USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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 47 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 16 SER OG : rot -26:sc= 0.421 USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.155 K(o=-0.15,f=0.45) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.497 K(o=-0.5,f=0.91!) USER MOD Single : A 23 SER OG : rot -5:sc= 0.32 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.0229 X(o=-0.023,f=-0.026) USER MOD Single : A 31 LYS NZ :NH3+ 166:sc= 0.745 (180deg=0.579) USER MOD Single : A 37 HIS : no HD1:sc= -0.108 X(o=-0.11,f=-0.11) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -18.274 -13.680 9.361 1.00 0.00 N ATOM 2 CA GLU A 1 -17.969 -12.572 8.439 1.00 0.00 C ATOM 3 C GLU A 1 -16.781 -11.789 9.004 1.00 0.00 C ATOM 4 O GLU A 1 -16.883 -11.149 10.051 1.00 0.00 O ATOM 5 CB GLU A 1 -19.229 -11.706 8.287 1.00 0.00 C ATOM 6 CG GLU A 1 -19.178 -10.731 7.102 1.00 0.00 C ATOM 7 CD GLU A 1 -18.177 -9.596 7.278 1.00 0.00 C ATOM 8 OE1 GLU A 1 -17.177 -9.463 6.575 1.00 0.00 O ATOM 9 OE2 GLU A 1 -18.529 -8.752 8.297 1.00 0.00 O ATOM 0 H1 GLU A 1 -19.080 -14.225 8.994 1.00 0.00 H new ATOM 0 H2 GLU A 1 -17.444 -14.302 9.443 1.00 0.00 H new ATOM 0 H3 GLU A 1 -18.513 -13.296 10.298 1.00 0.00 H new ATOM 0 HA GLU A 1 -17.691 -12.930 7.448 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -20.094 -12.359 8.170 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -19.380 -11.138 9.205 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -18.927 -11.286 6.198 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -20.170 -10.307 6.951 1.00 0.00 H new ATOM 19 N ASP A 2 -15.647 -11.850 8.314 1.00 0.00 N ATOM 20 CA ASP A 2 -14.453 -11.135 8.784 1.00 0.00 C ATOM 21 C ASP A 2 -14.159 -9.974 7.821 1.00 0.00 C ATOM 22 O ASP A 2 -13.690 -10.210 6.707 1.00 0.00 O ATOM 23 CB ASP A 2 -13.285 -12.129 8.828 1.00 0.00 C ATOM 24 CG ASP A 2 -12.019 -11.507 9.403 1.00 0.00 C ATOM 25 OD1 ASP A 2 -11.698 -11.597 10.587 1.00 0.00 O ATOM 26 OD2 ASP A 2 -11.292 -10.846 8.449 1.00 0.00 O ATOM 0 H ASP A 2 -15.524 -12.373 7.447 1.00 0.00 H new ATOM 0 HA ASP A 2 -14.605 -10.723 9.782 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.568 -12.993 9.429 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.083 -12.494 7.821 1.00 0.00 H new ATOM 32 N PRO A 3 -14.408 -8.716 8.199 1.00 0.00 N ATOM 33 CA PRO A 3 -14.244 -7.593 7.272 1.00 0.00 C ATOM 34 C PRO A 3 -12.782 -7.141 7.212 1.00 0.00 C ATOM 35 O PRO A 3 -12.278 -6.460 8.106 1.00 0.00 O ATOM 36 CB PRO A 3 -15.161 -6.541 7.904 1.00 0.00 C ATOM 37 CG PRO A 3 -15.140 -6.855 9.400 1.00 0.00 C ATOM 38 CD PRO A 3 -15.065 -8.379 9.464 1.00 0.00 C ATOM 0 HA PRO A 3 -14.496 -7.815 6.235 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -14.800 -5.532 7.706 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -16.172 -6.603 7.501 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -14.283 -6.393 9.891 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -16.034 -6.479 9.898 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -14.490 -8.721 10.324 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -16.054 -8.831 9.541 1.00 0.00 H new ATOM 46 N LEU A 4 -12.095 -7.527 6.144 1.00 0.00 N ATOM 47 CA LEU A 4 -10.685 -7.148 5.997 1.00 0.00 C ATOM 48 C LEU A 4 -10.608 -5.825 5.229 1.00 0.00 C ATOM 49 O LEU A 4 -10.934 -5.743 4.045 1.00 0.00 O ATOM 50 CB LEU A 4 -9.954 -8.293 5.282 1.00 0.00 C ATOM 51 CG LEU A 4 -8.436 -8.091 5.171 1.00 0.00 C ATOM 52 CD1 LEU A 4 -7.778 -7.966 6.547 1.00 0.00 C ATOM 53 CD2 LEU A 4 -7.825 -9.286 4.438 1.00 0.00 C ATOM 0 H LEU A 4 -12.474 -8.088 5.381 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.202 -6.992 6.961 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.148 -9.224 5.815 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.369 -8.407 4.281 1.00 0.00 H new ATOM 0 HG LEU A 4 -8.259 -7.166 4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -6.704 -7.824 6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.199 -7.111 7.075 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.961 -8.874 7.122 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -6.747 -9.150 4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.034 -10.200 4.995 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.259 -9.362 3.441 1.00 0.00 H new ATOM 65 N TYR A 5 -10.212 -4.768 5.927 1.00 0.00 N ATOM 66 CA TYR A 5 -10.316 -3.420 5.350 1.00 0.00 C ATOM 67 C TYR A 5 -9.077 -3.051 4.522 1.00 0.00 C ATOM 68 O TYR A 5 -8.141 -3.832 4.346 1.00 0.00 O ATOM 69 CB TYR A 5 -10.537 -2.411 6.491 1.00 0.00 C ATOM 70 CG TYR A 5 -11.861 -2.611 7.211 1.00 0.00 C ATOM 71 CD1 TYR A 5 -13.026 -2.284 6.597 1.00 0.00 C ATOM 72 CD2 TYR A 5 -11.881 -3.096 8.478 1.00 0.00 C ATOM 73 CE1 TYR A 5 -14.204 -2.444 7.246 1.00 0.00 C ATOM 74 CE2 TYR A 5 -13.060 -3.255 9.127 1.00 0.00 C ATOM 75 CZ TYR A 5 -14.221 -2.927 8.511 1.00 0.00 C ATOM 76 OH TYR A 5 -15.413 -3.087 9.167 1.00 0.00 O ATOM 0 H TYR A 5 -9.825 -4.807 6.870 1.00 0.00 H new ATOM 0 HA TYR A 5 -11.163 -3.396 4.664 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -9.722 -2.499 7.209 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.498 -1.399 6.087 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -13.014 -1.896 5.589 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -10.956 -3.356 8.970 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -15.130 -2.186 6.754 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -13.074 -3.643 10.135 1.00 0.00 H new ATOM 0 HH TYR A 5 -15.247 -3.444 10.064 1.00 0.00 H new ATOM 86 N CYS A 6 -9.119 -1.847 3.964 1.00 0.00 N ATOM 87 CA CYS A 6 -7.926 -1.272 3.335 1.00 0.00 C ATOM 88 C CYS A 6 -7.498 -0.056 4.155 1.00 0.00 C ATOM 89 O CYS A 6 -8.261 0.890 4.347 1.00 0.00 O ATOM 90 CB CYS A 6 -8.271 -0.875 1.896 1.00 0.00 C ATOM 91 SG CYS A 6 -7.120 0.358 1.260 1.00 0.00 S ATOM 0 H CYS A 6 -9.949 -1.255 3.931 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.105 -1.989 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.249 -1.759 1.258 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.286 -0.480 1.859 1.00 0.00 H new ATOM 96 N GLN A 7 -6.259 -0.069 4.632 1.00 0.00 N ATOM 97 CA GLN A 7 -5.727 1.113 5.319 1.00 0.00 C ATOM 98 C GLN A 7 -4.249 1.265 4.953 1.00 0.00 C ATOM 99 O GLN A 7 -3.348 0.929 5.722 1.00 0.00 O ATOM 100 CB GLN A 7 -5.959 0.970 6.831 1.00 0.00 C ATOM 101 CG GLN A 7 -5.536 2.215 7.622 1.00 0.00 C ATOM 102 CD GLN A 7 -6.275 3.474 7.181 1.00 0.00 C ATOM 103 OE1 GLN A 7 -5.736 4.320 6.469 1.00 0.00 O ATOM 104 NE2 GLN A 7 -7.521 3.616 7.592 1.00 0.00 N ATOM 0 H GLN A 7 -5.616 -0.858 4.562 1.00 0.00 H new ATOM 0 HA GLN A 7 -6.241 2.021 5.005 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -7.015 0.771 7.014 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -5.404 0.107 7.198 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -5.718 2.045 8.683 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.463 2.368 7.503 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -7.948 2.902 8.182 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.057 4.440 7.320 1.00 0.00 H new ATOM 113 N ALA A 8 -4.004 1.785 3.756 1.00 0.00 N ATOM 114 CA ALA A 8 -2.621 2.001 3.313 1.00 0.00 C ATOM 115 C ALA A 8 -2.105 3.370 3.780 1.00 0.00 C ATOM 116 O ALA A 8 -2.715 4.039 4.616 1.00 0.00 O ATOM 117 CB ALA A 8 -2.601 1.877 1.787 1.00 0.00 C ATOM 0 H ALA A 8 -4.721 2.061 3.085 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.956 1.257 3.751 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.586 2.032 1.423 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -2.942 0.883 1.498 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.261 2.627 1.352 1.00 0.00 H new ATOM 123 N ILE A 9 -0.961 3.791 3.249 1.00 0.00 N ATOM 124 CA ILE A 9 -0.370 5.068 3.678 1.00 0.00 C ATOM 125 C ILE A 9 -1.144 6.222 3.026 1.00 0.00 C ATOM 126 O ILE A 9 -0.903 6.599 1.879 1.00 0.00 O ATOM 127 CB ILE A 9 1.127 5.103 3.315 1.00 0.00 C ATOM 128 CG1 ILE A 9 1.883 3.946 3.991 1.00 0.00 C ATOM 129 CG2 ILE A 9 1.751 6.440 3.736 1.00 0.00 C ATOM 130 CD1 ILE A 9 3.333 3.835 3.517 1.00 0.00 C ATOM 0 H ILE A 9 -0.431 3.286 2.539 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.445 5.174 4.760 1.00 0.00 H new ATOM 0 HB ILE A 9 1.211 4.993 2.234 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.868 4.089 5.071 1.00 0.00 H new ATOM 0 HG13 ILE A 9 1.365 3.009 3.786 1.00 0.00 H new ATOM 0 HG21 ILE A 9 2.809 6.447 3.472 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.243 7.256 3.222 1.00 0.00 H new ATOM 0 HG23 ILE A 9 1.645 6.568 4.813 1.00 0.00 H new ATOM 0 HD11 ILE A 9 3.819 3.003 4.026 1.00 0.00 H new ATOM 0 HD12 ILE A 9 3.352 3.663 2.441 1.00 0.00 H new ATOM 0 HD13 ILE A 9 3.863 4.760 3.746 1.00 0.00 H new ATOM 142 N GLY A 10 -2.086 6.783 3.775 1.00 0.00 N ATOM 143 CA GLY A 10 -2.898 7.887 3.244 1.00 0.00 C ATOM 144 C GLY A 10 -4.185 7.405 2.575 1.00 0.00 C ATOM 145 O GLY A 10 -4.500 7.810 1.455 1.00 0.00 O ATOM 0 H GLY A 10 -2.308 6.505 4.731 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.149 8.570 4.055 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.308 8.452 2.522 1.00 0.00 H new ATOM 149 N CYS A 11 -4.919 6.520 3.242 1.00 0.00 N ATOM 150 CA CYS A 11 -6.273 6.188 2.777 1.00 0.00 C ATOM 151 C CYS A 11 -7.281 6.605 3.866 1.00 0.00 C ATOM 152 O CYS A 11 -6.934 6.596 5.049 1.00 0.00 O ATOM 153 CB CYS A 11 -6.328 4.692 2.452 1.00 0.00 C ATOM 154 SG CYS A 11 -7.803 4.321 1.491 1.00 0.00 S ATOM 0 H CYS A 11 -4.616 6.029 4.083 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.533 6.727 1.866 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.438 4.400 1.894 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.330 4.111 3.375 1.00 0.00 H new ATOM 159 N PRO A 12 -8.530 6.971 3.545 1.00 0.00 N ATOM 160 CA PRO A 12 -9.485 7.433 4.562 1.00 0.00 C ATOM 161 C PRO A 12 -9.804 6.395 5.647 1.00 0.00 C ATOM 162 O PRO A 12 -9.365 5.245 5.601 1.00 0.00 O ATOM 163 CB PRO A 12 -10.722 7.762 3.719 1.00 0.00 C ATOM 164 CG PRO A 12 -10.180 8.074 2.326 1.00 0.00 C ATOM 165 CD PRO A 12 -8.989 7.132 2.165 1.00 0.00 C ATOM 0 HA PRO A 12 -9.091 8.270 5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.417 6.922 3.693 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.265 8.613 4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.933 7.898 1.558 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.876 9.117 2.242 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.280 6.181 1.720 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.216 7.559 1.527 1.00 0.00 H new ATOM 173 N THR A 13 -10.584 6.806 6.640 1.00 0.00 N ATOM 174 CA THR A 13 -10.934 5.889 7.736 1.00 0.00 C ATOM 175 C THR A 13 -11.930 4.826 7.261 1.00 0.00 C ATOM 176 O THR A 13 -12.751 5.060 6.373 1.00 0.00 O ATOM 177 CB THR A 13 -11.532 6.672 8.915 1.00 0.00 C ATOM 178 OG1 THR A 13 -12.686 7.385 8.490 1.00 0.00 O ATOM 179 CG2 THR A 13 -10.531 7.661 9.513 1.00 0.00 C ATOM 0 H THR A 13 -10.981 7.742 6.716 1.00 0.00 H new ATOM 0 HA THR A 13 -10.022 5.389 8.063 1.00 0.00 H new ATOM 0 HB THR A 13 -11.796 5.945 9.683 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.062 7.880 9.248 1.00 0.00 H new ATOM 0 HG21 THR A 13 -10.996 8.192 10.343 1.00 0.00 H new ATOM 0 HG22 THR A 13 -9.656 7.120 9.873 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.226 8.377 8.749 1.00 0.00 H new ATOM 187 N LEU A 14 -11.872 3.649 7.874 1.00 0.00 N ATOM 188 CA LEU A 14 -12.798 2.568 7.493 1.00 0.00 C ATOM 189 C LEU A 14 -14.264 2.827 7.878 1.00 0.00 C ATOM 190 O LEU A 14 -15.164 2.143 7.391 1.00 0.00 O ATOM 191 CB LEU A 14 -12.268 1.213 8.000 1.00 0.00 C ATOM 192 CG LEU A 14 -12.259 0.923 9.515 1.00 0.00 C ATOM 193 CD1 LEU A 14 -11.534 1.991 10.337 1.00 0.00 C ATOM 194 CD2 LEU A 14 -13.661 0.687 10.081 1.00 0.00 C ATOM 0 H LEU A 14 -11.215 3.414 8.618 1.00 0.00 H new ATOM 0 HA LEU A 14 -12.823 2.539 6.404 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.857 0.431 7.521 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -11.245 1.107 7.640 1.00 0.00 H new ATOM 0 HG LEU A 14 -11.692 -0.003 9.610 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -11.567 1.722 11.393 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -10.496 2.058 10.012 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.022 2.955 10.193 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -13.593 0.488 11.150 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -14.274 1.573 9.915 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -14.116 -0.168 9.581 1.00 0.00 H new ATOM 206 N TYR A 15 -14.528 3.822 8.720 1.00 0.00 N ATOM 207 CA TYR A 15 -15.920 4.183 9.033 1.00 0.00 C ATOM 208 C TYR A 15 -16.570 4.993 7.901 1.00 0.00 C ATOM 209 O TYR A 15 -17.770 4.868 7.655 1.00 0.00 O ATOM 210 CB TYR A 15 -15.964 4.982 10.343 1.00 0.00 C ATOM 211 CG TYR A 15 -15.469 4.176 11.533 1.00 0.00 C ATOM 212 CD1 TYR A 15 -16.270 3.239 12.101 1.00 0.00 C ATOM 213 CD2 TYR A 15 -14.225 4.390 12.031 1.00 0.00 C ATOM 214 CE1 TYR A 15 -15.825 2.515 13.156 1.00 0.00 C ATOM 215 CE2 TYR A 15 -13.782 3.665 13.086 1.00 0.00 C ATOM 216 CZ TYR A 15 -14.581 2.727 13.648 1.00 0.00 C ATOM 217 OH TYR A 15 -14.133 1.993 14.715 1.00 0.00 O ATOM 0 H TYR A 15 -13.820 4.385 9.191 1.00 0.00 H new ATOM 0 HA TYR A 15 -16.489 3.260 9.144 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -15.355 5.880 10.238 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -16.986 5.310 10.531 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -17.263 3.070 11.712 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -13.587 5.139 11.586 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -16.463 1.768 13.605 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -12.791 3.835 13.479 1.00 0.00 H new ATOM 0 HH TYR A 15 -13.220 2.269 14.942 1.00 0.00 H new ATOM 227 N SER A 16 -15.800 5.829 7.206 1.00 0.00 N ATOM 228 CA SER A 16 -16.367 6.612 6.100 1.00 0.00 C ATOM 229 C SER A 16 -16.584 5.746 4.854 1.00 0.00 C ATOM 230 O SER A 16 -15.911 4.737 4.634 1.00 0.00 O ATOM 231 CB SER A 16 -15.430 7.784 5.787 1.00 0.00 C ATOM 232 OG SER A 16 -14.146 7.311 5.400 1.00 0.00 O ATOM 0 H SER A 16 -14.807 5.983 7.379 1.00 0.00 H new ATOM 0 HA SER A 16 -17.343 6.992 6.401 1.00 0.00 H new ATOM 0 HB2 SER A 16 -15.855 8.393 4.989 1.00 0.00 H new ATOM 0 HB3 SER A 16 -15.338 8.426 6.663 1.00 0.00 H new ATOM 0 HG SER A 16 -13.991 6.426 5.792 1.00 0.00 H new ATOM 238 N GLU A 17 -17.537 6.155 4.023 1.00 0.00 N ATOM 239 CA GLU A 17 -17.889 5.357 2.836 1.00 0.00 C ATOM 240 C GLU A 17 -16.780 5.303 1.770 1.00 0.00 C ATOM 241 O GLU A 17 -16.698 4.335 1.013 1.00 0.00 O ATOM 242 CB GLU A 17 -19.185 5.936 2.253 1.00 0.00 C ATOM 243 CG GLU A 17 -19.776 5.053 1.149 1.00 0.00 C ATOM 244 CD GLU A 17 -21.083 5.629 0.624 1.00 0.00 C ATOM 245 OE1 GLU A 17 -22.188 5.311 1.060 1.00 0.00 O ATOM 246 OE2 GLU A 17 -20.876 6.535 -0.382 1.00 0.00 O ATOM 0 H GLU A 17 -18.074 7.014 4.138 1.00 0.00 H new ATOM 0 HA GLU A 17 -18.024 4.321 3.148 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -19.918 6.054 3.051 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -18.987 6.930 1.852 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -19.061 4.962 0.331 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -19.948 4.049 1.536 1.00 0.00 H new ATOM 254 N ALA A 18 -15.925 6.320 1.693 1.00 0.00 N ATOM 255 CA ALA A 18 -14.852 6.317 0.687 1.00 0.00 C ATOM 256 C ALA A 18 -13.899 5.121 0.829 1.00 0.00 C ATOM 257 O ALA A 18 -13.591 4.448 -0.154 1.00 0.00 O ATOM 258 CB ALA A 18 -14.081 7.634 0.796 1.00 0.00 C ATOM 0 H ALA A 18 -15.947 7.141 2.297 1.00 0.00 H new ATOM 0 HA ALA A 18 -15.310 6.219 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -13.280 7.649 0.056 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -14.759 8.468 0.615 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -13.654 7.724 1.795 1.00 0.00 H new ATOM 264 N ASN A 19 -13.439 4.836 2.044 1.00 0.00 N ATOM 265 CA ASN A 19 -12.544 3.686 2.244 1.00 0.00 C ATOM 266 C ASN A 19 -13.263 2.336 2.085 1.00 0.00 C ATOM 267 O ASN A 19 -12.661 1.361 1.633 1.00 0.00 O ATOM 268 CB ASN A 19 -11.914 3.800 3.634 1.00 0.00 C ATOM 269 CG ASN A 19 -10.755 2.829 3.820 1.00 0.00 C ATOM 270 OD1 ASN A 19 -9.630 3.089 3.398 1.00 0.00 O ATOM 271 ND2 ASN A 19 -11.008 1.698 4.451 1.00 0.00 N ATOM 0 H ASN A 19 -13.660 5.365 2.888 1.00 0.00 H new ATOM 0 HA ASN A 19 -11.776 3.711 1.471 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.560 4.819 3.789 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -12.673 3.607 4.392 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.262 1.018 4.597 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -11.949 1.504 4.792 1.00 0.00 H new ATOM 278 N LEU A 20 -14.542 2.258 2.447 1.00 0.00 N ATOM 279 CA LEU A 20 -15.293 1.005 2.261 1.00 0.00 C ATOM 280 C LEU A 20 -15.400 0.594 0.785 1.00 0.00 C ATOM 281 O LEU A 20 -15.361 -0.595 0.471 1.00 0.00 O ATOM 282 CB LEU A 20 -16.695 1.142 2.872 1.00 0.00 C ATOM 283 CG LEU A 20 -16.686 1.306 4.399 1.00 0.00 C ATOM 284 CD1 LEU A 20 -18.104 1.589 4.893 1.00 0.00 C ATOM 285 CD2 LEU A 20 -16.159 0.045 5.090 1.00 0.00 C ATOM 0 H LEU A 20 -15.075 3.023 2.861 1.00 0.00 H new ATOM 0 HA LEU A 20 -14.739 0.218 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -17.195 2.002 2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -17.283 0.262 2.613 1.00 0.00 H new ATOM 0 HG LEU A 20 -16.027 2.139 4.645 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -18.095 1.705 5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -18.473 2.505 4.433 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -18.756 0.759 4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -16.165 0.192 6.170 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -16.796 -0.802 4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -15.140 -0.154 4.757 1.00 0.00 H new ATOM 297 N ALA A 21 -15.503 1.553 -0.132 1.00 0.00 N ATOM 298 CA ALA A 21 -15.461 1.219 -1.564 1.00 0.00 C ATOM 299 C ALA A 21 -14.105 0.641 -2.004 1.00 0.00 C ATOM 300 O ALA A 21 -14.047 -0.241 -2.861 1.00 0.00 O ATOM 301 CB ALA A 21 -15.782 2.483 -2.362 1.00 0.00 C ATOM 0 H ALA A 21 -15.614 2.545 0.077 1.00 0.00 H new ATOM 0 HA ALA A 21 -16.200 0.440 -1.754 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -15.756 2.257 -3.428 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -16.775 2.842 -2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -15.044 3.253 -2.136 1.00 0.00 H new ATOM 307 N VAL A 22 -13.010 1.120 -1.416 1.00 0.00 N ATOM 308 CA VAL A 22 -11.681 0.577 -1.742 1.00 0.00 C ATOM 309 C VAL A 22 -11.562 -0.891 -1.302 1.00 0.00 C ATOM 310 O VAL A 22 -11.158 -1.752 -2.084 1.00 0.00 O ATOM 311 CB VAL A 22 -10.591 1.454 -1.097 1.00 0.00 C ATOM 312 CG1 VAL A 22 -9.186 0.958 -1.452 1.00 0.00 C ATOM 313 CG2 VAL A 22 -10.711 2.911 -1.551 1.00 0.00 C ATOM 0 H VAL A 22 -13.009 1.869 -0.723 1.00 0.00 H new ATOM 0 HA VAL A 22 -11.544 0.597 -2.823 1.00 0.00 H new ATOM 0 HB VAL A 22 -10.740 1.387 -0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.443 1.601 -0.980 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -9.060 -0.064 -1.096 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -9.053 0.984 -2.534 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -9.928 3.505 -1.079 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -10.604 2.965 -2.634 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -11.687 3.303 -1.263 1.00 0.00 H new ATOM 323 N SER A 23 -11.935 -1.191 -0.061 1.00 0.00 N ATOM 324 CA SER A 23 -11.941 -2.590 0.397 1.00 0.00 C ATOM 325 C SER A 23 -12.969 -3.464 -0.342 1.00 0.00 C ATOM 326 O SER A 23 -12.761 -4.664 -0.511 1.00 0.00 O ATOM 327 CB SER A 23 -12.198 -2.623 1.908 1.00 0.00 C ATOM 328 OG SER A 23 -13.469 -2.065 2.217 1.00 0.00 O ATOM 0 H SER A 23 -12.232 -0.508 0.636 1.00 0.00 H new ATOM 0 HA SER A 23 -10.963 -3.014 0.169 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.150 -3.651 2.267 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.416 -2.068 2.426 1.00 0.00 H new ATOM 0 HG SER A 23 -13.871 -1.697 1.403 1.00 0.00 H new ATOM 334 N LYS A 24 -14.075 -2.882 -0.795 1.00 0.00 N ATOM 335 CA LYS A 24 -15.085 -3.659 -1.533 1.00 0.00 C ATOM 336 C LYS A 24 -14.599 -4.155 -2.907 1.00 0.00 C ATOM 337 O LYS A 24 -15.168 -5.098 -3.459 1.00 0.00 O ATOM 338 CB LYS A 24 -16.338 -2.783 -1.670 1.00 0.00 C ATOM 339 CG LYS A 24 -17.539 -3.545 -2.236 1.00 0.00 C ATOM 340 CD LYS A 24 -18.775 -2.646 -2.293 1.00 0.00 C ATOM 341 CE LYS A 24 -19.977 -3.405 -2.856 1.00 0.00 C ATOM 342 NZ LYS A 24 -21.152 -2.521 -2.900 1.00 0.00 N ATOM 0 H LYS A 24 -14.299 -1.895 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 24 -15.302 -4.567 -0.971 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -16.600 -2.377 -0.693 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -16.114 -1.936 -2.318 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -17.304 -3.912 -3.235 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -17.747 -4.417 -1.616 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -19.008 -2.278 -1.294 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -18.567 -1.774 -2.914 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -19.750 -3.772 -3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -20.190 -4.277 -2.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -21.965 -3.043 -3.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -21.374 -2.191 -1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -20.948 -1.703 -3.508 1.00 0.00 H new ATOM 353 N GLU A 25 -13.666 -3.441 -3.535 1.00 0.00 N ATOM 354 CA GLU A 25 -13.006 -4.019 -4.718 1.00 0.00 C ATOM 355 C GLU A 25 -11.790 -4.885 -4.349 1.00 0.00 C ATOM 356 O GLU A 25 -11.559 -5.914 -4.984 1.00 0.00 O ATOM 357 CB GLU A 25 -12.687 -2.916 -5.736 1.00 0.00 C ATOM 358 CG GLU A 25 -12.118 -3.450 -7.057 1.00 0.00 C ATOM 359 CD GLU A 25 -13.105 -4.344 -7.797 1.00 0.00 C ATOM 360 OE1 GLU A 25 -13.031 -5.572 -7.807 1.00 0.00 O ATOM 361 OE2 GLU A 25 -14.070 -3.618 -8.442 1.00 0.00 O ATOM 0 H GLU A 25 -13.357 -2.507 -3.267 1.00 0.00 H new ATOM 0 HA GLU A 25 -13.700 -4.710 -5.197 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -13.595 -2.350 -5.943 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -11.972 -2.222 -5.296 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -11.843 -2.611 -7.696 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -11.205 -4.010 -6.856 1.00 0.00 H new ATOM 369 N CYS A 26 -10.999 -4.503 -3.349 1.00 0.00 N ATOM 370 CA CYS A 26 -9.810 -5.301 -3.015 1.00 0.00 C ATOM 371 C CYS A 26 -10.179 -6.686 -2.465 1.00 0.00 C ATOM 372 O CYS A 26 -9.873 -7.690 -3.107 1.00 0.00 O ATOM 373 CB CYS A 26 -8.926 -4.523 -2.041 1.00 0.00 C ATOM 374 SG CYS A 26 -8.336 -3.016 -2.828 1.00 0.00 S ATOM 0 H CYS A 26 -11.147 -3.676 -2.770 1.00 0.00 H new ATOM 0 HA CYS A 26 -9.249 -5.480 -3.932 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -9.489 -4.278 -1.140 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.081 -5.138 -1.731 1.00 0.00 H new ATOM 379 N ARG A 27 -10.895 -6.739 -1.340 1.00 0.00 N ATOM 380 CA ARG A 27 -11.245 -8.029 -0.703 1.00 0.00 C ATOM 381 C ARG A 27 -11.569 -9.193 -1.655 1.00 0.00 C ATOM 382 O ARG A 27 -11.110 -10.317 -1.453 1.00 0.00 O ATOM 383 CB ARG A 27 -12.485 -7.805 0.175 1.00 0.00 C ATOM 384 CG ARG A 27 -12.178 -6.992 1.439 1.00 0.00 C ATOM 385 CD ARG A 27 -13.437 -6.769 2.282 1.00 0.00 C ATOM 386 NE ARG A 27 -13.926 -8.045 2.823 1.00 0.00 N ATOM 387 CZ ARG A 27 -15.051 -8.101 3.527 1.00 0.00 C ATOM 388 NH1 ARG A 27 -15.772 -7.021 3.774 1.00 0.00 N ATOM 389 NH2 ARG A 27 -15.457 -9.264 3.992 1.00 0.00 N ATOM 0 H ARG A 27 -11.245 -5.917 -0.848 1.00 0.00 H new ATOM 0 HA ARG A 27 -10.350 -8.327 -0.157 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -13.249 -7.289 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -12.901 -8.771 0.462 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -11.428 -7.512 2.034 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -11.751 -6.029 1.159 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -13.218 -6.081 3.099 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -14.212 -6.304 1.673 1.00 0.00 H new ATOM 0 HE ARG A 27 -13.394 -8.899 2.656 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -15.469 -6.113 3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -16.632 -7.095 4.318 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -14.910 -10.105 3.810 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -16.319 -9.324 4.534 1.00 0.00 H new ATOM 402 N ASP A 28 -12.384 -8.932 -2.677 1.00 0.00 N ATOM 403 CA ASP A 28 -12.809 -9.993 -3.604 1.00 0.00 C ATOM 404 C ASP A 28 -11.651 -10.722 -4.310 1.00 0.00 C ATOM 405 O ASP A 28 -11.778 -11.898 -4.653 1.00 0.00 O ATOM 406 CB ASP A 28 -13.758 -9.354 -4.625 1.00 0.00 C ATOM 407 CG ASP A 28 -14.447 -10.386 -5.510 1.00 0.00 C ATOM 408 OD1 ASP A 28 -15.474 -10.978 -5.185 1.00 0.00 O ATOM 409 OD2 ASP A 28 -13.789 -10.565 -6.699 1.00 0.00 O ATOM 0 H ASP A 28 -12.762 -8.008 -2.887 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.304 -10.772 -3.024 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.513 -8.770 -4.098 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -13.198 -8.660 -5.251 1.00 0.00 H new ATOM 415 N GLN A 29 -10.527 -10.049 -4.537 1.00 0.00 N ATOM 416 CA GLN A 29 -9.369 -10.720 -5.149 1.00 0.00 C ATOM 417 C GLN A 29 -8.819 -11.824 -4.233 1.00 0.00 C ATOM 418 O GLN A 29 -8.700 -12.978 -4.645 1.00 0.00 O ATOM 419 CB GLN A 29 -8.276 -9.690 -5.472 1.00 0.00 C ATOM 420 CG GLN A 29 -8.737 -8.588 -6.437 1.00 0.00 C ATOM 421 CD GLN A 29 -9.152 -9.133 -7.800 1.00 0.00 C ATOM 422 OE1 GLN A 29 -8.433 -9.898 -8.440 1.00 0.00 O ATOM 423 NE2 GLN A 29 -10.322 -8.739 -8.268 1.00 0.00 N ATOM 0 H GLN A 29 -10.387 -9.063 -4.315 1.00 0.00 H new ATOM 0 HA GLN A 29 -9.696 -11.191 -6.076 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -7.936 -9.230 -4.544 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -7.419 -10.206 -5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -9.576 -8.051 -5.994 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.931 -7.866 -6.569 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.903 -8.104 -7.720 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -10.645 -9.070 -9.177 1.00 0.00 H new ATOM 432 N GLY A 30 -8.504 -11.487 -2.985 1.00 0.00 N ATOM 433 CA GLY A 30 -8.123 -12.524 -2.020 1.00 0.00 C ATOM 434 C GLY A 30 -6.614 -12.742 -1.978 1.00 0.00 C ATOM 435 O GLY A 30 -6.054 -13.481 -2.788 1.00 0.00 O ATOM 0 H GLY A 30 -8.503 -10.534 -2.622 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -8.476 -12.243 -1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.617 -13.460 -2.280 1.00 0.00 H new ATOM 439 N LYS A 31 -5.954 -12.119 -1.010 1.00 0.00 N ATOM 440 CA LYS A 31 -4.516 -12.350 -0.831 1.00 0.00 C ATOM 441 C LYS A 31 -4.204 -12.297 0.667 1.00 0.00 C ATOM 442 O LYS A 31 -4.118 -11.229 1.274 1.00 0.00 O ATOM 443 CB LYS A 31 -3.736 -11.308 -1.642 1.00 0.00 C ATOM 444 CG LYS A 31 -2.229 -11.586 -1.637 1.00 0.00 C ATOM 445 CD LYS A 31 -1.498 -10.777 -2.714 1.00 0.00 C ATOM 446 CE LYS A 31 -1.541 -9.263 -2.489 1.00 0.00 C ATOM 447 NZ LYS A 31 -0.779 -8.890 -1.287 1.00 0.00 N ATOM 0 H LYS A 31 -6.373 -11.465 -0.349 1.00 0.00 H new ATOM 0 HA LYS A 31 -4.215 -13.331 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -4.100 -11.302 -2.669 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -3.923 -10.316 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.818 -11.342 -0.657 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -2.055 -12.650 -1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.457 -11.099 -2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -1.938 -11.003 -3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.130 -8.750 -3.359 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.576 -8.936 -2.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.620 -7.862 -1.282 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.315 -9.162 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.137 -9.382 -1.290 1.00 0.00 H new ATOM 458 N LEU A 32 -4.061 -13.473 1.271 1.00 0.00 N ATOM 459 CA LEU A 32 -3.854 -13.544 2.724 1.00 0.00 C ATOM 460 C LEU A 32 -2.358 -13.467 3.050 1.00 0.00 C ATOM 461 O LEU A 32 -1.495 -13.763 2.222 1.00 0.00 O ATOM 462 CB LEU A 32 -4.442 -14.854 3.274 1.00 0.00 C ATOM 463 CG LEU A 32 -5.975 -14.864 3.390 1.00 0.00 C ATOM 464 CD1 LEU A 32 -6.673 -14.905 2.029 1.00 0.00 C ATOM 465 CD2 LEU A 32 -6.406 -16.089 4.197 1.00 0.00 C ATOM 0 H LEU A 32 -4.083 -14.375 0.795 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.361 -12.700 3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.134 -15.676 2.628 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.014 -15.045 4.258 1.00 0.00 H new ATOM 0 HG LEU A 32 -6.267 -13.937 3.883 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -7.753 -14.910 2.174 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -6.389 -14.027 1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.374 -15.806 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.492 -16.104 4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.070 -16.994 3.691 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.963 -16.044 5.192 1.00 0.00 H new ATOM 477 N GLY A 33 -2.049 -13.055 4.275 1.00 0.00 N ATOM 478 CA GLY A 33 -0.643 -12.888 4.663 1.00 0.00 C ATOM 479 C GLY A 33 -0.196 -11.451 4.417 1.00 0.00 C ATOM 480 O GLY A 33 -0.076 -10.650 5.343 1.00 0.00 O ATOM 0 H GLY A 33 -2.729 -12.834 5.003 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.516 -13.141 5.716 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.017 -13.574 4.093 1.00 0.00 H new ATOM 484 N ASP A 34 0.017 -11.118 3.150 1.00 0.00 N ATOM 485 CA ASP A 34 0.232 -9.713 2.787 1.00 0.00 C ATOM 486 C ASP A 34 -1.142 -9.122 2.480 1.00 0.00 C ATOM 487 O ASP A 34 -1.728 -9.385 1.429 1.00 0.00 O ATOM 488 CB ASP A 34 1.155 -9.618 1.566 1.00 0.00 C ATOM 489 CG ASP A 34 2.573 -10.076 1.884 1.00 0.00 C ATOM 490 OD1 ASP A 34 3.408 -9.361 2.433 1.00 0.00 O ATOM 491 OD2 ASP A 34 2.798 -11.367 1.484 1.00 0.00 O ATOM 0 H ASP A 34 0.046 -11.777 2.372 1.00 0.00 H new ATOM 0 HA ASP A 34 0.712 -9.164 3.597 1.00 0.00 H new ATOM 0 HB2 ASP A 34 0.750 -10.227 0.758 1.00 0.00 H new ATOM 0 HB3 ASP A 34 1.178 -8.589 1.209 1.00 0.00 H new ATOM 497 N ASP A 35 -1.672 -8.337 3.411 1.00 0.00 N ATOM 498 CA ASP A 35 -3.004 -7.754 3.209 1.00 0.00 C ATOM 499 C ASP A 35 -2.953 -6.788 2.028 1.00 0.00 C ATOM 500 O ASP A 35 -2.297 -5.750 2.105 1.00 0.00 O ATOM 501 CB ASP A 35 -3.436 -7.029 4.488 1.00 0.00 C ATOM 502 CG ASP A 35 -4.856 -6.478 4.406 1.00 0.00 C ATOM 503 OD1 ASP A 35 -5.725 -6.941 3.670 1.00 0.00 O ATOM 504 OD2 ASP A 35 -5.040 -5.415 5.249 1.00 0.00 O ATOM 0 H ASP A 35 -1.220 -8.091 4.291 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.731 -8.536 2.990 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.366 -7.717 5.331 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.745 -6.210 4.687 1.00 0.00 H new ATOM 510 N PHE A 36 -3.681 -7.150 0.973 1.00 0.00 N ATOM 511 CA PHE A 36 -3.587 -6.479 -0.342 1.00 0.00 C ATOM 512 C PHE A 36 -3.030 -5.045 -0.354 1.00 0.00 C ATOM 513 O PHE A 36 -3.749 -4.050 -0.404 1.00 0.00 O ATOM 514 CB PHE A 36 -4.990 -6.530 -0.989 1.00 0.00 C ATOM 515 CG PHE A 36 -6.159 -6.275 -0.037 1.00 0.00 C ATOM 516 CD1 PHE A 36 -6.485 -5.022 0.371 1.00 0.00 C ATOM 517 CD2 PHE A 36 -6.865 -7.335 0.434 1.00 0.00 C ATOM 518 CE1 PHE A 36 -7.483 -4.836 1.267 1.00 0.00 C ATOM 519 CE2 PHE A 36 -7.869 -7.147 1.323 1.00 0.00 C ATOM 520 CZ PHE A 36 -8.168 -5.899 1.750 1.00 0.00 C ATOM 0 H PHE A 36 -4.355 -7.915 0.996 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.837 -7.028 -0.912 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -5.029 -5.793 -1.791 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.124 -7.509 -1.449 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.947 -4.171 -0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.625 -8.333 0.098 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.733 -3.838 1.597 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -8.431 -7.993 1.691 1.00 0.00 H new ATOM 0 HZ PHE A 36 -8.953 -5.751 2.476 1.00 0.00 H new ATOM 530 N HIS A 37 -1.704 -4.954 -0.331 1.00 0.00 N ATOM 531 CA HIS A 37 -1.057 -3.647 -0.140 1.00 0.00 C ATOM 532 C HIS A 37 -0.810 -2.870 -1.447 1.00 0.00 C ATOM 533 O HIS A 37 -0.383 -1.715 -1.402 1.00 0.00 O ATOM 534 CB HIS A 37 0.250 -3.910 0.623 1.00 0.00 C ATOM 535 CG HIS A 37 0.917 -2.634 1.098 1.00 0.00 C ATOM 536 ND1 HIS A 37 2.090 -2.127 0.556 1.00 0.00 N ATOM 537 CD2 HIS A 37 0.439 -1.816 2.131 1.00 0.00 C ATOM 538 CE1 HIS A 37 2.209 -1.006 1.341 1.00 0.00 C ATOM 539 NE2 HIS A 37 1.277 -0.734 2.306 1.00 0.00 N ATOM 0 H HIS A 37 -1.065 -5.742 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 37 -1.726 -2.997 0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 37 0.042 -4.548 1.482 1.00 0.00 H new ATOM 0 HB3 HIS A 37 0.938 -4.457 -0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -0.455 -2.005 2.706 1.00 0.00 H new ATOM 0 HE1 HIS A 37 3.043 -0.335 1.196 1.00 0.00 H new ATOM 0 HE2 HIS A 37 1.219 0.043 2.964 1.00 0.00 H new ATOM 547 N ARG A 38 -0.955 -3.511 -2.606 1.00 0.00 N ATOM 548 CA ARG A 38 -0.985 -2.716 -3.845 1.00 0.00 C ATOM 549 C ARG A 38 -2.413 -2.210 -4.053 1.00 0.00 C ATOM 550 O ARG A 38 -2.647 -1.010 -3.917 1.00 0.00 O ATOM 551 CB ARG A 38 -0.418 -3.474 -5.049 1.00 0.00 C ATOM 552 CG ARG A 38 1.079 -3.765 -4.886 1.00 0.00 C ATOM 553 CD ARG A 38 1.651 -4.517 -6.089 1.00 0.00 C ATOM 554 NE ARG A 38 1.613 -3.677 -7.294 1.00 0.00 N ATOM 555 CZ ARG A 38 2.054 -4.137 -8.460 1.00 0.00 C ATOM 556 NH1 ARG A 38 2.542 -5.359 -8.585 1.00 0.00 N ATOM 557 NH2 ARG A 38 2.003 -3.354 -9.518 1.00 0.00 N ATOM 0 H ARG A 38 -1.049 -4.520 -2.720 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.322 -1.857 -3.747 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.959 -4.412 -5.175 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.578 -2.889 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 38 1.618 -2.827 -4.755 1.00 0.00 H new ATOM 0 HG3 ARG A 38 1.238 -4.353 -3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 38 2.678 -4.817 -5.881 1.00 0.00 H new ATOM 0 HD3 ARG A 38 1.080 -5.430 -6.258 1.00 0.00 H new ATOM 0 HE ARG A 38 1.243 -2.728 -7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 38 2.587 -5.976 -7.774 1.00 0.00 H new ATOM 0 HH12 ARG A 38 2.873 -5.685 -9.493 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.629 -2.409 -9.435 1.00 0.00 H new ATOM 0 HH22 ARG A 38 2.338 -3.693 -10.420 1.00 0.00 H new ATOM 570 N CYS A 39 -3.384 -3.108 -4.223 1.00 0.00 N ATOM 571 CA CYS A 39 -4.788 -2.673 -4.362 1.00 0.00 C ATOM 572 C CYS A 39 -5.219 -1.572 -3.374 1.00 0.00 C ATOM 573 O CYS A 39 -5.920 -0.627 -3.736 1.00 0.00 O ATOM 574 CB CYS A 39 -5.663 -3.904 -4.119 1.00 0.00 C ATOM 575 SG CYS A 39 -7.378 -3.517 -4.507 1.00 0.00 S ATOM 0 H CYS A 39 -3.239 -4.117 -4.268 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.899 -2.244 -5.358 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -5.319 -4.734 -4.736 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.578 -4.223 -3.080 1.00 0.00 H new ATOM 580 N CYS A 40 -4.794 -1.708 -2.118 1.00 0.00 N ATOM 581 CA CYS A 40 -5.151 -0.731 -1.083 1.00 0.00 C ATOM 582 C CYS A 40 -4.571 0.663 -1.343 1.00 0.00 C ATOM 583 O CYS A 40 -5.314 1.645 -1.321 1.00 0.00 O ATOM 584 CB CYS A 40 -4.684 -1.277 0.268 1.00 0.00 C ATOM 585 SG CYS A 40 -5.237 -0.209 1.603 1.00 0.00 S ATOM 0 H CYS A 40 -4.208 -2.476 -1.792 1.00 0.00 H new ATOM 0 HA CYS A 40 -6.233 -0.599 -1.092 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -5.074 -2.284 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -3.597 -1.352 0.281 1.00 0.00 H new ATOM 590 N GLU A 41 -3.267 0.787 -1.596 1.00 0.00 N ATOM 591 CA GLU A 41 -2.727 2.117 -1.923 1.00 0.00 C ATOM 592 C GLU A 41 -3.232 2.582 -3.298 1.00 0.00 C ATOM 593 O GLU A 41 -3.933 3.589 -3.379 1.00 0.00 O ATOM 594 CB GLU A 41 -1.199 2.165 -1.759 1.00 0.00 C ATOM 595 CG GLU A 41 -0.407 1.284 -2.731 1.00 0.00 C ATOM 596 CD GLU A 41 1.077 1.310 -2.395 1.00 0.00 C ATOM 597 OE1 GLU A 41 1.814 2.254 -2.672 1.00 0.00 O ATOM 598 OE2 GLU A 41 1.481 0.169 -1.754 1.00 0.00 O ATOM 0 H GLU A 41 -2.589 0.025 -1.584 1.00 0.00 H new ATOM 0 HA GLU A 41 -3.107 2.842 -1.203 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.870 3.197 -1.879 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -0.950 1.868 -0.740 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.777 0.260 -2.685 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.560 1.633 -3.752 1.00 0.00 H new ATOM 606 N GLU A 42 -2.956 1.801 -4.344 1.00 0.00 N ATOM 607 CA GLU A 42 -3.316 2.178 -5.725 1.00 0.00 C ATOM 608 C GLU A 42 -4.593 3.024 -5.876 1.00 0.00 C ATOM 609 O GLU A 42 -4.537 4.193 -6.256 1.00 0.00 O ATOM 610 CB GLU A 42 -3.450 0.855 -6.501 1.00 0.00 C ATOM 611 CG GLU A 42 -3.634 1.048 -8.012 1.00 0.00 C ATOM 612 CD GLU A 42 -2.411 1.678 -8.667 1.00 0.00 C ATOM 613 OE1 GLU A 42 -2.282 2.888 -8.843 1.00 0.00 O ATOM 614 OE2 GLU A 42 -1.483 0.739 -9.031 1.00 0.00 O ATOM 0 H GLU A 42 -2.483 0.900 -4.268 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.536 2.833 -6.112 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -2.561 0.249 -6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -4.300 0.297 -6.108 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -3.836 0.083 -8.477 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -4.505 1.678 -8.192 1.00 0.00 H new ATOM 622 N GLN A 43 -5.748 2.426 -5.587 1.00 0.00 N ATOM 623 CA GLN A 43 -7.024 3.131 -5.783 1.00 0.00 C ATOM 624 C GLN A 43 -7.460 3.876 -4.510 1.00 0.00 C ATOM 625 O GLN A 43 -8.582 3.717 -4.029 1.00 0.00 O ATOM 626 CB GLN A 43 -8.053 2.072 -6.208 1.00 0.00 C ATOM 627 CG GLN A 43 -9.351 2.688 -6.741 1.00 0.00 C ATOM 628 CD GLN A 43 -10.359 1.609 -7.116 1.00 0.00 C ATOM 629 OE1 GLN A 43 -10.364 1.085 -8.228 1.00 0.00 O ATOM 630 NE2 GLN A 43 -11.231 1.260 -6.188 1.00 0.00 N ATOM 0 H GLN A 43 -5.832 1.476 -5.224 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.928 3.899 -6.551 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.616 1.435 -6.977 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.283 1.432 -5.356 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.782 3.345 -5.986 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.133 3.305 -7.613 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.208 1.708 -5.272 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.928 0.542 -6.387 1.00 0.00 H new ATOM 639 N CYS A 44 -6.582 4.704 -3.954 1.00 0.00 N ATOM 640 CA CYS A 44 -6.939 5.459 -2.745 1.00 0.00 C ATOM 641 C CYS A 44 -5.902 6.555 -2.479 1.00 0.00 C ATOM 642 O CYS A 44 -6.232 7.740 -2.426 1.00 0.00 O ATOM 643 CB CYS A 44 -7.064 4.528 -1.533 1.00 0.00 C ATOM 644 SG CYS A 44 -7.806 5.437 -0.170 1.00 0.00 S ATOM 0 H CYS A 44 -5.639 4.871 -4.306 1.00 0.00 H new ATOM 0 HA CYS A 44 -7.909 5.928 -2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.676 3.662 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.083 4.152 -1.245 1.00 0.00 H new ATOM 649 N GLY A 45 -4.643 6.166 -2.307 1.00 0.00 N ATOM 650 CA GLY A 45 -3.590 7.153 -2.066 1.00 0.00 C ATOM 651 C GLY A 45 -2.220 6.522 -2.292 1.00 0.00 C ATOM 652 O GLY A 45 -1.560 6.073 -1.354 1.00 0.00 O ATOM 0 H GLY A 45 -4.328 5.196 -2.329 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.721 8.006 -2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.661 7.531 -1.046 1.00 0.00 H new ATOM 656 N SER A 46 -1.791 6.485 -3.548 1.00 0.00 N ATOM 657 CA SER A 46 -0.491 5.884 -3.870 1.00 0.00 C ATOM 658 C SER A 46 0.618 6.943 -3.862 1.00 0.00 C ATOM 659 O SER A 46 0.348 8.144 -3.831 1.00 0.00 O ATOM 660 CB SER A 46 -0.606 5.220 -5.245 1.00 0.00 C ATOM 661 OG SER A 46 0.590 4.516 -5.553 1.00 0.00 O ATOM 0 H SER A 46 -2.306 6.853 -4.348 1.00 0.00 H new ATOM 0 HA SER A 46 -0.226 5.140 -3.118 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.453 4.534 -5.256 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.798 5.976 -6.007 1.00 0.00 H new ATOM 0 HG SER A 46 0.504 4.094 -6.433 1.00 0.00 H new ATOM 667 N THR A 47 1.856 6.468 -3.726 1.00 0.00 N ATOM 668 CA THR A 47 3.029 7.331 -3.985 1.00 0.00 C ATOM 669 C THR A 47 4.294 6.606 -3.498 1.00 0.00 C ATOM 670 O THR A 47 5.287 6.532 -4.223 1.00 0.00 O ATOM 671 CB THR A 47 2.973 8.784 -3.468 1.00 0.00 C ATOM 672 OG1 THR A 47 4.202 9.432 -3.766 1.00 0.00 O ATOM 673 CG2 THR A 47 2.729 8.885 -1.959 1.00 0.00 C ATOM 0 H THR A 47 2.080 5.513 -3.445 1.00 0.00 H new ATOM 0 HA THR A 47 3.037 7.479 -5.065 1.00 0.00 H new ATOM 0 HB THR A 47 2.130 9.261 -3.968 1.00 0.00 H new ATOM 0 HG1 THR A 47 4.172 10.356 -3.441 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.701 9.934 -1.664 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.778 8.414 -1.712 1.00 0.00 H new ATOM 0 HG23 THR A 47 3.534 8.379 -1.426 1.00 0.00 H new ATOM 681 N THR A 48 4.284 6.081 -2.276 1.00 0.00 N ATOM 682 CA THR A 48 5.477 5.399 -1.754 1.00 0.00 C ATOM 683 C THR A 48 5.020 4.187 -0.928 1.00 0.00 C ATOM 684 O THR A 48 4.544 4.357 0.195 1.00 0.00 O ATOM 685 CB THR A 48 6.298 6.377 -0.899 1.00 0.00 C ATOM 686 OG1 THR A 48 6.637 7.521 -1.672 1.00 0.00 O ATOM 687 CG2 THR A 48 7.595 5.736 -0.401 1.00 0.00 C ATOM 0 H THR A 48 3.488 6.109 -1.639 1.00 0.00 H new ATOM 0 HA THR A 48 6.112 5.055 -2.570 1.00 0.00 H new ATOM 0 HB THR A 48 5.686 6.655 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.159 8.143 -1.124 1.00 0.00 H new ATOM 0 HG21 THR A 48 8.150 6.457 0.200 1.00 0.00 H new ATOM 0 HG22 THR A 48 7.359 4.862 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 48 8.201 5.432 -1.254 1.00 0.00 H new ATOM 695 N PRO A 49 5.154 2.955 -1.432 1.00 0.00 N ATOM 696 CA PRO A 49 4.696 1.764 -0.706 1.00 0.00 C ATOM 697 C PRO A 49 5.337 1.574 0.676 1.00 0.00 C ATOM 698 O PRO A 49 4.621 1.421 1.665 1.00 0.00 O ATOM 699 CB PRO A 49 5.058 0.634 -1.677 1.00 0.00 C ATOM 700 CG PRO A 49 5.044 1.288 -3.058 1.00 0.00 C ATOM 701 CD PRO A 49 5.566 2.703 -2.814 1.00 0.00 C ATOM 0 HA PRO A 49 3.636 1.818 -0.456 1.00 0.00 H new ATOM 0 HB2 PRO A 49 6.037 0.214 -1.448 1.00 0.00 H new ATOM 0 HB3 PRO A 49 4.339 -0.183 -1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 49 5.678 0.746 -3.760 1.00 0.00 H new ATOM 0 HG3 PRO A 49 4.039 1.302 -3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.648 2.763 -2.933 1.00 0.00 H new ATOM 0 HD3 PRO A 49 5.129 3.423 -3.506 1.00 0.00 H new ATOM 709 N ALA A 50 6.671 1.589 0.725 1.00 0.00 N ATOM 710 CA ALA A 50 7.434 1.286 1.954 1.00 0.00 C ATOM 711 C ALA A 50 6.681 1.402 3.287 1.00 0.00 C ATOM 712 O ALA A 50 6.424 2.497 3.788 1.00 0.00 O ATOM 713 CB ALA A 50 8.631 2.240 1.976 1.00 0.00 C ATOM 0 H ALA A 50 7.258 1.810 -0.079 1.00 0.00 H new ATOM 0 HA ALA A 50 7.697 0.230 1.894 1.00 0.00 H new ATOM 0 HB1 ALA A 50 9.228 2.054 2.869 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.244 2.076 1.089 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.275 3.270 1.985 1.00 0.00 H new ATOM 719 N SER A 51 6.331 0.258 3.864 1.00 0.00 N ATOM 720 CA SER A 51 5.583 0.269 5.130 1.00 0.00 C ATOM 721 C SER A 51 6.510 0.317 6.351 1.00 0.00 C ATOM 722 O SER A 51 6.267 1.084 7.282 1.00 0.00 O ATOM 723 CB SER A 51 4.662 -0.956 5.182 1.00 0.00 C ATOM 724 OG SER A 51 5.420 -2.160 5.185 1.00 0.00 O ATOM 0 H SER A 51 6.543 -0.669 3.494 1.00 0.00 H new ATOM 0 HA SER A 51 4.982 1.178 5.166 1.00 0.00 H new ATOM 0 HB2 SER A 51 4.040 -0.911 6.076 1.00 0.00 H new ATOM 0 HB3 SER A 51 3.989 -0.947 4.325 1.00 0.00 H new ATOM 0 HG SER A 51 4.813 -2.929 5.220 1.00 0.00 H new ATOM 730 N ALA A 52 7.558 -0.508 6.359 1.00 0.00 N ATOM 731 CA ALA A 52 8.478 -0.570 7.506 1.00 0.00 C ATOM 732 C ALA A 52 7.761 -1.064 8.765 1.00 0.00 C ATOM 733 O ALA A 52 7.524 -0.260 9.694 1.00 0.00 O ATOM 734 CB ALA A 52 9.191 0.770 7.720 1.00 0.00 C ATOM 735 OXT ALA A 52 7.433 -2.269 8.828 1.00 0.00 O ATOM 0 H ALA A 52 7.794 -1.139 5.593 1.00 0.00 H new ATOM 0 HA ALA A 52 9.253 -1.302 7.281 1.00 0.00 H new ATOM 0 HB1 ALA A 52 9.863 0.692 8.574 1.00 0.00 H new ATOM 0 HB2 ALA A 52 9.765 1.023 6.829 1.00 0.00 H new ATOM 0 HB3 ALA A 52 8.452 1.549 7.910 1.00 0.00 H new TER 741 ALA A 52