USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 323 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 PHE N :NH3+ -129:sc= 0.716 (180deg=0.0393) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 ASN : amide:sc= -0.356 X(o=-0.36,f=-0.064) USER MOD Single : A 13 HIS : no HD1:sc=-0.00569 X(o=-0.0057,f=-0.0026) USER MOD Single : A 18 SER OG : rot -54:sc= 1.19 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.0074) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -76:sc= 0.098 USER MOD Single : A 25 ASN : amide:sc= 1.61 K(o=1.6,f=-7.1!) USER MOD Single : A 28 MET CE :methyl -134:sc= 0 (180deg=-0.369) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -162:sc= -0.0127 (180deg=-0.163) USER MOD Single : A 34 HIS : no HD1:sc= -0.107 X(o=-0.11,f=0) USER MOD Single : A 37 ASN : amide:sc=-0.00606 K(o=-0.0061,f=-1) USER MOD Single : A 42 GLN : amide:sc= 1.11 K(o=1.1,f=-0.018) USER MOD Single : A 44 HIS : no HD1:sc= -0.513 X(o=-0.51,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -14.895 5.668 5.058 1.00 0.00 N ATOM 2 CA PHE A 1 -13.678 5.323 4.306 1.00 0.00 C ATOM 3 C PHE A 1 -13.300 6.516 3.436 1.00 0.00 C ATOM 4 O PHE A 1 -14.144 6.981 2.678 1.00 0.00 O ATOM 5 CB PHE A 1 -13.902 4.034 3.508 1.00 0.00 C ATOM 6 CG PHE A 1 -15.275 3.846 2.884 1.00 0.00 C ATOM 7 CD1 PHE A 1 -15.589 4.452 1.652 1.00 0.00 C ATOM 8 CD2 PHE A 1 -16.238 3.045 3.531 1.00 0.00 C ATOM 9 CE1 PHE A 1 -16.862 4.274 1.082 1.00 0.00 C ATOM 10 CE2 PHE A 1 -17.509 2.866 2.958 1.00 0.00 C ATOM 11 CZ PHE A 1 -17.823 3.484 1.735 1.00 0.00 C ATOM 0 H1 PHE A 1 -14.747 5.470 6.068 1.00 0.00 H new ATOM 0 H2 PHE A 1 -15.107 6.678 4.930 1.00 0.00 H new ATOM 0 H3 PHE A 1 -15.692 5.100 4.708 1.00 0.00 H new ATOM 0 HA PHE A 1 -12.842 5.120 4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -13.158 3.993 2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -13.710 3.188 4.168 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -14.851 5.055 1.144 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -15.998 2.568 4.470 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -17.102 4.745 0.140 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -18.245 2.253 3.458 1.00 0.00 H new ATOM 0 HZ PHE A 1 -18.802 3.352 1.298 1.00 0.00 H new ATOM 23 N GLN A 2 -12.122 7.109 3.688 1.00 0.00 N ATOM 24 CA GLN A 2 -11.183 7.644 2.701 1.00 0.00 C ATOM 25 C GLN A 2 -9.943 8.147 3.463 1.00 0.00 C ATOM 26 O GLN A 2 -8.990 7.407 3.689 1.00 0.00 O ATOM 27 CB GLN A 2 -11.788 8.689 1.744 1.00 0.00 C ATOM 28 CG GLN A 2 -10.787 8.962 0.615 1.00 0.00 C ATOM 29 CD GLN A 2 -11.298 10.041 -0.330 1.00 0.00 C ATOM 30 OE1 GLN A 2 -11.228 11.225 -0.024 1.00 0.00 O ATOM 31 NE2 GLN A 2 -11.821 9.658 -1.487 1.00 0.00 N ATOM 0 H GLN A 2 -11.784 7.233 4.642 1.00 0.00 H new ATOM 0 HA GLN A 2 -10.897 6.845 2.016 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -12.730 8.325 1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -12.010 9.610 2.283 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -9.832 9.271 1.040 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -10.606 8.043 0.057 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -11.869 8.667 -1.722 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -12.175 10.355 -2.142 1.00 0.00 H new ATOM 40 N GLY A 3 -9.992 9.400 3.928 1.00 0.00 N ATOM 41 CA GLY A 3 -8.892 10.060 4.625 1.00 0.00 C ATOM 42 C GLY A 3 -8.752 9.638 6.087 1.00 0.00 C ATOM 43 O GLY A 3 -7.711 9.880 6.678 1.00 0.00 O ATOM 0 H GLY A 3 -10.816 9.992 3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.960 9.844 4.102 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.040 11.139 4.580 1.00 0.00 H new ATOM 47 N ASN A 4 -9.767 9.002 6.686 1.00 0.00 N ATOM 48 CA ASN A 4 -9.628 8.408 8.019 1.00 0.00 C ATOM 49 C ASN A 4 -8.618 7.253 8.029 1.00 0.00 C ATOM 50 O ASN A 4 -7.712 7.289 8.857 1.00 0.00 O ATOM 51 CB ASN A 4 -10.994 8.055 8.638 1.00 0.00 C ATOM 52 CG ASN A 4 -11.113 8.441 10.112 1.00 0.00 C ATOM 53 OD1 ASN A 4 -11.557 7.637 10.920 1.00 0.00 O ATOM 54 ND2 ASN A 4 -10.766 9.665 10.496 1.00 0.00 N ATOM 0 H ASN A 4 -10.691 8.886 6.269 1.00 0.00 H new ATOM 0 HA ASN A 4 -9.203 9.166 8.677 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.780 8.557 8.074 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -11.164 6.983 8.536 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -10.869 9.942 11.472 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -10.397 10.328 9.814 1.00 0.00 H new ATOM 61 N PRO A 5 -8.700 6.262 7.115 1.00 0.00 N ATOM 62 CA PRO A 5 -7.562 5.399 6.831 1.00 0.00 C ATOM 63 C PRO A 5 -6.349 6.188 6.300 1.00 0.00 C ATOM 64 O PRO A 5 -5.252 6.028 6.833 1.00 0.00 O ATOM 65 CB PRO A 5 -8.082 4.322 5.877 1.00 0.00 C ATOM 66 CG PRO A 5 -9.465 4.734 5.415 1.00 0.00 C ATOM 67 CD PRO A 5 -9.897 5.812 6.410 1.00 0.00 C ATOM 0 HA PRO A 5 -7.171 4.931 7.734 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.412 4.213 5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.120 3.355 6.378 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -9.444 5.120 4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.154 3.889 5.422 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.372 6.644 5.891 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.629 5.414 7.113 1.00 0.00 H new ATOM 75 N CYS A 6 -6.508 7.024 5.262 1.00 0.00 N ATOM 76 CA CYS A 6 -5.381 7.741 4.652 1.00 0.00 C ATOM 77 C CYS A 6 -5.122 9.099 5.322 1.00 0.00 C ATOM 78 O CYS A 6 -5.312 10.148 4.704 1.00 0.00 O ATOM 79 CB CYS A 6 -5.566 7.869 3.131 1.00 0.00 C ATOM 80 SG CYS A 6 -4.978 6.479 2.132 1.00 0.00 S ATOM 0 H CYS A 6 -7.410 7.219 4.828 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.485 7.144 4.824 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.627 8.013 2.926 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.052 8.771 2.799 1.00 0.00 H new ATOM 85 N GLU A 7 -4.595 9.074 6.550 1.00 0.00 N ATOM 86 CA GLU A 7 -4.013 10.236 7.218 1.00 0.00 C ATOM 87 C GLU A 7 -2.533 9.919 7.441 1.00 0.00 C ATOM 88 O GLU A 7 -2.153 9.380 8.478 1.00 0.00 O ATOM 89 CB GLU A 7 -4.780 10.583 8.509 1.00 0.00 C ATOM 90 CG GLU A 7 -4.234 11.865 9.163 1.00 0.00 C ATOM 91 CD GLU A 7 -5.099 12.333 10.338 1.00 0.00 C ATOM 92 OE1 GLU A 7 -6.184 12.897 10.067 1.00 0.00 O ATOM 93 OE2 GLU A 7 -4.657 12.148 11.494 1.00 0.00 O ATOM 0 H GLU A 7 -4.562 8.227 7.117 1.00 0.00 H new ATOM 0 HA GLU A 7 -4.096 11.136 6.609 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -5.838 10.712 8.281 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.704 9.754 9.212 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.217 11.687 9.512 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -4.181 12.657 8.416 1.00 0.00 H new ATOM 100 N CYS A 8 -1.706 10.164 6.415 1.00 0.00 N ATOM 101 CA CYS A 8 -0.303 9.763 6.404 1.00 0.00 C ATOM 102 C CYS A 8 0.514 10.621 5.431 1.00 0.00 C ATOM 103 O CYS A 8 -0.068 11.315 4.595 1.00 0.00 O ATOM 104 CB CYS A 8 -0.218 8.276 6.033 1.00 0.00 C ATOM 105 SG CYS A 8 0.290 7.254 7.435 1.00 0.00 S ATOM 0 H CYS A 8 -1.999 10.649 5.567 1.00 0.00 H new ATOM 0 HA CYS A 8 0.123 9.916 7.396 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.189 7.937 5.671 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.491 8.147 5.215 1.00 0.00 H new ATOM 110 N PRO A 9 1.858 10.585 5.524 1.00 0.00 N ATOM 111 CA PRO A 9 2.738 11.394 4.692 1.00 0.00 C ATOM 112 C PRO A 9 2.928 10.767 3.306 1.00 0.00 C ATOM 113 O PRO A 9 2.715 9.567 3.107 1.00 0.00 O ATOM 114 CB PRO A 9 4.059 11.431 5.465 1.00 0.00 C ATOM 115 CG PRO A 9 4.109 10.061 6.142 1.00 0.00 C ATOM 116 CD PRO A 9 2.643 9.763 6.442 1.00 0.00 C ATOM 0 HA PRO A 9 2.333 12.389 4.510 1.00 0.00 H new ATOM 0 HB2 PRO A 9 4.910 11.583 4.801 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.076 12.241 6.194 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.547 9.306 5.490 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.709 10.084 7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 9 2.425 8.705 6.299 1.00 0.00 H new ATOM 0 HD3 PRO A 9 2.403 10.001 7.478 1.00 0.00 H new ATOM 124 N ARG A 10 3.452 11.552 2.360 1.00 0.00 N ATOM 125 CA ARG A 10 3.857 11.075 1.034 1.00 0.00 C ATOM 126 C ARG A 10 5.218 10.362 1.095 1.00 0.00 C ATOM 127 O ARG A 10 6.087 10.602 0.261 1.00 0.00 O ATOM 128 CB ARG A 10 3.898 12.257 0.043 1.00 0.00 C ATOM 129 CG ARG A 10 2.574 13.018 -0.095 1.00 0.00 C ATOM 130 CD ARG A 10 2.752 14.166 -1.095 1.00 0.00 C ATOM 131 NE ARG A 10 1.558 15.024 -1.152 1.00 0.00 N ATOM 132 CZ ARG A 10 1.474 16.208 -1.776 1.00 0.00 C ATOM 133 NH1 ARG A 10 2.506 16.676 -2.482 1.00 0.00 N ATOM 134 NH2 ARG A 10 0.353 16.924 -1.687 1.00 0.00 N ATOM 0 H ARG A 10 3.609 12.551 2.496 1.00 0.00 H new ATOM 0 HA ARG A 10 3.122 10.349 0.685 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.672 12.955 0.362 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.191 11.882 -0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 10 1.787 12.344 -0.434 1.00 0.00 H new ATOM 0 HG3 ARG A 10 2.263 13.409 0.874 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.618 14.765 -0.812 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.956 13.759 -2.085 1.00 0.00 H new ATOM 0 HE ARG A 10 0.721 14.689 -0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.366 16.132 -2.550 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.434 17.577 -2.954 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.436 16.571 -1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.285 17.825 -2.160 1.00 0.00 H new ATOM 148 N ALA A 11 5.433 9.516 2.103 1.00 0.00 N ATOM 149 CA ALA A 11 6.637 8.740 2.288 1.00 0.00 C ATOM 150 C ALA A 11 6.802 7.709 1.174 1.00 0.00 C ATOM 151 O ALA A 11 5.881 6.924 0.922 1.00 0.00 O ATOM 152 CB ALA A 11 6.645 8.094 3.674 1.00 0.00 C ATOM 0 H ALA A 11 4.741 9.354 2.835 1.00 0.00 H new ATOM 0 HA ALA A 11 7.496 9.408 2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.558 7.512 3.799 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.602 8.871 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.780 7.438 3.775 1.00 0.00 H new ATOM 158 N LEU A 12 7.975 7.690 0.536 1.00 0.00 N ATOM 159 CA LEU A 12 8.371 6.728 -0.488 1.00 0.00 C ATOM 160 C LEU A 12 8.971 5.460 0.158 1.00 0.00 C ATOM 161 O LEU A 12 9.956 4.900 -0.328 1.00 0.00 O ATOM 162 CB LEU A 12 9.404 7.461 -1.368 1.00 0.00 C ATOM 163 CG LEU A 12 8.838 8.361 -2.480 1.00 0.00 C ATOM 164 CD1 LEU A 12 8.293 7.538 -3.655 1.00 0.00 C ATOM 165 CD2 LEU A 12 7.778 9.367 -2.032 1.00 0.00 C ATOM 0 H LEU A 12 8.705 8.376 0.730 1.00 0.00 H new ATOM 0 HA LEU A 12 7.521 6.390 -1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.032 8.072 -0.720 1.00 0.00 H new ATOM 0 HB3 LEU A 12 10.052 6.715 -1.829 1.00 0.00 H new ATOM 0 HG LEU A 12 9.700 8.948 -2.797 1.00 0.00 H new ATOM 0 HD11 LEU A 12 7.902 8.210 -4.419 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.095 6.933 -4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.494 6.886 -3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.445 9.951 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.929 8.834 -1.604 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.203 10.034 -1.282 1.00 0.00 H new ATOM 177 N HIS A 13 8.358 4.949 1.228 1.00 0.00 N ATOM 178 CA HIS A 13 8.784 3.710 1.880 1.00 0.00 C ATOM 179 C HIS A 13 8.166 2.536 1.114 1.00 0.00 C ATOM 180 O HIS A 13 7.304 1.866 1.663 1.00 0.00 O ATOM 181 CB HIS A 13 8.338 3.689 3.358 1.00 0.00 C ATOM 182 CG HIS A 13 9.145 4.518 4.321 1.00 0.00 C ATOM 183 ND1 HIS A 13 9.374 4.176 5.635 1.00 0.00 N ATOM 184 CD2 HIS A 13 9.752 5.724 4.090 1.00 0.00 C ATOM 185 CE1 HIS A 13 10.095 5.166 6.187 1.00 0.00 C ATOM 186 NE2 HIS A 13 10.347 6.130 5.286 1.00 0.00 N ATOM 0 H HIS A 13 7.548 5.386 1.668 1.00 0.00 H new ATOM 0 HA HIS A 13 9.871 3.636 1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 13 7.302 4.025 3.405 1.00 0.00 H new ATOM 0 HB3 HIS A 13 8.354 2.655 3.703 1.00 0.00 H new ATOM 0 HD2 HIS A 13 9.767 6.262 3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 13 10.427 5.184 7.215 1.00 0.00 H new ATOM 0 HE2 HIS A 13 10.871 6.991 5.445 1.00 0.00 H new ATOM 194 N ARG A 14 8.525 2.310 -0.156 1.00 0.00 N ATOM 195 CA ARG A 14 7.766 1.385 -1.005 1.00 0.00 C ATOM 196 C ARG A 14 7.661 -0.010 -0.373 1.00 0.00 C ATOM 197 O ARG A 14 8.656 -0.549 0.111 1.00 0.00 O ATOM 198 CB ARG A 14 8.349 1.318 -2.421 1.00 0.00 C ATOM 199 CG ARG A 14 8.194 2.659 -3.160 1.00 0.00 C ATOM 200 CD ARG A 14 8.533 2.557 -4.653 1.00 0.00 C ATOM 201 NE ARG A 14 7.563 1.722 -5.389 1.00 0.00 N ATOM 202 CZ ARG A 14 7.640 1.379 -6.686 1.00 0.00 C ATOM 203 NH1 ARG A 14 8.648 1.814 -7.443 1.00 0.00 N ATOM 204 NH2 ARG A 14 6.705 0.596 -7.227 1.00 0.00 N ATOM 0 H ARG A 14 9.325 2.748 -0.613 1.00 0.00 H new ATOM 0 HA ARG A 14 6.753 1.778 -1.086 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.404 1.050 -2.369 1.00 0.00 H new ATOM 0 HB3 ARG A 14 7.848 0.531 -2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 14 7.170 3.014 -3.048 1.00 0.00 H new ATOM 0 HG3 ARG A 14 8.842 3.402 -2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.554 3.556 -5.088 1.00 0.00 H new ATOM 0 HD3 ARG A 14 9.532 2.138 -4.769 1.00 0.00 H new ATOM 0 HE ARG A 14 6.761 1.373 -4.865 1.00 0.00 H new ATOM 0 HH11 ARG A 14 9.368 2.412 -7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 14 8.699 1.549 -8.427 1.00 0.00 H new ATOM 0 HH21 ARG A 14 5.931 0.257 -6.656 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.764 0.336 -8.212 1.00 0.00 H new ATOM 218 N VAL A 15 6.458 -0.594 -0.396 1.00 0.00 N ATOM 219 CA VAL A 15 6.153 -1.909 0.176 1.00 0.00 C ATOM 220 C VAL A 15 5.303 -2.716 -0.779 1.00 0.00 C ATOM 221 O VAL A 15 4.749 -2.127 -1.694 1.00 0.00 O ATOM 222 CB VAL A 15 5.414 -1.820 1.514 1.00 0.00 C ATOM 223 CG1 VAL A 15 6.183 -0.939 2.478 1.00 0.00 C ATOM 224 CG2 VAL A 15 3.969 -1.304 1.412 1.00 0.00 C ATOM 0 H VAL A 15 5.646 -0.151 -0.826 1.00 0.00 H new ATOM 0 HA VAL A 15 7.115 -2.393 0.346 1.00 0.00 H new ATOM 0 HB VAL A 15 5.354 -2.846 1.877 1.00 0.00 H new ATOM 0 HG11 VAL A 15 5.648 -0.883 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.174 -1.361 2.645 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.281 0.062 2.057 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.523 -1.274 2.406 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.970 -0.302 0.984 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.389 -1.971 0.774 1.00 0.00 H new ATOM 234 N CYS A 16 5.093 -4.009 -0.535 1.00 0.00 N ATOM 235 CA CYS A 16 4.211 -4.814 -1.367 1.00 0.00 C ATOM 236 C CYS A 16 3.118 -5.471 -0.527 1.00 0.00 C ATOM 237 O CYS A 16 3.348 -5.852 0.619 1.00 0.00 O ATOM 238 CB CYS A 16 5.076 -5.749 -2.221 1.00 0.00 C ATOM 239 SG CYS A 16 4.367 -7.320 -2.729 1.00 0.00 S ATOM 0 H CYS A 16 5.525 -4.519 0.235 1.00 0.00 H new ATOM 0 HA CYS A 16 3.644 -4.206 -2.072 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.367 -5.207 -3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.990 -5.959 -1.666 1.00 0.00 H new ATOM 244 N GLY A 17 1.914 -5.560 -1.104 1.00 0.00 N ATOM 245 CA GLY A 17 0.802 -6.327 -0.565 1.00 0.00 C ATOM 246 C GLY A 17 0.792 -7.731 -1.166 1.00 0.00 C ATOM 247 O GLY A 17 1.456 -7.985 -2.167 1.00 0.00 O ATOM 0 H GLY A 17 1.688 -5.087 -1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 17 0.885 -6.388 0.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.139 -5.822 -0.785 1.00 0.00 H new ATOM 251 N SER A 18 0.003 -8.622 -0.557 1.00 0.00 N ATOM 252 CA SER A 18 -0.181 -10.046 -0.878 1.00 0.00 C ATOM 253 C SER A 18 -0.101 -10.403 -2.361 1.00 0.00 C ATOM 254 O SER A 18 0.501 -11.390 -2.773 1.00 0.00 O ATOM 255 CB SER A 18 -1.501 -10.499 -0.223 1.00 0.00 C ATOM 256 OG SER A 18 -2.648 -10.510 -1.068 1.00 0.00 O ATOM 0 H SER A 18 -0.572 -8.346 0.239 1.00 0.00 H new ATOM 0 HA SER A 18 0.667 -10.596 -0.469 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.359 -11.503 0.176 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.706 -9.845 0.625 1.00 0.00 H new ATOM 0 HG SER A 18 -2.753 -9.631 -1.489 1.00 0.00 H new ATOM 262 N ASP A 19 -0.707 -9.522 -3.131 1.00 0.00 N ATOM 263 CA ASP A 19 -1.025 -9.502 -4.531 1.00 0.00 C ATOM 264 C ASP A 19 0.232 -9.303 -5.396 1.00 0.00 C ATOM 265 O ASP A 19 0.112 -9.185 -6.613 1.00 0.00 O ATOM 266 CB ASP A 19 -2.021 -8.326 -4.673 1.00 0.00 C ATOM 267 CG ASP A 19 -3.255 -8.424 -3.743 1.00 0.00 C ATOM 268 OD1 ASP A 19 -3.054 -8.523 -2.497 1.00 0.00 O ATOM 269 OD2 ASP A 19 -4.378 -8.366 -4.279 1.00 0.00 O ATOM 0 H ASP A 19 -1.041 -8.659 -2.702 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.450 -10.444 -4.877 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.497 -7.393 -4.465 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.362 -8.276 -5.707 1.00 0.00 H new ATOM 274 N GLY A 20 1.427 -9.177 -4.790 1.00 0.00 N ATOM 275 CA GLY A 20 2.634 -8.699 -5.468 1.00 0.00 C ATOM 276 C GLY A 20 2.596 -7.181 -5.715 1.00 0.00 C ATOM 277 O GLY A 20 3.558 -6.600 -6.212 1.00 0.00 O ATOM 0 H GLY A 20 1.577 -9.407 -3.808 1.00 0.00 H new ATOM 0 HA2 GLY A 20 3.509 -8.946 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.744 -9.218 -6.420 1.00 0.00 H new ATOM 281 N ASN A 21 1.472 -6.541 -5.375 1.00 0.00 N ATOM 282 CA ASN A 21 1.101 -5.179 -5.673 1.00 0.00 C ATOM 283 C ASN A 21 1.887 -4.213 -4.787 1.00 0.00 C ATOM 284 O ASN A 21 1.606 -4.122 -3.588 1.00 0.00 O ATOM 285 CB ASN A 21 -0.415 -5.052 -5.472 1.00 0.00 C ATOM 286 CG ASN A 21 -0.972 -3.756 -6.037 1.00 0.00 C ATOM 287 OD1 ASN A 21 -0.849 -2.696 -5.440 1.00 0.00 O ATOM 288 ND2 ASN A 21 -1.616 -3.829 -7.195 1.00 0.00 N ATOM 0 H ASN A 21 0.745 -7.015 -4.839 1.00 0.00 H new ATOM 0 HA ASN A 21 1.344 -4.921 -6.704 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.913 -5.896 -5.949 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.643 -5.108 -4.408 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.022 -2.989 -7.607 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.705 -4.725 -7.673 1.00 0.00 H new ATOM 295 N THR A 22 2.920 -3.556 -5.328 1.00 0.00 N ATOM 296 CA THR A 22 3.654 -2.542 -4.587 1.00 0.00 C ATOM 297 C THR A 22 2.773 -1.305 -4.292 1.00 0.00 C ATOM 298 O THR A 22 2.037 -0.837 -5.158 1.00 0.00 O ATOM 299 CB THR A 22 4.984 -2.202 -5.291 1.00 0.00 C ATOM 300 OG1 THR A 22 5.710 -3.392 -5.558 1.00 0.00 O ATOM 301 CG2 THR A 22 5.903 -1.331 -4.409 1.00 0.00 C ATOM 0 H THR A 22 3.261 -3.714 -6.276 1.00 0.00 H new ATOM 0 HA THR A 22 3.921 -2.948 -3.611 1.00 0.00 H new ATOM 0 HB THR A 22 4.718 -1.666 -6.202 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.552 -3.168 -6.006 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.827 -1.117 -4.946 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.398 -0.395 -4.170 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.135 -1.864 -3.487 1.00 0.00 H new ATOM 309 N TYR A 23 2.955 -0.698 -3.113 1.00 0.00 N ATOM 310 CA TYR A 23 2.377 0.548 -2.620 1.00 0.00 C ATOM 311 C TYR A 23 3.519 1.488 -2.217 1.00 0.00 C ATOM 312 O TYR A 23 4.612 1.033 -1.874 1.00 0.00 O ATOM 313 CB TYR A 23 1.504 0.267 -1.381 1.00 0.00 C ATOM 314 CG TYR A 23 0.137 -0.341 -1.640 1.00 0.00 C ATOM 315 CD1 TYR A 23 0.002 -1.722 -1.878 1.00 0.00 C ATOM 316 CD2 TYR A 23 -1.011 0.475 -1.589 1.00 0.00 C ATOM 317 CE1 TYR A 23 -1.271 -2.283 -2.082 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.287 -0.078 -1.791 1.00 0.00 C ATOM 319 CZ TYR A 23 -2.420 -1.462 -2.050 1.00 0.00 C ATOM 320 OH TYR A 23 -3.653 -2.000 -2.268 1.00 0.00 O ATOM 0 H TYR A 23 3.573 -1.112 -2.415 1.00 0.00 H new ATOM 0 HA TYR A 23 1.763 1.000 -3.399 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.055 -0.402 -0.720 1.00 0.00 H new ATOM 0 HB3 TYR A 23 1.364 1.204 -0.842 1.00 0.00 H new ATOM 0 HD1 TYR A 23 0.879 -2.352 -1.904 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -0.909 1.532 -1.393 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -1.370 -3.343 -2.263 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -3.163 0.552 -1.749 1.00 0.00 H new ATOM 0 HH TYR A 23 -4.332 -1.296 -2.209 1.00 0.00 H new ATOM 330 N SER A 24 3.265 2.804 -2.212 1.00 0.00 N ATOM 331 CA SER A 24 4.258 3.818 -1.855 1.00 0.00 C ATOM 332 C SER A 24 4.733 3.723 -0.401 1.00 0.00 C ATOM 333 O SER A 24 5.856 4.136 -0.129 1.00 0.00 O ATOM 334 CB SER A 24 3.732 5.234 -2.125 1.00 0.00 C ATOM 335 OG SER A 24 4.759 6.195 -1.959 1.00 0.00 O ATOM 0 H SER A 24 2.355 3.195 -2.458 1.00 0.00 H new ATOM 0 HA SER A 24 5.117 3.615 -2.494 1.00 0.00 H new ATOM 0 HB2 SER A 24 3.335 5.292 -3.138 1.00 0.00 H new ATOM 0 HB3 SER A 24 2.908 5.456 -1.447 1.00 0.00 H new ATOM 0 HG SER A 24 4.916 6.345 -1.003 1.00 0.00 H new ATOM 341 N ASN A 25 3.901 3.230 0.521 1.00 0.00 N ATOM 342 CA ASN A 25 4.219 3.003 1.928 1.00 0.00 C ATOM 343 C ASN A 25 3.146 2.075 2.502 1.00 0.00 C ATOM 344 O ASN A 25 2.068 1.962 1.903 1.00 0.00 O ATOM 345 CB ASN A 25 4.337 4.338 2.698 1.00 0.00 C ATOM 346 CG ASN A 25 3.130 5.247 2.554 1.00 0.00 C ATOM 347 OD1 ASN A 25 2.042 4.881 2.976 1.00 0.00 O ATOM 348 ND2 ASN A 25 3.312 6.437 1.997 1.00 0.00 N ATOM 0 H ASN A 25 2.942 2.967 0.293 1.00 0.00 H new ATOM 0 HA ASN A 25 5.193 2.526 2.032 1.00 0.00 H new ATOM 0 HB2 ASN A 25 4.492 4.122 3.755 1.00 0.00 H new ATOM 0 HB3 ASN A 25 5.222 4.869 2.348 1.00 0.00 H new ATOM 0 HD21 ASN A 25 2.528 7.084 1.909 1.00 0.00 H new ATOM 0 HD22 ASN A 25 4.236 6.705 1.657 1.00 0.00 H new ATOM 355 N PRO A 26 3.397 1.396 3.642 1.00 0.00 N ATOM 356 CA PRO A 26 2.420 0.461 4.182 1.00 0.00 C ATOM 357 C PRO A 26 1.222 1.193 4.780 1.00 0.00 C ATOM 358 O PRO A 26 0.179 0.574 4.973 1.00 0.00 O ATOM 359 CB PRO A 26 3.164 -0.390 5.208 1.00 0.00 C ATOM 360 CG PRO A 26 4.254 0.551 5.707 1.00 0.00 C ATOM 361 CD PRO A 26 4.564 1.465 4.521 1.00 0.00 C ATOM 0 HA PRO A 26 2.000 -0.174 3.402 1.00 0.00 H new ATOM 0 HB2 PRO A 26 2.508 -0.713 6.017 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.583 -1.290 4.758 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.915 1.125 6.569 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.139 -0.002 6.021 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.742 2.488 4.853 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.464 1.137 4.001 1.00 0.00 H new ATOM 369 N CYS A 27 1.339 2.506 5.017 1.00 0.00 N ATOM 370 CA CYS A 27 0.219 3.321 5.438 1.00 0.00 C ATOM 371 C CYS A 27 -0.840 3.387 4.340 1.00 0.00 C ATOM 372 O CYS A 27 -2.015 3.207 4.631 1.00 0.00 O ATOM 373 CB CYS A 27 0.690 4.713 5.849 1.00 0.00 C ATOM 374 SG CYS A 27 -0.503 5.453 6.988 1.00 0.00 S ATOM 0 H CYS A 27 2.214 3.021 4.919 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.240 2.858 6.312 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.669 4.650 6.324 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.804 5.343 4.967 1.00 0.00 H new ATOM 379 N MET A 28 -0.438 3.595 3.081 1.00 0.00 N ATOM 380 CA MET A 28 -1.337 3.604 1.925 1.00 0.00 C ATOM 381 C MET A 28 -2.068 2.261 1.802 1.00 0.00 C ATOM 382 O MET A 28 -3.287 2.237 1.632 1.00 0.00 O ATOM 383 CB MET A 28 -0.551 3.915 0.641 1.00 0.00 C ATOM 384 CG MET A 28 0.032 5.335 0.625 1.00 0.00 C ATOM 385 SD MET A 28 -0.742 6.471 -0.559 1.00 0.00 S ATOM 386 CE MET A 28 -0.162 5.777 -2.131 1.00 0.00 C ATOM 0 H MET A 28 0.537 3.764 2.835 1.00 0.00 H new ATOM 0 HA MET A 28 -2.083 4.385 2.070 1.00 0.00 H new ATOM 0 HB2 MET A 28 0.259 3.194 0.534 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.207 3.788 -0.220 1.00 0.00 H new ATOM 0 HG2 MET A 28 -0.059 5.760 1.625 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.097 5.271 0.401 1.00 0.00 H new ATOM 0 HE1 MET A 28 0.197 6.581 -2.773 1.00 0.00 H new ATOM 0 HE2 MET A 28 0.650 5.075 -1.941 1.00 0.00 H new ATOM 0 HE3 MET A 28 -0.983 5.257 -2.624 1.00 0.00 H new ATOM 396 N LEU A 29 -1.329 1.154 1.924 1.00 0.00 N ATOM 397 CA LEU A 29 -1.857 -0.207 1.978 1.00 0.00 C ATOM 398 C LEU A 29 -2.870 -0.349 3.095 1.00 0.00 C ATOM 399 O LEU A 29 -4.033 -0.644 2.858 1.00 0.00 O ATOM 400 CB LEU A 29 -0.668 -1.170 2.097 1.00 0.00 C ATOM 401 CG LEU A 29 -0.768 -2.577 2.709 1.00 0.00 C ATOM 402 CD1 LEU A 29 0.205 -3.500 1.947 1.00 0.00 C ATOM 403 CD2 LEU A 29 -0.367 -2.666 4.184 1.00 0.00 C ATOM 0 H LEU A 29 -0.312 1.185 1.990 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.404 -0.453 1.068 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.279 -1.303 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 29 0.097 -0.642 2.666 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.818 -2.860 2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.153 -4.506 2.363 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -0.071 -3.528 0.893 1.00 0.00 H new ATOM 0 HD13 LEU A 29 1.221 -3.119 2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.470 -3.695 4.528 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.669 -2.347 4.299 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.014 -2.019 4.777 1.00 0.00 H new ATOM 415 N THR A 30 -2.439 -0.148 4.325 1.00 0.00 N ATOM 416 CA THR A 30 -3.331 -0.371 5.464 1.00 0.00 C ATOM 417 C THR A 30 -4.554 0.560 5.388 1.00 0.00 C ATOM 418 O THR A 30 -5.661 0.147 5.740 1.00 0.00 O ATOM 419 CB THR A 30 -2.569 -0.263 6.787 1.00 0.00 C ATOM 420 OG1 THR A 30 -2.986 -1.286 7.668 1.00 0.00 O ATOM 421 CG2 THR A 30 -2.754 1.087 7.461 1.00 0.00 C ATOM 0 H THR A 30 -1.498 0.163 4.567 1.00 0.00 H new ATOM 0 HA THR A 30 -3.716 -1.390 5.419 1.00 0.00 H new ATOM 0 HB THR A 30 -1.510 -0.371 6.553 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.493 -1.212 8.512 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.192 1.108 8.395 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.392 1.876 6.802 1.00 0.00 H new ATOM 0 HG23 THR A 30 -3.812 1.247 7.671 1.00 0.00 H new ATOM 429 N CYS A 31 -4.354 1.794 4.894 1.00 0.00 N ATOM 430 CA CYS A 31 -5.400 2.735 4.591 1.00 0.00 C ATOM 431 C CYS A 31 -6.400 2.028 3.695 1.00 0.00 C ATOM 432 O CYS A 31 -7.485 1.713 4.159 1.00 0.00 O ATOM 433 CB CYS A 31 -4.865 4.030 3.943 1.00 0.00 C ATOM 434 SG CYS A 31 -6.019 4.887 2.823 1.00 0.00 S ATOM 0 H CYS A 31 -3.422 2.158 4.695 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.879 3.059 5.515 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.578 4.720 4.737 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.959 3.789 3.387 1.00 0.00 H new ATOM 439 N ALA A 32 -5.998 1.715 2.460 1.00 0.00 N ATOM 440 CA ALA A 32 -6.737 0.942 1.469 1.00 0.00 C ATOM 441 C ALA A 32 -7.492 -0.219 2.096 1.00 0.00 C ATOM 442 O ALA A 32 -8.667 -0.429 1.819 1.00 0.00 O ATOM 443 CB ALA A 32 -5.800 0.463 0.375 1.00 0.00 C ATOM 0 H ALA A 32 -5.089 2.016 2.107 1.00 0.00 H new ATOM 0 HA ALA A 32 -7.486 1.598 1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.363 -0.113 -0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -5.341 1.323 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.023 -0.165 0.811 1.00 0.00 H new ATOM 449 N LYS A 33 -6.771 -1.033 2.860 1.00 0.00 N ATOM 450 CA LYS A 33 -7.269 -2.209 3.553 1.00 0.00 C ATOM 451 C LYS A 33 -8.541 -1.874 4.314 1.00 0.00 C ATOM 452 O LYS A 33 -9.596 -2.447 4.042 1.00 0.00 O ATOM 453 CB LYS A 33 -6.163 -2.807 4.424 1.00 0.00 C ATOM 454 CG LYS A 33 -6.556 -4.204 4.878 1.00 0.00 C ATOM 455 CD LYS A 33 -5.404 -4.863 5.608 1.00 0.00 C ATOM 456 CE LYS A 33 -5.947 -6.058 6.390 1.00 0.00 C ATOM 457 NZ LYS A 33 -6.697 -5.661 7.603 1.00 0.00 N ATOM 0 H LYS A 33 -5.775 -0.880 3.018 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.546 -2.982 2.836 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -5.229 -2.847 3.863 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -5.987 -2.170 5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.426 -4.150 5.532 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.842 -4.807 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.643 -5.188 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.928 -4.153 6.284 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.599 -6.644 5.742 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.118 -6.705 6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.777 -6.476 8.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.194 -4.889 8.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.648 -5.339 7.333 1.00 0.00 H new ATOM 471 N HIS A 34 -8.436 -0.917 5.231 1.00 0.00 N ATOM 472 CA HIS A 34 -9.562 -0.415 6.002 1.00 0.00 C ATOM 473 C HIS A 34 -10.531 0.422 5.156 1.00 0.00 C ATOM 474 O HIS A 34 -11.697 0.557 5.523 1.00 0.00 O ATOM 475 CB HIS A 34 -9.000 0.412 7.160 1.00 0.00 C ATOM 476 CG HIS A 34 -8.499 -0.445 8.303 1.00 0.00 C ATOM 477 ND1 HIS A 34 -8.872 -0.336 9.624 1.00 0.00 N ATOM 478 CD2 HIS A 34 -7.628 -1.500 8.210 1.00 0.00 C ATOM 479 CE1 HIS A 34 -8.244 -1.315 10.303 1.00 0.00 C ATOM 480 NE2 HIS A 34 -7.485 -2.059 9.482 1.00 0.00 N ATOM 0 H HIS A 34 -7.552 -0.463 5.461 1.00 0.00 H new ATOM 0 HA HIS A 34 -10.144 -1.259 6.372 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -8.184 1.034 6.794 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -9.774 1.086 7.529 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -7.138 -1.840 7.310 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.338 -1.480 11.366 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -6.919 -2.868 9.736 1.00 0.00 H new ATOM 488 N GLU A 35 -10.059 1.001 4.051 1.00 0.00 N ATOM 489 CA GLU A 35 -10.864 1.869 3.184 1.00 0.00 C ATOM 490 C GLU A 35 -11.829 1.036 2.326 1.00 0.00 C ATOM 491 O GLU A 35 -12.986 1.417 2.171 1.00 0.00 O ATOM 492 CB GLU A 35 -9.938 2.782 2.354 1.00 0.00 C ATOM 493 CG GLU A 35 -10.491 4.163 1.969 1.00 0.00 C ATOM 494 CD GLU A 35 -11.372 4.221 0.717 1.00 0.00 C ATOM 495 OE1 GLU A 35 -11.158 3.407 -0.206 1.00 0.00 O ATOM 496 OE2 GLU A 35 -12.219 5.144 0.693 1.00 0.00 O ATOM 0 H GLU A 35 -9.099 0.881 3.728 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.491 2.521 3.792 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -9.015 2.930 2.915 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -9.673 2.254 1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.068 4.546 2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -9.649 4.840 1.825 1.00 0.00 H new ATOM 503 N GLY A 36 -11.391 -0.129 1.834 1.00 0.00 N ATOM 504 CA GLY A 36 -12.199 -1.011 1.002 1.00 0.00 C ATOM 505 C GLY A 36 -11.514 -2.309 0.557 1.00 0.00 C ATOM 506 O GLY A 36 -11.980 -2.906 -0.410 1.00 0.00 O ATOM 0 H GLY A 36 -10.451 -0.485 2.009 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -13.106 -1.268 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -12.509 -0.461 0.113 1.00 0.00 H new ATOM 510 N ASN A 37 -10.432 -2.763 1.210 1.00 0.00 N ATOM 511 CA ASN A 37 -9.680 -3.956 0.800 1.00 0.00 C ATOM 512 C ASN A 37 -9.503 -4.903 1.994 1.00 0.00 C ATOM 513 O ASN A 37 -8.371 -5.148 2.386 1.00 0.00 O ATOM 514 CB ASN A 37 -8.322 -3.539 0.170 1.00 0.00 C ATOM 515 CG ASN A 37 -7.782 -4.568 -0.808 1.00 0.00 C ATOM 516 OD1 ASN A 37 -8.169 -5.728 -0.797 1.00 0.00 O ATOM 517 ND2 ASN A 37 -6.847 -4.159 -1.654 1.00 0.00 N ATOM 0 H ASN A 37 -10.054 -2.309 2.041 1.00 0.00 H new ATOM 0 HA ASN A 37 -10.238 -4.498 0.037 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.444 -2.586 -0.344 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.592 -3.382 0.964 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.434 -4.817 -2.315 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.541 -3.186 -1.644 1.00 0.00 H new ATOM 524 N PRO A 38 -10.560 -5.465 2.611 1.00 0.00 N ATOM 525 CA PRO A 38 -10.411 -6.272 3.829 1.00 0.00 C ATOM 526 C PRO A 38 -9.477 -7.481 3.633 1.00 0.00 C ATOM 527 O PRO A 38 -8.844 -7.939 4.584 1.00 0.00 O ATOM 528 CB PRO A 38 -11.834 -6.689 4.217 1.00 0.00 C ATOM 529 CG PRO A 38 -12.631 -6.566 2.916 1.00 0.00 C ATOM 530 CD PRO A 38 -11.948 -5.410 2.188 1.00 0.00 C ATOM 0 HA PRO A 38 -9.933 -5.699 4.623 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -11.859 -7.708 4.604 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -12.240 -6.043 4.995 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -12.593 -7.486 2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -13.683 -6.354 3.108 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -12.035 -5.518 1.107 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -12.403 -4.455 2.451 1.00 0.00 H new ATOM 538 N ASP A 39 -9.375 -7.929 2.382 1.00 0.00 N ATOM 539 CA ASP A 39 -8.547 -8.974 1.802 1.00 0.00 C ATOM 540 C ASP A 39 -7.043 -8.675 1.828 1.00 0.00 C ATOM 541 O ASP A 39 -6.238 -9.603 1.901 1.00 0.00 O ATOM 542 CB ASP A 39 -8.996 -9.072 0.336 1.00 0.00 C ATOM 543 CG ASP A 39 -10.312 -9.841 0.198 1.00 0.00 C ATOM 544 OD1 ASP A 39 -11.358 -9.215 0.489 1.00 0.00 O ATOM 545 OD2 ASP A 39 -10.256 -11.034 -0.173 1.00 0.00 O ATOM 0 H ASP A 39 -9.954 -7.505 1.657 1.00 0.00 H new ATOM 0 HA ASP A 39 -8.675 -9.888 2.381 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -9.115 -8.070 -0.076 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.222 -9.568 -0.250 1.00 0.00 H new ATOM 550 N LEU A 40 -6.654 -7.402 1.711 1.00 0.00 N ATOM 551 CA LEU A 40 -5.258 -6.971 1.680 1.00 0.00 C ATOM 552 C LEU A 40 -4.620 -7.251 3.027 1.00 0.00 C ATOM 553 O LEU A 40 -5.308 -7.346 4.036 1.00 0.00 O ATOM 554 CB LEU A 40 -5.231 -5.492 1.251 1.00 0.00 C ATOM 555 CG LEU A 40 -4.092 -4.563 1.682 1.00 0.00 C ATOM 556 CD1 LEU A 40 -2.680 -4.972 1.276 1.00 0.00 C ATOM 557 CD2 LEU A 40 -4.336 -3.152 1.127 1.00 0.00 C ATOM 0 H LEU A 40 -7.315 -6.629 1.634 1.00 0.00 H new ATOM 0 HA LEU A 40 -4.663 -7.524 0.954 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.260 -5.476 0.162 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -6.160 -5.042 1.602 1.00 0.00 H new ATOM 0 HG LEU A 40 -4.120 -4.616 2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.968 -4.232 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.445 -5.945 1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -2.617 -5.031 0.189 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -3.524 -2.494 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -4.377 -3.191 0.038 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -5.280 -2.768 1.512 1.00 0.00 H new ATOM 569 N VAL A 41 -3.294 -7.360 3.049 1.00 0.00 N ATOM 570 CA VAL A 41 -2.464 -7.544 4.221 1.00 0.00 C ATOM 571 C VAL A 41 -1.072 -6.959 3.966 1.00 0.00 C ATOM 572 O VAL A 41 -0.579 -6.993 2.834 1.00 0.00 O ATOM 573 CB VAL A 41 -2.368 -9.045 4.538 1.00 0.00 C ATOM 574 CG1 VAL A 41 -3.711 -9.634 4.962 1.00 0.00 C ATOM 575 CG2 VAL A 41 -1.861 -9.875 3.355 1.00 0.00 C ATOM 0 H VAL A 41 -2.743 -7.319 2.192 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.905 -7.027 5.073 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.653 -9.102 5.358 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.591 -10.696 5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -4.067 -9.122 5.856 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.435 -9.505 4.158 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.815 -10.926 3.641 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.540 -9.758 2.511 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.866 -9.533 3.070 1.00 0.00 H new ATOM 585 N GLN A 42 -0.411 -6.477 5.026 1.00 0.00 N ATOM 586 CA GLN A 42 1.019 -6.207 5.004 1.00 0.00 C ATOM 587 C GLN A 42 1.739 -7.560 5.046 1.00 0.00 C ATOM 588 O GLN A 42 2.148 -8.009 6.118 1.00 0.00 O ATOM 589 CB GLN A 42 1.418 -5.290 6.180 1.00 0.00 C ATOM 590 CG GLN A 42 2.891 -4.845 6.092 1.00 0.00 C ATOM 591 CD GLN A 42 3.697 -5.195 7.342 1.00 0.00 C ATOM 592 OE1 GLN A 42 4.140 -4.323 8.075 1.00 0.00 O ATOM 593 NE2 GLN A 42 3.891 -6.479 7.611 1.00 0.00 N ATOM 0 H GLN A 42 -0.858 -6.266 5.918 1.00 0.00 H new ATOM 0 HA GLN A 42 1.306 -5.673 4.098 1.00 0.00 H new ATOM 0 HB2 GLN A 42 0.774 -4.411 6.189 1.00 0.00 H new ATOM 0 HB3 GLN A 42 1.254 -5.815 7.121 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.355 -5.314 5.224 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.930 -3.768 5.931 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.514 -7.193 6.988 1.00 0.00 H new ATOM 0 HE22 GLN A 42 4.417 -6.752 8.441 1.00 0.00 H new ATOM 602 N VAL A 43 1.906 -8.201 3.885 1.00 0.00 N ATOM 603 CA VAL A 43 2.673 -9.434 3.743 1.00 0.00 C ATOM 604 C VAL A 43 4.073 -9.217 4.319 1.00 0.00 C ATOM 605 O VAL A 43 4.540 -10.019 5.127 1.00 0.00 O ATOM 606 CB VAL A 43 2.738 -9.945 2.285 1.00 0.00 C ATOM 607 CG1 VAL A 43 1.535 -10.816 1.928 1.00 0.00 C ATOM 608 CG2 VAL A 43 2.828 -8.821 1.246 1.00 0.00 C ATOM 0 H VAL A 43 1.505 -7.870 3.007 1.00 0.00 H new ATOM 0 HA VAL A 43 2.159 -10.216 4.302 1.00 0.00 H new ATOM 0 HB VAL A 43 3.656 -10.532 2.247 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.623 -11.152 0.895 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.503 -11.681 2.590 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.619 -10.237 2.044 1.00 0.00 H new ATOM 0 HG21 VAL A 43 2.870 -9.252 0.246 1.00 0.00 H new ATOM 0 HG22 VAL A 43 1.951 -8.179 1.328 1.00 0.00 H new ATOM 0 HG23 VAL A 43 3.727 -8.231 1.425 1.00 0.00 H new ATOM 618 N HIS A 44 4.697 -8.090 3.959 1.00 0.00 N ATOM 619 CA HIS A 44 5.825 -7.498 4.648 1.00 0.00 C ATOM 620 C HIS A 44 5.902 -6.033 4.201 1.00 0.00 C ATOM 621 O HIS A 44 5.091 -5.585 3.386 1.00 0.00 O ATOM 622 CB HIS A 44 7.116 -8.277 4.342 1.00 0.00 C ATOM 623 CG HIS A 44 8.248 -7.948 5.285 1.00 0.00 C ATOM 624 ND1 HIS A 44 8.163 -7.865 6.659 1.00 0.00 N ATOM 625 CD2 HIS A 44 9.530 -7.627 4.926 1.00 0.00 C ATOM 626 CE1 HIS A 44 9.370 -7.484 7.113 1.00 0.00 C ATOM 627 NE2 HIS A 44 10.233 -7.329 6.097 1.00 0.00 N ATOM 0 H HIS A 44 4.409 -7.550 3.143 1.00 0.00 H new ATOM 0 HA HIS A 44 5.701 -7.543 5.730 1.00 0.00 H new ATOM 0 HB2 HIS A 44 6.908 -9.346 4.393 1.00 0.00 H new ATOM 0 HB3 HIS A 44 7.429 -8.062 3.320 1.00 0.00 H new ATOM 0 HD2 HIS A 44 9.926 -7.608 3.921 1.00 0.00 H new ATOM 0 HE1 HIS A 44 9.612 -7.324 8.153 1.00 0.00 H new ATOM 0 HE2 HIS A 44 11.211 -7.048 6.166 1.00 0.00 H new ATOM 635 N GLU A 45 6.863 -5.288 4.738 1.00 0.00 N ATOM 636 CA GLU A 45 7.329 -4.059 4.127 1.00 0.00 C ATOM 637 C GLU A 45 8.369 -4.414 3.053 1.00 0.00 C ATOM 638 O GLU A 45 8.708 -5.584 2.865 1.00 0.00 O ATOM 639 CB GLU A 45 7.936 -3.140 5.188 1.00 0.00 C ATOM 640 CG GLU A 45 6.927 -2.667 6.243 1.00 0.00 C ATOM 641 CD GLU A 45 7.472 -1.441 6.984 1.00 0.00 C ATOM 642 OE1 GLU A 45 7.568 -0.372 6.337 1.00 0.00 O ATOM 643 OE2 GLU A 45 7.808 -1.584 8.180 1.00 0.00 O ATOM 0 H GLU A 45 7.338 -5.524 5.610 1.00 0.00 H new ATOM 0 HA GLU A 45 6.495 -3.529 3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.751 -3.664 5.687 1.00 0.00 H new ATOM 0 HB3 GLU A 45 8.370 -2.269 4.697 1.00 0.00 H new ATOM 0 HG2 GLU A 45 5.979 -2.421 5.765 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.727 -3.471 6.952 1.00 0.00 H new ATOM 650 N GLY A 46 8.901 -3.406 2.357 1.00 0.00 N ATOM 651 CA GLY A 46 9.769 -3.597 1.204 1.00 0.00 C ATOM 652 C GLY A 46 8.945 -4.004 -0.025 1.00 0.00 C ATOM 653 O GLY A 46 7.913 -4.668 0.101 1.00 0.00 O ATOM 0 H GLY A 46 8.736 -2.426 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.315 -2.677 0.995 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.511 -4.365 1.423 1.00 0.00 H new ATOM 657 N PRO A 47 9.331 -3.543 -1.223 1.00 0.00 N ATOM 658 CA PRO A 47 8.524 -3.731 -2.411 1.00 0.00 C ATOM 659 C PRO A 47 8.700 -5.144 -2.971 1.00 0.00 C ATOM 660 O PRO A 47 9.702 -5.812 -2.715 1.00 0.00 O ATOM 661 CB PRO A 47 9.016 -2.652 -3.368 1.00 0.00 C ATOM 662 CG PRO A 47 10.507 -2.563 -3.045 1.00 0.00 C ATOM 663 CD PRO A 47 10.524 -2.765 -1.531 1.00 0.00 C ATOM 0 HA PRO A 47 7.454 -3.639 -2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 47 8.844 -2.926 -4.409 1.00 0.00 H new ATOM 0 HB3 PRO A 47 8.509 -1.702 -3.201 1.00 0.00 H new ATOM 0 HG2 PRO A 47 11.082 -3.330 -3.564 1.00 0.00 H new ATOM 0 HG3 PRO A 47 10.929 -1.600 -3.332 1.00 0.00 H new ATOM 0 HD2 PRO A 47 11.426 -3.290 -1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 47 10.513 -1.809 -1.008 1.00 0.00 H new ATOM 671 N CYS A 48 7.715 -5.574 -3.760 1.00 0.00 N ATOM 672 CA CYS A 48 7.840 -6.690 -4.677 1.00 0.00 C ATOM 673 C CYS A 48 8.402 -6.071 -5.940 1.00 0.00 C ATOM 674 O CYS A 48 9.611 -5.855 -6.018 1.00 0.00 O ATOM 675 CB CYS A 48 6.484 -7.373 -4.881 1.00 0.00 C ATOM 676 SG CYS A 48 5.973 -8.339 -3.438 1.00 0.00 S ATOM 0 H CYS A 48 6.791 -5.142 -3.774 1.00 0.00 H new ATOM 0 HA CYS A 48 8.491 -7.485 -4.314 1.00 0.00 H new ATOM 0 HB2 CYS A 48 5.728 -6.617 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.537 -8.026 -5.752 1.00 0.00 H new