.00 0.00 C ATOM 184 SG CYS A 12 24.940 23.706 15.231 1.00 0.00 S ATOM 0 H CYS A 12 24.166 20.221 13.783 1.00 0.00 H new ATOM 0 HA CYS A 12 26.616 21.818 13.708 1.00 0.00 H new ATOM 0 HB2 CYS A 12 24.678 21.468 16.070 1.00 0.00 H new ATOM 0 HB3 CYS A 12 26.321 22.040 16.280 1.00 0.00 H new ATOM 189 N ARG A 13 26.083 18.793 14.768 1.00 0.00 N ATOM 190 CA ARG A 13 26.733 17.541 15.202 1.00 0.00 C ATOM 191 C ARG A 13 27.953 17.165 14.352 1.00 0.00 C ATOM 192 O ARG A 13 28.974 16.762 14.914 1.00 0.00 O ATOM 193 CB ARG A 13 25.682 16.414 15.206 1.00 0.00 C ATOM 194 CG ARG A 13 26.158 15.047 15.736 1.00 0.00 C ATOM 195 CD ARG A 13 26.408 15.004 17.253 1.00 0.00 C ATOM 196 NE ARG A 13 27.714 15.565 17.652 1.00 0.00 N ATOM 197 CZ ARG A 13 27.983 16.348 18.686 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.079 16.867 19.464 1.00 0.00 N ATOM 199 NH2 ARG A 13 29.217 16.626 18.974 1.00 0.00 N ATOM 0 H ARG A 13 25.096 18.676 14.537 1.00 0.00 H new ATOM 0 HA ARG A 13 27.122 17.694 16.209 1.00 0.00 H new ATOM 0 HB2 ARG A 13 24.833 16.739 15.807 1.00 0.00 H new ATOM 0 HB3 ARG A 13 25.319 16.280 14.187 1.00 0.00 H new ATOM 0 HG2 ARG A 13 25.413 14.293 15.482 1.00 0.00 H new ATOM 0 HG3 ARG A 13 27.078 14.772 15.221 1.00 0.00 H new ATOM 0 HD2 ARG A 13 25.615 15.555 17.759 1.00 0.00 H new ATOM 0 HD3 ARG A 13 26.346 13.971 17.594 1.00 0.00 H new ATOM 0 HE ARG A 13 28.506 15.320 17.059 1.00 0.00 H new ATOM 0 HH11 ARG A 13 26.091 16.679 19.294 1.00 0.00 H new ATOM 0 HH12 ARG A 13 27.358 17.462 20.244 1.00 0.00 H new ATOM 0 HH21 ARG A 13 29.972 16.242 18.406 1.00 0.00 H new ATOM 0 HH22 ARG A 13 29.432 17.228 19.769 1.00 0.00 H new ATOM 213 N SER A 14 27.904 17.363 13.033 1.00 0.00 N ATOM 214 CA SER A 14 28.994 17.037 12.092 1.00 0.00 C ATOM 215 C SER A 14 30.182 18.015 12.125 1.00 0.00 C ATOM 216 O SER A 14 31.195 17.752 11.471 1.00 0.00 O ATOM 217 CB SER A 14 28.462 16.924 10.656 1.00 0.00 C ATOM 218 OG SER A 14 27.450 15.939 10.560 1.00 0.00 O ATOM 0 H SER A 14 27.088 17.764 12.572 1.00 0.00 H new ATOM 0 HA SER A 14 29.378 16.075 12.432 1.00 0.00 H new ATOM 0 HB2 SER A 14 28.066 17.888 10.335 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.281 16.675 9.981 1.00 0.00 H new ATOM 0 HG SER A 14 27.128 15.890 9.636 1.00 0.00 H new ATOM 224 N LEU A 15 30.094 19.110 12.893 1.00 0.00 N ATOM 225 CA LEU A 15 31.218 20.004 13.234 1.00 0.00 C ATOM 226 C LEU A 15 31.812 19.721 14.629 1.00 0.00 C ATOM 227 O LEU A 15 32.793 20.362 15.024 1.00 0.00 O ATOM 228 CB LEU A 15 30.739 21.465 13.217 1.00 0.00 C ATOM 229 CG LEU A 15 30.084 22.010 11.947 1.00 0.00 C ATOM 230 CD1 LEU A 15 29.655 23.455 12.194 1.00 0.00 C ATOM 231 CD2 LEU A 15 31.042 21.980 10.760 1.00 0.00 C ATOM 0 H LEU A 15 29.212 19.410 13.309 1.00 0.00 H new ATOM 0 HA LEU A 15 31.992 19.823 12.488 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.029 21.589 14.034 1.00 0.00 H new ATOM 0 HB3 LEU A 15 31.598 22.097 13.443 1.00 0.00 H new ATOM 0 HG LEU A 15 29.227 21.380 11.710 1.00 0.00 H new ATOM 0 HD11 LEU A 15 29.186 23.854 11.294 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.943 23.487 13.019 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.529 24.056 12.445 1.00 0.00 H new ATOM 0 HD21 LEU A 15 30.540 22.375 9.877 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.917 22.590 10.983 1.00 0.00 H new ATOM 0 HD23 LEU A 15 31.355 20.953 10.571 1.00 0.00 H new ATOM 243 N GLY A 16 31.187 18.826 15.404 1.00 0.00 N ATOM 244 CA GLY A 16 31.493 18.591 16.817 1.00 0.00 C ATOM 245 C GLY A 16 30.940 19.663 17.765 1.00 0.00 C ATOM 246 O GLY A 16 31.634 20.033 18.717 1.00 0.00 O ATOM 0 H GLY A 16 30.436 18.231 15.055 1.00 0.00 H new ATOM 0 HA2 GLY A 16 31.090 17.621 17.108 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.575 18.537 16.939 1.00 0.00 H new ATOM 250 N LEU A 17 29.743 20.204 17.485 1.00 0.00 N ATOM 251 CA LEU A 17 29.006 21.093 18.396 1.00 0.00 C ATOM 252 C LEU A 17 27.660 20.475 18.816 1.00 0.00 C ATOM 253 O LEU A 17 27.024 19.768 18.035 1.00 0.00 O ATOM 254 CB LEU A 17 28.820 22.540 17.868 1.00 0.00 C ATOM 255 CG LEU A 17 29.325 22.941 16.474 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.786 24.326 16.114 1.00 0.00 C ATOM 257 CD2 LEU A 17 30.848 23.039 16.388 1.00 0.00 C ATOM 0 H LEU A 17 29.254 20.033 16.607 1.00 0.00 H new ATOM 0 HA LEU A 17 29.639 21.187 19.278 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.752 22.756 17.896 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.299 23.206 18.586 1.00 0.00 H new ATOM 0 HG LEU A 17 28.978 22.161 15.796 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.145 24.610 15.125 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.696 24.303 16.112 1.00 0.00 H new ATOM 0 HD13 LEU A 17 29.132 25.053 16.848 1.00 0.00 H new ATOM 0 HD21 LEU A 17 31.138 23.326 15.377 1.00 0.00 H new ATOM 0 HD22 LEU A 17 31.205 23.789 17.094 1.00 0.00 H new ATOM 0 HD23 LEU A 17 31.289 22.072 16.631 1.00 0.00 H new ATOM 269 N LEU A 18 27.200 20.806 20.027 1.00 0.00 N ATOM 270 CA LEU A 18 25.857 20.467 20.511 1.00 0.00 C ATOM 271 C LEU A 18 24.818 21.422 19.935 1.00 0.00 C ATOM 272 O LEU A 18 25.064 22.626 19.875 1.00 0.00 O ATOM 273 CB LEU A 18 25.800 20.550 22.044 1.00 0.00 C ATOM 274 CG LEU A 18 26.318 19.304 22.768 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.396 19.622 24.261 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.398 18.095 22.602 1.00 0.00 C ATOM 0 H LEU A 18 27.757 21.323 20.707 1.00 0.00 H new ATOM 0 HA LEU A 18 25.638 19.450 20.187 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.382 21.412 22.370 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.768 20.728 22.347 1.00 0.00 H new ATOM 0 HG LEU A 18 27.287 19.053 22.337 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.763 18.749 24.800 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.076 20.459 24.420 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.404 19.886 24.629 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.817 17.243 23.137 1.00 0.00 H new ATOM 0 HD22 LEU A 18 24.413 18.329 23.007 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.306 17.850 21.544 1.00 0.00 H new ATOM 288 N GLY A 19 23.641 20.898 19.599 1.00 0.00 N ATOM 289 CA GLY A 19 22.521 21.679 19.062 1.00 0.00 C ATOM 290 C GLY A 19 21.451 21.987 20.106 1.00 0.00 C ATOM 291 O GLY A 19 20.862 21.076 20.680 1.00 0.00 O ATOM 0 H GLY A 19 23.432 19.904 19.692 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.902 22.615 18.653 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.067 21.132 18.236 1.00 0.00 H new ATOM 295 N LYS A 20 21.167 23.271 20.317 1.00 0.00 N ATOM 296 CA LYS A 20 20.119 23.825 21.192 1.00 0.00 C ATOM 297 C LYS A 20 19.158 24.681 20.350 1.00 0.00 C ATOM 298 O LYS A 20 19.422 24.947 19.175 1.00 0.00 O ATOM 299 CB LYS A 20 20.771 24.691 22.299 1.00 0.00 C ATOM 300 CG LYS A 20 21.666 23.989 23.339 1.00 0.00 C ATOM 301 CD LYS A 20 23.040 23.516 22.833 1.00 0.00 C ATOM 302 CE LYS A 20 24.093 23.439 23.951 1.00 0.00 C ATOM 303 NZ LYS A 20 23.711 22.519 25.047 1.00 0.00 N ATOM 0 H LYS A 20 21.696 24.008 19.852 1.00 0.00 H new ATOM 0 HA LYS A 20 19.562 23.013 21.660 1.00 0.00 H new ATOM 0 HB2 LYS A 20 21.368 25.461 21.811 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.972 25.201 22.837 1.00 0.00 H new ATOM 0 HG2 LYS A 20 21.823 24.671 24.174 1.00 0.00 H new ATOM 0 HG3 LYS A 20 21.127 23.126 23.730 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.934 22.534 22.372 1.00 0.00 H new ATOM 0 HD3 LYS A 20 23.390 24.196 22.057 1.00 0.00 H new ATOM 0 HE2 LYS A 20 25.042 23.113 23.526 1.00 0.00 H new ATOM 0 HE3 LYS A 20 24.253 24.436 24.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.459 22.510 25.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 22.820 22.841 25.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 23.585 21.559 24.667 1.00 0.00 H new ATOM 317 N CYS A 21 18.073 25.186 20.939 1.00 0.00 N ATOM 318 CA CYS A 21 17.366 26.355 20.398 1.00 0.00 C ATOM 319 C CYS A 21 17.028 27.405 21.467 1.00 0.00 C ATOM 320 O CYS A 21 16.967 27.105 22.659 1.00 0.00 O ATOM 321 CB CYS A 21 16.159 25.919 19.546 1.00 0.00 C ATOM 322 SG CYS A 21 14.505 26.042 20.274 1.00 0.00 S ATOM 0 H CYS A 21 17.662 24.806 21.792 1.00 0.00 H new ATOM 0 HA CYS A 21 18.051 26.873 19.728 1.00 0.00 H new ATOM 0 HB2 CYS A 21 16.165 26.513 18.632 1.00 0.00 H new ATOM 0 HB3 CYS A 21 16.317 24.881 19.252 1.00 0.00 H new ATOM 327 N ILE A 22 16.829 28.650 21.033 1.00 0.00 N ATOM 328 CA ILE A 22 16.390 29.774 21.875 1.00 0.00 C ATOM 329 C ILE A 22 14.860 29.800 21.975 1.00 0.00 C ATOM 330 O ILE A 22 14.311 30.019 23.057 1.00 0.00 O ATOM 331 CB ILE A 22 17.002 31.099 21.360 1.00 0.00 C ATOM 332 CG1 ILE A 22 18.549 30.999 21.349 1.00 0.00 C ATOM 333 CG2 ILE A 22 16.531 32.279 22.223 1.00 0.00 C ATOM 334 CD1 ILE A 22 19.287 32.287 20.958 1.00 0.00 C ATOM 0 H ILE A 22 16.972 28.917 20.059 1.00 0.00 H new ATOM 0 HA ILE A 22 16.758 29.642 22.892 1.00 0.00 H new ATOM 0 HB ILE A 22 16.662 31.274 20.339 1.00 0.00 H new ATOM 0 HG12 ILE A 22 18.884 30.695 22.341 1.00 0.00 H new ATOM 0 HG13 ILE A 22 18.841 30.209 20.657 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.971 33.203 21.847 1.00 0.00 H new ATOM 0 HG22 ILE A 22 15.444 32.350 22.180 1.00 0.00 H new ATOM 0 HG23 ILE A 22 16.843 32.122 23.255 1.00 0.00 H new ATOM 0 HD11 ILE A 22 20.363 32.111 20.981 1.00 0.00 H new ATOM 0 HD12 ILE A 22 18.990 32.586 19.953 1.00 0.00 H new ATOM 0 HD13 ILE A 22 19.034 33.080 21.662 1.00 0.00 H new ATOM 346 N GLY A 23 14.192 29.507 20.861 1.00 0.00 N ATOM 347 CA GLY A 23 12.745 29.352 20.746 1.00 0.00 C ATOM 348 C GLY A 23 12.360 29.170 19.281 1.00 0.00 C ATOM 349 O GLY A 23 11.914 28.096 18.879 1.00 0.00 O ATOM 0 H GLY A 23 14.669 29.364 19.971 1.00 0.00 H new ATOM 0 HA2 GLY A 23 12.415 28.492 21.328 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.242 30.227 21.158 1.00 0.00 H new ATOM 353 N GLU A 24 12.639 30.189 18.467 1.00 0.00 N ATOM 354 CA GLU A 24 12.430 30.178 17.021 1.00 0.00 C ATOM 355 C GLU A 24 13.756 29.949 16.261 1.00 0.00 C ATOM 356 O GLU A 24 13.741 29.325 15.198 1.00 0.00 O ATOM 357 CB GLU A 24 11.743 31.508 16.671 1.00 0.00 C ATOM 358 CG GLU A 24 11.447 31.741 15.192 1.00 0.00 C ATOM 359 CD GLU A 24 10.195 31.008 14.688 1.00 0.00 C ATOM 360 OE1 GLU A 24 10.248 29.770 14.467 1.00 0.00 O ATOM 361 OE2 GLU A 24 9.135 31.662 14.514 1.00 0.00 O ATOM 0 H GLU A 24 13.028 31.069 18.806 1.00 0.00 H new ATOM 0 HA GLU A 24 11.795 29.348 16.711 1.00 0.00 H new ATOM 0 HB2 GLU A 24 10.804 31.565 17.222 1.00 0.00 H new ATOM 0 HB3 GLU A 24 12.372 32.324 17.028 1.00 0.00 H new ATOM 0 HG2 GLU A 24 11.325 32.810 15.019 1.00 0.00 H new ATOM 0 HG3 GLU A 24 12.307 31.419 14.604 1.00 0.00 H new ATOM 368 N GLU A 25 14.902 30.373 16.814 1.00 0.00 N ATOM 369 CA GLU A 25 16.243 30.118 16.256 1.00 0.00 C ATOM 370 C GLU A 25 17.016 29.007 16.999 1.00 0.00 C ATOM 371 O GLU A 25 17.021 28.951 18.232 1.00 0.00 O ATOM 372 CB GLU A 25 17.056 31.425 16.116 1.00 0.00 C ATOM 373 CG GLU A 25 17.439 32.110 17.440 1.00 0.00 C ATOM 374 CD GLU A 25 17.900 33.563 17.234 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.118 33.819 17.048 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.046 34.482 17.307 1.00 0.00 O ATOM 0 H GLU A 25 14.926 30.914 17.679 1.00 0.00 H new ATOM 0 HA GLU A 25 16.090 29.727 15.250 1.00 0.00 H new ATOM 0 HB2 GLU A 25 17.969 31.207 15.562 1.00 0.00 H new ATOM 0 HB3 GLU A 25 16.479 32.129 15.516 1.00 0.00 H new ATOM 0 HG2 GLU A 25 16.583 32.095 18.115 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.235 31.543 17.922 1.00 0.00 H new ATOM 383 N CYS A 26 17.695 28.130 16.251 1.00 0.00 N ATOM 384 CA CYS A 26 18.696 27.187 16.759 1.00 0.00 C ATOM 385 C CYS A 26 19.964 27.926 17.239 1.00 0.00 C ATOM 386 O CYS A 26 20.271 29.005 16.731 1.00 0.00 O ATOM 387 CB CYS A 26 19.056 26.203 15.638 1.00 0.00 C ATOM 388 SG CYS A 26 17.715 25.201 14.925 1.00 0.00 S ATOM 0 H CYS A 26 17.558 28.055 15.243 1.00 0.00 H new ATOM 0 HA CYS A 26 18.280 26.652 17.613 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.516 26.771 14.829 1.00 0.00 H new ATOM 0 HB3 CYS A 26 19.815 25.522 16.022 1.00 0.00 H new ATOM 393 N LYS A 27 20.731 27.344 18.174 1.00 0.00 N ATOM 394 CA LYS A 27 22.054 27.831 18.647 1.00 0.00 C ATOM 395 C LYS A 27 22.941 26.651 19.055 1.00 0.00 C ATOM 396 O LYS A 27 22.411 25.590 19.377 1.00 0.00 O ATOM 397 CB LYS A 27 21.876 28.831 19.816 1.00 0.00 C ATOM 398 CG LYS A 27 22.542 30.200 19.584 1.00 0.00 C ATOM 399 CD LYS A 27 21.945 30.924 18.372 1.00 0.00 C ATOM 400 CE LYS A 27 22.421 32.363 18.227 1.00 0.00 C ATOM 401 NZ LYS A 27 21.795 33.002 17.046 1.00 0.00 N ATOM 0 H LYS A 27 20.443 26.487 18.645 1.00 0.00 H new ATOM 0 HA LYS A 27 22.548 28.356 17.830 1.00 0.00 H new ATOM 0 HB2 LYS A 27 20.811 28.983 19.990 1.00 0.00 H new ATOM 0 HB3 LYS A 27 22.287 28.389 20.723 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.421 30.819 20.473 1.00 0.00 H new ATOM 0 HG3 LYS A 27 23.613 30.063 19.435 1.00 0.00 H new ATOM 0 HD2 LYS A 27 22.201 30.372 17.467 1.00 0.00 H new ATOM 0 HD3 LYS A 27 20.858 30.916 18.453 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.173 32.926 19.127 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.506 32.385 18.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.308 33.876 16.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.834 32.350 16.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 20.803 33.230 17.259 1.00 0.00 H new ATOM 415 N CYS A 28 24.268 26.795 19.054 1.00 0.00 N ATOM 416 CA CYS A 28 25.182 25.673 19.249 1.00 0.00 C ATOM 417 C CYS A 28 26.501 26.108 19.879 1.00 0.00 C ATOM 418 O CYS A 28 26.903 27.267 19.756 1.00 0.00 O ATOM 419 CB CYS A 28 25.503 24.994 17.913 1.00 0.00 C ATOM 420 SG CYS A 28 24.100 24.373 16.949 1.00 0.00 S ATOM 0 H CYS A 28 24.736 27.691 18.918 1.00 0.00 H new ATOM 0 HA CYS A 28 24.674 24.981 19.920 1.00 0.00 H new ATOM 0 HB2 CYS A 28 26.051 25.705 17.295 1.00 0.00 H new ATOM 0 HB3 CYS A 28 26.175 24.159 18.110 1.00 0.00 H new ATOM 425 N VAL A 29 27.191 25.152 20.502 1.00 0.00 N ATOM 426 CA VAL A 29 28.476 25.360 21.182 1.00 0.00 C ATOM 427 C VAL A 29 29.350 24.087 21.133 1.00 0.00 C ATOM 428 O VAL A 29 28.781 22.990 21.154 1.00 0.00 O ATOM 429 CB VAL A 29 28.256 25.821 22.633 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.881 27.301 22.750 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.212 24.995 23.401 1.00 0.00 C ATOM 0 H VAL A 29 26.866 24.186 20.551 1.00 0.00 H new ATOM 0 HA VAL A 29 29.011 26.148 20.651 1.00 0.00 H new ATOM 0 HB VAL A 29 29.232 25.659 23.092 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.741 27.559 23.800 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.679 27.913 22.330 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.956 27.486 22.204 1.00 0.00 H new ATOM 0 HG21 VAL A 29 27.115 25.383 24.415 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.250 25.062 22.893 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.529 23.953 23.440 1.00 0.00 H new ATOM 441 N PRO A 30 30.697 24.172 21.007 1.00 0.00 N ATOM 442 CA PRO A 30 31.543 23.015 20.664 1.00 0.00 C ATOM 443 C PRO A 30 31.703 21.984 21.799 1.00 0.00 C ATOM 444 O PRO A 30 32.428 22.239 22.767 1.00 0.00 O ATOM 445 CB PRO A 30 32.893 23.588 20.201 1.00 0.00 C ATOM 446 CG PRO A 30 32.603 25.058 19.906 1.00 0.00 C ATOM 447 CD PRO A 30 31.494 25.390 20.898 1.00 0.00 C ATOM 0 HA PRO A 30 31.061 22.437 19.875 1.00 0.00 H new ATOM 0 HB2 PRO A 30 33.655 23.481 20.973 1.00 0.00 H new ATOM 0 HB3 PRO A 30 33.261 23.070 19.315 1.00 0.00 H new ATOM 0 HG2 PRO A 30 33.483 25.682 20.060 1.00 0.00 H new ATOM 0 HG3 PRO A 30 32.282 25.208 18.875 1.00 0.00 H new ATOM 0 HD2 PRO A 30 31.905 25.679 21.865 1.00 0.00 H new ATOM 0 HD3 PRO A 30 30.889 26.226 20.546 1.00 0.00 H new ATOM 455 N TYR A 31 31.063 20.813 21.650 1.00 0.00 N ATOM 456 CA TYR A 31 31.083 19.663 22.572 1.00 0.00 C ATOM 457 C TYR A 31 30.782 18.345 21.843 1.00 0.00 C ATOM 458 O TYR A 31 29.713 18.203 21.204 1.00 0.00 O ATOM 459 CB TYR A 31 30.070 19.879 23.711 1.00 0.00 C ATOM 460 CG TYR A 31 30.456 20.912 24.756 1.00 0.00 C ATOM 461 CD1 TYR A 31 31.423 20.599 25.733 1.00 0.00 C ATOM 462 CD2 TYR A 31 29.839 22.178 24.762 1.00 0.00 C ATOM 463 CE1 TYR A 31 31.762 21.542 26.724 1.00 0.00 C ATOM 464 CE2 TYR A 31 30.177 23.126 25.750 1.00 0.00 C ATOM 465 CZ TYR A 31 31.131 22.806 26.738 1.00 0.00 C ATOM 466 OH TYR A 31 31.423 23.707 27.714 1.00 0.00 O ATOM 467 OXT TYR A 31 31.616 17.420 21.953 1.00 0.00 O ATOM 0 H TYR A 31 30.481 20.632 20.832 1.00 0.00 H new ATOM 0 HA TYR A 31 32.087 19.591 22.989 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.117 20.173 23.272 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.909 18.925 24.213 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.906 19.633 25.722 1.00 0.00 H new ATOM 0 HD2 TYR A 31 29.105 22.423 24.008 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.503 21.299 27.471 1.00 0.00 H new ATOM 0 HE2 TYR A 31 29.705 24.097 25.750 1.00 0.00 H new ATOM 0 HH TYR A 31 30.901 24.524 27.572 1.00 0.00 H new