USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.0717 K(o=0.072,f=-0.71) USER MOD Single : A 11 GLN : amide:sc= -0.132 X(o=-0.13,f=-0.13) USER MOD Single : A 12 ASN : amide:sc= -0.485 K(o=-0.48,f=-1.1!) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.0208 X(o=-0.021,f=0.16) USER MOD Single : A 28 MET CE :methyl -147:sc= -2.63 (180deg=-5.28!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 58 N CYS A 5 -7.371 9.108 -2.908 1.00 0.00 N ATOM 59 CA CYS A 5 -7.950 7.821 -2.540 1.00 0.00 C ATOM 60 C CYS A 5 -9.467 7.840 -2.699 1.00 0.00 C ATOM 61 O CYS A 5 -10.200 8.052 -1.733 1.00 0.00 O ATOM 62 CB CYS A 5 -7.582 7.467 -1.097 1.00 0.00 C ATOM 63 SG CYS A 5 -5.798 7.562 -0.740 1.00 0.00 S ATOM 0 HA CYS A 5 -7.542 7.063 -3.209 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -8.113 8.139 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -7.932 6.457 -0.881 1.00 0.00 H new ATOM 68 N ILE A 6 -9.930 7.618 -3.924 1.00 0.00 N ATOM 69 CA ILE A 6 -11.360 7.610 -4.212 1.00 0.00 C ATOM 70 C ILE A 6 -11.919 6.190 -4.184 1.00 0.00 C ATOM 71 O ILE A 6 -13.084 5.979 -3.852 1.00 0.00 O ATOM 72 CB ILE A 6 -11.661 8.248 -5.584 1.00 0.00 C ATOM 73 CG1 ILE A 6 -13.173 8.319 -5.824 1.00 0.00 C ATOM 74 CG2 ILE A 6 -10.976 7.466 -6.696 1.00 0.00 C ATOM 75 CD1 ILE A 6 -13.672 9.719 -6.109 1.00 0.00 C ATOM 0 H ILE A 6 -9.336 7.441 -4.734 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.844 8.201 -3.434 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.267 9.264 -5.587 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -13.431 7.672 -6.662 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -13.691 7.928 -4.948 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.199 7.929 -7.657 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -9.898 7.469 -6.533 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -11.340 6.439 -6.696 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -14.750 9.696 -6.269 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -13.445 10.366 -5.261 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -13.181 10.106 -7.002 1.00 0.00 H new ATOM 87 N SER A 7 -11.079 5.221 -4.533 1.00 0.00 N ATOM 88 CA SER A 7 -11.492 3.821 -4.547 1.00 0.00 C ATOM 89 C SER A 7 -10.389 2.915 -4.006 1.00 0.00 C ATOM 90 O SER A 7 -10.356 1.722 -4.304 1.00 0.00 O ATOM 91 CB SER A 7 -11.867 3.395 -5.967 1.00 0.00 C ATOM 92 OG SER A 7 -12.917 4.196 -6.480 1.00 0.00 O ATOM 0 H SER A 7 -10.110 5.378 -4.810 1.00 0.00 H new ATOM 0 HA SER A 7 -12.363 3.721 -3.900 1.00 0.00 H new ATOM 0 HB2 SER A 7 -10.995 3.474 -6.616 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.171 2.348 -5.968 1.00 0.00 H new ATOM 0 HG SER A 7 -13.137 3.904 -7.389 1.00 0.00 H new ATOM 98 N ASN A 8 -9.488 3.487 -3.211 1.00 0.00 N ATOM 99 CA ASN A 8 -8.387 2.726 -2.630 1.00 0.00 C ATOM 100 C ASN A 8 -7.497 2.132 -3.722 1.00 0.00 C ATOM 101 O ASN A 8 -7.937 1.279 -4.493 1.00 0.00 O ATOM 102 CB ASN A 8 -8.929 1.609 -1.736 1.00 0.00 C ATOM 103 CG ASN A 8 -9.522 2.139 -0.445 1.00 0.00 C ATOM 104 OD1 ASN A 8 -10.417 2.984 -0.459 1.00 0.00 O ATOM 105 ND2 ASN A 8 -9.023 1.643 0.682 1.00 0.00 N ATOM 0 H ASN A 8 -9.499 4.474 -2.955 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.786 3.407 -2.027 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.690 1.049 -2.280 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.125 0.911 -1.504 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.382 1.961 1.582 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.281 0.944 0.647 1.00 0.00 H new ATOM 112 N PRO A 9 -6.227 2.570 -3.804 1.00 0.00 N ATOM 113 CA PRO A 9 -5.283 2.071 -4.808 1.00 0.00 C ATOM 114 C PRO A 9 -4.759 0.677 -4.474 1.00 0.00 C ATOM 115 O PRO A 9 -4.166 0.008 -5.321 1.00 0.00 O ATOM 116 CB PRO A 9 -4.149 3.090 -4.751 1.00 0.00 C ATOM 117 CG PRO A 9 -4.160 3.569 -3.342 1.00 0.00 C ATOM 118 CD PRO A 9 -5.607 3.585 -2.926 1.00 0.00 C ATOM 0 HA PRO A 9 -5.745 1.972 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.192 2.636 -5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -4.314 3.909 -5.451 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.576 2.910 -2.700 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.719 4.563 -3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.725 3.331 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.055 4.568 -3.069 1.00 0.00 H new ATOM 126 N CYS A 10 -4.977 0.246 -3.234 1.00 0.00 N ATOM 127 CA CYS A 10 -4.522 -1.068 -2.789 1.00 0.00 C ATOM 128 C CYS A 10 -4.960 -2.159 -3.763 1.00 0.00 C ATOM 129 O CYS A 10 -5.682 -1.891 -4.724 1.00 0.00 O ATOM 130 CB CYS A 10 -5.058 -1.372 -1.388 1.00 0.00 C ATOM 131 SG CYS A 10 -4.813 -0.023 -0.184 1.00 0.00 S ATOM 0 H CYS A 10 -5.465 0.787 -2.520 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.433 -1.053 -2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.123 -1.592 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.571 -2.272 -1.012 1.00 0.00 H new ATOM 136 N GLN A 11 -4.514 -3.387 -3.515 1.00 0.00 N ATOM 137 CA GLN A 11 -4.858 -4.511 -4.380 1.00 0.00 C ATOM 138 C GLN A 11 -5.805 -5.481 -3.680 1.00 0.00 C ATOM 139 O GLN A 11 -6.781 -5.944 -4.271 1.00 0.00 O ATOM 140 CB GLN A 11 -3.589 -5.244 -4.822 1.00 0.00 C ATOM 141 CG GLN A 11 -3.313 -5.139 -6.313 1.00 0.00 C ATOM 142 CD GLN A 11 -4.420 -5.744 -7.154 1.00 0.00 C ATOM 143 OE1 GLN A 11 -4.759 -6.918 -7.003 1.00 0.00 O ATOM 144 NE2 GLN A 11 -4.990 -4.943 -8.047 1.00 0.00 N ATOM 0 H GLN A 11 -3.916 -3.629 -2.725 1.00 0.00 H new ATOM 0 HA GLN A 11 -5.369 -4.115 -5.258 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.737 -4.841 -4.274 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -3.674 -6.296 -4.550 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.188 -4.090 -6.583 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.373 -5.641 -6.541 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.677 -3.976 -8.138 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.741 -5.294 -8.642 1.00 0.00 H new ATOM 153 N ASN A 12 -5.509 -5.789 -2.424 1.00 0.00 N ATOM 154 CA ASN A 12 -6.335 -6.711 -1.652 1.00 0.00 C ATOM 155 C ASN A 12 -7.443 -5.964 -0.905 1.00 0.00 C ATOM 156 O ASN A 12 -8.536 -5.773 -1.436 1.00 0.00 O ATOM 157 CB ASN A 12 -5.469 -7.509 -0.672 1.00 0.00 C ATOM 158 CG ASN A 12 -5.104 -8.880 -1.208 1.00 0.00 C ATOM 159 OD1 ASN A 12 -5.904 -9.526 -1.884 1.00 0.00 O ATOM 160 ND2 ASN A 12 -3.892 -9.329 -0.907 1.00 0.00 N ATOM 0 H ASN A 12 -4.706 -5.416 -1.918 1.00 0.00 H new ATOM 0 HA ASN A 12 -6.808 -7.406 -2.346 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.557 -6.951 -0.459 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -6.002 -7.621 0.272 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.590 -10.245 -1.239 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.262 -8.758 -0.343 1.00 0.00 H new ATOM 167 N ASP A 13 -7.158 -5.541 0.325 1.00 0.00 N ATOM 168 CA ASP A 13 -8.137 -4.818 1.129 1.00 0.00 C ATOM 169 C ASP A 13 -7.448 -3.853 2.086 1.00 0.00 C ATOM 170 O ASP A 13 -7.924 -3.619 3.197 1.00 0.00 O ATOM 171 CB ASP A 13 -9.008 -5.801 1.914 1.00 0.00 C ATOM 172 CG ASP A 13 -10.378 -5.234 2.231 1.00 0.00 C ATOM 173 OD1 ASP A 13 -10.444 -4.149 2.846 1.00 0.00 O ATOM 174 OD2 ASP A 13 -11.384 -5.875 1.861 1.00 0.00 O ATOM 0 H ASP A 13 -6.259 -5.687 0.784 1.00 0.00 H new ATOM 0 HA ASP A 13 -8.770 -4.241 0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -9.122 -6.720 1.339 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -8.504 -6.067 2.843 1.00 0.00 H new ATOM 179 N ALA A 14 -6.321 -3.300 1.650 1.00 0.00 N ATOM 180 CA ALA A 14 -5.564 -2.365 2.471 1.00 0.00 C ATOM 181 C ALA A 14 -6.231 -0.993 2.508 1.00 0.00 C ATOM 182 O ALA A 14 -7.023 -0.653 1.628 1.00 0.00 O ATOM 183 CB ALA A 14 -4.138 -2.245 1.952 1.00 0.00 C ATOM 0 H ALA A 14 -5.913 -3.484 0.733 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.541 -2.754 3.489 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.582 -1.543 2.574 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.655 -3.222 1.986 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.154 -1.884 0.924 1.00 0.00 H new ATOM 189 N THR A 15 -5.902 -0.211 3.530 1.00 0.00 N ATOM 190 CA THR A 15 -6.466 1.126 3.682 1.00 0.00 C ATOM 191 C THR A 15 -5.546 2.172 3.060 1.00 0.00 C ATOM 192 O THR A 15 -4.335 1.976 2.979 1.00 0.00 O ATOM 193 CB THR A 15 -6.690 1.443 5.161 1.00 0.00 C ATOM 194 OG1 THR A 15 -7.154 0.298 5.854 1.00 0.00 O ATOM 195 CG2 THR A 15 -7.691 2.555 5.391 1.00 0.00 C ATOM 0 H THR A 15 -5.248 -0.479 4.265 1.00 0.00 H new ATOM 0 HA THR A 15 -7.425 1.153 3.164 1.00 0.00 H new ATOM 0 HB THR A 15 -5.719 1.767 5.537 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.290 0.520 6.799 1.00 0.00 H new ATOM 0 HG21 THR A 15 -7.802 2.729 6.461 1.00 0.00 H new ATOM 0 HG22 THR A 15 -7.338 3.467 4.910 1.00 0.00 H new ATOM 0 HG23 THR A 15 -8.654 2.271 4.967 1.00 0.00 H new ATOM 203 N CYS A 16 -6.129 3.281 2.618 1.00 0.00 N ATOM 204 CA CYS A 16 -5.358 4.354 2.000 1.00 0.00 C ATOM 205 C CYS A 16 -4.882 5.359 3.043 1.00 0.00 C ATOM 206 O CYS A 16 -5.628 5.728 3.949 1.00 0.00 O ATOM 207 CB CYS A 16 -6.197 5.064 0.936 1.00 0.00 C ATOM 208 SG CYS A 16 -5.244 5.622 -0.513 1.00 0.00 S ATOM 0 H CYS A 16 -7.131 3.460 2.676 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.482 3.910 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.986 4.390 0.601 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.686 5.926 1.390 1.00 0.00 H new ATOM 213 N LEU A 17 -3.635 5.800 2.907 1.00 0.00 N ATOM 214 CA LEU A 17 -3.059 6.764 3.836 1.00 0.00 C ATOM 215 C LEU A 17 -2.244 7.818 3.091 1.00 0.00 C ATOM 216 O LEU A 17 -1.044 7.648 2.875 1.00 0.00 O ATOM 217 CB LEU A 17 -2.179 6.051 4.866 1.00 0.00 C ATOM 218 CG LEU A 17 -2.835 5.822 6.230 1.00 0.00 C ATOM 219 CD1 LEU A 17 -3.388 4.408 6.325 1.00 0.00 C ATOM 220 CD2 LEU A 17 -1.842 6.083 7.352 1.00 0.00 C ATOM 0 H LEU A 17 -3.004 5.504 2.162 1.00 0.00 H new ATOM 0 HA LEU A 17 -3.877 7.264 4.355 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.878 5.086 4.458 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.270 6.634 5.010 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.663 6.523 6.335 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.851 4.263 7.301 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -4.133 4.255 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.577 3.691 6.198 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.327 5.915 8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.993 5.407 7.251 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.493 7.114 7.297 1.00 0.00 H new ATOM 232 N ASP A 18 -2.903 8.905 2.703 1.00 0.00 N ATOM 233 CA ASP A 18 -2.244 9.986 1.982 1.00 0.00 C ATOM 234 C ASP A 18 -1.678 11.020 2.950 1.00 0.00 C ATOM 235 O ASP A 18 -2.238 11.254 4.021 1.00 0.00 O ATOM 236 CB ASP A 18 -3.231 10.656 1.026 1.00 0.00 C ATOM 237 CG ASP A 18 -4.552 10.989 1.692 1.00 0.00 C ATOM 238 OD1 ASP A 18 -4.554 11.240 2.915 1.00 0.00 O ATOM 239 OD2 ASP A 18 -5.585 11.000 0.989 1.00 0.00 O ATOM 0 H ASP A 18 -3.896 9.060 2.877 1.00 0.00 H new ATOM 0 HA ASP A 18 -1.419 9.561 1.410 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.786 11.570 0.632 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.412 9.998 0.176 1.00 0.00 H new ATOM 244 N GLN A 19 -0.565 11.636 2.566 1.00 0.00 N ATOM 245 CA GLN A 19 0.078 12.645 3.399 1.00 0.00 C ATOM 246 C GLN A 19 0.363 13.912 2.598 1.00 0.00 C ATOM 247 O GLN A 19 -0.336 14.915 2.734 1.00 0.00 O ATOM 248 CB GLN A 19 1.378 12.097 3.991 1.00 0.00 C ATOM 249 CG GLN A 19 1.161 11.108 5.124 1.00 0.00 C ATOM 250 CD GLN A 19 2.080 9.905 5.033 1.00 0.00 C ATOM 251 OE1 GLN A 19 1.690 8.848 4.539 1.00 0.00 O ATOM 252 NE2 GLN A 19 3.309 10.063 5.511 1.00 0.00 N ATOM 0 H GLN A 19 -0.089 11.454 1.682 1.00 0.00 H new ATOM 0 HA GLN A 19 -0.604 12.897 4.211 1.00 0.00 H new ATOM 0 HB2 GLN A 19 1.951 11.612 3.201 1.00 0.00 H new ATOM 0 HB3 GLN A 19 1.980 12.929 4.356 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.322 11.612 6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.125 10.770 5.113 1.00 0.00 H new ATOM 0 HE21 GLN A 19 3.589 10.958 5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 19 3.973 9.289 5.477 1.00 0.00 H new ATOM 261 N ILE A 20 1.395 13.856 1.762 1.00 0.00 N ATOM 262 CA ILE A 20 1.772 14.997 0.937 1.00 0.00 C ATOM 263 C ILE A 20 2.114 14.557 -0.483 1.00 0.00 C ATOM 264 O ILE A 20 3.264 14.648 -0.914 1.00 0.00 O ATOM 265 CB ILE A 20 2.976 15.750 1.537 1.00 0.00 C ATOM 266 CG1 ILE A 20 4.135 14.784 1.792 1.00 0.00 C ATOM 267 CG2 ILE A 20 2.572 16.454 2.824 1.00 0.00 C ATOM 268 CD1 ILE A 20 5.491 15.365 1.457 1.00 0.00 C ATOM 0 H ILE A 20 1.984 13.033 1.638 1.00 0.00 H new ATOM 0 HA ILE A 20 0.913 15.668 0.909 1.00 0.00 H new ATOM 0 HB ILE A 20 3.307 16.503 0.822 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.125 14.486 2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.980 13.880 1.203 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.433 16.981 3.236 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.776 17.168 2.614 1.00 0.00 H new ATOM 0 HG23 ILE A 20 2.218 15.718 3.546 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.265 14.625 1.662 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.520 15.637 0.402 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.667 16.252 2.065 1.00 0.00 H new ATOM 280 N GLY A 21 1.108 14.074 -1.204 1.00 0.00 N ATOM 281 CA GLY A 21 1.321 13.623 -2.566 1.00 0.00 C ATOM 282 C GLY A 21 1.539 12.125 -2.653 1.00 0.00 C ATOM 283 O GLY A 21 1.243 11.506 -3.674 1.00 0.00 O ATOM 0 H GLY A 21 0.149 13.987 -0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.460 13.898 -3.175 1.00 0.00 H new ATOM 0 HA3 GLY A 21 2.186 14.138 -2.985 1.00 0.00 H new ATOM 287 N GLU A 22 2.058 11.541 -1.577 1.00 0.00 N ATOM 288 CA GLU A 22 2.316 10.107 -1.533 1.00 0.00 C ATOM 289 C GLU A 22 1.580 9.457 -0.366 1.00 0.00 C ATOM 290 O GLU A 22 1.402 10.070 0.687 1.00 0.00 O ATOM 291 CB GLU A 22 3.819 9.842 -1.415 1.00 0.00 C ATOM 292 CG GLU A 22 4.172 8.367 -1.307 1.00 0.00 C ATOM 293 CD GLU A 22 5.268 7.955 -2.270 1.00 0.00 C ATOM 294 OE1 GLU A 22 5.032 8.013 -3.496 1.00 0.00 O ATOM 295 OE2 GLU A 22 6.360 7.576 -1.800 1.00 0.00 O ATOM 0 H GLU A 22 2.308 12.040 -0.723 1.00 0.00 H new ATOM 0 HA GLU A 22 1.948 9.668 -2.460 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.323 10.265 -2.284 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.203 10.364 -0.539 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.489 8.147 -0.287 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.281 7.769 -1.500 1.00 0.00 H new ATOM 302 N PHE A 23 1.157 8.213 -0.559 1.00 0.00 N ATOM 303 CA PHE A 23 0.441 7.478 0.477 1.00 0.00 C ATOM 304 C PHE A 23 0.982 6.061 0.612 1.00 0.00 C ATOM 305 O PHE A 23 1.957 5.692 -0.043 1.00 0.00 O ATOM 306 CB PHE A 23 -1.053 7.433 0.157 1.00 0.00 C ATOM 307 CG PHE A 23 -1.350 6.975 -1.235 1.00 0.00 C ATOM 308 CD1 PHE A 23 -1.097 5.670 -1.621 1.00 0.00 C ATOM 309 CD2 PHE A 23 -1.883 7.854 -2.160 1.00 0.00 C ATOM 310 CE1 PHE A 23 -1.370 5.251 -2.906 1.00 0.00 C ATOM 311 CE2 PHE A 23 -2.159 7.443 -3.446 1.00 0.00 C ATOM 312 CZ PHE A 23 -1.903 6.138 -3.822 1.00 0.00 C ATOM 0 H PHE A 23 1.298 7.692 -1.424 1.00 0.00 H new ATOM 0 HA PHE A 23 0.590 7.997 1.424 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.548 6.767 0.864 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.478 8.426 0.303 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -0.682 4.973 -0.908 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.085 8.875 -1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.167 4.231 -3.196 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.575 8.140 -4.159 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.119 5.812 -4.829 1.00 0.00 H new ATOM 322 N GLN A 24 0.339 5.270 1.463 1.00 0.00 N ATOM 323 CA GLN A 24 0.749 3.891 1.682 1.00 0.00 C ATOM 324 C GLN A 24 -0.447 3.021 2.049 1.00 0.00 C ATOM 325 O GLN A 24 -1.307 3.426 2.832 1.00 0.00 O ATOM 326 CB GLN A 24 1.805 3.819 2.788 1.00 0.00 C ATOM 327 CG GLN A 24 2.577 2.510 2.807 1.00 0.00 C ATOM 328 CD GLN A 24 2.463 1.782 4.132 1.00 0.00 C ATOM 329 OE1 GLN A 24 2.049 0.624 4.184 1.00 0.00 O ATOM 330 NE2 GLN A 24 2.830 2.460 5.214 1.00 0.00 N ATOM 0 H GLN A 24 -0.469 5.562 2.013 1.00 0.00 H new ATOM 0 HA GLN A 24 1.179 3.515 0.754 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.507 4.643 2.663 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.318 3.958 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.209 1.864 2.010 1.00 0.00 H new ATOM 0 HG3 GLN A 24 3.628 2.710 2.596 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.168 3.418 5.125 1.00 0.00 H new ATOM 0 HE22 GLN A 24 2.774 2.022 6.134 1.00 0.00 H new ATOM 339 N CYS A 25 -0.493 1.822 1.477 1.00 0.00 N ATOM 340 CA CYS A 25 -1.582 0.889 1.743 1.00 0.00 C ATOM 341 C CYS A 25 -1.248 -0.001 2.937 1.00 0.00 C ATOM 342 O CYS A 25 -0.198 -0.643 2.967 1.00 0.00 O ATOM 343 CB CYS A 25 -1.854 0.024 0.511 1.00 0.00 C ATOM 344 SG CYS A 25 -3.011 0.767 -0.688 1.00 0.00 S ATOM 0 H CYS A 25 0.211 1.474 0.826 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.476 1.467 1.976 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.908 -0.179 0.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.254 -0.936 0.837 1.00 0.00 H new ATOM 349 N ILE A 26 -2.146 -0.038 3.916 1.00 0.00 N ATOM 350 CA ILE A 26 -1.940 -0.853 5.108 1.00 0.00 C ATOM 351 C ILE A 26 -2.508 -2.253 4.912 1.00 0.00 C ATOM 352 O ILE A 26 -3.697 -2.418 4.644 1.00 0.00 O ATOM 353 CB ILE A 26 -2.587 -0.217 6.351 1.00 0.00 C ATOM 354 CG1 ILE A 26 -2.185 1.254 6.467 1.00 0.00 C ATOM 355 CG2 ILE A 26 -2.187 -0.985 7.601 1.00 0.00 C ATOM 356 CD1 ILE A 26 -0.695 1.461 6.639 1.00 0.00 C ATOM 0 H ILE A 26 -3.021 0.485 3.908 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.863 -0.914 5.267 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.671 -0.267 6.248 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -2.517 1.785 5.575 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.706 1.699 7.315 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.651 -0.526 8.474 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.520 -2.019 7.515 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -1.103 -0.961 7.711 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -0.482 2.527 6.715 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.360 0.959 7.547 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.168 1.046 5.780 1.00 0.00 H new ATOM 368 N CYS A 27 -1.646 -3.256 5.040 1.00 0.00 N ATOM 369 CA CYS A 27 -2.057 -4.645 4.865 1.00 0.00 C ATOM 370 C CYS A 27 -1.608 -5.506 6.044 1.00 0.00 C ATOM 371 O CYS A 27 -1.227 -4.989 7.094 1.00 0.00 O ATOM 372 CB CYS A 27 -1.475 -5.193 3.559 1.00 0.00 C ATOM 373 SG CYS A 27 -2.699 -5.402 2.225 1.00 0.00 S ATOM 0 H CYS A 27 -0.659 -3.133 5.264 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.146 -4.680 4.821 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.690 -4.521 3.214 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.005 -6.156 3.760 1.00 0.00 H new ATOM 378 N MET A 28 -1.660 -6.823 5.862 1.00 0.00 N ATOM 379 CA MET A 28 -1.263 -7.761 6.905 1.00 0.00 C ATOM 380 C MET A 28 0.227 -8.087 6.802 1.00 0.00 C ATOM 381 O MET A 28 0.739 -8.333 5.709 1.00 0.00 O ATOM 382 CB MET A 28 -2.085 -9.047 6.790 1.00 0.00 C ATOM 383 CG MET A 28 -1.774 -10.070 7.870 1.00 0.00 C ATOM 384 SD MET A 28 -1.201 -11.645 7.204 1.00 0.00 S ATOM 385 CE MET A 28 0.245 -11.929 8.221 1.00 0.00 C ATOM 0 H MET A 28 -1.975 -7.265 4.998 1.00 0.00 H new ATOM 0 HA MET A 28 -1.450 -7.298 7.874 1.00 0.00 H new ATOM 0 HB2 MET A 28 -3.145 -8.795 6.835 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.905 -9.497 5.814 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.013 -9.666 8.538 1.00 0.00 H new ATOM 0 HG3 MET A 28 -2.668 -10.239 8.471 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.002 -12.454 7.639 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.645 -10.973 8.559 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.031 -12.533 9.085 1.00 0.00 H new ATOM 395 N PRO A 29 0.949 -8.100 7.942 1.00 0.00 N ATOM 396 CA PRO A 29 2.382 -8.402 7.978 1.00 0.00 C ATOM 397 C PRO A 29 2.762 -9.555 7.054 1.00 0.00 C ATOM 398 O PRO A 29 2.530 -10.721 7.370 1.00 0.00 O ATOM 399 CB PRO A 29 2.638 -8.783 9.448 1.00 0.00 C ATOM 400 CG PRO A 29 1.307 -8.714 10.134 1.00 0.00 C ATOM 401 CD PRO A 29 0.442 -7.826 9.288 1.00 0.00 C ATOM 0 HA PRO A 29 2.979 -7.557 7.634 1.00 0.00 H new ATOM 0 HB2 PRO A 29 3.063 -9.784 9.523 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.350 -8.099 9.909 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.868 -9.707 10.231 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.409 -8.311 11.142 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.615 -8.074 9.384 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.548 -6.775 9.558 1.00 0.00 H new ATOM 409 N GLY A 30 3.346 -9.217 5.910 1.00 0.00 N ATOM 410 CA GLY A 30 3.748 -10.231 4.952 1.00 0.00 C ATOM 411 C GLY A 30 3.302 -9.904 3.539 1.00 0.00 C ATOM 412 O GLY A 30 3.728 -10.551 2.582 1.00 0.00 O ATOM 0 H GLY A 30 3.549 -8.258 5.628 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.833 -10.336 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.329 -11.193 5.248 1.00 0.00 H new ATOM 416 N TYR A 31 2.440 -8.899 3.407 1.00 0.00 N ATOM 417 CA TYR A 31 1.936 -8.488 2.103 1.00 0.00 C ATOM 418 C TYR A 31 2.840 -7.423 1.488 1.00 0.00 C ATOM 419 O TYR A 31 2.703 -6.235 1.782 1.00 0.00 O ATOM 420 CB TYR A 31 0.509 -7.950 2.235 1.00 0.00 C ATOM 421 CG TYR A 31 -0.529 -9.024 2.486 1.00 0.00 C ATOM 422 CD1 TYR A 31 -0.368 -9.954 3.506 1.00 0.00 C ATOM 423 CD2 TYR A 31 -1.671 -9.108 1.698 1.00 0.00 C ATOM 424 CE1 TYR A 31 -1.314 -10.934 3.734 1.00 0.00 C ATOM 425 CE2 TYR A 31 -2.621 -10.086 1.920 1.00 0.00 C ATOM 426 CZ TYR A 31 -2.439 -10.996 2.938 1.00 0.00 C ATOM 427 OH TYR A 31 -3.383 -11.972 3.162 1.00 0.00 O ATOM 0 H TYR A 31 2.077 -8.355 4.189 1.00 0.00 H new ATOM 0 HA TYR A 31 1.929 -9.358 1.447 1.00 0.00 H new ATOM 0 HB2 TYR A 31 0.477 -7.229 3.052 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.248 -7.412 1.324 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.512 -9.910 4.131 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.818 -8.397 0.899 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.174 -11.648 4.532 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.503 -10.137 1.298 1.00 0.00 H new ATOM 0 HH TYR A 31 -4.113 -11.876 2.515 1.00 0.00 H new ATOM 437 N GLU A 32 3.768 -7.856 0.642 1.00 0.00 N ATOM 438 CA GLU A 32 4.700 -6.939 -0.007 1.00 0.00 C ATOM 439 C GLU A 32 4.202 -6.539 -1.394 1.00 0.00 C ATOM 440 O GLU A 32 3.048 -6.783 -1.745 1.00 0.00 O ATOM 441 CB GLU A 32 6.087 -7.580 -0.109 1.00 0.00 C ATOM 442 CG GLU A 32 7.148 -6.863 0.708 1.00 0.00 C ATOM 443 CD GLU A 32 7.532 -5.521 0.115 1.00 0.00 C ATOM 444 OE1 GLU A 32 6.801 -4.537 0.350 1.00 0.00 O ATOM 445 OE2 GLU A 32 8.565 -5.455 -0.585 1.00 0.00 O ATOM 0 H GLU A 32 3.896 -8.836 0.389 1.00 0.00 H new ATOM 0 HA GLU A 32 4.768 -6.038 0.602 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.024 -8.617 0.222 1.00 0.00 H new ATOM 0 HB3 GLU A 32 6.395 -7.597 -1.155 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.781 -6.716 1.724 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.035 -7.493 0.778 1.00 0.00 H new ATOM 452 N GLY A 33 5.083 -5.920 -2.177 1.00 0.00 N ATOM 453 CA GLY A 33 4.719 -5.493 -3.514 1.00 0.00 C ATOM 454 C GLY A 33 4.498 -3.997 -3.603 1.00 0.00 C ATOM 455 O GLY A 33 5.035 -3.236 -2.800 1.00 0.00 O ATOM 0 H GLY A 33 6.043 -5.707 -1.907 1.00 0.00 H new ATOM 0 HA2 GLY A 33 5.505 -5.783 -4.212 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.811 -6.011 -3.823 1.00 0.00 H new ATOM 459 N VAL A 34 3.703 -3.576 -4.580 1.00 0.00 N ATOM 460 CA VAL A 34 3.410 -2.161 -4.768 1.00 0.00 C ATOM 461 C VAL A 34 2.177 -1.754 -3.969 1.00 0.00 C ATOM 462 O VAL A 34 2.076 -0.624 -3.492 1.00 0.00 O ATOM 463 CB VAL A 34 3.181 -1.827 -6.254 1.00 0.00 C ATOM 464 CG1 VAL A 34 4.473 -1.981 -7.042 1.00 0.00 C ATOM 465 CG2 VAL A 34 2.085 -2.708 -6.835 1.00 0.00 C ATOM 0 H VAL A 34 3.250 -4.194 -5.253 1.00 0.00 H new ATOM 0 HA VAL A 34 4.276 -1.603 -4.411 1.00 0.00 H new ATOM 0 HB VAL A 34 2.859 -0.788 -6.329 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.291 -1.741 -8.090 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.227 -1.304 -6.640 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.828 -3.008 -6.962 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.936 -2.459 -7.886 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.376 -3.755 -6.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.157 -2.542 -6.288 1.00 0.00 H new ATOM 475 N TYR A 35 1.247 -2.690 -3.821 1.00 0.00 N ATOM 476 CA TYR A 35 0.021 -2.444 -3.072 1.00 0.00 C ATOM 477 C TYR A 35 -0.284 -3.624 -2.154 1.00 0.00 C ATOM 478 O TYR A 35 -1.396 -4.150 -2.145 1.00 0.00 O ATOM 479 CB TYR A 35 -1.149 -2.200 -4.029 1.00 0.00 C ATOM 480 CG TYR A 35 -1.128 -0.832 -4.673 1.00 0.00 C ATOM 481 CD1 TYR A 35 -0.880 0.309 -3.920 1.00 0.00 C ATOM 482 CD2 TYR A 35 -1.353 -0.681 -6.037 1.00 0.00 C ATOM 483 CE1 TYR A 35 -0.858 1.560 -4.506 1.00 0.00 C ATOM 484 CE2 TYR A 35 -1.333 0.567 -6.629 1.00 0.00 C ATOM 485 CZ TYR A 35 -1.085 1.684 -5.860 1.00 0.00 C ATOM 486 OH TYR A 35 -1.063 2.928 -6.448 1.00 0.00 O ATOM 0 H TYR A 35 1.319 -3.630 -4.211 1.00 0.00 H new ATOM 0 HA TYR A 35 0.161 -1.553 -2.460 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -1.134 -2.960 -4.810 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -2.085 -2.322 -3.484 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.701 0.216 -2.859 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -1.547 -1.554 -6.643 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.664 2.437 -3.906 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -1.511 0.667 -7.690 1.00 0.00 H new ATOM 0 HH TYR A 35 -1.241 2.839 -7.408 1.00 0.00 H new ATOM 496 N CYS A 36 0.726 -4.034 -1.387 1.00 0.00 N ATOM 497 CA CYS A 36 0.598 -5.154 -0.455 1.00 0.00 C ATOM 498 C CYS A 36 -0.145 -6.331 -1.088 1.00 0.00 C ATOM 499 O CYS A 36 -1.103 -6.854 -0.522 1.00 0.00 O ATOM 500 CB CYS A 36 -0.099 -4.704 0.834 1.00 0.00 C ATOM 501 SG CYS A 36 -1.887 -4.383 0.668 1.00 0.00 S ATOM 0 H CYS A 36 1.650 -3.602 -1.394 1.00 0.00 H new ATOM 0 HA CYS A 36 1.603 -5.495 -0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.049 -5.469 1.596 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.386 -3.797 1.195 1.00 0.00 H new ATOM 506 N GLU A 37 0.313 -6.746 -2.264 1.00 0.00 N ATOM 507 CA GLU A 37 -0.301 -7.863 -2.973 1.00 0.00 C ATOM 508 C GLU A 37 0.720 -8.964 -3.243 1.00 0.00 C ATOM 509 O GLU A 37 0.694 -9.605 -4.294 1.00 0.00 O ATOM 510 CB GLU A 37 -0.916 -7.385 -4.290 1.00 0.00 C ATOM 511 CG GLU A 37 0.080 -6.708 -5.218 1.00 0.00 C ATOM 512 CD GLU A 37 0.637 -7.653 -6.267 1.00 0.00 C ATOM 513 OE1 GLU A 37 0.009 -8.703 -6.515 1.00 0.00 O ATOM 514 OE2 GLU A 37 1.702 -7.339 -6.841 1.00 0.00 O ATOM 0 H GLU A 37 1.107 -6.326 -2.747 1.00 0.00 H new ATOM 0 HA GLU A 37 -1.090 -8.272 -2.341 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -1.358 -8.238 -4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.726 -6.690 -4.071 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.405 -5.867 -5.713 1.00 0.00 H new ATOM 0 HG3 GLU A 37 0.901 -6.301 -4.628 1.00 0.00 H new ATOM 521 N ILE A 38 1.617 -9.179 -2.286 1.00 0.00 N ATOM 522 CA ILE A 38 2.647 -10.202 -2.419 1.00 0.00 C ATOM 523 C ILE A 38 2.737 -11.056 -1.157 1.00 0.00 C ATOM 524 O ILE A 38 1.975 -10.864 -0.209 1.00 0.00 O ATOM 525 CB ILE A 38 4.028 -9.577 -2.702 1.00 0.00 C ATOM 526 CG1 ILE A 38 3.939 -8.612 -3.886 1.00 0.00 C ATOM 527 CG2 ILE A 38 5.058 -10.664 -2.973 1.00 0.00 C ATOM 528 CD1 ILE A 38 3.614 -9.293 -5.198 1.00 0.00 C ATOM 0 H ILE A 38 1.651 -8.658 -1.410 1.00 0.00 H new ATOM 0 HA ILE A 38 2.362 -10.831 -3.263 1.00 0.00 H new ATOM 0 HB ILE A 38 4.345 -9.017 -1.822 1.00 0.00 H new ATOM 0 HG12 ILE A 38 3.176 -7.862 -3.677 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.887 -8.083 -3.985 1.00 0.00 H new ATOM 0 HG21 ILE A 38 6.027 -10.206 -3.171 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.136 -11.316 -2.103 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.750 -11.249 -3.839 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.567 -8.548 -5.993 1.00 0.00 H new ATOM 0 HD12 ILE A 38 4.389 -10.023 -5.431 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.652 -9.799 -5.117 1.00 0.00 H new