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 28:sc= 0.512! USER MOD Single : A 12 GLN : amide:sc= -1.11 K(o=-1.1,f=-3.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 59:sc= 1.15 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-1.6!,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -0.203 X(o=-0.2,f=-0.051) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 46:sc= 0.184 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc=-0.00209 X(o=-0.0021,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -2.33! X(o=-2.3!,f=-2.2) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -2.52! C(o=-2.5!,f=-5.3!) USER MOD Single : A 44 HIS : no HD1:sc= -8.94! C(o=-8.9!,f=-9!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 52 N VAL A 4 9.744 0.958 2.161 1.00 0.00 N ATOM 53 CA VAL A 4 10.404 2.078 2.872 1.00 0.00 C ATOM 54 C VAL A 4 9.503 3.306 2.877 1.00 0.00 C ATOM 55 O VAL A 4 9.649 4.185 3.703 1.00 0.00 O ATOM 56 CB VAL A 4 11.708 2.424 2.132 1.00 0.00 C ATOM 57 CG1 VAL A 4 12.861 1.627 2.743 1.00 0.00 C ATOM 58 CG2 VAL A 4 11.565 2.049 0.655 1.00 0.00 C ATOM 0 HA VAL A 4 10.608 1.782 3.901 1.00 0.00 H new ATOM 0 HB VAL A 4 11.909 3.491 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.787 1.869 2.222 1.00 0.00 H new ATOM 0 HG12 VAL A 4 12.961 1.882 3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.658 0.561 2.646 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.487 2.293 0.127 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.369 0.980 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 4 10.737 2.607 0.216 1.00 0.00 H new ATOM 68 N ILE A 5 8.585 3.337 1.947 1.00 0.00 N ATOM 69 CA ILE A 5 7.659 4.487 1.865 1.00 0.00 C ATOM 70 C ILE A 5 6.313 4.161 2.510 1.00 0.00 C ATOM 71 O ILE A 5 6.145 3.118 3.112 1.00 0.00 O ATOM 72 CB ILE A 5 7.430 4.794 0.395 1.00 0.00 C ATOM 73 CG1 ILE A 5 7.222 3.498 -0.371 1.00 0.00 C ATOM 74 CG2 ILE A 5 8.678 5.502 -0.162 1.00 0.00 C ATOM 75 CD1 ILE A 5 6.217 3.737 -1.500 1.00 0.00 C ATOM 0 H ILE A 5 8.442 2.612 1.244 1.00 0.00 H new ATOM 0 HA ILE A 5 8.095 5.336 2.392 1.00 0.00 H new ATOM 0 HB ILE A 5 6.550 5.428 0.286 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.170 3.147 -0.780 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.856 2.720 0.299 1.00 0.00 H new ATOM 0 HG21 ILE A 5 8.527 5.728 -1.218 1.00 0.00 H new ATOM 0 HG22 ILE A 5 8.846 6.428 0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 5 9.545 4.851 -0.051 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.064 2.810 -2.053 1.00 0.00 H new ATOM 0 HD12 ILE A 5 5.268 4.069 -1.078 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.602 4.502 -2.174 1.00 0.00 H new ATOM 87 N CYS A 6 5.377 5.066 2.371 1.00 0.00 N ATOM 88 CA CYS A 6 4.036 4.836 2.964 1.00 0.00 C ATOM 89 C CYS A 6 2.961 5.488 2.102 1.00 0.00 C ATOM 90 O CYS A 6 2.918 6.691 1.977 1.00 0.00 O ATOM 91 CB CYS A 6 4.009 5.480 4.354 1.00 0.00 C ATOM 92 SG CYS A 6 4.169 4.383 5.783 1.00 0.00 S ATOM 0 H CYS A 6 5.488 5.949 1.873 1.00 0.00 H new ATOM 0 HA CYS A 6 3.843 3.765 3.026 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.814 6.214 4.401 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.072 6.028 4.453 1.00 0.00 H new ATOM 97 N ARG A 7 2.104 4.682 1.533 1.00 0.00 N ATOM 98 CA ARG A 7 1.030 5.242 0.675 1.00 0.00 C ATOM 99 C ARG A 7 -0.225 5.580 1.476 1.00 0.00 C ATOM 100 O ARG A 7 -0.858 4.709 2.037 1.00 0.00 O ATOM 101 CB ARG A 7 0.667 4.175 -0.361 1.00 0.00 C ATOM 102 CG ARG A 7 -0.286 4.773 -1.398 1.00 0.00 C ATOM 103 CD ARG A 7 -0.448 3.783 -2.557 1.00 0.00 C ATOM 104 NE ARG A 7 -1.317 4.394 -3.603 1.00 0.00 N ATOM 105 CZ ARG A 7 -1.916 3.621 -4.471 1.00 0.00 C ATOM 106 NH1 ARG A 7 -1.204 3.047 -5.402 1.00 0.00 N ATOM 107 NH2 ARG A 7 -3.207 3.453 -4.380 1.00 0.00 N ATOM 0 H ARG A 7 2.104 3.666 1.627 1.00 0.00 H new ATOM 0 HA ARG A 7 1.392 6.162 0.216 1.00 0.00 H new ATOM 0 HB2 ARG A 7 1.569 3.806 -0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 7 0.199 3.322 0.129 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -1.254 4.982 -0.943 1.00 0.00 H new ATOM 0 HG3 ARG A 7 0.105 5.722 -1.765 1.00 0.00 H new ATOM 0 HD2 ARG A 7 0.526 3.533 -2.977 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -0.889 2.853 -2.198 1.00 0.00 H new ATOM 0 HE ARG A 7 -1.443 5.405 -3.641 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.197 3.205 -5.444 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.654 2.441 -6.088 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -3.731 3.921 -3.641 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.692 2.854 -5.048 1.00 0.00 H new ATOM 121 N ASP A 8 -0.562 6.850 1.509 1.00 0.00 N ATOM 122 CA ASP A 8 -1.775 7.269 2.264 1.00 0.00 C ATOM 123 C ASP A 8 -2.962 7.426 1.317 1.00 0.00 C ATOM 124 O ASP A 8 -2.911 8.202 0.372 1.00 0.00 O ATOM 125 CB ASP A 8 -1.494 8.617 2.936 1.00 0.00 C ATOM 126 CG ASP A 8 -2.640 8.951 3.888 1.00 0.00 C ATOM 127 OD1 ASP A 8 -3.609 9.493 3.391 1.00 0.00 O ATOM 128 OD2 ASP A 8 -2.481 8.642 5.058 1.00 0.00 O ATOM 0 H ASP A 8 -0.051 7.603 1.049 1.00 0.00 H new ATOM 0 HA ASP A 8 -2.014 6.510 3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.552 8.575 3.482 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.391 9.398 2.183 1.00 0.00 H new ATOM 133 N GLU A 9 -4.016 6.694 1.595 1.00 0.00 N ATOM 134 CA GLU A 9 -5.220 6.770 0.733 1.00 0.00 C ATOM 135 C GLU A 9 -6.144 7.924 1.128 1.00 0.00 C ATOM 136 O GLU A 9 -7.158 8.143 0.493 1.00 0.00 O ATOM 137 CB GLU A 9 -5.988 5.455 0.890 1.00 0.00 C ATOM 138 CG GLU A 9 -6.528 5.356 2.318 1.00 0.00 C ATOM 139 CD GLU A 9 -7.019 3.932 2.573 1.00 0.00 C ATOM 140 OE1 GLU A 9 -7.530 3.358 1.625 1.00 0.00 O ATOM 141 OE2 GLU A 9 -6.855 3.497 3.700 1.00 0.00 O ATOM 0 H GLU A 9 -4.086 6.050 2.383 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.900 6.940 -0.295 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -6.809 5.412 0.174 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -5.334 4.610 0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.748 5.618 3.033 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.343 6.065 2.461 1.00 0.00 H new ATOM 148 N LYS A 10 -5.795 8.638 2.161 1.00 0.00 N ATOM 149 CA LYS A 10 -6.667 9.769 2.574 1.00 0.00 C ATOM 150 C LYS A 10 -6.345 10.989 1.738 1.00 0.00 C ATOM 151 O LYS A 10 -7.076 11.958 1.723 1.00 0.00 O ATOM 152 CB LYS A 10 -6.399 10.088 4.059 1.00 0.00 C ATOM 153 CG LYS A 10 -7.707 9.999 4.858 1.00 0.00 C ATOM 154 CD LYS A 10 -8.066 8.526 5.077 1.00 0.00 C ATOM 155 CE LYS A 10 -9.471 8.439 5.674 1.00 0.00 C ATOM 156 NZ LYS A 10 -10.498 8.519 4.597 1.00 0.00 N ATOM 0 H LYS A 10 -4.960 8.491 2.727 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.713 9.498 2.431 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.667 9.389 4.464 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.972 11.086 4.154 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.596 10.505 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.510 10.505 4.322 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.024 7.984 4.132 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -7.343 8.058 5.745 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.583 7.504 6.223 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.620 9.248 6.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.447 8.459 5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.400 9.422 4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.364 7.732 3.930 1.00 0.00 H new ATOM 170 N THR A 11 -5.246 10.910 1.055 1.00 0.00 N ATOM 171 CA THR A 11 -4.824 12.036 0.199 1.00 0.00 C ATOM 172 C THR A 11 -4.126 11.497 -1.034 1.00 0.00 C ATOM 173 O THR A 11 -3.854 12.222 -1.971 1.00 0.00 O ATOM 174 CB THR A 11 -3.845 12.922 0.976 1.00 0.00 C ATOM 175 OG1 THR A 11 -3.009 13.504 -0.004 1.00 0.00 O ATOM 176 CG2 THR A 11 -2.895 12.074 1.834 1.00 0.00 C ATOM 0 H THR A 11 -4.618 10.106 1.055 1.00 0.00 H new ATOM 0 HA THR A 11 -5.698 12.616 -0.095 1.00 0.00 H new ATOM 0 HB THR A 11 -4.401 13.622 1.600 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.499 13.578 -0.850 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.211 12.728 2.375 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.474 11.487 2.546 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.324 11.404 1.191 1.00 0.00 H new ATOM 184 N GLN A 12 -3.846 10.218 -1.009 1.00 0.00 N ATOM 185 CA GLN A 12 -3.168 9.598 -2.160 1.00 0.00 C ATOM 186 C GLN A 12 -1.769 10.144 -2.254 1.00 0.00 C ATOM 187 O GLN A 12 -1.215 10.277 -3.329 1.00 0.00 O ATOM 188 CB GLN A 12 -3.940 9.947 -3.445 1.00 0.00 C ATOM 189 CG GLN A 12 -4.031 8.697 -4.326 1.00 0.00 C ATOM 190 CD GLN A 12 -2.621 8.202 -4.658 1.00 0.00 C ATOM 191 OE1 GLN A 12 -2.177 7.184 -4.164 1.00 0.00 O ATOM 192 NE2 GLN A 12 -1.885 8.891 -5.488 1.00 0.00 N ATOM 0 H GLN A 12 -4.062 9.587 -0.237 1.00 0.00 H new ATOM 0 HA GLN A 12 -3.134 8.516 -2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.939 10.307 -3.198 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.435 10.750 -3.982 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -4.590 7.916 -3.811 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.573 8.925 -5.244 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.252 9.746 -5.906 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.943 8.574 -5.718 1.00 0.00 H new ATOM 201 N MET A 13 -1.221 10.448 -1.106 1.00 0.00 N ATOM 202 CA MET A 13 0.154 10.997 -1.063 1.00 0.00 C ATOM 203 C MET A 13 1.097 10.018 -0.396 1.00 0.00 C ATOM 204 O MET A 13 0.815 9.511 0.672 1.00 0.00 O ATOM 205 CB MET A 13 0.136 12.300 -0.246 1.00 0.00 C ATOM 206 CG MET A 13 1.518 12.958 -0.324 1.00 0.00 C ATOM 207 SD MET A 13 1.689 14.627 0.359 1.00 0.00 S ATOM 208 CE MET A 13 3.445 14.865 -0.026 1.00 0.00 C ATOM 0 H MET A 13 -1.673 10.337 -0.198 1.00 0.00 H new ATOM 0 HA MET A 13 0.497 11.181 -2.081 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.625 12.977 -0.634 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.123 12.090 0.792 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.229 12.310 0.189 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.816 12.991 -1.372 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.762 15.850 0.317 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.035 14.098 0.477 1.00 0.00 H new ATOM 0 HE3 MET A 13 3.595 14.790 -1.103 1.00 0.00 H new ATOM 218 N ILE A 14 2.202 9.769 -1.035 1.00 0.00 N ATOM 219 CA ILE A 14 3.175 8.827 -0.457 1.00 0.00 C ATOM 220 C ILE A 14 4.236 9.559 0.361 1.00 0.00 C ATOM 221 O ILE A 14 4.623 10.664 0.033 1.00 0.00 O ATOM 222 CB ILE A 14 3.844 8.088 -1.609 1.00 0.00 C ATOM 223 CG1 ILE A 14 2.770 7.580 -2.568 1.00 0.00 C ATOM 224 CG2 ILE A 14 4.616 6.886 -1.038 1.00 0.00 C ATOM 225 CD1 ILE A 14 3.377 6.549 -3.522 1.00 0.00 C ATOM 0 H ILE A 14 2.467 10.179 -1.930 1.00 0.00 H new ATOM 0 HA ILE A 14 2.660 8.136 0.210 1.00 0.00 H new ATOM 0 HB ILE A 14 4.524 8.755 -2.139 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.950 7.132 -2.007 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.352 8.412 -3.134 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.101 6.346 -1.851 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.371 7.239 -0.335 1.00 0.00 H new ATOM 0 HG23 ILE A 14 3.924 6.220 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 14 2.608 6.188 -4.205 1.00 0.00 H new ATOM 0 HD12 ILE A 14 4.182 7.011 -4.093 1.00 0.00 H new ATOM 0 HD13 ILE A 14 3.774 5.712 -2.948 1.00 0.00 H new ATOM 237 N TYR A 15 4.682 8.916 1.419 1.00 0.00 N ATOM 238 CA TYR A 15 5.719 9.535 2.290 1.00 0.00 C ATOM 239 C TYR A 15 6.902 8.583 2.481 1.00 0.00 C ATOM 240 O TYR A 15 6.817 7.416 2.159 1.00 0.00 O ATOM 241 CB TYR A 15 5.082 9.814 3.661 1.00 0.00 C ATOM 242 CG TYR A 15 3.865 10.726 3.477 1.00 0.00 C ATOM 243 CD1 TYR A 15 4.011 12.098 3.478 1.00 0.00 C ATOM 244 CD2 TYR A 15 2.604 10.188 3.301 1.00 0.00 C ATOM 245 CE1 TYR A 15 2.915 12.921 3.308 1.00 0.00 C ATOM 246 CE2 TYR A 15 1.509 11.011 3.131 1.00 0.00 C ATOM 247 CZ TYR A 15 1.656 12.383 3.133 1.00 0.00 C ATOM 248 OH TYR A 15 0.559 13.206 2.965 1.00 0.00 O ATOM 0 H TYR A 15 4.368 7.990 1.711 1.00 0.00 H new ATOM 0 HA TYR A 15 6.081 10.453 1.827 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.782 8.878 4.133 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.808 10.286 4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.991 12.532 3.613 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.475 9.116 3.296 1.00 0.00 H new ATOM 0 HE1 TYR A 15 3.044 13.993 3.312 1.00 0.00 H new ATOM 0 HE2 TYR A 15 0.529 10.578 2.995 1.00 0.00 H new ATOM 0 HH TYR A 15 0.691 13.770 2.174 1.00 0.00 H new ATOM 258 N GLN A 16 7.987 9.102 3.003 1.00 0.00 N ATOM 259 CA GLN A 16 9.177 8.243 3.218 1.00 0.00 C ATOM 260 C GLN A 16 9.109 7.531 4.564 1.00 0.00 C ATOM 261 O GLN A 16 8.125 7.617 5.271 1.00 0.00 O ATOM 262 CB GLN A 16 10.425 9.138 3.195 1.00 0.00 C ATOM 263 CG GLN A 16 10.515 9.847 1.842 1.00 0.00 C ATOM 264 CD GLN A 16 11.757 10.742 1.822 1.00 0.00 C ATOM 265 OE1 GLN A 16 12.849 10.316 2.148 1.00 0.00 O ATOM 266 NE2 GLN A 16 11.636 11.987 1.447 1.00 0.00 N ATOM 0 H GLN A 16 8.093 10.076 3.285 1.00 0.00 H new ATOM 0 HA GLN A 16 9.214 7.488 2.432 1.00 0.00 H new ATOM 0 HB2 GLN A 16 10.375 9.871 4.000 1.00 0.00 H new ATOM 0 HB3 GLN A 16 11.319 8.539 3.364 1.00 0.00 H new ATOM 0 HG2 GLN A 16 10.568 9.114 1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 16 9.619 10.444 1.671 1.00 0.00 H new ATOM 0 HE21 GLN A 16 10.723 12.351 1.172 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.454 12.596 1.429 1.00 0.00 H new ATOM 275 N GLN A 17 10.164 6.839 4.887 1.00 0.00 N ATOM 276 CA GLN A 17 10.204 6.103 6.179 1.00 0.00 C ATOM 277 C GLN A 17 10.327 7.059 7.369 1.00 0.00 C ATOM 278 O GLN A 17 10.983 8.080 7.284 1.00 0.00 O ATOM 279 CB GLN A 17 11.431 5.177 6.166 1.00 0.00 C ATOM 280 CG GLN A 17 11.149 3.956 7.044 1.00 0.00 C ATOM 281 CD GLN A 17 12.405 3.083 7.118 1.00 0.00 C ATOM 282 OE1 GLN A 17 13.539 3.561 6.681 1.00 0.00 O flip ATOM 283 NE2 GLN A 17 12.365 1.956 7.572 1.00 0.00 N flip ATOM 0 H GLN A 17 11.001 6.751 4.311 1.00 0.00 H new ATOM 0 HA GLN A 17 9.277 5.540 6.288 1.00 0.00 H new ATOM 0 HB2 GLN A 17 11.654 4.863 5.146 1.00 0.00 H new ATOM 0 HB3 GLN A 17 12.308 5.710 6.534 1.00 0.00 H new ATOM 0 HG2 GLN A 17 10.854 4.274 8.044 1.00 0.00 H new ATOM 0 HG3 GLN A 17 10.318 3.383 6.633 1.00 0.00 H new ATOM 0 HE21 GLN A 17 11.483 1.575 7.915 1.00 0.00 H new ATOM 0 HE22 GLN A 17 13.213 1.391 7.610 1.00 0.00 H new ATOM 292 N HIS A 18 9.687 6.706 8.461 1.00 0.00 N ATOM 293 CA HIS A 18 9.754 7.577 9.669 1.00 0.00 C ATOM 294 C HIS A 18 9.359 9.009 9.335 1.00 0.00 C ATOM 295 O HIS A 18 9.667 9.931 10.065 1.00 0.00 O ATOM 296 CB HIS A 18 11.197 7.557 10.206 1.00 0.00 C ATOM 297 CG HIS A 18 11.247 6.754 11.512 1.00 0.00 C ATOM 298 ND1 HIS A 18 11.993 7.013 12.480 1.00 0.00 N ATOM 299 CD2 HIS A 18 10.530 5.633 11.893 1.00 0.00 C ATOM 300 CE1 HIS A 18 11.832 6.187 13.429 1.00 0.00 C ATOM 301 NE2 HIS A 18 10.913 5.263 13.146 1.00 0.00 N ATOM 0 H HIS A 18 9.127 5.859 8.563 1.00 0.00 H new ATOM 0 HA HIS A 18 9.058 7.199 10.418 1.00 0.00 H new ATOM 0 HB2 HIS A 18 11.865 7.113 9.468 1.00 0.00 H new ATOM 0 HB3 HIS A 18 11.546 8.575 10.379 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.786 5.132 11.292 1.00 0.00 H new ATOM 0 HE1 HIS A 18 12.377 6.227 14.360 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.584 4.485 13.717 1.00 0.00 H new ATOM 309 N GLN A 19 8.671 9.170 8.240 1.00 0.00 N ATOM 310 CA GLN A 19 8.247 10.530 7.846 1.00 0.00 C ATOM 311 C GLN A 19 6.871 10.833 8.422 1.00 0.00 C ATOM 312 O GLN A 19 5.938 10.088 8.221 1.00 0.00 O ATOM 313 CB GLN A 19 8.181 10.594 6.314 1.00 0.00 C ATOM 314 CG GLN A 19 7.853 12.026 5.886 1.00 0.00 C ATOM 315 CD GLN A 19 8.928 12.522 4.916 1.00 0.00 C ATOM 316 OE1 GLN A 19 8.724 12.571 3.719 1.00 0.00 O ATOM 317 NE2 GLN A 19 10.084 12.898 5.390 1.00 0.00 N ATOM 0 H GLN A 19 8.388 8.421 7.608 1.00 0.00 H new ATOM 0 HA GLN A 19 8.959 11.262 8.227 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.132 10.281 5.883 1.00 0.00 H new ATOM 0 HB3 GLN A 19 7.421 9.907 5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.873 12.060 5.410 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.806 12.677 6.759 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.261 12.859 6.394 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.811 13.231 4.757 1.00 0.00 H new ATOM 326 N SER A 20 6.771 11.921 9.133 1.00 0.00 N ATOM 327 CA SER A 20 5.464 12.280 9.728 1.00 0.00 C ATOM 328 C SER A 20 4.647 13.207 8.838 1.00 0.00 C ATOM 329 O SER A 20 5.150 14.173 8.299 1.00 0.00 O ATOM 330 CB SER A 20 5.733 12.999 11.054 1.00 0.00 C ATOM 331 OG SER A 20 6.733 13.955 10.734 1.00 0.00 O ATOM 0 H SER A 20 7.534 12.570 9.324 1.00 0.00 H new ATOM 0 HA SER A 20 4.891 11.362 9.861 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.832 13.478 11.437 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.076 12.305 11.821 1.00 0.00 H new ATOM 0 HG SER A 20 6.492 14.414 9.902 1.00 0.00 H new ATOM 337 N TRP A 21 3.389 12.880 8.707 1.00 0.00 N ATOM 338 CA TRP A 21 2.488 13.708 7.870 1.00 0.00 C ATOM 339 C TRP A 21 1.076 13.675 8.464 1.00 0.00 C ATOM 340 O TRP A 21 0.491 12.623 8.629 1.00 0.00 O ATOM 341 CB TRP A 21 2.488 13.162 6.423 1.00 0.00 C ATOM 342 CG TRP A 21 1.600 11.919 6.305 1.00 0.00 C ATOM 343 CD1 TRP A 21 0.331 11.955 5.944 1.00 0.00 C ATOM 344 CD2 TRP A 21 2.009 10.679 6.464 1.00 0.00 C ATOM 345 NE1 TRP A 21 -0.022 10.659 5.881 1.00 0.00 N ATOM 346 CE2 TRP A 21 0.983 9.793 6.198 1.00 0.00 C ATOM 347 CE3 TRP A 21 3.248 10.186 6.831 1.00 0.00 C ATOM 348 CZ2 TRP A 21 1.177 8.448 6.292 1.00 0.00 C ATOM 349 CZ3 TRP A 21 3.447 8.822 6.927 1.00 0.00 C ATOM 350 CH2 TRP A 21 2.410 7.953 6.656 1.00 0.00 C ATOM 0 H TRP A 21 2.950 12.071 9.147 1.00 0.00 H new ATOM 0 HA TRP A 21 2.835 14.741 7.852 1.00 0.00 H new ATOM 0 HB2 TRP A 21 2.133 13.933 5.740 1.00 0.00 H new ATOM 0 HB3 TRP A 21 3.507 12.915 6.124 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -0.281 12.823 5.746 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.958 10.351 5.619 1.00 0.00 H new ATOM 0 HE3 TRP A 21 4.059 10.867 7.042 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 0.364 7.769 6.081 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 4.414 8.436 7.214 1.00 0.00 H new ATOM 0 HH2 TRP A 21 2.565 6.887 6.729 1.00 0.00 H new ATOM 361 N LEU A 22 0.561 14.839 8.772 1.00 0.00 N ATOM 362 CA LEU A 22 -0.804 14.921 9.364 1.00 0.00 C ATOM 363 C LEU A 22 -1.918 14.773 8.317 1.00 0.00 C ATOM 364 O LEU A 22 -1.747 15.095 7.162 1.00 0.00 O ATOM 365 CB LEU A 22 -0.952 16.316 10.026 1.00 0.00 C ATOM 366 CG LEU A 22 -0.162 16.399 11.360 1.00 0.00 C ATOM 367 CD1 LEU A 22 -0.945 15.693 12.475 1.00 0.00 C ATOM 368 CD2 LEU A 22 1.222 15.746 11.216 1.00 0.00 C ATOM 0 H LEU A 22 1.029 15.735 8.638 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.908 14.103 10.077 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.594 17.085 9.341 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.006 16.521 10.213 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.029 17.451 11.614 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.385 15.755 13.408 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.914 16.176 12.601 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.093 14.646 12.209 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.758 15.816 12.163 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.103 14.697 10.943 1.00 0.00 H new ATOM 0 HD23 LEU A 22 1.788 16.261 10.440 1.00 0.00 H new ATOM 380 N ARG A 23 -3.049 14.287 8.783 1.00 0.00 N ATOM 381 CA ARG A 23 -4.229 14.084 7.899 1.00 0.00 C ATOM 382 C ARG A 23 -5.430 14.879 8.495 1.00 0.00 C ATOM 383 O ARG A 23 -5.379 15.290 9.638 1.00 0.00 O ATOM 384 CB ARG A 23 -4.531 12.555 7.890 1.00 0.00 C ATOM 385 CG ARG A 23 -4.259 11.942 6.486 1.00 0.00 C ATOM 386 CD ARG A 23 -2.748 11.779 6.250 1.00 0.00 C ATOM 387 NE ARG A 23 -2.395 12.291 4.868 1.00 0.00 N ATOM 388 CZ ARG A 23 -2.677 13.538 4.521 1.00 0.00 C ATOM 389 NH1 ARG A 23 -1.855 14.499 4.841 1.00 0.00 N ATOM 390 NH2 ARG A 23 -3.776 13.769 3.860 1.00 0.00 N ATOM 0 H ARG A 23 -3.198 14.021 9.756 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.049 14.434 6.883 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -3.913 12.054 8.635 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.570 12.384 8.170 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.752 10.973 6.405 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -4.686 12.583 5.715 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.189 12.329 7.007 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.465 10.731 6.344 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.937 11.671 4.200 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -1.000 14.288 5.356 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.067 15.461 4.576 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -4.399 12.998 3.620 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.014 14.721 3.582 1.00 0.00 H new ATOM 404 N PRO A 24 -6.488 15.084 7.712 1.00 0.00 N ATOM 405 CA PRO A 24 -7.659 15.826 8.191 1.00 0.00 C ATOM 406 C PRO A 24 -8.191 15.281 9.513 1.00 0.00 C ATOM 407 O PRO A 24 -7.722 14.278 10.014 1.00 0.00 O ATOM 408 CB PRO A 24 -8.720 15.654 7.086 1.00 0.00 C ATOM 409 CG PRO A 24 -8.023 14.940 5.891 1.00 0.00 C ATOM 410 CD PRO A 24 -6.601 14.568 6.349 1.00 0.00 C ATOM 0 HA PRO A 24 -7.404 16.869 8.380 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.562 15.065 7.449 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.117 16.622 6.779 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.578 14.049 5.598 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -7.988 15.594 5.020 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -6.449 13.489 6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -5.849 15.012 5.697 1.00 0.00 H new ATOM 418 N VAL A 25 -9.168 15.964 10.049 1.00 0.00 N ATOM 419 CA VAL A 25 -9.758 15.527 11.331 1.00 0.00 C ATOM 420 C VAL A 25 -10.852 14.491 11.106 1.00 0.00 C ATOM 421 O VAL A 25 -11.489 14.474 10.070 1.00 0.00 O ATOM 422 CB VAL A 25 -10.371 16.769 12.016 1.00 0.00 C ATOM 423 CG1 VAL A 25 -9.566 18.016 11.628 1.00 0.00 C ATOM 424 CG2 VAL A 25 -11.822 16.957 11.554 1.00 0.00 C ATOM 0 H VAL A 25 -9.578 16.807 9.647 1.00 0.00 H new ATOM 0 HA VAL A 25 -8.984 15.073 11.950 1.00 0.00 H new ATOM 0 HB VAL A 25 -10.345 16.626 13.096 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -9.998 18.893 12.111 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -8.532 17.896 11.951 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.596 18.146 10.546 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -12.248 17.834 12.041 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -11.845 17.095 10.473 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -12.406 16.075 11.820 1.00 0.00 H new ATOM 434 N LEU A 26 -11.059 13.648 12.080 1.00 0.00 N ATOM 435 CA LEU A 26 -12.104 12.617 11.929 1.00 0.00 C ATOM 436 C LEU A 26 -13.454 13.271 11.672 1.00 0.00 C ATOM 437 O LEU A 26 -13.974 13.215 10.577 1.00 0.00 O ATOM 438 CB LEU A 26 -12.187 11.768 13.224 1.00 0.00 C ATOM 439 CG LEU A 26 -11.099 12.199 14.213 1.00 0.00 C ATOM 440 CD1 LEU A 26 -11.250 11.385 15.500 1.00 0.00 C ATOM 441 CD2 LEU A 26 -9.717 11.923 13.608 1.00 0.00 C ATOM 0 H LEU A 26 -10.551 13.634 12.964 1.00 0.00 H new ATOM 0 HA LEU A 26 -11.848 11.978 11.084 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.170 11.884 13.681 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.071 10.711 12.982 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.198 13.263 14.426 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -10.480 11.683 16.212 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.234 11.567 15.932 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.143 10.324 15.274 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.944 12.230 14.312 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.617 10.858 13.401 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -9.607 12.485 12.681 1.00 0.00 H new ATOM 453 N ARG A 27 -13.992 13.887 12.686 1.00 0.00 N ATOM 454 CA ARG A 27 -15.309 14.553 12.522 1.00 0.00 C ATOM 455 C ARG A 27 -15.416 15.774 13.426 1.00 0.00 C ATOM 456 O ARG A 27 -16.284 16.606 13.251 1.00 0.00 O ATOM 457 CB ARG A 27 -16.411 13.558 12.920 1.00 0.00 C ATOM 458 CG ARG A 27 -16.313 12.320 12.032 1.00 0.00 C ATOM 459 CD ARG A 27 -17.593 11.495 12.180 1.00 0.00 C ATOM 460 NE ARG A 27 -18.007 11.495 13.612 1.00 0.00 N ATOM 461 CZ ARG A 27 -18.379 10.376 14.169 1.00 0.00 C ATOM 462 NH1 ARG A 27 -19.637 10.036 14.125 1.00 0.00 N ATOM 463 NH2 ARG A 27 -17.478 9.633 14.754 1.00 0.00 N ATOM 0 H ARG A 27 -13.578 13.957 13.616 1.00 0.00 H new ATOM 0 HA ARG A 27 -15.416 14.870 11.485 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -16.304 13.278 13.968 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -17.392 14.021 12.812 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -16.173 12.614 10.992 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -15.446 11.723 12.314 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -18.385 11.914 11.559 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -17.425 10.474 11.837 1.00 0.00 H new ATOM 0 HE ARG A 27 -17.999 12.361 14.151 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -20.313 10.642 13.660 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -19.945 9.164 14.556 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -16.503 9.931 14.770 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -17.750 8.754 15.195 1.00 0.00 H new ATOM 477 N SER A 28 -14.528 15.860 14.377 1.00 0.00 N ATOM 478 CA SER A 28 -14.560 17.014 15.303 1.00 0.00 C ATOM 479 C SER A 28 -13.617 18.120 14.835 1.00 0.00 C ATOM 480 O SER A 28 -13.849 18.752 13.825 1.00 0.00 O ATOM 481 CB SER A 28 -14.106 16.523 16.685 1.00 0.00 C ATOM 482 OG SER A 28 -15.218 15.788 17.174 1.00 0.00 O ATOM 0 H SER A 28 -13.786 15.181 14.549 1.00 0.00 H new ATOM 0 HA SER A 28 -15.571 17.420 15.338 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.216 15.898 16.613 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.859 17.356 17.343 1.00 0.00 H new ATOM 0 HG SER A 28 -15.010 15.433 18.063 1.00 0.00 H new ATOM 488 N ASN A 29 -12.567 18.331 15.584 1.00 0.00 N ATOM 489 CA ASN A 29 -11.592 19.388 15.209 1.00 0.00 C ATOM 490 C ASN A 29 -10.172 18.945 15.537 1.00 0.00 C ATOM 491 O ASN A 29 -9.260 19.747 15.584 1.00 0.00 O ATOM 492 CB ASN A 29 -11.915 20.657 16.017 1.00 0.00 C ATOM 493 CG ASN A 29 -12.847 21.554 15.202 1.00 0.00 C ATOM 494 OD1 ASN A 29 -12.416 22.477 14.539 1.00 0.00 O ATOM 495 ND2 ASN A 29 -14.131 21.322 15.226 1.00 0.00 N ATOM 0 H ASN A 29 -12.346 17.817 16.437 1.00 0.00 H new ATOM 0 HA ASN A 29 -11.663 19.579 14.138 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -12.385 20.389 16.963 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -10.996 21.192 16.258 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -14.766 21.914 14.690 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -14.499 20.549 15.780 1.00 0.00 H new ATOM 502 N ARG A 30 -10.014 17.670 15.757 1.00 0.00 N ATOM 503 CA ARG A 30 -8.673 17.139 16.085 1.00 0.00 C ATOM 504 C ARG A 30 -7.824 16.995 14.835 1.00 0.00 C ATOM 505 O ARG A 30 -8.223 17.385 13.767 1.00 0.00 O ATOM 506 CB ARG A 30 -8.854 15.748 16.705 1.00 0.00 C ATOM 507 CG ARG A 30 -9.985 15.794 17.732 1.00 0.00 C ATOM 508 CD ARG A 30 -9.872 14.573 18.649 1.00 0.00 C ATOM 509 NE ARG A 30 -11.137 14.432 19.430 1.00 0.00 N ATOM 510 CZ ARG A 30 -11.127 13.773 20.561 1.00 0.00 C ATOM 511 NH1 ARG A 30 -11.289 12.479 20.540 1.00 0.00 N ATOM 512 NH2 ARG A 30 -10.960 14.434 21.674 1.00 0.00 N ATOM 0 H ARG A 30 -10.760 16.976 15.723 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.176 17.826 16.770 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.083 15.018 15.928 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.928 15.427 17.182 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.926 16.712 18.317 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -10.952 15.799 17.228 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.692 13.674 18.059 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.024 14.686 19.324 1.00 0.00 H new ATOM 0 HE ARG A 30 -12.003 14.846 19.085 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -11.421 11.996 19.651 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -11.284 11.950 21.412 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.840 15.447 21.653 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.949 13.938 22.565 1.00 0.00 H new ATOM 526 N VAL A 31 -6.660 16.439 15.008 1.00 0.00 N ATOM 527 CA VAL A 31 -5.742 16.243 13.850 1.00 0.00 C ATOM 528 C VAL A 31 -5.254 14.805 13.826 1.00 0.00 C ATOM 529 O VAL A 31 -4.855 14.272 14.843 1.00 0.00 O ATOM 530 CB VAL A 31 -4.533 17.181 14.022 1.00 0.00 C ATOM 531 CG1 VAL A 31 -4.909 18.581 13.529 1.00 0.00 C ATOM 532 CG2 VAL A 31 -4.159 17.258 15.501 1.00 0.00 C ATOM 0 H VAL A 31 -6.302 16.110 15.904 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.265 16.463 12.919 1.00 0.00 H new ATOM 0 HB VAL A 31 -3.689 16.799 13.448 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.057 19.250 13.648 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -5.188 18.533 12.476 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -5.750 18.958 14.111 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.303 17.921 15.626 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.004 17.645 16.070 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.902 16.263 15.864 1.00 0.00 H new ATOM 542 N GLU A 32 -5.291 14.188 12.671 1.00 0.00 N ATOM 543 CA GLU A 32 -4.829 12.789 12.602 1.00 0.00 C ATOM 544 C GLU A 32 -3.350 12.734 12.302 1.00 0.00 C ATOM 545 O GLU A 32 -2.902 13.190 11.274 1.00 0.00 O ATOM 546 CB GLU A 32 -5.588 12.073 11.482 1.00 0.00 C ATOM 547 CG GLU A 32 -5.475 10.561 11.682 1.00 0.00 C ATOM 548 CD GLU A 32 -6.297 9.849 10.606 1.00 0.00 C ATOM 549 OE1 GLU A 32 -7.261 10.458 10.171 1.00 0.00 O ATOM 550 OE2 GLU A 32 -5.915 8.738 10.280 1.00 0.00 O ATOM 0 H GLU A 32 -5.617 14.593 11.793 1.00 0.00 H new ATOM 0 HA GLU A 32 -5.014 12.306 13.562 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -6.635 12.375 11.486 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.179 12.355 10.512 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.432 10.251 11.624 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -5.835 10.285 12.673 1.00 0.00 H new ATOM 557 N TYR A 33 -2.621 12.173 13.202 1.00 0.00 N ATOM 558 CA TYR A 33 -1.177 12.072 13.002 1.00 0.00 C ATOM 559 C TYR A 33 -0.880 10.802 12.272 1.00 0.00 C ATOM 560 O TYR A 33 -1.375 9.769 12.640 1.00 0.00 O ATOM 561 CB TYR A 33 -0.520 12.009 14.379 1.00 0.00 C ATOM 562 CG TYR A 33 0.892 12.582 14.308 1.00 0.00 C ATOM 563 CD1 TYR A 33 1.912 11.862 13.723 1.00 0.00 C ATOM 564 CD2 TYR A 33 1.171 13.819 14.848 1.00 0.00 C ATOM 565 CE1 TYR A 33 3.191 12.371 13.680 1.00 0.00 C ATOM 566 CE2 TYR A 33 2.448 14.329 14.806 1.00 0.00 C ATOM 567 CZ TYR A 33 3.470 13.610 14.221 1.00 0.00 C ATOM 568 OH TYR A 33 4.752 14.120 14.181 1.00 0.00 O ATOM 0 H TYR A 33 -2.970 11.777 14.075 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.805 12.923 12.432 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.114 12.570 15.101 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.486 10.977 14.728 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.707 10.892 13.295 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.380 14.393 15.308 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.981 11.797 13.220 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.652 15.299 15.234 1.00 0.00 H new ATOM 0 HH TYR A 33 4.766 15.003 14.607 1.00 0.00 H new ATOM 578 N CYS A 34 -0.089 10.889 11.241 1.00 0.00 N ATOM 579 CA CYS A 34 0.234 9.665 10.488 1.00 0.00 C ATOM 580 C CYS A 34 1.690 9.650 10.049 1.00 0.00 C ATOM 581 O CYS A 34 2.106 10.447 9.231 1.00 0.00 O ATOM 582 CB CYS A 34 -0.677 9.603 9.259 1.00 0.00 C ATOM 583 SG CYS A 34 -2.257 8.737 9.460 1.00 0.00 S ATOM 0 H CYS A 34 0.340 11.748 10.896 1.00 0.00 H new ATOM 0 HA CYS A 34 0.075 8.799 11.131 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.887 10.624 8.939 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.126 9.122 8.451 1.00 0.00 H new ATOM 588 N TRP A 35 2.436 8.727 10.612 1.00 0.00 N ATOM 589 CA TRP A 35 3.875 8.613 10.263 1.00 0.00 C ATOM 590 C TRP A 35 4.227 7.176 9.916 1.00 0.00 C ATOM 591 O TRP A 35 3.620 6.254 10.409 1.00 0.00 O ATOM 592 CB TRP A 35 4.711 9.041 11.477 1.00 0.00 C ATOM 593 CG TRP A 35 5.127 7.796 12.271 1.00 0.00 C ATOM 594 CD1 TRP A 35 6.206 7.093 11.997 1.00 0.00 C ATOM 595 CD2 TRP A 35 4.494 7.311 13.321 1.00 0.00 C ATOM 596 NE1 TRP A 35 6.223 6.142 12.938 1.00 0.00 N ATOM 597 CE2 TRP A 35 5.165 6.207 13.827 1.00 0.00 C ATOM 598 CE3 TRP A 35 3.323 7.734 13.935 1.00 0.00 C ATOM 599 CZ2 TRP A 35 4.676 5.543 14.934 1.00 0.00 C ATOM 600 CZ3 TRP A 35 2.839 7.065 15.042 1.00 0.00 C ATOM 601 CH2 TRP A 35 3.515 5.971 15.539 1.00 0.00 C ATOM 0 H TRP A 35 2.103 8.050 11.298 1.00 0.00 H new ATOM 0 HA TRP A 35 4.083 9.249 9.403 1.00 0.00 H new ATOM 0 HB2 TRP A 35 5.594 9.589 11.150 1.00 0.00 H new ATOM 0 HB3 TRP A 35 4.134 9.715 12.111 1.00 0.00 H new ATOM 0 HD1 TRP A 35 6.914 7.248 11.197 1.00 0.00 H new ATOM 0 HE1 TRP A 35 6.952 5.431 12.995 1.00 0.00 H new ATOM 0 HE3 TRP A 35 2.789 8.588 13.546 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 5.204 4.687 15.326 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 1.930 7.399 15.519 1.00 0.00 H new ATOM 0 HH2 TRP A 35 3.134 5.449 16.404 1.00 0.00 H new ATOM 612 N CYS A 36 5.213 7.015 9.084 1.00 0.00 N ATOM 613 CA CYS A 36 5.625 5.641 8.688 1.00 0.00 C ATOM 614 C CYS A 36 6.562 5.009 9.708 1.00 0.00 C ATOM 615 O CYS A 36 7.678 5.438 9.872 1.00 0.00 O ATOM 616 CB CYS A 36 6.366 5.739 7.356 1.00 0.00 C ATOM 617 SG CYS A 36 6.149 4.382 6.181 1.00 0.00 S ATOM 0 H CYS A 36 5.751 7.771 8.661 1.00 0.00 H new ATOM 0 HA CYS A 36 4.732 5.020 8.619 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.056 6.662 6.866 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.431 5.833 7.569 1.00 0.00 H new ATOM 622 N ASN A 37 6.097 3.984 10.367 1.00 0.00 N ATOM 623 CA ASN A 37 6.963 3.328 11.372 1.00 0.00 C ATOM 624 C ASN A 37 7.881 2.302 10.708 1.00 0.00 C ATOM 625 O ASN A 37 8.867 1.888 11.283 1.00 0.00 O ATOM 626 CB ASN A 37 6.070 2.610 12.392 1.00 0.00 C ATOM 627 CG ASN A 37 6.804 1.380 12.923 1.00 0.00 C ATOM 628 OD1 ASN A 37 6.332 0.266 12.815 1.00 0.00 O ATOM 629 ND2 ASN A 37 7.962 1.536 13.505 1.00 0.00 N ATOM 0 H ASN A 37 5.167 3.580 10.252 1.00 0.00 H new ATOM 0 HA ASN A 37 7.579 4.084 11.859 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.821 3.283 13.213 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.130 2.315 11.926 1.00 0.00 H new ATOM 0 HD21 ASN A 37 8.465 0.725 13.866 1.00 0.00 H new ATOM 0 HD22 ASN A 37 8.364 2.469 13.599 1.00 0.00 H new ATOM 636 N SER A 38 7.541 1.912 9.505 1.00 0.00 N ATOM 637 CA SER A 38 8.385 0.915 8.796 1.00 0.00 C ATOM 638 C SER A 38 7.897 0.701 7.367 1.00 0.00 C ATOM 639 O SER A 38 8.610 0.169 6.538 1.00 0.00 O ATOM 640 CB SER A 38 8.300 -0.422 9.552 1.00 0.00 C ATOM 641 OG SER A 38 9.654 -0.784 9.770 1.00 0.00 O ATOM 0 H SER A 38 6.723 2.240 8.991 1.00 0.00 H new ATOM 0 HA SER A 38 9.410 1.283 8.762 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.760 -0.314 10.493 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.775 -1.177 8.968 1.00 0.00 H new ATOM 0 HG SER A 38 9.691 -1.635 10.254 1.00 0.00 H new ATOM 647 N GLY A 39 6.688 1.121 7.104 1.00 0.00 N ATOM 648 CA GLY A 39 6.127 0.952 5.730 1.00 0.00 C ATOM 649 C GLY A 39 4.656 0.543 5.812 1.00 0.00 C ATOM 650 O GLY A 39 4.114 -0.017 4.878 1.00 0.00 O ATOM 0 H GLY A 39 6.067 1.571 7.776 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.223 1.883 5.172 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.694 0.195 5.188 1.00 0.00 H new ATOM 654 N ARG A 40 4.048 0.837 6.934 1.00 0.00 N ATOM 655 CA ARG A 40 2.613 0.484 7.123 1.00 0.00 C ATOM 656 C ARG A 40 1.800 1.729 7.447 1.00 0.00 C ATOM 657 O ARG A 40 0.587 1.691 7.497 1.00 0.00 O ATOM 658 CB ARG A 40 2.516 -0.480 8.314 1.00 0.00 C ATOM 659 CG ARG A 40 2.952 0.259 9.583 1.00 0.00 C ATOM 660 CD ARG A 40 3.678 -0.716 10.514 1.00 0.00 C ATOM 661 NE ARG A 40 2.800 -1.893 10.767 1.00 0.00 N ATOM 662 CZ ARG A 40 3.201 -2.823 11.589 1.00 0.00 C ATOM 663 NH1 ARG A 40 4.097 -2.525 12.491 1.00 0.00 N ATOM 664 NH2 ARG A 40 2.696 -4.021 11.482 1.00 0.00 N ATOM 0 H ARG A 40 4.486 1.307 7.726 1.00 0.00 H new ATOM 0 HA ARG A 40 2.226 0.032 6.210 1.00 0.00 H new ATOM 0 HB2 ARG A 40 1.495 -0.845 8.422 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.150 -1.351 8.148 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.608 1.091 9.326 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.083 0.682 10.087 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.617 -1.037 10.064 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.927 -0.224 11.454 1.00 0.00 H new ATOM 0 HE ARG A 40 1.895 -1.971 10.302 1.00 0.00 H new ATOM 0 HH11 ARG A 40 4.471 -1.578 12.544 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.422 -3.239 13.142 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.999 -4.218 10.764 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.998 -4.760 12.116 1.00 0.00 H new ATOM 678 N ALA A 41 2.491 2.812 7.663 1.00 0.00 N ATOM 679 CA ALA A 41 1.795 4.079 7.989 1.00 0.00 C ATOM 680 C ALA A 41 1.145 3.994 9.362 1.00 0.00 C ATOM 681 O ALA A 41 0.018 3.561 9.502 1.00 0.00 O ATOM 682 CB ALA A 41 0.714 4.359 6.925 1.00 0.00 C ATOM 0 H ALA A 41 3.509 2.871 7.627 1.00 0.00 H new ATOM 0 HA ALA A 41 2.525 4.888 7.997 1.00 0.00 H new ATOM 0 HB1 ALA A 41 0.201 5.291 7.164 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.182 4.443 5.944 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.006 3.541 6.914 1.00 0.00 H new ATOM 688 N GLN A 42 1.877 4.404 10.355 1.00 0.00 N ATOM 689 CA GLN A 42 1.335 4.363 11.724 1.00 0.00 C ATOM 690 C GLN A 42 0.605 5.659 11.989 1.00 0.00 C ATOM 691 O GLN A 42 0.974 6.680 11.453 1.00 0.00 O ATOM 692 CB GLN A 42 2.520 4.235 12.697 1.00 0.00 C ATOM 693 CG GLN A 42 2.217 3.145 13.724 1.00 0.00 C ATOM 694 CD GLN A 42 1.015 3.570 14.571 1.00 0.00 C ATOM 695 OE1 GLN A 42 0.774 4.742 14.783 1.00 0.00 O ATOM 696 NE2 GLN A 42 0.237 2.651 15.076 1.00 0.00 N ATOM 0 H GLN A 42 2.827 4.765 10.272 1.00 0.00 H new ATOM 0 HA GLN A 42 0.650 3.524 11.851 1.00 0.00 H new ATOM 0 HB2 GLN A 42 3.430 3.991 12.149 1.00 0.00 H new ATOM 0 HB3 GLN A 42 2.696 5.186 13.200 1.00 0.00 H new ATOM 0 HG2 GLN A 42 2.006 2.202 13.219 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.085 2.978 14.362 1.00 0.00 H new ATOM 0 HE21 GLN A 42 0.433 1.665 14.902 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -0.567 2.919 15.644 1.00 0.00 H new ATOM 705 N CYS A 43 -0.424 5.621 12.797 1.00 0.00 N ATOM 706 CA CYS A 43 -1.145 6.888 13.055 1.00 0.00 C ATOM 707 C CYS A 43 -1.779 6.952 14.427 1.00 0.00 C ATOM 708 O CYS A 43 -1.981 5.953 15.088 1.00 0.00 O ATOM 709 CB CYS A 43 -2.249 7.032 11.986 1.00 0.00 C ATOM 710 SG CYS A 43 -1.743 6.941 10.245 1.00 0.00 S ATOM 0 H CYS A 43 -0.782 4.793 13.272 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.417 7.698 13.010 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.992 6.254 12.162 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.747 7.989 12.143 1.00 0.00 H new ATOM 715 N HIS A 44 -2.079 8.163 14.820 1.00 0.00 N ATOM 716 CA HIS A 44 -2.707 8.390 16.142 1.00 0.00 C ATOM 717 C HIS A 44 -3.488 9.697 16.121 1.00 0.00 C ATOM 718 O HIS A 44 -3.270 10.523 15.260 1.00 0.00 O ATOM 719 CB HIS A 44 -1.604 8.449 17.225 1.00 0.00 C ATOM 720 CG HIS A 44 -0.758 9.728 17.092 1.00 0.00 C ATOM 721 ND1 HIS A 44 0.470 9.743 16.861 1.00 0.00 N ATOM 722 CD2 HIS A 44 -1.117 11.056 17.254 1.00 0.00 C ATOM 723 CE1 HIS A 44 0.932 10.924 16.862 1.00 0.00 C ATOM 724 NE2 HIS A 44 -0.009 11.836 17.104 1.00 0.00 N ATOM 0 H HIS A 44 -1.912 9.007 14.272 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.393 7.574 16.369 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.060 8.413 18.214 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.960 7.574 17.139 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -2.113 11.415 17.465 1.00 0.00 H new ATOM 0 HE1 HIS A 44 1.970 11.164 16.687 1.00 0.00 H new ATOM 0 HE2 HIS A 44 0.077 12.851 17.162 1.00 0.00 H new ATOM 732 N SER A 45 -4.383 9.863 17.069 1.00 0.00 N ATOM 733 CA SER A 45 -5.190 11.124 17.107 1.00 0.00 C ATOM 734 C SER A 45 -4.916 11.945 18.360 1.00 0.00 C ATOM 735 O SER A 45 -5.204 11.518 19.463 1.00 0.00 O ATOM 736 CB SER A 45 -6.676 10.736 17.094 1.00 0.00 C ATOM 737 OG SER A 45 -7.361 11.975 16.978 1.00 0.00 O ATOM 0 H SER A 45 -4.587 9.190 17.807 1.00 0.00 H new ATOM 0 HA SER A 45 -4.918 11.732 16.244 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.907 10.074 16.259 1.00 0.00 H new ATOM 0 HB3 SER A 45 -6.958 10.210 18.006 1.00 0.00 H new ATOM 0 HG SER A 45 -8.328 11.814 16.961 1.00 0.00 H new ATOM 743 N VAL A 46 -4.364 13.118 18.155 1.00 0.00 N ATOM 744 CA VAL A 46 -4.051 14.013 19.300 1.00 0.00 C ATOM 745 C VAL A 46 -4.839 15.349 19.142 1.00 0.00 C ATOM 746 O VAL A 46 -4.521 16.137 18.273 1.00 0.00 O ATOM 747 CB VAL A 46 -2.538 14.323 19.269 1.00 0.00 C ATOM 748 CG1 VAL A 46 -2.172 15.008 17.940 1.00 0.00 C ATOM 749 CG2 VAL A 46 -2.194 15.252 20.442 1.00 0.00 C ATOM 0 H VAL A 46 -4.118 13.490 17.238 1.00 0.00 H new ATOM 0 HA VAL A 46 -4.328 13.533 20.239 1.00 0.00 H new ATOM 0 HB VAL A 46 -1.973 13.395 19.356 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.104 15.224 17.924 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.421 14.347 17.110 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -2.732 15.938 17.844 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.127 15.476 20.428 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -2.761 16.179 20.351 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -2.449 14.762 21.381 1.00 0.00 H new ATOM 759 N PRO A 47 -5.865 15.596 19.982 1.00 0.00 N ATOM 760 CA PRO A 47 -6.636 16.836 19.870 1.00 0.00 C ATOM 761 C PRO A 47 -5.777 18.068 20.121 1.00 0.00 C ATOM 762 O PRO A 47 -4.610 17.963 20.443 1.00 0.00 O ATOM 763 CB PRO A 47 -7.722 16.739 20.958 1.00 0.00 C ATOM 764 CG PRO A 47 -7.522 15.384 21.700 1.00 0.00 C ATOM 765 CD PRO A 47 -6.302 14.693 21.069 1.00 0.00 C ATOM 0 HA PRO A 47 -7.045 16.943 18.865 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.642 17.573 21.655 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -8.716 16.789 20.513 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -7.362 15.549 22.765 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -8.410 14.759 21.605 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.509 14.547 21.802 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.564 13.708 20.682 1.00 0.00 H new