USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 SER OG : rot 170:sc= -0.0272 USER MOD Set 1.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot -31:sc= 0.354 USER MOD Single : A 10 HIS : no HD1:sc= -0.156 X(o=-0.16,f=-0.029) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0.12 K(o=0.12,f=-4.9!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.278) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0129 USER MOD Single : A 28 TYR OH : rot 180:sc= -1 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -153:sc= -0.043 (180deg=-0.487) USER MOD Single : A 33 ASN : amide:sc= -0.304 X(o=-0.3,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 6 -10.512 -2.480 -7.214 1.00 0.00 N ATOM 2 CA THR A 6 -10.512 -0.995 -7.166 1.00 0.00 C ATOM 3 C THR A 6 -9.245 -0.464 -6.505 1.00 0.00 C ATOM 4 O THR A 6 -8.404 0.153 -7.158 1.00 0.00 O ATOM 5 CB THR A 6 -11.747 -0.534 -6.389 1.00 0.00 C ATOM 6 OG1 THR A 6 -11.831 -1.197 -5.141 1.00 0.00 O ATOM 7 CG2 THR A 6 -13.044 -0.779 -7.127 1.00 0.00 C ATOM 0 HA THR A 6 -10.539 -0.604 -8.183 1.00 0.00 H new ATOM 0 HB THR A 6 -11.620 0.541 -6.257 1.00 0.00 H new ATOM 0 HG1 THR A 6 -11.439 -2.092 -5.219 1.00 0.00 H new ATOM 0 HG21 THR A 6 -13.879 -0.429 -6.520 1.00 0.00 H new ATOM 0 HG22 THR A 6 -13.032 -0.239 -8.074 1.00 0.00 H new ATOM 0 HG23 THR A 6 -13.157 -1.846 -7.320 1.00 0.00 H new ATOM 15 N CYS A 7 -9.115 -0.706 -5.204 1.00 0.00 N ATOM 16 CA CYS A 7 -7.949 -0.251 -4.454 1.00 0.00 C ATOM 17 C CYS A 7 -7.839 -0.977 -3.123 1.00 0.00 C ATOM 18 O CYS A 7 -8.815 -1.105 -2.383 1.00 0.00 O ATOM 19 CB CYS A 7 -8.019 1.260 -4.225 1.00 0.00 C ATOM 20 SG CYS A 7 -7.195 2.248 -5.515 1.00 0.00 S ATOM 0 H CYS A 7 -9.802 -1.214 -4.648 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.060 -0.479 -5.042 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -9.065 1.559 -4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.567 1.492 -3.261 1.00 0.00 H new ATOM 25 N ILE A 8 -6.638 -1.455 -2.835 1.00 0.00 N ATOM 26 CA ILE A 8 -6.367 -2.178 -1.610 1.00 0.00 C ATOM 27 C ILE A 8 -6.181 -1.220 -0.432 1.00 0.00 C ATOM 28 O ILE A 8 -6.041 -0.011 -0.618 1.00 0.00 O ATOM 29 CB ILE A 8 -5.112 -3.063 -1.792 1.00 0.00 C ATOM 30 CG1 ILE A 8 -5.435 -4.519 -1.468 1.00 0.00 C ATOM 31 CG2 ILE A 8 -3.944 -2.563 -0.953 1.00 0.00 C ATOM 32 CD1 ILE A 8 -5.160 -5.461 -2.617 1.00 0.00 C ATOM 0 H ILE A 8 -5.827 -1.351 -3.445 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.224 -2.814 -1.388 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.808 -3.000 -2.837 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.849 -4.830 -0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.485 -4.597 -1.186 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.081 -3.211 -1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.692 -1.545 -1.250 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.222 -2.575 0.101 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.411 -6.479 -2.321 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.766 -5.174 -3.476 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -4.104 -5.410 -2.884 1.00 0.00 H new ATOM 44 N GLY A 9 -6.180 -1.771 0.778 1.00 0.00 N ATOM 45 CA GLY A 9 -6.012 -0.953 1.964 1.00 0.00 C ATOM 46 C GLY A 9 -4.624 -1.077 2.565 1.00 0.00 C ATOM 47 O GLY A 9 -3.681 -0.438 2.098 1.00 0.00 O ATOM 0 H GLY A 9 -6.292 -2.769 0.958 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.203 0.090 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.754 -1.242 2.709 1.00 0.00 H new ATOM 51 N HIS A 10 -4.502 -1.898 3.602 1.00 0.00 N ATOM 52 CA HIS A 10 -3.220 -2.102 4.268 1.00 0.00 C ATOM 53 C HIS A 10 -3.074 -3.547 4.734 1.00 0.00 C ATOM 54 O HIS A 10 -3.930 -4.069 5.448 1.00 0.00 O ATOM 55 CB HIS A 10 -3.086 -1.152 5.460 1.00 0.00 C ATOM 56 CG HIS A 10 -4.274 -1.165 6.372 1.00 0.00 C ATOM 57 ND1 HIS A 10 -5.341 -0.304 6.229 1.00 0.00 N ATOM 58 CD2 HIS A 10 -4.560 -1.942 7.443 1.00 0.00 C ATOM 59 CE1 HIS A 10 -6.232 -0.549 7.174 1.00 0.00 C ATOM 60 NE2 HIS A 10 -5.782 -1.539 7.922 1.00 0.00 N ATOM 0 H HIS A 10 -5.274 -2.433 4.000 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.427 -1.889 3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.197 -1.421 6.031 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.933 -0.138 5.091 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.942 -2.731 7.845 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.168 -0.028 7.311 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.264 -1.940 8.726 1.00 0.00 H new ATOM 69 N TYR A 11 -1.985 -4.189 4.323 1.00 0.00 N ATOM 70 CA TYR A 11 -1.726 -5.574 4.695 1.00 0.00 C ATOM 71 C TYR A 11 -2.826 -6.489 4.168 1.00 0.00 C ATOM 72 O TYR A 11 -3.416 -7.268 4.917 1.00 0.00 O ATOM 73 CB TYR A 11 -1.610 -5.703 6.214 1.00 0.00 C ATOM 74 CG TYR A 11 -0.399 -5.002 6.783 1.00 0.00 C ATOM 75 CD1 TYR A 11 -0.388 -3.624 6.950 1.00 0.00 C ATOM 76 CD2 TYR A 11 0.733 -5.718 7.149 1.00 0.00 C ATOM 77 CE1 TYR A 11 0.719 -2.977 7.466 1.00 0.00 C ATOM 78 CE2 TYR A 11 1.844 -5.079 7.668 1.00 0.00 C ATOM 79 CZ TYR A 11 1.832 -3.709 7.824 1.00 0.00 C ATOM 80 OH TYR A 11 2.935 -3.068 8.339 1.00 0.00 O ATOM 0 H TYR A 11 -1.267 -3.771 3.731 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.781 -5.879 4.245 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -2.508 -5.294 6.676 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.568 -6.759 6.480 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.258 -3.048 6.672 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.746 -6.791 7.026 1.00 0.00 H new ATOM 0 HE1 TYR A 11 0.713 -1.904 7.588 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.716 -5.650 7.950 1.00 0.00 H new ATOM 0 HH TYR A 11 3.632 -3.727 8.541 1.00 0.00 H new ATOM 90 N GLN A 12 -3.094 -6.386 2.871 1.00 0.00 N ATOM 91 CA GLN A 12 -4.120 -7.203 2.236 1.00 0.00 C ATOM 92 C GLN A 12 -3.484 -8.280 1.366 1.00 0.00 C ATOM 93 O GLN A 12 -2.265 -8.319 1.207 1.00 0.00 O ATOM 94 CB GLN A 12 -5.049 -6.325 1.394 1.00 0.00 C ATOM 95 CG GLN A 12 -6.402 -6.077 2.041 1.00 0.00 C ATOM 96 CD GLN A 12 -7.481 -6.997 1.505 1.00 0.00 C ATOM 97 OE1 GLN A 12 -7.191 -8.060 0.957 1.00 0.00 O ATOM 98 NE2 GLN A 12 -8.735 -6.592 1.662 1.00 0.00 N ATOM 0 H GLN A 12 -2.615 -5.745 2.239 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.706 -7.689 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -4.562 -5.367 1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -5.201 -6.797 0.423 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.316 -6.213 3.119 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -6.697 -5.041 1.873 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.930 -5.703 2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -9.504 -7.170 1.322 1.00 0.00 H new ATOM 107 N LYS A 13 -4.311 -9.154 0.805 1.00 0.00 N ATOM 108 CA LYS A 13 -3.818 -10.231 -0.044 1.00 0.00 C ATOM 109 C LYS A 13 -3.511 -9.719 -1.448 1.00 0.00 C ATOM 110 O LYS A 13 -4.352 -9.089 -2.089 1.00 0.00 O ATOM 111 CB LYS A 13 -4.844 -11.364 -0.114 1.00 0.00 C ATOM 112 CG LYS A 13 -4.872 -12.236 1.132 1.00 0.00 C ATOM 113 CD LYS A 13 -3.574 -13.008 1.303 1.00 0.00 C ATOM 114 CE LYS A 13 -3.070 -12.941 2.735 1.00 0.00 C ATOM 115 NZ LYS A 13 -3.446 -14.152 3.515 1.00 0.00 N ATOM 0 H LYS A 13 -5.324 -9.138 0.922 1.00 0.00 H new ATOM 0 HA LYS A 13 -2.896 -10.613 0.394 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.835 -10.937 -0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -4.625 -11.989 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.044 -11.613 2.009 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.706 -12.935 1.069 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -3.729 -14.049 1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.818 -12.603 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -1.985 -12.833 2.733 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -3.478 -12.055 3.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.083 -14.066 4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.482 -14.242 3.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.036 -14.996 3.066 1.00 0.00 H new ATOM 129 N CYS A 14 -2.299 -9.995 -1.918 1.00 0.00 N ATOM 130 CA CYS A 14 -1.874 -9.563 -3.244 1.00 0.00 C ATOM 131 C CYS A 14 -1.898 -10.726 -4.230 1.00 0.00 C ATOM 132 O CYS A 14 -2.101 -10.533 -5.429 1.00 0.00 O ATOM 133 CB CYS A 14 -0.467 -8.963 -3.179 1.00 0.00 C ATOM 134 SG CYS A 14 0.057 -8.123 -4.709 1.00 0.00 S ATOM 0 H CYS A 14 -1.593 -10.517 -1.399 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.572 -8.802 -3.592 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.425 -8.251 -2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.244 -9.757 -2.951 1.00 0.00 H new ATOM 139 N VAL A 15 -1.690 -11.936 -3.717 1.00 0.00 N ATOM 140 CA VAL A 15 -1.688 -13.130 -4.553 1.00 0.00 C ATOM 141 C VAL A 15 -2.960 -13.946 -4.352 1.00 0.00 C ATOM 142 O VAL A 15 -3.430 -14.619 -5.269 1.00 0.00 O ATOM 143 CB VAL A 15 -0.469 -14.023 -4.256 1.00 0.00 C ATOM 144 CG1 VAL A 15 -0.371 -15.149 -5.271 1.00 0.00 C ATOM 145 CG2 VAL A 15 0.808 -13.195 -4.240 1.00 0.00 C ATOM 0 H VAL A 15 -1.521 -12.114 -2.727 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.637 -12.789 -5.587 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.599 -14.467 -3.269 1.00 0.00 H new ATOM 0 HG11 VAL A 15 0.496 -15.769 -5.044 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -1.274 -15.758 -5.227 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.265 -14.729 -6.271 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.659 -13.843 -4.029 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.946 -12.720 -5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 15 0.735 -12.428 -3.469 1.00 0.00 H new ATOM 155 N ASN A 16 -3.514 -13.883 -3.145 1.00 0.00 N ATOM 156 CA ASN A 16 -4.732 -14.618 -2.824 1.00 0.00 C ATOM 157 C ASN A 16 -5.933 -13.681 -2.750 1.00 0.00 C ATOM 158 O ASN A 16 -6.813 -13.850 -1.906 1.00 0.00 O ATOM 159 CB ASN A 16 -4.568 -15.363 -1.497 1.00 0.00 C ATOM 160 CG ASN A 16 -5.264 -16.709 -1.501 1.00 0.00 C ATOM 161 OD1 ASN A 16 -6.380 -16.846 -0.998 1.00 0.00 O ATOM 162 ND2 ASN A 16 -4.607 -17.713 -2.069 1.00 0.00 N ATOM 0 H ASN A 16 -3.139 -13.331 -2.374 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.909 -15.341 -3.620 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.507 -15.506 -1.292 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.969 -14.752 -0.688 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -5.025 -18.643 -2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.684 -17.555 -2.474 1.00 0.00 H new ATOM 169 N ALA A 17 -5.964 -12.694 -3.639 1.00 0.00 N ATOM 170 CA ALA A 17 -7.059 -11.732 -3.673 1.00 0.00 C ATOM 171 C ALA A 17 -7.032 -10.915 -4.960 1.00 0.00 C ATOM 172 O ALA A 17 -6.088 -11.003 -5.745 1.00 0.00 O ATOM 173 CB ALA A 17 -6.992 -10.816 -2.460 1.00 0.00 C ATOM 0 H ALA A 17 -5.244 -12.539 -4.345 1.00 0.00 H new ATOM 0 HA ALA A 17 -7.998 -12.284 -3.646 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.815 -10.102 -2.497 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.069 -11.411 -1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.044 -10.277 -2.463 1.00 0.00 H new ATOM 179 N ASP A 18 -8.075 -10.118 -5.170 1.00 0.00 N ATOM 180 CA ASP A 18 -8.172 -9.284 -6.362 1.00 0.00 C ATOM 181 C ASP A 18 -7.937 -7.815 -6.020 1.00 0.00 C ATOM 182 O ASP A 18 -7.463 -7.489 -4.931 1.00 0.00 O ATOM 183 CB ASP A 18 -9.544 -9.458 -7.019 1.00 0.00 C ATOM 184 CG ASP A 18 -9.444 -9.680 -8.515 1.00 0.00 C ATOM 185 OD1 ASP A 18 -8.511 -10.388 -8.950 1.00 0.00 O ATOM 186 OD2 ASP A 18 -10.301 -9.149 -9.252 1.00 0.00 O ATOM 0 H ASP A 18 -8.865 -10.032 -4.530 1.00 0.00 H new ATOM 0 HA ASP A 18 -7.399 -9.600 -7.063 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -10.058 -10.304 -6.562 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -10.151 -8.574 -6.825 1.00 0.00 H new ATOM 191 N LYS A 19 -8.271 -6.932 -6.958 1.00 0.00 N ATOM 192 CA LYS A 19 -8.097 -5.498 -6.757 1.00 0.00 C ATOM 193 C LYS A 19 -6.618 -5.144 -6.607 1.00 0.00 C ATOM 194 O LYS A 19 -5.890 -5.795 -5.858 1.00 0.00 O ATOM 195 CB LYS A 19 -8.871 -5.035 -5.520 1.00 0.00 C ATOM 196 CG LYS A 19 -10.324 -5.482 -5.511 1.00 0.00 C ATOM 197 CD LYS A 19 -10.753 -5.961 -4.133 1.00 0.00 C ATOM 198 CE LYS A 19 -10.535 -7.457 -3.972 1.00 0.00 C ATOM 199 NZ LYS A 19 -11.575 -8.079 -3.105 1.00 0.00 N ATOM 0 H LYS A 19 -8.664 -7.186 -7.865 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.489 -4.985 -7.635 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.376 -5.417 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.834 -3.947 -5.464 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.962 -4.655 -5.824 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.463 -6.284 -6.236 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.190 -5.426 -3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.806 -5.726 -3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -10.547 -7.933 -4.952 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.549 -7.636 -3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.391 -9.099 -3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.547 -7.642 -2.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -12.514 -7.930 -3.528 1.00 0.00 H new ATOM 213 N PRO A 20 -6.149 -4.103 -7.321 1.00 0.00 N ATOM 214 CA PRO A 20 -4.749 -3.672 -7.259 1.00 0.00 C ATOM 215 C PRO A 20 -4.425 -2.936 -5.964 1.00 0.00 C ATOM 216 O PRO A 20 -5.288 -2.767 -5.103 1.00 0.00 O ATOM 217 CB PRO A 20 -4.620 -2.731 -8.455 1.00 0.00 C ATOM 218 CG PRO A 20 -5.987 -2.174 -8.643 1.00 0.00 C ATOM 219 CD PRO A 20 -6.943 -3.267 -8.243 1.00 0.00 C ATOM 0 HA PRO A 20 -4.059 -4.516 -7.284 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.893 -1.942 -8.262 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.283 -3.264 -9.344 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -6.133 -1.285 -8.030 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -6.147 -1.876 -9.679 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -7.831 -2.864 -7.755 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.285 -3.837 -9.107 1.00 0.00 H new ATOM 227 N CYS A 21 -3.177 -2.500 -5.832 1.00 0.00 N ATOM 228 CA CYS A 21 -2.741 -1.779 -4.641 1.00 0.00 C ATOM 229 C CYS A 21 -2.768 -0.274 -4.877 1.00 0.00 C ATOM 230 O CYS A 21 -2.076 0.240 -5.755 1.00 0.00 O ATOM 231 CB CYS A 21 -1.333 -2.220 -4.239 1.00 0.00 C ATOM 232 SG CYS A 21 -1.263 -3.867 -3.461 1.00 0.00 S ATOM 0 H CYS A 21 -2.450 -2.633 -6.535 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.432 -2.014 -3.831 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.697 -2.221 -5.125 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -0.917 -1.486 -3.549 1.00 0.00 H new ATOM 237 N CYS A 22 -3.573 0.429 -4.086 1.00 0.00 N ATOM 238 CA CYS A 22 -3.693 1.877 -4.209 1.00 0.00 C ATOM 239 C CYS A 22 -2.457 2.575 -3.649 1.00 0.00 C ATOM 240 O CYS A 22 -1.457 1.931 -3.333 1.00 0.00 O ATOM 241 CB CYS A 22 -4.947 2.368 -3.483 1.00 0.00 C ATOM 242 SG CYS A 22 -5.983 3.495 -4.470 1.00 0.00 S ATOM 0 H CYS A 22 -4.152 0.019 -3.353 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.776 2.122 -5.268 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.545 1.505 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.648 2.876 -2.566 1.00 0.00 H new ATOM 247 N SER A 23 -2.536 3.896 -3.528 1.00 0.00 N ATOM 248 CA SER A 23 -1.426 4.684 -3.007 1.00 0.00 C ATOM 249 C SER A 23 -1.926 5.749 -2.037 1.00 0.00 C ATOM 250 O SER A 23 -2.884 6.466 -2.325 1.00 0.00 O ATOM 251 CB SER A 23 -0.657 5.342 -4.153 1.00 0.00 C ATOM 252 OG SER A 23 -0.046 4.369 -4.983 1.00 0.00 O ATOM 0 H SER A 23 -3.358 4.443 -3.784 1.00 0.00 H new ATOM 0 HA SER A 23 -0.756 4.013 -2.469 1.00 0.00 H new ATOM 0 HB2 SER A 23 -1.336 5.955 -4.746 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.104 6.009 -3.748 1.00 0.00 H new ATOM 0 HG SER A 23 0.301 4.800 -5.792 1.00 0.00 H new ATOM 258 N LYS A 24 -1.270 5.848 -0.885 1.00 0.00 N ATOM 259 CA LYS A 24 -1.648 6.826 0.129 1.00 0.00 C ATOM 260 C LYS A 24 -0.718 8.035 0.091 1.00 0.00 C ATOM 261 O LYS A 24 0.215 8.136 0.887 1.00 0.00 O ATOM 262 CB LYS A 24 -1.619 6.187 1.518 1.00 0.00 C ATOM 263 CG LYS A 24 -2.942 5.557 1.925 1.00 0.00 C ATOM 264 CD LYS A 24 -3.194 4.257 1.180 1.00 0.00 C ATOM 265 CE LYS A 24 -4.632 3.789 1.345 1.00 0.00 C ATOM 266 NZ LYS A 24 -5.022 2.810 0.294 1.00 0.00 N ATOM 0 H LYS A 24 -0.474 5.263 -0.631 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.662 7.164 -0.086 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.840 5.425 1.542 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -1.346 6.945 2.252 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.941 5.368 2.998 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.755 6.255 1.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -2.974 4.395 0.121 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.515 3.488 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.755 3.334 2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -5.300 4.649 1.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.807 2.223 0.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.323 3.320 -0.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.209 2.202 0.067 1.00 0.00 H new ATOM 280 N THR A 25 -0.981 8.949 -0.837 1.00 0.00 N ATOM 281 CA THR A 25 -0.169 10.153 -0.977 1.00 0.00 C ATOM 282 C THR A 25 -1.036 11.406 -0.900 1.00 0.00 C ATOM 283 O THR A 25 -1.981 11.566 -1.670 1.00 0.00 O ATOM 284 CB THR A 25 0.594 10.124 -2.303 1.00 0.00 C ATOM 285 OG1 THR A 25 1.391 11.287 -2.448 1.00 0.00 O ATOM 286 CG2 THR A 25 -0.312 10.033 -3.514 1.00 0.00 C ATOM 0 H THR A 25 -1.750 8.879 -1.503 1.00 0.00 H new ATOM 0 HA THR A 25 0.546 10.179 -0.155 1.00 0.00 H new ATOM 0 HB THR A 25 1.210 9.226 -2.263 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.872 11.249 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.293 10.017 -4.421 1.00 0.00 H new ATOM 0 HG22 THR A 25 -0.905 9.120 -3.457 1.00 0.00 H new ATOM 0 HG23 THR A 25 -0.977 10.897 -3.537 1.00 0.00 H new ATOM 294 N VAL A 26 -0.707 12.289 0.036 1.00 0.00 N ATOM 295 CA VAL A 26 -1.457 13.527 0.216 1.00 0.00 C ATOM 296 C VAL A 26 -0.794 14.687 -0.523 1.00 0.00 C ATOM 297 O VAL A 26 -0.711 15.802 -0.008 1.00 0.00 O ATOM 298 CB VAL A 26 -1.598 13.885 1.710 1.00 0.00 C ATOM 299 CG1 VAL A 26 -0.235 14.147 2.334 1.00 0.00 C ATOM 300 CG2 VAL A 26 -2.516 15.086 1.890 1.00 0.00 C ATOM 0 H VAL A 26 0.074 12.171 0.682 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.450 13.361 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.046 13.034 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.359 14.398 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.384 13.254 2.244 1.00 0.00 H new ATOM 0 HG13 VAL A 26 0.248 14.977 1.818 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.602 15.322 2.951 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.102 15.943 1.360 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.502 14.853 1.489 1.00 0.00 H new ATOM 310 N ARG A 27 -0.323 14.416 -1.736 1.00 0.00 N ATOM 311 CA ARG A 27 0.332 15.435 -2.550 1.00 0.00 C ATOM 312 C ARG A 27 1.508 16.060 -1.805 1.00 0.00 C ATOM 313 O ARG A 27 1.844 15.645 -0.695 1.00 0.00 O ATOM 314 CB ARG A 27 -0.670 16.522 -2.947 1.00 0.00 C ATOM 315 CG ARG A 27 -1.351 16.264 -4.281 1.00 0.00 C ATOM 316 CD ARG A 27 -0.341 16.184 -5.415 1.00 0.00 C ATOM 317 NE ARG A 27 -0.865 16.748 -6.656 1.00 0.00 N ATOM 318 CZ ARG A 27 -1.699 16.104 -7.469 1.00 0.00 C ATOM 319 NH1 ARG A 27 -2.107 14.876 -7.173 1.00 0.00 N ATOM 320 NH2 ARG A 27 -2.128 16.688 -8.578 1.00 0.00 N ATOM 0 H ARG A 27 -0.383 13.499 -2.178 1.00 0.00 H new ATOM 0 HA ARG A 27 0.713 14.953 -3.450 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.430 16.605 -2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.154 17.481 -2.991 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.916 15.333 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -2.067 17.060 -4.485 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.567 16.716 -5.130 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.062 15.143 -5.579 1.00 0.00 H new ATOM 0 HE ARG A 27 -0.575 17.691 -6.915 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.781 14.422 -6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -2.746 14.386 -7.799 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -1.819 17.632 -8.810 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -2.767 16.193 -9.200 1.00 0.00 H new ATOM 334 N TYR A 28 2.130 17.059 -2.422 1.00 0.00 N ATOM 335 CA TYR A 28 3.268 17.742 -1.817 1.00 0.00 C ATOM 336 C TYR A 28 2.824 19.021 -1.114 1.00 0.00 C ATOM 337 O TYR A 28 2.123 19.848 -1.695 1.00 0.00 O ATOM 338 CB TYR A 28 4.320 18.064 -2.881 1.00 0.00 C ATOM 339 CG TYR A 28 5.661 17.417 -2.623 1.00 0.00 C ATOM 340 CD1 TYR A 28 5.779 16.037 -2.520 1.00 0.00 C ATOM 341 CD2 TYR A 28 6.810 18.186 -2.481 1.00 0.00 C ATOM 342 CE1 TYR A 28 7.004 15.441 -2.283 1.00 0.00 C ATOM 343 CE2 TYR A 28 8.037 17.598 -2.243 1.00 0.00 C ATOM 344 CZ TYR A 28 8.128 16.225 -2.145 1.00 0.00 C ATOM 345 OH TYR A 28 9.350 15.635 -1.909 1.00 0.00 O ATOM 0 H TYR A 28 1.865 17.414 -3.341 1.00 0.00 H new ATOM 0 HA TYR A 28 3.708 17.077 -1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.951 17.740 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 28 4.452 19.145 -2.934 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.900 15.419 -2.627 1.00 0.00 H new ATOM 0 HD2 TYR A 28 6.742 19.261 -2.558 1.00 0.00 H new ATOM 0 HE1 TYR A 28 7.079 14.366 -2.206 1.00 0.00 H new ATOM 0 HE2 TYR A 28 8.920 18.210 -2.134 1.00 0.00 H new ATOM 0 HH TYR A 28 10.040 16.328 -1.838 1.00 0.00 H new ATOM 355 N GLY A 29 3.235 19.174 0.140 1.00 0.00 N ATOM 356 CA GLY A 29 2.869 20.354 0.901 1.00 0.00 C ATOM 357 C GLY A 29 4.025 20.902 1.714 1.00 0.00 C ATOM 358 O GLY A 29 4.606 21.930 1.366 1.00 0.00 O ATOM 0 H GLY A 29 3.815 18.502 0.643 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.511 21.125 0.219 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.043 20.110 1.569 1.00 0.00 H new ATOM 362 N ASP A 30 4.359 20.215 2.802 1.00 0.00 N ATOM 363 CA ASP A 30 5.454 20.639 3.667 1.00 0.00 C ATOM 364 C ASP A 30 6.332 19.454 4.054 1.00 0.00 C ATOM 365 O ASP A 30 7.519 19.417 3.731 1.00 0.00 O ATOM 366 CB ASP A 30 4.904 21.313 4.926 1.00 0.00 C ATOM 367 CG ASP A 30 5.833 22.386 5.459 1.00 0.00 C ATOM 368 OD1 ASP A 30 6.027 23.404 4.761 1.00 0.00 O ATOM 369 OD2 ASP A 30 6.365 22.210 6.575 1.00 0.00 O ATOM 0 H ASP A 30 3.887 19.363 3.105 1.00 0.00 H new ATOM 0 HA ASP A 30 6.064 21.355 3.116 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.933 21.755 4.704 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.743 20.560 5.697 1.00 0.00 H new ATOM 374 N SER A 31 5.741 18.486 4.748 1.00 0.00 N ATOM 375 CA SER A 31 6.470 17.300 5.179 1.00 0.00 C ATOM 376 C SER A 31 6.262 16.148 4.200 1.00 0.00 C ATOM 377 O SER A 31 5.623 16.312 3.160 1.00 0.00 O ATOM 378 CB SER A 31 6.021 16.880 6.580 1.00 0.00 C ATOM 379 OG SER A 31 5.947 17.998 7.448 1.00 0.00 O ATOM 0 H SER A 31 4.759 18.501 5.023 1.00 0.00 H new ATOM 0 HA SER A 31 7.532 17.546 5.204 1.00 0.00 H new ATOM 0 HB2 SER A 31 5.047 16.395 6.523 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.719 16.147 6.985 1.00 0.00 H new ATOM 0 HG SER A 31 5.656 17.704 8.336 1.00 0.00 H new ATOM 385 N LYS A 32 6.805 14.985 4.540 1.00 0.00 N ATOM 386 CA LYS A 32 6.679 13.805 3.691 1.00 0.00 C ATOM 387 C LYS A 32 5.618 12.854 4.236 1.00 0.00 C ATOM 388 O LYS A 32 5.859 12.128 5.200 1.00 0.00 O ATOM 389 CB LYS A 32 8.022 13.082 3.583 1.00 0.00 C ATOM 390 CG LYS A 32 9.200 14.016 3.354 1.00 0.00 C ATOM 391 CD LYS A 32 9.048 14.805 2.063 1.00 0.00 C ATOM 392 CE LYS A 32 10.132 14.448 1.058 1.00 0.00 C ATOM 393 NZ LYS A 32 11.494 14.728 1.589 1.00 0.00 N ATOM 0 H LYS A 32 7.337 14.833 5.397 1.00 0.00 H new ATOM 0 HA LYS A 32 6.371 14.134 2.698 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.193 12.513 4.497 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.974 12.364 2.764 1.00 0.00 H new ATOM 0 HG2 LYS A 32 9.287 14.705 4.194 1.00 0.00 H new ATOM 0 HG3 LYS A 32 10.123 13.437 3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.068 14.607 1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 32 9.090 15.872 2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.053 13.392 0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.977 15.014 0.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 12.142 14.918 0.799 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.459 15.557 2.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.834 13.904 2.125 1.00 0.00 H new ATOM 407 N ASN A 33 4.445 12.865 3.613 1.00 0.00 N ATOM 408 CA ASN A 33 3.346 12.003 4.035 1.00 0.00 C ATOM 409 C ASN A 33 2.975 11.013 2.935 1.00 0.00 C ATOM 410 O ASN A 33 1.821 10.600 2.820 1.00 0.00 O ATOM 411 CB ASN A 33 2.127 12.848 4.416 1.00 0.00 C ATOM 412 CG ASN A 33 1.931 12.938 5.916 1.00 0.00 C ATOM 413 OD1 ASN A 33 0.807 12.863 6.413 1.00 0.00 O ATOM 414 ND2 ASN A 33 3.028 13.100 6.648 1.00 0.00 N ATOM 0 H ASN A 33 4.230 13.461 2.814 1.00 0.00 H new ATOM 0 HA ASN A 33 3.674 11.437 4.907 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.242 13.852 4.007 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.234 12.419 3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.958 13.167 7.663 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.940 13.157 6.195 1.00 0.00 H new ATOM 421 N VAL A 34 3.961 10.636 2.127 1.00 0.00 N ATOM 422 CA VAL A 34 3.737 9.695 1.037 1.00 0.00 C ATOM 423 C VAL A 34 3.756 8.256 1.540 1.00 0.00 C ATOM 424 O VAL A 34 4.551 7.902 2.411 1.00 0.00 O ATOM 425 CB VAL A 34 4.797 9.853 -0.069 1.00 0.00 C ATOM 426 CG1 VAL A 34 4.612 11.171 -0.804 1.00 0.00 C ATOM 427 CG2 VAL A 34 6.198 9.752 0.517 1.00 0.00 C ATOM 0 H VAL A 34 4.922 10.968 2.207 1.00 0.00 H new ATOM 0 HA VAL A 34 2.754 9.920 0.623 1.00 0.00 H new ATOM 0 HB VAL A 34 4.669 9.044 -0.788 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.370 11.264 -1.581 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.622 11.198 -1.258 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.711 11.997 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 34 6.934 9.866 -0.279 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.340 10.539 1.258 1.00 0.00 H new ATOM 0 HG23 VAL A 34 6.325 8.779 0.992 1.00 0.00 H new ATOM 437 N ARG A 35 2.874 7.429 0.987 1.00 0.00 N ATOM 438 CA ARG A 35 2.790 6.027 1.381 1.00 0.00 C ATOM 439 C ARG A 35 2.512 5.139 0.172 1.00 0.00 C ATOM 440 O ARG A 35 1.454 5.231 -0.449 1.00 0.00 O ATOM 441 CB ARG A 35 1.696 5.837 2.434 1.00 0.00 C ATOM 442 CG ARG A 35 2.232 5.442 3.801 1.00 0.00 C ATOM 443 CD ARG A 35 1.429 6.083 4.922 1.00 0.00 C ATOM 444 NE ARG A 35 2.093 5.950 6.217 1.00 0.00 N ATOM 445 CZ ARG A 35 1.495 6.177 7.384 1.00 0.00 C ATOM 446 NH1 ARG A 35 0.222 6.549 7.424 1.00 0.00 N ATOM 447 NH2 ARG A 35 2.172 6.033 8.514 1.00 0.00 N ATOM 0 H ARG A 35 2.208 7.705 0.265 1.00 0.00 H new ATOM 0 HA ARG A 35 3.749 5.736 1.809 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.129 6.763 2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.001 5.071 2.090 1.00 0.00 H new ATOM 0 HG2 ARG A 35 2.202 4.357 3.905 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.277 5.741 3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.276 7.139 4.700 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.443 5.621 4.971 1.00 0.00 H new ATOM 0 HE ARG A 35 3.073 5.666 6.227 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.304 6.662 6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.231 6.722 8.321 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.151 5.748 8.489 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.714 6.207 9.409 1.00 0.00 H new ATOM 461 N LYS A 36 3.472 4.279 -0.158 1.00 0.00 N ATOM 462 CA LYS A 36 3.331 3.375 -1.293 1.00 0.00 C ATOM 463 C LYS A 36 3.203 1.929 -0.822 1.00 0.00 C ATOM 464 O LYS A 36 4.178 1.322 -0.379 1.00 0.00 O ATOM 465 CB LYS A 36 4.529 3.514 -2.233 1.00 0.00 C ATOM 466 CG LYS A 36 4.366 2.758 -3.543 1.00 0.00 C ATOM 467 CD LYS A 36 4.378 3.698 -4.739 1.00 0.00 C ATOM 468 CE LYS A 36 2.970 3.982 -5.237 1.00 0.00 C ATOM 469 NZ LYS A 36 2.976 4.686 -6.549 1.00 0.00 N ATOM 0 H LYS A 36 4.355 4.190 0.345 1.00 0.00 H new ATOM 0 HA LYS A 36 2.423 3.645 -1.832 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.689 4.570 -2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.423 3.154 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.170 2.029 -3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 36 3.430 2.200 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.863 4.634 -4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.968 3.258 -5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.422 3.044 -5.331 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.441 4.588 -4.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.997 4.861 -6.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 3.477 5.593 -6.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 3.459 4.097 -7.257 1.00 0.00 H new ATOM 483 N PHE A 37 1.996 1.384 -0.923 1.00 0.00 N ATOM 484 CA PHE A 37 1.741 0.010 -0.507 1.00 0.00 C ATOM 485 C PHE A 37 2.191 -0.977 -1.581 1.00 0.00 C ATOM 486 O PHE A 37 1.494 -1.189 -2.573 1.00 0.00 O ATOM 487 CB PHE A 37 0.255 -0.188 -0.206 1.00 0.00 C ATOM 488 CG PHE A 37 -0.150 0.289 1.160 1.00 0.00 C ATOM 489 CD1 PHE A 37 -0.419 1.629 1.388 1.00 0.00 C ATOM 490 CD2 PHE A 37 -0.262 -0.602 2.216 1.00 0.00 C ATOM 491 CE1 PHE A 37 -0.792 2.072 2.643 1.00 0.00 C ATOM 492 CE2 PHE A 37 -0.634 -0.164 3.474 1.00 0.00 C ATOM 493 CZ PHE A 37 -0.898 1.174 3.686 1.00 0.00 C ATOM 0 H PHE A 37 1.179 1.872 -1.289 1.00 0.00 H new ATOM 0 HA PHE A 37 2.316 -0.180 0.399 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.333 0.341 -0.956 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.012 -1.246 -0.299 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.336 2.336 0.575 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.056 -1.650 2.055 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.000 3.119 2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.718 -0.868 4.289 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.187 1.518 4.668 1.00 0.00 H new ATOM 503 N ILE A 38 3.360 -1.575 -1.375 1.00 0.00 N ATOM 504 CA ILE A 38 3.902 -2.537 -2.325 1.00 0.00 C ATOM 505 C ILE A 38 3.315 -3.928 -2.090 1.00 0.00 C ATOM 506 O ILE A 38 2.427 -4.101 -1.257 1.00 0.00 O ATOM 507 CB ILE A 38 5.448 -2.587 -2.242 1.00 0.00 C ATOM 508 CG1 ILE A 38 6.048 -2.746 -3.640 1.00 0.00 C ATOM 509 CG2 ILE A 38 5.923 -3.704 -1.319 1.00 0.00 C ATOM 510 CD1 ILE A 38 6.551 -1.446 -4.225 1.00 0.00 C ATOM 0 H ILE A 38 3.949 -1.410 -0.559 1.00 0.00 H new ATOM 0 HA ILE A 38 3.621 -2.209 -3.326 1.00 0.00 H new ATOM 0 HB ILE A 38 5.793 -1.644 -1.817 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.871 -3.459 -3.596 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.295 -3.169 -4.305 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.012 -3.709 -1.285 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.529 -3.539 -0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 38 5.567 -4.663 -1.695 1.00 0.00 H new ATOM 0 HD11 ILE A 38 6.964 -1.629 -5.217 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.726 -0.738 -4.300 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.326 -1.033 -3.580 1.00 0.00 H new ATOM 522 N CYS A 39 3.817 -4.916 -2.825 1.00 0.00 N ATOM 523 CA CYS A 39 3.341 -6.287 -2.691 1.00 0.00 C ATOM 524 C CYS A 39 4.490 -7.230 -2.346 1.00 0.00 C ATOM 525 O CYS A 39 5.234 -7.664 -3.224 1.00 0.00 O ATOM 526 CB CYS A 39 2.662 -6.744 -3.984 1.00 0.00 C ATOM 527 SG CYS A 39 0.877 -6.386 -4.054 1.00 0.00 S ATOM 0 H CYS A 39 4.554 -4.792 -3.520 1.00 0.00 H new ATOM 0 HA CYS A 39 2.614 -6.314 -1.879 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.152 -6.261 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.811 -7.817 -4.100 1.00 0.00 H new ATOM 532 N ASP A 40 4.628 -7.539 -1.061 1.00 0.00 N ATOM 533 CA ASP A 40 5.688 -8.429 -0.600 1.00 0.00 C ATOM 534 C ASP A 40 5.265 -9.890 -0.719 1.00 0.00 C ATOM 535 O ASP A 40 4.254 -10.302 -0.150 1.00 0.00 O ATOM 536 CB ASP A 40 6.055 -8.108 0.850 1.00 0.00 C ATOM 537 CG ASP A 40 7.200 -7.118 0.950 1.00 0.00 C ATOM 538 OD1 ASP A 40 8.236 -7.339 0.289 1.00 0.00 O ATOM 539 OD2 ASP A 40 7.058 -6.121 1.689 1.00 0.00 O ATOM 0 H ASP A 40 4.020 -7.187 -0.321 1.00 0.00 H new ATOM 0 HA ASP A 40 6.561 -8.272 -1.233 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.182 -7.703 1.362 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.328 -9.029 1.365 1.00 0.00 H new ATOM 544 N ARG A 41 6.045 -10.667 -1.463 1.00 0.00 N ATOM 545 CA ARG A 41 5.752 -12.083 -1.658 1.00 0.00 C ATOM 546 C ARG A 41 6.579 -12.947 -0.709 1.00 0.00 C ATOM 547 O ARG A 41 6.159 -14.039 -0.325 1.00 0.00 O ATOM 548 CB ARG A 41 6.028 -12.488 -3.107 1.00 0.00 C ATOM 549 CG ARG A 41 7.461 -12.231 -3.547 1.00 0.00 C ATOM 550 CD ARG A 41 8.218 -13.528 -3.793 1.00 0.00 C ATOM 551 NE ARG A 41 8.883 -13.537 -5.094 1.00 0.00 N ATOM 552 CZ ARG A 41 8.258 -13.779 -6.244 1.00 0.00 C ATOM 553 NH1 ARG A 41 6.956 -14.033 -6.259 1.00 0.00 N ATOM 554 NH2 ARG A 41 8.937 -13.767 -7.382 1.00 0.00 N ATOM 0 H ARG A 41 6.885 -10.341 -1.941 1.00 0.00 H new ATOM 0 HA ARG A 41 4.696 -12.243 -1.438 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.804 -13.548 -3.229 1.00 0.00 H new ATOM 0 HB3 ARG A 41 5.351 -11.941 -3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.460 -11.633 -4.458 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.977 -11.648 -2.784 1.00 0.00 H new ATOM 0 HD2 ARG A 41 8.959 -13.670 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.526 -14.368 -3.734 1.00 0.00 H new ATOM 0 HE ARG A 41 9.885 -13.347 -5.123 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.428 -14.044 -5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 41 6.483 -14.218 -7.143 1.00 0.00 H new ATOM 0 HH21 ARG A 41 9.938 -13.572 -7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 41 8.458 -13.952 -8.263 1.00 0.00 H new ATOM 568 N ASP A 42 7.755 -12.452 -0.336 1.00 0.00 N ATOM 569 CA ASP A 42 8.639 -13.180 0.568 1.00 0.00 C ATOM 570 C ASP A 42 7.943 -13.471 1.894 1.00 0.00 C ATOM 571 O ASP A 42 8.081 -14.559 2.454 1.00 0.00 O ATOM 572 CB ASP A 42 9.920 -12.382 0.814 1.00 0.00 C ATOM 573 CG ASP A 42 11.143 -13.272 0.928 1.00 0.00 C ATOM 574 OD1 ASP A 42 11.708 -13.641 -0.123 1.00 0.00 O ATOM 575 OD2 ASP A 42 11.535 -13.599 2.068 1.00 0.00 O ATOM 0 H ASP A 42 8.118 -11.550 -0.645 1.00 0.00 H new ATOM 0 HA ASP A 42 8.896 -14.130 0.098 1.00 0.00 H new ATOM 0 HB2 ASP A 42 10.065 -11.673 -0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.812 -11.799 1.729 1.00 0.00 H new ATOM 580 N GLY A 43 7.195 -12.491 2.392 1.00 0.00 N ATOM 581 CA GLY A 43 6.489 -12.662 3.648 1.00 0.00 C ATOM 582 C GLY A 43 5.312 -13.610 3.526 1.00 0.00 C ATOM 583 O GLY A 43 5.468 -14.824 3.660 1.00 0.00 O ATOM 0 H GLY A 43 7.066 -11.582 1.948 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.180 -13.040 4.401 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.136 -11.692 3.998 1.00 0.00 H new ATOM 587 N GLU A 44 4.132 -13.055 3.270 1.00 0.00 N ATOM 588 CA GLU A 44 2.924 -13.860 3.128 1.00 0.00 C ATOM 589 C GLU A 44 2.110 -13.416 1.916 1.00 0.00 C ATOM 590 O GLU A 44 0.896 -13.613 1.867 1.00 0.00 O ATOM 591 CB GLU A 44 2.070 -13.764 4.393 1.00 0.00 C ATOM 592 CG GLU A 44 2.414 -14.812 5.439 1.00 0.00 C ATOM 593 CD GLU A 44 2.290 -14.285 6.856 1.00 0.00 C ATOM 594 OE1 GLU A 44 2.501 -13.070 7.057 1.00 0.00 O ATOM 595 OE2 GLU A 44 1.983 -15.086 7.763 1.00 0.00 O ATOM 0 H GLU A 44 3.986 -12.052 3.157 1.00 0.00 H new ATOM 0 HA GLU A 44 3.226 -14.897 2.979 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.192 -12.773 4.830 1.00 0.00 H new ATOM 0 HB3 GLU A 44 1.019 -13.865 4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.756 -15.672 5.316 1.00 0.00 H new ATOM 0 HG3 GLU A 44 3.432 -15.164 5.274 1.00 0.00 H new ATOM 602 N GLY A 45 2.784 -12.817 0.940 1.00 0.00 N ATOM 603 CA GLY A 45 2.105 -12.357 -0.258 1.00 0.00 C ATOM 604 C GLY A 45 0.970 -11.399 0.047 1.00 0.00 C ATOM 605 O GLY A 45 -0.187 -11.678 -0.270 1.00 0.00 O ATOM 0 H GLY A 45 3.789 -12.642 0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 45 2.824 -11.865 -0.913 1.00 0.00 H new ATOM 0 HA3 GLY A 45 1.714 -13.217 -0.802 1.00 0.00 H new ATOM 609 N VAL A 46 1.298 -10.268 0.664 1.00 0.00 N ATOM 610 CA VAL A 46 0.293 -9.270 1.008 1.00 0.00 C ATOM 611 C VAL A 46 0.776 -7.862 0.680 1.00 0.00 C ATOM 612 O VAL A 46 1.978 -7.612 0.591 1.00 0.00 O ATOM 613 CB VAL A 46 -0.082 -9.328 2.502 1.00 0.00 C ATOM 614 CG1 VAL A 46 -0.916 -10.566 2.797 1.00 0.00 C ATOM 615 CG2 VAL A 46 1.165 -9.292 3.372 1.00 0.00 C ATOM 0 H VAL A 46 2.250 -10.021 0.935 1.00 0.00 H new ATOM 0 HA VAL A 46 -0.588 -9.503 0.410 1.00 0.00 H new ATOM 0 HB VAL A 46 -0.683 -8.450 2.739 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.171 -10.589 3.857 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -1.830 -10.538 2.204 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.345 -11.459 2.542 1.00 0.00 H new ATOM 0 HG21 VAL A 46 0.877 -9.334 4.422 1.00 0.00 H new ATOM 0 HG22 VAL A 46 1.799 -10.147 3.135 1.00 0.00 H new ATOM 0 HG23 VAL A 46 1.714 -8.370 3.183 1.00 0.00 H new ATOM 625 N CYS A 47 -0.170 -6.945 0.508 1.00 0.00 N ATOM 626 CA CYS A 47 0.157 -5.560 0.199 1.00 0.00 C ATOM 627 C CYS A 47 0.375 -4.767 1.481 1.00 0.00 C ATOM 628 O CYS A 47 -0.527 -4.660 2.311 1.00 0.00 O ATOM 629 CB CYS A 47 -0.958 -4.921 -0.632 1.00 0.00 C ATOM 630 SG CYS A 47 -0.411 -3.514 -1.652 1.00 0.00 S ATOM 0 H CYS A 47 -1.169 -7.137 0.578 1.00 0.00 H new ATOM 0 HA CYS A 47 1.079 -5.545 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.393 -5.680 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.749 -4.584 0.038 1.00 0.00 H new ATOM 635 N VAL A 48 1.575 -4.219 1.639 1.00 0.00 N ATOM 636 CA VAL A 48 1.910 -3.443 2.827 1.00 0.00 C ATOM 637 C VAL A 48 2.622 -2.144 2.456 1.00 0.00 C ATOM 638 O VAL A 48 3.133 -2.001 1.346 1.00 0.00 O ATOM 639 CB VAL A 48 2.806 -4.249 3.786 1.00 0.00 C ATOM 640 CG1 VAL A 48 2.009 -5.355 4.458 1.00 0.00 C ATOM 641 CG2 VAL A 48 4.004 -4.820 3.042 1.00 0.00 C ATOM 0 H VAL A 48 2.332 -4.298 0.959 1.00 0.00 H new ATOM 0 HA VAL A 48 0.970 -3.208 3.327 1.00 0.00 H new ATOM 0 HB VAL A 48 3.175 -3.578 4.561 1.00 0.00 H new ATOM 0 HG11 VAL A 48 2.659 -5.914 5.132 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.187 -4.918 5.025 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.609 -6.028 3.699 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.626 -5.386 3.735 1.00 0.00 H new ATOM 0 HG22 VAL A 48 3.658 -5.478 2.245 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.588 -4.006 2.613 1.00 0.00 H new ATOM 651 N PRO A 49 2.664 -1.174 3.388 1.00 0.00 N ATOM 652 CA PRO A 49 3.316 0.119 3.153 1.00 0.00 C ATOM 653 C PRO A 49 4.764 -0.037 2.702 1.00 0.00 C ATOM 654 O PRO A 49 5.421 -1.029 3.018 1.00 0.00 O ATOM 655 CB PRO A 49 3.254 0.807 4.520 1.00 0.00 C ATOM 656 CG PRO A 49 2.108 0.164 5.219 1.00 0.00 C ATOM 657 CD PRO A 49 2.079 -1.260 4.740 1.00 0.00 C ATOM 0 HA PRO A 49 2.827 0.681 2.357 1.00 0.00 H new ATOM 0 HB2 PRO A 49 4.183 0.670 5.074 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.101 1.881 4.415 1.00 0.00 H new ATOM 0 HG2 PRO A 49 2.235 0.210 6.301 1.00 0.00 H new ATOM 0 HG3 PRO A 49 1.173 0.673 4.986 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.660 -1.915 5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.064 -1.656 4.715 1.00 0.00 H new ATOM 665 N PHE A 50 5.257 0.952 1.963 1.00 0.00 N ATOM 666 CA PHE A 50 6.628 0.927 1.468 1.00 0.00 C ATOM 667 C PHE A 50 7.095 2.329 1.091 1.00 0.00 C ATOM 668 O PHE A 50 6.284 3.237 0.911 1.00 0.00 O ATOM 669 CB PHE A 50 6.739 -0.006 0.260 1.00 0.00 C ATOM 670 CG PHE A 50 7.941 -0.905 0.306 1.00 0.00 C ATOM 671 CD1 PHE A 50 8.148 -1.754 1.381 1.00 0.00 C ATOM 672 CD2 PHE A 50 8.865 -0.902 -0.727 1.00 0.00 C ATOM 673 CE1 PHE A 50 9.253 -2.583 1.426 1.00 0.00 C ATOM 674 CE2 PHE A 50 9.972 -1.728 -0.687 1.00 0.00 C ATOM 675 CZ PHE A 50 10.166 -2.570 0.391 1.00 0.00 C ATOM 0 H PHE A 50 4.727 1.781 1.694 1.00 0.00 H new ATOM 0 HA PHE A 50 7.270 0.553 2.265 1.00 0.00 H new ATOM 0 HB2 PHE A 50 5.839 -0.618 0.200 1.00 0.00 H new ATOM 0 HB3 PHE A 50 6.778 0.593 -0.650 1.00 0.00 H new ATOM 0 HD1 PHE A 50 7.437 -1.768 2.194 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.718 -0.247 -1.573 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.402 -3.240 2.270 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.685 -1.715 -1.498 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.030 -3.217 0.424 1.00 0.00 H new ATOM 685 N ASP A 51 8.408 2.498 0.974 1.00 0.00 N ATOM 686 CA ASP A 51 8.984 3.791 0.617 1.00 0.00 C ATOM 687 C ASP A 51 8.634 4.847 1.661 1.00 0.00 C ATOM 688 O ASP A 51 7.989 4.551 2.667 1.00 0.00 O ATOM 689 CB ASP A 51 8.487 4.231 -0.761 1.00 0.00 C ATOM 690 CG ASP A 51 9.604 4.772 -1.632 1.00 0.00 C ATOM 691 OD1 ASP A 51 10.220 5.787 -1.245 1.00 0.00 O ATOM 692 OD2 ASP A 51 9.864 4.179 -2.701 1.00 0.00 O ATOM 0 H ASP A 51 9.093 1.757 1.121 1.00 0.00 H new ATOM 0 HA ASP A 51 10.068 3.683 0.585 1.00 0.00 H new ATOM 0 HB2 ASP A 51 8.017 3.385 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 51 7.720 4.997 -0.641 1.00 0.00 H new ATOM 697 N GLY A 52 9.063 6.080 1.413 1.00 0.00 N ATOM 698 CA GLY A 52 8.784 7.162 2.340 1.00 0.00 C ATOM 699 C GLY A 52 9.947 8.125 2.472 1.00 0.00 C ATOM 700 O GLY A 52 10.237 8.612 3.565 1.00 0.00 O ATOM 0 H GLY A 52 9.598 6.350 0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.902 7.706 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.548 6.746 3.319 1.00 0.00 H new TER 704 GLY A 52