USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 273 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 8 THR OG1 : rot 80:sc= -0.104 USER MOD Set 1.2: A 9 ASN : amide:sc= 0.582 K(o=0.48,f=-2.7) USER MOD Single : A 4 THR OG1 : rot 13:sc= 0.753 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00809 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.395 K(o=-0.39,f=-3.8!) USER MOD Single : A 14 TYR OH : rot 14:sc= 1.27 USER MOD Single : A 16 HIS :FLIP no HE2:sc= -2.9 F(o=-7.7!,f=-2.9) USER MOD Single : A 18 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.147) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -34:sc= 1 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.577 X(o=-0.58,f=-0.15) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0394 X(o=-0.039,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 6.314 -3.485 -8.818 1.00 0.00 N ATOM 2 CA THR A 4 5.306 -2.427 -8.524 1.00 0.00 C ATOM 3 C THR A 4 5.981 -1.260 -7.798 1.00 0.00 C ATOM 4 O THR A 4 7.154 -0.997 -7.978 1.00 0.00 O ATOM 5 CB THR A 4 4.200 -3.008 -7.639 1.00 0.00 C ATOM 6 OG1 THR A 4 4.108 -4.409 -7.858 1.00 0.00 O ATOM 7 CG2 THR A 4 2.866 -2.346 -7.988 1.00 0.00 C ATOM 0 HA THR A 4 4.874 -2.069 -9.459 1.00 0.00 H new ATOM 0 HB THR A 4 4.434 -2.819 -6.591 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.893 -4.714 -8.359 1.00 0.00 H new ATOM 0 HG21 THR A 4 2.079 -2.760 -7.358 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.938 -1.271 -7.820 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.629 -2.534 -9.035 1.00 0.00 H new ATOM 17 N ILE A 5 5.246 -0.557 -6.981 1.00 0.00 N ATOM 18 CA ILE A 5 5.837 0.596 -6.244 1.00 0.00 C ATOM 19 C ILE A 5 6.911 0.098 -5.275 1.00 0.00 C ATOM 20 O ILE A 5 7.513 -0.940 -5.467 1.00 0.00 O ATOM 21 CB ILE A 5 4.716 1.332 -5.483 1.00 0.00 C ATOM 22 CG1 ILE A 5 5.069 2.816 -5.350 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.506 0.726 -4.089 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.835 3.660 -5.675 1.00 0.00 C ATOM 0 H ILE A 5 4.259 -0.732 -6.791 1.00 0.00 H new ATOM 0 HA ILE A 5 6.305 1.286 -6.946 1.00 0.00 H new ATOM 0 HB ILE A 5 3.791 1.223 -6.049 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.414 3.030 -4.339 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.886 3.069 -6.026 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.710 1.264 -3.574 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.230 -0.324 -4.187 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.429 0.807 -3.514 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.082 4.717 -5.581 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.510 3.452 -6.695 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.032 3.413 -4.981 1.00 0.00 H new ATOM 36 N SER A 6 7.147 0.839 -4.236 1.00 0.00 N ATOM 37 CA SER A 6 8.173 0.439 -3.232 1.00 0.00 C ATOM 38 C SER A 6 8.039 1.342 -2.007 1.00 0.00 C ATOM 39 O SER A 6 8.514 2.460 -1.991 1.00 0.00 O ATOM 40 CB SER A 6 9.572 0.590 -3.834 1.00 0.00 C ATOM 41 OG SER A 6 9.538 1.569 -4.864 1.00 0.00 O ATOM 0 H SER A 6 6.669 1.717 -4.033 1.00 0.00 H new ATOM 0 HA SER A 6 8.023 -0.602 -2.944 1.00 0.00 H new ATOM 0 HB2 SER A 6 10.283 0.883 -3.061 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.913 -0.365 -4.235 1.00 0.00 H new ATOM 0 HG SER A 6 10.433 1.669 -5.250 1.00 0.00 H new ATOM 47 N CYS A 7 7.380 0.873 -0.983 1.00 0.00 N ATOM 48 CA CYS A 7 7.198 1.714 0.234 1.00 0.00 C ATOM 49 C CYS A 7 7.839 1.034 1.444 1.00 0.00 C ATOM 50 O CYS A 7 8.407 -0.036 1.349 1.00 0.00 O ATOM 51 CB CYS A 7 5.704 1.892 0.500 1.00 0.00 C ATOM 52 SG CYS A 7 4.976 0.281 0.890 1.00 0.00 S ATOM 0 H CYS A 7 6.960 -0.055 -0.936 1.00 0.00 H new ATOM 0 HA CYS A 7 7.672 2.682 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.549 2.585 1.327 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.215 2.324 -0.373 1.00 0.00 H new ATOM 57 N THR A 8 7.735 1.654 2.588 1.00 0.00 N ATOM 58 CA THR A 8 8.315 1.064 3.825 1.00 0.00 C ATOM 59 C THR A 8 7.273 1.148 4.942 1.00 0.00 C ATOM 60 O THR A 8 6.973 0.174 5.602 1.00 0.00 O ATOM 61 CB THR A 8 9.566 1.850 4.230 1.00 0.00 C ATOM 62 OG1 THR A 8 9.186 2.952 5.042 1.00 0.00 O ATOM 63 CG2 THR A 8 10.280 2.358 2.976 1.00 0.00 C ATOM 0 H THR A 8 7.269 2.552 2.718 1.00 0.00 H new ATOM 0 HA THR A 8 8.589 0.024 3.649 1.00 0.00 H new ATOM 0 HB THR A 8 10.240 1.201 4.789 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.024 2.643 5.958 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.170 2.917 3.265 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.570 1.511 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.610 3.008 2.414 1.00 0.00 H new ATOM 71 N ASN A 9 6.711 2.309 5.148 1.00 0.00 N ATOM 72 CA ASN A 9 5.679 2.465 6.212 1.00 0.00 C ATOM 73 C ASN A 9 4.295 2.190 5.615 1.00 0.00 C ATOM 74 O ASN A 9 4.093 2.293 4.423 1.00 0.00 O ATOM 75 CB ASN A 9 5.727 3.892 6.763 1.00 0.00 C ATOM 76 CG ASN A 9 7.184 4.316 6.949 1.00 0.00 C ATOM 77 OD1 ASN A 9 8.010 3.528 7.365 1.00 0.00 O ATOM 78 ND2 ASN A 9 7.537 5.538 6.659 1.00 0.00 N ATOM 0 H ASN A 9 6.923 3.158 4.624 1.00 0.00 H new ATOM 0 HA ASN A 9 5.874 1.760 7.020 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.223 4.575 6.079 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.197 3.944 7.714 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.506 5.832 6.781 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.844 6.200 6.310 1.00 0.00 H new ATOM 85 N GLU A 10 3.345 1.832 6.435 1.00 0.00 N ATOM 86 CA GLU A 10 1.976 1.539 5.915 1.00 0.00 C ATOM 87 C GLU A 10 1.346 2.801 5.312 1.00 0.00 C ATOM 88 O GLU A 10 0.724 2.753 4.270 1.00 0.00 O ATOM 89 CB GLU A 10 1.101 1.034 7.067 1.00 0.00 C ATOM 90 CG GLU A 10 -0.371 1.048 6.643 1.00 0.00 C ATOM 91 CD GLU A 10 -1.240 0.557 7.801 1.00 0.00 C ATOM 92 OE1 GLU A 10 -0.872 -0.432 8.412 1.00 0.00 O ATOM 93 OE2 GLU A 10 -2.258 1.179 8.056 1.00 0.00 O ATOM 0 H GLU A 10 3.456 1.729 7.444 1.00 0.00 H new ATOM 0 HA GLU A 10 2.048 0.780 5.136 1.00 0.00 H new ATOM 0 HB2 GLU A 10 1.399 0.024 7.347 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.242 1.663 7.946 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.668 2.056 6.354 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.515 0.411 5.771 1.00 0.00 H new ATOM 100 N LYS A 11 1.486 3.923 5.963 1.00 0.00 N ATOM 101 CA LYS A 11 0.875 5.176 5.430 1.00 0.00 C ATOM 102 C LYS A 11 1.503 5.542 4.084 1.00 0.00 C ATOM 103 O LYS A 11 0.992 6.371 3.357 1.00 0.00 O ATOM 104 CB LYS A 11 1.109 6.314 6.425 1.00 0.00 C ATOM 105 CG LYS A 11 0.157 7.469 6.111 1.00 0.00 C ATOM 106 CD LYS A 11 0.748 8.775 6.643 1.00 0.00 C ATOM 107 CE LYS A 11 0.840 8.708 8.169 1.00 0.00 C ATOM 108 NZ LYS A 11 -0.468 9.103 8.765 1.00 0.00 N ATOM 0 H LYS A 11 1.996 4.028 6.840 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.194 5.018 5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.946 5.961 7.443 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.143 6.655 6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.002 7.541 5.035 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.817 7.286 6.566 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.737 8.940 6.215 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.126 9.618 6.342 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.105 7.699 8.484 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.629 9.370 8.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.405 9.057 9.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.703 10.074 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.210 8.454 8.434 1.00 0.00 H new ATOM 122 N GLN A 12 2.606 4.938 3.744 1.00 0.00 N ATOM 123 CA GLN A 12 3.261 5.263 2.445 1.00 0.00 C ATOM 124 C GLN A 12 2.384 4.795 1.279 1.00 0.00 C ATOM 125 O GLN A 12 2.680 5.054 0.129 1.00 0.00 O ATOM 126 CB GLN A 12 4.618 4.561 2.371 1.00 0.00 C ATOM 127 CG GLN A 12 5.611 5.281 3.286 1.00 0.00 C ATOM 128 CD GLN A 12 6.663 5.998 2.439 1.00 0.00 C ATOM 129 OE1 GLN A 12 6.726 5.812 1.240 1.00 0.00 O ATOM 130 NE2 GLN A 12 7.498 6.816 3.018 1.00 0.00 N ATOM 0 H GLN A 12 3.083 4.234 4.308 1.00 0.00 H new ATOM 0 HA GLN A 12 3.398 6.342 2.377 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.518 3.518 2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.985 4.562 1.345 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.086 5.999 3.916 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.092 4.565 3.952 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.444 6.972 4.025 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.205 7.300 2.464 1.00 0.00 H new ATOM 139 N CYS A 13 1.310 4.103 1.556 1.00 0.00 N ATOM 140 CA CYS A 13 0.436 3.624 0.445 1.00 0.00 C ATOM 141 C CYS A 13 -1.034 3.878 0.780 1.00 0.00 C ATOM 142 O CYS A 13 -1.917 3.206 0.283 1.00 0.00 O ATOM 143 CB CYS A 13 0.657 2.127 0.233 1.00 0.00 C ATOM 144 SG CYS A 13 1.303 1.850 -1.433 1.00 0.00 S ATOM 0 H CYS A 13 1.002 3.851 2.495 1.00 0.00 H new ATOM 0 HA CYS A 13 0.691 4.167 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.356 1.742 0.975 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.280 1.587 0.367 1.00 0.00 H new ATOM 149 N TYR A 14 -1.309 4.846 1.609 1.00 0.00 N ATOM 150 CA TYR A 14 -2.727 5.139 1.962 1.00 0.00 C ATOM 151 C TYR A 14 -3.461 5.738 0.755 1.00 0.00 C ATOM 152 O TYR A 14 -4.511 5.260 0.374 1.00 0.00 O ATOM 153 CB TYR A 14 -2.770 6.134 3.125 1.00 0.00 C ATOM 154 CG TYR A 14 -3.057 5.402 4.415 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.559 4.108 4.617 1.00 0.00 C ATOM 156 CD2 TYR A 14 -3.825 6.018 5.410 1.00 0.00 C ATOM 157 CE1 TYR A 14 -2.829 3.435 5.814 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.094 5.344 6.607 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.595 4.052 6.809 1.00 0.00 C ATOM 160 OH TYR A 14 -3.862 3.386 7.989 1.00 0.00 O ATOM 0 H TYR A 14 -0.616 5.446 2.057 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.217 4.210 2.253 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.819 6.662 3.199 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.538 6.886 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.967 3.631 3.850 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.211 7.015 5.254 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.445 2.438 5.970 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.686 5.821 7.374 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.273 2.606 8.065 1.00 0.00 H new ATOM 170 N PRO A 15 -2.892 6.777 0.192 1.00 0.00 N ATOM 171 CA PRO A 15 -3.486 7.473 -0.965 1.00 0.00 C ATOM 172 C PRO A 15 -3.285 6.667 -2.250 1.00 0.00 C ATOM 173 O PRO A 15 -4.198 6.500 -3.034 1.00 0.00 O ATOM 174 CB PRO A 15 -2.717 8.795 -1.024 1.00 0.00 C ATOM 175 CG PRO A 15 -1.381 8.552 -0.285 1.00 0.00 C ATOM 176 CD PRO A 15 -1.607 7.349 0.647 1.00 0.00 C ATOM 0 HA PRO A 15 -4.563 7.613 -0.867 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.541 9.097 -2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.284 9.596 -0.550 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.578 8.348 -0.993 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.087 9.434 0.285 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.797 6.624 0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.655 7.657 1.691 1.00 0.00 H new ATOM 184 N HIS A 16 -2.103 6.167 -2.474 1.00 0.00 N ATOM 185 CA HIS A 16 -1.860 5.378 -3.712 1.00 0.00 C ATOM 186 C HIS A 16 -2.886 4.239 -3.781 1.00 0.00 C ATOM 187 O HIS A 16 -3.486 3.996 -4.808 1.00 0.00 O ATOM 188 CB HIS A 16 -0.414 4.834 -3.686 1.00 0.00 C ATOM 189 CG HIS A 16 -0.362 3.397 -4.140 1.00 0.00 C ATOM 190 ND1 HIS A 16 -0.765 2.236 -3.534 1.00 0.00 N flip ATOM 191 CD2 HIS A 16 0.160 3.024 -5.368 1.00 0.00 C flip ATOM 192 CE1 HIS A 16 -0.499 1.154 -4.368 1.00 0.00 C flip ATOM 193 NE2 HIS A 16 0.059 1.684 -5.460 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.298 6.270 -1.856 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.975 6.001 -4.599 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.218 5.445 -4.331 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.011 4.914 -2.676 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -1.195 2.174 -2.611 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.572 3.686 -6.115 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.700 0.111 -4.174 1.00 0.00 H new ATOM 201 N CYS A 17 -3.092 3.542 -2.697 1.00 0.00 N ATOM 202 CA CYS A 17 -4.078 2.424 -2.709 1.00 0.00 C ATOM 203 C CYS A 17 -5.501 2.990 -2.706 1.00 0.00 C ATOM 204 O CYS A 17 -6.433 2.346 -3.148 1.00 0.00 O ATOM 205 CB CYS A 17 -3.880 1.550 -1.469 1.00 0.00 C ATOM 206 SG CYS A 17 -2.679 0.244 -1.832 1.00 0.00 S ATOM 0 H CYS A 17 -2.621 3.698 -1.806 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.927 1.824 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.530 2.158 -0.635 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.830 1.110 -1.166 1.00 0.00 H new ATOM 211 N LYS A 18 -5.681 4.183 -2.208 1.00 0.00 N ATOM 212 CA LYS A 18 -7.048 4.778 -2.173 1.00 0.00 C ATOM 213 C LYS A 18 -7.573 4.953 -3.599 1.00 0.00 C ATOM 214 O LYS A 18 -8.652 4.508 -3.929 1.00 0.00 O ATOM 215 CB LYS A 18 -6.998 6.142 -1.479 1.00 0.00 C ATOM 216 CG LYS A 18 -8.363 6.826 -1.597 1.00 0.00 C ATOM 217 CD LYS A 18 -8.245 8.052 -2.507 1.00 0.00 C ATOM 218 CE LYS A 18 -9.639 8.479 -2.974 1.00 0.00 C ATOM 219 NZ LYS A 18 -10.480 8.813 -1.790 1.00 0.00 N ATOM 0 H LYS A 18 -4.941 4.771 -1.824 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.713 4.113 -1.622 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.731 6.018 -0.429 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.227 6.765 -1.933 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.097 6.129 -2.002 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.718 7.125 -0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.763 8.870 -1.972 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.617 7.820 -3.367 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.564 9.342 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.103 7.677 -3.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.332 9.322 -2.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.759 7.937 -1.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.937 9.414 -1.137 1.00 0.00 H new ATOM 233 N LYS A 19 -6.821 5.601 -4.445 1.00 0.00 N ATOM 234 CA LYS A 19 -7.280 5.802 -5.850 1.00 0.00 C ATOM 235 C LYS A 19 -6.995 4.541 -6.670 1.00 0.00 C ATOM 236 O LYS A 19 -7.515 4.360 -7.753 1.00 0.00 O ATOM 237 CB LYS A 19 -6.533 6.986 -6.468 1.00 0.00 C ATOM 238 CG LYS A 19 -5.039 6.668 -6.522 1.00 0.00 C ATOM 239 CD LYS A 19 -4.253 7.944 -6.823 1.00 0.00 C ATOM 240 CE LYS A 19 -2.755 7.654 -6.722 1.00 0.00 C ATOM 241 NZ LYS A 19 -2.128 7.808 -8.066 1.00 0.00 N ATOM 0 H LYS A 19 -5.909 6.000 -4.225 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.351 6.003 -5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.911 7.186 -7.471 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.704 7.887 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.713 6.244 -5.572 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.844 5.919 -7.290 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -4.498 8.308 -7.821 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.531 8.730 -6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.289 8.336 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.594 6.643 -6.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.109 7.611 -7.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.566 7.140 -8.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.271 8.780 -8.406 1.00 0.00 H new ATOM 255 N GLU A 20 -6.157 3.674 -6.168 1.00 0.00 N ATOM 256 CA GLU A 20 -5.822 2.432 -6.923 1.00 0.00 C ATOM 257 C GLU A 20 -7.021 1.480 -6.933 1.00 0.00 C ATOM 258 O GLU A 20 -7.249 0.771 -7.893 1.00 0.00 O ATOM 259 CB GLU A 20 -4.629 1.743 -6.258 1.00 0.00 C ATOM 260 CG GLU A 20 -4.174 0.563 -7.118 1.00 0.00 C ATOM 261 CD GLU A 20 -2.811 0.881 -7.737 1.00 0.00 C ATOM 262 OE1 GLU A 20 -2.396 2.025 -7.651 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.206 -0.025 -8.287 1.00 0.00 O ATOM 0 H GLU A 20 -5.690 3.772 -5.267 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.571 2.695 -7.951 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -3.810 2.452 -6.132 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -4.905 1.395 -5.263 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -4.108 -0.340 -6.511 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -4.905 0.367 -7.902 1.00 0.00 H new ATOM 270 N THR A 21 -7.788 1.452 -5.880 1.00 0.00 N ATOM 271 CA THR A 21 -8.963 0.536 -5.851 1.00 0.00 C ATOM 272 C THR A 21 -10.145 1.235 -5.178 1.00 0.00 C ATOM 273 O THR A 21 -11.157 0.628 -4.891 1.00 0.00 O ATOM 274 CB THR A 21 -8.603 -0.729 -5.071 1.00 0.00 C ATOM 275 OG1 THR A 21 -9.727 -1.598 -5.037 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.200 -0.357 -3.644 1.00 0.00 C ATOM 0 H THR A 21 -7.654 2.019 -5.043 1.00 0.00 H new ATOM 0 HA THR A 21 -9.238 0.268 -6.871 1.00 0.00 H new ATOM 0 HB THR A 21 -7.769 -1.231 -5.560 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.550 -1.067 -4.991 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.944 -1.261 -3.091 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.337 0.308 -3.671 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.031 0.147 -3.151 1.00 0.00 H new ATOM 284 N GLY A 22 -10.027 2.509 -4.932 1.00 0.00 N ATOM 285 CA GLY A 22 -11.146 3.252 -4.286 1.00 0.00 C ATOM 286 C GLY A 22 -11.052 3.132 -2.762 1.00 0.00 C ATOM 287 O GLY A 22 -11.558 3.965 -2.037 1.00 0.00 O ATOM 0 H GLY A 22 -9.203 3.070 -5.150 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.111 4.302 -4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.101 2.857 -4.631 1.00 0.00 H new ATOM 291 N TYR A 23 -10.424 2.101 -2.267 1.00 0.00 N ATOM 292 CA TYR A 23 -10.319 1.938 -0.788 1.00 0.00 C ATOM 293 C TYR A 23 -8.872 2.189 -0.340 1.00 0.00 C ATOM 294 O TYR A 23 -7.941 1.787 -1.009 1.00 0.00 O ATOM 295 CB TYR A 23 -10.737 0.517 -0.410 1.00 0.00 C ATOM 296 CG TYR A 23 -11.896 0.090 -1.280 1.00 0.00 C ATOM 297 CD1 TYR A 23 -13.091 0.821 -1.262 1.00 0.00 C ATOM 298 CD2 TYR A 23 -11.779 -1.035 -2.105 1.00 0.00 C ATOM 299 CE1 TYR A 23 -14.166 0.427 -2.068 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.854 -1.430 -2.910 1.00 0.00 C ATOM 301 CZ TYR A 23 -14.047 -0.698 -2.891 1.00 0.00 C ATOM 302 OH TYR A 23 -15.107 -1.087 -3.686 1.00 0.00 O ATOM 0 H TYR A 23 -9.981 1.367 -2.819 1.00 0.00 H new ATOM 0 HA TYR A 23 -10.973 2.656 -0.293 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.899 -0.168 -0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -11.022 0.477 0.641 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -13.183 1.689 -0.626 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.858 -1.599 -2.120 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -15.087 0.991 -2.054 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.763 -2.299 -3.545 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.858 -1.886 -4.196 1.00 0.00 H new ATOM 312 N PRO A 24 -8.727 2.856 0.781 1.00 0.00 N ATOM 313 CA PRO A 24 -7.406 3.188 1.345 1.00 0.00 C ATOM 314 C PRO A 24 -6.814 1.983 2.083 1.00 0.00 C ATOM 315 O PRO A 24 -5.618 1.771 2.083 1.00 0.00 O ATOM 316 CB PRO A 24 -7.711 4.319 2.330 1.00 0.00 C ATOM 317 CG PRO A 24 -9.207 4.185 2.702 1.00 0.00 C ATOM 318 CD PRO A 24 -9.865 3.345 1.589 1.00 0.00 C ATOM 0 HA PRO A 24 -6.679 3.468 0.583 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.082 4.241 3.217 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -7.509 5.291 1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.323 3.702 3.672 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.677 5.166 2.776 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.443 2.519 2.003 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.550 3.945 0.990 1.00 0.00 H new ATOM 326 N ASN A 25 -7.647 1.203 2.719 1.00 0.00 N ATOM 327 CA ASN A 25 -7.151 0.013 3.472 1.00 0.00 C ATOM 328 C ASN A 25 -6.032 -0.672 2.685 1.00 0.00 C ATOM 329 O ASN A 25 -6.277 -1.500 1.830 1.00 0.00 O ATOM 330 CB ASN A 25 -8.304 -0.968 3.679 1.00 0.00 C ATOM 331 CG ASN A 25 -9.452 -0.259 4.400 1.00 0.00 C ATOM 332 OD1 ASN A 25 -9.386 -0.025 5.592 1.00 0.00 O ATOM 333 ND2 ASN A 25 -10.510 0.096 3.725 1.00 0.00 N ATOM 0 H ASN A 25 -8.657 1.340 2.750 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.762 0.333 4.439 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.646 -1.352 2.718 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.967 -1.824 4.263 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.281 0.569 4.197 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.567 -0.100 2.726 1.00 0.00 H new ATOM 340 N ALA A 26 -4.805 -0.334 2.968 1.00 0.00 N ATOM 341 CA ALA A 26 -3.669 -0.962 2.240 1.00 0.00 C ATOM 342 C ALA A 26 -2.482 -1.135 3.196 1.00 0.00 C ATOM 343 O ALA A 26 -2.153 -0.244 3.953 1.00 0.00 O ATOM 344 CB ALA A 26 -3.252 -0.058 1.078 1.00 0.00 C ATOM 0 H ALA A 26 -4.540 0.352 3.674 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.975 -1.936 1.858 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.420 -0.515 0.542 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.094 0.072 0.398 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.945 0.914 1.465 1.00 0.00 H new ATOM 350 N LYS A 27 -1.838 -2.269 3.165 1.00 0.00 N ATOM 351 CA LYS A 27 -0.673 -2.491 4.070 1.00 0.00 C ATOM 352 C LYS A 27 0.620 -2.453 3.251 1.00 0.00 C ATOM 353 O LYS A 27 0.661 -2.897 2.121 1.00 0.00 O ATOM 354 CB LYS A 27 -0.808 -3.856 4.748 1.00 0.00 C ATOM 355 CG LYS A 27 -0.771 -3.680 6.267 1.00 0.00 C ATOM 356 CD LYS A 27 -2.183 -3.837 6.834 1.00 0.00 C ATOM 357 CE LYS A 27 -2.108 -4.468 8.226 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.689 -3.530 9.229 1.00 0.00 N ATOM 0 H LYS A 27 -2.067 -3.052 2.553 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.646 -1.710 4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -1.743 -4.331 4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.000 -4.514 4.428 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.105 -4.418 6.713 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.373 -2.697 6.520 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.674 -2.865 6.890 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.785 -4.461 6.173 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.651 -5.413 8.238 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.072 -4.693 8.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.638 -3.959 10.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.152 -2.639 9.223 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.682 -3.337 8.989 1.00 0.00 H new ATOM 372 N CYS A 28 1.677 -1.925 3.808 1.00 0.00 N ATOM 373 CA CYS A 28 2.960 -1.862 3.051 1.00 0.00 C ATOM 374 C CYS A 28 3.780 -3.126 3.319 1.00 0.00 C ATOM 375 O CYS A 28 4.031 -3.488 4.451 1.00 0.00 O ATOM 376 CB CYS A 28 3.757 -0.635 3.499 1.00 0.00 C ATOM 377 SG CYS A 28 3.564 0.687 2.275 1.00 0.00 S ATOM 0 H CYS A 28 1.707 -1.536 4.750 1.00 0.00 H new ATOM 0 HA CYS A 28 2.746 -1.789 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.407 -0.297 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.810 -0.892 3.610 1.00 0.00 H new ATOM 382 N MET A 29 4.197 -3.803 2.283 1.00 0.00 N ATOM 383 CA MET A 29 5.000 -5.045 2.476 1.00 0.00 C ATOM 384 C MET A 29 6.482 -4.742 2.238 1.00 0.00 C ATOM 385 O MET A 29 6.881 -3.600 2.118 1.00 0.00 O ATOM 386 CB MET A 29 4.533 -6.111 1.484 1.00 0.00 C ATOM 387 CG MET A 29 3.438 -6.961 2.131 1.00 0.00 C ATOM 388 SD MET A 29 2.192 -7.391 0.889 1.00 0.00 S ATOM 389 CE MET A 29 1.833 -9.057 1.496 1.00 0.00 C ATOM 0 H MET A 29 4.016 -3.550 1.312 1.00 0.00 H new ATOM 0 HA MET A 29 4.865 -5.409 3.495 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.155 -5.639 0.577 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.372 -6.742 1.189 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.870 -7.867 2.557 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.975 -6.413 2.951 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.074 -9.519 0.864 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.742 -9.658 1.469 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.466 -9.000 2.521 1.00 0.00 H new ATOM 399 N ASN A 30 7.303 -5.755 2.170 1.00 0.00 N ATOM 400 CA ASN A 30 8.757 -5.524 1.941 1.00 0.00 C ATOM 401 C ASN A 30 8.958 -4.797 0.608 1.00 0.00 C ATOM 402 O ASN A 30 8.965 -5.401 -0.446 1.00 0.00 O ATOM 403 CB ASN A 30 9.489 -6.868 1.907 1.00 0.00 C ATOM 404 CG ASN A 30 10.996 -6.628 1.803 1.00 0.00 C ATOM 405 OD1 ASN A 30 11.509 -6.363 0.734 1.00 0.00 O ATOM 406 ND2 ASN A 30 11.734 -6.712 2.876 1.00 0.00 N ATOM 0 H ASN A 30 7.029 -6.733 2.263 1.00 0.00 H new ATOM 0 HA ASN A 30 9.158 -4.913 2.750 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.263 -7.440 2.807 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.145 -7.460 1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.740 -6.555 2.817 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.305 -6.934 3.774 1.00 0.00 H new ATOM 413 N ARG A 31 9.123 -3.502 0.649 1.00 0.00 N ATOM 414 CA ARG A 31 9.326 -2.732 -0.612 1.00 0.00 C ATOM 415 C ARG A 31 8.185 -3.027 -1.588 1.00 0.00 C ATOM 416 O ARG A 31 8.381 -3.087 -2.786 1.00 0.00 O ATOM 417 CB ARG A 31 10.657 -3.135 -1.248 1.00 0.00 C ATOM 418 CG ARG A 31 11.812 -2.534 -0.443 1.00 0.00 C ATOM 419 CD ARG A 31 13.085 -2.536 -1.294 1.00 0.00 C ATOM 420 NE ARG A 31 13.963 -1.409 -0.870 1.00 0.00 N ATOM 421 CZ ARG A 31 15.024 -1.108 -1.567 1.00 0.00 C ATOM 422 NH1 ARG A 31 15.869 -2.043 -1.904 1.00 0.00 N ATOM 423 NH2 ARG A 31 15.241 0.128 -1.925 1.00 0.00 N ATOM 0 H ARG A 31 9.126 -2.944 1.503 1.00 0.00 H new ATOM 0 HA ARG A 31 9.338 -1.666 -0.384 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.745 -4.221 -1.275 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.699 -2.786 -2.280 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.567 -1.516 -0.140 1.00 0.00 H new ATOM 0 HG3 ARG A 31 11.971 -3.109 0.469 1.00 0.00 H new ATOM 0 HD2 ARG A 31 13.611 -3.484 -1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.831 -2.437 -2.349 1.00 0.00 H new ATOM 0 HE ARG A 31 13.734 -0.872 -0.034 1.00 0.00 H new ATOM 0 HH11 ARG A 31 15.700 -3.009 -1.623 1.00 0.00 H new ATOM 0 HH12 ARG A 31 16.699 -1.808 -2.449 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.581 0.859 -1.660 1.00 0.00 H new ATOM 0 HH22 ARG A 31 16.071 0.363 -2.470 1.00 0.00 H new ATOM 437 N LYS A 32 6.994 -3.208 -1.089 1.00 0.00 N ATOM 438 CA LYS A 32 5.845 -3.495 -1.994 1.00 0.00 C ATOM 439 C LYS A 32 4.580 -2.849 -1.428 1.00 0.00 C ATOM 440 O LYS A 32 4.590 -2.282 -0.353 1.00 0.00 O ATOM 441 CB LYS A 32 5.647 -5.008 -2.102 1.00 0.00 C ATOM 442 CG LYS A 32 6.668 -5.589 -3.083 1.00 0.00 C ATOM 443 CD LYS A 32 6.370 -5.078 -4.494 1.00 0.00 C ATOM 444 CE LYS A 32 7.059 -5.981 -5.519 1.00 0.00 C ATOM 445 NZ LYS A 32 8.504 -5.626 -5.605 1.00 0.00 N ATOM 0 H LYS A 32 6.766 -3.170 -0.095 1.00 0.00 H new ATOM 0 HA LYS A 32 6.048 -3.087 -2.984 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.764 -5.471 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.635 -5.230 -2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.677 -5.302 -2.787 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.628 -6.678 -3.063 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.294 -5.066 -4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.722 -4.052 -4.603 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.947 -7.026 -5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.587 -5.867 -6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.972 -6.240 -6.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.601 -4.633 -5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.950 -5.757 -4.674 1.00 0.00 H new ATOM 459 N CYS A 33 3.489 -2.927 -2.140 1.00 0.00 N ATOM 460 CA CYS A 33 2.231 -2.312 -1.634 1.00 0.00 C ATOM 461 C CYS A 33 1.046 -3.222 -1.960 1.00 0.00 C ATOM 462 O CYS A 33 0.892 -3.687 -3.071 1.00 0.00 O ATOM 463 CB CYS A 33 2.024 -0.951 -2.301 1.00 0.00 C ATOM 464 SG CYS A 33 2.636 0.353 -1.207 1.00 0.00 S ATOM 0 H CYS A 33 3.415 -3.388 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 33 2.302 -2.183 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.550 -0.917 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.967 -0.795 -2.515 1.00 0.00 H new ATOM 469 N LYS A 34 0.205 -3.472 -0.997 1.00 0.00 N ATOM 470 CA LYS A 34 -0.975 -4.345 -1.242 1.00 0.00 C ATOM 471 C LYS A 34 -2.216 -3.686 -0.641 1.00 0.00 C ATOM 472 O LYS A 34 -2.311 -3.503 0.554 1.00 0.00 O ATOM 473 CB LYS A 34 -0.749 -5.706 -0.578 1.00 0.00 C ATOM 474 CG LYS A 34 -1.363 -6.808 -1.445 1.00 0.00 C ATOM 475 CD LYS A 34 -2.888 -6.743 -1.352 1.00 0.00 C ATOM 476 CE LYS A 34 -3.484 -8.073 -1.818 1.00 0.00 C ATOM 477 NZ LYS A 34 -3.457 -8.135 -3.306 1.00 0.00 N ATOM 0 H LYS A 34 0.284 -3.108 -0.047 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.114 -4.484 -2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.318 -5.885 -0.446 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.199 -5.717 0.415 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.046 -6.689 -2.481 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -1.010 -7.785 -1.114 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.192 -6.536 -0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -3.266 -5.927 -1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.918 -8.904 -1.398 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -4.508 -8.171 -1.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.862 -9.039 -3.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -4.016 -7.349 -3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -2.475 -8.060 -3.639 1.00 0.00 H new ATOM 491 N CYS A 35 -3.168 -3.326 -1.456 1.00 0.00 N ATOM 492 CA CYS A 35 -4.396 -2.680 -0.915 1.00 0.00 C ATOM 493 C CYS A 35 -5.422 -3.763 -0.579 1.00 0.00 C ATOM 494 O CYS A 35 -5.171 -4.941 -0.745 1.00 0.00 O ATOM 495 CB CYS A 35 -4.992 -1.717 -1.950 1.00 0.00 C ATOM 496 SG CYS A 35 -3.684 -1.049 -3.015 1.00 0.00 S ATOM 0 H CYS A 35 -3.149 -3.450 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.139 -2.116 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.734 -2.237 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.509 -0.902 -1.443 1.00 0.00 H new ATOM 501 N PHE A 36 -6.573 -3.379 -0.105 1.00 0.00 N ATOM 502 CA PHE A 36 -7.606 -4.395 0.242 1.00 0.00 C ATOM 503 C PHE A 36 -9.000 -3.803 0.031 1.00 0.00 C ATOM 504 O PHE A 36 -9.635 -4.030 -0.979 1.00 0.00 O ATOM 505 CB PHE A 36 -7.443 -4.798 1.708 1.00 0.00 C ATOM 506 CG PHE A 36 -6.507 -5.978 1.807 1.00 0.00 C ATOM 507 CD1 PHE A 36 -5.125 -5.771 1.912 1.00 0.00 C ATOM 508 CD2 PHE A 36 -7.019 -7.281 1.798 1.00 0.00 C ATOM 509 CE1 PHE A 36 -4.258 -6.866 2.008 1.00 0.00 C ATOM 510 CE2 PHE A 36 -6.152 -8.376 1.892 1.00 0.00 C ATOM 511 CZ PHE A 36 -4.773 -8.169 1.998 1.00 0.00 C ATOM 0 H PHE A 36 -6.844 -2.409 0.057 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.485 -5.270 -0.397 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.051 -3.960 2.285 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.413 -5.053 2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -4.729 -4.766 1.919 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.084 -7.442 1.718 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -3.193 -6.706 2.090 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.548 -9.381 1.883 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.105 -9.014 2.072 1.00 0.00 H new ATOM 521 N GLY A 37 -9.479 -3.047 0.976 1.00 0.00 N ATOM 522 CA GLY A 37 -10.832 -2.440 0.832 1.00 0.00 C ATOM 523 C GLY A 37 -11.899 -3.475 1.192 1.00 0.00 C ATOM 524 O GLY A 37 -13.076 -3.263 0.982 1.00 0.00 O ATOM 0 H GLY A 37 -8.993 -2.822 1.844 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.922 -1.569 1.481 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.979 -2.092 -0.190 1.00 0.00 H new ATOM 528 N ARG A 38 -11.497 -4.592 1.730 1.00 0.00 N ATOM 529 CA ARG A 38 -12.491 -5.638 2.102 1.00 0.00 C ATOM 530 C ARG A 38 -11.939 -6.482 3.252 1.00 0.00 C ATOM 531 O ARG A 38 -12.485 -7.545 3.496 1.00 0.00 O ATOM 532 CB ARG A 38 -12.758 -6.535 0.891 1.00 0.00 C ATOM 533 CG ARG A 38 -14.263 -6.604 0.625 1.00 0.00 C ATOM 534 CD ARG A 38 -14.823 -7.911 1.188 1.00 0.00 C ATOM 535 NE ARG A 38 -15.961 -7.612 2.101 1.00 0.00 N ATOM 536 CZ ARG A 38 -16.218 -8.403 3.106 1.00 0.00 C ATOM 537 NH1 ARG A 38 -16.869 -9.516 2.910 1.00 0.00 N ATOM 538 NH2 ARG A 38 -15.823 -8.081 4.307 1.00 0.00 N ATOM 539 OXT ARG A 38 -10.980 -6.049 3.870 1.00 0.00 O ATOM 0 H ARG A 38 -10.524 -4.826 1.928 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.420 -5.163 2.417 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.241 -6.143 0.015 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -12.364 -7.535 1.073 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.764 -5.753 1.087 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -14.457 -6.545 -0.446 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -15.155 -8.557 0.375 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.044 -8.451 1.726 1.00 0.00 H new ATOM 0 HE ARG A 38 -16.540 -6.788 1.940 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -17.177 -9.768 1.971 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -17.070 -10.134 3.696 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.313 -7.211 4.460 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.024 -8.699 5.093 1.00 0.00 H new TER 553 ARG A 38