USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 515 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 45 ASN : amide:sc= 0.753 K(o=1.7,f=-9.6!) USER MOD Set 1.2: A 48 LYS NZ :NH3+ -170:sc= 0.901 (180deg=-0.76) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.0391 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 22 MET CE :methyl 152:sc= 0 (180deg=-0.645) USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= -0.209 (180deg=-1.03) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -157:sc= -0.0542 (180deg=-0.591) USER MOD Single : A 38 TYR OH : rot 115:sc= -0.276 USER MOD Single : A 39 SER OG : rot 180:sc= -0.0275 USER MOD Single : A 41 GLN :FLIP amide:sc= -2.43! C(o=-3.3!,f=-2.4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -137:sc= -0.13 (180deg=-1.06) USER MOD Single : A 70 SER OG : rot 180:sc= -0.19 USER MOD Single : A 71 SER OG : rot 180:sc= -0.962 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 0.210 3.462 -12.139 1.00 0.00 N ATOM 39 CA LEU A 16 1.632 3.768 -12.087 1.00 0.00 C ATOM 40 C LEU A 16 2.443 2.737 -12.865 1.00 0.00 C ATOM 41 O LEU A 16 1.913 1.720 -13.312 1.00 0.00 O ATOM 42 CB LEU A 16 2.118 3.793 -10.634 1.00 0.00 C ATOM 43 CG LEU A 16 1.865 5.162 -9.993 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.376 5.138 -8.561 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.618 6.260 -10.743 1.00 0.00 C ATOM 0 HA LEU A 16 1.776 4.749 -12.541 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.605 3.020 -10.062 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.183 3.562 -10.599 1.00 0.00 H new ATOM 0 HG LEU A 16 0.795 5.367 -10.028 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.201 6.108 -8.096 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.850 4.366 -8.000 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.445 4.923 -8.560 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.423 7.223 -10.270 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.688 6.052 -10.715 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.281 6.290 -11.779 1.00 0.00 H new ATOM 57 N THR A 17 3.734 3.015 -13.021 1.00 0.00 N ATOM 58 CA THR A 17 4.626 2.114 -13.745 1.00 0.00 C ATOM 59 C THR A 17 4.775 0.792 -13.003 1.00 0.00 C ATOM 60 O THR A 17 3.941 0.439 -12.169 1.00 0.00 O ATOM 61 CB THR A 17 6.001 2.765 -13.913 1.00 0.00 C ATOM 62 OG1 THR A 17 6.561 3.019 -12.633 1.00 0.00 O ATOM 63 CG2 THR A 17 5.854 4.078 -14.679 1.00 0.00 C ATOM 0 H THR A 17 4.185 3.854 -12.657 1.00 0.00 H new ATOM 0 HA THR A 17 4.193 1.918 -14.726 1.00 0.00 H new ATOM 0 HB THR A 17 6.657 2.095 -14.470 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.442 3.434 -12.738 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.833 4.541 -14.798 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.424 3.880 -15.661 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.199 4.751 -14.125 1.00 0.00 H new ATOM 71 N GLN A 18 5.841 0.066 -13.314 1.00 0.00 N ATOM 72 CA GLN A 18 6.088 -1.217 -12.672 1.00 0.00 C ATOM 73 C GLN A 18 6.232 -1.039 -11.164 1.00 0.00 C ATOM 74 O GLN A 18 5.888 -1.933 -10.391 1.00 0.00 O ATOM 75 CB GLN A 18 7.361 -1.854 -13.239 1.00 0.00 C ATOM 76 CG GLN A 18 8.553 -0.928 -12.986 1.00 0.00 C ATOM 77 CD GLN A 18 9.836 -1.583 -13.485 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.788 -2.528 -14.273 1.00 0.00 O ATOM 79 NE2 GLN A 18 10.989 -1.135 -13.069 1.00 0.00 N ATOM 0 H GLN A 18 6.543 0.341 -14.001 1.00 0.00 H new ATOM 0 HA GLN A 18 5.239 -1.871 -12.872 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.534 -2.823 -12.771 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.246 -2.032 -14.308 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.399 0.024 -13.494 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.636 -0.711 -11.921 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.027 -0.352 -12.416 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.853 -1.568 -13.397 1.00 0.00 H new ATOM 88 N GLY A 19 6.742 0.118 -10.750 1.00 0.00 N ATOM 89 CA GLY A 19 6.921 0.386 -9.330 1.00 0.00 C ATOM 90 C GLY A 19 7.249 1.854 -9.075 1.00 0.00 C ATOM 91 O GLY A 19 8.184 2.165 -8.347 1.00 0.00 O ATOM 0 H GLY A 19 7.034 0.874 -11.369 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.013 0.116 -8.790 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.723 -0.240 -8.939 1.00 0.00 H new ATOM 95 N GLU A 20 6.479 2.754 -9.674 1.00 0.00 N ATOM 96 CA GLU A 20 6.709 4.178 -9.496 1.00 0.00 C ATOM 97 C GLU A 20 6.550 4.578 -8.032 1.00 0.00 C ATOM 98 O GLU A 20 7.049 5.619 -7.611 1.00 0.00 O ATOM 99 CB GLU A 20 5.741 4.979 -10.369 1.00 0.00 C ATOM 100 CG GLU A 20 6.541 5.957 -11.221 1.00 0.00 C ATOM 101 CD GLU A 20 5.605 6.819 -12.059 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.627 6.680 -13.270 1.00 0.00 O ATOM 103 OE2 GLU A 20 4.879 7.608 -11.476 1.00 0.00 O ATOM 0 H GLU A 20 5.695 2.523 -10.284 1.00 0.00 H new ATOM 0 HA GLU A 20 7.732 4.400 -9.800 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.164 4.308 -11.006 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.028 5.518 -9.745 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.154 6.591 -10.580 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.222 5.409 -11.872 1.00 0.00 H new ATOM 110 N LEU A 21 5.857 3.752 -7.258 1.00 0.00 N ATOM 111 CA LEU A 21 5.656 4.048 -5.842 1.00 0.00 C ATOM 112 C LEU A 21 6.347 3.005 -4.960 1.00 0.00 C ATOM 113 O LEU A 21 6.625 3.257 -3.783 1.00 0.00 O ATOM 114 CB LEU A 21 4.156 4.101 -5.524 1.00 0.00 C ATOM 115 CG LEU A 21 3.556 2.687 -5.571 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.311 2.157 -4.151 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.222 2.718 -6.314 1.00 0.00 C ATOM 0 H LEU A 21 5.429 2.883 -7.579 1.00 0.00 H new ATOM 0 HA LEU A 21 6.101 5.020 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.001 4.538 -4.537 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.647 4.745 -6.241 1.00 0.00 H new ATOM 0 HG LEU A 21 4.261 2.034 -6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.886 1.155 -4.205 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.255 2.122 -3.608 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.617 2.818 -3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.800 1.714 -6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.533 3.386 -5.797 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.380 3.077 -7.331 1.00 0.00 H new ATOM 129 N MET A 22 6.628 1.840 -5.544 1.00 0.00 N ATOM 130 CA MET A 22 7.282 0.757 -4.817 1.00 0.00 C ATOM 131 C MET A 22 8.696 1.141 -4.408 1.00 0.00 C ATOM 132 O MET A 22 9.009 1.229 -3.225 1.00 0.00 O ATOM 133 CB MET A 22 7.314 -0.499 -5.707 1.00 0.00 C ATOM 134 CG MET A 22 8.583 -1.317 -5.443 1.00 0.00 C ATOM 135 SD MET A 22 8.378 -2.986 -6.110 1.00 0.00 S ATOM 136 CE MET A 22 10.073 -3.552 -5.820 1.00 0.00 C ATOM 0 H MET A 22 6.412 1.624 -6.517 1.00 0.00 H new ATOM 0 HA MET A 22 6.716 0.555 -3.907 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.433 -1.111 -5.512 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.274 -0.208 -6.757 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.443 -0.833 -5.906 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.781 -1.364 -4.372 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.077 -4.633 -5.680 1.00 0.00 H new ATOM 0 HE2 MET A 22 10.694 -3.295 -6.678 1.00 0.00 H new ATOM 0 HE3 MET A 22 10.470 -3.069 -4.927 1.00 0.00 H new ATOM 146 N LYS A 23 9.540 1.361 -5.393 1.00 0.00 N ATOM 147 CA LYS A 23 10.924 1.720 -5.134 1.00 0.00 C ATOM 148 C LYS A 23 11.021 3.160 -4.658 1.00 0.00 C ATOM 149 O LYS A 23 12.038 3.823 -4.859 1.00 0.00 O ATOM 150 CB LYS A 23 11.743 1.523 -6.410 1.00 0.00 C ATOM 151 CG LYS A 23 11.096 2.311 -7.554 1.00 0.00 C ATOM 152 CD LYS A 23 11.052 1.452 -8.821 1.00 0.00 C ATOM 153 CE LYS A 23 10.914 2.357 -10.045 1.00 0.00 C ATOM 154 NZ LYS A 23 12.137 3.196 -10.180 1.00 0.00 N ATOM 0 H LYS A 23 9.295 1.298 -6.381 1.00 0.00 H new ATOM 0 HA LYS A 23 11.321 1.078 -4.348 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.767 1.861 -6.254 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.792 0.464 -6.665 1.00 0.00 H new ATOM 0 HG2 LYS A 23 10.087 2.613 -7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.661 3.224 -7.743 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.959 0.853 -8.899 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.214 0.757 -8.773 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.772 1.755 -10.942 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.033 2.992 -9.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.321 3.382 -11.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.996 4.098 -9.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.949 2.695 -9.766 1.00 0.00 H new ATOM 168 N LEU A 24 9.945 3.638 -4.036 1.00 0.00 N ATOM 169 CA LEU A 24 9.896 5.003 -3.528 1.00 0.00 C ATOM 170 C LEU A 24 9.570 4.997 -2.043 1.00 0.00 C ATOM 171 O LEU A 24 10.225 5.678 -1.254 1.00 0.00 O ATOM 172 CB LEU A 24 8.815 5.812 -4.251 1.00 0.00 C ATOM 173 CG LEU A 24 9.277 6.223 -5.655 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.550 7.060 -5.559 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.556 4.977 -6.489 1.00 0.00 C ATOM 0 H LEU A 24 9.095 3.098 -3.873 1.00 0.00 H new ATOM 0 HA LEU A 24 10.872 5.457 -3.700 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.902 5.221 -4.324 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.573 6.702 -3.670 1.00 0.00 H new ATOM 0 HG LEU A 24 8.491 6.812 -6.128 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.872 7.348 -6.560 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.353 7.955 -4.969 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.335 6.475 -5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.884 5.272 -7.486 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.337 4.386 -6.010 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.647 4.381 -6.568 1.00 0.00 H new ATOM 187 N ILE A 25 8.544 4.237 -1.665 1.00 0.00 N ATOM 188 CA ILE A 25 8.153 4.186 -0.260 1.00 0.00 C ATOM 189 C ILE A 25 9.383 4.130 0.646 1.00 0.00 C ATOM 190 O ILE A 25 9.544 4.954 1.551 1.00 0.00 O ATOM 191 CB ILE A 25 7.269 2.959 0.015 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.609 1.835 -0.971 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.795 3.338 -0.133 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.966 0.522 -0.512 1.00 0.00 C ATOM 0 H ILE A 25 7.982 3.663 -2.293 1.00 0.00 H new ATOM 0 HA ILE A 25 7.589 5.093 -0.043 1.00 0.00 H new ATOM 0 HB ILE A 25 7.454 2.612 1.032 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.253 2.095 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.690 1.715 -1.040 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.173 2.464 0.063 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.549 4.126 0.579 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.611 3.694 -1.147 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.213 -0.271 -1.218 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.343 0.258 0.476 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.884 0.643 -0.467 1.00 0.00 H new ATOM 206 N LYS A 26 10.248 3.155 0.396 1.00 0.00 N ATOM 207 CA LYS A 26 11.456 2.999 1.214 1.00 0.00 C ATOM 208 C LYS A 26 12.555 3.954 0.775 1.00 0.00 C ATOM 209 O LYS A 26 13.452 4.280 1.543 1.00 0.00 O ATOM 210 CB LYS A 26 11.987 1.563 1.129 1.00 0.00 C ATOM 211 CG LYS A 26 11.697 0.976 -0.255 1.00 0.00 C ATOM 212 CD LYS A 26 12.889 0.137 -0.719 1.00 0.00 C ATOM 213 CE LYS A 26 13.059 -1.076 0.195 1.00 0.00 C ATOM 214 NZ LYS A 26 14.092 -1.984 -0.380 1.00 0.00 N ATOM 0 H LYS A 26 10.144 2.469 -0.352 1.00 0.00 H new ATOM 0 HA LYS A 26 11.176 3.229 2.242 1.00 0.00 H new ATOM 0 HB2 LYS A 26 13.060 1.552 1.320 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.520 0.948 1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.799 0.360 -0.218 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.505 1.778 -0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.736 -0.190 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 26 13.796 0.741 -0.708 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.356 -0.755 1.194 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.111 -1.604 0.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.211 -2.811 0.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.791 -2.299 -1.324 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.996 -1.476 -0.457 1.00 0.00 H new ATOM 228 N GLU A 27 12.482 4.384 -0.466 1.00 0.00 N ATOM 229 CA GLU A 27 13.476 5.290 -1.019 1.00 0.00 C ATOM 230 C GLU A 27 13.344 6.678 -0.422 1.00 0.00 C ATOM 231 O GLU A 27 14.342 7.335 -0.139 1.00 0.00 O ATOM 232 CB GLU A 27 13.313 5.368 -2.531 1.00 0.00 C ATOM 233 CG GLU A 27 14.688 5.334 -3.198 1.00 0.00 C ATOM 234 CD GLU A 27 15.491 6.564 -2.796 1.00 0.00 C ATOM 235 OE1 GLU A 27 16.702 6.450 -2.694 1.00 0.00 O ATOM 236 OE2 GLU A 27 14.886 7.605 -2.597 1.00 0.00 O ATOM 0 H GLU A 27 11.742 4.121 -1.117 1.00 0.00 H new ATOM 0 HA GLU A 27 14.465 4.903 -0.772 1.00 0.00 H new ATOM 0 HB2 GLU A 27 12.705 4.535 -2.885 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.788 6.284 -2.803 1.00 0.00 H new ATOM 0 HG2 GLU A 27 15.221 4.430 -2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 27 14.575 5.301 -4.282 1.00 0.00 H new ATOM 243 N ILE A 28 12.107 7.120 -0.235 1.00 0.00 N ATOM 244 CA ILE A 28 11.871 8.437 0.331 1.00 0.00 C ATOM 245 C ILE A 28 11.822 8.351 1.850 1.00 0.00 C ATOM 246 O ILE A 28 12.321 9.234 2.546 1.00 0.00 O ATOM 247 CB ILE A 28 10.568 9.031 -0.211 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.383 8.149 0.188 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.647 9.113 -1.736 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.593 8.833 1.305 1.00 0.00 C ATOM 0 H ILE A 28 11.264 6.593 -0.464 1.00 0.00 H new ATOM 0 HA ILE A 28 12.692 9.092 0.041 1.00 0.00 H new ATOM 0 HB ILE A 28 10.428 10.028 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.739 7.975 -0.674 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.738 7.174 0.523 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.721 9.535 -2.126 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.485 9.748 -2.023 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.791 8.114 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.748 8.206 1.590 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.241 8.984 2.169 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.226 9.797 0.953 1.00 0.00 H new ATOM 262 N VAL A 29 11.229 7.276 2.362 1.00 0.00 N ATOM 263 CA VAL A 29 11.136 7.091 3.799 1.00 0.00 C ATOM 264 C VAL A 29 12.527 6.937 4.414 1.00 0.00 C ATOM 265 O VAL A 29 12.811 7.506 5.467 1.00 0.00 O ATOM 266 CB VAL A 29 10.300 5.853 4.108 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.373 5.549 5.603 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.846 6.109 3.705 1.00 0.00 C ATOM 0 H VAL A 29 10.811 6.529 1.807 1.00 0.00 H new ATOM 0 HA VAL A 29 10.659 7.971 4.230 1.00 0.00 H new ATOM 0 HB VAL A 29 10.687 5.002 3.548 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.776 4.664 5.824 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.409 5.367 5.887 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.986 6.398 6.166 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.247 5.226 3.925 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.458 6.960 4.265 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.797 6.324 2.638 1.00 0.00 H new ATOM 278 N GLU A 30 13.387 6.161 3.758 1.00 0.00 N ATOM 279 CA GLU A 30 14.740 5.942 4.272 1.00 0.00 C ATOM 280 C GLU A 30 15.605 7.179 4.066 1.00 0.00 C ATOM 281 O GLU A 30 16.753 7.225 4.511 1.00 0.00 O ATOM 282 CB GLU A 30 15.393 4.750 3.570 1.00 0.00 C ATOM 283 CG GLU A 30 14.628 3.467 3.909 1.00 0.00 C ATOM 284 CD GLU A 30 14.817 3.118 5.381 1.00 0.00 C ATOM 285 OE1 GLU A 30 13.992 2.391 5.907 1.00 0.00 O ATOM 286 OE2 GLU A 30 15.786 3.581 5.959 1.00 0.00 O ATOM 0 H GLU A 30 13.178 5.680 2.883 1.00 0.00 H new ATOM 0 HA GLU A 30 14.661 5.736 5.339 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.396 4.908 2.492 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.433 4.657 3.882 1.00 0.00 H new ATOM 0 HG2 GLU A 30 13.568 3.598 3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.983 2.647 3.284 1.00 0.00 H new ATOM 293 N ASN A 31 15.059 8.175 3.381 1.00 0.00 N ATOM 294 CA ASN A 31 15.806 9.396 3.117 1.00 0.00 C ATOM 295 C ASN A 31 15.379 10.508 4.063 1.00 0.00 C ATOM 296 O ASN A 31 16.046 11.538 4.172 1.00 0.00 O ATOM 297 CB ASN A 31 15.586 9.843 1.674 1.00 0.00 C ATOM 298 CG ASN A 31 16.902 10.317 1.071 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.148 11.519 0.980 1.00 0.00 O ATOM 300 ND2 ASN A 31 17.769 9.435 0.657 1.00 0.00 N ATOM 0 H ASN A 31 14.112 8.162 3.002 1.00 0.00 H new ATOM 0 HA ASN A 31 16.864 9.187 3.277 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.183 9.018 1.086 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.851 10.647 1.641 1.00 0.00 H new ATOM 0 HD21 ASN A 31 18.656 9.741 0.256 1.00 0.00 H new ATOM 0 HD22 ASN A 31 17.561 8.440 0.735 1.00 0.00 H new ATOM 307 N GLU A 32 14.256 10.301 4.736 1.00 0.00 N ATOM 308 CA GLU A 32 13.739 11.292 5.661 1.00 0.00 C ATOM 309 C GLU A 32 14.162 10.980 7.084 1.00 0.00 C ATOM 310 O GLU A 32 15.326 11.149 7.448 1.00 0.00 O ATOM 311 CB GLU A 32 12.217 11.313 5.573 1.00 0.00 C ATOM 312 CG GLU A 32 11.786 11.898 4.230 1.00 0.00 C ATOM 313 CD GLU A 32 12.185 13.367 4.154 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.289 13.877 3.051 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.380 13.962 5.201 1.00 0.00 O ATOM 0 H GLU A 32 13.689 9.457 4.657 1.00 0.00 H new ATOM 0 HA GLU A 32 14.144 12.267 5.390 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.823 10.303 5.684 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.804 11.907 6.388 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.251 11.343 3.415 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.707 11.798 4.109 1.00 0.00 H new ATOM 322 N ASP A 33 13.211 10.527 7.889 1.00 0.00 N ATOM 323 CA ASP A 33 13.506 10.202 9.269 1.00 0.00 C ATOM 324 C ASP A 33 13.496 8.694 9.479 1.00 0.00 C ATOM 325 O ASP A 33 12.438 8.071 9.588 1.00 0.00 O ATOM 326 CB ASP A 33 12.480 10.856 10.193 1.00 0.00 C ATOM 327 CG ASP A 33 12.675 12.368 10.206 1.00 0.00 C ATOM 328 OD1 ASP A 33 11.842 13.046 10.785 1.00 0.00 O ATOM 329 OD2 ASP A 33 13.651 12.826 9.635 1.00 0.00 O ATOM 0 H ASP A 33 12.241 10.379 7.611 1.00 0.00 H new ATOM 0 HA ASP A 33 14.500 10.583 9.506 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.471 10.615 9.858 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.584 10.459 11.203 1.00 0.00 H new ATOM 334 N LYS A 34 14.686 8.122 9.545 1.00 0.00 N ATOM 335 CA LYS A 34 14.834 6.685 9.754 1.00 0.00 C ATOM 336 C LYS A 34 14.277 6.274 11.117 1.00 0.00 C ATOM 337 O LYS A 34 13.682 5.206 11.259 1.00 0.00 O ATOM 338 CB LYS A 34 16.313 6.299 9.665 1.00 0.00 C ATOM 339 CG LYS A 34 16.797 6.456 8.222 1.00 0.00 C ATOM 340 CD LYS A 34 18.276 6.072 8.136 1.00 0.00 C ATOM 341 CE LYS A 34 18.760 6.217 6.691 1.00 0.00 C ATOM 342 NZ LYS A 34 20.207 5.871 6.615 1.00 0.00 N ATOM 0 H LYS A 34 15.567 8.628 9.457 1.00 0.00 H new ATOM 0 HA LYS A 34 14.272 6.164 8.979 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.905 6.930 10.329 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.451 5.270 9.996 1.00 0.00 H new ATOM 0 HG2 LYS A 34 16.207 5.824 7.558 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.657 7.485 7.890 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.867 6.710 8.794 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.416 5.046 8.476 1.00 0.00 H new ATOM 0 HE2 LYS A 34 18.184 5.563 6.036 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.600 7.238 6.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 20.536 5.969 5.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.750 6.512 7.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 20.346 4.890 6.930 1.00 0.00 H new ATOM 356 N ARG A 35 14.485 7.128 12.114 1.00 0.00 N ATOM 357 CA ARG A 35 14.015 6.852 13.469 1.00 0.00 C ATOM 358 C ARG A 35 12.525 7.153 13.589 1.00 0.00 C ATOM 359 O ARG A 35 11.920 6.946 14.641 1.00 0.00 O ATOM 360 CB ARG A 35 14.785 7.709 14.475 1.00 0.00 C ATOM 361 CG ARG A 35 16.292 7.613 14.206 1.00 0.00 C ATOM 362 CD ARG A 35 16.721 6.147 14.143 1.00 0.00 C ATOM 363 NE ARG A 35 18.177 6.047 14.153 1.00 0.00 N ATOM 364 CZ ARG A 35 18.874 5.893 13.029 1.00 0.00 C ATOM 365 NH1 ARG A 35 18.266 5.861 11.873 1.00 0.00 N ATOM 366 NH2 ARG A 35 20.174 5.783 13.081 1.00 0.00 N ATOM 0 H ARG A 35 14.975 8.016 12.010 1.00 0.00 H new ATOM 0 HA ARG A 35 14.184 5.797 13.682 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.461 8.747 14.403 1.00 0.00 H new ATOM 0 HB3 ARG A 35 14.567 7.376 15.490 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.534 8.112 13.268 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.843 8.128 14.993 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.306 5.602 14.991 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.323 5.683 13.241 1.00 0.00 H new ATOM 0 HE ARG A 35 18.673 6.096 15.043 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.251 5.954 11.828 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.806 5.743 11.016 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.653 5.815 13.981 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.711 5.665 12.222 1.00 0.00 H new ATOM 380 N LYS A 36 11.946 7.652 12.505 1.00 0.00 N ATOM 381 CA LYS A 36 10.525 7.992 12.489 1.00 0.00 C ATOM 382 C LYS A 36 9.888 7.599 11.154 1.00 0.00 C ATOM 383 O LYS A 36 9.762 8.430 10.253 1.00 0.00 O ATOM 384 CB LYS A 36 10.346 9.495 12.713 1.00 0.00 C ATOM 385 CG LYS A 36 11.387 9.991 13.720 1.00 0.00 C ATOM 386 CD LYS A 36 11.240 11.502 13.907 1.00 0.00 C ATOM 387 CE LYS A 36 12.449 12.034 14.679 1.00 0.00 C ATOM 388 NZ LYS A 36 12.663 11.204 15.897 1.00 0.00 N ATOM 0 H LYS A 36 12.434 7.831 11.627 1.00 0.00 H new ATOM 0 HA LYS A 36 10.033 7.440 13.290 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.455 10.029 11.769 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.341 9.701 13.082 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.256 9.482 14.675 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.391 9.754 13.367 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.167 11.995 12.938 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.321 11.726 14.448 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.337 12.009 14.048 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.286 13.075 14.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.194 11.754 16.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.743 10.927 16.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.202 10.351 15.646 1.00 0.00 H new ATOM 402 N PRO A 37 9.501 6.355 11.002 1.00 0.00 N ATOM 403 CA PRO A 37 8.882 5.848 9.741 1.00 0.00 C ATOM 404 C PRO A 37 7.463 6.371 9.522 1.00 0.00 C ATOM 405 O PRO A 37 6.758 6.712 10.470 1.00 0.00 O ATOM 406 CB PRO A 37 8.900 4.331 9.916 1.00 0.00 C ATOM 407 CG PRO A 37 8.866 4.114 11.386 1.00 0.00 C ATOM 408 CD PRO A 37 9.607 5.288 12.013 1.00 0.00 C ATOM 0 HA PRO A 37 9.426 6.185 8.858 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.043 3.867 9.428 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.794 3.893 9.473 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.839 4.066 11.747 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.342 3.169 11.650 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.154 5.587 12.958 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.647 5.038 12.222 1.00 0.00 H new ATOM 416 N TYR A 38 7.064 6.431 8.256 1.00 0.00 N ATOM 417 CA TYR A 38 5.735 6.914 7.891 1.00 0.00 C ATOM 418 C TYR A 38 4.720 5.775 7.944 1.00 0.00 C ATOM 419 O TYR A 38 5.080 4.623 8.183 1.00 0.00 O ATOM 420 CB TYR A 38 5.777 7.491 6.476 1.00 0.00 C ATOM 421 CG TYR A 38 6.725 8.664 6.447 1.00 0.00 C ATOM 422 CD1 TYR A 38 6.233 9.971 6.362 1.00 0.00 C ATOM 423 CD2 TYR A 38 8.105 8.438 6.518 1.00 0.00 C ATOM 424 CE1 TYR A 38 7.125 11.053 6.344 1.00 0.00 C ATOM 425 CE2 TYR A 38 8.993 9.513 6.499 1.00 0.00 C ATOM 426 CZ TYR A 38 8.506 10.823 6.412 1.00 0.00 C ATOM 427 OH TYR A 38 9.384 11.887 6.396 1.00 0.00 O ATOM 0 H TYR A 38 7.642 6.151 7.464 1.00 0.00 H new ATOM 0 HA TYR A 38 5.434 7.686 8.599 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.102 6.728 5.769 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.780 7.806 6.169 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.169 10.146 6.310 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.483 7.429 6.588 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.748 12.063 6.278 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.057 9.335 6.551 1.00 0.00 H new ATOM 0 HH TYR A 38 9.858 11.933 7.253 1.00 0.00 H new ATOM 437 N SER A 39 3.454 6.106 7.710 1.00 0.00 N ATOM 438 CA SER A 39 2.395 5.104 7.720 1.00 0.00 C ATOM 439 C SER A 39 1.679 5.117 6.384 1.00 0.00 C ATOM 440 O SER A 39 1.440 6.189 5.836 1.00 0.00 O ATOM 441 CB SER A 39 1.401 5.402 8.837 1.00 0.00 C ATOM 442 OG SER A 39 0.979 6.755 8.744 1.00 0.00 O ATOM 0 H SER A 39 3.138 7.055 7.512 1.00 0.00 H new ATOM 0 HA SER A 39 2.834 4.121 7.892 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.542 4.736 8.762 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.862 5.219 9.808 1.00 0.00 H new ATOM 0 HG SER A 39 0.339 6.948 9.460 1.00 0.00 H new ATOM 448 N ASP A 40 1.356 3.929 5.862 1.00 0.00 N ATOM 449 CA ASP A 40 0.689 3.820 4.567 1.00 0.00 C ATOM 450 C ASP A 40 -0.105 5.085 4.264 1.00 0.00 C ATOM 451 O ASP A 40 -0.049 5.613 3.159 1.00 0.00 O ATOM 452 CB ASP A 40 -0.234 2.596 4.528 1.00 0.00 C ATOM 453 CG ASP A 40 0.436 1.423 5.233 1.00 0.00 C ATOM 454 OD1 ASP A 40 -0.261 0.478 5.565 1.00 0.00 O ATOM 455 OD2 ASP A 40 1.637 1.491 5.438 1.00 0.00 O ATOM 0 H ASP A 40 1.546 3.036 6.316 1.00 0.00 H new ATOM 0 HA ASP A 40 1.457 3.697 3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.183 2.829 5.011 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.459 2.331 3.495 1.00 0.00 H new ATOM 460 N GLN A 41 -0.849 5.567 5.254 1.00 0.00 N ATOM 461 CA GLN A 41 -1.650 6.770 5.074 1.00 0.00 C ATOM 462 C GLN A 41 -0.776 7.988 4.781 1.00 0.00 C ATOM 463 O GLN A 41 -1.035 8.739 3.838 1.00 0.00 O ATOM 464 CB GLN A 41 -2.470 7.035 6.343 1.00 0.00 C ATOM 465 CG GLN A 41 -3.076 8.439 6.275 1.00 0.00 C ATOM 466 CD GLN A 41 -3.774 8.642 4.935 1.00 0.00 C ATOM 467 OE1 GLN A 41 -3.266 9.474 4.067 1.00 0.00 O flip ATOM 468 NE2 GLN A 41 -4.804 8.022 4.671 1.00 0.00 N flip ATOM 0 H GLN A 41 -0.913 5.147 6.181 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.310 6.608 4.222 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.260 6.291 6.440 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.836 6.943 7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.787 8.577 7.089 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.295 9.188 6.404 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -5.197 7.373 5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -5.264 8.157 3.771 1.00 0.00 H new ATOM 477 N GLU A 42 0.244 8.198 5.604 1.00 0.00 N ATOM 478 CA GLU A 42 1.114 9.344 5.429 1.00 0.00 C ATOM 479 C GLU A 42 1.923 9.251 4.146 1.00 0.00 C ATOM 480 O GLU A 42 1.988 10.205 3.376 1.00 0.00 O ATOM 481 CB GLU A 42 2.070 9.440 6.614 1.00 0.00 C ATOM 482 CG GLU A 42 1.304 9.825 7.881 1.00 0.00 C ATOM 483 CD GLU A 42 2.254 9.819 9.074 1.00 0.00 C ATOM 484 OE1 GLU A 42 1.801 10.097 10.171 1.00 0.00 O ATOM 485 OE2 GLU A 42 3.424 9.536 8.873 1.00 0.00 O ATOM 0 H GLU A 42 0.484 7.594 6.390 1.00 0.00 H new ATOM 0 HA GLU A 42 0.485 10.232 5.369 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.575 8.485 6.762 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.843 10.181 6.408 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.858 10.813 7.763 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.486 9.125 8.051 1.00 0.00 H new ATOM 492 N ILE A 43 2.529 8.099 3.927 1.00 0.00 N ATOM 493 CA ILE A 43 3.343 7.888 2.732 1.00 0.00 C ATOM 494 C ILE A 43 2.496 8.095 1.503 1.00 0.00 C ATOM 495 O ILE A 43 2.933 8.694 0.533 1.00 0.00 O ATOM 496 CB ILE A 43 3.933 6.475 2.718 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.401 5.713 3.923 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.463 6.554 2.787 1.00 0.00 C ATOM 499 CD1 ILE A 43 3.919 4.274 3.918 1.00 0.00 C ATOM 0 H ILE A 43 2.477 7.296 4.554 1.00 0.00 H new ATOM 0 HA ILE A 43 4.164 8.605 2.740 1.00 0.00 H new ATOM 0 HB ILE A 43 3.648 5.961 1.800 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.708 6.213 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.311 5.714 3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.880 5.547 2.777 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.838 7.111 1.928 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.760 7.061 3.705 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.529 3.744 4.787 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.590 3.772 3.008 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.008 4.279 3.955 1.00 0.00 H new ATOM 511 N ALA A 44 1.275 7.610 1.566 1.00 0.00 N ATOM 512 CA ALA A 44 0.353 7.763 0.447 1.00 0.00 C ATOM 513 C ALA A 44 0.022 9.234 0.257 1.00 0.00 C ATOM 514 O ALA A 44 -0.162 9.702 -0.866 1.00 0.00 O ATOM 515 CB ALA A 44 -0.935 6.982 0.708 1.00 0.00 C ATOM 0 H ALA A 44 0.894 7.110 2.369 1.00 0.00 H new ATOM 0 HA ALA A 44 0.827 7.373 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.613 7.106 -0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.701 5.925 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.411 7.357 1.614 1.00 0.00 H new ATOM 521 N ASN A 45 -0.073 9.951 1.371 1.00 0.00 N ATOM 522 CA ASN A 45 -0.413 11.373 1.313 1.00 0.00 C ATOM 523 C ASN A 45 0.673 12.200 0.630 1.00 0.00 C ATOM 524 O ASN A 45 0.391 12.989 -0.265 1.00 0.00 O ATOM 525 CB ASN A 45 -0.643 11.917 2.721 1.00 0.00 C ATOM 526 CG ASN A 45 -0.997 13.398 2.646 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.868 13.789 1.870 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.365 14.253 3.404 1.00 0.00 N ATOM 0 H ASN A 45 0.077 9.583 2.310 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.325 11.458 0.722 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.447 11.365 3.208 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.252 11.777 3.327 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.593 15.246 3.353 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.357 13.928 4.047 1.00 0.00 H new ATOM 535 N ILE A 46 1.907 12.018 1.063 1.00 0.00 N ATOM 536 CA ILE A 46 3.030 12.753 0.489 1.00 0.00 C ATOM 537 C ILE A 46 3.255 12.327 -0.953 1.00 0.00 C ATOM 538 O ILE A 46 3.561 13.143 -1.817 1.00 0.00 O ATOM 539 CB ILE A 46 4.291 12.504 1.308 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.005 12.813 2.780 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.406 13.421 0.813 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.532 11.674 3.643 1.00 0.00 C ATOM 0 H ILE A 46 2.162 11.370 1.808 1.00 0.00 H new ATOM 0 HA ILE A 46 2.798 13.818 0.509 1.00 0.00 H new ATOM 0 HB ILE A 46 4.597 11.463 1.201 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.480 13.751 3.066 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.933 12.938 2.936 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.309 13.244 1.398 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.608 13.214 -0.238 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.099 14.461 0.925 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.331 11.889 4.692 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.036 10.745 3.362 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.607 11.571 3.493 1.00 0.00 H new ATOM 554 N LEU A 47 3.102 11.035 -1.195 1.00 0.00 N ATOM 555 CA LEU A 47 3.289 10.471 -2.525 1.00 0.00 C ATOM 556 C LEU A 47 2.318 11.087 -3.510 1.00 0.00 C ATOM 557 O LEU A 47 2.620 11.217 -4.696 1.00 0.00 O ATOM 558 CB LEU A 47 3.093 8.954 -2.480 1.00 0.00 C ATOM 559 CG LEU A 47 4.444 8.241 -2.312 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.318 8.959 -1.278 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.200 6.800 -1.860 1.00 0.00 C ATOM 0 H LEU A 47 2.847 10.351 -0.482 1.00 0.00 H new ATOM 0 HA LEU A 47 4.304 10.694 -2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.431 8.691 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.609 8.617 -3.396 1.00 0.00 H new ATOM 0 HG LEU A 47 4.965 8.252 -3.269 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.268 8.435 -1.178 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.501 9.983 -1.604 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.807 8.971 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.156 6.290 -1.739 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.667 6.802 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.603 6.280 -2.609 1.00 0.00 H new ATOM 573 N LYS A 48 1.155 11.469 -3.019 1.00 0.00 N ATOM 574 CA LYS A 48 0.151 12.073 -3.881 1.00 0.00 C ATOM 575 C LYS A 48 0.518 13.521 -4.188 1.00 0.00 C ATOM 576 O LYS A 48 -0.068 14.142 -5.074 1.00 0.00 O ATOM 577 CB LYS A 48 -1.221 12.003 -3.205 1.00 0.00 C ATOM 578 CG LYS A 48 -1.592 13.369 -2.617 1.00 0.00 C ATOM 579 CD LYS A 48 -2.824 13.218 -1.726 1.00 0.00 C ATOM 580 CE LYS A 48 -3.203 14.584 -1.149 1.00 0.00 C ATOM 581 NZ LYS A 48 -2.058 15.122 -0.358 1.00 0.00 N ATOM 0 H LYS A 48 0.882 11.375 -2.041 1.00 0.00 H new ATOM 0 HA LYS A 48 0.112 11.522 -4.821 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.975 11.693 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.208 11.251 -2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.758 13.768 -2.039 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.794 14.080 -3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.655 12.810 -2.301 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.619 12.514 -0.919 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -3.459 15.273 -1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.085 14.492 -0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.366 15.962 0.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.725 14.396 0.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.284 15.383 -1.001 1.00 0.00 H new ATOM 595 N GLU A 49 1.483 14.058 -3.446 1.00 0.00 N ATOM 596 CA GLU A 49 1.903 15.437 -3.651 1.00 0.00 C ATOM 597 C GLU A 49 2.990 15.519 -4.719 1.00 0.00 C ATOM 598 O GLU A 49 3.244 16.586 -5.277 1.00 0.00 O ATOM 599 CB GLU A 49 2.437 16.014 -2.337 1.00 0.00 C ATOM 600 CG GLU A 49 1.300 16.093 -1.314 1.00 0.00 C ATOM 601 CD GLU A 49 1.837 16.598 0.022 1.00 0.00 C ATOM 602 OE1 GLU A 49 3.031 16.833 0.107 1.00 0.00 O ATOM 603 OE2 GLU A 49 1.045 16.743 0.938 1.00 0.00 O ATOM 0 H GLU A 49 1.982 13.564 -2.706 1.00 0.00 H new ATOM 0 HA GLU A 49 1.040 16.014 -3.985 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.243 15.388 -1.953 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.857 17.005 -2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.518 16.760 -1.677 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.846 15.110 -1.185 1.00 0.00 H new ATOM 610 N LYS A 50 3.645 14.392 -4.982 1.00 0.00 N ATOM 611 CA LYS A 50 4.719 14.355 -5.966 1.00 0.00 C ATOM 612 C LYS A 50 4.149 14.092 -7.344 1.00 0.00 C ATOM 613 O LYS A 50 4.159 14.958 -8.217 1.00 0.00 O ATOM 614 CB LYS A 50 5.678 13.220 -5.617 1.00 0.00 C ATOM 615 CG LYS A 50 5.881 13.162 -4.106 1.00 0.00 C ATOM 616 CD LYS A 50 6.771 14.310 -3.629 1.00 0.00 C ATOM 617 CE LYS A 50 6.573 14.478 -2.124 1.00 0.00 C ATOM 618 NZ LYS A 50 7.714 15.240 -1.541 1.00 0.00 N ATOM 0 H LYS A 50 3.452 13.498 -4.530 1.00 0.00 H new ATOM 0 HA LYS A 50 5.240 15.312 -5.960 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.279 12.271 -5.976 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.635 13.373 -6.116 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.915 13.213 -3.603 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.333 12.209 -3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.816 14.098 -3.853 1.00 0.00 H new ATOM 0 HD3 LYS A 50 6.514 15.232 -4.151 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.637 15.002 -1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.497 13.501 -1.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.571 15.350 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.600 14.724 -1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.768 16.179 -1.985 1.00 0.00 H new ATOM 632 N GLY A 51 3.657 12.876 -7.525 1.00 0.00 N ATOM 633 CA GLY A 51 3.080 12.482 -8.802 1.00 0.00 C ATOM 634 C GLY A 51 2.778 10.990 -8.832 1.00 0.00 C ATOM 635 O GLY A 51 2.803 10.365 -9.892 1.00 0.00 O ATOM 0 H GLY A 51 3.645 12.149 -6.810 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.164 13.045 -8.979 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.769 12.733 -9.608 1.00 0.00 H new ATOM 639 N PHE A 52 2.485 10.422 -7.666 1.00 0.00 N ATOM 640 CA PHE A 52 2.173 9.002 -7.589 1.00 0.00 C ATOM 641 C PHE A 52 0.681 8.809 -7.353 1.00 0.00 C ATOM 642 O PHE A 52 0.152 7.715 -7.553 1.00 0.00 O ATOM 643 CB PHE A 52 2.946 8.360 -6.444 1.00 0.00 C ATOM 644 CG PHE A 52 4.423 8.598 -6.626 1.00 0.00 C ATOM 645 CD1 PHE A 52 5.121 7.941 -7.645 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.092 9.477 -5.770 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.490 8.167 -7.809 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.463 9.704 -5.933 1.00 0.00 C ATOM 649 CZ PHE A 52 7.162 9.049 -6.954 1.00 0.00 C ATOM 0 H PHE A 52 2.457 10.916 -6.774 1.00 0.00 H new ATOM 0 HA PHE A 52 2.457 8.531 -8.530 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.616 8.777 -5.492 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.742 7.290 -6.411 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.602 7.260 -8.304 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.551 9.981 -4.983 1.00 0.00 H new ATOM 0 HE1 PHE A 52 7.030 7.661 -8.596 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.981 10.383 -5.272 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.220 9.224 -7.082 1.00 0.00 H new ATOM 659 N LYS A 53 0.014 9.897 -6.954 1.00 0.00 N ATOM 660 CA LYS A 53 -1.423 9.884 -6.707 1.00 0.00 C ATOM 661 C LYS A 53 -1.883 8.494 -6.337 1.00 0.00 C ATOM 662 O LYS A 53 -2.944 8.033 -6.756 1.00 0.00 O ATOM 663 CB LYS A 53 -2.164 10.378 -7.943 1.00 0.00 C ATOM 664 CG LYS A 53 -1.383 9.987 -9.204 1.00 0.00 C ATOM 665 CD LYS A 53 -1.976 10.722 -10.396 1.00 0.00 C ATOM 666 CE LYS A 53 -1.599 12.197 -10.271 1.00 0.00 C ATOM 667 NZ LYS A 53 -0.918 12.642 -11.518 1.00 0.00 N ATOM 0 H LYS A 53 0.455 10.803 -6.795 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.644 10.550 -5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.165 9.947 -7.975 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.284 11.460 -7.899 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.329 10.242 -9.090 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.435 8.910 -9.361 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.593 10.308 -11.329 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -3.060 10.605 -10.416 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.491 12.798 -10.097 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -0.943 12.344 -9.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.661 13.646 -11.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -0.058 12.076 -11.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -1.559 12.515 -12.327 1.00 0.00 H new ATOM 681 N VAL A 54 -1.063 7.828 -5.551 1.00 0.00 N ATOM 682 CA VAL A 54 -1.388 6.469 -5.133 1.00 0.00 C ATOM 683 C VAL A 54 -2.265 6.482 -3.883 1.00 0.00 C ATOM 684 O VAL A 54 -2.310 7.468 -3.148 1.00 0.00 O ATOM 685 CB VAL A 54 -0.114 5.661 -4.879 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.795 6.420 -3.917 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.487 4.300 -4.279 1.00 0.00 C ATOM 0 H VAL A 54 -0.181 8.192 -5.191 1.00 0.00 H new ATOM 0 HA VAL A 54 -1.944 5.992 -5.940 1.00 0.00 H new ATOM 0 HB VAL A 54 0.414 5.509 -5.820 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.701 5.841 -3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 54 1.060 7.384 -4.351 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.274 6.578 -2.973 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.419 3.722 -4.097 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.017 4.450 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.129 3.759 -4.975 1.00 0.00 H new ATOM 697 N ALA A 55 -2.972 5.379 -3.667 1.00 0.00 N ATOM 698 CA ALA A 55 -3.866 5.249 -2.524 1.00 0.00 C ATOM 699 C ALA A 55 -3.223 4.425 -1.414 1.00 0.00 C ATOM 700 O ALA A 55 -2.280 3.663 -1.646 1.00 0.00 O ATOM 701 CB ALA A 55 -5.169 4.578 -2.960 1.00 0.00 C ATOM 0 H ALA A 55 -2.943 4.558 -4.272 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.072 6.248 -2.140 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.834 4.483 -2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.651 5.184 -3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.952 3.588 -3.362 1.00 0.00 H new ATOM 707 N ARG A 56 -3.746 4.586 -0.206 1.00 0.00 N ATOM 708 CA ARG A 56 -3.229 3.864 0.944 1.00 0.00 C ATOM 709 C ARG A 56 -3.397 2.364 0.755 1.00 0.00 C ATOM 710 O ARG A 56 -2.660 1.568 1.329 1.00 0.00 O ATOM 711 CB ARG A 56 -3.972 4.287 2.209 1.00 0.00 C ATOM 712 CG ARG A 56 -3.204 3.798 3.437 1.00 0.00 C ATOM 713 CD ARG A 56 -3.966 4.170 4.706 1.00 0.00 C ATOM 714 NE ARG A 56 -5.197 3.395 4.800 1.00 0.00 N ATOM 715 CZ ARG A 56 -6.073 3.619 5.771 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.836 4.544 6.660 1.00 0.00 N ATOM 717 NH2 ARG A 56 -7.169 2.914 5.837 1.00 0.00 N ATOM 0 H ARG A 56 -4.526 5.209 0.001 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.169 4.100 1.041 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.074 5.372 2.238 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.980 3.872 2.208 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.069 2.718 3.386 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.209 4.243 3.456 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.343 3.984 5.581 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.198 5.235 4.701 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.388 2.670 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.978 5.094 6.608 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.508 4.718 7.407 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.353 2.190 5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.842 3.087 6.584 1.00 0.00 H new ATOM 731 N ARG A 57 -4.393 1.990 -0.033 1.00 0.00 N ATOM 732 CA ARG A 57 -4.674 0.587 -0.277 1.00 0.00 C ATOM 733 C ARG A 57 -3.540 -0.069 -1.051 1.00 0.00 C ATOM 734 O ARG A 57 -3.208 -1.226 -0.806 1.00 0.00 O ATOM 735 CB ARG A 57 -5.979 0.445 -1.067 1.00 0.00 C ATOM 736 CG ARG A 57 -7.158 0.291 -0.105 1.00 0.00 C ATOM 737 CD ARG A 57 -7.351 1.593 0.674 1.00 0.00 C ATOM 738 NE ARG A 57 -8.494 1.481 1.572 1.00 0.00 N ATOM 739 CZ ARG A 57 -8.636 2.303 2.606 1.00 0.00 C ATOM 740 NH1 ARG A 57 -7.742 3.226 2.834 1.00 0.00 N ATOM 741 NH2 ARG A 57 -9.671 2.189 3.394 1.00 0.00 N ATOM 0 H ARG A 57 -5.018 2.638 -0.513 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.772 0.088 0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.127 1.320 -1.700 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.922 -0.421 -1.727 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.065 0.048 -0.659 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -6.975 -0.534 0.583 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.451 1.819 1.246 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -7.504 2.420 -0.019 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.196 0.760 1.404 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.934 3.316 2.218 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -7.851 3.857 3.628 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -10.371 1.469 3.216 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.780 2.820 4.188 1.00 0.00 H new ATOM 755 N THR A 58 -2.955 0.659 -1.999 1.00 0.00 N ATOM 756 CA THR A 58 -1.888 0.113 -2.790 1.00 0.00 C ATOM 757 C THR A 58 -0.571 0.221 -2.064 1.00 0.00 C ATOM 758 O THR A 58 0.256 -0.690 -2.092 1.00 0.00 O ATOM 759 CB THR A 58 -1.785 0.877 -4.096 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.084 1.196 -4.566 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.071 0.010 -5.113 1.00 0.00 C ATOM 0 H THR A 58 -3.209 1.620 -2.227 1.00 0.00 H new ATOM 0 HA THR A 58 -2.106 -0.938 -2.978 1.00 0.00 H new ATOM 0 HB THR A 58 -1.228 1.801 -3.942 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.014 1.691 -5.409 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.990 0.548 -6.057 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.073 -0.233 -4.747 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.635 -0.910 -5.267 1.00 0.00 H new ATOM 769 N VAL A 59 -0.372 1.370 -1.450 1.00 0.00 N ATOM 770 CA VAL A 59 0.860 1.631 -0.755 1.00 0.00 C ATOM 771 C VAL A 59 1.042 0.663 0.411 1.00 0.00 C ATOM 772 O VAL A 59 2.155 0.219 0.697 1.00 0.00 O ATOM 773 CB VAL A 59 0.871 3.077 -0.258 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.347 3.140 1.172 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.300 3.624 -0.303 1.00 0.00 C ATOM 0 H VAL A 59 -1.049 2.132 -1.421 1.00 0.00 H new ATOM 0 HA VAL A 59 1.691 1.483 -1.445 1.00 0.00 H new ATOM 0 HB VAL A 59 0.229 3.680 -0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.358 4.173 1.518 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.673 2.758 1.203 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.981 2.534 1.819 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.306 4.655 0.051 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.942 3.017 0.335 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.670 3.590 -1.328 1.00 0.00 H new ATOM 785 N ALA A 60 -0.060 0.348 1.081 1.00 0.00 N ATOM 786 CA ALA A 60 -0.025 -0.557 2.219 1.00 0.00 C ATOM 787 C ALA A 60 0.350 -1.962 1.773 1.00 0.00 C ATOM 788 O ALA A 60 1.133 -2.653 2.425 1.00 0.00 O ATOM 789 CB ALA A 60 -1.396 -0.589 2.890 1.00 0.00 C ATOM 0 H ALA A 60 -0.988 0.707 0.855 1.00 0.00 H new ATOM 0 HA ALA A 60 0.725 -0.199 2.925 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.368 -1.268 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.657 0.413 3.232 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.143 -0.935 2.175 1.00 0.00 H new ATOM 795 N LYS A 61 -0.220 -2.370 0.654 1.00 0.00 N ATOM 796 CA LYS A 61 0.043 -3.682 0.101 1.00 0.00 C ATOM 797 C LYS A 61 1.489 -3.791 -0.362 1.00 0.00 C ATOM 798 O LYS A 61 2.122 -4.837 -0.232 1.00 0.00 O ATOM 799 CB LYS A 61 -0.909 -3.932 -1.066 1.00 0.00 C ATOM 800 CG LYS A 61 -2.325 -4.127 -0.522 1.00 0.00 C ATOM 801 CD LYS A 61 -3.291 -4.388 -1.679 1.00 0.00 C ATOM 802 CE LYS A 61 -4.711 -4.528 -1.130 1.00 0.00 C ATOM 803 NZ LYS A 61 -5.656 -4.807 -2.247 1.00 0.00 N ATOM 0 H LYS A 61 -0.872 -1.806 0.109 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.119 -4.435 0.872 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -0.885 -3.091 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.596 -4.814 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.345 -4.964 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.637 -3.242 0.032 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.246 -3.570 -2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.003 -5.295 -2.211 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.750 -5.334 -0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.003 -3.614 -0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.621 -4.902 -1.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.627 -4.024 -2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -5.381 -5.691 -2.721 1.00 0.00 H new ATOM 817 N TYR A 62 1.987 -2.703 -0.932 1.00 0.00 N ATOM 818 CA TYR A 62 3.347 -2.670 -1.456 1.00 0.00 C ATOM 819 C TYR A 62 4.396 -2.778 -0.352 1.00 0.00 C ATOM 820 O TYR A 62 5.249 -3.662 -0.384 1.00 0.00 O ATOM 821 CB TYR A 62 3.554 -1.362 -2.219 1.00 0.00 C ATOM 822 CG TYR A 62 3.122 -1.543 -3.653 1.00 0.00 C ATOM 823 CD1 TYR A 62 3.831 -0.904 -4.673 1.00 0.00 C ATOM 824 CD2 TYR A 62 2.029 -2.363 -3.963 1.00 0.00 C ATOM 825 CE1 TYR A 62 3.452 -1.080 -6.009 1.00 0.00 C ATOM 826 CE2 TYR A 62 1.646 -2.537 -5.299 1.00 0.00 C ATOM 827 CZ TYR A 62 2.360 -1.898 -6.322 1.00 0.00 C ATOM 828 OH TYR A 62 1.988 -2.078 -7.638 1.00 0.00 O ATOM 0 H TYR A 62 1.470 -1.831 -1.044 1.00 0.00 H new ATOM 0 HA TYR A 62 3.471 -3.530 -2.114 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.979 -0.562 -1.753 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.602 -1.067 -2.178 1.00 0.00 H new ATOM 0 HD1 TYR A 62 4.673 -0.273 -4.430 1.00 0.00 H new ATOM 0 HD2 TYR A 62 1.483 -2.859 -3.174 1.00 0.00 H new ATOM 0 HE1 TYR A 62 4.001 -0.586 -6.797 1.00 0.00 H new ATOM 0 HE2 TYR A 62 0.800 -3.164 -5.541 1.00 0.00 H new ATOM 0 HH TYR A 62 1.212 -2.675 -7.680 1.00 0.00 H new ATOM 838 N ARG A 63 4.337 -1.881 0.620 1.00 0.00 N ATOM 839 CA ARG A 63 5.312 -1.902 1.705 1.00 0.00 C ATOM 840 C ARG A 63 5.494 -3.316 2.235 1.00 0.00 C ATOM 841 O ARG A 63 6.560 -3.669 2.738 1.00 0.00 O ATOM 842 CB ARG A 63 4.854 -0.990 2.839 1.00 0.00 C ATOM 843 CG ARG A 63 3.443 -1.388 3.267 1.00 0.00 C ATOM 844 CD ARG A 63 3.119 -0.732 4.606 1.00 0.00 C ATOM 845 NE ARG A 63 3.728 0.592 4.671 1.00 0.00 N ATOM 846 CZ ARG A 63 4.784 0.841 5.446 1.00 0.00 C ATOM 847 NH1 ARG A 63 5.339 -0.116 6.141 1.00 0.00 N ATOM 848 NH2 ARG A 63 5.282 2.045 5.490 1.00 0.00 N ATOM 0 H ARG A 63 3.638 -1.141 0.683 1.00 0.00 H new ATOM 0 HA ARG A 63 6.265 -1.546 1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.539 -1.069 3.684 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.868 0.050 2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.720 -1.077 2.512 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.369 -2.472 3.352 1.00 0.00 H new ATOM 0 HD2 ARG A 63 2.039 -0.651 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 63 3.488 -1.352 5.423 1.00 0.00 H new ATOM 0 HE ARG A 63 3.336 1.347 4.109 1.00 0.00 H new ATOM 0 HH11 ARG A 63 4.965 -1.064 6.094 1.00 0.00 H new ATOM 0 HH12 ARG A 63 6.147 0.085 6.731 1.00 0.00 H new ATOM 0 HH21 ARG A 63 4.864 2.791 4.933 1.00 0.00 H new ATOM 0 HH22 ARG A 63 6.090 2.242 6.081 1.00 0.00 H new ATOM 862 N GLU A 64 4.446 -4.119 2.124 1.00 0.00 N ATOM 863 CA GLU A 64 4.499 -5.492 2.600 1.00 0.00 C ATOM 864 C GLU A 64 5.025 -6.418 1.506 1.00 0.00 C ATOM 865 O GLU A 64 5.570 -7.483 1.792 1.00 0.00 O ATOM 866 CB GLU A 64 3.101 -5.937 3.035 1.00 0.00 C ATOM 867 CG GLU A 64 3.166 -7.341 3.642 1.00 0.00 C ATOM 868 CD GLU A 64 3.932 -7.302 4.962 1.00 0.00 C ATOM 869 OE1 GLU A 64 4.224 -6.212 5.424 1.00 0.00 O ATOM 870 OE2 GLU A 64 4.215 -8.364 5.489 1.00 0.00 O ATOM 0 H GLU A 64 3.554 -3.845 1.711 1.00 0.00 H new ATOM 0 HA GLU A 64 5.178 -5.545 3.451 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.697 -5.235 3.764 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.426 -5.932 2.179 1.00 0.00 H new ATOM 0 HG2 GLU A 64 2.158 -7.722 3.808 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.655 -8.024 2.948 1.00 0.00 H new ATOM 877 N MET A 65 4.864 -6.002 0.252 1.00 0.00 N ATOM 878 CA MET A 65 5.329 -6.798 -0.871 1.00 0.00 C ATOM 879 C MET A 65 6.830 -6.631 -1.053 1.00 0.00 C ATOM 880 O MET A 65 7.543 -7.596 -1.328 1.00 0.00 O ATOM 881 CB MET A 65 4.569 -6.392 -2.145 1.00 0.00 C ATOM 882 CG MET A 65 5.409 -5.432 -2.999 1.00 0.00 C ATOM 883 SD MET A 65 4.443 -4.909 -4.438 1.00 0.00 S ATOM 884 CE MET A 65 4.416 -6.506 -5.291 1.00 0.00 C ATOM 0 H MET A 65 4.417 -5.122 -0.007 1.00 0.00 H new ATOM 0 HA MET A 65 5.132 -7.851 -0.671 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.322 -7.281 -2.725 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.626 -5.916 -1.875 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.702 -4.564 -2.409 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.327 -5.923 -3.322 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.599 -6.354 -6.355 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.191 -7.152 -4.878 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.442 -6.975 -5.154 1.00 0.00 H new ATOM 894 N LEU A 66 7.305 -5.401 -0.900 1.00 0.00 N ATOM 895 CA LEU A 66 8.724 -5.130 -1.055 1.00 0.00 C ATOM 896 C LEU A 66 9.532 -5.922 -0.037 1.00 0.00 C ATOM 897 O LEU A 66 10.194 -6.903 -0.377 1.00 0.00 O ATOM 898 CB LEU A 66 9.016 -3.642 -0.845 1.00 0.00 C ATOM 899 CG LEU A 66 8.926 -2.856 -2.178 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.483 -2.411 -2.465 1.00 0.00 C ATOM 901 CD2 LEU A 66 9.815 -1.607 -2.105 1.00 0.00 C ATOM 0 H LEU A 66 6.735 -4.587 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 66 9.006 -5.424 -2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.307 -3.228 -0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.011 -3.522 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 66 9.260 -3.517 -2.977 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.452 -1.862 -3.406 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.839 -3.288 -2.535 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.133 -1.767 -1.658 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.749 -1.058 -3.044 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.480 -0.969 -1.287 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.849 -1.906 -1.932 1.00 0.00 H new ATOM 913 N GLY A 67 9.478 -5.481 1.213 1.00 0.00 N ATOM 914 CA GLY A 67 10.219 -6.156 2.276 1.00 0.00 C ATOM 915 C GLY A 67 10.178 -5.366 3.580 1.00 0.00 C ATOM 916 O GLY A 67 11.181 -5.260 4.285 1.00 0.00 O ATOM 0 H GLY A 67 8.938 -4.671 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 67 9.800 -7.149 2.438 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.255 -6.294 1.966 1.00 0.00 H new ATOM 920 N ILE A 68 9.012 -4.818 3.897 1.00 0.00 N ATOM 921 CA ILE A 68 8.853 -4.043 5.120 1.00 0.00 C ATOM 922 C ILE A 68 7.548 -4.433 5.834 1.00 0.00 C ATOM 923 O ILE A 68 6.461 -4.196 5.308 1.00 0.00 O ATOM 924 CB ILE A 68 8.824 -2.554 4.781 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.233 -2.061 4.436 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.312 -1.769 5.976 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.395 -2.065 2.928 1.00 0.00 C ATOM 0 H ILE A 68 8.168 -4.895 3.329 1.00 0.00 H new ATOM 0 HA ILE A 68 9.693 -4.253 5.782 1.00 0.00 H new ATOM 0 HB ILE A 68 8.167 -2.405 3.924 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.389 -1.057 4.830 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.982 -2.704 4.898 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.292 -0.707 5.732 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.305 -2.103 6.226 1.00 0.00 H new ATOM 0 HG23 ILE A 68 8.971 -1.933 6.829 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.394 -1.716 2.669 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.255 -3.078 2.550 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.652 -1.404 2.481 1.00 0.00 H new ATOM 939 N PRO A 69 7.622 -5.018 7.011 1.00 0.00 N ATOM 940 CA PRO A 69 6.405 -5.430 7.777 1.00 0.00 C ATOM 941 C PRO A 69 5.410 -4.288 7.923 1.00 0.00 C ATOM 942 O PRO A 69 4.218 -4.451 7.660 1.00 0.00 O ATOM 943 CB PRO A 69 6.955 -5.809 9.152 1.00 0.00 C ATOM 944 CG PRO A 69 8.378 -6.178 8.924 1.00 0.00 C ATOM 945 CD PRO A 69 8.856 -5.348 7.734 1.00 0.00 C ATOM 0 HA PRO A 69 5.867 -6.235 7.277 1.00 0.00 H new ATOM 0 HB2 PRO A 69 6.873 -4.976 9.851 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.398 -6.642 9.582 1.00 0.00 H new ATOM 0 HG2 PRO A 69 8.979 -5.970 9.809 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.474 -7.244 8.717 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.380 -4.449 8.059 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.547 -5.911 7.107 1.00 0.00 H new ATOM 953 N SER A 70 5.909 -3.128 8.337 1.00 0.00 N ATOM 954 CA SER A 70 5.046 -1.963 8.502 1.00 0.00 C ATOM 955 C SER A 70 5.856 -0.690 8.621 1.00 0.00 C ATOM 956 O SER A 70 5.368 0.330 9.105 1.00 0.00 O ATOM 957 CB SER A 70 4.197 -2.112 9.750 1.00 0.00 C ATOM 958 OG SER A 70 5.030 -2.027 10.899 1.00 0.00 O ATOM 0 H SER A 70 6.891 -2.970 8.562 1.00 0.00 H new ATOM 0 HA SER A 70 4.411 -1.901 7.618 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.435 -1.333 9.781 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.674 -3.068 9.736 1.00 0.00 H new ATOM 0 HG SER A 70 4.483 -2.121 11.707 1.00 0.00 H new ATOM 964 N SER A 71 7.093 -0.767 8.190 1.00 0.00 N ATOM 965 CA SER A 71 7.991 0.375 8.253 1.00 0.00 C ATOM 966 C SER A 71 8.183 0.836 9.695 1.00 0.00 C ATOM 967 O SER A 71 9.028 1.685 9.973 1.00 0.00 O ATOM 968 CB SER A 71 7.444 1.525 7.405 1.00 0.00 C ATOM 969 OG SER A 71 8.293 2.657 7.543 1.00 0.00 O ATOM 0 H SER A 71 7.507 -1.609 7.790 1.00 0.00 H new ATOM 0 HA SER A 71 8.959 0.069 7.857 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.386 1.225 6.359 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.431 1.775 7.721 1.00 0.00 H new ATOM 0 HG SER A 71 7.946 3.395 6.999 1.00 0.00 H new ATOM 975 N ARG A 72 7.392 0.274 10.609 1.00 0.00 N ATOM 976 CA ARG A 72 7.478 0.637 12.011 1.00 0.00 C ATOM 977 C ARG A 72 8.426 -0.287 12.767 1.00 0.00 C ATOM 978 O ARG A 72 9.057 0.122 13.743 1.00 0.00 O ATOM 979 CB ARG A 72 6.094 0.539 12.641 1.00 0.00 C ATOM 980 CG ARG A 72 6.149 1.070 14.069 1.00 0.00 C ATOM 981 CD ARG A 72 4.781 0.897 14.715 1.00 0.00 C ATOM 982 NE ARG A 72 4.530 -0.510 14.998 1.00 0.00 N ATOM 983 CZ ARG A 72 3.369 -0.912 15.500 1.00 0.00 C ATOM 984 NH1 ARG A 72 2.430 -0.039 15.749 1.00 0.00 N ATOM 985 NH2 ARG A 72 3.169 -2.176 15.748 1.00 0.00 N ATOM 0 H ARG A 72 6.688 -0.433 10.398 1.00 0.00 H new ATOM 0 HA ARG A 72 7.861 1.656 12.074 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.375 1.112 12.056 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.754 -0.497 12.639 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.906 0.534 14.641 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.435 2.122 14.069 1.00 0.00 H new ATOM 0 HD2 ARG A 72 4.731 1.475 15.638 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.007 1.286 14.053 1.00 0.00 H new ATOM 0 HE ARG A 72 5.259 -1.198 14.807 1.00 0.00 H new ATOM 0 HH11 ARG A 72 2.589 0.950 15.558 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.537 -0.346 16.135 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.905 -2.856 15.556 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.277 -2.485 16.134 1.00 0.00 H new ATOM 999 N GLU A 73 8.492 -1.544 12.339 1.00 0.00 N ATOM 1000 CA GLU A 73 9.336 -2.522 13.020 1.00 0.00 C ATOM 1001 C GLU A 73 10.794 -2.352 12.651 1.00 0.00 C ATOM 1002 O GLU A 73 11.684 -2.487 13.490 1.00 0.00 O ATOM 1003 CB GLU A 73 8.895 -3.935 12.656 1.00 0.00 C ATOM 1004 CG GLU A 73 7.373 -3.984 12.622 1.00 0.00 C ATOM 1005 CD GLU A 73 6.900 -5.401 12.318 1.00 0.00 C ATOM 1006 OE1 GLU A 73 5.707 -5.583 12.148 1.00 0.00 O ATOM 1007 OE2 GLU A 73 7.740 -6.284 12.264 1.00 0.00 O ATOM 0 H GLU A 73 7.979 -1.907 11.535 1.00 0.00 H new ATOM 0 HA GLU A 73 9.227 -2.358 14.092 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.303 -4.219 11.686 1.00 0.00 H new ATOM 0 HB3 GLU A 73 9.279 -4.649 13.385 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.970 -3.655 13.580 1.00 0.00 H new ATOM 0 HG3 GLU A 73 6.996 -3.296 11.865 1.00 0.00 H new ATOM 1014 N ARG A 74 11.032 -2.075 11.384 1.00 0.00 N ATOM 1015 CA ARG A 74 12.388 -1.910 10.902 1.00 0.00 C ATOM 1016 C ARG A 74 13.082 -0.766 11.627 1.00 0.00 C ATOM 1017 O ARG A 74 14.288 -0.818 11.868 1.00 0.00 O ATOM 1018 CB ARG A 74 12.376 -1.648 9.401 1.00 0.00 C ATOM 1019 CG ARG A 74 11.238 -0.701 9.045 1.00 0.00 C ATOM 1020 CD ARG A 74 11.763 0.396 8.112 1.00 0.00 C ATOM 1021 NE ARG A 74 12.820 1.156 8.773 1.00 0.00 N ATOM 1022 CZ ARG A 74 13.085 2.412 8.426 1.00 0.00 C ATOM 1023 NH1 ARG A 74 12.370 3.002 7.507 1.00 0.00 N ATOM 1024 NH2 ARG A 74 14.056 3.057 9.010 1.00 0.00 N ATOM 0 H ARG A 74 10.309 -1.960 10.674 1.00 0.00 H new ATOM 0 HA ARG A 74 12.941 -2.828 11.101 1.00 0.00 H new ATOM 0 HB2 ARG A 74 13.328 -1.217 9.091 1.00 0.00 H new ATOM 0 HB3 ARG A 74 12.260 -2.588 8.861 1.00 0.00 H new ATOM 0 HG2 ARG A 74 10.431 -1.250 8.561 1.00 0.00 H new ATOM 0 HG3 ARG A 74 10.823 -0.257 9.950 1.00 0.00 H new ATOM 0 HD2 ARG A 74 12.145 -0.050 7.194 1.00 0.00 H new ATOM 0 HD3 ARG A 74 10.949 1.063 7.828 1.00 0.00 H new ATOM 0 HE ARG A 74 13.365 0.716 9.514 1.00 0.00 H new ATOM 0 HH11 ARG A 74 11.607 2.500 7.054 1.00 0.00 H new ATOM 0 HH12 ARG A 74 12.575 3.965 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 74 14.611 2.598 9.732 1.00 0.00 H new ATOM 0 HH22 ARG A 74 14.260 4.020 8.745 1.00 0.00 H new