USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0177 K(o=-0.018,f=-1.4) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 47:sc= 0.345 USER MOD Single : A 11 SER OG : rot 180:sc= -0.616 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 -138:sc= 0 (180deg=-0.00568) USER MOD Single : A 27 LYS NZ :NH3+ 172:sc= 0.161 (180deg=0.144) USER MOD Single : A 29 MET CE :methyl 159:sc= 0 (180deg=-0.0932) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.568 F(o=-1.1,f=-0.57) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HE2:sc= -0.166 K(o=-0.17,f=-1) USER MOD Single : A 36 THR OG1 : rot 52:sc= 0.556 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.081 -3.546 -7.320 1.00 0.00 N ATOM 2 CA GLY A 1 -12.171 -2.448 -6.344 1.00 0.00 C ATOM 3 C GLY A 1 -11.008 -2.507 -5.352 1.00 0.00 C ATOM 4 O GLY A 1 -11.063 -3.248 -4.368 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.880 -3.487 -7.983 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.187 -3.470 -7.846 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.112 -4.458 -6.821 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.162 -1.491 -6.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.117 -2.510 -5.806 1.00 0.00 H new ATOM 9 N VAL A 2 -9.963 -1.719 -5.619 1.00 0.00 N ATOM 10 CA VAL A 2 -8.774 -1.665 -4.728 1.00 0.00 C ATOM 11 C VAL A 2 -8.436 -0.203 -4.354 1.00 0.00 C ATOM 12 O VAL A 2 -7.360 0.324 -4.647 1.00 0.00 O ATOM 13 CB VAL A 2 -7.565 -2.387 -5.378 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.723 -3.914 -5.317 1.00 0.00 C ATOM 15 CG2 VAL A 2 -7.255 -1.969 -6.828 1.00 0.00 C ATOM 0 H VAL A 2 -9.904 -1.110 -6.435 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.010 -2.193 -3.804 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.715 -2.066 -4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.858 -4.388 -5.781 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.796 -4.231 -4.277 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.627 -4.208 -5.850 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.394 -2.530 -7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.118 -2.179 -7.460 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.033 -0.902 -6.860 1.00 0.00 H new ATOM 25 N GLU A 3 -9.424 0.463 -3.763 1.00 0.00 N ATOM 26 CA GLU A 3 -9.250 1.864 -3.310 1.00 0.00 C ATOM 27 C GLU A 3 -9.981 2.049 -1.972 1.00 0.00 C ATOM 28 O GLU A 3 -11.021 2.714 -1.922 1.00 0.00 O ATOM 29 CB GLU A 3 -9.733 2.869 -4.382 1.00 0.00 C ATOM 30 CG GLU A 3 -8.886 2.887 -5.665 1.00 0.00 C ATOM 31 CD GLU A 3 -9.324 3.991 -6.621 1.00 0.00 C ATOM 32 OE1 GLU A 3 -10.158 3.826 -7.511 1.00 0.00 O ATOM 33 OE2 GLU A 3 -8.680 5.175 -6.371 1.00 0.00 O ATOM 0 H GLU A 3 -10.348 0.072 -3.582 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.190 2.069 -3.161 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.764 2.633 -4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.736 3.869 -3.949 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.837 3.027 -5.405 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.964 1.922 -6.165 1.00 0.00 H new ATOM 41 N ILE A 4 -9.500 1.407 -0.903 1.00 0.00 N ATOM 42 CA ILE A 4 -10.167 1.583 0.427 1.00 0.00 C ATOM 43 C ILE A 4 -9.225 2.502 1.259 1.00 0.00 C ATOM 44 O ILE A 4 -9.070 2.360 2.475 1.00 0.00 O ATOM 45 CB ILE A 4 -10.380 0.192 1.097 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.741 -0.983 0.146 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.417 0.290 2.233 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.120 -0.909 -0.523 1.00 0.00 C ATOM 0 H ILE A 4 -8.691 0.785 -0.908 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.155 2.037 0.344 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.395 -0.064 1.488 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.983 -1.038 -0.635 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.683 -1.913 0.712 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.552 -0.691 2.688 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.065 0.995 2.987 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.368 0.636 1.829 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.261 -1.780 -1.163 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.895 -0.891 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.184 -0.003 -1.125 1.00 0.00 H new ATOM 60 N ASN A 5 -8.618 3.464 0.570 1.00 0.00 N ATOM 61 CA ASN A 5 -7.496 4.219 1.098 1.00 0.00 C ATOM 62 C ASN A 5 -7.731 5.598 1.733 1.00 0.00 C ATOM 63 O ASN A 5 -8.203 6.548 1.104 1.00 0.00 O ATOM 64 CB ASN A 5 -6.560 4.244 -0.135 1.00 0.00 C ATOM 65 CG ASN A 5 -6.946 5.158 -1.314 1.00 0.00 C ATOM 66 OD1 ASN A 5 -7.869 4.874 -2.076 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.233 6.259 -1.488 1.00 0.00 N ATOM 0 H ASN A 5 -8.894 3.739 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.108 3.744 1.999 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.567 4.538 0.205 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.479 3.225 -0.514 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.445 6.887 -2.263 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.471 6.480 -0.847 1.00 0.00 H new ATOM 74 N VAL A 6 -7.421 5.643 3.030 1.00 0.00 N ATOM 75 CA VAL A 6 -7.441 6.894 3.814 1.00 0.00 C ATOM 76 C VAL A 6 -6.175 6.847 4.705 1.00 0.00 C ATOM 77 O VAL A 6 -6.239 6.958 5.931 1.00 0.00 O ATOM 78 CB VAL A 6 -8.767 7.122 4.595 1.00 0.00 C ATOM 79 CG1 VAL A 6 -9.924 7.505 3.657 1.00 0.00 C ATOM 80 CG2 VAL A 6 -9.200 5.939 5.482 1.00 0.00 C ATOM 0 H VAL A 6 -7.149 4.822 3.570 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.415 7.767 3.162 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.541 7.952 5.264 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.832 7.655 4.241 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.675 8.426 3.130 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.086 6.705 2.934 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -10.133 6.186 5.988 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -9.346 5.054 4.862 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.427 5.738 6.224 1.00 0.00 H new ATOM 90 N LYS A 7 -5.018 6.683 4.042 1.00 0.00 N ATOM 91 CA LYS A 7 -3.686 6.580 4.694 1.00 0.00 C ATOM 92 C LYS A 7 -3.600 5.217 5.412 1.00 0.00 C ATOM 93 O LYS A 7 -4.243 5.015 6.445 1.00 0.00 O ATOM 94 CB LYS A 7 -3.362 7.766 5.631 1.00 0.00 C ATOM 95 CG LYS A 7 -3.636 9.118 4.952 1.00 0.00 C ATOM 96 CD LYS A 7 -3.068 10.303 5.744 1.00 0.00 C ATOM 97 CE LYS A 7 -3.348 11.636 5.040 1.00 0.00 C ATOM 98 NZ LYS A 7 -2.793 12.759 5.813 1.00 0.00 N ATOM 0 H LYS A 7 -4.973 6.616 3.025 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.918 6.637 3.923 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.960 7.687 6.539 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.316 7.716 5.933 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -3.202 9.113 3.952 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.711 9.248 4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.506 10.318 6.742 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.993 10.176 5.870 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.911 11.624 4.041 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.423 11.769 4.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.993 13.652 5.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.229 12.780 6.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.764 12.639 5.909 1.00 0.00 H new ATOM 111 N CYS A 8 -2.821 4.272 4.866 1.00 0.00 N ATOM 112 CA CYS A 8 -2.762 2.911 5.444 1.00 0.00 C ATOM 113 C CYS A 8 -1.374 2.338 5.134 1.00 0.00 C ATOM 114 O CYS A 8 -1.187 1.638 4.136 1.00 0.00 O ATOM 115 CB CYS A 8 -3.921 2.158 4.757 1.00 0.00 C ATOM 116 SG CYS A 8 -4.303 0.472 5.320 1.00 0.00 S ATOM 0 H CYS A 8 -2.234 4.414 4.044 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.881 2.850 6.526 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.823 2.759 4.871 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.702 2.111 3.690 1.00 0.00 H new ATOM 121 N SER A 9 -0.386 2.675 5.974 1.00 0.00 N ATOM 122 CA SER A 9 0.995 2.197 5.759 1.00 0.00 C ATOM 123 C SER A 9 1.301 0.997 6.678 1.00 0.00 C ATOM 124 O SER A 9 2.040 1.110 7.660 1.00 0.00 O ATOM 125 CB SER A 9 1.993 3.363 5.937 1.00 0.00 C ATOM 126 OG SER A 9 1.953 3.896 7.257 1.00 0.00 O ATOM 0 H SER A 9 -0.509 3.266 6.796 1.00 0.00 H new ATOM 0 HA SER A 9 1.103 1.838 4.735 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.002 3.015 5.716 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.763 4.151 5.220 1.00 0.00 H new ATOM 0 HG SER A 9 1.981 3.163 7.907 1.00 0.00 H new ATOM 132 N GLY A 10 0.682 -0.152 6.374 1.00 0.00 N ATOM 133 CA GLY A 10 0.962 -1.388 7.104 1.00 0.00 C ATOM 134 C GLY A 10 1.884 -2.106 6.124 1.00 0.00 C ATOM 135 O GLY A 10 1.417 -2.929 5.338 1.00 0.00 O ATOM 0 H GLY A 10 -0.011 -0.248 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.446 -1.200 8.062 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.056 -1.958 7.311 1.00 0.00 H new ATOM 139 N SER A 11 3.161 -1.702 6.147 1.00 0.00 N ATOM 140 CA SER A 11 4.210 -2.215 5.231 1.00 0.00 C ATOM 141 C SER A 11 4.104 -3.745 5.000 1.00 0.00 C ATOM 142 O SER A 11 3.344 -3.981 4.089 1.00 0.00 O ATOM 143 CB SER A 11 5.561 -1.647 5.705 1.00 0.00 C ATOM 144 OG SER A 11 5.779 -1.851 7.099 1.00 0.00 O ATOM 0 H SER A 11 3.507 -1.004 6.805 1.00 0.00 H new ATOM 0 HA SER A 11 4.076 -1.857 4.210 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.367 -2.117 5.142 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.600 -0.580 5.487 1.00 0.00 H new ATOM 0 HG SER A 11 6.648 -1.476 7.352 1.00 0.00 H new ATOM 150 N PRO A 12 4.684 -4.810 5.599 1.00 0.00 N ATOM 151 CA PRO A 12 4.318 -6.202 5.211 1.00 0.00 C ATOM 152 C PRO A 12 2.817 -6.499 5.460 1.00 0.00 C ATOM 153 O PRO A 12 2.354 -6.916 6.521 1.00 0.00 O ATOM 154 CB PRO A 12 5.357 -7.077 5.921 1.00 0.00 C ATOM 155 CG PRO A 12 6.261 -6.114 6.685 1.00 0.00 C ATOM 156 CD PRO A 12 6.105 -4.818 5.899 1.00 0.00 C ATOM 0 HA PRO A 12 4.372 -6.409 4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.876 -7.783 6.599 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.930 -7.664 5.203 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.947 -5.999 7.722 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.296 -6.456 6.702 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.402 -3.948 6.485 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.712 -4.815 4.994 1.00 0.00 H new ATOM 164 N GLN A 13 2.129 -6.194 4.357 1.00 0.00 N ATOM 165 CA GLN A 13 0.674 -6.191 4.160 1.00 0.00 C ATOM 166 C GLN A 13 0.425 -5.423 2.839 1.00 0.00 C ATOM 167 O GLN A 13 -0.227 -5.926 1.922 1.00 0.00 O ATOM 168 CB GLN A 13 -0.137 -5.535 5.316 1.00 0.00 C ATOM 169 CG GLN A 13 -0.824 -6.605 6.166 1.00 0.00 C ATOM 170 CD GLN A 13 -1.756 -6.002 7.218 1.00 0.00 C ATOM 171 OE1 GLN A 13 -1.334 -5.647 8.319 1.00 0.00 O ATOM 172 NE2 GLN A 13 -3.032 -5.874 6.900 1.00 0.00 N ATOM 0 H GLN A 13 2.616 -5.919 3.504 1.00 0.00 H new ATOM 0 HA GLN A 13 0.325 -7.223 4.134 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.528 -4.938 5.941 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.883 -4.856 4.904 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.394 -7.270 5.517 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.067 -7.214 6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.362 -6.174 5.983 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.687 -5.475 7.572 1.00 0.00 H new ATOM 181 N CYS A 14 1.006 -4.226 2.731 1.00 0.00 N ATOM 182 CA CYS A 14 0.977 -3.428 1.510 1.00 0.00 C ATOM 183 C CYS A 14 2.336 -3.671 0.815 1.00 0.00 C ATOM 184 O CYS A 14 2.419 -4.094 -0.340 1.00 0.00 O ATOM 185 CB CYS A 14 1.079 -1.909 1.762 1.00 0.00 C ATOM 186 SG CYS A 14 -0.289 -0.878 1.969 1.00 0.00 S ATOM 0 H CYS A 14 1.513 -3.782 3.497 1.00 0.00 H new ATOM 0 HA CYS A 14 0.059 -3.694 0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.691 -1.788 2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.648 -1.498 0.928 1.00 0.00 H new ATOM 191 N LEU A 15 3.394 -3.360 1.577 1.00 0.00 N ATOM 192 CA LEU A 15 4.753 -3.430 1.124 1.00 0.00 C ATOM 193 C LEU A 15 5.227 -4.857 0.883 1.00 0.00 C ATOM 194 O LEU A 15 6.102 -4.970 0.034 1.00 0.00 O ATOM 195 CB LEU A 15 5.710 -2.763 2.140 1.00 0.00 C ATOM 196 CG LEU A 15 7.110 -2.424 1.583 1.00 0.00 C ATOM 197 CD1 LEU A 15 7.052 -1.332 0.512 1.00 0.00 C ATOM 198 CD2 LEU A 15 8.049 -1.988 2.715 1.00 0.00 C ATOM 0 H LEU A 15 3.306 -3.048 2.544 1.00 0.00 H new ATOM 0 HA LEU A 15 4.774 -2.897 0.174 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.248 -1.846 2.506 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.826 -3.425 2.998 1.00 0.00 H new ATOM 0 HG LEU A 15 7.497 -3.331 1.118 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.059 -1.125 0.148 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.428 -1.668 -0.317 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.628 -0.424 0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.031 -1.753 2.303 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.641 -1.105 3.206 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.144 -2.796 3.441 1.00 0.00 H new ATOM 210 N LYS A 16 4.782 -5.942 1.563 1.00 0.00 N ATOM 211 CA LYS A 16 5.292 -7.281 1.133 1.00 0.00 C ATOM 212 C LYS A 16 4.888 -7.454 -0.372 1.00 0.00 C ATOM 213 O LYS A 16 5.796 -7.525 -1.206 1.00 0.00 O ATOM 214 CB LYS A 16 4.900 -8.380 2.142 1.00 0.00 C ATOM 215 CG LYS A 16 5.259 -9.802 1.682 1.00 0.00 C ATOM 216 CD LYS A 16 4.919 -10.847 2.753 1.00 0.00 C ATOM 217 CE LYS A 16 5.278 -12.266 2.295 1.00 0.00 C ATOM 218 NZ LYS A 16 4.943 -13.249 3.338 1.00 0.00 N ATOM 0 H LYS A 16 4.128 -5.935 2.346 1.00 0.00 H new ATOM 0 HA LYS A 16 6.378 -7.373 1.156 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.394 -8.180 3.093 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.827 -8.327 2.324 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.721 -10.034 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.323 -9.852 1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.457 -10.614 3.672 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.855 -10.798 2.985 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.740 -12.504 1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 16 6.342 -12.321 2.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 5.193 -14.203 3.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.475 -13.031 4.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.923 -13.209 3.539 1.00 0.00 H new ATOM 231 N PRO A 17 3.601 -7.389 -0.772 1.00 0.00 N ATOM 232 CA PRO A 17 3.200 -7.391 -2.198 1.00 0.00 C ATOM 233 C PRO A 17 3.937 -6.327 -3.072 1.00 0.00 C ATOM 234 O PRO A 17 4.367 -6.647 -4.181 1.00 0.00 O ATOM 235 CB PRO A 17 1.690 -7.130 -2.071 1.00 0.00 C ATOM 236 CG PRO A 17 1.304 -7.787 -0.752 1.00 0.00 C ATOM 237 CD PRO A 17 2.483 -7.552 0.161 1.00 0.00 C ATOM 0 HA PRO A 17 3.458 -8.311 -2.722 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.470 -6.062 -2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.140 -7.562 -2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.394 -7.347 -0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.112 -8.852 -0.883 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.343 -6.666 0.780 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.642 -8.392 0.838 1.00 0.00 H new ATOM 245 N CYS A 18 4.079 -5.077 -2.585 1.00 0.00 N ATOM 246 CA CYS A 18 4.824 -4.018 -3.295 1.00 0.00 C ATOM 247 C CYS A 18 6.239 -3.841 -2.688 1.00 0.00 C ATOM 248 O CYS A 18 6.653 -2.723 -2.369 1.00 0.00 O ATOM 249 CB CYS A 18 4.067 -2.681 -3.205 1.00 0.00 C ATOM 250 SG CYS A 18 5.041 -1.382 -4.029 1.00 0.00 S ATOM 0 H CYS A 18 3.683 -4.775 -1.695 1.00 0.00 H new ATOM 0 HA CYS A 18 4.918 -4.316 -4.339 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.088 -2.772 -3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.895 -2.416 -2.162 1.00 0.00 H new ATOM 255 N LYS A 19 7.009 -4.926 -2.524 1.00 0.00 N ATOM 256 CA LYS A 19 8.427 -4.811 -2.049 1.00 0.00 C ATOM 257 C LYS A 19 9.295 -4.504 -3.306 1.00 0.00 C ATOM 258 O LYS A 19 10.295 -5.146 -3.636 1.00 0.00 O ATOM 259 CB LYS A 19 8.861 -6.090 -1.285 1.00 0.00 C ATOM 260 CG LYS A 19 9.154 -5.812 0.199 1.00 0.00 C ATOM 261 CD LYS A 19 9.297 -7.085 1.045 1.00 0.00 C ATOM 262 CE LYS A 19 9.063 -6.783 2.533 1.00 0.00 C ATOM 263 NZ LYS A 19 9.242 -7.995 3.348 1.00 0.00 N ATOM 0 H LYS A 19 6.698 -5.881 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 19 8.551 -4.005 -1.326 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.075 -6.842 -1.363 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.750 -6.508 -1.757 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.072 -5.229 0.277 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.352 -5.200 0.611 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.582 -7.835 0.705 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.292 -7.508 0.908 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.757 -6.011 2.865 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.056 -6.390 2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.079 -7.767 4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.563 -8.722 3.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.211 -8.354 3.228 1.00 0.00 H new ATOM 276 N ASP A 20 8.835 -3.444 -3.968 1.00 0.00 N ATOM 277 CA ASP A 20 9.345 -2.976 -5.261 1.00 0.00 C ATOM 278 C ASP A 20 9.468 -1.436 -5.391 1.00 0.00 C ATOM 279 O ASP A 20 10.408 -0.992 -6.055 1.00 0.00 O ATOM 280 CB ASP A 20 8.306 -3.504 -6.286 1.00 0.00 C ATOM 281 CG ASP A 20 8.549 -4.962 -6.684 1.00 0.00 C ATOM 282 OD1 ASP A 20 7.940 -5.910 -6.189 1.00 0.00 O ATOM 283 OD2 ASP A 20 9.520 -5.081 -7.646 1.00 0.00 O ATOM 0 H ASP A 20 8.073 -2.867 -3.610 1.00 0.00 H new ATOM 0 HA ASP A 20 10.362 -3.338 -5.410 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.306 -3.410 -5.863 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.334 -2.879 -7.179 1.00 0.00 H new ATOM 289 N ALA A 21 8.567 -0.614 -4.812 1.00 0.00 N ATOM 290 CA ALA A 21 8.636 0.852 -4.997 1.00 0.00 C ATOM 291 C ALA A 21 9.069 1.619 -3.728 1.00 0.00 C ATOM 292 O ALA A 21 10.265 1.883 -3.585 1.00 0.00 O ATOM 293 CB ALA A 21 7.282 1.313 -5.562 1.00 0.00 C ATOM 0 H ALA A 21 7.797 -0.932 -4.223 1.00 0.00 H new ATOM 0 HA ALA A 21 9.428 1.091 -5.707 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.298 2.393 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.098 0.818 -6.516 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.488 1.056 -4.861 1.00 0.00 H new ATOM 299 N GLY A 22 8.148 2.002 -2.828 1.00 0.00 N ATOM 300 CA GLY A 22 8.518 2.793 -1.644 1.00 0.00 C ATOM 301 C GLY A 22 7.869 2.307 -0.355 1.00 0.00 C ATOM 302 O GLY A 22 8.421 1.460 0.350 1.00 0.00 O ATOM 0 H GLY A 22 7.155 1.780 -2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.601 2.769 -1.526 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.238 3.833 -1.811 1.00 0.00 H new ATOM 306 N MET A 23 6.715 2.898 -0.038 1.00 0.00 N ATOM 307 CA MET A 23 5.995 2.573 1.204 1.00 0.00 C ATOM 308 C MET A 23 4.481 2.762 1.035 1.00 0.00 C ATOM 309 O MET A 23 3.744 1.775 1.001 1.00 0.00 O ATOM 310 CB MET A 23 6.597 3.408 2.364 1.00 0.00 C ATOM 311 CG MET A 23 6.074 3.020 3.752 1.00 0.00 C ATOM 312 SD MET A 23 6.513 1.311 4.125 1.00 0.00 S ATOM 313 CE MET A 23 8.227 1.500 4.655 1.00 0.00 C ATOM 0 H MET A 23 6.258 3.601 -0.618 1.00 0.00 H new ATOM 0 HA MET A 23 6.125 1.519 1.450 1.00 0.00 H new ATOM 0 HB2 MET A 23 7.681 3.297 2.352 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.382 4.462 2.188 1.00 0.00 H new ATOM 0 HG2 MET A 23 6.495 3.685 4.506 1.00 0.00 H new ATOM 0 HG3 MET A 23 4.991 3.142 3.788 1.00 0.00 H new ATOM 0 HE1 MET A 23 8.830 0.697 4.230 1.00 0.00 H new ATOM 0 HE2 MET A 23 8.610 2.462 4.313 1.00 0.00 H new ATOM 0 HE3 MET A 23 8.278 1.455 5.743 1.00 0.00 H new ATOM 323 N ARG A 24 4.020 4.013 0.932 1.00 0.00 N ATOM 324 CA ARG A 24 2.572 4.280 0.852 1.00 0.00 C ATOM 325 C ARG A 24 2.220 5.487 -0.057 1.00 0.00 C ATOM 326 O ARG A 24 3.029 6.255 -0.586 1.00 0.00 O ATOM 327 CB ARG A 24 2.089 4.509 2.316 1.00 0.00 C ATOM 328 CG ARG A 24 0.570 4.331 2.578 1.00 0.00 C ATOM 329 CD ARG A 24 -0.313 5.594 2.582 1.00 0.00 C ATOM 330 NE ARG A 24 0.140 6.588 3.578 1.00 0.00 N ATOM 331 CZ ARG A 24 -0.121 7.897 3.477 1.00 0.00 C ATOM 332 NH1 ARG A 24 -0.815 8.421 2.473 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.331 8.704 4.418 1.00 0.00 N ATOM 0 H ARG A 24 4.611 4.844 0.902 1.00 0.00 H new ATOM 0 HA ARG A 24 2.065 3.434 0.388 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.630 3.821 2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.371 5.519 2.615 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.178 3.651 1.822 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.452 3.837 3.543 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -0.303 6.046 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.345 5.313 2.794 1.00 0.00 H new ATOM 0 HE ARG A 24 0.677 6.261 4.381 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -1.176 7.818 1.733 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -0.987 9.426 2.442 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.866 8.326 5.200 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.145 9.705 4.363 1.00 0.00 H new ATOM 346 N PHE A 25 0.911 5.508 -0.236 1.00 0.00 N ATOM 347 CA PHE A 25 0.093 6.545 -0.891 1.00 0.00 C ATOM 348 C PHE A 25 -1.401 6.124 -0.672 1.00 0.00 C ATOM 349 O PHE A 25 -2.241 6.999 -0.446 1.00 0.00 O ATOM 350 CB PHE A 25 0.362 6.719 -2.374 1.00 0.00 C ATOM 351 CG PHE A 25 -0.211 8.008 -2.962 1.00 0.00 C ATOM 352 CD1 PHE A 25 0.428 9.210 -2.751 1.00 0.00 C ATOM 353 CD2 PHE A 25 -1.358 7.974 -3.722 1.00 0.00 C ATOM 354 CE1 PHE A 25 -0.080 10.366 -3.290 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.865 9.131 -4.259 1.00 0.00 C ATOM 356 CZ PHE A 25 -1.226 10.326 -4.043 1.00 0.00 C ATOM 0 H PHE A 25 0.331 4.738 0.098 1.00 0.00 H new ATOM 0 HA PHE A 25 0.342 7.510 -0.448 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.439 6.702 -2.542 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -0.058 5.869 -2.911 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.331 9.243 -2.160 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.861 7.034 -3.896 1.00 0.00 H new ATOM 0 HE1 PHE A 25 0.423 11.307 -3.121 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.767 9.101 -4.852 1.00 0.00 H new ATOM 0 HZ PHE A 25 -1.626 11.236 -4.466 1.00 0.00 H new ATOM 366 N GLY A 26 -1.740 4.813 -0.728 1.00 0.00 N ATOM 367 CA GLY A 26 -3.120 4.366 -0.491 1.00 0.00 C ATOM 368 C GLY A 26 -3.282 2.861 -0.156 1.00 0.00 C ATOM 369 O GLY A 26 -2.720 1.997 -0.834 1.00 0.00 O ATOM 0 H GLY A 26 -1.082 4.061 -0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.538 4.951 0.329 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.714 4.590 -1.377 1.00 0.00 H new ATOM 373 N LYS A 27 -4.093 2.627 0.896 1.00 0.00 N ATOM 374 CA LYS A 27 -4.511 1.306 1.452 1.00 0.00 C ATOM 375 C LYS A 27 -3.375 0.299 1.781 1.00 0.00 C ATOM 376 O LYS A 27 -2.269 0.415 1.273 1.00 0.00 O ATOM 377 CB LYS A 27 -5.544 0.559 0.594 1.00 0.00 C ATOM 378 CG LYS A 27 -6.796 0.051 1.347 1.00 0.00 C ATOM 379 CD LYS A 27 -6.606 -0.944 2.512 1.00 0.00 C ATOM 380 CE LYS A 27 -7.919 -1.434 3.132 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.663 -2.313 4.284 1.00 0.00 N ATOM 0 H LYS A 27 -4.505 3.400 1.420 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.955 1.633 2.393 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.869 1.220 -0.210 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.052 -0.294 0.126 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.323 0.922 1.738 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.454 -0.418 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.042 -1.805 2.153 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.005 -0.470 3.287 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.517 -0.579 3.448 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.501 -1.971 2.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.560 -2.522 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.232 -3.201 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.015 -1.839 4.945 1.00 0.00 H new ATOM 394 N CYS A 28 -3.708 -0.664 2.652 1.00 0.00 N ATOM 395 CA CYS A 28 -2.831 -1.786 3.047 1.00 0.00 C ATOM 396 C CYS A 28 -3.689 -3.074 3.133 1.00 0.00 C ATOM 397 O CYS A 28 -4.416 -3.287 4.105 1.00 0.00 O ATOM 398 CB CYS A 28 -1.959 -1.511 4.302 1.00 0.00 C ATOM 399 SG CYS A 28 -2.739 -0.713 5.736 1.00 0.00 S ATOM 0 H CYS A 28 -4.616 -0.689 3.115 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.073 -1.922 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.547 -2.463 4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.118 -0.890 3.993 1.00 0.00 H new ATOM 404 N MET A 29 -3.580 -3.924 2.091 1.00 0.00 N ATOM 405 CA MET A 29 -4.350 -5.198 1.952 1.00 0.00 C ATOM 406 C MET A 29 -5.794 -4.886 1.493 1.00 0.00 C ATOM 407 O MET A 29 -6.535 -4.124 2.111 1.00 0.00 O ATOM 408 CB MET A 29 -4.262 -6.189 3.125 1.00 0.00 C ATOM 409 CG MET A 29 -2.940 -6.963 3.049 1.00 0.00 C ATOM 410 SD MET A 29 -3.055 -8.439 4.080 1.00 0.00 S ATOM 411 CE MET A 29 -1.797 -9.473 3.307 1.00 0.00 C ATOM 0 H MET A 29 -2.950 -3.752 1.308 1.00 0.00 H new ATOM 0 HA MET A 29 -3.846 -5.769 1.172 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.327 -5.653 4.072 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.103 -6.882 3.092 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.727 -7.242 2.017 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.116 -6.333 3.386 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.474 -10.240 4.011 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.212 -9.948 2.418 1.00 0.00 H new ATOM 0 HE3 MET A 29 -0.943 -8.857 3.024 1.00 0.00 H new ATOM 421 N ASN A 30 -6.153 -5.555 0.388 1.00 0.00 N ATOM 422 CA ASN A 30 -7.376 -5.291 -0.432 1.00 0.00 C ATOM 423 C ASN A 30 -6.586 -4.572 -1.549 1.00 0.00 C ATOM 424 O ASN A 30 -6.354 -5.123 -2.627 1.00 0.00 O ATOM 425 CB ASN A 30 -8.600 -4.487 0.090 1.00 0.00 C ATOM 426 CG ASN A 30 -9.269 -5.094 1.332 1.00 0.00 C ATOM 427 OD1 ASN A 30 -10.093 -4.315 2.009 1.00 0.00 O flip ATOM 428 ND2 ASN A 30 -9.068 -6.255 1.688 1.00 0.00 N flip ATOM 0 H ASN A 30 -5.592 -6.322 0.017 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.976 -6.184 -0.611 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.281 -3.471 0.323 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.339 -4.414 -0.708 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.430 -6.848 1.158 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.540 -6.624 2.513 1.00 0.00 H new ATOM 435 N ARG A 31 -6.131 -3.351 -1.219 1.00 0.00 N ATOM 436 CA ARG A 31 -5.145 -2.645 -2.025 1.00 0.00 C ATOM 437 C ARG A 31 -3.890 -2.834 -1.163 1.00 0.00 C ATOM 438 O ARG A 31 -3.771 -2.324 -0.052 1.00 0.00 O ATOM 439 CB ARG A 31 -5.416 -1.147 -2.227 1.00 0.00 C ATOM 440 CG ARG A 31 -4.167 -0.246 -2.457 1.00 0.00 C ATOM 441 CD ARG A 31 -3.383 -0.608 -3.734 1.00 0.00 C ATOM 442 NE ARG A 31 -4.131 -0.475 -5.000 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.549 -0.668 -6.193 1.00 0.00 C ATOM 444 NH1 ARG A 31 -2.271 -1.009 -6.326 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.270 -0.507 -7.285 1.00 0.00 N ATOM 0 H ARG A 31 -6.438 -2.838 -0.393 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.108 -3.026 -3.046 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.083 -1.032 -3.081 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.950 -0.775 -1.353 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.484 0.795 -2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.504 -0.329 -1.596 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.498 0.026 -3.787 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.034 -1.637 -3.645 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.120 -0.229 -4.966 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.688 -1.135 -5.499 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.873 -1.145 -7.255 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.252 -0.240 -7.213 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.846 -0.649 -8.202 1.00 0.00 H new ATOM 458 N LYS A 32 -2.893 -3.411 -1.800 1.00 0.00 N ATOM 459 CA LYS A 32 -1.572 -3.675 -1.192 1.00 0.00 C ATOM 460 C LYS A 32 -0.918 -2.432 -1.808 1.00 0.00 C ATOM 461 O LYS A 32 -0.889 -2.256 -3.031 1.00 0.00 O ATOM 462 CB LYS A 32 -1.126 -5.119 -1.512 1.00 0.00 C ATOM 463 CG LYS A 32 -2.315 -6.129 -1.486 1.00 0.00 C ATOM 464 CD LYS A 32 -2.006 -7.547 -0.996 1.00 0.00 C ATOM 465 CE LYS A 32 -3.233 -8.469 -0.973 1.00 0.00 C ATOM 466 NZ LYS A 32 -3.718 -8.792 -2.327 1.00 0.00 N ATOM 0 H LYS A 32 -2.961 -3.721 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.384 -3.732 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.655 -5.141 -2.495 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.372 -5.432 -0.790 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.099 -5.714 -0.853 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.723 -6.199 -2.494 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.243 -7.987 -1.639 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.584 -7.492 0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.981 -9.392 -0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.033 -7.991 -0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.547 -9.416 -2.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.984 -7.915 -2.819 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.965 -9.273 -2.860 1.00 0.00 H new ATOM 479 N CYS A 33 -0.322 -1.616 -0.931 1.00 0.00 N ATOM 480 CA CYS A 33 -0.146 -0.177 -1.261 1.00 0.00 C ATOM 481 C CYS A 33 0.109 0.316 -2.695 1.00 0.00 C ATOM 482 O CYS A 33 0.727 -0.312 -3.557 1.00 0.00 O ATOM 483 CB CYS A 33 0.975 0.518 -0.434 1.00 0.00 C ATOM 484 SG CYS A 33 0.438 0.829 1.263 1.00 0.00 S ATOM 0 H CYS A 33 0.037 -1.901 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.175 0.092 -1.021 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.867 -0.109 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.251 1.459 -0.909 1.00 0.00 H new ATOM 489 N HIS A 34 -0.308 1.587 -2.823 1.00 0.00 N ATOM 490 CA HIS A 34 -0.048 2.385 -4.033 1.00 0.00 C ATOM 491 C HIS A 34 1.198 3.040 -3.404 1.00 0.00 C ATOM 492 O HIS A 34 1.130 3.976 -2.612 1.00 0.00 O ATOM 493 CB HIS A 34 -1.109 3.465 -4.362 1.00 0.00 C ATOM 494 CG HIS A 34 -2.515 3.017 -4.737 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.536 2.849 -3.809 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.022 2.969 -6.046 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.590 2.665 -4.672 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.385 2.740 -6.024 1.00 0.00 N ATOM 0 H HIS A 34 -0.828 2.085 -2.101 1.00 0.00 H new ATOM 0 HA HIS A 34 0.002 1.846 -4.979 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.191 4.122 -3.496 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.724 4.068 -5.184 1.00 0.00 H new ATOM 0 HD1 HIS A 34 -3.511 2.859 -2.789 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.431 3.093 -6.942 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.577 2.462 -4.285 1.00 0.00 H new ATOM 506 N CYS A 35 2.357 2.462 -3.704 1.00 0.00 N ATOM 507 CA CYS A 35 3.598 2.843 -3.021 1.00 0.00 C ATOM 508 C CYS A 35 4.324 3.951 -3.786 1.00 0.00 C ATOM 509 O CYS A 35 5.175 3.714 -4.647 1.00 0.00 O ATOM 510 CB CYS A 35 4.372 1.518 -2.848 1.00 0.00 C ATOM 511 SG CYS A 35 4.071 0.367 -4.229 1.00 0.00 S ATOM 0 H CYS A 35 2.467 1.733 -4.409 1.00 0.00 H new ATOM 0 HA CYS A 35 3.449 3.295 -2.040 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.439 1.728 -2.777 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.077 1.045 -1.911 1.00 0.00 H new ATOM 516 N THR A 36 3.906 5.185 -3.463 1.00 0.00 N ATOM 517 CA THR A 36 4.468 6.391 -4.112 1.00 0.00 C ATOM 518 C THR A 36 4.688 7.430 -2.987 1.00 0.00 C ATOM 519 O THR A 36 3.822 8.284 -2.782 1.00 0.00 O ATOM 520 CB THR A 36 3.557 6.910 -5.258 1.00 0.00 C ATOM 521 OG1 THR A 36 2.275 7.279 -4.767 1.00 0.00 O ATOM 522 CG2 THR A 36 3.341 5.875 -6.369 1.00 0.00 C ATOM 0 H THR A 36 3.188 5.378 -2.764 1.00 0.00 H new ATOM 0 HA THR A 36 5.416 6.171 -4.604 1.00 0.00 H new ATOM 0 HB THR A 36 4.082 7.772 -5.671 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.379 7.889 -4.007 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.696 6.298 -7.140 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.302 5.606 -6.807 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.871 4.985 -5.951 1.00 0.00 H new ATOM 530 N PRO A 37 5.809 7.421 -2.234 1.00 0.00 N ATOM 531 CA PRO A 37 6.006 8.356 -1.115 1.00 0.00 C ATOM 532 C PRO A 37 6.635 9.686 -1.575 1.00 0.00 C ATOM 533 O PRO A 37 7.726 9.728 -2.143 1.00 0.00 O ATOM 534 CB PRO A 37 6.908 7.551 -0.165 1.00 0.00 C ATOM 535 CG PRO A 37 7.166 6.196 -0.830 1.00 0.00 C ATOM 536 CD PRO A 37 6.843 6.384 -2.305 1.00 0.00 C ATOM 0 HA PRO A 37 5.078 8.675 -0.640 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.846 8.077 0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.427 7.419 0.804 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.202 5.886 -0.694 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.540 5.420 -0.389 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.711 6.706 -2.880 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.477 5.467 -2.767 1.00 0.00 H new HETATM 544 N NH2 A 38 5.952 10.794 -1.337 1.00 0.00 N TER 547 NH2 A 38