USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 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 Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0661 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl -151:sc= -0.353 (180deg=-1.45!) USER MOD Single : A 15 TYR OH : rot -132:sc= 0.586 USER MOD Single : A 16 GLN : amide:sc= -0.0115 X(o=-0.011,f=-0.22) USER MOD Single : A 17 GLN : amide:sc= -1.01 K(o=-1,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.163 X(o=-0.16,f=-0.076) USER MOD Single : A 19 GLN : amide:sc= 0.578 K(o=0.58,f=-9.7!) USER MOD Single : A 20 SER OG : rot 35:sc= 0.175 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -3.86! C(o=-3.9!,f=0.092!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.064 X(o=-0.064,f=-0.15) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= 1.19 K(o=1.2,f=-0.24) USER MOD Single : A 44 HIS : no HD1:sc= -8.76! C(o=-8.8!,f=-6.8!) USER MOD Single : A 45 SER OG : rot -72:sc= 0.977 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.727 0.901 1.648 1.00 0.00 N ATOM 53 CA VAL A 4 10.364 1.952 2.474 1.00 0.00 C ATOM 54 C VAL A 4 9.511 3.213 2.481 1.00 0.00 C ATOM 55 O VAL A 4 9.802 4.162 3.184 1.00 0.00 O ATOM 56 CB VAL A 4 11.728 2.289 1.854 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.730 2.526 2.971 1.00 0.00 C ATOM 58 CG2 VAL A 4 12.204 1.118 0.988 1.00 0.00 C ATOM 0 HA VAL A 4 10.473 1.591 3.497 1.00 0.00 H new ATOM 0 HB VAL A 4 11.639 3.182 1.235 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.703 2.766 2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.393 3.355 3.593 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.814 1.627 3.581 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.172 1.360 0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.298 0.224 1.605 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.481 0.936 0.193 1.00 0.00 H new ATOM 68 N ILE A 5 8.472 3.190 1.693 1.00 0.00 N ATOM 69 CA ILE A 5 7.569 4.359 1.614 1.00 0.00 C ATOM 70 C ILE A 5 6.233 4.080 2.315 1.00 0.00 C ATOM 71 O ILE A 5 6.035 3.027 2.885 1.00 0.00 O ATOM 72 CB ILE A 5 7.298 4.614 0.142 1.00 0.00 C ATOM 73 CG1 ILE A 5 6.941 3.305 -0.545 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.575 5.174 -0.506 1.00 0.00 C ATOM 75 CD1 ILE A 5 5.811 3.553 -1.543 1.00 0.00 C ATOM 0 H ILE A 5 8.213 2.403 1.098 1.00 0.00 H new ATOM 0 HA ILE A 5 8.036 5.214 2.102 1.00 0.00 H new ATOM 0 HB ILE A 5 6.475 5.321 0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.813 2.900 -1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.634 2.565 0.194 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.394 5.362 -1.564 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.854 6.106 -0.015 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.384 4.452 -0.399 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.551 2.617 -2.038 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.938 3.939 -1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.136 4.280 -2.288 1.00 0.00 H new ATOM 87 N CYS A 6 5.341 5.043 2.254 1.00 0.00 N ATOM 88 CA CYS A 6 4.012 4.866 2.905 1.00 0.00 C ATOM 89 C CYS A 6 2.929 5.505 2.046 1.00 0.00 C ATOM 90 O CYS A 6 2.830 6.711 1.975 1.00 0.00 O ATOM 91 CB CYS A 6 4.033 5.567 4.280 1.00 0.00 C ATOM 92 SG CYS A 6 4.091 4.516 5.752 1.00 0.00 S ATOM 0 H CYS A 6 5.479 5.937 1.783 1.00 0.00 H new ATOM 0 HA CYS A 6 3.804 3.803 3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.897 6.231 4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.146 6.196 4.351 1.00 0.00 H new ATOM 97 N ARG A 7 2.125 4.687 1.417 1.00 0.00 N ATOM 98 CA ARG A 7 1.049 5.239 0.561 1.00 0.00 C ATOM 99 C ARG A 7 -0.232 5.499 1.339 1.00 0.00 C ATOM 100 O ARG A 7 -0.878 4.581 1.802 1.00 0.00 O ATOM 101 CB ARG A 7 0.742 4.210 -0.527 1.00 0.00 C ATOM 102 CG ARG A 7 -0.266 4.812 -1.511 1.00 0.00 C ATOM 103 CD ARG A 7 -0.381 3.904 -2.734 1.00 0.00 C ATOM 104 NE ARG A 7 -0.009 2.516 -2.344 1.00 0.00 N ATOM 105 CZ ARG A 7 -0.553 1.508 -2.968 1.00 0.00 C ATOM 106 NH1 ARG A 7 -1.815 1.247 -2.765 1.00 0.00 N ATOM 107 NH2 ARG A 7 0.184 0.798 -3.777 1.00 0.00 N ATOM 0 H ARG A 7 2.171 3.669 1.462 1.00 0.00 H new ATOM 0 HA ARG A 7 1.393 6.189 0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.657 3.930 -1.049 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.337 3.301 -0.082 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.239 4.921 -1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.054 5.809 -1.813 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -1.398 3.925 -3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.273 4.260 -3.530 1.00 0.00 H new ATOM 0 HE ARG A 7 0.665 2.355 -1.596 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -2.360 1.827 -2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -2.257 0.463 -3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.167 1.035 -3.912 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -0.223 0.006 -4.274 1.00 0.00 H new ATOM 121 N ASP A 8 -0.576 6.755 1.465 1.00 0.00 N ATOM 122 CA ASP A 8 -1.814 7.105 2.206 1.00 0.00 C ATOM 123 C ASP A 8 -2.970 7.293 1.223 1.00 0.00 C ATOM 124 O ASP A 8 -2.990 8.241 0.454 1.00 0.00 O ATOM 125 CB ASP A 8 -1.576 8.416 2.970 1.00 0.00 C ATOM 126 CG ASP A 8 -2.699 8.621 3.987 1.00 0.00 C ATOM 127 OD1 ASP A 8 -2.922 7.690 4.743 1.00 0.00 O ATOM 128 OD2 ASP A 8 -3.270 9.697 3.952 1.00 0.00 O ATOM 0 H ASP A 8 -0.054 7.546 1.088 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.065 6.305 2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.612 8.384 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.543 9.254 2.274 1.00 0.00 H new ATOM 133 N GLU A 9 -3.911 6.380 1.268 1.00 0.00 N ATOM 134 CA GLU A 9 -5.078 6.466 0.354 1.00 0.00 C ATOM 135 C GLU A 9 -6.089 7.495 0.836 1.00 0.00 C ATOM 136 O GLU A 9 -7.123 7.686 0.223 1.00 0.00 O ATOM 137 CB GLU A 9 -5.756 5.095 0.333 1.00 0.00 C ATOM 138 CG GLU A 9 -6.328 4.809 1.723 1.00 0.00 C ATOM 139 CD GLU A 9 -6.671 3.321 1.834 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.343 2.851 0.932 1.00 0.00 O ATOM 141 OE2 GLU A 9 -6.238 2.738 2.817 1.00 0.00 O ATOM 0 H GLU A 9 -3.915 5.581 1.901 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.731 6.765 -0.635 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.550 5.078 -0.413 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.039 4.323 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.605 5.085 2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.219 5.413 1.893 1.00 0.00 H new ATOM 148 N LYS A 10 -5.780 8.137 1.918 1.00 0.00 N ATOM 149 CA LYS A 10 -6.720 9.157 2.448 1.00 0.00 C ATOM 150 C LYS A 10 -6.501 10.477 1.736 1.00 0.00 C ATOM 151 O LYS A 10 -7.306 11.385 1.823 1.00 0.00 O ATOM 152 CB LYS A 10 -6.433 9.342 3.946 1.00 0.00 C ATOM 153 CG LYS A 10 -7.594 8.773 4.777 1.00 0.00 C ATOM 154 CD LYS A 10 -7.601 7.241 4.658 1.00 0.00 C ATOM 155 CE LYS A 10 -8.857 6.690 5.335 1.00 0.00 C ATOM 156 NZ LYS A 10 -8.829 5.199 5.351 1.00 0.00 N ATOM 0 H LYS A 10 -4.925 8.004 2.457 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.748 8.832 2.290 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.504 8.838 4.212 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -6.298 10.400 4.171 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.488 9.068 5.821 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.542 9.181 4.426 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -7.579 6.946 3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.709 6.824 5.125 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -8.924 7.070 6.355 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.745 7.038 4.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -9.689 4.841 5.814 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -8.787 4.842 4.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -7.992 4.873 5.875 1.00 0.00 H new ATOM 170 N THR A 11 -5.411 10.551 1.045 1.00 0.00 N ATOM 171 CA THR A 11 -5.088 11.788 0.303 1.00 0.00 C ATOM 172 C THR A 11 -4.380 11.429 -0.989 1.00 0.00 C ATOM 173 O THR A 11 -4.271 12.235 -1.893 1.00 0.00 O ATOM 174 CB THR A 11 -4.151 12.651 1.160 1.00 0.00 C ATOM 175 OG1 THR A 11 -3.065 12.979 0.314 1.00 0.00 O ATOM 176 CG2 THR A 11 -3.522 11.824 2.290 1.00 0.00 C ATOM 0 H THR A 11 -4.723 9.802 0.961 1.00 0.00 H new ATOM 0 HA THR A 11 -6.005 12.334 0.081 1.00 0.00 H new ATOM 0 HB THR A 11 -4.703 13.497 1.569 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.425 13.536 0.804 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.863 12.459 2.882 1.00 0.00 H new ATOM 0 HG22 THR A 11 -4.309 11.423 2.929 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.947 11.002 1.863 1.00 0.00 H new ATOM 184 N GLN A 12 -3.910 10.210 -1.046 1.00 0.00 N ATOM 185 CA GLN A 12 -3.198 9.744 -2.258 1.00 0.00 C ATOM 186 C GLN A 12 -1.812 10.333 -2.289 1.00 0.00 C ATOM 187 O GLN A 12 -1.289 10.651 -3.341 1.00 0.00 O ATOM 188 CB GLN A 12 -3.971 10.200 -3.510 1.00 0.00 C ATOM 189 CG GLN A 12 -3.822 9.135 -4.605 1.00 0.00 C ATOM 190 CD GLN A 12 -4.623 9.558 -5.839 1.00 0.00 C ATOM 191 OE1 GLN A 12 -4.246 10.461 -6.557 1.00 0.00 O ATOM 192 NE2 GLN A 12 -5.733 8.928 -6.122 1.00 0.00 N ATOM 0 H GLN A 12 -3.992 9.520 -0.299 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.130 8.656 -2.242 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.024 10.348 -3.269 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.587 11.158 -3.862 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.771 9.010 -4.865 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.177 8.171 -4.241 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -6.055 8.168 -5.523 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.277 9.196 -6.942 1.00 0.00 H new ATOM 201 N MET A 13 -1.241 10.467 -1.118 1.00 0.00 N ATOM 202 CA MET A 13 0.124 11.034 -1.017 1.00 0.00 C ATOM 203 C MET A 13 1.068 10.023 -0.392 1.00 0.00 C ATOM 204 O MET A 13 0.778 9.461 0.645 1.00 0.00 O ATOM 205 CB MET A 13 0.064 12.284 -0.121 1.00 0.00 C ATOM 206 CG MET A 13 1.427 12.988 -0.129 1.00 0.00 C ATOM 207 SD MET A 13 1.460 14.723 0.376 1.00 0.00 S ATOM 208 CE MET A 13 0.319 15.340 -0.885 1.00 0.00 C ATOM 0 H MET A 13 -1.668 10.205 -0.230 1.00 0.00 H new ATOM 0 HA MET A 13 0.488 11.288 -2.012 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.710 12.963 -0.478 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.205 12.002 0.897 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.099 12.432 0.525 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.836 12.921 -1.137 1.00 0.00 H new ATOM 0 HE1 MET A 13 0.559 16.378 -1.116 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.413 14.736 -1.788 1.00 0.00 H new ATOM 0 HE3 MET A 13 -0.703 15.278 -0.512 1.00 0.00 H new ATOM 218 N ILE A 14 2.184 9.808 -1.034 1.00 0.00 N ATOM 219 CA ILE A 14 3.158 8.837 -0.496 1.00 0.00 C ATOM 220 C ILE A 14 4.255 9.527 0.302 1.00 0.00 C ATOM 221 O ILE A 14 4.671 10.620 -0.027 1.00 0.00 O ATOM 222 CB ILE A 14 3.786 8.107 -1.676 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.682 7.651 -2.629 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.539 6.874 -1.143 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.227 6.596 -3.596 1.00 0.00 C ATOM 0 H ILE A 14 2.456 10.265 -1.904 1.00 0.00 H new ATOM 0 HA ILE A 14 2.642 8.149 0.174 1.00 0.00 H new ATOM 0 HB ILE A 14 4.473 8.767 -2.205 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.847 7.239 -2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.297 8.504 -3.188 1.00 0.00 H new ATOM 0 HG21 ILE A 14 4.996 6.339 -1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.315 7.194 -0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.840 6.215 -0.628 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.433 6.277 -4.271 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.047 7.022 -4.175 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.590 5.737 -3.031 1.00 0.00 H new ATOM 237 N TYR A 15 4.700 8.865 1.347 1.00 0.00 N ATOM 238 CA TYR A 15 5.773 9.446 2.196 1.00 0.00 C ATOM 239 C TYR A 15 6.903 8.443 2.403 1.00 0.00 C ATOM 240 O TYR A 15 6.762 7.272 2.108 1.00 0.00 O ATOM 241 CB TYR A 15 5.176 9.796 3.567 1.00 0.00 C ATOM 242 CG TYR A 15 3.923 10.655 3.378 1.00 0.00 C ATOM 243 CD1 TYR A 15 2.684 10.064 3.233 1.00 0.00 C ATOM 244 CD2 TYR A 15 4.012 12.032 3.371 1.00 0.00 C ATOM 245 CE1 TYR A 15 1.552 10.838 3.084 1.00 0.00 C ATOM 246 CE2 TYR A 15 2.879 12.807 3.222 1.00 0.00 C ATOM 247 CZ TYR A 15 1.641 12.215 3.077 1.00 0.00 C ATOM 248 OH TYR A 15 0.508 12.989 2.930 1.00 0.00 O ATOM 0 H TYR A 15 4.362 7.949 1.642 1.00 0.00 H new ATOM 0 HA TYR A 15 6.172 10.332 1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.926 8.884 4.109 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.910 10.333 4.168 1.00 0.00 H new ATOM 0 HD1 TYR A 15 2.600 8.987 3.236 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.975 12.507 3.483 1.00 0.00 H new ATOM 0 HE1 TYR A 15 0.589 10.363 2.972 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.962 13.884 3.219 1.00 0.00 H new ATOM 0 HH TYR A 15 0.666 13.673 2.246 1.00 0.00 H new ATOM 258 N GLN A 16 8.002 8.924 2.910 1.00 0.00 N ATOM 259 CA GLN A 16 9.160 8.034 3.150 1.00 0.00 C ATOM 260 C GLN A 16 9.053 7.333 4.490 1.00 0.00 C ATOM 261 O GLN A 16 7.997 7.264 5.086 1.00 0.00 O ATOM 262 CB GLN A 16 10.423 8.899 3.151 1.00 0.00 C ATOM 263 CG GLN A 16 10.533 9.625 1.812 1.00 0.00 C ATOM 264 CD GLN A 16 11.995 9.633 1.363 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.897 9.817 2.155 1.00 0.00 O ATOM 266 NE2 GLN A 16 12.271 9.438 0.104 1.00 0.00 N ATOM 0 H GLN A 16 8.145 9.900 3.168 1.00 0.00 H new ATOM 0 HA GLN A 16 9.190 7.274 2.370 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.384 9.620 3.968 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.304 8.278 3.316 1.00 0.00 H new ATOM 0 HG2 GLN A 16 9.913 9.130 1.064 1.00 0.00 H new ATOM 0 HG3 GLN A 16 10.164 10.646 1.907 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.517 9.283 -0.565 1.00 0.00 H new ATOM 0 HE22 GLN A 16 13.241 9.440 -0.212 1.00 0.00 H new ATOM 275 N GLN A 17 10.160 6.824 4.935 1.00 0.00 N ATOM 276 CA GLN A 17 10.176 6.112 6.236 1.00 0.00 C ATOM 277 C GLN A 17 10.362 7.081 7.402 1.00 0.00 C ATOM 278 O GLN A 17 11.088 8.051 7.299 1.00 0.00 O ATOM 279 CB GLN A 17 11.351 5.121 6.235 1.00 0.00 C ATOM 280 CG GLN A 17 10.970 3.902 7.083 1.00 0.00 C ATOM 281 CD GLN A 17 12.216 3.049 7.347 1.00 0.00 C ATOM 282 OE1 GLN A 17 12.549 2.753 8.477 1.00 0.00 O ATOM 283 NE2 GLN A 17 12.930 2.635 6.338 1.00 0.00 N ATOM 0 H GLN A 17 11.058 6.870 4.453 1.00 0.00 H new ATOM 0 HA GLN A 17 9.222 5.600 6.361 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.584 4.814 5.216 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.246 5.596 6.638 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.532 4.226 8.027 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.214 3.310 6.567 1.00 0.00 H new ATOM 0 HE21 GLN A 17 12.657 2.879 5.386 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.761 2.067 6.501 1.00 0.00 H new ATOM 292 N HIS A 18 9.695 6.800 8.494 1.00 0.00 N ATOM 293 CA HIS A 18 9.816 7.688 9.688 1.00 0.00 C ATOM 294 C HIS A 18 9.414 9.118 9.353 1.00 0.00 C ATOM 295 O HIS A 18 9.787 10.046 10.045 1.00 0.00 O ATOM 296 CB HIS A 18 11.283 7.670 10.165 1.00 0.00 C ATOM 297 CG HIS A 18 11.354 7.084 11.582 1.00 0.00 C ATOM 298 ND1 HIS A 18 12.109 7.500 12.486 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.660 6.025 12.139 1.00 0.00 C ATOM 300 CE1 HIS A 18 11.971 6.827 13.553 1.00 0.00 C ATOM 301 NE2 HIS A 18 11.063 5.858 13.429 1.00 0.00 N ATOM 0 H HIS A 18 9.075 5.998 8.609 1.00 0.00 H new ATOM 0 HA HIS A 18 9.150 7.322 10.469 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.891 7.075 9.483 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.691 8.681 10.157 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.918 5.427 11.632 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.526 7.017 14.459 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.753 5.173 14.118 1.00 0.00 H new ATOM 309 N GLN A 19 8.653 9.271 8.301 1.00 0.00 N ATOM 310 CA GLN A 19 8.217 10.636 7.913 1.00 0.00 C ATOM 311 C GLN A 19 6.826 10.908 8.475 1.00 0.00 C ATOM 312 O GLN A 19 5.899 10.168 8.219 1.00 0.00 O ATOM 313 CB GLN A 19 8.177 10.722 6.372 1.00 0.00 C ATOM 314 CG GLN A 19 8.057 12.196 5.945 1.00 0.00 C ATOM 315 CD GLN A 19 8.434 12.331 4.467 1.00 0.00 C ATOM 316 OE1 GLN A 19 8.731 11.364 3.803 1.00 0.00 O ATOM 317 NE2 GLN A 19 8.439 13.514 3.919 1.00 0.00 N ATOM 0 H GLN A 19 8.320 8.516 7.702 1.00 0.00 H new ATOM 0 HA GLN A 19 8.912 11.375 8.310 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.080 10.282 5.949 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.333 10.150 5.987 1.00 0.00 H new ATOM 0 HG2 GLN A 19 7.039 12.551 6.106 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.711 12.817 6.557 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.190 14.334 4.473 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.692 13.620 2.937 1.00 0.00 H new ATOM 326 N SER A 20 6.705 11.960 9.240 1.00 0.00 N ATOM 327 CA SER A 20 5.380 12.285 9.829 1.00 0.00 C ATOM 328 C SER A 20 4.563 13.227 8.955 1.00 0.00 C ATOM 329 O SER A 20 5.065 14.205 8.440 1.00 0.00 O ATOM 330 CB SER A 20 5.611 12.965 11.185 1.00 0.00 C ATOM 331 OG SER A 20 6.430 14.083 10.881 1.00 0.00 O ATOM 0 H SER A 20 7.461 12.602 9.479 1.00 0.00 H new ATOM 0 HA SER A 20 4.822 11.354 9.925 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.670 13.273 11.641 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.101 12.292 11.889 1.00 0.00 H new ATOM 0 HG SER A 20 6.179 14.444 10.005 1.00 0.00 H new ATOM 337 N TRP A 21 3.303 12.898 8.808 1.00 0.00 N ATOM 338 CA TRP A 21 2.405 13.744 7.982 1.00 0.00 C ATOM 339 C TRP A 21 1.018 13.792 8.610 1.00 0.00 C ATOM 340 O TRP A 21 0.376 12.776 8.787 1.00 0.00 O ATOM 341 CB TRP A 21 2.321 13.178 6.535 1.00 0.00 C ATOM 342 CG TRP A 21 1.447 11.900 6.456 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.158 11.885 6.088 1.00 0.00 C ATOM 344 CD2 TRP A 21 1.901 10.669 6.599 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.135 10.571 6.004 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.915 9.738 6.310 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.161 10.228 6.966 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.180 8.391 6.381 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.425 8.869 7.040 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.434 7.955 6.746 1.00 0.00 C ATOM 0 H TRP A 21 2.863 12.079 9.227 1.00 0.00 H new ATOM 0 HA TRP A 21 2.808 14.756 7.939 1.00 0.00 H new ATOM 0 HB2 TRP A 21 1.909 13.939 5.872 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.325 12.952 6.176 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.493 12.727 5.902 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -1.056 10.225 5.736 1.00 0.00 H new ATOM 0 HE3 TRP A 21 3.938 10.942 7.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.405 7.675 6.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.407 8.525 7.328 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.642 6.897 6.802 1.00 0.00 H new ATOM 361 N LEU A 22 0.581 14.985 8.938 1.00 0.00 N ATOM 362 CA LEU A 22 -0.755 15.131 9.558 1.00 0.00 C ATOM 363 C LEU A 22 -1.851 15.038 8.512 1.00 0.00 C ATOM 364 O LEU A 22 -1.650 15.392 7.366 1.00 0.00 O ATOM 365 CB LEU A 22 -0.836 16.529 10.219 1.00 0.00 C ATOM 366 CG LEU A 22 -0.041 16.568 11.549 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.844 15.878 12.660 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.315 15.863 11.385 1.00 0.00 C ATOM 0 H LEU A 22 1.096 15.855 8.800 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.893 14.334 10.289 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.442 17.281 9.535 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.879 16.785 10.408 1.00 0.00 H new ATOM 0 HG LEU A 22 0.131 17.610 11.818 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.278 15.910 13.591 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.795 16.393 12.795 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.030 14.840 12.384 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.860 15.899 12.328 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.153 14.824 11.100 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.895 16.365 10.611 1.00 0.00 H new ATOM 380 N ARG A 23 -2.995 14.553 8.934 1.00 0.00 N ATOM 381 CA ARG A 23 -4.137 14.414 8.005 1.00 0.00 C ATOM 382 C ARG A 23 -5.388 15.094 8.612 1.00 0.00 C ATOM 383 O ARG A 23 -5.510 15.176 9.817 1.00 0.00 O ATOM 384 CB ARG A 23 -4.393 12.903 7.834 1.00 0.00 C ATOM 385 CG ARG A 23 -3.049 12.161 7.927 1.00 0.00 C ATOM 386 CD ARG A 23 -3.171 10.773 7.283 1.00 0.00 C ATOM 387 NE ARG A 23 -4.067 9.925 8.123 1.00 0.00 N ATOM 388 CZ ARG A 23 -5.189 9.484 7.627 1.00 0.00 C ATOM 389 NH1 ARG A 23 -5.155 8.498 6.772 1.00 0.00 N ATOM 390 NH2 ARG A 23 -6.309 10.039 8.005 1.00 0.00 N ATOM 0 H ARG A 23 -3.177 14.248 9.890 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.924 14.885 7.045 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.076 12.546 8.605 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.867 12.707 6.872 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.271 12.737 7.426 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.750 12.062 8.971 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.573 10.860 6.274 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.188 10.311 7.196 1.00 0.00 H new ATOM 0 HE ARG A 23 -3.803 9.692 9.080 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.261 8.087 6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.022 8.139 6.373 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.297 10.805 8.678 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.196 9.706 7.627 1.00 0.00 H new ATOM 404 N PRO A 24 -6.306 15.572 7.763 1.00 0.00 N ATOM 405 CA PRO A 24 -7.514 16.232 8.251 1.00 0.00 C ATOM 406 C PRO A 24 -8.158 15.476 9.411 1.00 0.00 C ATOM 407 O PRO A 24 -7.773 14.368 9.731 1.00 0.00 O ATOM 408 CB PRO A 24 -8.459 16.270 7.037 1.00 0.00 C ATOM 409 CG PRO A 24 -7.606 15.900 5.786 1.00 0.00 C ATOM 410 CD PRO A 24 -6.220 15.460 6.294 1.00 0.00 C ATOM 0 HA PRO A 24 -7.289 17.224 8.642 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.281 15.566 7.166 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.902 17.260 6.923 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.081 15.098 5.220 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.516 16.754 5.115 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -5.992 14.439 5.987 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.431 16.097 5.894 1.00 0.00 H new ATOM 418 N VAL A 25 -9.135 16.100 10.018 1.00 0.00 N ATOM 419 CA VAL A 25 -9.829 15.457 11.161 1.00 0.00 C ATOM 420 C VAL A 25 -11.000 14.604 10.702 1.00 0.00 C ATOM 421 O VAL A 25 -11.356 14.598 9.540 1.00 0.00 O ATOM 422 CB VAL A 25 -10.349 16.586 12.096 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.576 17.876 11.806 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.850 16.854 11.854 1.00 0.00 C ATOM 0 H VAL A 25 -9.478 17.027 9.767 1.00 0.00 H new ATOM 0 HA VAL A 25 -9.129 14.800 11.678 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.204 16.270 13.129 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.937 18.671 12.459 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.514 17.712 11.987 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.727 18.164 10.766 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.190 17.647 12.520 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -12.003 17.159 10.819 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.418 15.945 12.053 1.00 0.00 H new ATOM 434 N LEU A 26 -11.580 13.895 11.635 1.00 0.00 N ATOM 435 CA LEU A 26 -12.726 13.037 11.290 1.00 0.00 C ATOM 436 C LEU A 26 -13.964 13.902 11.096 1.00 0.00 C ATOM 437 O LEU A 26 -14.432 14.083 9.989 1.00 0.00 O ATOM 438 CB LEU A 26 -12.984 12.020 12.444 1.00 0.00 C ATOM 439 CG LEU A 26 -11.909 12.132 13.539 1.00 0.00 C ATOM 440 CD1 LEU A 26 -12.211 13.334 14.444 1.00 0.00 C ATOM 441 CD2 LEU A 26 -11.938 10.859 14.387 1.00 0.00 C ATOM 0 H LEU A 26 -11.302 13.880 12.616 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.508 12.495 10.370 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.968 12.200 12.877 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.993 11.006 12.043 1.00 0.00 H new ATOM 0 HG LEU A 26 -10.931 12.262 13.076 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -11.447 13.408 15.217 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.214 14.247 13.848 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.187 13.202 14.910 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -11.180 10.925 15.168 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.921 10.749 14.844 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.733 9.996 13.754 1.00 0.00 H new ATOM 453 N ARG A 27 -14.470 14.422 12.177 1.00 0.00 N ATOM 454 CA ARG A 27 -15.678 15.283 12.080 1.00 0.00 C ATOM 455 C ARG A 27 -15.651 16.381 13.134 1.00 0.00 C ATOM 456 O ARG A 27 -16.394 17.339 13.053 1.00 0.00 O ATOM 457 CB ARG A 27 -16.940 14.434 12.311 1.00 0.00 C ATOM 458 CG ARG A 27 -16.560 13.065 12.868 1.00 0.00 C ATOM 459 CD ARG A 27 -17.827 12.354 13.356 1.00 0.00 C ATOM 460 NE ARG A 27 -17.601 10.881 13.330 1.00 0.00 N ATOM 461 CZ ARG A 27 -17.949 10.160 14.364 1.00 0.00 C ATOM 462 NH1 ARG A 27 -19.180 10.223 14.791 1.00 0.00 N ATOM 463 NH2 ARG A 27 -17.054 9.399 14.933 1.00 0.00 N ATOM 0 H ARG A 27 -14.102 14.289 13.119 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.689 15.731 11.087 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -17.608 14.944 13.005 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.484 14.315 11.374 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.067 12.470 12.099 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.851 13.176 13.689 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.075 12.679 14.367 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -18.673 12.616 12.721 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.179 10.439 12.513 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -19.853 10.827 14.320 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.470 9.668 15.596 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.101 9.374 14.570 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.308 8.830 15.741 1.00 0.00 H new ATOM 477 N SER A 28 -14.795 16.227 14.108 1.00 0.00 N ATOM 478 CA SER A 28 -14.712 17.247 15.167 1.00 0.00 C ATOM 479 C SER A 28 -13.650 18.294 14.847 1.00 0.00 C ATOM 480 O SER A 28 -13.751 19.003 13.865 1.00 0.00 O ATOM 481 CB SER A 28 -14.337 16.542 16.475 1.00 0.00 C ATOM 482 OG SER A 28 -15.482 15.760 16.787 1.00 0.00 O ATOM 0 H SER A 28 -14.156 15.438 14.208 1.00 0.00 H new ATOM 0 HA SER A 28 -15.674 17.754 15.249 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.450 15.920 16.353 1.00 0.00 H new ATOM 0 HB3 SER A 28 -14.116 17.259 17.266 1.00 0.00 H new ATOM 0 HG SER A 28 -15.325 15.268 17.620 1.00 0.00 H new ATOM 488 N ASN A 29 -12.651 18.369 15.687 1.00 0.00 N ATOM 489 CA ASN A 29 -11.572 19.351 15.468 1.00 0.00 C ATOM 490 C ASN A 29 -10.200 18.755 15.785 1.00 0.00 C ATOM 491 O ASN A 29 -9.221 19.469 15.884 1.00 0.00 O ATOM 492 CB ASN A 29 -11.819 20.510 16.423 1.00 0.00 C ATOM 493 CG ASN A 29 -12.598 20.004 17.639 1.00 0.00 C ATOM 494 OD1 ASN A 29 -13.480 20.668 18.146 1.00 0.00 O ATOM 495 ND2 ASN A 29 -12.305 18.833 18.137 1.00 0.00 N ATOM 0 H ASN A 29 -12.544 17.785 16.517 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.576 19.663 14.424 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -10.871 20.945 16.739 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.379 21.298 15.920 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -12.816 18.481 18.947 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -11.566 18.270 17.716 1.00 0.00 H new ATOM 502 N ARG A 30 -10.151 17.464 15.940 1.00 0.00 N ATOM 503 CA ARG A 30 -8.856 16.817 16.251 1.00 0.00 C ATOM 504 C ARG A 30 -7.958 16.782 15.026 1.00 0.00 C ATOM 505 O ARG A 30 -8.284 17.336 14.006 1.00 0.00 O ATOM 506 CB ARG A 30 -9.142 15.378 16.692 1.00 0.00 C ATOM 507 CG ARG A 30 -10.162 15.393 17.834 1.00 0.00 C ATOM 508 CD ARG A 30 -9.932 14.173 18.726 1.00 0.00 C ATOM 509 NE ARG A 30 -11.217 13.799 19.381 1.00 0.00 N ATOM 510 CZ ARG A 30 -11.296 12.675 20.041 1.00 0.00 C ATOM 511 NH1 ARG A 30 -10.192 12.097 20.430 1.00 0.00 N ATOM 512 NH2 ARG A 30 -12.471 12.164 20.286 1.00 0.00 N ATOM 0 H ARG A 30 -10.949 16.834 15.865 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.350 17.382 17.034 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.526 14.798 15.853 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.221 14.895 17.018 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.061 16.309 18.416 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.176 15.380 17.433 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.555 13.339 18.133 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.176 14.395 19.480 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.027 14.415 19.314 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.290 12.524 20.217 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.231 11.219 20.947 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -13.312 12.642 19.963 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -12.548 11.287 20.800 1.00 0.00 H new ATOM 526 N VAL A 31 -6.835 16.142 15.166 1.00 0.00 N ATOM 527 CA VAL A 31 -5.883 16.049 14.021 1.00 0.00 C ATOM 528 C VAL A 31 -5.342 14.634 13.911 1.00 0.00 C ATOM 529 O VAL A 31 -4.989 14.028 14.905 1.00 0.00 O ATOM 530 CB VAL A 31 -4.711 17.009 14.279 1.00 0.00 C ATOM 531 CG1 VAL A 31 -5.045 18.383 13.695 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.497 17.141 15.783 1.00 0.00 C ATOM 0 H VAL A 31 -6.532 15.678 16.022 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.398 16.311 13.097 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.807 16.622 13.809 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.216 19.067 13.876 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.212 18.291 12.622 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.946 18.771 14.170 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.667 17.821 15.974 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.402 17.534 16.246 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -4.269 16.162 16.205 1.00 0.00 H new ATOM 542 N GLU A 32 -5.280 14.124 12.709 1.00 0.00 N ATOM 543 CA GLU A 32 -4.762 12.748 12.547 1.00 0.00 C ATOM 544 C GLU A 32 -3.263 12.750 12.322 1.00 0.00 C ATOM 545 O GLU A 32 -2.781 13.189 11.296 1.00 0.00 O ATOM 546 CB GLU A 32 -5.437 12.104 11.337 1.00 0.00 C ATOM 547 CG GLU A 32 -6.458 11.073 11.823 1.00 0.00 C ATOM 548 CD GLU A 32 -7.512 11.771 12.688 1.00 0.00 C ATOM 549 OE1 GLU A 32 -8.108 12.701 12.170 1.00 0.00 O ATOM 550 OE2 GLU A 32 -7.659 11.333 13.818 1.00 0.00 O ATOM 0 H GLU A 32 -5.562 14.597 11.850 1.00 0.00 H new ATOM 0 HA GLU A 32 -4.978 12.189 13.458 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.930 12.865 10.732 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.692 11.625 10.702 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -6.934 10.587 10.972 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.959 10.293 12.397 1.00 0.00 H new ATOM 557 N TYR A 33 -2.558 12.262 13.289 1.00 0.00 N ATOM 558 CA TYR A 33 -1.092 12.211 13.181 1.00 0.00 C ATOM 559 C TYR A 33 -0.697 10.896 12.558 1.00 0.00 C ATOM 560 O TYR A 33 -0.900 9.869 13.154 1.00 0.00 O ATOM 561 CB TYR A 33 -0.531 12.272 14.602 1.00 0.00 C ATOM 562 CG TYR A 33 0.883 12.840 14.581 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.917 12.119 14.028 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.149 14.072 15.144 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.201 12.618 14.039 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.431 14.571 15.155 1.00 0.00 C ATOM 567 CZ TYR A 33 3.469 13.849 14.603 1.00 0.00 C ATOM 568 OH TYR A 33 4.754 14.349 14.612 1.00 0.00 O ATOM 0 H TYR A 33 -2.942 11.892 14.159 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.713 13.033 12.573 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.172 12.893 15.228 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.525 11.275 15.042 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.720 11.155 13.582 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.345 14.648 15.579 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.004 12.042 13.603 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.626 15.536 15.599 1.00 0.00 H new ATOM 0 HH TYR A 33 4.760 15.227 15.047 1.00 0.00 H new ATOM 578 N CYS A 34 -0.141 10.944 11.369 1.00 0.00 N ATOM 579 CA CYS A 34 0.265 9.669 10.704 1.00 0.00 C ATOM 580 C CYS A 34 1.725 9.672 10.278 1.00 0.00 C ATOM 581 O CYS A 34 2.151 10.509 9.508 1.00 0.00 O ATOM 582 CB CYS A 34 -0.600 9.500 9.456 1.00 0.00 C ATOM 583 SG CYS A 34 -2.104 8.505 9.614 1.00 0.00 S ATOM 0 H CYS A 34 0.046 11.796 10.840 1.00 0.00 H new ATOM 0 HA CYS A 34 0.132 8.855 11.417 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.887 10.492 9.108 1.00 0.00 H new ATOM 0 HB3 CYS A 34 0.018 9.055 8.676 1.00 0.00 H new ATOM 588 N TRP A 35 2.464 8.718 10.791 1.00 0.00 N ATOM 589 CA TRP A 35 3.900 8.620 10.445 1.00 0.00 C ATOM 590 C TRP A 35 4.273 7.183 10.096 1.00 0.00 C ATOM 591 O TRP A 35 3.738 6.250 10.650 1.00 0.00 O ATOM 592 CB TRP A 35 4.727 9.064 11.659 1.00 0.00 C ATOM 593 CG TRP A 35 5.218 7.823 12.424 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.317 7.162 12.107 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.640 7.302 13.494 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.399 6.206 13.038 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.375 6.222 13.963 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.474 7.664 14.157 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.958 5.523 15.076 1.00 0.00 C ATOM 600 CZ3 TRP A 35 3.062 6.958 15.274 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.804 5.890 15.731 1.00 0.00 C ATOM 0 H TRP A 35 2.125 8.004 11.436 1.00 0.00 H new ATOM 0 HA TRP A 35 4.102 9.256 9.583 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.577 9.664 11.334 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.124 9.693 12.313 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.993 7.350 11.286 1.00 0.00 H new ATOM 0 HE1 TRP A 35 7.155 5.522 13.063 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.888 8.498 13.800 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.538 4.686 15.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 2.157 7.245 15.789 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.480 5.341 16.603 1.00 0.00 H new ATOM 612 N CYS A 36 5.196 7.043 9.184 1.00 0.00 N ATOM 613 CA CYS A 36 5.629 5.680 8.770 1.00 0.00 C ATOM 614 C CYS A 36 6.656 5.088 9.726 1.00 0.00 C ATOM 615 O CYS A 36 7.745 5.596 9.852 1.00 0.00 O ATOM 616 CB CYS A 36 6.290 5.795 7.395 1.00 0.00 C ATOM 617 SG CYS A 36 6.052 4.433 6.229 1.00 0.00 S ATOM 0 H CYS A 36 5.668 7.813 8.709 1.00 0.00 H new ATOM 0 HA CYS A 36 4.752 5.033 8.762 1.00 0.00 H new ATOM 0 HB2 CYS A 36 5.925 6.707 6.923 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.362 5.922 7.548 1.00 0.00 H new ATOM 622 N ASN A 37 6.298 4.016 10.379 1.00 0.00 N ATOM 623 CA ASN A 37 7.263 3.399 11.320 1.00 0.00 C ATOM 624 C ASN A 37 8.160 2.418 10.575 1.00 0.00 C ATOM 625 O ASN A 37 9.206 2.035 11.058 1.00 0.00 O ATOM 626 CB ASN A 37 6.486 2.635 12.400 1.00 0.00 C ATOM 627 CG ASN A 37 7.466 2.137 13.468 1.00 0.00 C ATOM 628 OD1 ASN A 37 7.941 1.021 13.418 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.799 2.935 14.446 1.00 0.00 N ATOM 0 H ASN A 37 5.394 3.550 10.301 1.00 0.00 H new ATOM 0 HA ASN A 37 7.875 4.180 11.772 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.735 3.283 12.852 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.955 1.793 11.956 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.454 2.619 15.161 1.00 0.00 H new ATOM 0 HD22 ASN A 37 7.404 3.874 14.495 1.00 0.00 H new ATOM 636 N SER A 38 7.725 2.034 9.404 1.00 0.00 N ATOM 637 CA SER A 38 8.523 1.079 8.593 1.00 0.00 C ATOM 638 C SER A 38 7.906 0.901 7.209 1.00 0.00 C ATOM 639 O SER A 38 8.583 0.536 6.268 1.00 0.00 O ATOM 640 CB SER A 38 8.531 -0.283 9.305 1.00 0.00 C ATOM 641 OG SER A 38 7.174 -0.693 9.283 1.00 0.00 O ATOM 0 H SER A 38 6.851 2.342 8.977 1.00 0.00 H new ATOM 0 HA SER A 38 9.535 1.468 8.483 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.172 -0.998 8.790 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.905 -0.197 10.325 1.00 0.00 H new ATOM 0 HG SER A 38 7.089 -1.565 9.721 1.00 0.00 H new ATOM 647 N GLY A 39 6.630 1.164 7.111 1.00 0.00 N ATOM 648 CA GLY A 39 5.948 1.013 5.793 1.00 0.00 C ATOM 649 C GLY A 39 4.471 0.664 5.993 1.00 0.00 C ATOM 650 O GLY A 39 3.780 0.328 5.052 1.00 0.00 O ATOM 0 H GLY A 39 6.035 1.474 7.879 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.036 1.938 5.223 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.437 0.232 5.211 1.00 0.00 H new ATOM 654 N ARG A 40 4.021 0.757 7.224 1.00 0.00 N ATOM 655 CA ARG A 40 2.592 0.436 7.521 1.00 0.00 C ATOM 656 C ARG A 40 1.817 1.691 7.898 1.00 0.00 C ATOM 657 O ARG A 40 0.645 1.628 8.219 1.00 0.00 O ATOM 658 CB ARG A 40 2.560 -0.525 8.715 1.00 0.00 C ATOM 659 CG ARG A 40 3.157 0.180 9.935 1.00 0.00 C ATOM 660 CD ARG A 40 3.549 -0.865 10.980 1.00 0.00 C ATOM 661 NE ARG A 40 2.668 -2.055 10.824 1.00 0.00 N ATOM 662 CZ ARG A 40 2.989 -3.170 11.418 1.00 0.00 C ATOM 663 NH1 ARG A 40 3.171 -3.166 12.709 1.00 0.00 N ATOM 664 NH2 ARG A 40 3.116 -4.252 10.700 1.00 0.00 N ATOM 0 H ARG A 40 4.580 1.040 8.029 1.00 0.00 H new ATOM 0 HA ARG A 40 2.136 -0.005 6.635 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.536 -0.835 8.922 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.126 -1.428 8.487 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.030 0.763 9.642 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.434 0.879 10.356 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.594 -1.150 10.855 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.449 -0.451 11.983 1.00 0.00 H new ATOM 0 HE ARG A 40 1.821 -1.998 10.258 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.062 -2.300 13.237 1.00 0.00 H new ATOM 0 HH12 ARG A 40 3.423 -4.029 13.191 1.00 0.00 H new ATOM 0 HH21 ARG A 40 2.965 -4.216 9.692 1.00 0.00 H new ATOM 0 HH22 ARG A 40 3.367 -5.134 11.147 1.00 0.00 H new ATOM 678 N ALA A 41 2.480 2.809 7.850 1.00 0.00 N ATOM 679 CA ALA A 41 1.799 4.076 8.204 1.00 0.00 C ATOM 680 C ALA A 41 1.205 3.987 9.602 1.00 0.00 C ATOM 681 O ALA A 41 0.078 3.569 9.779 1.00 0.00 O ATOM 682 CB ALA A 41 0.670 4.337 7.193 1.00 0.00 C ATOM 0 H ALA A 41 3.460 2.898 7.582 1.00 0.00 H new ATOM 0 HA ALA A 41 2.525 4.889 8.180 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.163 5.268 7.446 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.090 4.414 6.190 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.045 3.515 7.225 1.00 0.00 H new ATOM 688 N GLN A 42 1.980 4.384 10.572 1.00 0.00 N ATOM 689 CA GLN A 42 1.492 4.336 11.963 1.00 0.00 C ATOM 690 C GLN A 42 0.802 5.648 12.277 1.00 0.00 C ATOM 691 O GLN A 42 1.190 6.662 11.759 1.00 0.00 O ATOM 692 CB GLN A 42 2.715 4.168 12.879 1.00 0.00 C ATOM 693 CG GLN A 42 2.486 2.979 13.816 1.00 0.00 C ATOM 694 CD GLN A 42 1.212 3.210 14.631 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.213 2.544 14.444 1.00 0.00 O ATOM 696 NE2 GLN A 42 1.205 4.140 15.545 1.00 0.00 N ATOM 0 H GLN A 42 2.929 4.738 10.454 1.00 0.00 H new ATOM 0 HA GLN A 42 0.792 3.513 12.109 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.612 4.007 12.281 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.877 5.077 13.459 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.399 2.059 13.239 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.340 2.858 14.483 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.040 4.702 15.707 1.00 0.00 H new ATOM 0 HE22 GLN A 42 0.364 4.305 16.098 1.00 0.00 H new ATOM 705 N CYS A 43 -0.220 5.630 13.099 1.00 0.00 N ATOM 706 CA CYS A 43 -0.885 6.928 13.390 1.00 0.00 C ATOM 707 C CYS A 43 -1.543 6.994 14.758 1.00 0.00 C ATOM 708 O CYS A 43 -1.708 5.999 15.436 1.00 0.00 O ATOM 709 CB CYS A 43 -1.964 7.151 12.318 1.00 0.00 C ATOM 710 SG CYS A 43 -1.501 6.845 10.594 1.00 0.00 S ATOM 0 H CYS A 43 -0.606 4.807 13.562 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.112 7.697 13.382 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.814 6.512 12.557 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.309 8.182 12.396 1.00 0.00 H new ATOM 715 N HIS A 44 -1.908 8.204 15.126 1.00 0.00 N ATOM 716 CA HIS A 44 -2.568 8.422 16.442 1.00 0.00 C ATOM 717 C HIS A 44 -3.400 9.701 16.411 1.00 0.00 C ATOM 718 O HIS A 44 -3.137 10.586 15.620 1.00 0.00 O ATOM 719 CB HIS A 44 -1.490 8.541 17.542 1.00 0.00 C ATOM 720 CG HIS A 44 -0.729 9.869 17.424 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.492 9.965 17.180 1.00 0.00 N ATOM 722 CD2 HIS A 44 -1.170 11.171 17.607 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.878 11.173 17.189 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.116 12.022 17.452 1.00 0.00 N ATOM 0 H HIS A 44 -1.774 9.046 14.566 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.223 7.577 16.654 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -1.958 8.472 18.524 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.791 7.709 17.463 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.184 11.464 17.835 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.897 11.480 17.004 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -0.094 13.040 17.519 1.00 0.00 H new ATOM 732 N SER A 45 -4.390 9.775 17.275 1.00 0.00 N ATOM 733 CA SER A 45 -5.253 10.993 17.307 1.00 0.00 C ATOM 734 C SER A 45 -5.015 11.810 18.577 1.00 0.00 C ATOM 735 O SER A 45 -5.441 11.431 19.651 1.00 0.00 O ATOM 736 CB SER A 45 -6.726 10.547 17.279 1.00 0.00 C ATOM 737 OG SER A 45 -7.354 11.354 18.264 1.00 0.00 O ATOM 0 H SER A 45 -4.632 9.050 17.951 1.00 0.00 H new ATOM 0 HA SER A 45 -5.010 11.615 16.445 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.170 10.701 16.296 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.825 9.487 17.511 1.00 0.00 H new ATOM 0 HG SER A 45 -7.077 11.057 19.156 1.00 0.00 H new ATOM 743 N VAL A 46 -4.328 12.917 18.419 1.00 0.00 N ATOM 744 CA VAL A 46 -4.038 13.795 19.587 1.00 0.00 C ATOM 745 C VAL A 46 -4.724 15.172 19.370 1.00 0.00 C ATOM 746 O VAL A 46 -4.290 15.929 18.531 1.00 0.00 O ATOM 747 CB VAL A 46 -2.510 14.011 19.650 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.210 15.263 20.477 1.00 0.00 C ATOM 749 CG2 VAL A 46 -1.859 12.799 20.324 1.00 0.00 C ATOM 0 H VAL A 46 -3.957 13.247 17.528 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.406 13.340 20.507 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.115 14.132 18.641 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.132 15.419 20.524 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.682 16.128 20.011 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.602 15.135 21.486 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.780 12.945 20.372 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.255 12.688 21.333 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.078 11.901 19.747 1.00 0.00 H new ATOM 759 N PRO A 47 -5.781 15.496 20.139 1.00 0.00 N ATOM 760 CA PRO A 47 -6.457 16.780 19.959 1.00 0.00 C ATOM 761 C PRO A 47 -5.517 17.955 20.143 1.00 0.00 C ATOM 762 O PRO A 47 -4.361 17.791 20.481 1.00 0.00 O ATOM 763 CB PRO A 47 -7.554 16.818 21.038 1.00 0.00 C ATOM 764 CG PRO A 47 -7.497 15.465 21.808 1.00 0.00 C ATOM 765 CD PRO A 47 -6.322 14.658 21.228 1.00 0.00 C ATOM 0 HA PRO A 47 -6.853 16.864 18.947 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.394 17.654 21.719 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.535 16.960 20.584 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.356 15.636 22.875 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.433 14.918 21.693 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.565 14.462 21.988 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.655 13.690 20.853 1.00 0.00 H new