USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 1 ILE N :NH3+ -175:sc= -0.964 (180deg=-1.07) USER MOD Single : A 2 SER OG : rot 30:sc= 0.23 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -2.85 X(o=-2.9,f=-2.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.047 X(o=-0.047,f=-0.38) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -1.048 3.637 -0.376 1.00 0.00 N ATOM 2 CA ILE A 1 0.236 3.271 0.209 1.00 0.00 C ATOM 3 C ILE A 1 1.141 2.606 -0.822 1.00 0.00 C ATOM 4 O ILE A 1 2.034 1.834 -0.474 1.00 0.00 O ATOM 5 CB ILE A 1 0.057 2.321 1.408 1.00 0.00 C ATOM 6 CG1 ILE A 1 -1.151 2.744 2.246 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.318 2.299 2.259 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.373 1.876 3.465 1.00 0.00 C ATOM 0 H1 ILE A 1 -1.611 4.163 0.323 1.00 0.00 H new ATOM 0 H2 ILE A 1 -0.891 4.234 -1.213 1.00 0.00 H new ATOM 0 H3 ILE A 1 -1.560 2.776 -0.656 1.00 0.00 H new ATOM 0 HA ILE A 1 0.701 4.195 0.554 1.00 0.00 H new ATOM 0 HB ILE A 1 -0.121 1.314 1.031 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -1.018 3.778 2.565 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -2.044 2.716 1.622 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.176 1.623 3.102 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.158 1.955 1.656 1.00 0.00 H new ATOM 0 HG23 ILE A 1 1.525 3.303 2.629 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -2.245 2.233 4.012 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.538 0.845 3.152 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.496 1.924 4.110 1.00 0.00 H new ATOM 20 N SER A 2 0.905 2.913 -2.094 1.00 0.00 N ATOM 21 CA SER A 2 1.697 2.344 -3.177 1.00 0.00 C ATOM 22 C SER A 2 2.856 3.265 -3.545 1.00 0.00 C ATOM 23 O SER A 2 2.666 4.461 -3.767 1.00 0.00 O ATOM 24 CB SER A 2 0.818 2.096 -4.405 1.00 0.00 C ATOM 25 OG SER A 2 0.430 3.318 -5.009 1.00 0.00 O ATOM 0 H SER A 2 0.171 3.553 -2.399 1.00 0.00 H new ATOM 0 HA SER A 2 2.106 1.394 -2.834 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.360 1.486 -5.127 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.069 1.533 -4.114 1.00 0.00 H new ATOM 0 HG SER A 2 1.121 3.995 -4.852 1.00 0.00 H new ATOM 31 N ILE A 3 4.057 2.699 -3.607 1.00 0.00 N ATOM 32 CA ILE A 3 5.247 3.469 -3.948 1.00 0.00 C ATOM 33 C ILE A 3 5.562 3.362 -5.436 1.00 0.00 C ATOM 34 O ILE A 3 5.288 2.341 -6.068 1.00 0.00 O ATOM 35 CB ILE A 3 6.471 3.001 -3.140 1.00 0.00 C ATOM 36 CG1 ILE A 3 6.130 2.932 -1.650 1.00 0.00 C ATOM 37 CG2 ILE A 3 7.650 3.933 -3.377 1.00 0.00 C ATOM 38 CD1 ILE A 3 5.591 1.587 -1.215 1.00 0.00 C ATOM 0 H ILE A 3 4.231 1.711 -3.426 1.00 0.00 H new ATOM 0 HA ILE A 3 5.034 4.508 -3.698 1.00 0.00 H new ATOM 0 HB ILE A 3 6.750 2.002 -3.476 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.024 3.161 -1.070 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.394 3.702 -1.418 1.00 0.00 H new ATOM 0 HG21 ILE A 3 8.508 3.589 -2.799 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.904 3.936 -4.437 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.384 4.943 -3.065 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.371 1.611 -0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.679 1.364 -1.768 1.00 0.00 H new ATOM 0 HD13 ILE A 3 6.334 0.815 -1.415 1.00 0.00 H new ATOM 50 N ASP A 4 6.143 4.421 -5.990 1.00 0.00 N ATOM 51 CA ASP A 4 6.499 4.445 -7.404 1.00 0.00 C ATOM 52 C ASP A 4 7.662 3.500 -7.687 1.00 0.00 C ATOM 53 O ASP A 4 8.456 3.171 -6.806 1.00 0.00 O ATOM 54 CB ASP A 4 6.864 5.867 -7.835 1.00 0.00 C ATOM 55 CG ASP A 4 8.335 6.173 -7.636 1.00 0.00 C ATOM 56 OD1 ASP A 4 8.879 5.807 -6.572 1.00 0.00 O ATOM 57 OD2 ASP A 4 8.944 6.776 -8.544 1.00 0.00 O ATOM 0 H ASP A 4 6.377 5.274 -5.482 1.00 0.00 H new ATOM 0 HA ASP A 4 5.635 4.110 -7.978 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.607 6.002 -8.886 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.267 6.580 -7.266 1.00 0.00 H new ATOM 62 N PRO A 5 7.767 3.051 -8.947 1.00 0.00 N ATOM 63 CA PRO A 5 8.829 2.137 -9.376 1.00 0.00 C ATOM 64 C PRO A 5 10.198 2.808 -9.398 1.00 0.00 C ATOM 65 O PRO A 5 10.319 4.030 -9.301 1.00 0.00 O ATOM 66 CB PRO A 5 8.405 1.740 -10.792 1.00 0.00 C ATOM 67 CG PRO A 5 7.563 2.872 -11.267 1.00 0.00 C ATOM 68 CD PRO A 5 6.856 3.401 -10.050 1.00 0.00 C ATOM 0 HA PRO A 5 8.938 1.292 -8.696 1.00 0.00 H new ATOM 0 HB2 PRO A 5 9.271 1.593 -11.438 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.846 0.804 -10.790 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.175 3.646 -11.730 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.848 2.538 -12.019 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.697 4.477 -10.114 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.876 2.941 -9.923 1.00 0.00 H new ATOM 76 N PRO A 6 11.256 1.994 -9.529 1.00 0.00 N ATOM 77 CA PRO A 6 12.635 2.488 -9.568 1.00 0.00 C ATOM 78 C PRO A 6 12.941 3.252 -10.851 1.00 0.00 C ATOM 79 O PRO A 6 12.106 3.333 -11.752 1.00 0.00 O ATOM 80 CB PRO A 6 13.473 1.209 -9.494 1.00 0.00 C ATOM 81 CG PRO A 6 12.586 0.144 -10.042 1.00 0.00 C ATOM 82 CD PRO A 6 11.186 0.528 -9.649 1.00 0.00 C ATOM 0 HA PRO A 6 12.838 3.194 -8.762 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.389 1.301 -10.078 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.770 0.989 -8.469 1.00 0.00 H new ATOM 0 HG2 PRO A 6 12.682 0.075 -11.126 1.00 0.00 H new ATOM 0 HG3 PRO A 6 12.851 -0.832 -9.636 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.459 0.220 -10.401 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.890 0.061 -8.709 1.00 0.00 H new ATOM 90 N CYS A 7 14.144 3.811 -10.929 1.00 0.00 N ATOM 91 CA CYS A 7 14.561 4.569 -12.103 1.00 0.00 C ATOM 92 C CYS A 7 14.894 3.635 -13.263 1.00 0.00 C ATOM 93 O CYS A 7 14.792 2.415 -13.140 1.00 0.00 O ATOM 94 CB CYS A 7 15.775 5.439 -11.769 1.00 0.00 C ATOM 95 SG CYS A 7 15.353 7.098 -11.148 1.00 0.00 S ATOM 0 H CYS A 7 14.848 3.753 -10.193 1.00 0.00 H new ATOM 0 HA CYS A 7 13.733 5.212 -12.403 1.00 0.00 H new ATOM 0 HB2 CYS A 7 16.381 4.927 -11.022 1.00 0.00 H new ATOM 0 HB3 CYS A 7 16.391 5.543 -12.662 1.00 0.00 H new ATOM 100 N ARG A 8 15.293 4.219 -14.389 1.00 0.00 N ATOM 101 CA ARG A 8 15.640 3.440 -15.571 1.00 0.00 C ATOM 102 C ARG A 8 16.691 2.385 -15.238 1.00 0.00 C ATOM 103 O ARG A 8 17.194 2.327 -14.116 1.00 0.00 O ATOM 104 CB ARG A 8 16.157 4.359 -16.679 1.00 0.00 C ATOM 105 CG ARG A 8 15.054 4.983 -17.518 1.00 0.00 C ATOM 106 CD ARG A 8 15.608 5.622 -18.781 1.00 0.00 C ATOM 107 NE ARG A 8 14.552 5.968 -19.729 1.00 0.00 N ATOM 108 CZ ARG A 8 13.776 7.039 -19.605 1.00 0.00 C ATOM 109 NH1 ARG A 8 13.937 7.863 -18.580 1.00 0.00 N ATOM 110 NH2 ARG A 8 12.836 7.286 -20.508 1.00 0.00 N ATOM 0 H ARG A 8 15.384 5.228 -14.507 1.00 0.00 H new ATOM 0 HA ARG A 8 14.740 2.933 -15.919 1.00 0.00 H new ATOM 0 HB2 ARG A 8 16.754 5.153 -16.231 1.00 0.00 H new ATOM 0 HB3 ARG A 8 16.820 3.790 -17.331 1.00 0.00 H new ATOM 0 HG2 ARG A 8 14.323 4.220 -17.786 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.529 5.735 -16.929 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.167 6.520 -18.518 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.311 4.937 -19.255 1.00 0.00 H new ATOM 0 HE ARG A 8 14.402 5.354 -20.530 1.00 0.00 H new ATOM 0 HH11 ARG A 8 14.658 7.676 -17.884 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.340 8.685 -18.487 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.709 6.653 -21.298 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.240 8.109 -20.412 1.00 0.00 H new ATOM 124 N PHE A 9 17.017 1.552 -16.221 1.00 0.00 N ATOM 125 CA PHE A 9 18.007 0.497 -16.032 1.00 0.00 C ATOM 126 C PHE A 9 19.344 1.081 -15.585 1.00 0.00 C ATOM 127 O PHE A 9 19.977 1.844 -16.315 1.00 0.00 O ATOM 128 CB PHE A 9 18.191 -0.296 -17.327 1.00 0.00 C ATOM 129 CG PHE A 9 19.245 -1.362 -17.232 1.00 0.00 C ATOM 130 CD1 PHE A 9 19.258 -2.249 -16.168 1.00 0.00 C ATOM 131 CD2 PHE A 9 20.223 -1.477 -18.208 1.00 0.00 C ATOM 132 CE1 PHE A 9 20.227 -3.230 -16.078 1.00 0.00 C ATOM 133 CE2 PHE A 9 21.194 -2.457 -18.123 1.00 0.00 C ATOM 134 CZ PHE A 9 21.196 -3.335 -17.057 1.00 0.00 C ATOM 0 H PHE A 9 16.611 1.587 -17.156 1.00 0.00 H new ATOM 0 HA PHE A 9 17.644 -0.173 -15.253 1.00 0.00 H new ATOM 0 HB2 PHE A 9 17.242 -0.758 -17.599 1.00 0.00 H new ATOM 0 HB3 PHE A 9 18.453 0.392 -18.131 1.00 0.00 H new ATOM 0 HD1 PHE A 9 18.502 -2.173 -15.400 1.00 0.00 H new ATOM 0 HD2 PHE A 9 20.226 -0.793 -19.044 1.00 0.00 H new ATOM 0 HE1 PHE A 9 20.227 -3.914 -15.243 1.00 0.00 H new ATOM 0 HE2 PHE A 9 21.951 -2.536 -18.890 1.00 0.00 H new ATOM 0 HZ PHE A 9 21.953 -4.102 -16.989 1.00 0.00 H new ATOM 144 N CYS A 10 19.768 0.716 -14.379 1.00 0.00 N ATOM 145 CA CYS A 10 21.029 1.203 -13.832 1.00 0.00 C ATOM 146 C CYS A 10 20.984 2.714 -13.623 1.00 0.00 C ATOM 147 O CYS A 10 22.007 3.394 -13.710 1.00 0.00 O ATOM 148 CB CYS A 10 22.187 0.840 -14.764 1.00 0.00 C ATOM 149 SG CYS A 10 22.927 -0.791 -14.430 1.00 0.00 S ATOM 0 H CYS A 10 19.257 0.085 -13.762 1.00 0.00 H new ATOM 0 HA CYS A 10 21.186 0.725 -12.865 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.831 0.861 -15.794 1.00 0.00 H new ATOM 0 HB3 CYS A 10 22.961 1.603 -14.678 1.00 0.00 H new ATOM 154 N TYR A 11 19.792 3.232 -13.346 1.00 0.00 N ATOM 155 CA TYR A 11 19.613 4.662 -13.127 1.00 0.00 C ATOM 156 C TYR A 11 19.161 4.941 -11.696 1.00 0.00 C ATOM 157 O TYR A 11 18.877 4.019 -10.931 1.00 0.00 O ATOM 158 CB TYR A 11 18.592 5.227 -14.115 1.00 0.00 C ATOM 159 CG TYR A 11 19.198 5.661 -15.430 1.00 0.00 C ATOM 160 CD1 TYR A 11 20.123 4.860 -16.090 1.00 0.00 C ATOM 161 CD2 TYR A 11 18.848 6.873 -16.013 1.00 0.00 C ATOM 162 CE1 TYR A 11 20.680 5.253 -17.291 1.00 0.00 C ATOM 163 CE2 TYR A 11 19.399 7.273 -17.215 1.00 0.00 C ATOM 164 CZ TYR A 11 20.315 6.460 -17.850 1.00 0.00 C ATOM 165 OH TYR A 11 20.867 6.856 -19.046 1.00 0.00 O ATOM 0 H TYR A 11 18.936 2.683 -13.268 1.00 0.00 H new ATOM 0 HA TYR A 11 20.573 5.152 -13.288 1.00 0.00 H new ATOM 0 HB2 TYR A 11 17.829 4.473 -14.308 1.00 0.00 H new ATOM 0 HB3 TYR A 11 18.089 6.079 -13.657 1.00 0.00 H new ATOM 0 HD1 TYR A 11 20.411 3.914 -15.656 1.00 0.00 H new ATOM 0 HD2 TYR A 11 18.133 7.513 -15.518 1.00 0.00 H new ATOM 0 HE1 TYR A 11 21.398 4.619 -17.790 1.00 0.00 H new ATOM 0 HE2 TYR A 11 19.114 8.217 -17.655 1.00 0.00 H new ATOM 0 HH TYR A 11 20.503 7.729 -19.301 1.00 0.00 H new ATOM 175 N HIS A 12 19.098 6.220 -11.342 1.00 0.00 N ATOM 176 CA HIS A 12 18.679 6.623 -10.004 1.00 0.00 C ATOM 177 C HIS A 12 18.329 8.107 -9.968 1.00 0.00 C ATOM 178 O HIS A 12 18.863 8.900 -10.743 1.00 0.00 O ATOM 179 CB HIS A 12 19.784 6.323 -8.989 1.00 0.00 C ATOM 180 CG HIS A 12 21.007 7.168 -9.168 1.00 0.00 C ATOM 181 ND1 HIS A 12 22.252 6.642 -9.440 1.00 0.00 N ATOM 182 CD2 HIS A 12 21.171 8.511 -9.115 1.00 0.00 C ATOM 183 CE1 HIS A 12 23.130 7.624 -9.544 1.00 0.00 C ATOM 184 NE2 HIS A 12 22.499 8.769 -9.351 1.00 0.00 N ATOM 0 H HIS A 12 19.332 6.995 -11.962 1.00 0.00 H new ATOM 0 HA HIS A 12 17.789 6.051 -9.741 1.00 0.00 H new ATOM 0 HB2 HIS A 12 19.392 6.474 -7.983 1.00 0.00 H new ATOM 0 HB3 HIS A 12 20.063 5.272 -9.068 1.00 0.00 H new ATOM 0 HD2 HIS A 12 20.401 9.243 -8.923 1.00 0.00 H new ATOM 0 HE1 HIS A 12 24.184 7.510 -9.751 1.00 0.00 H new ATOM 0 HE2 HIS A 12 22.928 9.694 -9.374 1.00 0.00 H new ATOM 192 N ARG A 13 17.427 8.476 -9.063 1.00 0.00 N ATOM 193 CA ARG A 13 17.004 9.864 -8.928 1.00 0.00 C ATOM 194 C ARG A 13 18.124 10.719 -8.341 1.00 0.00 C ATOM 195 O ARG A 13 18.580 10.480 -7.222 1.00 0.00 O ATOM 196 CB ARG A 13 15.760 9.957 -8.043 1.00 0.00 C ATOM 197 CG ARG A 13 14.925 11.201 -8.294 1.00 0.00 C ATOM 198 CD ARG A 13 13.631 11.175 -7.495 1.00 0.00 C ATOM 199 NE ARG A 13 13.872 10.958 -6.071 1.00 0.00 N ATOM 200 CZ ARG A 13 14.353 11.891 -5.256 1.00 0.00 C ATOM 201 NH1 ARG A 13 14.642 13.098 -5.723 1.00 0.00 N ATOM 202 NH2 ARG A 13 14.545 11.618 -3.972 1.00 0.00 N ATOM 0 H ARG A 13 16.976 7.832 -8.413 1.00 0.00 H new ATOM 0 HA ARG A 13 16.764 10.242 -9.922 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.141 9.075 -8.207 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.067 9.941 -6.997 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.501 12.087 -8.027 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.696 11.278 -9.357 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.100 12.117 -7.634 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.984 10.385 -7.878 1.00 0.00 H new ATOM 0 HE ARG A 13 13.659 10.040 -5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.495 13.312 -6.709 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.011 13.813 -5.096 1.00 0.00 H new ATOM 0 HH21 ARG A 13 14.323 10.691 -3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.914 12.335 -3.348 1.00 0.00 H new ATOM 216 N ASP A 14 18.561 11.716 -9.102 1.00 0.00 N ATOM 217 CA ASP A 14 19.627 12.607 -8.657 1.00 0.00 C ATOM 218 C ASP A 14 19.066 13.743 -7.807 1.00 0.00 C ATOM 219 O ASP A 14 17.887 13.745 -7.457 1.00 0.00 O ATOM 220 CB ASP A 14 20.379 13.177 -9.861 1.00 0.00 C ATOM 221 CG ASP A 14 19.581 14.237 -10.593 1.00 0.00 C ATOM 222 OD1 ASP A 14 18.503 13.904 -11.128 1.00 0.00 O ATOM 223 OD2 ASP A 14 20.034 15.401 -10.632 1.00 0.00 O ATOM 0 H ASP A 14 18.194 11.928 -10.030 1.00 0.00 H new ATOM 0 HA ASP A 14 20.320 12.029 -8.046 1.00 0.00 H new ATOM 0 HB2 ASP A 14 21.324 13.605 -9.526 1.00 0.00 H new ATOM 0 HB3 ASP A 14 20.621 12.368 -10.550 1.00 0.00 H new ATOM 228 N GLY A 15 19.921 14.707 -7.479 1.00 0.00 N ATOM 229 CA GLY A 15 19.492 15.834 -6.672 1.00 0.00 C ATOM 230 C GLY A 15 18.501 16.723 -7.396 1.00 0.00 C ATOM 231 O GLY A 15 17.683 17.394 -6.767 1.00 0.00 O ATOM 0 H GLY A 15 20.902 14.727 -7.757 1.00 0.00 H new ATOM 0 HA2 GLY A 15 19.040 15.466 -5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 15 20.363 16.424 -6.386 1.00 0.00 H new ATOM 235 N SER A 16 18.574 16.729 -8.723 1.00 0.00 N ATOM 236 CA SER A 16 17.679 17.546 -9.534 1.00 0.00 C ATOM 237 C SER A 16 16.281 16.936 -9.583 1.00 0.00 C ATOM 238 O SER A 16 15.295 17.633 -9.821 1.00 0.00 O ATOM 239 CB SER A 16 18.233 17.693 -10.953 1.00 0.00 C ATOM 240 OG SER A 16 17.721 18.855 -11.583 1.00 0.00 O ATOM 0 H SER A 16 19.244 16.177 -9.259 1.00 0.00 H new ATOM 0 HA SER A 16 17.611 18.532 -9.074 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.321 17.744 -10.918 1.00 0.00 H new ATOM 0 HB3 SER A 16 17.974 16.813 -11.541 1.00 0.00 H new ATOM 0 HG SER A 16 18.091 18.927 -12.488 1.00 0.00 H new ATOM 246 N GLY A 17 16.204 15.628 -9.356 1.00 0.00 N ATOM 247 CA GLY A 17 14.924 14.946 -9.379 1.00 0.00 C ATOM 248 C GLY A 17 14.699 14.177 -10.666 1.00 0.00 C ATOM 249 O GLY A 17 13.567 14.053 -11.132 1.00 0.00 O ATOM 0 H GLY A 17 17.005 15.029 -9.157 1.00 0.00 H new ATOM 0 HA2 GLY A 17 14.867 14.259 -8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 17 14.125 15.676 -9.251 1.00 0.00 H new ATOM 253 N ASN A 18 15.780 13.663 -11.242 1.00 0.00 N ATOM 254 CA ASN A 18 15.696 12.904 -12.486 1.00 0.00 C ATOM 255 C ASN A 18 16.551 11.643 -12.413 1.00 0.00 C ATOM 256 O ASN A 18 17.501 11.568 -11.633 1.00 0.00 O ATOM 257 CB ASN A 18 16.142 13.769 -13.666 1.00 0.00 C ATOM 258 CG ASN A 18 14.990 14.530 -14.294 1.00 0.00 C ATOM 259 OD1 ASN A 18 13.929 13.964 -14.560 1.00 0.00 O ATOM 260 ND2 ASN A 18 15.194 15.820 -14.533 1.00 0.00 N ATOM 0 H ASN A 18 16.724 13.758 -10.868 1.00 0.00 H new ATOM 0 HA ASN A 18 14.657 12.608 -12.633 1.00 0.00 H new ATOM 0 HB2 ASN A 18 16.900 14.476 -13.328 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.610 13.136 -14.420 1.00 0.00 H new ATOM 0 HD21 ASN A 18 14.455 16.384 -14.953 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.089 16.247 -14.296 1.00 0.00 H new ATOM 267 N CYS A 19 16.208 10.654 -13.231 1.00 0.00 N ATOM 268 CA CYS A 19 16.943 9.396 -13.261 1.00 0.00 C ATOM 269 C CYS A 19 18.197 9.519 -14.122 1.00 0.00 C ATOM 270 O CYS A 19 18.149 10.039 -15.237 1.00 0.00 O ATOM 271 CB CYS A 19 16.052 8.273 -13.796 1.00 0.00 C ATOM 272 SG CYS A 19 14.503 8.046 -12.864 1.00 0.00 S ATOM 0 H CYS A 19 15.425 10.700 -13.883 1.00 0.00 H new ATOM 0 HA CYS A 19 17.245 9.156 -12.242 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.809 8.481 -14.838 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.614 7.339 -13.780 1.00 0.00 H new ATOM 277 N VAL A 20 19.319 9.035 -13.597 1.00 0.00 N ATOM 278 CA VAL A 20 20.585 9.089 -14.317 1.00 0.00 C ATOM 279 C VAL A 20 21.412 7.833 -14.070 1.00 0.00 C ATOM 280 O VAL A 20 21.385 7.265 -12.978 1.00 0.00 O ATOM 281 CB VAL A 20 21.411 10.323 -13.909 1.00 0.00 C ATOM 282 CG1 VAL A 20 20.718 11.602 -14.356 1.00 0.00 C ATOM 283 CG2 VAL A 20 21.647 10.332 -12.406 1.00 0.00 C ATOM 0 H VAL A 20 19.376 8.601 -12.676 1.00 0.00 H new ATOM 0 HA VAL A 20 20.343 9.158 -15.378 1.00 0.00 H new ATOM 0 HB VAL A 20 22.380 10.271 -14.406 1.00 0.00 H new ATOM 0 HG11 VAL A 20 21.317 12.463 -14.059 1.00 0.00 H new ATOM 0 HG12 VAL A 20 20.605 11.595 -15.440 1.00 0.00 H new ATOM 0 HG13 VAL A 20 19.735 11.665 -13.890 1.00 0.00 H new ATOM 0 HG21 VAL A 20 22.232 11.211 -12.135 1.00 0.00 H new ATOM 0 HG22 VAL A 20 20.689 10.360 -11.887 1.00 0.00 H new ATOM 0 HG23 VAL A 20 22.189 9.432 -12.117 1.00 0.00 H new ATOM 293 N TYR A 21 22.147 7.404 -15.090 1.00 0.00 N ATOM 294 CA TYR A 21 22.981 6.213 -14.984 1.00 0.00 C ATOM 295 C TYR A 21 23.907 6.303 -13.774 1.00 0.00 C ATOM 296 O TYR A 21 24.683 7.249 -13.641 1.00 0.00 O ATOM 297 CB TYR A 21 23.806 6.027 -16.258 1.00 0.00 C ATOM 298 CG TYR A 21 24.795 4.886 -16.179 1.00 0.00 C ATOM 299 CD1 TYR A 21 24.368 3.565 -16.246 1.00 0.00 C ATOM 300 CD2 TYR A 21 26.155 5.128 -16.036 1.00 0.00 C ATOM 301 CE1 TYR A 21 25.267 2.520 -16.173 1.00 0.00 C ATOM 302 CE2 TYR A 21 27.062 4.089 -15.963 1.00 0.00 C ATOM 303 CZ TYR A 21 26.613 2.786 -16.033 1.00 0.00 C ATOM 304 OH TYR A 21 27.513 1.748 -15.960 1.00 0.00 O ATOM 0 H TYR A 21 22.182 7.864 -16.000 1.00 0.00 H new ATOM 0 HA TYR A 21 22.325 5.352 -14.855 1.00 0.00 H new ATOM 0 HB2 TYR A 21 23.131 5.854 -17.096 1.00 0.00 H new ATOM 0 HB3 TYR A 21 24.346 6.950 -16.469 1.00 0.00 H new ATOM 0 HD1 TYR A 21 23.315 3.353 -16.357 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.510 6.147 -15.981 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.918 1.499 -16.225 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.116 4.295 -15.852 1.00 0.00 H new ATOM 0 HH TYR A 21 28.420 2.107 -15.864 1.00 0.00 H new ATOM 314 N ASP A 22 23.819 5.310 -12.896 1.00 0.00 N ATOM 315 CA ASP A 22 24.649 5.274 -11.697 1.00 0.00 C ATOM 316 C ASP A 22 26.114 5.049 -12.058 1.00 0.00 C ATOM 317 O ASP A 22 26.601 3.919 -12.044 1.00 0.00 O ATOM 318 CB ASP A 22 24.169 4.172 -10.751 1.00 0.00 C ATOM 319 CG ASP A 22 24.530 4.452 -9.306 1.00 0.00 C ATOM 320 OD1 ASP A 22 25.553 5.128 -9.071 1.00 0.00 O ATOM 321 OD2 ASP A 22 23.791 3.993 -8.410 1.00 0.00 O ATOM 0 H ASP A 22 23.182 4.519 -12.992 1.00 0.00 H new ATOM 0 HA ASP A 22 24.560 6.237 -11.194 1.00 0.00 H new ATOM 0 HB2 ASP A 22 23.088 4.068 -10.839 1.00 0.00 H new ATOM 0 HB3 ASP A 22 24.607 3.221 -11.054 1.00 0.00 H new ATOM 326 N ALA A 23 26.812 6.133 -12.381 1.00 0.00 N ATOM 327 CA ALA A 23 28.221 6.054 -12.745 1.00 0.00 C ATOM 328 C ALA A 23 29.070 5.610 -11.558 1.00 0.00 C ATOM 329 O ALA A 23 30.216 5.192 -11.724 1.00 0.00 O ATOM 330 CB ALA A 23 28.707 7.397 -13.269 1.00 0.00 C ATOM 0 H ALA A 23 26.424 7.076 -12.398 1.00 0.00 H new ATOM 0 HA ALA A 23 28.326 5.309 -13.534 1.00 0.00 H new ATOM 0 HB1 ALA A 23 29.761 7.323 -13.537 1.00 0.00 H new ATOM 0 HB2 ALA A 23 28.127 7.675 -14.149 1.00 0.00 H new ATOM 0 HB3 ALA A 23 28.581 8.156 -12.497 1.00 0.00 H new ATOM 336 N TYR A 24 28.501 5.703 -10.362 1.00 0.00 N ATOM 337 CA TYR A 24 29.207 5.314 -9.147 1.00 0.00 C ATOM 338 C TYR A 24 29.049 3.820 -8.880 1.00 0.00 C ATOM 339 O TYR A 24 29.537 3.302 -7.877 1.00 0.00 O ATOM 340 CB TYR A 24 28.688 6.114 -7.951 1.00 0.00 C ATOM 341 CG TYR A 24 29.442 7.402 -7.711 1.00 0.00 C ATOM 342 CD1 TYR A 24 29.061 8.581 -8.340 1.00 0.00 C ATOM 343 CD2 TYR A 24 30.536 7.440 -6.855 1.00 0.00 C ATOM 344 CE1 TYR A 24 29.748 9.760 -8.124 1.00 0.00 C ATOM 345 CE2 TYR A 24 31.228 8.615 -6.632 1.00 0.00 C ATOM 346 CZ TYR A 24 30.831 9.772 -7.269 1.00 0.00 C ATOM 347 OH TYR A 24 31.517 10.944 -7.050 1.00 0.00 O ATOM 0 H TYR A 24 27.552 6.045 -10.207 1.00 0.00 H new ATOM 0 HA TYR A 24 30.266 5.530 -9.288 1.00 0.00 H new ATOM 0 HB2 TYR A 24 27.634 6.344 -8.108 1.00 0.00 H new ATOM 0 HB3 TYR A 24 28.749 5.495 -7.056 1.00 0.00 H new ATOM 0 HD1 TYR A 24 28.213 8.576 -9.009 1.00 0.00 H new ATOM 0 HD2 TYR A 24 30.851 6.536 -6.355 1.00 0.00 H new ATOM 0 HE1 TYR A 24 29.439 10.667 -8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 24 32.075 8.627 -5.962 1.00 0.00 H new ATOM 0 HH TYR A 24 32.251 10.781 -6.422 1.00 0.00 H new ATOM 357 N GLY A 25 28.363 3.133 -9.789 1.00 0.00 N ATOM 358 CA GLY A 25 28.152 1.705 -9.635 1.00 0.00 C ATOM 359 C GLY A 25 26.682 1.337 -9.597 1.00 0.00 C ATOM 360 O GLY A 25 26.032 1.452 -8.558 1.00 0.00 O ATOM 0 H GLY A 25 27.950 3.539 -10.628 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.634 1.179 -10.459 1.00 0.00 H new ATOM 0 HA3 GLY A 25 28.632 1.367 -8.717 1.00 0.00 H new ATOM 364 N CYS A 26 26.155 0.893 -10.733 1.00 0.00 N ATOM 365 CA CYS A 26 24.752 0.508 -10.827 1.00 0.00 C ATOM 366 C CYS A 26 24.579 -0.985 -10.566 1.00 0.00 C ATOM 367 O CYS A 26 23.616 -1.599 -11.024 1.00 0.00 O ATOM 368 CB CYS A 26 24.196 0.863 -12.208 1.00 0.00 C ATOM 369 SG CYS A 26 24.758 -0.242 -13.543 1.00 0.00 S ATOM 0 H CYS A 26 26.679 0.791 -11.602 1.00 0.00 H new ATOM 0 HA CYS A 26 24.198 1.058 -10.067 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.107 0.840 -12.166 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.484 1.886 -12.452 1.00 0.00 H new ATOM 374 N GLY A 27 25.519 -1.563 -9.824 1.00 0.00 N ATOM 375 CA GLY A 27 25.452 -2.979 -9.514 1.00 0.00 C ATOM 376 C GLY A 27 26.178 -3.832 -10.535 1.00 0.00 C ATOM 377 O GLY A 27 26.182 -5.059 -10.439 1.00 0.00 O ATOM 0 H GLY A 27 26.325 -1.076 -9.432 1.00 0.00 H new ATOM 0 HA2 GLY A 27 25.883 -3.153 -8.528 1.00 0.00 H new ATOM 0 HA3 GLY A 27 24.408 -3.288 -9.464 1.00 0.00 H new ATOM 381 N ALA A 28 26.792 -3.181 -11.518 1.00 0.00 N ATOM 382 CA ALA A 28 27.525 -3.887 -12.561 1.00 0.00 C ATOM 383 C ALA A 28 28.966 -4.149 -12.139 1.00 0.00 C ATOM 384 O ALA A 28 29.815 -4.484 -12.965 1.00 0.00 O ATOM 385 CB ALA A 28 27.489 -3.095 -13.860 1.00 0.00 C ATOM 0 H ALA A 28 26.796 -2.165 -11.613 1.00 0.00 H new ATOM 0 HA ALA A 28 27.041 -4.850 -12.722 1.00 0.00 H new ATOM 0 HB1 ALA A 28 28.040 -3.634 -14.630 1.00 0.00 H new ATOM 0 HB2 ALA A 28 26.455 -2.965 -14.178 1.00 0.00 H new ATOM 0 HB3 ALA A 28 27.946 -2.118 -13.703 1.00 0.00 H new ATOM 391 N VAL A 29 29.237 -3.994 -10.846 1.00 0.00 N ATOM 392 CA VAL A 29 30.576 -4.215 -10.314 1.00 0.00 C ATOM 393 C VAL A 29 30.735 -5.640 -9.797 1.00 0.00 C ATOM 394 O VAL A 29 31.786 -6.258 -9.963 1.00 0.00 O ATOM 395 CB VAL A 29 30.897 -3.229 -9.174 1.00 0.00 C ATOM 396 CG1 VAL A 29 32.324 -3.424 -8.685 1.00 0.00 C ATOM 397 CG2 VAL A 29 30.672 -1.796 -9.632 1.00 0.00 C ATOM 0 H VAL A 29 28.547 -3.716 -10.148 1.00 0.00 H new ATOM 0 HA VAL A 29 31.273 -4.050 -11.135 1.00 0.00 H new ATOM 0 HB VAL A 29 30.223 -3.430 -8.341 1.00 0.00 H new ATOM 0 HG11 VAL A 29 32.532 -2.719 -7.880 1.00 0.00 H new ATOM 0 HG12 VAL A 29 32.446 -4.442 -8.316 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.017 -3.250 -9.508 1.00 0.00 H new ATOM 0 HG21 VAL A 29 30.903 -1.112 -8.815 1.00 0.00 H new ATOM 0 HG22 VAL A 29 31.320 -1.579 -10.481 1.00 0.00 H new ATOM 0 HG23 VAL A 29 29.631 -1.668 -9.929 1.00 0.00 H new TER 407 VAL A 29