USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 272 hydrogens (2 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 29 MET CE :methyl -172:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 LYS NZ :NH3+ -119:sc= -0.0731 (180deg=-2.04!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0.363 K(o=0.36,f=-12!) USER MOD Single : A 7 LYS NZ :NH3+ -118:sc= -0.0195 (180deg=-1.21) USER MOD Single : A 9 SER OG : rot 51:sc= 0.197 USER MOD Single : A 11 SER OG : rot 170:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0358 K(o=-0.036,f=-2.1!) USER MOD Single : A 34 HIS : no HE2:sc= 0.1 K(o=0.1,f=-0.81) USER MOD Single : A 36 THR OG1 : rot 53:sc= 0.54 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.186 -3.172 -7.681 1.00 0.00 N ATOM 2 CA GLY A 1 -12.274 -2.219 -6.562 1.00 0.00 C ATOM 3 C GLY A 1 -11.089 -2.389 -5.611 1.00 0.00 C ATOM 4 O GLY A 1 -11.109 -3.257 -4.737 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.000 -3.040 -8.315 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.306 -3.007 -8.209 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.190 -4.144 -7.311 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.294 -1.200 -6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.207 -2.373 -6.019 1.00 0.00 H new ATOM 9 N VAL A 2 -10.063 -1.552 -5.790 1.00 0.00 N ATOM 10 CA VAL A 2 -8.857 -1.594 -4.922 1.00 0.00 C ATOM 11 C VAL A 2 -8.503 -0.180 -4.405 1.00 0.00 C ATOM 12 O VAL A 2 -7.429 0.366 -4.666 1.00 0.00 O ATOM 13 CB VAL A 2 -7.659 -2.248 -5.662 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.771 -3.781 -5.672 1.00 0.00 C ATOM 15 CG2 VAL A 2 -7.413 -1.739 -7.095 1.00 0.00 C ATOM 0 H VAL A 2 -10.032 -0.839 -6.518 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.083 -2.216 -4.056 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.792 -1.937 -5.079 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.916 -4.205 -6.198 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.786 -4.151 -4.647 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.690 -4.075 -6.178 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.555 -2.258 -7.523 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.295 -1.931 -7.706 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.214 -0.668 -7.071 1.00 0.00 H new ATOM 25 N GLU A 3 -9.474 0.440 -3.743 1.00 0.00 N ATOM 26 CA GLU A 3 -9.262 1.779 -3.140 1.00 0.00 C ATOM 27 C GLU A 3 -10.042 1.814 -1.822 1.00 0.00 C ATOM 28 O GLU A 3 -11.126 2.406 -1.789 1.00 0.00 O ATOM 29 CB GLU A 3 -9.681 2.922 -4.098 1.00 0.00 C ATOM 30 CG GLU A 3 -8.844 3.029 -5.382 1.00 0.00 C ATOM 31 CD GLU A 3 -9.221 4.256 -6.207 1.00 0.00 C ATOM 32 OE1 GLU A 3 -8.635 5.334 -6.124 1.00 0.00 O ATOM 33 OE2 GLU A 3 -10.279 4.009 -7.043 1.00 0.00 O ATOM 0 H GLU A 3 -10.408 0.055 -3.604 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.201 1.942 -2.951 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.726 2.781 -4.374 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.618 3.868 -3.561 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.786 3.077 -5.123 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.985 2.130 -5.983 1.00 0.00 H new ATOM 41 N ILE A 4 -9.575 1.147 -0.762 1.00 0.00 N ATOM 42 CA ILE A 4 -10.368 1.157 0.502 1.00 0.00 C ATOM 43 C ILE A 4 -9.741 2.118 1.548 1.00 0.00 C ATOM 44 O ILE A 4 -10.098 2.064 2.727 1.00 0.00 O ATOM 45 CB ILE A 4 -10.533 -0.311 1.022 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.864 -1.372 -0.065 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.616 -0.417 2.118 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.153 -1.139 -0.868 1.00 0.00 C ATOM 0 H ILE A 4 -8.704 0.617 -0.734 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.367 1.548 0.311 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.543 -0.539 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.029 -1.419 -0.764 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.932 -2.347 0.417 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.697 -1.452 2.450 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.342 0.215 2.963 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.574 -0.089 1.716 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.279 -1.941 -1.595 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.007 -1.126 -0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.089 -0.184 -1.389 1.00 0.00 H new ATOM 60 N ASN A 5 -8.838 3.026 1.143 1.00 0.00 N ATOM 61 CA ASN A 5 -8.100 3.858 2.112 1.00 0.00 C ATOM 62 C ASN A 5 -7.185 4.916 1.459 1.00 0.00 C ATOM 63 O ASN A 5 -6.676 4.732 0.349 1.00 0.00 O ATOM 64 CB ASN A 5 -7.164 2.844 2.813 1.00 0.00 C ATOM 65 CG ASN A 5 -6.322 3.390 3.962 1.00 0.00 C ATOM 66 OD1 ASN A 5 -5.129 3.627 3.796 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.916 3.587 5.127 1.00 0.00 N ATOM 0 H ASN A 5 -8.603 3.203 0.166 1.00 0.00 H new ATOM 0 HA ASN A 5 -8.804 4.397 2.745 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.771 2.023 3.193 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.492 2.424 2.065 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.381 3.945 5.918 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.909 3.381 5.234 1.00 0.00 H new ATOM 74 N VAL A 6 -6.955 6.010 2.194 1.00 0.00 N ATOM 75 CA VAL A 6 -5.988 7.053 1.763 1.00 0.00 C ATOM 76 C VAL A 6 -5.116 7.492 2.972 1.00 0.00 C ATOM 77 O VAL A 6 -4.955 8.683 3.246 1.00 0.00 O ATOM 78 CB VAL A 6 -6.676 8.244 1.033 1.00 0.00 C ATOM 79 CG1 VAL A 6 -7.200 7.845 -0.356 1.00 0.00 C ATOM 80 CG2 VAL A 6 -7.803 8.917 1.838 1.00 0.00 C ATOM 0 H VAL A 6 -7.415 6.205 3.083 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.324 6.621 1.014 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.882 8.983 0.922 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -7.672 8.707 -0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.370 7.502 -0.973 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.930 7.043 -0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.227 9.735 1.256 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.581 8.186 2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.400 9.307 2.772 1.00 0.00 H new ATOM 90 N LYS A 7 -4.533 6.495 3.656 1.00 0.00 N ATOM 91 CA LYS A 7 -3.646 6.682 4.839 1.00 0.00 C ATOM 92 C LYS A 7 -3.528 5.340 5.617 1.00 0.00 C ATOM 93 O LYS A 7 -4.306 5.063 6.534 1.00 0.00 O ATOM 94 CB LYS A 7 -4.041 7.826 5.819 1.00 0.00 C ATOM 95 CG LYS A 7 -5.494 7.841 6.347 1.00 0.00 C ATOM 96 CD LYS A 7 -5.868 9.110 7.135 1.00 0.00 C ATOM 97 CE LYS A 7 -5.260 9.221 8.544 1.00 0.00 C ATOM 98 NZ LYS A 7 -3.851 9.648 8.527 1.00 0.00 N ATOM 0 H LYS A 7 -4.661 5.514 3.406 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.689 6.996 4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.371 7.780 6.678 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.854 8.777 5.320 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.176 7.737 5.503 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.645 6.972 6.987 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.559 9.980 6.556 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.954 9.155 7.223 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.843 9.931 9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.336 8.256 9.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.257 8.901 8.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.554 9.825 7.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.746 10.521 9.083 1.00 0.00 H new ATOM 111 N CYS A 8 -2.561 4.486 5.251 1.00 0.00 N ATOM 112 CA CYS A 8 -2.333 3.211 5.966 1.00 0.00 C ATOM 113 C CYS A 8 -0.942 2.717 5.576 1.00 0.00 C ATOM 114 O CYS A 8 -0.765 2.088 4.527 1.00 0.00 O ATOM 115 CB CYS A 8 -3.345 2.094 5.657 1.00 0.00 C ATOM 116 SG CYS A 8 -2.816 0.609 6.555 1.00 0.00 S ATOM 0 H CYS A 8 -1.925 4.649 4.470 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.445 3.423 7.029 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.348 2.390 5.965 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.385 1.899 4.585 1.00 0.00 H new ATOM 121 N SER A 9 0.049 2.995 6.427 1.00 0.00 N ATOM 122 CA SER A 9 1.426 2.551 6.145 1.00 0.00 C ATOM 123 C SER A 9 1.748 1.240 6.891 1.00 0.00 C ATOM 124 O SER A 9 2.588 1.202 7.793 1.00 0.00 O ATOM 125 CB SER A 9 2.402 3.703 6.453 1.00 0.00 C ATOM 126 OG SER A 9 2.378 4.064 7.829 1.00 0.00 O ATOM 0 H SER A 9 -0.066 3.513 7.298 1.00 0.00 H new ATOM 0 HA SER A 9 1.537 2.311 5.088 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.413 3.407 6.173 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.144 4.570 5.845 1.00 0.00 H new ATOM 0 HG SER A 9 2.485 3.261 8.380 1.00 0.00 H new ATOM 132 N GLY A 10 1.032 0.164 6.526 1.00 0.00 N ATOM 133 CA GLY A 10 1.314 -1.163 7.067 1.00 0.00 C ATOM 134 C GLY A 10 2.084 -1.768 5.899 1.00 0.00 C ATOM 135 O GLY A 10 1.506 -2.464 5.061 1.00 0.00 O ATOM 0 H GLY A 10 0.259 0.193 5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.907 -1.123 7.981 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.406 -1.719 7.300 1.00 0.00 H new ATOM 139 N SER A 11 3.373 -1.408 5.821 1.00 0.00 N ATOM 140 CA SER A 11 4.258 -1.848 4.721 1.00 0.00 C ATOM 141 C SER A 11 4.205 -3.390 4.616 1.00 0.00 C ATOM 142 O SER A 11 3.366 -3.739 3.816 1.00 0.00 O ATOM 143 CB SER A 11 5.629 -1.176 4.898 1.00 0.00 C ATOM 144 OG SER A 11 5.540 0.204 4.565 1.00 0.00 O ATOM 0 H SER A 11 3.832 -0.810 6.508 1.00 0.00 H new ATOM 0 HA SER A 11 3.934 -1.520 3.733 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.969 -1.289 5.928 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.368 -1.665 4.263 1.00 0.00 H new ATOM 0 HG SER A 11 6.366 0.659 4.831 1.00 0.00 H new ATOM 150 N PRO A 12 4.896 -4.356 5.263 1.00 0.00 N ATOM 151 CA PRO A 12 4.595 -5.798 5.059 1.00 0.00 C ATOM 152 C PRO A 12 3.162 -6.137 5.536 1.00 0.00 C ATOM 153 O PRO A 12 2.859 -6.498 6.672 1.00 0.00 O ATOM 154 CB PRO A 12 5.769 -6.530 5.716 1.00 0.00 C ATOM 155 CG PRO A 12 6.626 -5.442 6.360 1.00 0.00 C ATOM 156 CD PRO A 12 6.318 -4.222 5.501 1.00 0.00 C ATOM 0 HA PRO A 12 4.544 -6.122 4.020 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.418 -7.244 6.461 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.341 -7.094 4.979 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.358 -5.280 7.404 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.686 -5.695 6.338 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.557 -3.292 6.017 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.887 -4.226 4.571 1.00 0.00 H new ATOM 164 N GLN A 13 2.331 -5.932 4.519 1.00 0.00 N ATOM 165 CA GLN A 13 0.871 -5.990 4.510 1.00 0.00 C ATOM 166 C GLN A 13 0.508 -5.508 3.094 1.00 0.00 C ATOM 167 O GLN A 13 -0.047 -6.277 2.309 1.00 0.00 O ATOM 168 CB GLN A 13 0.206 -5.125 5.619 1.00 0.00 C ATOM 169 CG GLN A 13 -0.376 -6.021 6.711 1.00 0.00 C ATOM 170 CD GLN A 13 -1.240 -5.242 7.703 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.426 -5.008 7.473 1.00 0.00 O ATOM 172 NE2 GLN A 13 -0.663 -4.825 8.818 1.00 0.00 N ATOM 0 H GLN A 13 2.695 -5.700 3.595 1.00 0.00 H new ATOM 0 HA GLN A 13 0.501 -6.991 4.731 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.941 -4.446 6.050 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.582 -4.509 5.186 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -0.974 -6.808 6.251 1.00 0.00 H new ATOM 0 HG3 GLN A 13 0.437 -6.511 7.247 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.321 -5.029 8.990 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.203 -4.299 9.506 1.00 0.00 H new ATOM 181 N CYS A 14 0.896 -4.276 2.737 1.00 0.00 N ATOM 182 CA CYS A 14 0.729 -3.789 1.366 1.00 0.00 C ATOM 183 C CYS A 14 2.094 -3.967 0.697 1.00 0.00 C ATOM 184 O CYS A 14 2.227 -4.612 -0.348 1.00 0.00 O ATOM 185 CB CYS A 14 0.487 -2.284 1.169 1.00 0.00 C ATOM 186 SG CYS A 14 1.076 -1.076 2.317 1.00 0.00 S ATOM 0 H CYS A 14 1.324 -3.605 3.375 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.138 -4.331 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.907 -2.024 0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.592 -2.147 1.097 1.00 0.00 H new ATOM 191 N LEU A 15 3.095 -3.319 1.306 1.00 0.00 N ATOM 192 CA LEU A 15 4.445 -3.364 0.802 1.00 0.00 C ATOM 193 C LEU A 15 4.987 -4.801 0.712 1.00 0.00 C ATOM 194 O LEU A 15 5.955 -4.967 -0.016 1.00 0.00 O ATOM 195 CB LEU A 15 5.412 -2.506 1.639 1.00 0.00 C ATOM 196 CG LEU A 15 6.645 -2.045 0.842 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.276 -0.947 -0.168 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.753 -1.555 1.781 1.00 0.00 C ATOM 0 H LEU A 15 2.980 -2.759 2.151 1.00 0.00 H new ATOM 0 HA LEU A 15 4.392 -2.947 -0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.881 -1.632 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.740 -3.078 2.507 1.00 0.00 H new ATOM 0 HG LEU A 15 7.018 -2.906 0.287 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.168 -0.642 -0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.534 -1.331 -0.868 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.864 -0.088 0.362 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.613 -1.235 1.193 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.385 -0.716 2.372 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.050 -2.365 2.447 1.00 0.00 H new ATOM 210 N LYS A 16 4.468 -5.847 1.399 1.00 0.00 N ATOM 211 CA LYS A 16 4.999 -7.215 1.117 1.00 0.00 C ATOM 212 C LYS A 16 4.747 -7.472 -0.409 1.00 0.00 C ATOM 213 O LYS A 16 5.741 -7.455 -1.141 1.00 0.00 O ATOM 214 CB LYS A 16 4.479 -8.236 2.149 1.00 0.00 C ATOM 215 CG LYS A 16 4.942 -9.679 1.877 1.00 0.00 C ATOM 216 CD LYS A 16 4.414 -10.694 2.903 1.00 0.00 C ATOM 217 CE LYS A 16 5.009 -10.516 4.308 1.00 0.00 C ATOM 218 NZ LYS A 16 4.508 -11.557 5.220 1.00 0.00 N ATOM 0 H LYS A 16 3.734 -5.789 2.105 1.00 0.00 H new ATOM 0 HA LYS A 16 6.073 -7.328 1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.813 -7.938 3.143 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.389 -8.209 2.157 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.614 -9.976 0.881 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.032 -9.709 1.875 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.329 -10.606 2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.633 -11.702 2.550 1.00 0.00 H new ATOM 0 HE2 LYS A 16 6.097 -10.563 4.257 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.751 -9.531 4.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.922 -11.420 6.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.472 -11.494 5.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 4.776 -12.494 4.858 1.00 0.00 H new ATOM 231 N PRO A 17 3.519 -7.578 -0.973 1.00 0.00 N ATOM 232 CA PRO A 17 3.341 -7.664 -2.443 1.00 0.00 C ATOM 233 C PRO A 17 3.957 -6.482 -3.253 1.00 0.00 C ATOM 234 O PRO A 17 4.414 -6.706 -4.376 1.00 0.00 O ATOM 235 CB PRO A 17 1.817 -7.786 -2.558 1.00 0.00 C ATOM 236 CG PRO A 17 1.489 -8.675 -1.367 1.00 0.00 C ATOM 237 CD PRO A 17 2.336 -8.068 -0.247 1.00 0.00 C ATOM 0 HA PRO A 17 3.883 -8.497 -2.892 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.323 -6.817 -2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.512 -8.237 -3.502 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.426 -8.654 -1.127 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.753 -9.716 -1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.812 -7.262 0.267 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.601 -8.808 0.508 1.00 0.00 H new ATOM 245 N CYS A 18 3.988 -5.248 -2.710 1.00 0.00 N ATOM 246 CA CYS A 18 4.640 -4.102 -3.378 1.00 0.00 C ATOM 247 C CYS A 18 6.046 -3.852 -2.769 1.00 0.00 C ATOM 248 O CYS A 18 6.413 -2.705 -2.513 1.00 0.00 O ATOM 249 CB CYS A 18 3.771 -2.836 -3.234 1.00 0.00 C ATOM 250 SG CYS A 18 4.635 -1.395 -3.940 1.00 0.00 S ATOM 0 H CYS A 18 3.568 -5.019 -1.809 1.00 0.00 H new ATOM 0 HA CYS A 18 4.752 -4.335 -4.437 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.817 -2.981 -3.741 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.549 -2.656 -2.182 1.00 0.00 H new ATOM 255 N LYS A 19 6.873 -4.892 -2.541 1.00 0.00 N ATOM 256 CA LYS A 19 8.274 -4.683 -2.041 1.00 0.00 C ATOM 257 C LYS A 19 9.173 -4.367 -3.270 1.00 0.00 C ATOM 258 O LYS A 19 10.218 -4.956 -3.556 1.00 0.00 O ATOM 259 CB LYS A 19 8.752 -5.901 -1.209 1.00 0.00 C ATOM 260 CG LYS A 19 8.997 -5.536 0.268 1.00 0.00 C ATOM 261 CD LYS A 19 9.099 -6.764 1.183 1.00 0.00 C ATOM 262 CE LYS A 19 8.849 -6.383 2.649 1.00 0.00 C ATOM 263 NZ LYS A 19 9.003 -7.554 3.527 1.00 0.00 N ATOM 0 H LYS A 19 6.617 -5.868 -2.687 1.00 0.00 H new ATOM 0 HA LYS A 19 8.328 -3.838 -1.354 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.006 -6.694 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.671 -6.296 -1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.917 -4.956 0.345 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.186 -4.896 0.617 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.374 -7.515 0.871 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.087 -7.214 1.084 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.547 -5.602 2.951 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.845 -5.972 2.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.830 -7.274 4.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.320 -8.288 3.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.969 -7.930 3.439 1.00 0.00 H new ATOM 276 N ASP A 20 8.667 -3.349 -3.952 1.00 0.00 N ATOM 277 CA ASP A 20 9.170 -2.832 -5.225 1.00 0.00 C ATOM 278 C ASP A 20 9.161 -1.282 -5.309 1.00 0.00 C ATOM 279 O ASP A 20 9.931 -0.749 -6.110 1.00 0.00 O ATOM 280 CB ASP A 20 8.194 -3.416 -6.281 1.00 0.00 C ATOM 281 CG ASP A 20 8.553 -4.846 -6.695 1.00 0.00 C ATOM 282 OD1 ASP A 20 9.437 -5.114 -7.508 1.00 0.00 O ATOM 283 OD2 ASP A 20 7.779 -5.778 -6.056 1.00 0.00 O ATOM 0 H ASP A 20 7.853 -2.833 -3.619 1.00 0.00 H new ATOM 0 HA ASP A 20 10.212 -3.118 -5.369 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.181 -3.403 -5.879 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.195 -2.776 -7.163 1.00 0.00 H new ATOM 289 N ALA A 21 8.327 -0.545 -4.540 1.00 0.00 N ATOM 290 CA ALA A 21 8.273 0.922 -4.652 1.00 0.00 C ATOM 291 C ALA A 21 8.822 1.614 -3.387 1.00 0.00 C ATOM 292 O ALA A 21 10.037 1.808 -3.302 1.00 0.00 O ATOM 293 CB ALA A 21 6.840 1.300 -5.046 1.00 0.00 C ATOM 0 H ALA A 21 7.692 -0.940 -3.846 1.00 0.00 H new ATOM 0 HA ALA A 21 8.936 1.291 -5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.762 2.383 -5.139 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.590 0.835 -6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.148 0.950 -4.280 1.00 0.00 H new ATOM 299 N GLY A 22 7.973 2.010 -2.430 1.00 0.00 N ATOM 300 CA GLY A 22 8.447 2.710 -1.224 1.00 0.00 C ATOM 301 C GLY A 22 7.790 2.193 0.052 1.00 0.00 C ATOM 302 O GLY A 22 8.313 1.294 0.710 1.00 0.00 O ATOM 0 H GLY A 22 6.965 1.861 -2.464 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.528 2.596 -1.143 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.246 3.777 -1.325 1.00 0.00 H new ATOM 306 N MET A 23 6.654 2.803 0.400 1.00 0.00 N ATOM 307 CA MET A 23 5.910 2.458 1.628 1.00 0.00 C ATOM 308 C MET A 23 4.403 2.707 1.439 1.00 0.00 C ATOM 309 O MET A 23 3.626 1.749 1.474 1.00 0.00 O ATOM 310 CB MET A 23 6.424 3.241 2.864 1.00 0.00 C ATOM 311 CG MET A 23 7.808 2.819 3.369 1.00 0.00 C ATOM 312 SD MET A 23 8.172 3.699 4.900 1.00 0.00 S ATOM 313 CE MET A 23 9.793 3.007 5.277 1.00 0.00 C ATOM 0 H MET A 23 6.222 3.544 -0.152 1.00 0.00 H new ATOM 0 HA MET A 23 6.079 1.397 1.813 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.452 4.302 2.617 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.706 3.122 3.675 1.00 0.00 H new ATOM 0 HG2 MET A 23 7.834 1.743 3.539 1.00 0.00 H new ATOM 0 HG3 MET A 23 8.566 3.042 2.618 1.00 0.00 H new ATOM 0 HE1 MET A 23 10.170 3.445 6.201 1.00 0.00 H new ATOM 0 HE2 MET A 23 9.709 1.927 5.395 1.00 0.00 H new ATOM 0 HE3 MET A 23 10.482 3.230 4.463 1.00 0.00 H new ATOM 323 N ARG A 24 3.987 3.967 1.241 1.00 0.00 N ATOM 324 CA ARG A 24 2.548 4.283 1.158 1.00 0.00 C ATOM 325 C ARG A 24 2.146 5.476 0.243 1.00 0.00 C ATOM 326 O ARG A 24 2.906 6.264 -0.323 1.00 0.00 O ATOM 327 CB ARG A 24 2.139 4.607 2.631 1.00 0.00 C ATOM 328 CG ARG A 24 0.643 4.493 3.012 1.00 0.00 C ATOM 329 CD ARG A 24 -0.267 5.738 2.943 1.00 0.00 C ATOM 330 NE ARG A 24 0.254 6.855 3.755 1.00 0.00 N ATOM 331 CZ ARG A 24 -0.150 8.122 3.601 1.00 0.00 C ATOM 332 NH1 ARG A 24 -1.057 8.489 2.702 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.376 9.050 4.378 1.00 0.00 N ATOM 0 H ARG A 24 4.608 4.769 1.137 1.00 0.00 H new ATOM 0 HA ARG A 24 2.040 3.435 0.699 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.702 3.944 3.287 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.463 5.624 2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.201 3.732 2.368 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.596 4.113 4.033 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.363 6.059 1.906 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.267 5.475 3.289 1.00 0.00 H new ATOM 0 HE ARG A 24 0.955 6.652 4.467 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.479 7.791 2.089 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.331 9.468 2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.074 8.795 5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.085 10.023 4.280 1.00 0.00 H new ATOM 346 N PHE A 25 0.833 5.458 0.114 1.00 0.00 N ATOM 347 CA PHE A 25 -0.039 6.491 -0.491 1.00 0.00 C ATOM 348 C PHE A 25 -1.535 6.038 -0.323 1.00 0.00 C ATOM 349 O PHE A 25 -2.391 6.904 -0.130 1.00 0.00 O ATOM 350 CB PHE A 25 0.236 6.844 -1.946 1.00 0.00 C ATOM 351 CG PHE A 25 -0.174 8.265 -2.326 1.00 0.00 C ATOM 352 CD1 PHE A 25 0.680 9.315 -2.074 1.00 0.00 C ATOM 353 CD2 PHE A 25 -1.384 8.504 -2.937 1.00 0.00 C ATOM 354 CE1 PHE A 25 0.322 10.594 -2.423 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.741 9.784 -3.283 1.00 0.00 C ATOM 356 CZ PHE A 25 -0.889 10.827 -3.026 1.00 0.00 C ATOM 0 H PHE A 25 0.289 4.664 0.451 1.00 0.00 H new ATOM 0 HA PHE A 25 0.184 7.412 0.047 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.300 6.718 -2.145 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.294 6.140 -2.587 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.634 9.132 -1.601 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -2.054 7.683 -3.145 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.993 11.416 -2.223 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.693 9.969 -3.758 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.171 11.833 -3.298 1.00 0.00 H new ATOM 366 N GLY A 26 -1.874 4.726 -0.379 1.00 0.00 N ATOM 367 CA GLY A 26 -3.275 4.287 -0.199 1.00 0.00 C ATOM 368 C GLY A 26 -3.466 2.765 0.014 1.00 0.00 C ATOM 369 O GLY A 26 -3.035 1.954 -0.806 1.00 0.00 O ATOM 0 H GLY A 26 -1.210 3.970 -0.544 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.697 4.813 0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.849 4.590 -1.074 1.00 0.00 H new ATOM 373 N LYS A 27 -4.154 2.432 1.120 1.00 0.00 N ATOM 374 CA LYS A 27 -4.526 1.050 1.560 1.00 0.00 C ATOM 375 C LYS A 27 -3.348 0.083 1.818 1.00 0.00 C ATOM 376 O LYS A 27 -2.273 0.170 1.236 1.00 0.00 O ATOM 377 CB LYS A 27 -5.575 0.347 0.661 1.00 0.00 C ATOM 378 CG LYS A 27 -6.813 -0.275 1.356 1.00 0.00 C ATOM 379 CD LYS A 27 -6.565 -1.185 2.577 1.00 0.00 C ATOM 380 CE LYS A 27 -7.859 -1.758 3.166 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.566 -2.618 4.326 1.00 0.00 N ATOM 0 H LYS A 27 -4.488 3.143 1.771 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.982 1.263 2.527 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.930 1.072 -0.072 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.068 -0.443 0.108 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.466 0.539 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.361 -0.853 0.612 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.910 -2.006 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.041 -0.618 3.346 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.519 -0.944 3.467 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.388 -2.332 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.455 -2.997 4.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.954 -3.405 4.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.082 -2.060 5.058 1.00 0.00 H new ATOM 394 N CYS A 28 -3.619 -0.870 2.707 1.00 0.00 N ATOM 395 CA CYS A 28 -2.691 -1.943 3.072 1.00 0.00 C ATOM 396 C CYS A 28 -3.500 -3.260 3.095 1.00 0.00 C ATOM 397 O CYS A 28 -4.090 -3.592 4.125 1.00 0.00 O ATOM 398 CB CYS A 28 -2.033 -1.586 4.416 1.00 0.00 C ATOM 399 SG CYS A 28 -3.320 -1.074 5.589 1.00 0.00 S ATOM 0 H CYS A 28 -4.508 -0.921 3.205 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.877 -2.069 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.487 -2.445 4.807 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.308 -0.783 4.279 1.00 0.00 H new ATOM 404 N MET A 29 -3.540 -3.989 1.955 1.00 0.00 N ATOM 405 CA MET A 29 -4.264 -5.299 1.822 1.00 0.00 C ATOM 406 C MET A 29 -5.688 -5.071 1.269 1.00 0.00 C ATOM 407 O MET A 29 -6.455 -4.252 1.772 1.00 0.00 O ATOM 408 CB MET A 29 -4.261 -6.228 3.052 1.00 0.00 C ATOM 409 CG MET A 29 -2.827 -6.614 3.427 1.00 0.00 C ATOM 410 SD MET A 29 -2.842 -7.706 4.863 1.00 0.00 S ATOM 411 CE MET A 29 -3.180 -9.304 4.099 1.00 0.00 C ATOM 0 H MET A 29 -3.075 -3.696 1.096 1.00 0.00 H new ATOM 0 HA MET A 29 -3.669 -5.865 1.105 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.742 -5.729 3.893 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.842 -7.125 2.839 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.343 -7.111 2.586 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.245 -5.719 3.646 1.00 0.00 H new ATOM 0 HE1 MET A 29 -3.358 -10.048 4.875 1.00 0.00 H new ATOM 0 HE2 MET A 29 -4.062 -9.224 3.464 1.00 0.00 H new ATOM 0 HE3 MET A 29 -2.324 -9.607 3.496 1.00 0.00 H new ATOM 421 N ASN A 30 -6.011 -5.860 0.228 1.00 0.00 N ATOM 422 CA ASN A 30 -7.236 -5.701 -0.620 1.00 0.00 C ATOM 423 C ASN A 30 -6.552 -4.935 -1.775 1.00 0.00 C ATOM 424 O ASN A 30 -6.385 -5.427 -2.892 1.00 0.00 O ATOM 425 CB ASN A 30 -8.535 -4.979 -0.142 1.00 0.00 C ATOM 426 CG ASN A 30 -9.145 -5.540 1.149 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.167 -4.885 2.189 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.673 -6.753 1.100 1.00 0.00 N ATOM 0 H ASN A 30 -5.426 -6.643 -0.063 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.721 -6.667 -0.761 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.313 -3.922 0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.280 -5.039 -0.935 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.105 -7.155 1.932 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.648 -7.285 0.230 1.00 0.00 H new ATOM 435 N ARG A 31 -6.169 -3.705 -1.419 1.00 0.00 N ATOM 436 CA ARG A 31 -5.320 -2.856 -2.222 1.00 0.00 C ATOM 437 C ARG A 31 -4.020 -2.921 -1.404 1.00 0.00 C ATOM 438 O ARG A 31 -3.900 -2.436 -0.279 1.00 0.00 O ATOM 439 CB ARG A 31 -5.904 -1.443 -2.325 1.00 0.00 C ATOM 440 CG ARG A 31 -4.972 -0.239 -2.589 1.00 0.00 C ATOM 441 CD ARG A 31 -3.947 -0.426 -3.720 1.00 0.00 C ATOM 442 NE ARG A 31 -4.513 -0.390 -5.079 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.741 -0.422 -6.176 1.00 0.00 C ATOM 444 NH1 ARG A 31 -2.416 -0.502 -6.124 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.318 -0.364 -7.361 1.00 0.00 N ATOM 0 H ARG A 31 -6.454 -3.273 -0.540 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.194 -3.154 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.649 -1.457 -3.121 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.436 -1.243 -1.395 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.588 0.630 -2.821 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.433 -0.011 -1.669 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.189 0.353 -3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.440 -1.381 -3.578 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.526 -0.339 -5.190 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.943 -0.542 -5.221 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.872 -0.523 -6.987 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.333 -0.296 -7.431 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.749 -0.387 -8.207 1.00 0.00 H new ATOM 458 N LYS A 32 -3.015 -3.397 -2.098 1.00 0.00 N ATOM 459 CA LYS A 32 -1.641 -3.542 -1.574 1.00 0.00 C ATOM 460 C LYS A 32 -1.154 -2.215 -2.161 1.00 0.00 C ATOM 461 O LYS A 32 -1.232 -1.926 -3.359 1.00 0.00 O ATOM 462 CB LYS A 32 -0.930 -4.827 -2.033 1.00 0.00 C ATOM 463 CG LYS A 32 -1.788 -6.094 -1.814 1.00 0.00 C ATOM 464 CD LYS A 32 -1.496 -6.791 -0.482 1.00 0.00 C ATOM 465 CE LYS A 32 -2.240 -8.131 -0.394 1.00 0.00 C ATOM 466 NZ LYS A 32 -1.781 -8.921 0.759 1.00 0.00 N ATOM 0 H LYS A 32 -3.111 -3.706 -3.065 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.486 -3.676 -0.503 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.680 -4.741 -3.090 1.00 0.00 H new ATOM 0 HB3 LYS A 32 0.010 -4.931 -1.490 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.843 -5.823 -1.852 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.609 -6.793 -2.631 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.424 -6.958 -0.381 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.798 -6.147 0.344 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.312 -7.950 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.083 -8.698 -1.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.376 -9.819 0.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.056 -8.387 1.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.586 -9.116 1.388 1.00 0.00 H new ATOM 479 N CYS A 33 -0.599 -1.455 -1.229 1.00 0.00 N ATOM 480 CA CYS A 33 -0.430 -0.009 -1.329 1.00 0.00 C ATOM 481 C CYS A 33 -0.184 0.590 -2.706 1.00 0.00 C ATOM 482 O CYS A 33 0.420 0.024 -3.621 1.00 0.00 O ATOM 483 CB CYS A 33 0.738 0.486 -0.399 1.00 0.00 C ATOM 484 SG CYS A 33 0.334 0.537 1.381 1.00 0.00 S ATOM 0 H CYS A 33 -0.242 -1.838 -0.354 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.415 0.344 -1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.599 -0.167 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.038 1.484 -0.717 1.00 0.00 H new ATOM 489 N HIS A 34 -0.591 1.861 -2.736 1.00 0.00 N ATOM 490 CA HIS A 34 -0.316 2.727 -3.894 1.00 0.00 C ATOM 491 C HIS A 34 0.941 3.284 -3.198 1.00 0.00 C ATOM 492 O HIS A 34 0.925 4.238 -2.433 1.00 0.00 O ATOM 493 CB HIS A 34 -1.390 3.812 -4.150 1.00 0.00 C ATOM 494 CG HIS A 34 -2.784 3.329 -4.539 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.784 3.031 -3.617 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.292 3.293 -5.849 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.825 2.810 -4.486 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.632 2.957 -5.834 1.00 0.00 N ATOM 0 H HIS A 34 -1.107 2.314 -1.982 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.256 2.287 -4.890 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.481 4.418 -3.249 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -1.026 4.469 -4.940 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.753 2.989 -2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.717 3.499 -6.740 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.794 2.521 -4.107 1.00 0.00 H new ATOM 506 N CYS A 35 2.046 2.571 -3.419 1.00 0.00 N ATOM 507 CA CYS A 35 3.277 2.790 -2.661 1.00 0.00 C ATOM 508 C CYS A 35 4.114 3.814 -3.432 1.00 0.00 C ATOM 509 O CYS A 35 4.949 3.489 -4.273 1.00 0.00 O ATOM 510 CB CYS A 35 3.829 1.349 -2.456 1.00 0.00 C ATOM 511 SG CYS A 35 3.561 0.309 -3.933 1.00 0.00 S ATOM 0 H CYS A 35 2.113 1.834 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 35 3.211 3.242 -1.671 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.895 1.396 -2.232 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.342 0.891 -1.595 1.00 0.00 H new ATOM 516 N THR A 36 3.781 5.089 -3.162 1.00 0.00 N ATOM 517 CA THR A 36 4.431 6.226 -3.860 1.00 0.00 C ATOM 518 C THR A 36 4.754 7.357 -2.848 1.00 0.00 C ATOM 519 O THR A 36 4.057 8.376 -2.847 1.00 0.00 O ATOM 520 CB THR A 36 3.518 6.725 -5.017 1.00 0.00 C ATOM 521 OG1 THR A 36 2.260 7.160 -4.508 1.00 0.00 O ATOM 522 CG2 THR A 36 3.240 5.658 -6.083 1.00 0.00 C ATOM 0 H THR A 36 3.077 5.361 -2.476 1.00 0.00 H new ATOM 0 HA THR A 36 5.374 5.899 -4.298 1.00 0.00 H new ATOM 0 HB THR A 36 4.067 7.543 -5.484 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.405 7.819 -3.797 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.598 6.076 -6.858 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.181 5.334 -6.528 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.744 4.804 -5.622 1.00 0.00 H new ATOM 530 N PRO A 37 5.815 7.279 -2.016 1.00 0.00 N ATOM 531 CA PRO A 37 6.077 8.318 -0.998 1.00 0.00 C ATOM 532 C PRO A 37 7.128 9.340 -1.468 1.00 0.00 C ATOM 533 O PRO A 37 8.267 9.002 -1.791 1.00 0.00 O ATOM 534 CB PRO A 37 6.528 7.485 0.218 1.00 0.00 C ATOM 535 CG PRO A 37 6.190 6.047 -0.170 1.00 0.00 C ATOM 536 CD PRO A 37 6.465 6.013 -1.662 1.00 0.00 C ATOM 0 HA PRO A 37 5.214 8.945 -0.776 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.594 7.606 0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.004 7.787 1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 37 6.808 5.329 0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.151 5.804 0.053 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.529 6.000 -1.899 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.018 5.152 -2.158 1.00 0.00 H new HETATM 544 N NH2 A 38 6.760 10.610 -1.516 1.00 0.00 N TER 547 NH2 A 38