USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 CYS SG : rot 130:sc= 0.987 USER MOD Set 1.2: A 24 ASN : amide:sc= -0.0719 K(o=0.93,f=-2.1!) USER MOD Set 1.3: A 27 CYS SG : rot 75:sc= -0.699 USER MOD Set 1.4: A 49 CYS SG : rot -146:sc= 0.201 USER MOD Set 1.5: A 52 CYS SG : rot 140:sc= 0.516 USER MOD Set 2.1: A 9 CYS SG : rot 40:sc= 0.569 USER MOD Set 2.2: A 11 CYS SG : rot -71:sc= -0.611 USER MOD Set 2.3: A 19 MET CE :methyl 171:sc= -5.67! (180deg=-4.36!) USER MOD Set 2.4: A 33 HIS :FLIP no HD1:sc= -0.807 F(o=-9.1,f=-6.5) USER MOD Set 2.5: A 36 CYS SG : rot 177:sc= 0.0338 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN :FLIP amide:sc= -0.269! F(o=-0.86,f=-0.27!) USER MOD Single : A 13 GLN : amide:sc= -0.489 X(o=-0.49,f=0) USER MOD Single : A 15 SER OG : rot 86:sc= 0.0272 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.225 K(o=-0.23,f=-2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.222) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot -111:sc= 1.28 USER MOD Single : A 51 GLN : amide:sc= -6.27! C(o=-6.3!,f=-13!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 56 MET CE :methyl -172:sc= 0 (180deg=-0.0789) USER MOD Single : A 57 LYS NZ :NH3+ -150:sc= -0.435 (180deg=-0.472) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 8.496 11.543 3.455 1.00 0.00 N ATOM 60 CA GLY A 7 8.010 10.201 3.715 1.00 0.00 C ATOM 61 C GLY A 7 7.071 9.705 2.634 1.00 0.00 C ATOM 62 O GLY A 7 6.022 10.302 2.391 1.00 0.00 O ATOM 0 HA2 GLY A 7 8.858 9.520 3.796 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.495 10.184 4.675 1.00 0.00 H new ATOM 66 N TYR A 8 7.448 8.611 1.982 1.00 0.00 N ATOM 67 CA TYR A 8 6.633 8.037 0.917 1.00 0.00 C ATOM 68 C TYR A 8 6.196 6.619 1.270 1.00 0.00 C ATOM 69 O TYR A 8 5.041 6.383 1.627 1.00 0.00 O ATOM 70 CB TYR A 8 7.411 8.029 -0.401 1.00 0.00 C ATOM 71 CG TYR A 8 7.306 9.325 -1.173 1.00 0.00 C ATOM 72 CD1 TYR A 8 8.181 10.376 -0.926 1.00 0.00 C ATOM 73 CD2 TYR A 8 6.332 9.499 -2.148 1.00 0.00 C ATOM 74 CE1 TYR A 8 8.089 11.562 -1.629 1.00 0.00 C ATOM 75 CE2 TYR A 8 6.234 10.681 -2.856 1.00 0.00 C ATOM 76 CZ TYR A 8 7.114 11.709 -2.593 1.00 0.00 C ATOM 77 OH TYR A 8 7.018 12.889 -3.295 1.00 0.00 O ATOM 0 H TYR A 8 8.312 8.104 2.172 1.00 0.00 H new ATOM 0 HA TYR A 8 5.742 8.655 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 8 8.461 7.824 -0.192 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.045 7.213 -1.025 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.946 10.264 -0.172 1.00 0.00 H new ATOM 0 HD2 TYR A 8 5.640 8.697 -2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 8 8.777 12.369 -1.425 1.00 0.00 H new ATOM 0 HE2 TYR A 8 5.472 10.799 -3.612 1.00 0.00 H new ATOM 0 HH TYR A 8 6.280 12.829 -3.937 1.00 0.00 H new ATOM 87 N CYS A 9 7.127 5.676 1.169 1.00 0.00 N ATOM 88 CA CYS A 9 6.840 4.281 1.478 1.00 0.00 C ATOM 89 C CYS A 9 5.971 4.167 2.727 1.00 0.00 C ATOM 90 O CYS A 9 5.855 5.116 3.503 1.00 0.00 O ATOM 91 CB CYS A 9 8.142 3.503 1.676 1.00 0.00 C ATOM 92 SG CYS A 9 7.906 1.719 1.962 1.00 0.00 S ATOM 0 H CYS A 9 8.088 5.853 0.875 1.00 0.00 H new ATOM 0 HA CYS A 9 6.293 3.854 0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 9 8.771 3.639 0.797 1.00 0.00 H new ATOM 0 HB3 CYS A 9 8.681 3.928 2.523 1.00 0.00 H new ATOM 0 HG CYS A 9 6.960 1.277 1.188 1.00 0.00 H new ATOM 97 N ILE A 10 5.364 3.000 2.914 1.00 0.00 N ATOM 98 CA ILE A 10 4.507 2.762 4.069 1.00 0.00 C ATOM 99 C ILE A 10 5.247 3.050 5.371 1.00 0.00 C ATOM 100 O ILE A 10 4.635 3.385 6.385 1.00 0.00 O ATOM 101 CB ILE A 10 3.988 1.313 4.096 1.00 0.00 C ATOM 102 CG1 ILE A 10 5.126 0.335 3.794 1.00 0.00 C ATOM 103 CG2 ILE A 10 2.853 1.138 3.098 1.00 0.00 C ATOM 104 CD1 ILE A 10 4.789 -1.103 4.120 1.00 0.00 C ATOM 0 H ILE A 10 5.450 2.205 2.281 1.00 0.00 H new ATOM 0 HA ILE A 10 3.659 3.441 3.978 1.00 0.00 H new ATOM 0 HB ILE A 10 3.605 1.098 5.094 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.387 0.408 2.738 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.008 0.631 4.361 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.497 0.108 3.129 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.036 1.812 3.354 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.212 1.368 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.641 -1.740 3.881 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.557 -1.191 5.181 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.926 -1.416 3.533 1.00 0.00 H new ATOM 116 N CYS A 11 6.569 2.918 5.335 1.00 0.00 N ATOM 117 CA CYS A 11 7.394 3.164 6.511 1.00 0.00 C ATOM 118 C CYS A 11 7.643 4.658 6.698 1.00 0.00 C ATOM 119 O CYS A 11 8.472 5.063 7.512 1.00 0.00 O ATOM 120 CB CYS A 11 8.729 2.426 6.388 1.00 0.00 C ATOM 121 SG CYS A 11 9.698 2.884 4.915 1.00 0.00 S ATOM 0 H CYS A 11 7.092 2.642 4.504 1.00 0.00 H new ATOM 0 HA CYS A 11 6.858 2.790 7.384 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.325 2.625 7.278 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.538 1.353 6.365 1.00 0.00 H new ATOM 0 HG CYS A 11 9.124 2.404 3.852 1.00 0.00 H new ATOM 126 N ASN A 12 6.918 5.473 5.938 1.00 0.00 N ATOM 127 CA ASN A 12 7.060 6.922 6.019 1.00 0.00 C ATOM 128 C ASN A 12 8.526 7.332 5.919 1.00 0.00 C ATOM 129 O ASN A 12 9.027 8.086 6.752 1.00 0.00 O ATOM 130 CB ASN A 12 6.461 7.441 7.327 1.00 0.00 C ATOM 131 CG ASN A 12 6.350 8.954 7.353 1.00 0.00 C ATOM 132 OD1 ASN A 12 5.175 9.466 7.007 1.00 0.00 O flip ATOM 133 ND2 ASN A 12 7.310 9.652 7.679 1.00 0.00 N flip ATOM 0 H ASN A 12 6.226 5.154 5.259 1.00 0.00 H new ATOM 0 HA ASN A 12 6.521 7.362 5.180 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.472 7.005 7.469 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.078 7.110 8.162 1.00 0.00 H new ATOM 0 HD21 ASN A 12 8.194 9.214 7.937 1.00 0.00 H new ATOM 0 HD22 ASN A 12 7.221 10.668 7.691 1.00 0.00 H new ATOM 140 N GLN A 13 9.207 6.829 4.894 1.00 0.00 N ATOM 141 CA GLN A 13 10.616 7.143 4.687 1.00 0.00 C ATOM 142 C GLN A 13 10.852 7.677 3.278 1.00 0.00 C ATOM 143 O GLN A 13 10.032 7.478 2.381 1.00 0.00 O ATOM 144 CB GLN A 13 11.477 5.902 4.926 1.00 0.00 C ATOM 145 CG GLN A 13 11.463 5.420 6.367 1.00 0.00 C ATOM 146 CD GLN A 13 12.564 6.043 7.202 1.00 0.00 C ATOM 147 OE1 GLN A 13 13.535 5.378 7.566 1.00 0.00 O ATOM 148 NE2 GLN A 13 12.420 7.326 7.510 1.00 0.00 N ATOM 0 H GLN A 13 8.807 6.203 4.195 1.00 0.00 H new ATOM 0 HA GLN A 13 10.900 7.916 5.401 1.00 0.00 H new ATOM 0 HB2 GLN A 13 11.127 5.097 4.279 1.00 0.00 H new ATOM 0 HB3 GLN A 13 12.504 6.121 4.635 1.00 0.00 H new ATOM 0 HG2 GLN A 13 10.497 5.653 6.815 1.00 0.00 H new ATOM 0 HG3 GLN A 13 11.569 4.335 6.384 1.00 0.00 H new ATOM 0 HE21 GLN A 13 11.599 7.839 7.187 1.00 0.00 H new ATOM 0 HE22 GLN A 13 13.130 7.799 8.069 1.00 0.00 H new ATOM 157 N VAL A 14 11.978 8.357 3.089 1.00 0.00 N ATOM 158 CA VAL A 14 12.323 8.919 1.789 1.00 0.00 C ATOM 159 C VAL A 14 12.336 7.842 0.710 1.00 0.00 C ATOM 160 O VAL A 14 12.389 6.649 1.010 1.00 0.00 O ATOM 161 CB VAL A 14 13.699 9.612 1.824 1.00 0.00 C ATOM 162 CG1 VAL A 14 13.635 10.885 2.653 1.00 0.00 C ATOM 163 CG2 VAL A 14 14.758 8.665 2.367 1.00 0.00 C ATOM 0 H VAL A 14 12.667 8.532 3.820 1.00 0.00 H new ATOM 0 HA VAL A 14 11.558 9.658 1.551 1.00 0.00 H new ATOM 0 HB VAL A 14 13.975 9.884 0.805 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.616 11.360 2.666 1.00 0.00 H new ATOM 0 HG12 VAL A 14 12.907 11.568 2.216 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.337 10.641 3.672 1.00 0.00 H new ATOM 0 HG21 VAL A 14 15.724 9.171 2.385 1.00 0.00 H new ATOM 0 HG22 VAL A 14 14.489 8.360 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 14 14.821 7.785 1.727 1.00 0.00 H new ATOM 173 N SER A 15 12.289 8.271 -0.547 1.00 0.00 N ATOM 174 CA SER A 15 12.292 7.343 -1.672 1.00 0.00 C ATOM 175 C SER A 15 13.718 7.013 -2.101 1.00 0.00 C ATOM 176 O SER A 15 14.295 7.692 -2.951 1.00 0.00 O ATOM 177 CB SER A 15 11.516 7.934 -2.851 1.00 0.00 C ATOM 178 OG SER A 15 10.119 7.871 -2.625 1.00 0.00 O ATOM 0 H SER A 15 12.248 9.255 -0.812 1.00 0.00 H new ATOM 0 HA SER A 15 11.805 6.422 -1.352 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.816 8.970 -3.005 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.765 7.391 -3.763 1.00 0.00 H new ATOM 0 HG SER A 15 9.835 8.657 -2.113 1.00 0.00 H new ATOM 184 N TYR A 16 14.281 5.967 -1.507 1.00 0.00 N ATOM 185 CA TYR A 16 15.641 5.548 -1.825 1.00 0.00 C ATOM 186 C TYR A 16 15.668 4.097 -2.296 1.00 0.00 C ATOM 187 O TYR A 16 14.646 3.413 -2.296 1.00 0.00 O ATOM 188 CB TYR A 16 16.547 5.716 -0.604 1.00 0.00 C ATOM 189 CG TYR A 16 16.291 4.698 0.485 1.00 0.00 C ATOM 190 CD1 TYR A 16 16.748 3.391 0.362 1.00 0.00 C ATOM 191 CD2 TYR A 16 15.592 5.043 1.635 1.00 0.00 C ATOM 192 CE1 TYR A 16 16.516 2.458 1.354 1.00 0.00 C ATOM 193 CE2 TYR A 16 15.357 4.116 2.632 1.00 0.00 C ATOM 194 CZ TYR A 16 15.820 2.825 2.487 1.00 0.00 C ATOM 195 OH TYR A 16 15.587 1.899 3.478 1.00 0.00 O ATOM 0 H TYR A 16 13.817 5.394 -0.803 1.00 0.00 H new ATOM 0 HA TYR A 16 16.009 6.180 -2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 16 17.587 5.643 -0.921 1.00 0.00 H new ATOM 0 HB3 TYR A 16 16.409 6.717 -0.194 1.00 0.00 H new ATOM 0 HD1 TYR A 16 17.293 3.100 -0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 16 15.226 6.053 1.751 1.00 0.00 H new ATOM 0 HE1 TYR A 16 16.878 1.446 1.243 1.00 0.00 H new ATOM 0 HE2 TYR A 16 14.813 4.401 3.521 1.00 0.00 H new ATOM 0 HH TYR A 16 15.085 2.319 4.207 1.00 0.00 H new ATOM 205 N GLY A 17 16.848 3.635 -2.699 1.00 0.00 N ATOM 206 CA GLY A 17 16.988 2.268 -3.167 1.00 0.00 C ATOM 207 C GLY A 17 15.956 1.906 -4.217 1.00 0.00 C ATOM 208 O GLY A 17 15.164 2.751 -4.634 1.00 0.00 O ATOM 0 H GLY A 17 17.709 4.182 -2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 17 17.987 2.129 -3.581 1.00 0.00 H new ATOM 0 HA3 GLY A 17 16.896 1.586 -2.321 1.00 0.00 H new ATOM 212 N GLU A 18 15.966 0.648 -4.646 1.00 0.00 N ATOM 213 CA GLU A 18 15.024 0.178 -5.655 1.00 0.00 C ATOM 214 C GLU A 18 13.590 0.256 -5.140 1.00 0.00 C ATOM 215 O GLU A 18 13.220 -0.441 -4.196 1.00 0.00 O ATOM 216 CB GLU A 18 15.354 -1.259 -6.062 1.00 0.00 C ATOM 217 CG GLU A 18 16.332 -1.354 -7.222 1.00 0.00 C ATOM 218 CD GLU A 18 16.128 -2.604 -8.056 1.00 0.00 C ATOM 219 OE1 GLU A 18 16.572 -3.687 -7.621 1.00 0.00 O ATOM 220 OE2 GLU A 18 15.524 -2.499 -9.143 1.00 0.00 O ATOM 0 H GLU A 18 16.615 -0.064 -4.311 1.00 0.00 H new ATOM 0 HA GLU A 18 15.113 0.825 -6.528 1.00 0.00 H new ATOM 0 HB2 GLU A 18 15.770 -1.785 -5.203 1.00 0.00 H new ATOM 0 HB3 GLU A 18 14.431 -1.772 -6.333 1.00 0.00 H new ATOM 0 HG2 GLU A 18 16.222 -0.476 -7.858 1.00 0.00 H new ATOM 0 HG3 GLU A 18 17.351 -1.342 -6.835 1.00 0.00 H new ATOM 227 N MET A 19 12.788 1.110 -5.767 1.00 0.00 N ATOM 228 CA MET A 19 11.394 1.279 -5.372 1.00 0.00 C ATOM 229 C MET A 19 10.455 0.852 -6.496 1.00 0.00 C ATOM 230 O MET A 19 10.790 0.966 -7.675 1.00 0.00 O ATOM 231 CB MET A 19 11.123 2.736 -4.991 1.00 0.00 C ATOM 232 CG MET A 19 11.855 3.182 -3.736 1.00 0.00 C ATOM 233 SD MET A 19 10.971 4.474 -2.839 1.00 0.00 S ATOM 234 CE MET A 19 9.538 3.566 -2.264 1.00 0.00 C ATOM 0 H MET A 19 13.079 1.695 -6.550 1.00 0.00 H new ATOM 0 HA MET A 19 11.208 0.644 -4.506 1.00 0.00 H new ATOM 0 HB2 MET A 19 11.415 3.380 -5.820 1.00 0.00 H new ATOM 0 HB3 MET A 19 10.051 2.871 -4.844 1.00 0.00 H new ATOM 0 HG2 MET A 19 12.000 2.324 -3.080 1.00 0.00 H new ATOM 0 HG3 MET A 19 12.846 3.546 -4.008 1.00 0.00 H new ATOM 0 HE1 MET A 19 8.975 4.181 -1.562 1.00 0.00 H new ATOM 0 HE2 MET A 19 8.903 3.312 -3.113 1.00 0.00 H new ATOM 0 HE3 MET A 19 9.862 2.652 -1.767 1.00 0.00 H new ATOM 244 N VAL A 20 9.279 0.359 -6.123 1.00 0.00 N ATOM 245 CA VAL A 20 8.291 -0.085 -7.100 1.00 0.00 C ATOM 246 C VAL A 20 7.019 0.750 -7.014 1.00 0.00 C ATOM 247 O VAL A 20 6.250 0.634 -6.060 1.00 0.00 O ATOM 248 CB VAL A 20 7.932 -1.569 -6.900 1.00 0.00 C ATOM 249 CG1 VAL A 20 7.641 -1.856 -5.435 1.00 0.00 C ATOM 250 CG2 VAL A 20 6.746 -1.952 -7.772 1.00 0.00 C ATOM 0 H VAL A 20 8.986 0.257 -5.151 1.00 0.00 H new ATOM 0 HA VAL A 20 8.740 0.043 -8.085 1.00 0.00 H new ATOM 0 HB VAL A 20 8.787 -2.175 -7.201 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.389 -2.910 -5.314 1.00 0.00 H new ATOM 0 HG12 VAL A 20 8.521 -1.622 -4.837 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.803 -1.242 -5.103 1.00 0.00 H new ATOM 0 HG21 VAL A 20 6.506 -3.004 -7.618 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.885 -1.340 -7.504 1.00 0.00 H new ATOM 0 HG23 VAL A 20 6.996 -1.787 -8.820 1.00 0.00 H new ATOM 260 N GLY A 21 6.803 1.595 -8.018 1.00 0.00 N ATOM 261 CA GLY A 21 5.622 2.438 -8.037 1.00 0.00 C ATOM 262 C GLY A 21 4.343 1.641 -8.199 1.00 0.00 C ATOM 263 O GLY A 21 4.172 0.920 -9.183 1.00 0.00 O ATOM 0 H GLY A 21 7.425 1.711 -8.818 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.574 3.012 -7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.705 3.156 -8.853 1.00 0.00 H new ATOM 267 N CYS A 22 3.441 1.768 -7.232 1.00 0.00 N ATOM 268 CA CYS A 22 2.172 1.053 -7.270 1.00 0.00 C ATOM 269 C CYS A 22 1.521 1.171 -8.645 1.00 0.00 C ATOM 270 O CYS A 22 1.508 2.246 -9.246 1.00 0.00 O ATOM 271 CB CYS A 22 1.224 1.594 -6.197 1.00 0.00 C ATOM 272 SG CYS A 22 -0.365 0.710 -6.094 1.00 0.00 S ATOM 0 H CYS A 22 3.566 2.361 -6.411 1.00 0.00 H new ATOM 0 HA CYS A 22 2.372 0.000 -7.071 1.00 0.00 H new ATOM 0 HB2 CYS A 22 1.721 1.540 -5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.029 2.648 -6.397 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.603 0.388 -4.857 1.00 0.00 H new ATOM 277 N ASP A 23 0.983 0.061 -9.137 1.00 0.00 N ATOM 278 CA ASP A 23 0.330 0.040 -10.440 1.00 0.00 C ATOM 279 C ASP A 23 -0.833 1.026 -10.481 1.00 0.00 C ATOM 280 O ASP A 23 -1.171 1.558 -11.537 1.00 0.00 O ATOM 281 CB ASP A 23 -0.169 -1.370 -10.762 1.00 0.00 C ATOM 282 CG ASP A 23 -0.247 -1.630 -12.254 1.00 0.00 C ATOM 283 OD1 ASP A 23 0.716 -1.281 -12.968 1.00 0.00 O ATOM 284 OD2 ASP A 23 -1.272 -2.182 -12.707 1.00 0.00 O ATOM 0 H ASP A 23 0.986 -0.837 -8.653 1.00 0.00 H new ATOM 0 HA ASP A 23 1.062 0.338 -11.190 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.496 -2.101 -10.303 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.155 -1.513 -10.319 1.00 0.00 H new ATOM 289 N ASN A 24 -1.442 1.263 -9.324 1.00 0.00 N ATOM 290 CA ASN A 24 -2.569 2.184 -9.228 1.00 0.00 C ATOM 291 C ASN A 24 -2.085 3.628 -9.131 1.00 0.00 C ATOM 292 O ASN A 24 -1.419 4.006 -8.168 1.00 0.00 O ATOM 293 CB ASN A 24 -3.432 1.842 -8.012 1.00 0.00 C ATOM 294 CG ASN A 24 -4.717 2.646 -7.970 1.00 0.00 C ATOM 295 OD1 ASN A 24 -5.138 3.216 -8.976 1.00 0.00 O ATOM 296 ND2 ASN A 24 -5.346 2.695 -6.801 1.00 0.00 N ATOM 0 H ASN A 24 -1.174 0.830 -8.440 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.169 2.080 -10.132 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -3.672 0.779 -8.028 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.861 2.026 -7.102 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.215 3.221 -6.711 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -4.960 2.207 -5.993 1.00 0.00 H new ATOM 303 N GLN A 25 -2.426 4.429 -10.136 1.00 0.00 N ATOM 304 CA GLN A 25 -2.026 5.831 -10.164 1.00 0.00 C ATOM 305 C GLN A 25 -2.786 6.635 -9.115 1.00 0.00 C ATOM 306 O GLN A 25 -2.446 7.784 -8.832 1.00 0.00 O ATOM 307 CB GLN A 25 -2.267 6.424 -11.553 1.00 0.00 C ATOM 308 CG GLN A 25 -1.257 7.491 -11.943 1.00 0.00 C ATOM 309 CD GLN A 25 -1.825 8.503 -12.919 1.00 0.00 C ATOM 310 OE1 GLN A 25 -3.037 8.707 -12.984 1.00 0.00 O ATOM 311 NE2 GLN A 25 -0.949 9.144 -13.684 1.00 0.00 N ATOM 0 H GLN A 25 -2.978 4.131 -10.941 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.962 5.884 -9.934 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -2.239 5.622 -12.291 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.268 6.854 -11.587 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -0.916 8.008 -11.046 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.383 7.014 -12.387 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.047 8.943 -13.597 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -1.272 9.837 -14.359 1.00 0.00 H new ATOM 320 N ASP A 26 -3.817 6.024 -8.542 1.00 0.00 N ATOM 321 CA ASP A 26 -4.626 6.683 -7.523 1.00 0.00 C ATOM 322 C ASP A 26 -4.033 6.467 -6.134 1.00 0.00 C ATOM 323 O ASP A 26 -4.593 6.911 -5.132 1.00 0.00 O ATOM 324 CB ASP A 26 -6.063 6.160 -7.565 1.00 0.00 C ATOM 325 CG ASP A 26 -6.737 6.425 -8.897 1.00 0.00 C ATOM 326 OD1 ASP A 26 -6.386 7.431 -9.549 1.00 0.00 O ATOM 327 OD2 ASP A 26 -7.615 5.627 -9.287 1.00 0.00 O ATOM 0 H ASP A 26 -4.112 5.074 -8.766 1.00 0.00 H new ATOM 0 HA ASP A 26 -4.631 7.752 -7.734 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -6.062 5.088 -7.368 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -6.641 6.630 -6.769 1.00 0.00 H new ATOM 332 N CYS A 27 -2.897 5.780 -6.082 1.00 0.00 N ATOM 333 CA CYS A 27 -2.228 5.502 -4.817 1.00 0.00 C ATOM 334 C CYS A 27 -1.675 6.784 -4.201 1.00 0.00 C ATOM 335 O CYS A 27 -1.070 7.616 -4.876 1.00 0.00 O ATOM 336 CB CYS A 27 -1.096 4.494 -5.025 1.00 0.00 C ATOM 337 SG CYS A 27 -0.801 3.402 -3.597 1.00 0.00 S ATOM 0 H CYS A 27 -2.420 5.405 -6.902 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.962 5.078 -4.132 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.326 3.881 -5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.178 5.036 -5.250 1.00 0.00 H new ATOM 0 HG CYS A 27 -1.739 2.504 -3.536 1.00 0.00 H new ATOM 342 N PRO A 28 -1.888 6.948 -2.886 1.00 0.00 N ATOM 343 CA PRO A 28 -1.419 8.125 -2.150 1.00 0.00 C ATOM 344 C PRO A 28 0.099 8.153 -2.007 1.00 0.00 C ATOM 345 O PRO A 28 0.678 9.174 -1.633 1.00 0.00 O ATOM 346 CB PRO A 28 -2.082 7.973 -0.778 1.00 0.00 C ATOM 347 CG PRO A 28 -2.320 6.509 -0.633 1.00 0.00 C ATOM 348 CD PRO A 28 -2.602 5.996 -2.018 1.00 0.00 C ATOM 0 HA PRO A 28 -1.673 9.053 -2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -1.438 8.350 0.017 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.016 8.533 -0.725 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -1.450 6.013 -0.203 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -3.160 6.314 0.034 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -2.236 4.978 -2.152 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -3.671 5.981 -2.231 1.00 0.00 H new ATOM 356 N ILE A 29 0.738 7.028 -2.309 1.00 0.00 N ATOM 357 CA ILE A 29 2.189 6.925 -2.216 1.00 0.00 C ATOM 358 C ILE A 29 2.813 6.692 -3.588 1.00 0.00 C ATOM 359 O ILE A 29 3.686 7.443 -4.019 1.00 0.00 O ATOM 360 CB ILE A 29 2.613 5.786 -1.271 1.00 0.00 C ATOM 361 CG1 ILE A 29 1.797 5.836 0.023 1.00 0.00 C ATOM 362 CG2 ILE A 29 4.102 5.875 -0.969 1.00 0.00 C ATOM 363 CD1 ILE A 29 1.800 4.533 0.790 1.00 0.00 C ATOM 0 H ILE A 29 0.274 6.175 -2.620 1.00 0.00 H new ATOM 0 HA ILE A 29 2.547 7.872 -1.813 1.00 0.00 H new ATOM 0 HB ILE A 29 2.418 4.834 -1.764 1.00 0.00 H new ATOM 0 HG12 ILE A 29 2.193 6.625 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.768 6.105 -0.216 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.387 5.063 -0.300 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.667 5.795 -1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 29 4.320 6.831 -0.493 1.00 0.00 H new ATOM 0 HD11 ILE A 29 1.202 4.642 1.695 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.377 3.744 0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 29 2.823 4.272 1.060 1.00 0.00 H new ATOM 375 N GLU A 30 2.356 5.646 -4.269 1.00 0.00 N ATOM 376 CA GLU A 30 2.869 5.314 -5.593 1.00 0.00 C ATOM 377 C GLU A 30 4.351 4.959 -5.529 1.00 0.00 C ATOM 378 O GLU A 30 5.076 5.093 -6.515 1.00 0.00 O ATOM 379 CB GLU A 30 2.655 6.485 -6.555 1.00 0.00 C ATOM 380 CG GLU A 30 1.219 6.979 -6.603 1.00 0.00 C ATOM 381 CD GLU A 30 0.966 7.928 -7.759 1.00 0.00 C ATOM 382 OE1 GLU A 30 1.330 7.579 -8.902 1.00 0.00 O ATOM 383 OE2 GLU A 30 0.406 9.018 -7.521 1.00 0.00 O ATOM 0 H GLU A 30 1.632 5.014 -3.926 1.00 0.00 H new ATOM 0 HA GLU A 30 2.321 4.446 -5.960 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.304 7.309 -6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.960 6.182 -7.557 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.547 6.124 -6.686 1.00 0.00 H new ATOM 0 HG3 GLU A 30 0.980 7.482 -5.666 1.00 0.00 H new ATOM 390 N TRP A 31 4.794 4.506 -4.362 1.00 0.00 N ATOM 391 CA TRP A 31 6.191 4.131 -4.168 1.00 0.00 C ATOM 392 C TRP A 31 6.359 3.293 -2.906 1.00 0.00 C ATOM 393 O TRP A 31 5.963 3.708 -1.816 1.00 0.00 O ATOM 394 CB TRP A 31 7.069 5.381 -4.087 1.00 0.00 C ATOM 395 CG TRP A 31 7.118 6.157 -5.368 1.00 0.00 C ATOM 396 CD1 TRP A 31 6.353 7.239 -5.701 1.00 0.00 C ATOM 397 CD2 TRP A 31 7.975 5.909 -6.488 1.00 0.00 C ATOM 398 NE1 TRP A 31 6.683 7.678 -6.960 1.00 0.00 N ATOM 399 CE2 TRP A 31 7.676 6.880 -7.464 1.00 0.00 C ATOM 400 CE3 TRP A 31 8.967 4.964 -6.760 1.00 0.00 C ATOM 401 CZ2 TRP A 31 8.334 6.929 -8.690 1.00 0.00 C ATOM 402 CZ3 TRP A 31 9.619 5.013 -7.978 1.00 0.00 C ATOM 403 CH2 TRP A 31 9.301 5.991 -8.930 1.00 0.00 C ATOM 0 H TRP A 31 4.207 4.389 -3.536 1.00 0.00 H new ATOM 0 HA TRP A 31 6.503 3.532 -5.023 1.00 0.00 H new ATOM 0 HB2 TRP A 31 6.695 6.028 -3.293 1.00 0.00 H new ATOM 0 HB3 TRP A 31 8.081 5.088 -3.809 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.600 7.684 -5.068 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.258 8.470 -7.442 1.00 0.00 H new ATOM 0 HE3 TRP A 31 9.220 4.208 -6.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.090 7.681 -9.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 10.386 4.286 -8.200 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.830 6.005 -9.872 1.00 0.00 H new ATOM 414 N PHE A 32 6.950 2.113 -3.059 1.00 0.00 N ATOM 415 CA PHE A 32 7.171 1.216 -1.930 1.00 0.00 C ATOM 416 C PHE A 32 8.505 0.489 -2.066 1.00 0.00 C ATOM 417 O PHE A 32 8.888 0.069 -3.158 1.00 0.00 O ATOM 418 CB PHE A 32 6.031 0.200 -1.828 1.00 0.00 C ATOM 419 CG PHE A 32 4.678 0.832 -1.661 1.00 0.00 C ATOM 420 CD1 PHE A 32 4.065 1.477 -2.723 1.00 0.00 C ATOM 421 CD2 PHE A 32 4.021 0.780 -0.443 1.00 0.00 C ATOM 422 CE1 PHE A 32 2.820 2.059 -2.573 1.00 0.00 C ATOM 423 CE2 PHE A 32 2.776 1.360 -0.287 1.00 0.00 C ATOM 424 CZ PHE A 32 2.175 2.001 -1.353 1.00 0.00 C ATOM 0 H PHE A 32 7.285 1.755 -3.954 1.00 0.00 H new ATOM 0 HA PHE A 32 7.196 1.816 -1.020 1.00 0.00 H new ATOM 0 HB2 PHE A 32 6.026 -0.419 -2.725 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.220 -0.463 -0.984 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.565 1.526 -3.679 1.00 0.00 H new ATOM 0 HD2 PHE A 32 4.486 0.281 0.394 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.352 2.558 -3.409 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.273 1.312 0.668 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.203 2.456 -1.233 1.00 0.00 H new ATOM 434 N HIS A 33 9.210 0.344 -0.948 1.00 0.00 N ATOM 435 CA HIS A 33 10.502 -0.333 -0.941 1.00 0.00 C ATOM 436 C HIS A 33 10.335 -1.825 -1.211 1.00 0.00 C ATOM 437 O HIS A 33 9.301 -2.412 -0.890 1.00 0.00 O ATOM 438 CB HIS A 33 11.205 -0.121 0.400 1.00 0.00 C ATOM 439 CG HIS A 33 11.405 1.322 0.750 1.00 0.00 C ATOM 440 ND1 HIS A 33 11.615 2.403 -0.037 1.00 0.00 N flip ATOM 441 CD2 HIS A 33 11.402 1.789 2.047 1.00 0.00 C flip ATOM 442 CE1 HIS A 33 11.733 3.492 0.791 1.00 0.00 C flip ATOM 443 NE2 HIS A 33 11.601 3.095 2.043 1.00 0.00 N flip ATOM 0 H HIS A 33 8.908 0.686 -0.036 1.00 0.00 H new ATOM 0 HA HIS A 33 11.113 0.096 -1.735 1.00 0.00 H new ATOM 0 HB2 HIS A 33 10.621 -0.600 1.186 1.00 0.00 H new ATOM 0 HB3 HIS A 33 12.175 -0.618 0.375 1.00 0.00 H new ATOM 0 HD2 HIS A 33 11.259 1.182 2.929 1.00 0.00 H new ATOM 0 HE1 HIS A 33 11.906 4.509 0.470 1.00 0.00 H new ATOM 0 HE2 HIS A 33 11.645 3.695 2.867 1.00 0.00 H new ATOM 451 N TYR A 34 11.357 -2.433 -1.802 1.00 0.00 N ATOM 452 CA TYR A 34 11.323 -3.856 -2.118 1.00 0.00 C ATOM 453 C TYR A 34 11.360 -4.697 -0.846 1.00 0.00 C ATOM 454 O TYR A 34 10.730 -5.751 -0.766 1.00 0.00 O ATOM 455 CB TYR A 34 12.498 -4.227 -3.023 1.00 0.00 C ATOM 456 CG TYR A 34 12.265 -3.906 -4.482 1.00 0.00 C ATOM 457 CD1 TYR A 34 11.450 -2.846 -4.858 1.00 0.00 C ATOM 458 CD2 TYR A 34 12.860 -4.663 -5.484 1.00 0.00 C ATOM 459 CE1 TYR A 34 11.233 -2.549 -6.190 1.00 0.00 C ATOM 460 CE2 TYR A 34 12.650 -4.373 -6.818 1.00 0.00 C ATOM 461 CZ TYR A 34 11.835 -3.315 -7.166 1.00 0.00 C ATOM 462 OH TYR A 34 11.623 -3.022 -8.494 1.00 0.00 O ATOM 0 H TYR A 34 12.220 -1.962 -2.072 1.00 0.00 H new ATOM 0 HA TYR A 34 10.390 -4.064 -2.642 1.00 0.00 H new ATOM 0 HB2 TYR A 34 13.389 -3.700 -2.682 1.00 0.00 H new ATOM 0 HB3 TYR A 34 12.700 -5.293 -2.922 1.00 0.00 H new ATOM 0 HD1 TYR A 34 10.978 -2.244 -4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 34 13.498 -5.492 -5.215 1.00 0.00 H new ATOM 0 HE1 TYR A 34 10.596 -1.722 -6.465 1.00 0.00 H new ATOM 0 HE2 TYR A 34 13.121 -4.971 -7.584 1.00 0.00 H new ATOM 0 HH TYR A 34 12.120 -3.656 -9.052 1.00 0.00 H new ATOM 472 N GLY A 35 12.103 -4.222 0.149 1.00 0.00 N ATOM 473 CA GLY A 35 12.209 -4.941 1.405 1.00 0.00 C ATOM 474 C GLY A 35 10.983 -4.766 2.279 1.00 0.00 C ATOM 475 O GLY A 35 10.676 -5.620 3.111 1.00 0.00 O ATOM 0 H GLY A 35 12.634 -3.352 0.108 1.00 0.00 H new ATOM 0 HA2 GLY A 35 12.358 -6.001 1.201 1.00 0.00 H new ATOM 0 HA3 GLY A 35 13.089 -4.594 1.946 1.00 0.00 H new ATOM 479 N CYS A 36 10.279 -3.654 2.092 1.00 0.00 N ATOM 480 CA CYS A 36 9.081 -3.367 2.871 1.00 0.00 C ATOM 481 C CYS A 36 7.894 -4.181 2.363 1.00 0.00 C ATOM 482 O CYS A 36 7.079 -4.666 3.148 1.00 0.00 O ATOM 483 CB CYS A 36 8.752 -1.874 2.809 1.00 0.00 C ATOM 484 SG CYS A 36 9.694 -0.856 3.991 1.00 0.00 S ATOM 0 H CYS A 36 10.518 -2.937 1.407 1.00 0.00 H new ATOM 0 HA CYS A 36 9.276 -3.647 3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.945 -1.512 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.687 -1.739 2.998 1.00 0.00 H new ATOM 0 HG CYS A 36 9.394 0.397 3.820 1.00 0.00 H new ATOM 489 N VAL A 37 7.805 -4.328 1.045 1.00 0.00 N ATOM 490 CA VAL A 37 6.720 -5.085 0.432 1.00 0.00 C ATOM 491 C VAL A 37 7.135 -6.528 0.170 1.00 0.00 C ATOM 492 O VAL A 37 6.291 -7.408 0.007 1.00 0.00 O ATOM 493 CB VAL A 37 6.268 -4.444 -0.894 1.00 0.00 C ATOM 494 CG1 VAL A 37 5.988 -2.961 -0.702 1.00 0.00 C ATOM 495 CG2 VAL A 37 7.316 -4.662 -1.975 1.00 0.00 C ATOM 0 H VAL A 37 8.471 -3.933 0.381 1.00 0.00 H new ATOM 0 HA VAL A 37 5.888 -5.072 1.136 1.00 0.00 H new ATOM 0 HB VAL A 37 5.344 -4.925 -1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.670 -2.525 -1.649 1.00 0.00 H new ATOM 0 HG12 VAL A 37 5.199 -2.833 0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 37 6.894 -2.461 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 37 6.981 -4.203 -2.905 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.258 -4.209 -1.666 1.00 0.00 H new ATOM 0 HG23 VAL A 37 7.462 -5.731 -2.130 1.00 0.00 H new ATOM 505 N GLY A 38 8.443 -6.764 0.132 1.00 0.00 N ATOM 506 CA GLY A 38 8.949 -8.103 -0.110 1.00 0.00 C ATOM 507 C GLY A 38 9.015 -8.440 -1.586 1.00 0.00 C ATOM 508 O GLY A 38 8.215 -9.232 -2.086 1.00 0.00 O ATOM 0 H GLY A 38 9.161 -6.052 0.264 1.00 0.00 H new ATOM 0 HA2 GLY A 38 9.944 -8.196 0.326 1.00 0.00 H new ATOM 0 HA3 GLY A 38 8.310 -8.826 0.396 1.00 0.00 H new ATOM 512 N LEU A 39 9.968 -7.836 -2.287 1.00 0.00 N ATOM 513 CA LEU A 39 10.135 -8.075 -3.716 1.00 0.00 C ATOM 514 C LEU A 39 11.601 -8.322 -4.060 1.00 0.00 C ATOM 515 O LEU A 39 12.307 -7.416 -4.505 1.00 0.00 O ATOM 516 CB LEU A 39 9.605 -6.885 -4.517 1.00 0.00 C ATOM 517 CG LEU A 39 8.094 -6.855 -4.754 1.00 0.00 C ATOM 518 CD1 LEU A 39 7.676 -5.525 -5.361 1.00 0.00 C ATOM 519 CD2 LEU A 39 7.672 -8.009 -5.652 1.00 0.00 C ATOM 0 H LEU A 39 10.637 -7.177 -1.889 1.00 0.00 H new ATOM 0 HA LEU A 39 9.565 -8.966 -3.979 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.890 -5.969 -4.000 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.105 -6.873 -5.486 1.00 0.00 H new ATOM 0 HG LEU A 39 7.592 -6.967 -3.793 1.00 0.00 H new ATOM 0 HD11 LEU A 39 6.598 -5.522 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 39 7.944 -4.715 -4.682 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.186 -5.383 -6.314 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.594 -7.972 -5.810 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.182 -7.929 -6.612 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.937 -8.954 -5.178 1.00 0.00 H new ATOM 531 N THR A 40 12.053 -9.555 -3.852 1.00 0.00 N ATOM 532 CA THR A 40 13.434 -9.921 -4.141 1.00 0.00 C ATOM 533 C THR A 40 13.891 -9.336 -5.472 1.00 0.00 C ATOM 534 O THR A 40 15.073 -9.052 -5.662 1.00 0.00 O ATOM 535 CB THR A 40 13.613 -11.450 -4.177 1.00 0.00 C ATOM 536 OG1 THR A 40 12.856 -12.007 -5.257 1.00 0.00 O ATOM 537 CG2 THR A 40 13.170 -12.078 -2.864 1.00 0.00 C ATOM 0 H THR A 40 11.483 -10.317 -3.485 1.00 0.00 H new ATOM 0 HA THR A 40 14.045 -9.509 -3.338 1.00 0.00 H new ATOM 0 HB THR A 40 14.671 -11.666 -4.326 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.977 -12.979 -5.274 1.00 0.00 H new ATOM 0 HG21 THR A 40 13.306 -13.158 -2.913 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.768 -11.674 -2.047 1.00 0.00 H new ATOM 0 HG23 THR A 40 12.118 -11.852 -2.689 1.00 0.00 H new ATOM 545 N GLU A 41 12.947 -9.157 -6.390 1.00 0.00 N ATOM 546 CA GLU A 41 13.255 -8.604 -7.704 1.00 0.00 C ATOM 547 C GLU A 41 12.021 -7.955 -8.325 1.00 0.00 C ATOM 548 O GLU A 41 10.946 -7.942 -7.726 1.00 0.00 O ATOM 549 CB GLU A 41 13.788 -9.700 -8.630 1.00 0.00 C ATOM 550 CG GLU A 41 12.695 -10.539 -9.272 1.00 0.00 C ATOM 551 CD GLU A 41 13.148 -11.955 -9.571 1.00 0.00 C ATOM 552 OE1 GLU A 41 14.335 -12.141 -9.909 1.00 0.00 O ATOM 553 OE2 GLU A 41 12.313 -12.878 -9.467 1.00 0.00 O ATOM 0 H GLU A 41 11.963 -9.387 -6.249 1.00 0.00 H new ATOM 0 HA GLU A 41 14.021 -7.839 -7.577 1.00 0.00 H new ATOM 0 HB2 GLU A 41 14.390 -9.241 -9.414 1.00 0.00 H new ATOM 0 HB3 GLU A 41 14.450 -10.354 -8.062 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.830 -10.570 -8.610 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.372 -10.062 -10.197 1.00 0.00 H new ATOM 560 N ALA A 42 12.186 -7.415 -9.528 1.00 0.00 N ATOM 561 CA ALA A 42 11.086 -6.765 -10.230 1.00 0.00 C ATOM 562 C ALA A 42 9.947 -7.744 -10.493 1.00 0.00 C ATOM 563 O ALA A 42 10.157 -8.876 -10.930 1.00 0.00 O ATOM 564 CB ALA A 42 11.579 -6.162 -11.538 1.00 0.00 C ATOM 0 H ALA A 42 13.070 -7.415 -10.037 1.00 0.00 H new ATOM 0 HA ALA A 42 10.703 -5.966 -9.595 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.748 -5.680 -12.052 1.00 0.00 H new ATOM 0 HB2 ALA A 42 12.354 -5.424 -11.329 1.00 0.00 H new ATOM 0 HB3 ALA A 42 11.989 -6.950 -12.170 1.00 0.00 H new ATOM 570 N PRO A 43 8.711 -7.301 -10.220 1.00 0.00 N ATOM 571 CA PRO A 43 7.513 -8.123 -10.419 1.00 0.00 C ATOM 572 C PRO A 43 7.210 -8.357 -11.895 1.00 0.00 C ATOM 573 O PRO A 43 6.645 -7.495 -12.568 1.00 0.00 O ATOM 574 CB PRO A 43 6.402 -7.295 -9.769 1.00 0.00 C ATOM 575 CG PRO A 43 6.891 -5.889 -9.834 1.00 0.00 C ATOM 576 CD PRO A 43 8.386 -5.964 -9.697 1.00 0.00 C ATOM 0 HA PRO A 43 7.626 -9.119 -9.991 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.458 -7.411 -10.302 1.00 0.00 H new ATOM 0 HB3 PRO A 43 6.227 -7.606 -8.739 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.609 -5.421 -10.777 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.456 -5.287 -9.036 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.881 -5.178 -10.267 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.700 -5.851 -8.659 1.00 0.00 H new ATOM 584 N LYS A 44 7.588 -9.530 -12.393 1.00 0.00 N ATOM 585 CA LYS A 44 7.354 -9.879 -13.789 1.00 0.00 C ATOM 586 C LYS A 44 6.045 -9.277 -14.290 1.00 0.00 C ATOM 587 O LYS A 44 6.037 -8.470 -15.218 1.00 0.00 O ATOM 588 CB LYS A 44 7.325 -11.400 -13.958 1.00 0.00 C ATOM 589 CG LYS A 44 7.865 -11.874 -15.296 1.00 0.00 C ATOM 590 CD LYS A 44 7.196 -13.164 -15.742 1.00 0.00 C ATOM 591 CE LYS A 44 7.927 -14.385 -15.206 1.00 0.00 C ATOM 592 NZ LYS A 44 7.550 -14.684 -13.797 1.00 0.00 N ATOM 0 H LYS A 44 8.058 -10.255 -11.850 1.00 0.00 H new ATOM 0 HA LYS A 44 8.172 -9.468 -14.381 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.908 -11.857 -13.158 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.299 -11.750 -13.845 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.705 -11.101 -16.048 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.941 -12.028 -15.221 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.162 -13.177 -15.397 1.00 0.00 H new ATOM 0 HD3 LYS A 44 7.169 -13.204 -16.831 1.00 0.00 H new ATOM 0 HE2 LYS A 44 7.701 -15.248 -15.833 1.00 0.00 H new ATOM 0 HE3 LYS A 44 9.003 -14.220 -15.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.830 -15.657 -13.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 8.035 -14.020 -13.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.521 -14.583 -13.684 1.00 0.00 H new ATOM 606 N GLY A 45 4.940 -9.673 -13.666 1.00 0.00 N ATOM 607 CA GLY A 45 3.641 -9.161 -14.062 1.00 0.00 C ATOM 608 C GLY A 45 3.310 -7.842 -13.392 1.00 0.00 C ATOM 609 O GLY A 45 4.185 -6.998 -13.199 1.00 0.00 O ATOM 0 H GLY A 45 4.921 -10.339 -12.894 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.619 -9.031 -15.144 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.874 -9.894 -13.814 1.00 0.00 H new ATOM 613 N LYS A 46 2.042 -7.662 -13.038 1.00 0.00 N ATOM 614 CA LYS A 46 1.595 -6.436 -12.387 1.00 0.00 C ATOM 615 C LYS A 46 1.697 -6.558 -10.870 1.00 0.00 C ATOM 616 O LYS A 46 1.392 -7.606 -10.301 1.00 0.00 O ATOM 617 CB LYS A 46 0.154 -6.117 -12.788 1.00 0.00 C ATOM 618 CG LYS A 46 -0.007 -5.776 -14.260 1.00 0.00 C ATOM 619 CD LYS A 46 0.455 -4.359 -14.558 1.00 0.00 C ATOM 620 CE LYS A 46 1.894 -4.333 -15.049 1.00 0.00 C ATOM 621 NZ LYS A 46 1.974 -4.397 -16.534 1.00 0.00 N ATOM 0 H LYS A 46 1.305 -8.350 -13.191 1.00 0.00 H new ATOM 0 HA LYS A 46 2.244 -5.623 -12.713 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -0.478 -6.973 -12.551 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.204 -5.280 -12.189 1.00 0.00 H new ATOM 0 HG2 LYS A 46 0.566 -6.481 -14.862 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.052 -5.887 -14.548 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.195 -3.914 -15.311 1.00 0.00 H new ATOM 0 HD3 LYS A 46 0.365 -3.749 -13.659 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.381 -3.423 -14.698 1.00 0.00 H new ATOM 0 HE3 LYS A 46 2.440 -5.173 -14.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 2.971 -4.377 -16.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 1.532 -5.277 -16.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 1.475 -3.582 -16.944 1.00 0.00 H new ATOM 635 N TRP A 47 2.125 -5.481 -10.222 1.00 0.00 N ATOM 636 CA TRP A 47 2.265 -5.468 -8.770 1.00 0.00 C ATOM 637 C TRP A 47 1.408 -4.369 -8.151 1.00 0.00 C ATOM 638 O TRP A 47 1.398 -3.233 -8.627 1.00 0.00 O ATOM 639 CB TRP A 47 3.730 -5.269 -8.380 1.00 0.00 C ATOM 640 CG TRP A 47 3.948 -5.210 -6.899 1.00 0.00 C ATOM 641 CD1 TRP A 47 4.197 -6.262 -6.064 1.00 0.00 C ATOM 642 CD2 TRP A 47 3.933 -4.038 -6.076 1.00 0.00 C ATOM 643 NE1 TRP A 47 4.338 -5.814 -4.773 1.00 0.00 N ATOM 644 CE2 TRP A 47 4.182 -4.454 -4.754 1.00 0.00 C ATOM 645 CE3 TRP A 47 3.737 -2.678 -6.329 1.00 0.00 C ATOM 646 CZ2 TRP A 47 4.237 -3.557 -3.690 1.00 0.00 C ATOM 647 CZ3 TRP A 47 3.792 -1.789 -5.272 1.00 0.00 C ATOM 648 CH2 TRP A 47 4.041 -2.231 -3.966 1.00 0.00 C ATOM 0 H TRP A 47 2.381 -4.606 -10.678 1.00 0.00 H new ATOM 0 HA TRP A 47 1.922 -6.430 -8.388 1.00 0.00 H new ATOM 0 HB2 TRP A 47 4.323 -6.084 -8.795 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.096 -4.347 -8.831 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.272 -7.294 -6.373 1.00 0.00 H new ATOM 0 HE1 TRP A 47 4.528 -6.400 -3.960 1.00 0.00 H new ATOM 0 HE3 TRP A 47 3.546 -2.328 -7.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 4.428 -3.896 -2.682 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 3.640 -0.736 -5.456 1.00 0.00 H new ATOM 0 HH2 TRP A 47 4.079 -1.511 -3.162 1.00 0.00 H new ATOM 659 N TYR A 48 0.690 -4.714 -7.088 1.00 0.00 N ATOM 660 CA TYR A 48 -0.173 -3.757 -6.405 1.00 0.00 C ATOM 661 C TYR A 48 0.150 -3.699 -4.915 1.00 0.00 C ATOM 662 O TYR A 48 0.011 -4.691 -4.199 1.00 0.00 O ATOM 663 CB TYR A 48 -1.643 -4.129 -6.606 1.00 0.00 C ATOM 664 CG TYR A 48 -2.132 -3.921 -8.021 1.00 0.00 C ATOM 665 CD1 TYR A 48 -2.012 -4.925 -8.974 1.00 0.00 C ATOM 666 CD2 TYR A 48 -2.716 -2.720 -8.405 1.00 0.00 C ATOM 667 CE1 TYR A 48 -2.458 -4.738 -10.268 1.00 0.00 C ATOM 668 CE2 TYR A 48 -3.166 -2.525 -9.697 1.00 0.00 C ATOM 669 CZ TYR A 48 -3.034 -3.537 -10.625 1.00 0.00 C ATOM 670 OH TYR A 48 -3.480 -3.348 -11.912 1.00 0.00 O ATOM 0 H TYR A 48 0.688 -5.649 -6.681 1.00 0.00 H new ATOM 0 HA TYR A 48 0.007 -2.772 -6.836 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.785 -5.174 -6.331 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.255 -3.535 -5.928 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -1.562 -5.868 -8.698 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -2.820 -1.925 -7.681 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.356 -5.529 -10.997 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -3.618 -1.586 -9.979 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.911 -2.689 -12.362 1.00 0.00 H new ATOM 680 N CYS A 49 0.581 -2.529 -4.455 1.00 0.00 N ATOM 681 CA CYS A 49 0.925 -2.339 -3.051 1.00 0.00 C ATOM 682 C CYS A 49 -0.100 -3.015 -2.144 1.00 0.00 C ATOM 683 O CYS A 49 -1.250 -3.238 -2.523 1.00 0.00 O ATOM 684 CB CYS A 49 1.007 -0.847 -2.722 1.00 0.00 C ATOM 685 SG CYS A 49 -0.611 -0.056 -2.446 1.00 0.00 S ATOM 0 H CYS A 49 0.700 -1.698 -5.034 1.00 0.00 H new ATOM 0 HA CYS A 49 1.898 -2.797 -2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 49 1.620 -0.716 -1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 49 1.516 -0.333 -3.538 1.00 0.00 H new ATOM 0 HG CYS A 49 -0.570 1.173 -2.867 1.00 0.00 H new ATOM 690 N PRO A 50 0.326 -3.350 -0.917 1.00 0.00 N ATOM 691 CA PRO A 50 -0.538 -4.004 0.070 1.00 0.00 C ATOM 692 C PRO A 50 -1.627 -3.074 0.594 1.00 0.00 C ATOM 693 O PRO A 50 -2.553 -3.512 1.277 1.00 0.00 O ATOM 694 CB PRO A 50 0.430 -4.382 1.194 1.00 0.00 C ATOM 695 CG PRO A 50 1.552 -3.409 1.071 1.00 0.00 C ATOM 696 CD PRO A 50 1.684 -3.114 -0.398 1.00 0.00 C ATOM 0 HA PRO A 50 -1.071 -4.854 -0.355 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.050 -4.312 2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 50 0.782 -5.408 1.085 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.344 -2.500 1.635 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.476 -3.827 1.470 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.009 -2.089 -0.574 1.00 0.00 H new ATOM 0 HD3 PRO A 50 2.415 -3.767 -0.875 1.00 0.00 H new ATOM 704 N GLN A 51 -1.509 -1.791 0.270 1.00 0.00 N ATOM 705 CA GLN A 51 -2.484 -0.800 0.710 1.00 0.00 C ATOM 706 C GLN A 51 -3.697 -0.782 -0.216 1.00 0.00 C ATOM 707 O GLN A 51 -4.805 -0.446 0.202 1.00 0.00 O ATOM 708 CB GLN A 51 -1.845 0.589 0.760 1.00 0.00 C ATOM 709 CG GLN A 51 -1.219 0.922 2.104 1.00 0.00 C ATOM 710 CD GLN A 51 -0.513 2.264 2.102 1.00 0.00 C ATOM 711 OE1 GLN A 51 0.597 2.395 2.620 1.00 0.00 O ATOM 712 NE2 GLN A 51 -1.154 3.270 1.519 1.00 0.00 N ATOM 0 H GLN A 51 -0.749 -1.413 -0.295 1.00 0.00 H new ATOM 0 HA GLN A 51 -2.817 -1.074 1.711 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.081 0.656 -0.014 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.602 1.337 0.526 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.994 0.924 2.871 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.507 0.141 2.372 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.072 3.117 1.102 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -0.728 4.196 1.488 1.00 0.00 H new ATOM 721 N CYS A 52 -3.479 -1.144 -1.475 1.00 0.00 N ATOM 722 CA CYS A 52 -4.552 -1.169 -2.461 1.00 0.00 C ATOM 723 C CYS A 52 -5.255 -2.524 -2.467 1.00 0.00 C ATOM 724 O CYS A 52 -6.468 -2.608 -2.272 1.00 0.00 O ATOM 725 CB CYS A 52 -4.000 -0.862 -3.855 1.00 0.00 C ATOM 726 SG CYS A 52 -3.681 0.906 -4.156 1.00 0.00 S ATOM 0 H CYS A 52 -2.568 -1.425 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.279 -0.404 -2.189 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -3.073 -1.417 -3.997 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -4.706 -1.225 -4.602 1.00 0.00 H new ATOM 0 HG CYS A 52 -2.569 1.040 -4.816 1.00 0.00 H new ATOM 731 N THR A 53 -4.483 -3.583 -2.692 1.00 0.00 N ATOM 732 CA THR A 53 -5.030 -4.933 -2.724 1.00 0.00 C ATOM 733 C THR A 53 -5.956 -5.180 -1.539 1.00 0.00 C ATOM 734 O THR A 53 -6.889 -5.979 -1.623 1.00 0.00 O ATOM 735 CB THR A 53 -3.912 -5.993 -2.716 1.00 0.00 C ATOM 736 OG1 THR A 53 -3.066 -5.821 -3.859 1.00 0.00 O ATOM 737 CG2 THR A 53 -4.496 -7.397 -2.717 1.00 0.00 C ATOM 0 H THR A 53 -3.477 -3.531 -2.855 1.00 0.00 H new ATOM 0 HA THR A 53 -5.598 -5.021 -3.650 1.00 0.00 H new ATOM 0 HB THR A 53 -3.325 -5.863 -1.807 1.00 0.00 H new ATOM 0 HG1 THR A 53 -2.357 -6.497 -3.846 1.00 0.00 H new ATOM 0 HG21 THR A 53 -3.687 -8.128 -2.711 1.00 0.00 H new ATOM 0 HG22 THR A 53 -5.115 -7.534 -1.830 1.00 0.00 H new ATOM 0 HG23 THR A 53 -5.105 -7.537 -3.610 1.00 0.00 H new ATOM 745 N ALA A 54 -5.694 -4.488 -0.435 1.00 0.00 N ATOM 746 CA ALA A 54 -6.507 -4.630 0.767 1.00 0.00 C ATOM 747 C ALA A 54 -7.799 -3.827 0.654 1.00 0.00 C ATOM 748 O ALA A 54 -8.860 -4.277 1.086 1.00 0.00 O ATOM 749 CB ALA A 54 -5.718 -4.195 1.993 1.00 0.00 C ATOM 0 H ALA A 54 -4.925 -3.823 -0.348 1.00 0.00 H new ATOM 0 HA ALA A 54 -6.772 -5.682 0.874 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -6.338 -4.306 2.883 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -4.827 -4.815 2.091 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -5.423 -3.151 1.885 1.00 0.00 H new ATOM 755 N ALA A 55 -7.701 -2.637 0.072 1.00 0.00 N ATOM 756 CA ALA A 55 -8.862 -1.772 -0.098 1.00 0.00 C ATOM 757 C ALA A 55 -9.792 -2.309 -1.180 1.00 0.00 C ATOM 758 O ALA A 55 -11.003 -2.404 -0.979 1.00 0.00 O ATOM 759 CB ALA A 55 -8.420 -0.355 -0.434 1.00 0.00 C ATOM 0 H ALA A 55 -6.830 -2.250 -0.290 1.00 0.00 H new ATOM 0 HA ALA A 55 -9.413 -1.755 0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -9.297 0.280 -0.558 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -7.802 0.035 0.375 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -7.844 -0.363 -1.359 1.00 0.00 H new ATOM 765 N MET A 56 -9.219 -2.657 -2.327 1.00 0.00 N ATOM 766 CA MET A 56 -9.998 -3.185 -3.441 1.00 0.00 C ATOM 767 C MET A 56 -10.781 -4.424 -3.018 1.00 0.00 C ATOM 768 O MET A 56 -11.928 -4.615 -3.424 1.00 0.00 O ATOM 769 CB MET A 56 -9.081 -3.524 -4.618 1.00 0.00 C ATOM 770 CG MET A 56 -8.348 -2.319 -5.184 1.00 0.00 C ATOM 771 SD MET A 56 -7.737 -2.601 -6.857 1.00 0.00 S ATOM 772 CE MET A 56 -6.622 -3.975 -6.583 1.00 0.00 C ATOM 0 H MET A 56 -8.218 -2.583 -2.510 1.00 0.00 H new ATOM 0 HA MET A 56 -10.707 -2.417 -3.752 1.00 0.00 H new ATOM 0 HB2 MET A 56 -8.350 -4.266 -4.296 1.00 0.00 H new ATOM 0 HB3 MET A 56 -9.674 -3.983 -5.409 1.00 0.00 H new ATOM 0 HG2 MET A 56 -9.018 -1.459 -5.186 1.00 0.00 H new ATOM 0 HG3 MET A 56 -7.510 -2.069 -4.533 1.00 0.00 H new ATOM 0 HE1 MET A 56 -6.059 -4.174 -7.495 1.00 0.00 H new ATOM 0 HE2 MET A 56 -5.931 -3.728 -5.777 1.00 0.00 H new ATOM 0 HE3 MET A 56 -7.196 -4.861 -6.310 1.00 0.00 H new ATOM 782 N LYS A 57 -10.155 -5.263 -2.201 1.00 0.00 N ATOM 783 CA LYS A 57 -10.793 -6.484 -1.721 1.00 0.00 C ATOM 784 C LYS A 57 -12.004 -6.159 -0.852 1.00 0.00 C ATOM 785 O LYS A 57 -13.092 -6.694 -1.064 1.00 0.00 O ATOM 786 CB LYS A 57 -9.794 -7.328 -0.927 1.00 0.00 C ATOM 787 CG LYS A 57 -8.995 -8.293 -1.786 1.00 0.00 C ATOM 788 CD LYS A 57 -8.423 -9.432 -0.960 1.00 0.00 C ATOM 789 CE LYS A 57 -7.173 -9.002 -0.207 1.00 0.00 C ATOM 790 NZ LYS A 57 -7.502 -8.414 1.121 1.00 0.00 N ATOM 0 H LYS A 57 -9.206 -5.120 -1.857 1.00 0.00 H new ATOM 0 HA LYS A 57 -11.131 -7.052 -2.587 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -9.105 -6.664 -0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -10.332 -7.893 -0.166 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -9.634 -8.697 -2.571 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -8.184 -7.757 -2.279 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -9.174 -9.781 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.185 -10.272 -1.612 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.517 -9.862 -0.071 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -6.624 -8.272 -0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -6.782 -7.708 1.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.435 -7.957 1.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.519 -9.166 1.839 1.00 0.00 H new