USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 485 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 12 ASN : amide:sc= -0.111 K(o=-0.22,f=-2.9!) USER MOD Set 1.2: A 43 ASN : amide:sc= -0.111 K(o=-0.22,f=-3.9!) USER MOD Set 2.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 26 ASN : amide:sc= -0.0676 K(o=-0.068,f=-2.2!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HD1:sc= -0.0708 X(o=-0.071,f=-0.071) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.0826 K(o=-0.083,f=-0.86) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0286 K(o=-0.029,f=-1.9!) USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00344) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= -0.0238 (180deg=-0.152) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.046) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 129:sc= 0.939 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -0.0764 X(o=-0.076,f=-0.2) USER MOD Single : A 48 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0155) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -13.707 -6.462 -3.701 1.00 0.00 N ATOM 35 CA LEU A 3 -12.732 -6.105 -2.672 1.00 0.00 C ATOM 36 C LEU A 3 -11.909 -7.363 -2.350 1.00 0.00 C ATOM 37 O LEU A 3 -12.419 -8.319 -1.766 1.00 0.00 O ATOM 38 CB LEU A 3 -13.424 -5.456 -1.458 1.00 0.00 C ATOM 39 CG LEU A 3 -12.536 -4.545 -0.591 1.00 0.00 C ATOM 40 CD1 LEU A 3 -13.391 -3.963 0.548 1.00 0.00 C ATOM 41 CD2 LEU A 3 -11.312 -5.260 -0.002 1.00 0.00 C ATOM 0 HA LEU A 3 -12.039 -5.340 -3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.272 -4.872 -1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.826 -6.248 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 3 -12.148 -3.759 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.775 -3.315 1.171 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.214 -3.386 0.127 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.791 -4.776 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.733 -4.557 0.597 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -11.641 -6.087 0.627 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.691 -5.645 -0.811 1.00 0.00 H new ATOM 53 N ARG A 4 -10.628 -7.348 -2.743 1.00 0.00 N ATOM 54 CA ARG A 4 -9.664 -8.425 -2.607 1.00 0.00 C ATOM 55 C ARG A 4 -9.214 -8.683 -1.164 1.00 0.00 C ATOM 56 O ARG A 4 -9.575 -7.981 -0.220 1.00 0.00 O ATOM 57 CB ARG A 4 -8.457 -8.046 -3.473 1.00 0.00 C ATOM 58 CG ARG A 4 -8.692 -8.308 -4.966 1.00 0.00 C ATOM 59 CD ARG A 4 -7.434 -7.967 -5.774 1.00 0.00 C ATOM 60 NE ARG A 4 -7.708 -7.991 -7.218 1.00 0.00 N ATOM 61 CZ ARG A 4 -6.906 -7.495 -8.177 1.00 0.00 C ATOM 62 NH1 ARG A 4 -5.726 -6.928 -7.878 1.00 0.00 N ATOM 63 NH2 ARG A 4 -7.294 -7.566 -9.458 1.00 0.00 N ATOM 0 H ARG A 4 -10.221 -6.527 -3.192 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.136 -9.354 -2.927 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.227 -6.991 -3.326 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.586 -8.612 -3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.959 -9.354 -5.121 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.532 -7.709 -5.319 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.070 -6.981 -5.486 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.643 -8.680 -5.539 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.582 -8.421 -7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.421 -6.867 -6.907 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -5.134 -6.559 -8.622 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.189 -7.993 -9.697 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -6.694 -7.193 -10.194 1.00 0.00 H new ATOM 77 N LYS A 5 -8.413 -9.749 -1.045 1.00 0.00 N ATOM 78 CA LYS A 5 -7.799 -10.262 0.177 1.00 0.00 C ATOM 79 C LYS A 5 -6.424 -9.653 0.436 1.00 0.00 C ATOM 80 O LYS A 5 -5.997 -9.565 1.587 1.00 0.00 O ATOM 81 CB LYS A 5 -7.758 -11.801 0.156 1.00 0.00 C ATOM 82 CG LYS A 5 -6.905 -12.386 -0.984 1.00 0.00 C ATOM 83 CD LYS A 5 -6.928 -13.921 -0.950 1.00 0.00 C ATOM 84 CE LYS A 5 -6.090 -14.507 -2.095 1.00 0.00 C ATOM 85 NZ LYS A 5 -6.096 -15.980 -2.073 1.00 0.00 N ATOM 0 H LYS A 5 -8.162 -10.311 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 5 -8.424 -9.955 1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.367 -12.157 1.109 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.776 -12.181 0.067 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.282 -12.033 -1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.878 -12.031 -0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.541 -14.273 0.006 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.956 -14.275 -1.028 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.481 -14.155 -3.050 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.065 -14.146 -2.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.520 -16.341 -2.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.700 -16.315 -1.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.072 -16.325 -2.172 1.00 0.00 H new ATOM 99 N LEU A 6 -5.734 -9.239 -0.632 1.00 0.00 N ATOM 100 CA LEU A 6 -4.427 -8.593 -0.543 1.00 0.00 C ATOM 101 C LEU A 6 -4.548 -7.189 0.073 1.00 0.00 C ATOM 102 O LEU A 6 -3.529 -6.571 0.380 1.00 0.00 O ATOM 103 CB LEU A 6 -3.708 -8.611 -1.902 1.00 0.00 C ATOM 104 CG LEU A 6 -4.363 -7.853 -3.075 1.00 0.00 C ATOM 105 CD1 LEU A 6 -4.192 -6.326 -2.976 1.00 0.00 C ATOM 106 CD2 LEU A 6 -3.737 -8.368 -4.382 1.00 0.00 C ATOM 0 H LEU A 6 -6.072 -9.345 -1.588 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.796 -9.166 0.136 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.708 -8.203 -1.757 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.587 -9.652 -2.202 1.00 0.00 H new ATOM 0 HG LEU A 6 -5.436 -8.041 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -4.674 -5.850 -3.830 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.650 -5.968 -2.054 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.131 -6.078 -2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.183 -7.847 -5.229 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.663 -8.184 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.921 -9.438 -4.476 1.00 0.00 H new ATOM 118 N CYS A 7 -5.786 -6.699 0.277 1.00 0.00 N ATOM 119 CA CYS A 7 -6.072 -5.409 0.907 1.00 0.00 C ATOM 120 C CYS A 7 -6.076 -5.552 2.448 1.00 0.00 C ATOM 121 O CYS A 7 -6.624 -4.704 3.151 1.00 0.00 O ATOM 122 CB CYS A 7 -7.403 -4.886 0.351 1.00 0.00 C ATOM 123 SG CYS A 7 -7.295 -4.377 -1.387 1.00 0.00 S ATOM 0 H CYS A 7 -6.628 -7.204 0.000 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.295 -4.681 0.673 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.162 -5.662 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -7.734 -4.039 0.952 1.00 0.00 H new ATOM 128 N ILE A 8 -5.451 -6.626 2.959 1.00 0.00 N ATOM 129 CA ILE A 8 -5.261 -7.030 4.345 1.00 0.00 C ATOM 130 C ILE A 8 -3.755 -7.329 4.551 1.00 0.00 C ATOM 131 O ILE A 8 -3.297 -7.357 5.692 1.00 0.00 O ATOM 132 CB ILE A 8 -6.153 -8.260 4.670 1.00 0.00 C ATOM 133 CG1 ILE A 8 -7.617 -8.034 4.216 1.00 0.00 C ATOM 134 CG2 ILE A 8 -6.123 -8.556 6.183 1.00 0.00 C ATOM 135 CD1 ILE A 8 -8.529 -9.251 4.423 1.00 0.00 C ATOM 0 H ILE A 8 -5.021 -7.304 2.330 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.561 -6.236 5.029 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.751 -9.112 4.122 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.030 -7.186 4.763 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -7.622 -7.765 3.160 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -6.752 -9.420 6.397 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.099 -8.767 6.492 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.496 -7.691 6.731 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -9.536 -9.013 4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -8.143 -10.096 3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -8.557 -9.509 5.482 1.00 0.00 H new ATOM 147 N LEU A 9 -2.980 -7.532 3.460 1.00 0.00 N ATOM 148 CA LEU A 9 -1.552 -7.819 3.442 1.00 0.00 C ATOM 149 C LEU A 9 -0.826 -6.510 3.769 1.00 0.00 C ATOM 150 O LEU A 9 -0.322 -5.833 2.877 1.00 0.00 O ATOM 151 CB LEU A 9 -1.172 -8.387 2.049 1.00 0.00 C ATOM 152 CG LEU A 9 0.157 -9.166 1.956 1.00 0.00 C ATOM 153 CD1 LEU A 9 1.389 -8.295 2.231 1.00 0.00 C ATOM 154 CD2 LEU A 9 0.174 -10.417 2.849 1.00 0.00 C ATOM 0 H LEU A 9 -3.372 -7.495 2.519 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.265 -8.570 4.178 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.976 -9.045 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.130 -7.557 1.343 1.00 0.00 H new ATOM 0 HG LEU A 9 0.216 -9.493 0.918 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.290 -8.903 2.150 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.431 -7.485 1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.322 -7.877 3.236 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.132 -10.926 2.744 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.031 -10.124 3.889 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.629 -11.090 2.548 1.00 0.00 H new ATOM 166 N HIS A 10 -0.796 -6.159 5.062 1.00 0.00 N ATOM 167 CA HIS A 10 -0.187 -4.956 5.634 1.00 0.00 C ATOM 168 C HIS A 10 1.176 -4.608 5.007 1.00 0.00 C ATOM 169 O HIS A 10 1.893 -5.481 4.520 1.00 0.00 O ATOM 170 CB HIS A 10 -0.070 -5.120 7.159 1.00 0.00 C ATOM 171 CG HIS A 10 -1.407 -5.299 7.844 1.00 0.00 C ATOM 172 ND1 HIS A 10 -2.328 -4.254 7.929 1.00 0.00 N ATOM 173 CD2 HIS A 10 -1.943 -6.410 8.443 1.00 0.00 C ATOM 174 CE1 HIS A 10 -3.380 -4.775 8.566 1.00 0.00 C ATOM 175 NE2 HIS A 10 -3.201 -6.066 8.891 1.00 0.00 N ATOM 0 H HIS A 10 -1.224 -6.746 5.779 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.840 -4.115 5.402 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.561 -5.981 7.378 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.430 -4.245 7.575 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.468 -7.375 8.545 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.277 -4.219 8.795 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.864 -6.672 9.374 1.00 0.00 H new ATOM 183 N ARG A 11 1.517 -3.312 5.064 1.00 0.00 N ATOM 184 CA ARG A 11 2.713 -2.660 4.527 1.00 0.00 C ATOM 185 C ARG A 11 3.973 -3.521 4.722 1.00 0.00 C ATOM 186 O ARG A 11 4.178 -4.083 5.799 1.00 0.00 O ATOM 187 CB ARG A 11 2.912 -1.347 5.282 1.00 0.00 C ATOM 188 CG ARG A 11 1.966 -0.262 4.784 1.00 0.00 C ATOM 189 CD ARG A 11 2.131 0.949 5.700 1.00 0.00 C ATOM 190 NE ARG A 11 1.476 0.756 7.003 1.00 0.00 N ATOM 191 CZ ARG A 11 1.461 1.649 8.008 1.00 0.00 C ATOM 192 NH1 ARG A 11 2.046 2.851 7.883 1.00 0.00 N ATOM 193 NH2 ARG A 11 0.843 1.334 9.156 1.00 0.00 N ATOM 0 H ARG A 11 0.908 -2.638 5.528 1.00 0.00 H new ATOM 0 HA ARG A 11 2.570 -2.503 3.458 1.00 0.00 H new ATOM 0 HB2 ARG A 11 2.749 -1.511 6.347 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.943 -1.013 5.165 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.197 0.004 3.752 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.935 -0.616 4.799 1.00 0.00 H new ATOM 0 HD2 ARG A 11 3.192 1.143 5.854 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.713 1.830 5.213 1.00 0.00 H new ATOM 0 HE ARG A 11 0.993 -0.129 7.157 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.514 3.102 7.012 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.022 3.513 8.659 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.391 0.425 9.259 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.825 2.003 9.926 1.00 0.00 H new ATOM 207 N ASN A 12 4.816 -3.603 3.682 1.00 0.00 N ATOM 208 CA ASN A 12 6.067 -4.365 3.671 1.00 0.00 C ATOM 209 C ASN A 12 7.211 -3.434 3.226 1.00 0.00 C ATOM 210 O ASN A 12 7.788 -3.640 2.159 1.00 0.00 O ATOM 211 CB ASN A 12 5.917 -5.619 2.777 1.00 0.00 C ATOM 212 CG ASN A 12 4.564 -6.322 2.938 1.00 0.00 C ATOM 213 OD1 ASN A 12 3.647 -6.091 2.153 1.00 0.00 O ATOM 214 ND2 ASN A 12 4.435 -7.172 3.960 1.00 0.00 N ATOM 0 H ASN A 12 4.637 -3.125 2.799 1.00 0.00 H new ATOM 0 HA ASN A 12 6.309 -4.730 4.669 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.046 -5.330 1.734 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.715 -6.323 3.014 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.551 -7.657 4.111 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.221 -7.336 4.589 1.00 0.00 H new ATOM 221 N PRO A 13 7.563 -2.414 4.037 1.00 0.00 N ATOM 222 CA PRO A 13 8.600 -1.441 3.742 1.00 0.00 C ATOM 223 C PRO A 13 9.989 -2.040 3.993 1.00 0.00 C ATOM 224 O PRO A 13 10.654 -1.714 4.976 1.00 0.00 O ATOM 225 CB PRO A 13 8.304 -0.250 4.664 1.00 0.00 C ATOM 226 CG PRO A 13 7.737 -0.932 5.906 1.00 0.00 C ATOM 227 CD PRO A 13 6.882 -2.016 5.254 1.00 0.00 C ATOM 0 HA PRO A 13 8.601 -1.133 2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.204 0.323 4.890 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.589 0.442 4.218 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.517 -1.346 6.545 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.148 -0.252 6.521 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.760 -2.867 5.924 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.884 -1.639 5.032 1.00 0.00 H new ATOM 235 N GLY A 14 10.423 -2.926 3.090 1.00 0.00 N ATOM 236 CA GLY A 14 11.713 -3.590 3.156 1.00 0.00 C ATOM 237 C GLY A 14 12.862 -2.643 2.808 1.00 0.00 C ATOM 238 O GLY A 14 12.689 -1.427 2.787 1.00 0.00 O ATOM 0 H GLY A 14 9.869 -3.202 2.279 1.00 0.00 H new ATOM 0 HA2 GLY A 14 11.864 -3.990 4.158 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.721 -4.437 2.470 1.00 0.00 H new ATOM 242 N ARG A 15 14.064 -3.205 2.631 1.00 0.00 N ATOM 243 CA ARG A 15 15.266 -2.481 2.220 1.00 0.00 C ATOM 244 C ARG A 15 15.304 -2.557 0.676 1.00 0.00 C ATOM 245 O ARG A 15 14.274 -2.402 0.022 1.00 0.00 O ATOM 246 CB ARG A 15 16.496 -3.093 2.927 1.00 0.00 C ATOM 247 CG ARG A 15 16.398 -3.009 4.460 1.00 0.00 C ATOM 248 CD ARG A 15 17.613 -3.649 5.151 1.00 0.00 C ATOM 249 NE ARG A 15 18.881 -2.996 4.786 1.00 0.00 N ATOM 250 CZ ARG A 15 19.340 -1.825 5.265 1.00 0.00 C ATOM 251 NH1 ARG A 15 18.644 -1.114 6.167 1.00 0.00 N ATOM 252 NH2 ARG A 15 20.520 -1.357 4.831 1.00 0.00 N ATOM 0 H ARG A 15 14.228 -4.201 2.774 1.00 0.00 H new ATOM 0 HA ARG A 15 15.268 -1.430 2.510 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.600 -4.137 2.630 1.00 0.00 H new ATOM 0 HB3 ARG A 15 17.396 -2.576 2.595 1.00 0.00 H new ATOM 0 HG2 ARG A 15 16.318 -1.965 4.761 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.488 -3.507 4.793 1.00 0.00 H new ATOM 0 HD2 ARG A 15 17.480 -3.598 6.232 1.00 0.00 H new ATOM 0 HD3 ARG A 15 17.663 -4.705 4.885 1.00 0.00 H new ATOM 0 HE ARG A 15 19.468 -3.477 4.105 1.00 0.00 H new ATOM 0 HH11 ARG A 15 17.745 -1.459 6.505 1.00 0.00 H new ATOM 0 HH12 ARG A 15 19.014 -0.229 6.514 1.00 0.00 H new ATOM 0 HH21 ARG A 15 21.058 -1.887 4.146 1.00 0.00 H new ATOM 0 HH22 ARG A 15 20.879 -0.471 5.186 1.00 0.00 H new ATOM 266 N CYS A 16 16.488 -2.816 0.103 1.00 0.00 N ATOM 267 CA CYS A 16 16.816 -3.009 -1.309 1.00 0.00 C ATOM 268 C CYS A 16 17.445 -1.765 -1.960 1.00 0.00 C ATOM 269 O CYS A 16 18.541 -1.364 -1.570 1.00 0.00 O ATOM 270 CB CYS A 16 15.630 -3.640 -2.072 1.00 0.00 C ATOM 271 SG CYS A 16 16.029 -4.461 -3.645 1.00 0.00 S ATOM 0 H CYS A 16 17.324 -2.904 0.681 1.00 0.00 H new ATOM 0 HA CYS A 16 17.620 -3.742 -1.376 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.151 -4.368 -1.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 14.896 -2.859 -2.270 1.00 0.00 H new ATOM 276 N TYR A 17 16.770 -1.170 -2.950 1.00 0.00 N ATOM 277 CA TYR A 17 17.243 -0.039 -3.747 1.00 0.00 C ATOM 278 C TYR A 17 17.341 1.291 -2.974 1.00 0.00 C ATOM 279 O TYR A 17 18.424 1.639 -2.501 1.00 0.00 O ATOM 280 CB TYR A 17 16.325 0.094 -4.985 1.00 0.00 C ATOM 281 CG TYR A 17 16.561 -0.863 -6.152 1.00 0.00 C ATOM 282 CD1 TYR A 17 17.350 -2.032 -6.017 1.00 0.00 C ATOM 283 CD2 TYR A 17 15.942 -0.589 -7.394 1.00 0.00 C ATOM 284 CE1 TYR A 17 17.500 -2.921 -7.101 1.00 0.00 C ATOM 285 CE2 TYR A 17 16.094 -1.477 -8.480 1.00 0.00 C ATOM 286 CZ TYR A 17 16.870 -2.646 -8.334 1.00 0.00 C ATOM 287 OH TYR A 17 17.009 -3.507 -9.385 1.00 0.00 O ATOM 0 H TYR A 17 15.839 -1.479 -3.227 1.00 0.00 H new ATOM 0 HA TYR A 17 18.270 -0.250 -4.044 1.00 0.00 H new ATOM 0 HB2 TYR A 17 15.294 -0.030 -4.653 1.00 0.00 H new ATOM 0 HB3 TYR A 17 16.417 1.112 -5.363 1.00 0.00 H new ATOM 0 HD1 TYR A 17 17.840 -2.243 -5.078 1.00 0.00 H new ATOM 0 HD2 TYR A 17 15.349 0.306 -7.512 1.00 0.00 H new ATOM 0 HE1 TYR A 17 18.098 -3.813 -6.988 1.00 0.00 H new ATOM 0 HE2 TYR A 17 15.616 -1.261 -9.424 1.00 0.00 H new ATOM 0 HH TYR A 17 16.509 -3.166 -10.156 1.00 0.00 H new ATOM 297 N GLN A 18 16.233 2.040 -2.865 1.00 0.00 N ATOM 298 CA GLN A 18 16.189 3.361 -2.237 1.00 0.00 C ATOM 299 C GLN A 18 15.060 3.436 -1.207 1.00 0.00 C ATOM 300 O GLN A 18 14.898 2.568 -0.355 1.00 0.00 O ATOM 301 CB GLN A 18 16.161 4.396 -3.399 1.00 0.00 C ATOM 302 CG GLN A 18 16.611 5.830 -3.032 1.00 0.00 C ATOM 303 CD GLN A 18 18.099 5.929 -2.665 1.00 0.00 C ATOM 304 OE1 GLN A 18 18.891 5.039 -2.967 1.00 0.00 O ATOM 305 NE2 GLN A 18 18.487 7.026 -2.008 1.00 0.00 N ATOM 0 H GLN A 18 15.327 1.734 -3.219 1.00 0.00 H new ATOM 0 HA GLN A 18 17.065 3.589 -1.630 1.00 0.00 H new ATOM 0 HB2 GLN A 18 16.799 4.029 -4.203 1.00 0.00 H new ATOM 0 HB3 GLN A 18 15.146 4.443 -3.794 1.00 0.00 H new ATOM 0 HG2 GLN A 18 16.407 6.493 -3.873 1.00 0.00 H new ATOM 0 HG3 GLN A 18 16.013 6.187 -2.193 1.00 0.00 H new ATOM 0 HE21 GLN A 18 17.805 7.747 -1.772 1.00 0.00 H new ATOM 0 HE22 GLN A 18 19.465 7.142 -1.743 1.00 0.00 H new ATOM 314 N LYS A 19 14.351 4.548 -1.281 1.00 0.00 N ATOM 315 CA LYS A 19 13.234 5.083 -0.595 1.00 0.00 C ATOM 316 C LYS A 19 12.438 5.653 -1.784 1.00 0.00 C ATOM 317 O LYS A 19 12.912 6.423 -2.622 1.00 0.00 O ATOM 318 CB LYS A 19 13.649 6.201 0.340 1.00 0.00 C ATOM 319 CG LYS A 19 12.643 6.504 1.447 1.00 0.00 C ATOM 320 CD LYS A 19 13.099 7.827 2.067 1.00 0.00 C ATOM 321 CE LYS A 19 12.279 8.204 3.305 1.00 0.00 C ATOM 322 NZ LYS A 19 12.702 9.501 3.859 1.00 0.00 N ATOM 0 H LYS A 19 14.633 5.225 -1.990 1.00 0.00 H new ATOM 0 HA LYS A 19 12.700 4.368 0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.605 5.941 0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.810 7.106 -0.245 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.633 6.587 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.627 5.707 2.191 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.152 7.754 2.340 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.017 8.621 1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.222 8.247 3.043 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.388 7.430 4.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.127 9.725 4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.705 9.452 4.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.574 10.243 3.142 1.00 0.00 H new ATOM 336 N ILE A 20 11.218 5.200 -1.797 1.00 0.00 N ATOM 337 CA ILE A 20 10.137 5.444 -2.739 1.00 0.00 C ATOM 338 C ILE A 20 8.817 5.583 -1.967 1.00 0.00 C ATOM 339 O ILE A 20 8.098 4.592 -1.828 1.00 0.00 O ATOM 340 CB ILE A 20 10.011 4.282 -3.769 1.00 0.00 C ATOM 341 CG1 ILE A 20 11.316 3.733 -4.388 1.00 0.00 C ATOM 342 CG2 ILE A 20 9.039 4.750 -4.870 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.956 4.604 -5.465 1.00 0.00 C ATOM 0 H ILE A 20 10.908 4.570 -1.057 1.00 0.00 H new ATOM 0 HA ILE A 20 10.357 6.362 -3.284 1.00 0.00 H new ATOM 0 HB ILE A 20 9.646 3.422 -3.207 1.00 0.00 H new ATOM 0 HG12 ILE A 20 12.041 3.585 -3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 20 11.109 2.752 -4.816 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.924 3.961 -5.613 1.00 0.00 H new ATOM 0 HG22 ILE A 20 8.069 4.976 -4.427 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.436 5.645 -5.349 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.864 4.124 -5.829 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.257 4.733 -6.292 1.00 0.00 H new ATOM 0 HD13 ILE A 20 12.204 5.579 -5.045 1.00 0.00 H new ATOM 355 N PRO A 21 8.445 6.771 -1.459 1.00 0.00 N ATOM 356 CA PRO A 21 7.189 6.895 -0.749 1.00 0.00 C ATOM 357 C PRO A 21 6.001 6.643 -1.676 1.00 0.00 C ATOM 358 O PRO A 21 5.912 7.165 -2.787 1.00 0.00 O ATOM 359 CB PRO A 21 7.144 8.266 -0.109 1.00 0.00 C ATOM 360 CG PRO A 21 8.252 9.055 -0.819 1.00 0.00 C ATOM 361 CD PRO A 21 9.217 7.998 -1.375 1.00 0.00 C ATOM 0 HA PRO A 21 7.120 6.137 0.031 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.171 8.737 -0.246 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.322 8.209 0.965 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.843 9.672 -1.619 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.761 9.726 -0.127 1.00 0.00 H new ATOM 0 HD2 PRO A 21 9.597 8.290 -2.354 1.00 0.00 H new ATOM 0 HD3 PRO A 21 10.081 7.874 -0.722 1.00 0.00 H new ATOM 369 N ALA A 22 5.111 5.803 -1.153 1.00 0.00 N ATOM 370 CA ALA A 22 3.873 5.341 -1.784 1.00 0.00 C ATOM 371 C ALA A 22 2.704 5.474 -0.796 1.00 0.00 C ATOM 372 O ALA A 22 2.725 6.377 0.040 1.00 0.00 O ATOM 373 CB ALA A 22 4.107 3.905 -2.278 1.00 0.00 C ATOM 0 H ALA A 22 5.240 5.402 -0.224 1.00 0.00 H new ATOM 0 HA ALA A 22 3.602 5.951 -2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.200 3.532 -2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.925 3.897 -2.998 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.362 3.266 -1.432 1.00 0.00 H new ATOM 379 N PHE A 23 1.667 4.624 -0.911 1.00 0.00 N ATOM 380 CA PHE A 23 0.496 4.622 -0.037 1.00 0.00 C ATOM 381 C PHE A 23 0.069 3.175 0.279 1.00 0.00 C ATOM 382 O PHE A 23 0.384 2.231 -0.445 1.00 0.00 O ATOM 383 CB PHE A 23 -0.708 5.302 -0.705 1.00 0.00 C ATOM 384 CG PHE A 23 -0.512 6.736 -1.163 1.00 0.00 C ATOM 385 CD1 PHE A 23 0.251 7.026 -2.314 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.081 7.793 -0.420 1.00 0.00 C ATOM 387 CE1 PHE A 23 0.583 8.364 -2.620 1.00 0.00 C ATOM 388 CE2 PHE A 23 -0.752 9.130 -0.723 1.00 0.00 C ATOM 389 CZ PHE A 23 0.090 9.415 -1.818 1.00 0.00 C ATOM 0 H PHE A 23 1.626 3.905 -1.634 1.00 0.00 H new ATOM 0 HA PHE A 23 0.779 5.162 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.000 4.705 -1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.543 5.279 -0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.581 6.226 -2.960 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -1.770 7.577 0.383 1.00 0.00 H new ATOM 0 HE1 PHE A 23 1.215 8.583 -3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.144 9.934 -0.118 1.00 0.00 H new ATOM 0 HZ PHE A 23 0.357 10.437 -2.042 1.00 0.00 H new ATOM 399 N TYR A 24 -0.696 3.048 1.364 1.00 0.00 N ATOM 400 CA TYR A 24 -1.278 1.830 1.922 1.00 0.00 C ATOM 401 C TYR A 24 -2.694 2.133 2.418 1.00 0.00 C ATOM 402 O TYR A 24 -2.941 3.230 2.913 1.00 0.00 O ATOM 403 CB TYR A 24 -0.406 1.286 3.069 1.00 0.00 C ATOM 404 CG TYR A 24 -0.803 1.732 4.476 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.582 3.066 4.891 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.427 0.822 5.360 1.00 0.00 C ATOM 407 CE1 TYR A 24 -0.929 3.468 6.197 1.00 0.00 C ATOM 408 CE2 TYR A 24 -1.795 1.231 6.658 1.00 0.00 C ATOM 409 CZ TYR A 24 -1.546 2.555 7.078 1.00 0.00 C ATOM 410 OH TYR A 24 -1.890 2.953 8.338 1.00 0.00 O ATOM 0 H TYR A 24 -0.945 3.865 1.921 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.323 1.065 1.147 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.430 0.197 3.033 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.626 1.588 2.890 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.146 3.778 4.206 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.623 -0.191 5.040 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.722 4.476 6.524 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.268 0.531 7.331 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.306 2.205 8.815 1.00 0.00 H new ATOM 420 N TYR A 25 -3.588 1.137 2.398 1.00 0.00 N ATOM 421 CA TYR A 25 -4.970 1.295 2.842 1.00 0.00 C ATOM 422 C TYR A 25 -4.953 1.252 4.370 1.00 0.00 C ATOM 423 O TYR A 25 -4.626 0.208 4.936 1.00 0.00 O ATOM 424 CB TYR A 25 -5.830 0.155 2.256 1.00 0.00 C ATOM 425 CG TYR A 25 -7.229 -0.034 2.838 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.928 1.037 3.444 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.842 -1.306 2.772 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.185 0.817 4.043 1.00 0.00 C ATOM 429 CE2 TYR A 25 -9.149 -1.498 3.270 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.808 -0.443 3.937 1.00 0.00 C ATOM 431 OH TYR A 25 -11.051 -0.634 4.469 1.00 0.00 O ATOM 0 H TYR A 25 -3.368 0.196 2.071 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.401 2.237 2.502 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.930 0.324 1.184 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -5.283 -0.779 2.381 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.497 2.027 3.448 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -7.307 -2.137 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.671 1.615 4.584 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.643 -2.450 3.141 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.337 -1.557 4.309 1.00 0.00 H new ATOM 441 N ASN A 26 -5.281 2.378 5.039 1.00 0.00 N ATOM 442 CA ASN A 26 -5.293 2.416 6.487 1.00 0.00 C ATOM 443 C ASN A 26 -6.623 1.796 6.924 1.00 0.00 C ATOM 444 O ASN A 26 -7.673 2.429 6.797 1.00 0.00 O ATOM 445 CB ASN A 26 -5.120 3.864 6.972 1.00 0.00 C ATOM 446 CG ASN A 26 -4.870 3.954 8.480 1.00 0.00 C ATOM 447 OD1 ASN A 26 -5.082 2.997 9.223 1.00 0.00 O ATOM 448 ND2 ASN A 26 -4.385 5.109 8.934 1.00 0.00 N ATOM 0 H ASN A 26 -5.536 3.257 4.589 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.469 1.853 6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.286 4.324 6.441 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -6.013 4.437 6.721 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.177 5.220 9.926 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.221 5.882 8.289 1.00 0.00 H new ATOM 455 N GLN A 27 -6.569 0.553 7.425 1.00 0.00 N ATOM 456 CA GLN A 27 -7.725 -0.220 7.872 1.00 0.00 C ATOM 457 C GLN A 27 -8.131 0.159 9.306 1.00 0.00 C ATOM 458 O GLN A 27 -8.326 -0.692 10.173 1.00 0.00 O ATOM 459 CB GLN A 27 -7.406 -1.724 7.747 1.00 0.00 C ATOM 460 CG GLN A 27 -6.918 -2.104 6.341 1.00 0.00 C ATOM 461 CD GLN A 27 -6.662 -3.604 6.210 1.00 0.00 C ATOM 462 OE1 GLN A 27 -5.513 -4.041 6.243 1.00 0.00 O ATOM 463 NE2 GLN A 27 -7.727 -4.397 6.061 1.00 0.00 N ATOM 0 H GLN A 27 -5.690 0.047 7.531 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.580 0.012 7.237 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.644 -1.993 8.478 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.297 -2.303 7.988 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.661 -1.797 5.604 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -6.001 -1.559 6.116 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -8.664 -3.994 6.039 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.603 -5.405 5.970 1.00 0.00 H new ATOM 472 N LYS A 28 -8.255 1.469 9.519 1.00 0.00 N ATOM 473 CA LYS A 28 -8.661 2.170 10.738 1.00 0.00 C ATOM 474 C LYS A 28 -9.644 3.262 10.304 1.00 0.00 C ATOM 475 O LYS A 28 -10.676 3.507 10.927 1.00 0.00 O ATOM 476 CB LYS A 28 -7.432 2.740 11.467 1.00 0.00 C ATOM 477 CG LYS A 28 -7.794 3.303 12.851 1.00 0.00 C ATOM 478 CD LYS A 28 -6.612 4.019 13.528 1.00 0.00 C ATOM 479 CE LYS A 28 -5.373 3.137 13.750 1.00 0.00 C ATOM 480 NZ LYS A 28 -5.670 1.951 14.572 1.00 0.00 N ATOM 0 H LYS A 28 -8.054 2.131 8.769 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.143 1.500 11.450 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -6.681 1.958 11.579 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.984 3.527 10.861 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -8.626 4.000 12.749 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.136 2.490 13.491 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.327 4.877 12.919 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.943 4.407 14.491 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.979 2.818 12.785 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.593 3.725 14.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.801 1.397 14.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.037 2.253 15.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.382 1.365 14.092 1.00 0.00 H new ATOM 494 N LYS A 29 -9.266 3.883 9.189 1.00 0.00 N ATOM 495 CA LYS A 29 -9.893 4.917 8.421 1.00 0.00 C ATOM 496 C LYS A 29 -10.771 4.260 7.398 1.00 0.00 C ATOM 497 O LYS A 29 -11.713 3.553 7.764 1.00 0.00 O ATOM 498 CB LYS A 29 -8.746 5.804 7.895 1.00 0.00 C ATOM 499 CG LYS A 29 -9.130 7.091 7.135 1.00 0.00 C ATOM 500 CD LYS A 29 -10.058 8.037 7.919 1.00 0.00 C ATOM 501 CE LYS A 29 -9.538 8.427 9.311 1.00 0.00 C ATOM 502 NZ LYS A 29 -8.222 9.088 9.253 1.00 0.00 N ATOM 0 H LYS A 29 -8.381 3.621 8.755 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.565 5.576 8.970 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.124 6.088 8.744 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.127 5.196 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.219 7.629 6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.618 6.815 6.200 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.210 8.944 7.334 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.033 7.561 8.029 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.255 9.093 9.791 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.466 7.534 9.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.913 9.332 10.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.529 8.445 8.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.294 9.955 8.682 1.00 0.00 H new ATOM 516 N LYS A 30 -10.437 4.479 6.134 1.00 0.00 N ATOM 517 CA LYS A 30 -11.246 4.052 5.021 1.00 0.00 C ATOM 518 C LYS A 30 -10.658 4.559 3.685 1.00 0.00 C ATOM 519 O LYS A 30 -11.408 4.747 2.725 1.00 0.00 O ATOM 520 CB LYS A 30 -12.657 4.634 5.245 1.00 0.00 C ATOM 521 CG LYS A 30 -12.608 6.143 5.428 1.00 0.00 C ATOM 522 CD LYS A 30 -13.984 6.817 5.539 1.00 0.00 C ATOM 523 CE LYS A 30 -14.823 6.717 4.254 1.00 0.00 C ATOM 524 NZ LYS A 30 -14.115 7.246 3.074 1.00 0.00 N ATOM 0 H LYS A 30 -9.584 4.965 5.858 1.00 0.00 H new ATOM 0 HA LYS A 30 -11.276 2.964 4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.293 4.389 4.395 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.108 4.173 6.124 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -12.034 6.369 6.326 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -12.070 6.581 4.587 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.537 6.362 6.361 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.845 7.868 5.792 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -15.088 5.675 4.077 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.756 7.264 4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -14.776 7.313 2.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -13.736 8.190 3.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.332 6.608 2.824 1.00 0.00 H new ATOM 538 N GLN A 31 -9.336 4.792 3.605 1.00 0.00 N ATOM 539 CA GLN A 31 -8.669 5.334 2.426 1.00 0.00 C ATOM 540 C GLN A 31 -7.166 5.060 2.529 1.00 0.00 C ATOM 541 O GLN A 31 -6.668 4.617 3.571 1.00 0.00 O ATOM 542 CB GLN A 31 -8.993 6.847 2.345 1.00 0.00 C ATOM 543 CG GLN A 31 -8.348 7.591 1.163 1.00 0.00 C ATOM 544 CD GLN A 31 -8.974 8.968 0.926 1.00 0.00 C ATOM 545 OE1 GLN A 31 -9.548 9.221 -0.132 1.00 0.00 O ATOM 546 NE2 GLN A 31 -8.856 9.869 1.905 1.00 0.00 N ATOM 0 H GLN A 31 -8.697 4.603 4.377 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.020 4.860 1.510 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.075 6.968 2.284 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.671 7.322 3.272 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.281 7.708 1.350 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.449 6.989 0.260 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -8.373 9.623 2.769 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -9.249 10.803 1.789 1.00 0.00 H new ATOM 555 N CYS A 32 -6.431 5.323 1.439 1.00 0.00 N ATOM 556 CA CYS A 32 -5.013 5.099 1.383 1.00 0.00 C ATOM 557 C CYS A 32 -4.247 6.266 1.976 1.00 0.00 C ATOM 558 O CYS A 32 -4.289 7.384 1.460 1.00 0.00 O ATOM 559 CB CYS A 32 -4.566 4.883 -0.061 1.00 0.00 C ATOM 560 SG CYS A 32 -3.521 3.454 -0.415 1.00 0.00 S ATOM 0 H CYS A 32 -6.823 5.699 0.576 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.798 4.206 1.970 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.460 4.806 -0.680 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.031 5.777 -0.383 1.00 0.00 H new ATOM 565 N GLU A 33 -3.573 5.984 3.087 1.00 0.00 N ATOM 566 CA GLU A 33 -2.682 6.919 3.738 1.00 0.00 C ATOM 567 C GLU A 33 -1.351 6.644 3.062 1.00 0.00 C ATOM 568 O GLU A 33 -1.122 5.606 2.449 1.00 0.00 O ATOM 569 CB GLU A 33 -2.626 6.669 5.239 1.00 0.00 C ATOM 570 CG GLU A 33 -1.518 7.277 6.095 1.00 0.00 C ATOM 571 CD GLU A 33 -1.512 8.808 6.082 1.00 0.00 C ATOM 572 OE1 GLU A 33 -2.484 9.387 6.616 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.537 9.374 5.542 1.00 0.00 O ATOM 0 H GLU A 33 -3.636 5.084 3.562 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.994 7.959 3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.574 7.009 5.655 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.584 5.589 5.382 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.630 6.930 7.122 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.554 6.914 5.740 1.00 0.00 H new ATOM 580 N GLY A 34 -0.452 7.591 3.203 1.00 0.00 N ATOM 581 CA GLY A 34 0.865 7.463 2.575 1.00 0.00 C ATOM 582 C GLY A 34 1.838 6.703 3.464 1.00 0.00 C ATOM 583 O GLY A 34 1.757 6.842 4.686 1.00 0.00 O ATOM 0 H GLY A 34 -0.594 8.449 3.736 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.765 6.947 1.620 1.00 0.00 H new ATOM 0 HA3 GLY A 34 1.265 8.454 2.361 1.00 0.00 H new ATOM 587 N PHE A 35 2.757 5.909 2.881 1.00 0.00 N ATOM 588 CA PHE A 35 3.688 5.169 3.725 1.00 0.00 C ATOM 589 C PHE A 35 5.029 5.115 2.966 1.00 0.00 C ATOM 590 O PHE A 35 5.049 5.109 1.732 1.00 0.00 O ATOM 591 CB PHE A 35 3.195 3.726 3.972 1.00 0.00 C ATOM 592 CG PHE A 35 3.503 2.607 2.989 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.957 2.553 1.698 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.389 1.585 3.411 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.182 1.421 0.886 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.604 0.446 2.611 1.00 0.00 C ATOM 597 CZ PHE A 35 3.990 0.359 1.345 1.00 0.00 C ATOM 0 H PHE A 35 2.867 5.772 1.876 1.00 0.00 H new ATOM 0 HA PHE A 35 3.781 5.660 4.694 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.590 3.417 4.940 1.00 0.00 H new ATOM 0 HB3 PHE A 35 2.110 3.773 4.070 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.365 3.376 1.326 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.904 1.680 4.355 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.732 1.367 -0.094 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.235 -0.356 2.965 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.137 -0.516 0.729 1.00 0.00 H new ATOM 607 N THR A 36 6.155 5.048 3.690 1.00 0.00 N ATOM 608 CA THR A 36 7.485 4.972 3.082 1.00 0.00 C ATOM 609 C THR A 36 7.724 3.529 2.614 1.00 0.00 C ATOM 610 O THR A 36 7.528 2.602 3.396 1.00 0.00 O ATOM 611 CB THR A 36 8.569 5.412 4.084 1.00 0.00 C ATOM 612 OG1 THR A 36 8.318 6.734 4.524 1.00 0.00 O ATOM 613 CG2 THR A 36 9.956 5.373 3.423 1.00 0.00 C ATOM 0 H THR A 36 6.167 5.045 4.710 1.00 0.00 H new ATOM 0 HA THR A 36 7.540 5.647 2.228 1.00 0.00 H new ATOM 0 HB THR A 36 8.545 4.727 4.931 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.011 7.004 5.162 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.711 5.687 4.144 1.00 0.00 H new ATOM 0 HG22 THR A 36 10.172 4.358 3.090 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.970 6.047 2.566 1.00 0.00 H new ATOM 621 N TRP A 37 8.148 3.340 1.355 1.00 0.00 N ATOM 622 CA TRP A 37 8.433 2.036 0.746 1.00 0.00 C ATOM 623 C TRP A 37 9.801 2.093 0.042 1.00 0.00 C ATOM 624 O TRP A 37 10.081 3.091 -0.609 1.00 0.00 O ATOM 625 CB TRP A 37 7.272 1.682 -0.210 1.00 0.00 C ATOM 626 CG TRP A 37 7.634 0.676 -1.253 1.00 0.00 C ATOM 627 CD1 TRP A 37 8.069 -0.581 -1.039 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.714 0.886 -2.690 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.682 -1.038 -2.188 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.525 -0.149 -3.240 1.00 0.00 C ATOM 631 CE3 TRP A 37 7.275 1.907 -3.566 1.00 0.00 C ATOM 632 CZ2 TRP A 37 8.998 -0.081 -4.570 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.604 1.883 -4.936 1.00 0.00 C ATOM 634 CH2 TRP A 37 8.534 0.943 -5.418 1.00 0.00 C ATOM 0 H TRP A 37 8.306 4.117 0.714 1.00 0.00 H new ATOM 0 HA TRP A 37 8.498 1.247 1.495 1.00 0.00 H new ATOM 0 HB2 TRP A 37 6.436 1.300 0.375 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.928 2.592 -0.701 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.957 -1.138 -0.121 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.188 -1.921 -2.255 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.677 2.719 -3.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.709 -0.808 -4.933 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.143 2.585 -5.615 1.00 0.00 H new ATOM 0 HH2 TRP A 37 8.891 1.007 -6.435 1.00 0.00 H new ATOM 645 N SER A 38 10.655 1.052 0.135 1.00 0.00 N ATOM 646 CA SER A 38 11.972 1.062 -0.519 1.00 0.00 C ATOM 647 C SER A 38 11.864 0.524 -1.955 1.00 0.00 C ATOM 648 O SER A 38 11.184 1.146 -2.769 1.00 0.00 O ATOM 649 CB SER A 38 13.001 0.316 0.344 1.00 0.00 C ATOM 650 OG SER A 38 13.171 0.978 1.581 1.00 0.00 O ATOM 0 H SER A 38 10.453 0.199 0.656 1.00 0.00 H new ATOM 0 HA SER A 38 12.332 2.087 -0.607 1.00 0.00 H new ATOM 0 HB2 SER A 38 12.670 -0.708 0.514 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.955 0.260 -0.181 1.00 0.00 H new ATOM 0 HG SER A 38 13.067 0.335 2.313 1.00 0.00 H new ATOM 656 N GLY A 39 12.532 -0.596 -2.281 1.00 0.00 N ATOM 657 CA GLY A 39 12.535 -1.216 -3.602 1.00 0.00 C ATOM 658 C GLY A 39 11.882 -2.596 -3.539 1.00 0.00 C ATOM 659 O GLY A 39 10.666 -2.700 -3.391 1.00 0.00 O ATOM 0 H GLY A 39 13.101 -1.105 -1.605 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.999 -0.584 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 39 13.558 -1.306 -3.967 1.00 0.00 H new ATOM 663 N CYS A 40 12.697 -3.653 -3.663 1.00 0.00 N ATOM 664 CA CYS A 40 12.274 -5.048 -3.623 1.00 0.00 C ATOM 665 C CYS A 40 11.930 -5.430 -2.171 1.00 0.00 C ATOM 666 O CYS A 40 12.732 -6.033 -1.459 1.00 0.00 O ATOM 667 CB CYS A 40 13.338 -5.946 -4.296 1.00 0.00 C ATOM 668 SG CYS A 40 14.981 -6.219 -3.545 1.00 0.00 S ATOM 0 H CYS A 40 13.703 -3.550 -3.798 1.00 0.00 H new ATOM 0 HA CYS A 40 11.364 -5.202 -4.202 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.884 -6.928 -4.428 1.00 0.00 H new ATOM 0 HB3 CYS A 40 13.510 -5.538 -5.292 1.00 0.00 H new ATOM 673 N GLY A 41 10.713 -5.057 -1.743 1.00 0.00 N ATOM 674 CA GLY A 41 10.168 -5.294 -0.411 1.00 0.00 C ATOM 675 C GLY A 41 8.637 -5.228 -0.427 1.00 0.00 C ATOM 676 O GLY A 41 7.975 -6.188 -0.029 1.00 0.00 O ATOM 0 H GLY A 41 10.059 -4.561 -2.348 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.490 -6.271 -0.050 1.00 0.00 H new ATOM 0 HA3 GLY A 41 10.561 -4.552 0.284 1.00 0.00 H new ATOM 680 N GLY A 42 8.080 -4.092 -0.880 1.00 0.00 N ATOM 681 CA GLY A 42 6.646 -3.833 -0.974 1.00 0.00 C ATOM 682 C GLY A 42 5.943 -4.857 -1.867 1.00 0.00 C ATOM 683 O GLY A 42 6.275 -4.968 -3.048 1.00 0.00 O ATOM 0 H GLY A 42 8.643 -3.304 -1.201 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.206 -3.857 0.023 1.00 0.00 H new ATOM 0 HA3 GLY A 42 6.482 -2.831 -1.371 1.00 0.00 H new ATOM 687 N ASN A 43 4.972 -5.594 -1.303 1.00 0.00 N ATOM 688 CA ASN A 43 4.205 -6.623 -2.003 1.00 0.00 C ATOM 689 C ASN A 43 3.037 -5.983 -2.776 1.00 0.00 C ATOM 690 O ASN A 43 3.273 -5.084 -3.584 1.00 0.00 O ATOM 691 CB ASN A 43 3.781 -7.719 -1.000 1.00 0.00 C ATOM 692 CG ASN A 43 4.978 -8.421 -0.344 1.00 0.00 C ATOM 693 OD1 ASN A 43 5.104 -8.438 0.878 1.00 0.00 O ATOM 694 ND2 ASN A 43 5.863 -9.013 -1.151 1.00 0.00 N ATOM 0 H ASN A 43 4.697 -5.484 -0.327 1.00 0.00 H new ATOM 0 HA ASN A 43 4.817 -7.117 -2.757 1.00 0.00 H new ATOM 0 HB2 ASN A 43 3.157 -7.274 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 43 3.169 -8.459 -1.515 1.00 0.00 H new ATOM 0 HD21 ASN A 43 6.670 -9.496 -0.756 1.00 0.00 H new ATOM 0 HD22 ASN A 43 5.732 -8.982 -2.162 1.00 0.00 H new ATOM 701 N SER A 44 1.790 -6.432 -2.557 1.00 0.00 N ATOM 702 CA SER A 44 0.606 -5.943 -3.250 1.00 0.00 C ATOM 703 C SER A 44 -0.045 -4.712 -2.602 1.00 0.00 C ATOM 704 O SER A 44 -0.564 -3.879 -3.347 1.00 0.00 O ATOM 705 CB SER A 44 -0.412 -7.080 -3.341 1.00 0.00 C ATOM 706 OG SER A 44 0.111 -8.194 -4.038 1.00 0.00 O ATOM 0 H SER A 44 1.582 -7.162 -1.876 1.00 0.00 H new ATOM 0 HA SER A 44 0.932 -5.616 -4.237 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.708 -7.385 -2.337 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.311 -6.725 -3.845 1.00 0.00 H new ATOM 0 HG SER A 44 -0.565 -8.903 -4.076 1.00 0.00 H new ATOM 712 N ASN A 45 -0.029 -4.555 -1.259 1.00 0.00 N ATOM 713 CA ASN A 45 -0.665 -3.396 -0.597 1.00 0.00 C ATOM 714 C ASN A 45 0.093 -2.058 -0.764 1.00 0.00 C ATOM 715 O ASN A 45 -0.134 -1.097 -0.031 1.00 0.00 O ATOM 716 CB ASN A 45 -1.002 -3.774 0.864 1.00 0.00 C ATOM 717 CG ASN A 45 -2.082 -2.905 1.530 1.00 0.00 C ATOM 718 OD1 ASN A 45 -3.261 -3.060 1.216 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.725 -2.027 2.475 1.00 0.00 N ATOM 0 H ASN A 45 0.414 -5.212 -0.617 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.599 -3.179 -1.115 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.328 -4.814 0.888 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.090 -3.712 1.458 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.436 -1.471 2.950 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.741 -1.914 2.721 1.00 0.00 H new ATOM 726 N ARG A 46 1.017 -2.035 -1.726 1.00 0.00 N ATOM 727 CA ARG A 46 1.882 -0.977 -2.202 1.00 0.00 C ATOM 728 C ARG A 46 1.204 -0.233 -3.370 1.00 0.00 C ATOM 729 O ARG A 46 1.318 -0.678 -4.511 1.00 0.00 O ATOM 730 CB ARG A 46 3.184 -1.713 -2.545 1.00 0.00 C ATOM 731 CG ARG A 46 4.370 -0.880 -3.064 1.00 0.00 C ATOM 732 CD ARG A 46 4.287 -0.618 -4.580 1.00 0.00 C ATOM 733 NE ARG A 46 5.595 -0.739 -5.244 1.00 0.00 N ATOM 734 CZ ARG A 46 5.770 -0.911 -6.569 1.00 0.00 C ATOM 735 NH1 ARG A 46 4.746 -0.791 -7.428 1.00 0.00 N ATOM 736 NH2 ARG A 46 6.984 -1.220 -7.046 1.00 0.00 N ATOM 0 H ARG A 46 1.192 -2.887 -2.259 1.00 0.00 H new ATOM 0 HA ARG A 46 2.089 -0.180 -1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.514 -2.242 -1.651 1.00 0.00 H new ATOM 0 HB3 ARG A 46 2.953 -2.469 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.400 0.072 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.301 -1.400 -2.839 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.588 -1.323 -5.030 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.887 0.381 -4.752 1.00 0.00 H new ATOM 0 HE ARG A 46 6.429 -0.689 -4.659 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.813 -0.566 -7.082 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.900 -0.925 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 46 7.772 -1.324 -6.407 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.120 -1.351 -8.048 1.00 0.00 H new ATOM 750 N PHE A 47 0.487 0.875 -3.116 1.00 0.00 N ATOM 751 CA PHE A 47 -0.220 1.688 -4.086 1.00 0.00 C ATOM 752 C PHE A 47 0.416 3.058 -4.336 1.00 0.00 C ATOM 753 O PHE A 47 0.840 3.729 -3.403 1.00 0.00 O ATOM 754 CB PHE A 47 -1.659 1.830 -3.601 1.00 0.00 C ATOM 755 CG PHE A 47 -2.303 0.568 -3.049 1.00 0.00 C ATOM 756 CD1 PHE A 47 -2.854 -0.381 -3.939 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.343 0.329 -1.661 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.457 -1.554 -3.439 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.022 -0.797 -1.158 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.537 -1.762 -2.047 1.00 0.00 C ATOM 0 H PHE A 47 0.388 1.238 -2.168 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.173 1.187 -5.053 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.687 2.597 -2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.267 2.192 -4.430 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.813 -0.208 -5.004 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.852 1.011 -0.982 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -3.856 -2.291 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.148 -0.921 -0.093 1.00 0.00 H new ATOM 0 HZ PHE A 47 -3.993 -2.662 -1.661 1.00 0.00 H new ATOM 770 N LYS A 48 0.436 3.481 -5.607 1.00 0.00 N ATOM 771 CA LYS A 48 0.981 4.726 -6.105 1.00 0.00 C ATOM 772 C LYS A 48 0.060 5.919 -5.844 1.00 0.00 C ATOM 773 O LYS A 48 0.550 6.948 -5.382 1.00 0.00 O ATOM 774 CB LYS A 48 1.220 4.543 -7.604 1.00 0.00 C ATOM 775 CG LYS A 48 2.429 3.638 -7.881 1.00 0.00 C ATOM 776 CD LYS A 48 2.730 3.638 -9.383 1.00 0.00 C ATOM 777 CE LYS A 48 3.921 2.741 -9.749 1.00 0.00 C ATOM 778 NZ LYS A 48 3.632 1.314 -9.526 1.00 0.00 N ATOM 0 H LYS A 48 0.041 2.914 -6.357 1.00 0.00 H new ATOM 0 HA LYS A 48 1.909 4.952 -5.579 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.331 4.113 -8.064 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.380 5.516 -8.068 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.297 3.992 -7.325 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.224 2.623 -7.540 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.847 3.302 -9.926 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.935 4.658 -9.708 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.184 2.898 -10.795 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.788 3.031 -9.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.445 0.743 -9.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.457 1.149 -8.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.790 1.041 -10.072 1.00 0.00 H new ATOM 792 N THR A 49 -1.237 5.820 -6.185 1.00 0.00 N ATOM 793 CA THR A 49 -2.206 6.896 -5.949 1.00 0.00 C ATOM 794 C THR A 49 -3.314 6.382 -5.019 1.00 0.00 C ATOM 795 O THR A 49 -3.548 5.178 -4.900 1.00 0.00 O ATOM 796 CB THR A 49 -2.737 7.520 -7.264 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.770 6.749 -7.839 1.00 0.00 O ATOM 798 CG2 THR A 49 -1.633 7.695 -8.319 1.00 0.00 C ATOM 0 H THR A 49 -1.638 4.994 -6.630 1.00 0.00 H new ATOM 0 HA THR A 49 -1.704 7.723 -5.447 1.00 0.00 H new ATOM 0 HB THR A 49 -3.123 8.498 -6.977 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.077 7.178 -8.665 1.00 0.00 H new ATOM 0 HG21 THR A 49 -2.058 8.136 -9.221 1.00 0.00 H new ATOM 0 HG22 THR A 49 -0.855 8.350 -7.927 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.202 6.723 -8.559 1.00 0.00 H new ATOM 806 N ILE A 50 -3.991 7.320 -4.348 1.00 0.00 N ATOM 807 CA ILE A 50 -5.068 7.050 -3.400 1.00 0.00 C ATOM 808 C ILE A 50 -6.327 6.495 -4.079 1.00 0.00 C ATOM 809 O ILE A 50 -7.071 5.723 -3.474 1.00 0.00 O ATOM 810 CB ILE A 50 -5.379 8.345 -2.603 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.116 8.853 -1.868 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.507 8.104 -1.583 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.330 10.173 -1.113 1.00 0.00 C ATOM 0 H ILE A 50 -3.796 8.315 -4.455 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.733 6.271 -2.715 1.00 0.00 H new ATOM 0 HB ILE A 50 -5.704 9.102 -3.316 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.786 8.091 -1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.313 8.986 -2.593 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.707 9.026 -1.037 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.410 7.789 -2.106 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.204 7.326 -0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.402 10.466 -0.623 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.630 10.950 -1.816 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.110 10.041 -0.363 1.00 0.00 H new ATOM 825 N GLU A 51 -6.542 6.841 -5.349 1.00 0.00 N ATOM 826 CA GLU A 51 -7.713 6.425 -6.111 1.00 0.00 C ATOM 827 C GLU A 51 -7.578 4.954 -6.415 1.00 0.00 C ATOM 828 O GLU A 51 -8.428 4.152 -6.053 1.00 0.00 O ATOM 829 CB GLU A 51 -7.857 7.282 -7.380 1.00 0.00 C ATOM 830 CG GLU A 51 -7.843 8.781 -7.048 1.00 0.00 C ATOM 831 CD GLU A 51 -8.307 9.627 -8.235 1.00 0.00 C ATOM 832 OE1 GLU A 51 -7.470 9.853 -9.136 1.00 0.00 O ATOM 833 OE2 GLU A 51 -9.492 10.028 -8.226 1.00 0.00 O ATOM 0 H GLU A 51 -5.898 7.426 -5.881 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.626 6.577 -5.535 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.045 7.053 -8.070 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.788 7.029 -7.888 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.490 8.970 -6.191 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -6.836 9.081 -6.759 1.00 0.00 H new ATOM 840 N GLU A 52 -6.459 4.655 -7.057 1.00 0.00 N ATOM 841 CA GLU A 52 -5.943 3.357 -7.455 1.00 0.00 C ATOM 842 C GLU A 52 -6.019 2.358 -6.295 1.00 0.00 C ATOM 843 O GLU A 52 -6.280 1.173 -6.502 1.00 0.00 O ATOM 844 CB GLU A 52 -4.486 3.613 -7.892 1.00 0.00 C ATOM 845 CG GLU A 52 -4.395 4.043 -9.365 1.00 0.00 C ATOM 846 CD GLU A 52 -4.847 2.939 -10.327 1.00 0.00 C ATOM 847 OE1 GLU A 52 -4.232 1.851 -10.277 1.00 0.00 O ATOM 848 OE2 GLU A 52 -5.797 3.200 -11.097 1.00 0.00 O ATOM 0 H GLU A 52 -5.822 5.399 -7.342 1.00 0.00 H new ATOM 0 HA GLU A 52 -6.526 2.916 -8.263 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.048 4.386 -7.261 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.898 2.708 -7.741 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -5.010 4.930 -9.520 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -3.367 4.323 -9.596 1.00 0.00 H new ATOM 855 N CYS A 53 -5.780 2.852 -5.076 1.00 0.00 N ATOM 856 CA CYS A 53 -5.858 2.101 -3.840 1.00 0.00 C ATOM 857 C CYS A 53 -7.333 1.811 -3.574 1.00 0.00 C ATOM 858 O CYS A 53 -7.720 0.648 -3.452 1.00 0.00 O ATOM 859 CB CYS A 53 -5.276 2.959 -2.724 1.00 0.00 C ATOM 860 SG CYS A 53 -4.885 2.136 -1.164 1.00 0.00 S ATOM 0 H CYS A 53 -5.517 3.826 -4.928 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.302 1.165 -3.896 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.364 3.425 -3.097 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.981 3.763 -2.514 1.00 0.00 H new ATOM 865 N ARG A 54 -8.148 2.885 -3.513 1.00 0.00 N ATOM 866 CA ARG A 54 -9.586 2.736 -3.269 1.00 0.00 C ATOM 867 C ARG A 54 -10.308 1.907 -4.361 1.00 0.00 C ATOM 868 O ARG A 54 -11.323 1.293 -4.047 1.00 0.00 O ATOM 869 CB ARG A 54 -10.283 4.094 -3.063 1.00 0.00 C ATOM 870 CG ARG A 54 -9.771 4.866 -1.829 1.00 0.00 C ATOM 871 CD ARG A 54 -10.889 5.638 -1.111 1.00 0.00 C ATOM 872 NE ARG A 54 -11.389 6.759 -1.920 1.00 0.00 N ATOM 873 CZ ARG A 54 -12.099 7.803 -1.452 1.00 0.00 C ATOM 874 NH1 ARG A 54 -12.403 7.915 -0.149 1.00 0.00 N ATOM 875 NH2 ARG A 54 -12.510 8.751 -2.306 1.00 0.00 N ATOM 0 H ARG A 54 -7.835 3.849 -3.628 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.665 2.171 -2.340 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.137 4.707 -3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.356 3.931 -2.961 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.312 4.166 -1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -8.993 5.564 -2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.711 4.959 -0.884 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.516 6.016 -0.159 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.181 6.745 -2.918 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.095 7.200 0.510 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -12.942 8.715 0.182 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.284 8.676 -3.298 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -13.049 9.547 -1.964 1.00 0.00 H new ATOM 889 N ARG A 55 -9.839 1.853 -5.622 1.00 0.00 N ATOM 890 CA ARG A 55 -10.457 1.072 -6.690 1.00 0.00 C ATOM 891 C ARG A 55 -10.596 -0.426 -6.380 1.00 0.00 C ATOM 892 O ARG A 55 -11.564 -1.066 -6.789 1.00 0.00 O ATOM 893 CB ARG A 55 -9.551 1.175 -7.927 1.00 0.00 C ATOM 894 CG ARG A 55 -9.731 2.497 -8.683 1.00 0.00 C ATOM 895 CD ARG A 55 -9.061 2.468 -10.063 1.00 0.00 C ATOM 896 NE ARG A 55 -9.702 1.504 -10.969 1.00 0.00 N ATOM 897 CZ ARG A 55 -9.204 1.092 -12.150 1.00 0.00 C ATOM 898 NH1 ARG A 55 -8.032 1.556 -12.614 1.00 0.00 N ATOM 899 NH2 ARG A 55 -9.891 0.199 -12.876 1.00 0.00 N ATOM 0 H ARG A 55 -9.008 2.361 -5.923 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.459 1.478 -6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.510 1.076 -7.619 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.765 0.344 -8.600 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.794 2.705 -8.801 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.311 3.312 -8.093 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.101 3.463 -10.506 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -8.008 2.212 -9.949 1.00 0.00 H new ATOM 0 HE ARG A 55 -10.599 1.115 -10.679 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -7.500 2.234 -12.069 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -7.674 1.230 -13.512 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -10.781 -0.161 -12.532 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.524 -0.120 -13.772 1.00 0.00 H new ATOM 913 N THR A 56 -9.588 -0.964 -5.694 1.00 0.00 N ATOM 914 CA THR A 56 -9.426 -2.366 -5.341 1.00 0.00 C ATOM 915 C THR A 56 -9.782 -2.666 -3.884 1.00 0.00 C ATOM 916 O THR A 56 -10.467 -3.652 -3.628 1.00 0.00 O ATOM 917 CB THR A 56 -7.957 -2.761 -5.625 1.00 0.00 C ATOM 918 OG1 THR A 56 -7.619 -2.452 -6.966 1.00 0.00 O ATOM 919 CG2 THR A 56 -7.701 -4.260 -5.412 1.00 0.00 C ATOM 0 H THR A 56 -8.816 -0.392 -5.350 1.00 0.00 H new ATOM 0 HA THR A 56 -10.119 -2.953 -5.944 1.00 0.00 H new ATOM 0 HB THR A 56 -7.345 -2.195 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.687 -2.704 -7.135 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.656 -4.484 -5.625 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.926 -4.524 -4.379 1.00 0.00 H new ATOM 0 HG23 THR A 56 -8.339 -4.837 -6.081 1.00 0.00 H new ATOM 927 N CYS A 57 -9.318 -1.845 -2.932 1.00 0.00 N ATOM 928 CA CYS A 57 -9.509 -2.023 -1.513 1.00 0.00 C ATOM 929 C CYS A 57 -10.741 -1.348 -0.935 1.00 0.00 C ATOM 930 O CYS A 57 -11.090 -1.645 0.207 1.00 0.00 O ATOM 931 CB CYS A 57 -8.232 -1.505 -0.857 1.00 0.00 C ATOM 932 SG CYS A 57 -6.718 -2.416 -1.279 1.00 0.00 S ATOM 0 H CYS A 57 -8.779 -1.008 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 57 -9.693 -3.078 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.098 -0.460 -1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -8.362 -1.531 0.225 1.00 0.00 H new ATOM 937 N ILE A 58 -11.387 -0.461 -1.696 1.00 0.00 N ATOM 938 CA ILE A 58 -12.603 0.235 -1.250 1.00 0.00 C ATOM 939 C ILE A 58 -13.759 0.069 -2.259 1.00 0.00 C ATOM 940 O ILE A 58 -14.910 0.360 -1.937 1.00 0.00 O ATOM 941 CB ILE A 58 -12.314 1.715 -0.935 1.00 0.00 C ATOM 942 CG1 ILE A 58 -11.036 1.931 -0.091 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.489 2.363 -0.178 1.00 0.00 C ATOM 944 CD1 ILE A 58 -11.125 1.539 1.377 1.00 0.00 C ATOM 0 H ILE A 58 -11.086 -0.204 -2.636 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.931 -0.233 -0.322 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.169 2.183 -1.909 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.224 1.365 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -10.762 2.984 -0.148 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.256 3.407 0.030 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.390 2.307 -0.789 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.653 1.834 0.761 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -10.170 1.736 1.865 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -11.907 2.122 1.863 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -11.361 0.478 1.457 1.00 0.00 H new ATOM 956 N ARG A 59 -13.447 -0.422 -3.465 1.00 0.00 N ATOM 957 CA ARG A 59 -14.314 -0.672 -4.603 1.00 0.00 C ATOM 958 C ARG A 59 -14.952 0.643 -5.082 1.00 0.00 C ATOM 959 O ARG A 59 -16.175 0.756 -5.163 1.00 0.00 O ATOM 960 CB ARG A 59 -15.317 -1.787 -4.261 1.00 0.00 C ATOM 961 CG ARG A 59 -14.639 -3.166 -4.206 1.00 0.00 C ATOM 962 CD ARG A 59 -14.201 -3.683 -5.592 1.00 0.00 C ATOM 963 NE ARG A 59 -12.799 -4.133 -5.586 1.00 0.00 N ATOM 964 CZ ARG A 59 -12.254 -5.041 -6.417 1.00 0.00 C ATOM 965 NH1 ARG A 59 -12.936 -5.534 -7.463 1.00 0.00 N ATOM 966 NH2 ARG A 59 -11.007 -5.471 -6.184 1.00 0.00 N ATOM 0 H ARG A 59 -12.483 -0.676 -3.680 1.00 0.00 H new ATOM 0 HA ARG A 59 -13.739 -1.042 -5.452 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -15.785 -1.573 -3.300 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -16.112 -1.802 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -13.767 -3.109 -3.554 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -15.326 -3.884 -3.758 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -14.847 -4.508 -5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -14.327 -2.892 -6.332 1.00 0.00 H new ATOM 0 HE ARG A 59 -12.183 -3.718 -4.887 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -13.890 -5.221 -7.643 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -12.500 -6.221 -8.078 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -10.484 -5.111 -5.386 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -10.580 -6.159 -6.805 1.00 0.00 H new ATOM 980 N LYS A 60 -14.100 1.636 -5.396 1.00 0.00 N ATOM 981 CA LYS A 60 -14.474 2.962 -5.886 1.00 0.00 C ATOM 982 C LYS A 60 -13.423 3.405 -6.914 1.00 0.00 C ATOM 983 O LYS A 60 -12.363 3.912 -6.482 1.00 0.00 O ATOM 984 CB LYS A 60 -14.584 3.977 -4.730 1.00 0.00 C ATOM 985 CG LYS A 60 -15.702 3.645 -3.729 1.00 0.00 C ATOM 986 CD LYS A 60 -16.098 4.855 -2.865 1.00 0.00 C ATOM 987 CE LYS A 60 -14.916 5.483 -2.111 1.00 0.00 C ATOM 988 NZ LYS A 60 -15.363 6.572 -1.226 1.00 0.00 N ATOM 989 OXT LYS A 60 -13.690 3.216 -8.121 1.00 0.00 O ATOM 0 H LYS A 60 -13.090 1.524 -5.309 1.00 0.00 H new ATOM 0 HA LYS A 60 -15.457 2.917 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -13.632 4.017 -4.200 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -14.760 4.970 -5.144 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -16.577 3.288 -4.272 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -15.375 2.831 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -16.556 5.612 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -16.855 4.545 -2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -14.410 4.718 -1.522 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -14.189 5.868 -2.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -14.633 6.758 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -15.524 7.432 -1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -16.248 6.296 -0.755 1.00 0.00 H new