USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 266 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 Single : A 1 GLY N :NH3+ 150:sc= 0.121 (180deg=-0.0992) USER MOD Single : A 2 THR OG1 : rot 43:sc= -0.0802 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.502 K(o=-0.5,f=-11!) USER MOD Single : A 22 HIS : no HD1:sc= -2.45! C(o=-2.4!,f=-3.6!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -173:sc=-0.00324 (180deg=-0.0864) USER MOD Single : A 32 TYR OH : rot -15:sc= 0.118 USER MOD Single : A 36 GLN : amide:sc= -0.86 X(o=-0.86,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.529 0.008 -6.566 1.00 0.00 N ATOM 2 CA GLY A 1 12.911 -0.503 -6.402 1.00 0.00 C ATOM 3 C GLY A 1 13.313 -0.605 -4.946 1.00 0.00 C ATOM 4 O GLY A 1 13.853 0.343 -4.376 1.00 0.00 O ATOM 0 H1 GLY A 1 11.456 0.529 -7.463 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.862 -0.790 -6.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.298 0.644 -5.776 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.992 -1.484 -6.869 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.605 0.156 -6.924 1.00 0.00 H new ATOM 10 N THR A 2 13.044 -1.755 -4.343 1.00 0.00 N ATOM 11 CA THR A 2 13.357 -1.991 -2.942 1.00 0.00 C ATOM 12 C THR A 2 13.026 -3.440 -2.588 1.00 0.00 C ATOM 13 O THR A 2 12.458 -4.167 -3.405 1.00 0.00 O ATOM 14 CB THR A 2 12.575 -1.018 -2.019 1.00 0.00 C ATOM 15 OG1 THR A 2 12.978 -1.182 -0.653 1.00 0.00 O ATOM 16 CG2 THR A 2 11.071 -1.232 -2.135 1.00 0.00 C ATOM 0 H THR A 2 12.604 -2.548 -4.810 1.00 0.00 H new ATOM 0 HA THR A 2 14.421 -1.810 -2.786 1.00 0.00 H new ATOM 0 HB THR A 2 12.808 -0.004 -2.344 1.00 0.00 H new ATOM 0 HG1 THR A 2 13.953 -1.267 -0.608 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.552 -0.535 -1.476 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.757 -1.060 -3.165 1.00 0.00 H new ATOM 0 HG23 THR A 2 10.826 -2.254 -1.847 1.00 0.00 H new ATOM 24 N TYR A 3 13.367 -3.854 -1.370 1.00 0.00 N ATOM 25 CA TYR A 3 13.156 -5.233 -0.923 1.00 0.00 C ATOM 26 C TYR A 3 11.703 -5.478 -0.511 1.00 0.00 C ATOM 27 O TYR A 3 11.415 -6.260 0.400 1.00 0.00 O ATOM 28 CB TYR A 3 14.107 -5.565 0.229 1.00 0.00 C ATOM 29 CG TYR A 3 14.204 -4.481 1.284 1.00 0.00 C ATOM 30 CD1 TYR A 3 13.256 -4.376 2.295 1.00 0.00 C ATOM 31 CD2 TYR A 3 15.247 -3.560 1.266 1.00 0.00 C ATOM 32 CE1 TYR A 3 13.345 -3.388 3.256 1.00 0.00 C ATOM 33 CE2 TYR A 3 15.341 -2.572 2.222 1.00 0.00 C ATOM 34 CZ TYR A 3 14.389 -2.488 3.214 1.00 0.00 C ATOM 35 OH TYR A 3 14.479 -1.500 4.165 1.00 0.00 O ATOM 0 H TYR A 3 13.794 -3.250 -0.668 1.00 0.00 H new ATOM 0 HA TYR A 3 13.372 -5.894 -1.763 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.777 -6.490 0.703 1.00 0.00 H new ATOM 0 HB3 TYR A 3 15.101 -5.752 -0.177 1.00 0.00 H new ATOM 0 HD1 TYR A 3 12.436 -5.078 2.330 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.995 -3.621 0.490 1.00 0.00 H new ATOM 0 HE1 TYR A 3 12.601 -3.321 4.036 1.00 0.00 H new ATOM 0 HE2 TYR A 3 16.158 -1.866 2.194 1.00 0.00 H new ATOM 0 HH TYR A 3 15.273 -0.951 3.993 1.00 0.00 H new ATOM 45 N CYS A 4 10.804 -4.805 -1.204 1.00 0.00 N ATOM 46 CA CYS A 4 9.373 -4.929 -0.999 1.00 0.00 C ATOM 47 C CYS A 4 8.675 -4.100 -2.077 1.00 0.00 C ATOM 48 O CYS A 4 9.298 -3.763 -3.089 1.00 0.00 O ATOM 49 CB CYS A 4 8.977 -4.477 0.424 1.00 0.00 C ATOM 50 SG CYS A 4 8.967 -2.672 0.691 1.00 0.00 S ATOM 0 H CYS A 4 11.053 -4.144 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 4 9.064 -5.971 -1.084 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.984 -4.867 0.649 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.666 -4.930 1.137 1.00 0.00 H new ATOM 55 N ILE A 5 7.411 -3.783 -1.889 1.00 0.00 N ATOM 56 CA ILE A 5 6.688 -2.948 -2.836 1.00 0.00 C ATOM 57 C ILE A 5 7.037 -1.482 -2.594 1.00 0.00 C ATOM 58 O ILE A 5 7.066 -1.026 -1.452 1.00 0.00 O ATOM 59 CB ILE A 5 5.159 -3.150 -2.706 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.783 -4.620 -2.923 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.422 -2.274 -3.701 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.322 -4.918 -2.648 1.00 0.00 C ATOM 0 H ILE A 5 6.859 -4.090 -1.088 1.00 0.00 H new ATOM 0 HA ILE A 5 6.984 -3.237 -3.844 1.00 0.00 H new ATOM 0 HB ILE A 5 4.865 -2.863 -1.696 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.015 -4.898 -3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.401 -5.244 -2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.348 -2.428 -3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.659 -1.227 -3.509 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.729 -2.536 -4.714 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.128 -5.976 -2.822 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.089 -4.672 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.698 -4.321 -3.312 1.00 0.00 H new ATOM 74 N GLU A 6 7.319 -0.754 -3.664 1.00 0.00 N ATOM 75 CA GLU A 6 7.722 0.636 -3.550 1.00 0.00 C ATOM 76 C GLU A 6 6.521 1.544 -3.313 1.00 0.00 C ATOM 77 O GLU A 6 5.373 1.177 -3.577 1.00 0.00 O ATOM 78 CB GLU A 6 8.508 1.094 -4.784 1.00 0.00 C ATOM 79 CG GLU A 6 7.800 0.882 -6.103 1.00 0.00 C ATOM 80 CD GLU A 6 7.995 -0.512 -6.661 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.228 -1.421 -6.288 1.00 0.00 O ATOM 82 OE2 GLU A 6 8.923 -0.704 -7.474 1.00 0.00 O ATOM 0 H GLU A 6 7.276 -1.105 -4.621 1.00 0.00 H new ATOM 0 HA GLU A 6 8.380 0.711 -2.684 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.738 2.154 -4.678 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.459 0.562 -4.809 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.734 1.069 -5.971 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.165 1.611 -6.826 1.00 0.00 H new ATOM 89 N LEU A 7 6.814 2.732 -2.809 1.00 0.00 N ATOM 90 CA LEU A 7 5.803 3.693 -2.404 1.00 0.00 C ATOM 91 C LEU A 7 4.974 4.145 -3.603 1.00 0.00 C ATOM 92 O LEU A 7 5.514 4.565 -4.627 1.00 0.00 O ATOM 93 CB LEU A 7 6.504 4.885 -1.742 1.00 0.00 C ATOM 94 CG LEU A 7 5.738 5.620 -0.635 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.582 6.424 -1.198 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.243 4.639 0.411 1.00 0.00 C ATOM 0 H LEU A 7 7.770 3.059 -2.669 1.00 0.00 H new ATOM 0 HA LEU A 7 5.118 3.230 -1.694 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.447 4.533 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.750 5.608 -2.520 1.00 0.00 H new ATOM 0 HG LEU A 7 6.429 6.318 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.062 6.931 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.962 7.163 -1.903 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.890 5.756 -1.711 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.702 5.178 1.188 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.578 3.913 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.093 4.120 0.854 1.00 0.00 H new ATOM 108 N GLY A 8 3.660 4.035 -3.468 1.00 0.00 N ATOM 109 CA GLY A 8 2.762 4.482 -4.513 1.00 0.00 C ATOM 110 C GLY A 8 2.142 3.339 -5.293 1.00 0.00 C ATOM 111 O GLY A 8 1.230 3.551 -6.093 1.00 0.00 O ATOM 0 H GLY A 8 3.198 3.642 -2.648 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.969 5.084 -4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.307 5.129 -5.200 1.00 0.00 H new ATOM 115 N GLU A 9 2.631 2.130 -5.065 1.00 0.00 N ATOM 116 CA GLU A 9 2.143 0.967 -5.787 1.00 0.00 C ATOM 117 C GLU A 9 0.998 0.289 -5.043 1.00 0.00 C ATOM 118 O GLU A 9 0.647 0.678 -3.928 1.00 0.00 O ATOM 119 CB GLU A 9 3.279 -0.026 -5.999 1.00 0.00 C ATOM 120 CG GLU A 9 4.410 0.517 -6.845 1.00 0.00 C ATOM 121 CD GLU A 9 3.962 0.937 -8.228 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.334 0.119 -8.933 1.00 0.00 O ATOM 123 OE2 GLU A 9 4.248 2.087 -8.621 1.00 0.00 O ATOM 0 H GLU A 9 3.365 1.929 -4.386 1.00 0.00 H new ATOM 0 HA GLU A 9 1.766 1.305 -6.752 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.674 -0.325 -5.028 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.882 -0.924 -6.472 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.858 1.372 -6.338 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.187 -0.243 -6.935 1.00 0.00 H new ATOM 130 N ARG A 10 0.428 -0.725 -5.677 1.00 0.00 N ATOM 131 CA ARG A 10 -0.666 -1.494 -5.099 1.00 0.00 C ATOM 132 C ARG A 10 -0.132 -2.516 -4.112 1.00 0.00 C ATOM 133 O ARG A 10 0.991 -3.004 -4.257 1.00 0.00 O ATOM 134 CB ARG A 10 -1.441 -2.230 -6.194 1.00 0.00 C ATOM 135 CG ARG A 10 -2.336 -1.351 -7.051 1.00 0.00 C ATOM 136 CD ARG A 10 -3.672 -1.078 -6.377 1.00 0.00 C ATOM 137 NE ARG A 10 -4.574 -0.337 -7.257 1.00 0.00 N ATOM 138 CZ ARG A 10 -5.723 -0.814 -7.729 1.00 0.00 C ATOM 139 NH1 ARG A 10 -6.135 -2.034 -7.404 1.00 0.00 N ATOM 140 NH2 ARG A 10 -6.463 -0.064 -8.535 1.00 0.00 N ATOM 0 H ARG A 10 0.710 -1.038 -6.606 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.329 -0.798 -4.585 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.728 -2.738 -6.843 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.054 -3.001 -5.728 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.831 -0.406 -7.254 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.506 -1.834 -8.013 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.136 -2.022 -6.090 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.509 -0.511 -5.460 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.305 0.609 -7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -5.569 -2.616 -6.786 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -7.018 -2.389 -7.772 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.150 0.873 -8.790 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.345 -0.424 -8.900 1.00 0.00 H new ATOM 154 N CYS A 11 -0.934 -2.841 -3.116 1.00 0.00 N ATOM 155 CA CYS A 11 -0.569 -3.874 -2.164 1.00 0.00 C ATOM 156 C CYS A 11 -1.753 -4.785 -1.872 1.00 0.00 C ATOM 157 O CYS A 11 -2.906 -4.360 -1.947 1.00 0.00 O ATOM 158 CB CYS A 11 -0.062 -3.247 -0.867 1.00 0.00 C ATOM 159 SG CYS A 11 -1.253 -2.143 -0.033 1.00 0.00 S ATOM 0 H CYS A 11 -1.841 -2.406 -2.945 1.00 0.00 H new ATOM 0 HA CYS A 11 0.228 -4.473 -2.604 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.216 -4.045 -0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.845 -2.683 -1.083 1.00 0.00 H new ATOM 164 N PRO A 12 -1.485 -6.067 -1.581 1.00 0.00 N ATOM 165 CA PRO A 12 -2.515 -6.992 -1.115 1.00 0.00 C ATOM 166 C PRO A 12 -2.901 -6.682 0.324 1.00 0.00 C ATOM 167 O PRO A 12 -2.071 -6.209 1.100 1.00 0.00 O ATOM 168 CB PRO A 12 -1.830 -8.358 -1.210 1.00 0.00 C ATOM 169 CG PRO A 12 -0.381 -8.062 -1.044 1.00 0.00 C ATOM 170 CD PRO A 12 -0.164 -6.717 -1.685 1.00 0.00 C ATOM 0 HA PRO A 12 -3.437 -6.935 -1.694 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.188 -9.036 -0.435 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.030 -8.836 -2.169 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.104 -8.043 0.010 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.232 -8.827 -1.521 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.606 -6.145 -1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.155 -6.814 -2.723 1.00 0.00 H new ATOM 178 N ASN A 13 -4.158 -6.957 0.662 1.00 0.00 N ATOM 179 CA ASN A 13 -4.694 -6.683 1.996 1.00 0.00 C ATOM 180 C ASN A 13 -3.755 -7.224 3.076 1.00 0.00 C ATOM 181 O ASN A 13 -3.488 -8.425 3.125 1.00 0.00 O ATOM 182 CB ASN A 13 -6.080 -7.332 2.125 1.00 0.00 C ATOM 183 CG ASN A 13 -6.811 -6.966 3.410 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.204 -6.712 4.448 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.135 -6.949 3.351 1.00 0.00 N ATOM 0 H ASN A 13 -4.834 -7.375 0.022 1.00 0.00 H new ATOM 0 HA ASN A 13 -4.781 -5.605 2.132 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.691 -7.035 1.273 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.970 -8.415 2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.680 -6.720 4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.609 -7.165 2.474 1.00 0.00 H new ATOM 192 N PRO A 14 -3.251 -6.336 3.958 1.00 0.00 N ATOM 193 CA PRO A 14 -2.260 -6.685 4.991 1.00 0.00 C ATOM 194 C PRO A 14 -2.713 -7.818 5.909 1.00 0.00 C ATOM 195 O PRO A 14 -1.896 -8.423 6.606 1.00 0.00 O ATOM 196 CB PRO A 14 -2.088 -5.385 5.792 1.00 0.00 C ATOM 197 CG PRO A 14 -3.257 -4.540 5.426 1.00 0.00 C ATOM 198 CD PRO A 14 -3.600 -4.908 4.014 1.00 0.00 C ATOM 0 HA PRO A 14 -1.339 -7.051 4.538 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.066 -5.583 6.864 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.150 -4.889 5.541 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.098 -4.726 6.094 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.014 -3.480 5.506 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.655 -4.740 3.797 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.029 -4.323 3.293 1.00 0.00 H new ATOM 206 N ARG A 15 -4.008 -8.105 5.902 1.00 0.00 N ATOM 207 CA ARG A 15 -4.550 -9.217 6.669 1.00 0.00 C ATOM 208 C ARG A 15 -3.953 -10.543 6.196 1.00 0.00 C ATOM 209 O ARG A 15 -3.773 -11.470 6.987 1.00 0.00 O ATOM 210 CB ARG A 15 -6.074 -9.256 6.551 1.00 0.00 C ATOM 211 CG ARG A 15 -6.763 -8.053 7.190 1.00 0.00 C ATOM 212 CD ARG A 15 -8.288 -8.139 7.094 1.00 0.00 C ATOM 213 NE ARG A 15 -8.811 -9.346 7.729 1.00 0.00 N ATOM 214 CZ ARG A 15 -10.064 -9.775 7.598 1.00 0.00 C ATOM 215 NH1 ARG A 15 -10.920 -9.122 6.820 1.00 0.00 N ATOM 216 NH2 ARG A 15 -10.458 -10.869 8.238 1.00 0.00 N ATOM 0 H ARG A 15 -4.704 -7.581 5.372 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.282 -9.070 7.715 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -6.348 -9.305 5.497 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -6.444 -10.168 7.019 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.470 -7.984 8.238 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.421 -7.140 6.702 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -8.731 -7.261 7.565 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -8.586 -8.123 6.046 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.176 -9.894 8.309 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -10.618 -8.287 6.319 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -11.879 -9.456 6.724 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.801 -11.379 8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.418 -11.200 8.139 1.00 0.00 H new ATOM 230 N GLU A 16 -3.631 -10.626 4.908 1.00 0.00 N ATOM 231 CA GLU A 16 -3.033 -11.839 4.353 1.00 0.00 C ATOM 232 C GLU A 16 -1.522 -11.676 4.208 1.00 0.00 C ATOM 233 O GLU A 16 -0.858 -12.487 3.559 1.00 0.00 O ATOM 234 CB GLU A 16 -3.653 -12.200 2.992 1.00 0.00 C ATOM 235 CG GLU A 16 -3.354 -11.202 1.887 1.00 0.00 C ATOM 236 CD GLU A 16 -3.684 -11.733 0.509 1.00 0.00 C ATOM 237 OE1 GLU A 16 -4.853 -11.616 0.081 1.00 0.00 O ATOM 238 OE2 GLU A 16 -2.773 -12.276 -0.156 1.00 0.00 O ATOM 0 H GLU A 16 -3.772 -9.875 4.233 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.239 -12.653 5.048 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.289 -13.181 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.734 -12.283 3.108 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.923 -10.289 2.065 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.299 -10.932 1.924 1.00 0.00 H new ATOM 245 N GLY A 17 -0.982 -10.635 4.826 1.00 0.00 N ATOM 246 CA GLY A 17 0.436 -10.363 4.716 1.00 0.00 C ATOM 247 C GLY A 17 0.763 -9.488 3.522 1.00 0.00 C ATOM 248 O GLY A 17 0.667 -9.931 2.374 1.00 0.00 O ATOM 0 H GLY A 17 -1.502 -9.973 5.402 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.782 -9.875 5.627 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.979 -11.305 4.633 1.00 0.00 H new ATOM 252 N ASP A 18 1.137 -8.244 3.786 1.00 0.00 N ATOM 253 CA ASP A 18 1.476 -7.306 2.727 1.00 0.00 C ATOM 254 C ASP A 18 2.985 -7.165 2.606 1.00 0.00 C ATOM 255 O ASP A 18 3.718 -7.310 3.587 1.00 0.00 O ATOM 256 CB ASP A 18 0.861 -5.930 2.989 1.00 0.00 C ATOM 257 CG ASP A 18 1.553 -5.197 4.119 1.00 0.00 C ATOM 258 OD1 ASP A 18 2.555 -4.503 3.857 1.00 0.00 O ATOM 259 OD2 ASP A 18 1.103 -5.311 5.274 1.00 0.00 O ATOM 0 H ASP A 18 1.213 -7.861 4.728 1.00 0.00 H new ATOM 0 HA ASP A 18 1.070 -7.701 1.796 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.918 -5.330 2.081 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.196 -6.046 3.228 1.00 0.00 H new ATOM 264 N TRP A 19 3.448 -6.910 1.395 1.00 0.00 N ATOM 265 CA TRP A 19 4.862 -6.669 1.150 1.00 0.00 C ATOM 266 C TRP A 19 5.081 -5.184 0.877 1.00 0.00 C ATOM 267 O TRP A 19 5.984 -4.796 0.151 1.00 0.00 O ATOM 268 CB TRP A 19 5.334 -7.512 -0.038 1.00 0.00 C ATOM 269 CG TRP A 19 4.801 -8.913 0.005 1.00 0.00 C ATOM 270 CD1 TRP A 19 3.985 -9.508 -0.912 1.00 0.00 C ATOM 271 CD2 TRP A 19 5.017 -9.881 1.037 1.00 0.00 C ATOM 272 NE1 TRP A 19 3.691 -10.787 -0.520 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.314 -11.043 0.672 1.00 0.00 C ATOM 274 CE3 TRP A 19 5.743 -9.879 2.231 1.00 0.00 C ATOM 275 CZ2 TRP A 19 4.315 -12.191 1.457 1.00 0.00 C ATOM 276 CZ3 TRP A 19 5.742 -11.021 3.013 1.00 0.00 C ATOM 277 CH2 TRP A 19 5.033 -12.163 2.621 1.00 0.00 C ATOM 0 H TRP A 19 2.863 -6.864 0.561 1.00 0.00 H new ATOM 0 HA TRP A 19 5.442 -6.956 2.027 1.00 0.00 H new ATOM 0 HB2 TRP A 19 5.019 -7.035 -0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 19 6.424 -7.541 -0.049 1.00 0.00 H new ATOM 0 HD1 TRP A 19 3.624 -9.039 -1.815 1.00 0.00 H new ATOM 0 HE1 TRP A 19 3.103 -11.443 -1.033 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.295 -9.003 2.538 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.768 -13.073 1.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 6.297 -11.031 3.940 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.053 -13.040 3.251 1.00 0.00 H new ATOM 288 N CYS A 20 4.245 -4.369 1.497 1.00 0.00 N ATOM 289 CA CYS A 20 4.212 -2.918 1.290 1.00 0.00 C ATOM 290 C CYS A 20 5.443 -2.198 1.813 1.00 0.00 C ATOM 291 O CYS A 20 5.654 -1.045 1.456 1.00 0.00 O ATOM 292 CB CYS A 20 2.995 -2.299 1.955 1.00 0.00 C ATOM 293 SG CYS A 20 1.849 -1.493 0.803 1.00 0.00 S ATOM 0 H CYS A 20 3.554 -4.696 2.172 1.00 0.00 H new ATOM 0 HA CYS A 20 4.175 -2.791 0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.458 -3.075 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.329 -1.567 2.690 1.00 0.00 H new ATOM 298 N CYS A 21 6.309 -2.935 2.497 1.00 0.00 N ATOM 299 CA CYS A 21 7.038 -2.550 3.739 1.00 0.00 C ATOM 300 C CYS A 21 7.184 -1.036 4.079 1.00 0.00 C ATOM 301 O CYS A 21 8.144 -0.634 4.739 1.00 0.00 O ATOM 302 CB CYS A 21 8.433 -3.200 3.705 1.00 0.00 C ATOM 303 SG CYS A 21 9.659 -2.416 2.588 1.00 0.00 S ATOM 0 H CYS A 21 6.549 -3.880 2.196 1.00 0.00 H new ATOM 0 HA CYS A 21 6.396 -2.916 4.540 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.838 -3.196 4.717 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.319 -4.243 3.411 1.00 0.00 H new ATOM 308 N HIS A 22 6.229 -0.219 3.655 1.00 0.00 N ATOM 309 CA HIS A 22 5.957 1.078 4.274 1.00 0.00 C ATOM 310 C HIS A 22 4.669 0.949 5.081 1.00 0.00 C ATOM 311 O HIS A 22 4.701 0.710 6.285 1.00 0.00 O ATOM 312 CB HIS A 22 5.790 2.211 3.249 1.00 0.00 C ATOM 313 CG HIS A 22 7.031 3.004 2.961 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.724 2.916 1.775 1.00 0.00 N ATOM 315 CD2 HIS A 22 7.655 3.962 3.687 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.717 3.785 1.779 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.699 4.433 2.928 1.00 0.00 N ATOM 0 H HIS A 22 5.617 -0.435 2.869 1.00 0.00 H new ATOM 0 HA HIS A 22 6.811 1.339 4.899 1.00 0.00 H new ATOM 0 HB2 HIS A 22 5.428 1.783 2.315 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.019 2.892 3.608 1.00 0.00 H new ATOM 0 HD2 HIS A 22 7.383 4.294 4.678 1.00 0.00 H new ATOM 0 HE1 HIS A 22 9.424 3.940 0.978 1.00 0.00 H new ATOM 0 HE2 HIS A 22 9.353 5.164 3.207 1.00 0.00 H new ATOM 326 N LYS A 23 3.534 1.096 4.398 1.00 0.00 N ATOM 327 CA LYS A 23 2.229 0.825 4.987 1.00 0.00 C ATOM 328 C LYS A 23 1.228 0.471 3.894 1.00 0.00 C ATOM 329 O LYS A 23 1.044 1.235 2.949 1.00 0.00 O ATOM 330 CB LYS A 23 1.738 2.049 5.772 1.00 0.00 C ATOM 331 CG LYS A 23 0.320 1.934 6.344 1.00 0.00 C ATOM 332 CD LYS A 23 0.260 1.234 7.704 1.00 0.00 C ATOM 333 CE LYS A 23 0.647 -0.238 7.641 1.00 0.00 C ATOM 334 NZ LYS A 23 0.462 -0.921 8.949 1.00 0.00 N ATOM 0 H LYS A 23 3.496 1.405 3.427 1.00 0.00 H new ATOM 0 HA LYS A 23 2.320 -0.018 5.672 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.430 2.235 6.594 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.779 2.920 5.118 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.105 2.933 6.440 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.304 1.388 5.637 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.924 1.748 8.399 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.750 1.320 8.105 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.045 -0.739 6.883 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.688 -0.326 7.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.737 -1.920 8.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.056 -0.461 9.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.536 -0.861 9.234 1.00 0.00 H new ATOM 348 N CYS A 24 0.603 -0.692 4.009 1.00 0.00 N ATOM 349 CA CYS A 24 -0.467 -1.066 3.094 1.00 0.00 C ATOM 350 C CYS A 24 -1.769 -0.526 3.640 1.00 0.00 C ATOM 351 O CYS A 24 -2.417 -1.146 4.485 1.00 0.00 O ATOM 352 CB CYS A 24 -0.548 -2.584 2.917 1.00 0.00 C ATOM 353 SG CYS A 24 -1.761 -3.136 1.667 1.00 0.00 S ATOM 0 H CYS A 24 0.816 -1.389 4.722 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.265 -0.641 2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.437 -2.958 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.802 -3.036 3.876 1.00 0.00 H new ATOM 358 N VAL A 25 -2.129 0.649 3.178 1.00 0.00 N ATOM 359 CA VAL A 25 -3.246 1.361 3.739 1.00 0.00 C ATOM 360 C VAL A 25 -4.401 1.407 2.742 1.00 0.00 C ATOM 361 O VAL A 25 -4.201 1.651 1.547 1.00 0.00 O ATOM 362 CB VAL A 25 -2.813 2.781 4.167 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.483 3.649 2.970 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.857 3.431 5.050 1.00 0.00 C ATOM 0 H VAL A 25 -1.660 1.131 2.411 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.594 0.834 4.627 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.900 2.680 4.754 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.183 4.640 3.311 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.667 3.197 2.406 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.361 3.736 2.330 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.523 4.429 5.334 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.799 3.505 4.506 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -4.002 2.828 5.946 1.00 0.00 H new ATOM 374 N PRO A 26 -5.621 1.111 3.207 1.00 0.00 N ATOM 375 CA PRO A 26 -6.805 1.123 2.360 1.00 0.00 C ATOM 376 C PRO A 26 -7.166 2.524 1.887 1.00 0.00 C ATOM 377 O PRO A 26 -7.385 3.436 2.689 1.00 0.00 O ATOM 378 CB PRO A 26 -7.910 0.561 3.258 1.00 0.00 C ATOM 379 CG PRO A 26 -7.433 0.770 4.647 1.00 0.00 C ATOM 380 CD PRO A 26 -5.932 0.719 4.592 1.00 0.00 C ATOM 0 HA PRO A 26 -6.650 0.544 1.449 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.856 1.075 3.086 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.081 -0.496 3.056 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.775 1.729 5.035 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.824 -0.000 5.312 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.481 1.402 5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.556 -0.279 4.820 1.00 0.00 H new ATOM 388 N GLU A 27 -7.205 2.689 0.581 1.00 0.00 N ATOM 389 CA GLU A 27 -7.669 3.922 -0.022 1.00 0.00 C ATOM 390 C GLU A 27 -8.988 3.654 -0.731 1.00 0.00 C ATOM 391 O GLU A 27 -9.030 3.474 -1.952 1.00 0.00 O ATOM 392 CB GLU A 27 -6.635 4.489 -1.002 1.00 0.00 C ATOM 393 CG GLU A 27 -5.369 5.008 -0.340 1.00 0.00 C ATOM 394 CD GLU A 27 -4.543 5.877 -1.264 1.00 0.00 C ATOM 395 OE1 GLU A 27 -4.781 7.103 -1.298 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.658 5.348 -1.965 1.00 0.00 O ATOM 0 H GLU A 27 -6.918 1.976 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.814 4.668 0.760 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.365 3.712 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.094 5.299 -1.569 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -5.636 5.580 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.766 4.164 -0.006 1.00 0.00 H new ATOM 403 N GLY A 28 -10.057 3.594 0.051 1.00 0.00 N ATOM 404 CA GLY A 28 -11.354 3.252 -0.491 1.00 0.00 C ATOM 405 C GLY A 28 -11.526 1.754 -0.597 1.00 0.00 C ATOM 406 O GLY A 28 -11.497 1.046 0.409 1.00 0.00 O ATOM 0 H GLY A 28 -10.047 3.777 1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -12.137 3.666 0.144 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.470 3.704 -1.476 1.00 0.00 H new ATOM 410 N LYS A 29 -11.673 1.268 -1.816 1.00 0.00 N ATOM 411 CA LYS A 29 -11.843 -0.156 -2.062 1.00 0.00 C ATOM 412 C LYS A 29 -10.494 -0.800 -2.366 1.00 0.00 C ATOM 413 O LYS A 29 -10.368 -2.024 -2.447 1.00 0.00 O ATOM 414 CB LYS A 29 -12.802 -0.363 -3.238 1.00 0.00 C ATOM 415 CG LYS A 29 -13.161 -1.817 -3.508 1.00 0.00 C ATOM 416 CD LYS A 29 -13.982 -1.960 -4.778 1.00 0.00 C ATOM 417 CE LYS A 29 -15.257 -1.125 -4.730 1.00 0.00 C ATOM 418 NZ LYS A 29 -16.143 -1.522 -3.604 1.00 0.00 N ATOM 0 H LYS A 29 -11.678 1.842 -2.659 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.261 -0.626 -1.172 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.718 0.195 -3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.353 0.060 -4.136 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -12.249 -2.408 -3.594 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.722 -2.217 -2.664 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -13.381 -1.655 -5.635 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -14.240 -3.008 -4.927 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.996 -0.071 -4.632 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -15.796 -1.233 -5.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -17.047 -1.014 -3.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -16.318 -2.546 -3.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.685 -1.284 -2.701 1.00 0.00 H new ATOM 432 N ARG A 30 -9.482 0.036 -2.517 1.00 0.00 N ATOM 433 CA ARG A 30 -8.173 -0.426 -2.926 1.00 0.00 C ATOM 434 C ARG A 30 -7.180 -0.319 -1.782 1.00 0.00 C ATOM 435 O ARG A 30 -7.486 0.243 -0.729 1.00 0.00 O ATOM 436 CB ARG A 30 -7.690 0.407 -4.110 1.00 0.00 C ATOM 437 CG ARG A 30 -8.651 0.410 -5.282 1.00 0.00 C ATOM 438 CD ARG A 30 -8.393 1.598 -6.204 1.00 0.00 C ATOM 439 NE ARG A 30 -8.488 2.867 -5.480 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.274 4.062 -6.029 1.00 0.00 C ATOM 441 NH1 ARG A 30 -8.013 4.164 -7.328 1.00 0.00 N ATOM 442 NH2 ARG A 30 -8.352 5.157 -5.280 1.00 0.00 N ATOM 0 H ARG A 30 -9.545 1.042 -2.361 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.247 -1.474 -3.217 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.529 1.433 -3.780 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.725 0.025 -4.443 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.547 -0.519 -5.843 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.677 0.447 -4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.403 1.506 -6.651 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.114 1.589 -7.022 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.734 2.834 -4.491 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.976 3.326 -7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.850 5.080 -7.745 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.575 5.081 -4.288 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.189 6.073 -5.698 1.00 0.00 H new ATOM 456 N PHE A 31 -6.002 -0.876 -1.996 1.00 0.00 N ATOM 457 CA PHE A 31 -4.906 -0.776 -1.042 1.00 0.00 C ATOM 458 C PHE A 31 -3.650 -0.299 -1.758 1.00 0.00 C ATOM 459 O PHE A 31 -3.366 -0.732 -2.880 1.00 0.00 O ATOM 460 CB PHE A 31 -4.624 -2.121 -0.370 1.00 0.00 C ATOM 461 CG PHE A 31 -5.741 -2.642 0.493 1.00 0.00 C ATOM 462 CD1 PHE A 31 -6.770 -3.391 -0.055 1.00 0.00 C ATOM 463 CD2 PHE A 31 -5.749 -2.398 1.858 1.00 0.00 C ATOM 464 CE1 PHE A 31 -7.789 -3.881 0.740 1.00 0.00 C ATOM 465 CE2 PHE A 31 -6.765 -2.884 2.657 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.786 -3.628 2.098 1.00 0.00 C ATOM 0 H PHE A 31 -5.775 -1.411 -2.835 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.195 -0.062 -0.270 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.406 -2.859 -1.142 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.726 -2.025 0.241 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.776 -3.594 -1.116 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -4.951 -1.821 2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -8.587 -4.461 0.300 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.761 -2.683 3.718 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.580 -4.011 2.721 1.00 0.00 H new ATOM 476 N TYR A 32 -2.906 0.587 -1.117 1.00 0.00 N ATOM 477 CA TYR A 32 -1.693 1.133 -1.705 1.00 0.00 C ATOM 478 C TYR A 32 -0.597 1.247 -0.662 1.00 0.00 C ATOM 479 O TYR A 32 -0.871 1.404 0.530 1.00 0.00 O ATOM 480 CB TYR A 32 -1.947 2.518 -2.299 1.00 0.00 C ATOM 481 CG TYR A 32 -2.773 2.528 -3.562 1.00 0.00 C ATOM 482 CD1 TYR A 32 -2.178 2.356 -4.803 1.00 0.00 C ATOM 483 CD2 TYR A 32 -4.144 2.730 -3.514 1.00 0.00 C ATOM 484 CE1 TYR A 32 -2.926 2.387 -5.961 1.00 0.00 C ATOM 485 CE2 TYR A 32 -4.902 2.760 -4.664 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.288 2.588 -5.887 1.00 0.00 C ATOM 487 OH TYR A 32 -5.038 2.622 -7.043 1.00 0.00 O ATOM 0 H TYR A 32 -3.121 0.945 -0.186 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.380 0.451 -2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.448 3.132 -1.550 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -0.986 2.989 -2.507 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.112 2.195 -4.863 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -4.627 2.866 -2.557 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -2.448 2.255 -6.920 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.969 2.917 -4.608 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.444 2.730 -7.815 1.00 0.00 H new ATOM 497 N CYS A 33 0.641 1.173 -1.121 1.00 0.00 N ATOM 498 CA CYS A 33 1.783 1.384 -0.256 1.00 0.00 C ATOM 499 C CYS A 33 2.011 2.869 -0.062 1.00 0.00 C ATOM 500 O CYS A 33 2.520 3.556 -0.949 1.00 0.00 O ATOM 501 CB CYS A 33 3.038 0.728 -0.832 1.00 0.00 C ATOM 502 SG CYS A 33 2.972 -1.088 -0.836 1.00 0.00 S ATOM 0 H CYS A 33 0.878 0.968 -2.091 1.00 0.00 H new ATOM 0 HA CYS A 33 1.575 0.922 0.709 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.186 1.080 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.904 1.051 -0.255 1.00 0.00 H new ATOM 507 N ARG A 34 1.610 3.361 1.094 1.00 0.00 N ATOM 508 CA ARG A 34 1.733 4.769 1.417 1.00 0.00 C ATOM 509 C ARG A 34 2.617 4.932 2.635 1.00 0.00 C ATOM 510 O ARG A 34 2.842 3.977 3.379 1.00 0.00 O ATOM 511 CB ARG A 34 0.359 5.380 1.694 1.00 0.00 C ATOM 512 CG ARG A 34 -0.606 5.306 0.523 1.00 0.00 C ATOM 513 CD ARG A 34 -0.083 6.061 -0.691 1.00 0.00 C ATOM 514 NE ARG A 34 -1.014 6.006 -1.821 1.00 0.00 N ATOM 515 CZ ARG A 34 -0.725 6.438 -3.045 1.00 0.00 C ATOM 516 NH1 ARG A 34 0.441 7.027 -3.294 1.00 0.00 N ATOM 517 NH2 ARG A 34 -1.620 6.308 -4.013 1.00 0.00 N ATOM 0 H ARG A 34 1.191 2.798 1.834 1.00 0.00 H new ATOM 0 HA ARG A 34 2.178 5.286 0.567 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -0.086 4.871 2.549 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.489 6.425 1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.775 4.263 0.257 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.570 5.719 0.820 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.096 7.102 -0.420 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.877 5.641 -0.992 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.941 5.612 -1.659 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.121 7.150 -2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.656 7.356 -4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -2.524 5.879 -3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -1.405 6.637 -4.954 1.00 0.00 H new ATOM 531 N ASP A 35 3.127 6.130 2.831 1.00 0.00 N ATOM 532 CA ASP A 35 3.956 6.409 3.983 1.00 0.00 C ATOM 533 C ASP A 35 3.111 7.010 5.092 1.00 0.00 C ATOM 534 O ASP A 35 2.945 8.228 5.185 1.00 0.00 O ATOM 535 CB ASP A 35 5.106 7.344 3.621 1.00 0.00 C ATOM 536 CG ASP A 35 5.996 7.635 4.812 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.465 6.673 5.460 1.00 0.00 O ATOM 538 OD2 ASP A 35 6.238 8.822 5.109 1.00 0.00 O ATOM 0 H ASP A 35 2.982 6.925 2.208 1.00 0.00 H new ATOM 0 HA ASP A 35 4.388 5.471 4.332 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.701 6.896 2.825 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.704 8.279 3.231 1.00 0.00 H new ATOM 543 N GLN A 36 2.558 6.137 5.912 1.00 0.00 N ATOM 544 CA GLN A 36 1.712 6.548 7.015 1.00 0.00 C ATOM 545 C GLN A 36 2.528 6.582 8.296 1.00 0.00 C ATOM 546 O GLN A 36 2.363 7.534 9.085 1.00 0.00 O ATOM 547 CB GLN A 36 0.522 5.596 7.173 1.00 0.00 C ATOM 548 CG GLN A 36 -0.313 5.439 5.906 1.00 0.00 C ATOM 549 CD GLN A 36 -0.958 6.733 5.445 1.00 0.00 C ATOM 550 OE1 GLN A 36 -1.139 6.956 4.247 1.00 0.00 O ATOM 551 NE2 GLN A 36 -1.335 7.584 6.386 1.00 0.00 N ATOM 552 OXT GLN A 36 3.355 5.665 8.490 1.00 0.00 O ATOM 0 H GLN A 36 2.682 5.128 5.833 1.00 0.00 H new ATOM 0 HA GLN A 36 1.323 7.545 6.806 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.890 4.616 7.478 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -0.118 5.960 7.976 1.00 0.00 H new ATOM 0 HG2 GLN A 36 0.321 5.053 5.108 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -1.091 4.696 6.082 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -1.168 7.365 7.368 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.792 8.459 6.129 1.00 0.00 H new TER 561 GLN A 36