USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ 135:sc= 0.561 (180deg=0.012) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.253 USER MOD Single : A 4 ASN : amide:sc= 0.133 K(o=0.13,f=-1.8!) USER MOD Single : A 6 LYS NZ :NH3+ -161:sc= -0.0411 (180deg=-0.622) USER MOD Single : A 8 THR OG1 : rot -31:sc= 0.134 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.135 K(o=-0.14,f=-2.4!) USER MOD Single : A 24 SER OG : rot 180:sc= 0.00603 USER MOD Single : A 28 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0353) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 171:sc= 0.0045 (180deg=0.00153) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= -0.0732 X(o=-0.073,f=0.0051) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.009 -1.562 7.359 1.00 0.00 N ATOM 2 CA THR A 1 2.674 -1.375 6.722 1.00 0.00 C ATOM 3 C THR A 1 2.615 -0.002 6.052 1.00 0.00 C ATOM 4 O THR A 1 3.375 0.890 6.373 1.00 0.00 O ATOM 5 CB THR A 1 1.582 -1.469 7.789 1.00 0.00 C ATOM 6 OG1 THR A 1 2.084 -2.169 8.918 1.00 0.00 O ATOM 7 CG2 THR A 1 0.373 -2.215 7.219 1.00 0.00 C ATOM 0 H1 THR A 1 3.886 -1.959 8.312 1.00 0.00 H new ATOM 0 H2 THR A 1 4.580 -2.214 6.784 1.00 0.00 H new ATOM 0 H3 THR A 1 4.493 -0.644 7.426 1.00 0.00 H new ATOM 0 HA THR A 1 2.518 -2.151 5.973 1.00 0.00 H new ATOM 0 HB THR A 1 1.279 -0.466 8.089 1.00 0.00 H new ATOM 0 HG1 THR A 1 1.386 -2.228 9.603 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.405 -2.282 7.980 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.012 -1.676 6.353 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.673 -3.219 6.918 1.00 0.00 H new ATOM 17 N ILE A 2 1.716 0.175 5.122 1.00 0.00 N ATOM 18 CA ILE A 2 1.609 1.491 4.431 1.00 0.00 C ATOM 19 C ILE A 2 0.653 2.400 5.206 1.00 0.00 C ATOM 20 O ILE A 2 0.966 3.537 5.496 1.00 0.00 O ATOM 21 CB ILE A 2 1.080 1.278 3.012 1.00 0.00 C ATOM 22 CG1 ILE A 2 2.114 0.500 2.195 1.00 0.00 C ATOM 23 CG2 ILE A 2 0.826 2.634 2.352 1.00 0.00 C ATOM 24 CD1 ILE A 2 1.490 0.054 0.871 1.00 0.00 C ATOM 0 H ILE A 2 1.052 -0.534 4.811 1.00 0.00 H new ATOM 0 HA ILE A 2 2.592 1.959 4.385 1.00 0.00 H new ATOM 0 HB ILE A 2 0.148 0.714 3.053 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.987 1.124 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.459 -0.368 2.757 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.449 2.482 1.341 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.090 3.190 2.934 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.757 3.199 2.311 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.227 -0.500 0.290 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.630 -0.586 1.071 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.167 0.930 0.308 1.00 0.00 H new ATOM 36 N ILE A 3 -0.508 1.911 5.551 1.00 0.00 N ATOM 37 CA ILE A 3 -1.468 2.750 6.309 1.00 0.00 C ATOM 38 C ILE A 3 -1.490 2.278 7.768 1.00 0.00 C ATOM 39 O ILE A 3 -1.201 1.137 8.068 1.00 0.00 O ATOM 40 CB ILE A 3 -2.876 2.664 5.663 1.00 0.00 C ATOM 41 CG1 ILE A 3 -3.961 2.402 6.714 1.00 0.00 C ATOM 42 CG2 ILE A 3 -2.920 1.536 4.630 1.00 0.00 C ATOM 43 CD1 ILE A 3 -5.309 2.903 6.191 1.00 0.00 C ATOM 0 H ILE A 3 -0.829 0.966 5.339 1.00 0.00 H new ATOM 0 HA ILE A 3 -1.159 3.795 6.282 1.00 0.00 H new ATOM 0 HB ILE A 3 -3.068 3.623 5.183 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -4.018 1.336 6.935 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.709 2.908 7.646 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.914 1.488 4.186 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.183 1.728 3.850 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.694 0.587 5.117 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -6.081 2.717 6.938 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.247 3.973 5.992 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.561 2.376 5.270 1.00 0.00 H new ATOM 55 N ASN A 4 -1.834 3.151 8.672 1.00 0.00 N ATOM 56 CA ASN A 4 -1.881 2.757 10.108 1.00 0.00 C ATOM 57 C ASN A 4 -3.338 2.745 10.573 1.00 0.00 C ATOM 58 O ASN A 4 -3.804 3.668 11.212 1.00 0.00 O ATOM 59 CB ASN A 4 -1.081 3.759 10.946 1.00 0.00 C ATOM 60 CG ASN A 4 -1.161 5.147 10.307 1.00 0.00 C ATOM 61 OD1 ASN A 4 -2.222 5.584 9.907 1.00 0.00 O ATOM 62 ND2 ASN A 4 -0.076 5.864 10.196 1.00 0.00 N ATOM 0 H ASN A 4 -2.085 4.121 8.479 1.00 0.00 H new ATOM 0 HA ASN A 4 -1.447 1.765 10.231 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.474 3.793 11.962 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.041 3.440 11.017 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.119 6.791 9.773 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.814 5.497 10.532 1.00 0.00 H new ATOM 69 N VAL A 5 -4.065 1.709 10.251 1.00 0.00 N ATOM 70 CA VAL A 5 -5.493 1.644 10.666 1.00 0.00 C ATOM 71 C VAL A 5 -5.967 0.189 10.662 1.00 0.00 C ATOM 72 O VAL A 5 -5.469 -0.634 9.920 1.00 0.00 O ATOM 73 CB VAL A 5 -6.337 2.452 9.679 1.00 0.00 C ATOM 74 CG1 VAL A 5 -7.821 2.267 10.005 1.00 0.00 C ATOM 75 CG2 VAL A 5 -5.972 3.934 9.790 1.00 0.00 C ATOM 0 H VAL A 5 -3.730 0.906 9.719 1.00 0.00 H new ATOM 0 HA VAL A 5 -5.599 2.055 11.670 1.00 0.00 H new ATOM 0 HB VAL A 5 -6.142 2.104 8.665 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.423 2.843 9.302 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.082 1.212 9.927 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -8.017 2.615 11.019 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.573 4.510 9.087 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.167 4.282 10.804 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -4.915 4.067 9.558 1.00 0.00 H new ATOM 85 N LYS A 6 -6.936 -0.132 11.477 1.00 0.00 N ATOM 86 CA LYS A 6 -7.452 -1.529 11.512 1.00 0.00 C ATOM 87 C LYS A 6 -8.621 -1.647 10.534 1.00 0.00 C ATOM 88 O LYS A 6 -9.180 -0.657 10.104 1.00 0.00 O ATOM 89 CB LYS A 6 -7.914 -1.862 12.930 1.00 0.00 C ATOM 90 CG LYS A 6 -8.707 -3.168 12.920 1.00 0.00 C ATOM 91 CD LYS A 6 -9.088 -3.535 14.355 1.00 0.00 C ATOM 92 CE LYS A 6 -9.543 -4.996 14.410 1.00 0.00 C ATOM 93 NZ LYS A 6 -10.402 -5.294 13.229 1.00 0.00 N ATOM 0 H LYS A 6 -7.392 0.515 12.120 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.667 -2.229 11.224 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.052 -1.954 13.591 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.532 -1.053 13.321 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.603 -3.059 12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.113 -3.965 12.473 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.236 -3.384 15.018 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.886 -2.882 14.708 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.677 -5.658 14.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.096 -5.181 15.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.964 -6.149 13.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.040 -4.492 13.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.802 -5.449 12.394 1.00 0.00 H new ATOM 107 N CYS A 7 -8.981 -2.841 10.150 1.00 0.00 N ATOM 108 CA CYS A 7 -10.097 -2.995 9.171 1.00 0.00 C ATOM 109 C CYS A 7 -10.750 -4.365 9.286 1.00 0.00 C ATOM 110 O CYS A 7 -10.153 -5.328 9.724 1.00 0.00 O ATOM 111 CB CYS A 7 -9.526 -2.893 7.762 1.00 0.00 C ATOM 112 SG CYS A 7 -8.003 -3.866 7.702 1.00 0.00 S ATOM 0 H CYS A 7 -8.555 -3.711 10.468 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.834 -2.219 9.376 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -10.245 -3.265 7.032 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.323 -1.853 7.508 1.00 0.00 H new ATOM 117 N THR A 8 -11.956 -4.457 8.819 1.00 0.00 N ATOM 118 CA THR A 8 -12.663 -5.759 8.803 1.00 0.00 C ATOM 119 C THR A 8 -12.850 -6.150 7.333 1.00 0.00 C ATOM 120 O THR A 8 -13.223 -7.260 7.008 1.00 0.00 O ATOM 121 CB THR A 8 -14.027 -5.624 9.482 1.00 0.00 C ATOM 122 OG1 THR A 8 -14.679 -6.887 9.485 1.00 0.00 O ATOM 123 CG2 THR A 8 -14.879 -4.611 8.717 1.00 0.00 C ATOM 0 H THR A 8 -12.490 -3.674 8.442 1.00 0.00 H new ATOM 0 HA THR A 8 -12.092 -6.517 9.340 1.00 0.00 H new ATOM 0 HB THR A 8 -13.892 -5.282 10.508 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.413 -7.394 8.690 1.00 0.00 H new ATOM 0 HG21 THR A 8 -15.851 -4.514 9.200 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.378 -3.643 8.713 1.00 0.00 H new ATOM 0 HG23 THR A 8 -15.016 -4.952 7.691 1.00 0.00 H new ATOM 131 N SER A 9 -12.581 -5.224 6.444 1.00 0.00 N ATOM 132 CA SER A 9 -12.721 -5.491 4.985 1.00 0.00 C ATOM 133 C SER A 9 -12.059 -4.338 4.223 1.00 0.00 C ATOM 134 O SER A 9 -12.203 -3.194 4.604 1.00 0.00 O ATOM 135 CB SER A 9 -14.203 -5.565 4.618 1.00 0.00 C ATOM 136 OG SER A 9 -14.846 -4.358 5.010 1.00 0.00 O ATOM 0 H SER A 9 -12.266 -4.282 6.675 1.00 0.00 H new ATOM 0 HA SER A 9 -12.246 -6.437 4.726 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.316 -5.719 3.545 1.00 0.00 H new ATOM 0 HB3 SER A 9 -14.670 -6.416 5.113 1.00 0.00 H new ATOM 0 HG SER A 9 -15.796 -4.402 4.774 1.00 0.00 H new ATOM 142 N PRO A 10 -11.358 -4.662 3.171 1.00 0.00 N ATOM 143 CA PRO A 10 -10.679 -3.644 2.353 1.00 0.00 C ATOM 144 C PRO A 10 -11.704 -2.658 1.792 1.00 0.00 C ATOM 145 O PRO A 10 -11.363 -1.595 1.312 1.00 0.00 O ATOM 146 CB PRO A 10 -9.998 -4.434 1.229 1.00 0.00 C ATOM 147 CG PRO A 10 -10.297 -5.935 1.463 1.00 0.00 C ATOM 148 CD PRO A 10 -11.184 -6.049 2.712 1.00 0.00 C ATOM 0 HA PRO A 10 -9.959 -3.056 2.923 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.373 -4.116 0.256 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -8.923 -4.253 1.231 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.801 -6.364 0.597 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -9.370 -6.492 1.601 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -12.142 -6.512 2.477 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.712 -6.664 3.478 1.00 0.00 H new ATOM 156 N LYS A 11 -12.963 -3.000 1.859 1.00 0.00 N ATOM 157 CA LYS A 11 -14.012 -2.079 1.344 1.00 0.00 C ATOM 158 C LYS A 11 -14.002 -0.795 2.174 1.00 0.00 C ATOM 159 O LYS A 11 -14.047 0.298 1.646 1.00 0.00 O ATOM 160 CB LYS A 11 -15.380 -2.752 1.459 1.00 0.00 C ATOM 161 CG LYS A 11 -16.329 -2.161 0.416 1.00 0.00 C ATOM 162 CD LYS A 11 -17.738 -2.076 1.000 1.00 0.00 C ATOM 163 CE LYS A 11 -17.930 -0.714 1.669 1.00 0.00 C ATOM 164 NZ LYS A 11 -19.235 -0.134 1.247 1.00 0.00 N ATOM 0 H LYS A 11 -13.308 -3.877 2.248 1.00 0.00 H new ATOM 0 HA LYS A 11 -13.813 -1.841 0.299 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -15.282 -3.827 1.309 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -15.786 -2.606 2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -15.987 -1.170 0.118 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -16.332 -2.780 -0.481 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -18.479 -2.214 0.212 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -17.891 -2.875 1.726 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -17.901 -0.822 2.753 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -17.116 -0.044 1.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -19.366 0.792 1.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -19.245 -0.017 0.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -20.006 -0.771 1.531 1.00 0.00 H new ATOM 178 N GLN A 12 -13.931 -0.919 3.471 1.00 0.00 N ATOM 179 CA GLN A 12 -13.905 0.290 4.337 1.00 0.00 C ATOM 180 C GLN A 12 -12.523 0.942 4.249 1.00 0.00 C ATOM 181 O GLN A 12 -12.283 1.994 4.810 1.00 0.00 O ATOM 182 CB GLN A 12 -14.184 -0.119 5.783 1.00 0.00 C ATOM 183 CG GLN A 12 -15.571 -0.759 5.870 1.00 0.00 C ATOM 184 CD GLN A 12 -16.372 -0.093 6.990 1.00 0.00 C ATOM 185 OE1 GLN A 12 -16.188 -0.402 8.151 1.00 0.00 O ATOM 186 NE2 GLN A 12 -17.261 0.816 6.690 1.00 0.00 N ATOM 0 H GLN A 12 -13.890 -1.809 3.968 1.00 0.00 H new ATOM 0 HA GLN A 12 -14.665 0.998 4.006 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -13.425 -0.821 6.127 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -14.132 0.752 6.436 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -16.094 -0.649 4.920 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -15.478 -1.828 6.061 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -17.416 1.076 5.716 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.800 1.266 7.430 1.00 0.00 H new ATOM 195 N CYS A 13 -11.610 0.316 3.557 1.00 0.00 N ATOM 196 CA CYS A 13 -10.239 0.875 3.434 1.00 0.00 C ATOM 197 C CYS A 13 -10.163 1.817 2.233 1.00 0.00 C ATOM 198 O CYS A 13 -9.357 2.723 2.195 1.00 0.00 O ATOM 199 CB CYS A 13 -9.264 -0.279 3.230 1.00 0.00 C ATOM 200 SG CYS A 13 -9.243 -1.318 4.711 1.00 0.00 S ATOM 0 H CYS A 13 -11.760 -0.567 3.068 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.987 1.432 4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.559 -0.869 2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.264 0.106 3.029 1.00 0.00 H new ATOM 205 N LEU A 14 -10.980 1.599 1.244 1.00 0.00 N ATOM 206 CA LEU A 14 -10.958 2.451 0.045 1.00 0.00 C ATOM 207 C LEU A 14 -11.439 3.881 0.339 1.00 0.00 C ATOM 208 O LEU A 14 -10.829 4.826 -0.115 1.00 0.00 O ATOM 209 CB LEU A 14 -11.854 1.809 -0.981 1.00 0.00 C ATOM 210 CG LEU A 14 -11.063 0.714 -1.668 1.00 0.00 C ATOM 211 CD1 LEU A 14 -11.512 -0.640 -1.136 1.00 0.00 C ATOM 212 CD2 LEU A 14 -11.303 0.793 -3.165 1.00 0.00 C ATOM 0 H LEU A 14 -11.672 0.850 1.224 1.00 0.00 H new ATOM 0 HA LEU A 14 -9.933 2.535 -0.316 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.744 1.396 -0.506 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.194 2.548 -1.707 1.00 0.00 H new ATOM 0 HG LEU A 14 -9.999 0.839 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.945 -1.430 -1.628 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -11.338 -0.684 -0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -12.574 -0.776 -1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -10.737 0.008 -3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -12.365 0.662 -3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -10.979 1.766 -3.535 1.00 0.00 H new ATOM 224 N PRO A 15 -12.525 4.012 1.069 1.00 0.00 N ATOM 225 CA PRO A 15 -13.078 5.341 1.389 1.00 0.00 C ATOM 226 C PRO A 15 -12.019 6.219 2.068 1.00 0.00 C ATOM 227 O PRO A 15 -11.761 7.320 1.622 1.00 0.00 O ATOM 228 CB PRO A 15 -14.264 5.064 2.322 1.00 0.00 C ATOM 229 CG PRO A 15 -14.426 3.525 2.428 1.00 0.00 C ATOM 230 CD PRO A 15 -13.281 2.877 1.632 1.00 0.00 C ATOM 0 HA PRO A 15 -13.390 5.886 0.498 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -14.088 5.499 3.306 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -15.174 5.519 1.931 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -14.394 3.208 3.470 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -15.392 3.214 2.030 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.651 2.262 2.275 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -13.664 2.227 0.845 1.00 0.00 H new ATOM 238 N PRO A 16 -11.422 5.710 3.117 1.00 0.00 N ATOM 239 CA PRO A 16 -10.376 6.446 3.847 1.00 0.00 C ATOM 240 C PRO A 16 -9.166 6.645 2.934 1.00 0.00 C ATOM 241 O PRO A 16 -8.588 7.712 2.860 1.00 0.00 O ATOM 242 CB PRO A 16 -10.007 5.536 5.026 1.00 0.00 C ATOM 243 CG PRO A 16 -10.843 4.237 4.899 1.00 0.00 C ATOM 244 CD PRO A 16 -11.736 4.375 3.657 1.00 0.00 C ATOM 0 HA PRO A 16 -10.705 7.431 4.179 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -8.941 5.308 5.014 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -10.215 6.034 5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -10.190 3.370 4.806 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.450 4.084 5.791 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -11.524 3.593 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.791 4.291 3.917 1.00 0.00 H new ATOM 252 N CYS A 17 -8.787 5.611 2.242 1.00 0.00 N ATOM 253 CA CYS A 17 -7.618 5.692 1.322 1.00 0.00 C ATOM 254 C CYS A 17 -7.995 6.496 0.075 1.00 0.00 C ATOM 255 O CYS A 17 -7.157 6.816 -0.744 1.00 0.00 O ATOM 256 CB CYS A 17 -7.217 4.279 0.895 1.00 0.00 C ATOM 257 SG CYS A 17 -5.568 4.323 0.152 1.00 0.00 S ATOM 0 H CYS A 17 -9.243 4.699 2.274 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.789 6.180 1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.222 3.611 1.757 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.940 3.884 0.181 1.00 0.00 H new ATOM 262 N LYS A 18 -9.247 6.816 -0.080 1.00 0.00 N ATOM 263 CA LYS A 18 -9.675 7.588 -1.280 1.00 0.00 C ATOM 264 C LYS A 18 -9.728 9.078 -0.936 1.00 0.00 C ATOM 265 O LYS A 18 -9.875 9.920 -1.800 1.00 0.00 O ATOM 266 CB LYS A 18 -11.055 7.099 -1.725 1.00 0.00 C ATOM 267 CG LYS A 18 -11.677 8.095 -2.704 1.00 0.00 C ATOM 268 CD LYS A 18 -12.694 7.372 -3.596 1.00 0.00 C ATOM 269 CE LYS A 18 -13.567 6.445 -2.744 1.00 0.00 C ATOM 270 NZ LYS A 18 -15.005 6.729 -3.012 1.00 0.00 N ATOM 0 H LYS A 18 -9.994 6.577 0.572 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.963 7.439 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.967 6.120 -2.197 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.703 6.978 -0.857 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.166 8.901 -2.157 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.900 8.551 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.319 8.100 -4.114 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.175 6.795 -4.361 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.342 5.404 -2.974 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.348 6.592 -1.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -15.597 6.099 -2.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.214 7.719 -2.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.209 6.567 -4.019 1.00 0.00 H new ATOM 284 N ALA A 19 -9.599 9.409 0.319 1.00 0.00 N ATOM 285 CA ALA A 19 -9.632 10.844 0.720 1.00 0.00 C ATOM 286 C ALA A 19 -8.198 11.365 0.850 1.00 0.00 C ATOM 287 O ALA A 19 -7.969 12.548 1.003 1.00 0.00 O ATOM 288 CB ALA A 19 -10.350 10.980 2.064 1.00 0.00 C ATOM 0 H ALA A 19 -9.472 8.747 1.085 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.164 11.424 -0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.375 12.029 2.359 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.369 10.605 1.972 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.818 10.403 2.821 1.00 0.00 H new ATOM 294 N GLN A 20 -7.230 10.488 0.790 1.00 0.00 N ATOM 295 CA GLN A 20 -5.812 10.928 0.910 1.00 0.00 C ATOM 296 C GLN A 20 -5.238 11.189 -0.485 1.00 0.00 C ATOM 297 O GLN A 20 -4.797 12.279 -0.791 1.00 0.00 O ATOM 298 CB GLN A 20 -4.997 9.831 1.600 1.00 0.00 C ATOM 299 CG GLN A 20 -3.899 10.468 2.455 1.00 0.00 C ATOM 300 CD GLN A 20 -2.816 9.430 2.752 1.00 0.00 C ATOM 301 OE1 GLN A 20 -1.864 9.299 2.009 1.00 0.00 O ATOM 302 NE2 GLN A 20 -2.920 8.681 3.817 1.00 0.00 N ATOM 0 H GLN A 20 -7.363 9.485 0.663 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.763 11.844 1.499 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.648 9.218 2.224 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.554 9.170 0.855 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -3.466 11.321 1.933 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -4.321 10.845 3.386 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -3.719 8.790 4.441 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.202 7.987 4.024 1.00 0.00 H new ATOM 311 N PHE A 21 -5.242 10.197 -1.334 1.00 0.00 N ATOM 312 CA PHE A 21 -4.702 10.388 -2.709 1.00 0.00 C ATOM 313 C PHE A 21 -5.807 10.953 -3.600 1.00 0.00 C ATOM 314 O PHE A 21 -5.695 12.032 -4.147 1.00 0.00 O ATOM 315 CB PHE A 21 -4.254 9.039 -3.278 1.00 0.00 C ATOM 316 CG PHE A 21 -3.482 8.266 -2.237 1.00 0.00 C ATOM 317 CD1 PHE A 21 -4.167 7.525 -1.269 1.00 0.00 C ATOM 318 CD2 PHE A 21 -2.083 8.285 -2.245 1.00 0.00 C ATOM 319 CE1 PHE A 21 -3.456 6.804 -0.307 1.00 0.00 C ATOM 320 CE2 PHE A 21 -1.371 7.562 -1.281 1.00 0.00 C ATOM 321 CZ PHE A 21 -2.057 6.821 -0.312 1.00 0.00 C ATOM 0 H PHE A 21 -5.597 9.262 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.854 11.072 -2.675 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.123 8.464 -3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.633 9.196 -4.160 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.247 7.510 -1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.554 8.856 -2.993 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -3.986 6.233 0.441 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.291 7.576 -1.285 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.507 6.263 0.431 1.00 0.00 H new ATOM 331 N GLY A 22 -6.874 10.219 -3.747 1.00 0.00 N ATOM 332 CA GLY A 22 -8.002 10.686 -4.599 1.00 0.00 C ATOM 333 C GLY A 22 -8.966 9.521 -4.816 1.00 0.00 C ATOM 334 O GLY A 22 -8.953 8.553 -4.083 1.00 0.00 O ATOM 0 H GLY A 22 -7.014 9.308 -3.310 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -8.517 11.519 -4.121 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -7.628 11.050 -5.556 1.00 0.00 H new ATOM 338 N GLN A 23 -9.801 9.598 -5.815 1.00 0.00 N ATOM 339 CA GLN A 23 -10.756 8.483 -6.063 1.00 0.00 C ATOM 340 C GLN A 23 -10.069 7.399 -6.899 1.00 0.00 C ATOM 341 O GLN A 23 -10.702 6.482 -7.382 1.00 0.00 O ATOM 342 CB GLN A 23 -11.979 9.010 -6.813 1.00 0.00 C ATOM 343 CG GLN A 23 -12.958 7.860 -7.067 1.00 0.00 C ATOM 344 CD GLN A 23 -14.345 8.425 -7.375 1.00 0.00 C ATOM 345 OE1 GLN A 23 -14.633 9.565 -7.067 1.00 0.00 O ATOM 346 NE2 GLN A 23 -15.226 7.669 -7.974 1.00 0.00 N ATOM 0 H GLN A 23 -9.863 10.380 -6.467 1.00 0.00 H new ATOM 0 HA GLN A 23 -11.073 8.060 -5.110 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -12.465 9.794 -6.232 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -11.674 9.457 -7.759 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -12.610 7.250 -7.900 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.005 7.210 -6.194 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -14.985 6.712 -8.233 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.155 8.035 -8.183 1.00 0.00 H new ATOM 355 N SER A 24 -8.780 7.502 -7.077 1.00 0.00 N ATOM 356 CA SER A 24 -8.054 6.484 -7.882 1.00 0.00 C ATOM 357 C SER A 24 -7.132 5.665 -6.973 1.00 0.00 C ATOM 358 O SER A 24 -6.655 4.612 -7.348 1.00 0.00 O ATOM 359 CB SER A 24 -7.220 7.195 -8.945 1.00 0.00 C ATOM 360 OG SER A 24 -6.552 8.303 -8.356 1.00 0.00 O ATOM 0 H SER A 24 -8.199 8.250 -6.698 1.00 0.00 H new ATOM 0 HA SER A 24 -8.771 5.815 -8.358 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.494 6.505 -9.375 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.860 7.533 -9.760 1.00 0.00 H new ATOM 0 HG SER A 24 -6.014 8.760 -9.036 1.00 0.00 H new ATOM 366 N ALA A 25 -6.873 6.138 -5.783 1.00 0.00 N ATOM 367 CA ALA A 25 -5.980 5.384 -4.859 1.00 0.00 C ATOM 368 C ALA A 25 -6.511 3.960 -4.672 1.00 0.00 C ATOM 369 O ALA A 25 -7.635 3.758 -4.259 1.00 0.00 O ATOM 370 CB ALA A 25 -5.943 6.091 -3.503 1.00 0.00 C ATOM 0 H ALA A 25 -7.242 7.014 -5.412 1.00 0.00 H new ATOM 0 HA ALA A 25 -4.976 5.342 -5.282 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -5.290 5.542 -2.824 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.563 7.105 -3.631 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -6.949 6.131 -3.086 1.00 0.00 H new ATOM 376 N GLY A 26 -5.708 2.970 -4.962 1.00 0.00 N ATOM 377 CA GLY A 26 -6.174 1.564 -4.785 1.00 0.00 C ATOM 378 C GLY A 26 -5.685 1.051 -3.435 1.00 0.00 C ATOM 379 O GLY A 26 -4.501 0.959 -3.187 1.00 0.00 O ATOM 0 H GLY A 26 -4.755 3.073 -5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.262 1.518 -4.835 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -5.791 0.935 -5.589 1.00 0.00 H new ATOM 383 N ALA A 27 -6.585 0.726 -2.553 1.00 0.00 N ATOM 384 CA ALA A 27 -6.161 0.236 -1.212 1.00 0.00 C ATOM 385 C ALA A 27 -6.812 -1.114 -0.907 1.00 0.00 C ATOM 386 O ALA A 27 -7.750 -1.529 -1.561 1.00 0.00 O ATOM 387 CB ALA A 27 -6.576 1.256 -0.149 1.00 0.00 C ATOM 0 H ALA A 27 -7.593 0.778 -2.700 1.00 0.00 H new ATOM 0 HA ALA A 27 -5.078 0.112 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -6.268 0.902 0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -6.097 2.213 -0.357 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.659 1.380 -0.167 1.00 0.00 H new ATOM 393 N LYS A 28 -6.317 -1.801 0.088 1.00 0.00 N ATOM 394 CA LYS A 28 -6.893 -3.127 0.451 1.00 0.00 C ATOM 395 C LYS A 28 -6.610 -3.413 1.931 1.00 0.00 C ATOM 396 O LYS A 28 -5.999 -2.622 2.616 1.00 0.00 O ATOM 397 CB LYS A 28 -6.250 -4.209 -0.411 1.00 0.00 C ATOM 398 CG LYS A 28 -6.718 -4.051 -1.858 1.00 0.00 C ATOM 399 CD LYS A 28 -6.391 -5.322 -2.643 1.00 0.00 C ATOM 400 CE LYS A 28 -6.452 -5.026 -4.143 1.00 0.00 C ATOM 401 NZ LYS A 28 -5.185 -4.370 -4.571 1.00 0.00 N ATOM 0 H LYS A 28 -5.534 -1.498 0.668 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.970 -3.120 0.281 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.164 -4.134 -0.358 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.520 -5.196 -0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.791 -3.860 -1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -6.230 -3.192 -2.317 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.399 -5.684 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -7.098 -6.111 -2.388 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -6.602 -5.950 -4.701 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.301 -4.379 -4.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.160 -4.307 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -5.134 -3.414 -4.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.374 -4.931 -4.239 1.00 0.00 H new ATOM 415 N CYS A 29 -7.055 -4.533 2.435 1.00 0.00 N ATOM 416 CA CYS A 29 -6.816 -4.851 3.863 1.00 0.00 C ATOM 417 C CYS A 29 -6.725 -6.357 4.078 1.00 0.00 C ATOM 418 O CYS A 29 -7.634 -7.103 3.774 1.00 0.00 O ATOM 419 CB CYS A 29 -7.962 -4.258 4.698 1.00 0.00 C ATOM 420 SG CYS A 29 -8.269 -5.207 6.216 1.00 0.00 S ATOM 0 H CYS A 29 -7.574 -5.240 1.914 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.867 -4.416 4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.723 -3.227 4.958 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -8.871 -4.233 4.097 1.00 0.00 H new ATOM 425 N MET A 30 -5.647 -6.793 4.658 1.00 0.00 N ATOM 426 CA MET A 30 -5.506 -8.232 4.969 1.00 0.00 C ATOM 427 C MET A 30 -6.106 -8.417 6.356 1.00 0.00 C ATOM 428 O MET A 30 -5.467 -8.114 7.341 1.00 0.00 O ATOM 429 CB MET A 30 -4.025 -8.621 4.976 1.00 0.00 C ATOM 430 CG MET A 30 -3.578 -8.956 3.552 1.00 0.00 C ATOM 431 SD MET A 30 -2.967 -10.658 3.498 1.00 0.00 S ATOM 432 CE MET A 30 -1.296 -10.277 2.919 1.00 0.00 C ATOM 0 H MET A 30 -4.856 -6.210 4.930 1.00 0.00 H new ATOM 0 HA MET A 30 -6.006 -8.858 4.230 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.425 -7.802 5.374 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.867 -9.479 5.629 1.00 0.00 H new ATOM 0 HG2 MET A 30 -4.411 -8.835 2.860 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.796 -8.267 3.233 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.728 -11.201 2.813 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.351 -9.772 1.955 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.800 -9.628 3.641 1.00 0.00 H new ATOM 442 N ASN A 31 -7.342 -8.867 6.417 1.00 0.00 N ATOM 443 CA ASN A 31 -8.072 -9.035 7.722 1.00 0.00 C ATOM 444 C ASN A 31 -7.244 -8.516 8.900 1.00 0.00 C ATOM 445 O ASN A 31 -6.812 -9.268 9.750 1.00 0.00 O ATOM 446 CB ASN A 31 -8.377 -10.519 7.941 1.00 0.00 C ATOM 447 CG ASN A 31 -9.571 -10.927 7.076 1.00 0.00 C ATOM 448 OD1 ASN A 31 -9.451 -11.054 5.874 1.00 0.00 O ATOM 449 ND2 ASN A 31 -10.729 -11.138 7.641 1.00 0.00 N ATOM 0 H ASN A 31 -7.888 -9.131 5.597 1.00 0.00 H new ATOM 0 HA ASN A 31 -8.994 -8.456 7.671 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.506 -11.122 7.685 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -8.596 -10.705 8.993 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -11.532 -11.409 7.073 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.831 -11.032 8.650 1.00 0.00 H new ATOM 456 N GLY A 32 -7.016 -7.223 8.949 1.00 0.00 N ATOM 457 CA GLY A 32 -6.216 -6.656 10.063 1.00 0.00 C ATOM 458 C GLY A 32 -5.914 -5.165 9.829 1.00 0.00 C ATOM 459 O GLY A 32 -6.069 -4.355 10.722 1.00 0.00 O ATOM 0 H GLY A 32 -7.351 -6.545 8.265 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -6.757 -6.777 11.001 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -5.281 -7.208 10.161 1.00 0.00 H new ATOM 463 N LYS A 33 -5.478 -4.784 8.650 1.00 0.00 N ATOM 464 CA LYS A 33 -5.169 -3.345 8.411 1.00 0.00 C ATOM 465 C LYS A 33 -5.332 -3.028 6.927 1.00 0.00 C ATOM 466 O LYS A 33 -5.332 -3.913 6.093 1.00 0.00 O ATOM 467 CB LYS A 33 -3.738 -3.041 8.855 1.00 0.00 C ATOM 468 CG LYS A 33 -3.681 -2.985 10.385 1.00 0.00 C ATOM 469 CD LYS A 33 -2.245 -2.708 10.838 1.00 0.00 C ATOM 470 CE LYS A 33 -1.739 -3.880 11.682 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.639 -4.576 10.956 1.00 0.00 N ATOM 0 H LYS A 33 -5.325 -5.403 7.854 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.857 -2.727 8.988 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.059 -3.808 8.483 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.408 -2.092 8.433 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -4.346 -2.205 10.755 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -4.030 -3.928 10.806 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.600 -2.566 9.971 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.207 -1.786 11.418 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.382 -3.520 12.647 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.554 -4.576 11.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.295 -5.373 11.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.995 -4.932 10.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 0.141 -3.909 10.786 1.00 0.00 H new ATOM 485 N CYS A 34 -5.487 -1.780 6.593 1.00 0.00 N ATOM 486 CA CYS A 34 -5.673 -1.412 5.164 1.00 0.00 C ATOM 487 C CYS A 34 -4.319 -1.190 4.494 1.00 0.00 C ATOM 488 O CYS A 34 -3.276 -1.338 5.099 1.00 0.00 O ATOM 489 CB CYS A 34 -6.490 -0.130 5.074 1.00 0.00 C ATOM 490 SG CYS A 34 -8.036 -0.328 5.991 1.00 0.00 S ATOM 0 H CYS A 34 -5.493 -0.998 7.248 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.194 -2.223 4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.920 0.706 5.480 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.702 0.105 4.031 1.00 0.00 H new ATOM 495 N LYS A 35 -4.338 -0.836 3.242 1.00 0.00 N ATOM 496 CA LYS A 35 -3.073 -0.597 2.501 1.00 0.00 C ATOM 497 C LYS A 35 -3.341 0.438 1.417 1.00 0.00 C ATOM 498 O LYS A 35 -4.329 0.371 0.719 1.00 0.00 O ATOM 499 CB LYS A 35 -2.607 -1.898 1.855 1.00 0.00 C ATOM 500 CG LYS A 35 -1.331 -2.387 2.543 1.00 0.00 C ATOM 501 CD LYS A 35 -1.523 -3.830 3.014 1.00 0.00 C ATOM 502 CE LYS A 35 -1.182 -3.928 4.502 1.00 0.00 C ATOM 503 NZ LYS A 35 -2.310 -4.578 5.227 1.00 0.00 N ATOM 0 H LYS A 35 -5.188 -0.701 2.694 1.00 0.00 H new ATOM 0 HA LYS A 35 -2.300 -0.240 3.182 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -3.387 -2.655 1.935 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -2.422 -1.742 0.792 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -0.489 -2.328 1.854 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -1.094 -1.745 3.392 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -2.552 -4.146 2.844 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.885 -4.500 2.438 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.267 -4.504 4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.997 -2.934 4.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.022 -4.784 6.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.131 -3.940 5.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.566 -5.465 4.748 1.00 0.00 H new ATOM 517 N CYS A 36 -2.480 1.396 1.273 1.00 0.00 N ATOM 518 CA CYS A 36 -2.703 2.438 0.233 1.00 0.00 C ATOM 519 C CYS A 36 -1.630 2.367 -0.853 1.00 0.00 C ATOM 520 O CYS A 36 -0.452 2.515 -0.598 1.00 0.00 O ATOM 521 CB CYS A 36 -2.698 3.819 0.884 1.00 0.00 C ATOM 522 SG CYS A 36 -4.290 4.090 1.700 1.00 0.00 S ATOM 0 H CYS A 36 -1.631 1.507 1.827 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.671 2.259 -0.236 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.886 3.891 1.608 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.524 4.589 0.132 1.00 0.00 H new ATOM 527 N TYR A 37 -2.049 2.150 -2.070 1.00 0.00 N ATOM 528 CA TYR A 37 -1.101 2.071 -3.201 1.00 0.00 C ATOM 529 C TYR A 37 -1.343 3.268 -4.130 1.00 0.00 C ATOM 530 O TYR A 37 -2.257 3.246 -4.934 1.00 0.00 O ATOM 531 CB TYR A 37 -1.367 0.780 -3.964 1.00 0.00 C ATOM 532 CG TYR A 37 -0.988 -0.408 -3.111 1.00 0.00 C ATOM 533 CD1 TYR A 37 0.185 -0.379 -2.346 1.00 0.00 C ATOM 534 CD2 TYR A 37 -1.812 -1.539 -3.085 1.00 0.00 C ATOM 535 CE1 TYR A 37 0.532 -1.482 -1.556 1.00 0.00 C ATOM 536 CE2 TYR A 37 -1.465 -2.642 -2.295 1.00 0.00 C ATOM 537 CZ TYR A 37 -0.292 -2.613 -1.530 1.00 0.00 C ATOM 538 OH TYR A 37 0.050 -3.700 -0.751 1.00 0.00 O ATOM 0 H TYR A 37 -3.028 2.023 -2.326 1.00 0.00 H new ATOM 0 HA TYR A 37 -0.072 2.086 -2.841 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.420 0.720 -4.239 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.794 0.771 -4.891 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.821 0.493 -2.365 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -2.716 -1.561 -3.675 1.00 0.00 H new ATOM 0 HE1 TYR A 37 1.436 -1.460 -0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -2.101 -3.514 -2.276 1.00 0.00 H new ATOM 0 HH TYR A 37 -0.630 -4.399 -0.847 1.00 0.00 H new ATOM 548 N PRO A 38 -0.527 4.282 -3.985 1.00 0.00 N ATOM 549 CA PRO A 38 -0.643 5.505 -4.800 1.00 0.00 C ATOM 550 C PRO A 38 -0.471 5.174 -6.287 1.00 0.00 C ATOM 551 O PRO A 38 0.341 4.351 -6.659 1.00 0.00 O ATOM 552 CB PRO A 38 0.495 6.412 -4.313 1.00 0.00 C ATOM 553 CG PRO A 38 1.252 5.657 -3.191 1.00 0.00 C ATOM 554 CD PRO A 38 0.572 4.293 -3.003 1.00 0.00 C ATOM 0 HA PRO A 38 -1.618 5.980 -4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.170 6.653 -5.134 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.098 7.356 -3.939 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.301 5.528 -3.458 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.227 6.228 -2.263 1.00 0.00 H new ATOM 0 HD2 PRO A 38 1.270 3.475 -3.181 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.196 4.175 -1.987 1.00 0.00 H new ATOM 562 N HIS A 39 -1.229 5.813 -7.137 1.00 0.00 N ATOM 563 CA HIS A 39 -1.108 5.539 -8.597 1.00 0.00 C ATOM 564 C HIS A 39 -0.873 6.854 -9.343 1.00 0.00 C ATOM 565 O HIS A 39 -0.957 7.895 -8.712 1.00 0.00 O ATOM 566 CB HIS A 39 -2.398 4.889 -9.104 1.00 0.00 C ATOM 567 CG HIS A 39 -2.243 3.393 -9.091 1.00 0.00 C ATOM 568 ND1 HIS A 39 -2.499 2.614 -10.210 1.00 0.00 N ATOM 569 CD2 HIS A 39 -1.862 2.518 -8.105 1.00 0.00 C ATOM 570 CE1 HIS A 39 -2.269 1.332 -9.872 1.00 0.00 C ATOM 571 NE2 HIS A 39 -1.879 1.218 -8.600 1.00 0.00 N ATOM 572 OXT HIS A 39 -0.615 6.798 -10.535 1.00 0.00 O ATOM 0 H HIS A 39 -1.926 6.513 -6.883 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.269 4.865 -8.772 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -3.238 5.184 -8.475 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -2.619 5.234 -10.114 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -1.590 2.796 -7.098 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -2.386 0.497 -10.547 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.644 0.361 -8.099 1.00 0.00 H new TER 580 HIS A 39