USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 CYS SG : rot 92:sc= 0.795 USER MOD Set 1.2: A 31 HIS : no HD1:sc= -4.71! C(o=-10!,f=-14!) USER MOD Set 1.3: A 48 CYS SG : rot 133:sc= -3.68! USER MOD Set 1.4: A 51 CYS SG : rot -122:sc= -2.69 USER MOD Set 2.1: A 13 CYS SG : rot -158:sc= -1.95 USER MOD Set 2.2: A 16 CYS SG : rot -53:sc= 0.0415 USER MOD Set 2.3: A 34 HIS : no HD1:sc= -1.01! C(o=-3.5!,f=-9.8!) USER MOD Set 2.4: A 37 CYS SG : rot 127:sc= -0.621 USER MOD Set 3.1: A 9 MET CE :methyl -151:sc= -1.96 (180deg=-4.46!) USER MOD Set 3.2: A 20 MET CE :methyl -143:sc= -7.65! (180deg=-15.7!) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot -94:sc= -0.385 USER MOD Single : A 7 GLN : amide:sc= -0.017 X(o=-0.017,f=0) USER MOD Single : A 11 ASN : amide:sc= -1.57! K(o=-1.6!,f=-2.5) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.0221 X(o=-0.022,f=-0.46) USER MOD Single : A 35 THR OG1 : rot 160:sc= -1.26 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.264 X(o=-0.26,f=-0.038) USER MOD Single : A 45 GLN :FLIP amide:sc= -1.09 F(o=-2.5!,f=-1.1) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -154:sc= -1.27 (180deg=-2.19!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.268 -4.100 -0.372 1.00 0.00 N ATOM 2 CA ALA A 1 -5.846 -3.184 -1.348 1.00 0.00 C ATOM 3 C ALA A 1 -7.219 -3.662 -1.803 1.00 0.00 C ATOM 4 O ALA A 1 -7.401 -4.832 -2.145 1.00 0.00 O ATOM 5 CB ALA A 1 -4.915 -3.031 -2.543 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.333 -3.751 -0.079 1.00 0.00 H new ATOM 0 H2 ALA A 1 -5.891 -4.161 0.459 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.167 -5.043 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 1 -5.969 -2.212 -0.870 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.358 -2.344 -3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.956 -2.636 -2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.763 -4.003 -3.013 1.00 0.00 H new ATOM 11 N THR A 2 -8.188 -2.751 -1.805 1.00 0.00 N ATOM 12 CA THR A 2 -9.547 -3.079 -2.216 1.00 0.00 C ATOM 13 C THR A 2 -9.619 -3.344 -3.715 1.00 0.00 C ATOM 14 O THR A 2 -8.742 -2.944 -4.483 1.00 0.00 O ATOM 15 CB THR A 2 -10.531 -1.950 -1.858 1.00 0.00 C ATOM 16 OG1 THR A 2 -9.844 -0.695 -1.818 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.191 -2.214 -0.513 1.00 0.00 C ATOM 0 H THR A 2 -8.056 -1.779 -1.526 1.00 0.00 H new ATOM 0 HA THR A 2 -9.831 -3.982 -1.676 1.00 0.00 H new ATOM 0 HB THR A 2 -11.305 -1.916 -2.625 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.568 -0.502 -0.898 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.882 -1.403 -0.281 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.738 -3.156 -0.555 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.427 -2.272 0.262 1.00 0.00 H new ATOM 25 N PRO A 3 -10.687 -4.032 -4.145 1.00 0.00 N ATOM 26 CA PRO A 3 -10.899 -4.364 -5.558 1.00 0.00 C ATOM 27 C PRO A 3 -11.230 -3.136 -6.398 1.00 0.00 C ATOM 28 O PRO A 3 -10.997 -3.118 -7.606 1.00 0.00 O ATOM 29 CB PRO A 3 -12.090 -5.324 -5.521 1.00 0.00 C ATOM 30 CG PRO A 3 -12.820 -4.975 -4.269 1.00 0.00 C ATOM 31 CD PRO A 3 -11.770 -4.539 -3.285 1.00 0.00 C ATOM 0 HA PRO A 3 -10.006 -4.789 -6.016 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -12.726 -5.200 -6.398 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.761 -6.363 -5.511 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -13.542 -4.178 -4.448 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -13.378 -5.832 -3.891 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -12.145 -3.767 -2.613 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.434 -5.368 -2.662 1.00 0.00 H new ATOM 39 N GLU A 4 -11.773 -2.109 -5.750 1.00 0.00 N ATOM 40 CA GLU A 4 -12.135 -0.877 -6.440 1.00 0.00 C ATOM 41 C GLU A 4 -10.916 0.020 -6.629 1.00 0.00 C ATOM 42 O GLU A 4 -10.592 0.417 -7.748 1.00 0.00 O ATOM 43 CB GLU A 4 -13.218 -0.129 -5.659 1.00 0.00 C ATOM 44 CG GLU A 4 -14.260 0.534 -6.544 1.00 0.00 C ATOM 45 CD GLU A 4 -15.678 0.215 -6.113 1.00 0.00 C ATOM 46 OE1 GLU A 4 -16.217 0.948 -5.257 1.00 0.00 O ATOM 47 OE2 GLU A 4 -16.250 -0.768 -6.631 1.00 0.00 O ATOM 0 H GLU A 4 -11.971 -2.106 -4.749 1.00 0.00 H new ATOM 0 HA GLU A 4 -12.524 -1.142 -7.423 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -13.716 -0.827 -4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.746 0.631 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -14.113 1.614 -6.526 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -14.116 0.210 -7.575 1.00 0.00 H new ATOM 54 N GLU A 5 -10.243 0.334 -5.527 1.00 0.00 N ATOM 55 CA GLU A 5 -9.060 1.185 -5.570 1.00 0.00 C ATOM 56 C GLU A 5 -7.967 0.553 -6.427 1.00 0.00 C ATOM 57 O GLU A 5 -7.118 1.251 -6.983 1.00 0.00 O ATOM 58 CB GLU A 5 -8.534 1.439 -4.156 1.00 0.00 C ATOM 59 CG GLU A 5 -9.571 2.030 -3.217 1.00 0.00 C ATOM 60 CD GLU A 5 -9.022 2.278 -1.825 1.00 0.00 C ATOM 61 OE1 GLU A 5 -9.164 3.415 -1.327 1.00 0.00 O ATOM 62 OE2 GLU A 5 -8.452 1.338 -1.234 1.00 0.00 O ATOM 0 H GLU A 5 -10.497 0.012 -4.593 1.00 0.00 H new ATOM 0 HA GLU A 5 -9.345 2.137 -6.019 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -8.172 0.500 -3.738 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.680 2.114 -4.211 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -9.938 2.969 -3.632 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -10.424 1.355 -3.152 1.00 0.00 H new ATOM 69 N LEU A 6 -7.995 -0.771 -6.528 1.00 0.00 N ATOM 70 CA LEU A 6 -7.006 -1.498 -7.316 1.00 0.00 C ATOM 71 C LEU A 6 -7.299 -1.373 -8.807 1.00 0.00 C ATOM 72 O LEU A 6 -6.444 -0.949 -9.584 1.00 0.00 O ATOM 73 CB LEU A 6 -6.988 -2.973 -6.911 1.00 0.00 C ATOM 74 CG LEU A 6 -6.039 -3.344 -5.770 1.00 0.00 C ATOM 75 CD1 LEU A 6 -6.398 -4.707 -5.198 1.00 0.00 C ATOM 76 CD2 LEU A 6 -4.595 -3.330 -6.251 1.00 0.00 C ATOM 0 H LEU A 6 -8.691 -1.363 -6.075 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.027 -1.060 -7.119 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.999 -3.263 -6.625 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.722 -3.566 -7.786 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.145 -2.601 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.712 -4.954 -4.388 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.418 -4.684 -4.815 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.321 -5.462 -5.981 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.934 -3.596 -5.426 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.474 -4.050 -7.060 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.341 -2.333 -6.612 1.00 0.00 H new ATOM 88 N GLN A 7 -8.514 -1.743 -9.199 1.00 0.00 N ATOM 89 CA GLN A 7 -8.920 -1.670 -10.598 1.00 0.00 C ATOM 90 C GLN A 7 -8.912 -0.227 -11.092 1.00 0.00 C ATOM 91 O GLN A 7 -9.073 0.031 -12.285 1.00 0.00 O ATOM 92 CB GLN A 7 -10.312 -2.276 -10.780 1.00 0.00 C ATOM 93 CG GLN A 7 -10.334 -3.486 -11.699 1.00 0.00 C ATOM 94 CD GLN A 7 -11.690 -3.709 -12.339 1.00 0.00 C ATOM 95 OE1 GLN A 7 -12.382 -4.680 -12.030 1.00 0.00 O ATOM 96 NE2 GLN A 7 -12.078 -2.809 -13.234 1.00 0.00 N ATOM 0 H GLN A 7 -9.234 -2.096 -8.568 1.00 0.00 H new ATOM 0 HA GLN A 7 -8.203 -2.241 -11.188 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -10.704 -2.564 -9.805 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -10.981 -1.514 -11.180 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -9.585 -3.358 -12.480 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -10.054 -4.374 -11.131 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -11.472 -2.020 -13.459 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -12.982 -2.906 -13.696 1.00 0.00 H new ATOM 105 N ALA A 8 -8.724 0.709 -10.168 1.00 0.00 N ATOM 106 CA ALA A 8 -8.694 2.126 -10.511 1.00 0.00 C ATOM 107 C ALA A 8 -7.273 2.586 -10.818 1.00 0.00 C ATOM 108 O ALA A 8 -7.021 3.778 -10.987 1.00 0.00 O ATOM 109 CB ALA A 8 -9.287 2.954 -9.380 1.00 0.00 C ATOM 0 H ALA A 8 -8.590 0.512 -9.176 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.296 2.271 -11.408 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.259 4.010 -9.649 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.320 2.650 -9.210 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -8.708 2.795 -8.470 1.00 0.00 H new ATOM 115 N MET A 9 -6.350 1.633 -10.889 1.00 0.00 N ATOM 116 CA MET A 9 -4.954 1.942 -11.176 1.00 0.00 C ATOM 117 C MET A 9 -4.271 0.771 -11.876 1.00 0.00 C ATOM 118 O MET A 9 -3.061 0.582 -11.752 1.00 0.00 O ATOM 119 CB MET A 9 -4.209 2.285 -9.885 1.00 0.00 C ATOM 120 CG MET A 9 -4.185 1.146 -8.877 1.00 0.00 C ATOM 121 SD MET A 9 -2.551 0.886 -8.162 1.00 0.00 S ATOM 122 CE MET A 9 -1.819 -0.205 -9.379 1.00 0.00 C ATOM 0 H MET A 9 -6.543 0.641 -10.752 1.00 0.00 H new ATOM 0 HA MET A 9 -4.928 2.805 -11.841 1.00 0.00 H new ATOM 0 HB2 MET A 9 -3.184 2.565 -10.130 1.00 0.00 H new ATOM 0 HB3 MET A 9 -4.676 3.156 -9.426 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.897 1.357 -8.079 1.00 0.00 H new ATOM 0 HG3 MET A 9 -4.515 0.228 -9.364 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.084 -0.848 -8.896 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.597 -0.820 -9.831 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.330 0.388 -10.152 1.00 0.00 H new ATOM 132 N ASP A 10 -5.054 -0.011 -12.612 1.00 0.00 N ATOM 133 CA ASP A 10 -4.525 -1.162 -13.333 1.00 0.00 C ATOM 134 C ASP A 10 -4.230 -2.313 -12.375 1.00 0.00 C ATOM 135 O ASP A 10 -3.865 -3.408 -12.801 1.00 0.00 O ATOM 136 CB ASP A 10 -3.254 -0.776 -14.092 1.00 0.00 C ATOM 137 CG ASP A 10 -3.143 -1.479 -15.430 1.00 0.00 C ATOM 138 OD1 ASP A 10 -2.286 -1.075 -16.244 1.00 0.00 O ATOM 139 OD2 ASP A 10 -3.912 -2.434 -15.664 1.00 0.00 O ATOM 0 H ASP A 10 -6.058 0.132 -12.725 1.00 0.00 H new ATOM 0 HA ASP A 10 -5.280 -1.491 -14.048 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -3.242 0.303 -14.249 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -2.383 -1.019 -13.484 1.00 0.00 H new ATOM 144 N ASN A 11 -4.390 -2.056 -11.081 1.00 0.00 N ATOM 145 CA ASN A 11 -4.139 -3.070 -10.064 1.00 0.00 C ATOM 146 C ASN A 11 -2.953 -3.948 -10.451 1.00 0.00 C ATOM 147 O ASN A 11 -2.933 -5.145 -10.164 1.00 0.00 O ATOM 148 CB ASN A 11 -5.384 -3.937 -9.860 1.00 0.00 C ATOM 149 CG ASN A 11 -5.543 -4.984 -10.945 1.00 0.00 C ATOM 150 OD1 ASN A 11 -6.069 -4.705 -12.022 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.087 -6.200 -10.665 1.00 0.00 N ATOM 0 H ASN A 11 -4.692 -1.154 -10.712 1.00 0.00 H new ATOM 0 HA ASN A 11 -3.902 -2.560 -9.130 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.325 -4.429 -8.889 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -6.268 -3.300 -9.841 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.166 -6.946 -11.356 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.658 -6.388 -9.759 1.00 0.00 H new ATOM 158 N VAL A 12 -1.965 -3.344 -11.105 1.00 0.00 N ATOM 159 CA VAL A 12 -0.774 -4.069 -11.531 1.00 0.00 C ATOM 160 C VAL A 12 0.479 -3.497 -10.879 1.00 0.00 C ATOM 161 O VAL A 12 0.716 -2.289 -10.916 1.00 0.00 O ATOM 162 CB VAL A 12 -0.609 -4.028 -13.061 1.00 0.00 C ATOM 163 CG1 VAL A 12 0.848 -4.234 -13.446 1.00 0.00 C ATOM 164 CG2 VAL A 12 -1.497 -5.072 -13.721 1.00 0.00 C ATOM 0 H VAL A 12 -1.966 -2.354 -11.351 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.904 -5.104 -11.216 1.00 0.00 H new ATOM 0 HB VAL A 12 -0.918 -3.045 -13.417 1.00 0.00 H new ATOM 0 HG11 VAL A 12 0.946 -4.202 -14.531 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.456 -3.445 -13.004 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.188 -5.203 -13.080 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -1.367 -5.029 -14.802 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.221 -6.064 -13.362 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -2.539 -4.873 -13.472 1.00 0.00 H new ATOM 174 N CYS A 13 1.281 -4.372 -10.281 1.00 0.00 N ATOM 175 CA CYS A 13 2.512 -3.956 -9.621 1.00 0.00 C ATOM 176 C CYS A 13 3.537 -3.464 -10.639 1.00 0.00 C ATOM 177 O CYS A 13 4.006 -4.230 -11.481 1.00 0.00 O ATOM 178 CB CYS A 13 3.098 -5.114 -8.811 1.00 0.00 C ATOM 179 SG CYS A 13 4.692 -4.733 -8.016 1.00 0.00 S ATOM 0 H CYS A 13 1.100 -5.375 -10.240 1.00 0.00 H new ATOM 0 HA CYS A 13 2.272 -3.134 -8.947 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.382 -5.405 -8.043 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.228 -5.974 -9.468 1.00 0.00 H new ATOM 0 HG CYS A 13 5.327 -5.839 -7.764 1.00 0.00 H new ATOM 184 N ILE A 14 3.877 -2.182 -10.555 1.00 0.00 N ATOM 185 CA ILE A 14 4.847 -1.589 -11.468 1.00 0.00 C ATOM 186 C ILE A 14 6.234 -2.189 -11.264 1.00 0.00 C ATOM 187 O ILE A 14 6.910 -2.554 -12.226 1.00 0.00 O ATOM 188 CB ILE A 14 4.929 -0.062 -11.286 1.00 0.00 C ATOM 189 CG1 ILE A 14 5.457 0.597 -12.562 1.00 0.00 C ATOM 190 CG2 ILE A 14 5.817 0.283 -10.100 1.00 0.00 C ATOM 191 CD1 ILE A 14 6.766 0.014 -13.047 1.00 0.00 C ATOM 0 H ILE A 14 3.496 -1.535 -9.865 1.00 0.00 H new ATOM 0 HA ILE A 14 4.504 -1.809 -12.479 1.00 0.00 H new ATOM 0 HB ILE A 14 3.927 0.320 -11.089 1.00 0.00 H new ATOM 0 HG12 ILE A 14 4.710 0.496 -13.349 1.00 0.00 H new ATOM 0 HG13 ILE A 14 5.588 1.664 -12.382 1.00 0.00 H new ATOM 0 HG21 ILE A 14 5.865 1.366 -9.984 1.00 0.00 H new ATOM 0 HG22 ILE A 14 5.403 -0.161 -9.194 1.00 0.00 H new ATOM 0 HG23 ILE A 14 6.820 -0.109 -10.270 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.080 0.529 -13.955 1.00 0.00 H new ATOM 0 HD12 ILE A 14 7.527 0.139 -12.277 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.635 -1.047 -13.259 1.00 0.00 H new ATOM 203 N ILE A 15 6.649 -2.292 -10.007 1.00 0.00 N ATOM 204 CA ILE A 15 7.953 -2.851 -9.675 1.00 0.00 C ATOM 205 C ILE A 15 8.339 -3.960 -10.649 1.00 0.00 C ATOM 206 O ILE A 15 9.437 -3.957 -11.209 1.00 0.00 O ATOM 207 CB ILE A 15 7.979 -3.411 -8.241 1.00 0.00 C ATOM 208 CG1 ILE A 15 7.667 -2.304 -7.233 1.00 0.00 C ATOM 209 CG2 ILE A 15 9.331 -4.041 -7.942 1.00 0.00 C ATOM 210 CD1 ILE A 15 6.960 -2.800 -5.991 1.00 0.00 C ATOM 0 H ILE A 15 6.100 -1.995 -9.200 1.00 0.00 H new ATOM 0 HA ILE A 15 8.673 -2.036 -9.750 1.00 0.00 H new ATOM 0 HB ILE A 15 7.214 -4.182 -8.154 1.00 0.00 H new ATOM 0 HG12 ILE A 15 8.597 -1.816 -6.942 1.00 0.00 H new ATOM 0 HG13 ILE A 15 7.048 -1.548 -7.716 1.00 0.00 H new ATOM 0 HG21 ILE A 15 9.333 -4.432 -6.925 1.00 0.00 H new ATOM 0 HG22 ILE A 15 9.517 -4.854 -8.644 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.113 -3.289 -8.043 1.00 0.00 H new ATOM 0 HD11 ILE A 15 6.770 -1.961 -5.321 1.00 0.00 H new ATOM 0 HD12 ILE A 15 6.013 -3.262 -6.271 1.00 0.00 H new ATOM 0 HD13 ILE A 15 7.586 -3.535 -5.485 1.00 0.00 H new ATOM 222 N CYS A 16 7.429 -4.907 -10.850 1.00 0.00 N ATOM 223 CA CYS A 16 7.670 -6.021 -11.757 1.00 0.00 C ATOM 224 C CYS A 16 6.703 -5.982 -12.936 1.00 0.00 C ATOM 225 O CYS A 16 6.760 -6.831 -13.827 1.00 0.00 O ATOM 226 CB CYS A 16 7.532 -7.351 -11.013 1.00 0.00 C ATOM 227 SG CYS A 16 5.879 -7.636 -10.301 1.00 0.00 S ATOM 0 H CYS A 16 6.516 -4.924 -10.395 1.00 0.00 H new ATOM 0 HA CYS A 16 8.686 -5.931 -12.141 1.00 0.00 H new ATOM 0 HB2 CYS A 16 7.766 -8.165 -11.699 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.272 -7.386 -10.213 1.00 0.00 H new ATOM 0 HG CYS A 16 5.541 -6.618 -9.567 1.00 0.00 H new ATOM 232 N ARG A 17 5.817 -4.992 -12.937 1.00 0.00 N ATOM 233 CA ARG A 17 4.837 -4.843 -14.005 1.00 0.00 C ATOM 234 C ARG A 17 4.154 -6.174 -14.306 1.00 0.00 C ATOM 235 O ARG A 17 4.241 -6.688 -15.420 1.00 0.00 O ATOM 236 CB ARG A 17 5.509 -4.305 -15.270 1.00 0.00 C ATOM 237 CG ARG A 17 5.775 -2.809 -15.229 1.00 0.00 C ATOM 238 CD ARG A 17 5.595 -2.173 -16.598 1.00 0.00 C ATOM 239 NE ARG A 17 6.624 -2.603 -17.541 1.00 0.00 N ATOM 240 CZ ARG A 17 6.854 -2.000 -18.702 1.00 0.00 C ATOM 241 NH1 ARG A 17 6.132 -0.947 -19.062 1.00 0.00 N ATOM 242 NH2 ARG A 17 7.808 -2.449 -19.507 1.00 0.00 N ATOM 0 H ARG A 17 5.758 -4.280 -12.209 1.00 0.00 H new ATOM 0 HA ARG A 17 4.080 -4.133 -13.673 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.453 -4.829 -15.421 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.878 -4.530 -16.130 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.099 -2.338 -14.516 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.789 -2.628 -14.873 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.612 -2.432 -16.991 1.00 0.00 H new ATOM 0 HD3 ARG A 17 5.624 -1.088 -16.500 1.00 0.00 H new ATOM 0 HE ARG A 17 7.197 -3.410 -17.295 1.00 0.00 H new ATOM 0 HH11 ARG A 17 5.397 -0.598 -18.447 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.311 -0.487 -19.954 1.00 0.00 H new ATOM 0 HH21 ARG A 17 8.366 -3.258 -19.235 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.983 -1.985 -20.398 1.00 0.00 H new ATOM 256 N GLU A 18 3.475 -6.725 -13.304 1.00 0.00 N ATOM 257 CA GLU A 18 2.779 -7.997 -13.462 1.00 0.00 C ATOM 258 C GLU A 18 1.278 -7.824 -13.249 1.00 0.00 C ATOM 259 O GLU A 18 0.546 -7.474 -14.174 1.00 0.00 O ATOM 260 CB GLU A 18 3.330 -9.030 -12.478 1.00 0.00 C ATOM 261 CG GLU A 18 4.654 -9.639 -12.911 1.00 0.00 C ATOM 262 CD GLU A 18 4.499 -10.613 -14.063 1.00 0.00 C ATOM 263 OE1 GLU A 18 4.749 -11.819 -13.855 1.00 0.00 O ATOM 264 OE2 GLU A 18 4.129 -10.170 -15.169 1.00 0.00 O ATOM 0 H GLU A 18 3.392 -6.311 -12.376 1.00 0.00 H new ATOM 0 HA GLU A 18 2.946 -8.351 -14.479 1.00 0.00 H new ATOM 0 HB2 GLU A 18 3.458 -8.559 -11.504 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.597 -9.827 -12.353 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.338 -8.842 -13.203 1.00 0.00 H new ATOM 0 HG3 GLU A 18 5.107 -10.153 -12.064 1.00 0.00 H new ATOM 271 N GLU A 19 0.827 -8.075 -12.024 1.00 0.00 N ATOM 272 CA GLU A 19 -0.587 -7.950 -11.689 1.00 0.00 C ATOM 273 C GLU A 19 -0.810 -8.131 -10.191 1.00 0.00 C ATOM 274 O GLU A 19 -0.093 -8.887 -9.534 1.00 0.00 O ATOM 275 CB GLU A 19 -1.410 -8.977 -12.468 1.00 0.00 C ATOM 276 CG GLU A 19 -2.621 -8.382 -13.168 1.00 0.00 C ATOM 277 CD GLU A 19 -3.841 -9.279 -13.086 1.00 0.00 C ATOM 278 OE1 GLU A 19 -3.679 -10.513 -13.195 1.00 0.00 O ATOM 279 OE2 GLU A 19 -4.957 -8.747 -12.914 1.00 0.00 O ATOM 0 H GLU A 19 1.420 -8.366 -11.247 1.00 0.00 H new ATOM 0 HA GLU A 19 -0.913 -6.948 -11.967 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -0.771 -9.455 -13.210 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.743 -9.757 -11.784 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -2.855 -7.415 -12.722 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.378 -8.200 -14.215 1.00 0.00 H new ATOM 286 N MET A 20 -1.808 -7.435 -9.658 1.00 0.00 N ATOM 287 CA MET A 20 -2.126 -7.520 -8.237 1.00 0.00 C ATOM 288 C MET A 20 -3.609 -7.814 -8.030 1.00 0.00 C ATOM 289 O MET A 20 -4.439 -6.905 -8.039 1.00 0.00 O ATOM 290 CB MET A 20 -1.747 -6.218 -7.529 1.00 0.00 C ATOM 291 CG MET A 20 -0.257 -6.083 -7.263 1.00 0.00 C ATOM 292 SD MET A 20 0.217 -4.404 -6.806 1.00 0.00 S ATOM 293 CE MET A 20 -0.495 -3.471 -8.159 1.00 0.00 C ATOM 0 H MET A 20 -2.411 -6.806 -10.188 1.00 0.00 H new ATOM 0 HA MET A 20 -1.548 -8.339 -7.808 1.00 0.00 H new ATOM 0 HB2 MET A 20 -2.077 -5.375 -8.135 1.00 0.00 H new ATOM 0 HB3 MET A 20 -2.284 -6.159 -6.582 1.00 0.00 H new ATOM 0 HG2 MET A 20 0.029 -6.767 -6.464 1.00 0.00 H new ATOM 0 HG3 MET A 20 0.296 -6.383 -8.153 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.169 -2.647 -8.422 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.624 -4.123 -9.023 1.00 0.00 H new ATOM 0 HE3 MET A 20 -1.464 -3.074 -7.857 1.00 0.00 H new ATOM 303 N VAL A 21 -3.934 -9.089 -7.841 1.00 0.00 N ATOM 304 CA VAL A 21 -5.317 -9.501 -7.629 1.00 0.00 C ATOM 305 C VAL A 21 -5.744 -9.273 -6.184 1.00 0.00 C ATOM 306 O VAL A 21 -6.934 -9.175 -5.883 1.00 0.00 O ATOM 307 CB VAL A 21 -5.520 -10.986 -7.984 1.00 0.00 C ATOM 308 CG1 VAL A 21 -5.739 -11.152 -9.481 1.00 0.00 C ATOM 309 CG2 VAL A 21 -4.332 -11.812 -7.518 1.00 0.00 C ATOM 0 H VAL A 21 -3.259 -9.854 -7.830 1.00 0.00 H new ATOM 0 HA VAL A 21 -5.934 -8.889 -8.287 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.410 -11.346 -7.468 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.881 -12.208 -9.713 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.624 -10.592 -9.784 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.870 -10.775 -10.020 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.492 -12.859 -7.777 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.425 -11.453 -8.005 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -4.225 -11.718 -6.437 1.00 0.00 H new ATOM 319 N THR A 22 -4.763 -9.189 -5.289 1.00 0.00 N ATOM 320 CA THR A 22 -5.036 -8.972 -3.874 1.00 0.00 C ATOM 321 C THR A 22 -3.757 -9.046 -3.050 1.00 0.00 C ATOM 322 O THR A 22 -3.655 -8.435 -1.987 1.00 0.00 O ATOM 323 CB THR A 22 -6.043 -10.006 -3.333 1.00 0.00 C ATOM 324 OG1 THR A 22 -6.155 -9.880 -1.910 1.00 0.00 O ATOM 325 CG2 THR A 22 -5.611 -11.420 -3.688 1.00 0.00 C ATOM 0 H THR A 22 -3.773 -9.268 -5.520 1.00 0.00 H new ATOM 0 HA THR A 22 -5.465 -7.974 -3.783 1.00 0.00 H new ATOM 0 HB THR A 22 -7.012 -9.813 -3.794 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.797 -10.539 -1.573 1.00 0.00 H new ATOM 0 HG21 THR A 22 -6.337 -12.132 -3.296 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.553 -11.521 -4.772 1.00 0.00 H new ATOM 0 HG23 THR A 22 -4.633 -11.622 -3.252 1.00 0.00 H new ATOM 333 N GLY A 23 -2.779 -9.798 -3.548 1.00 0.00 N ATOM 334 CA GLY A 23 -1.518 -9.935 -2.844 1.00 0.00 C ATOM 335 C GLY A 23 -0.645 -8.703 -2.970 1.00 0.00 C ATOM 336 O GLY A 23 0.511 -8.792 -3.385 1.00 0.00 O ATOM 0 H GLY A 23 -2.838 -10.314 -4.426 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.714 -10.131 -1.790 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.980 -10.799 -3.234 1.00 0.00 H new ATOM 340 N ALA A 24 -1.199 -7.548 -2.614 1.00 0.00 N ATOM 341 CA ALA A 24 -0.463 -6.292 -2.689 1.00 0.00 C ATOM 342 C ALA A 24 -0.985 -5.289 -1.666 1.00 0.00 C ATOM 343 O ALA A 24 -2.099 -5.423 -1.161 1.00 0.00 O ATOM 344 CB ALA A 24 -0.551 -5.713 -4.093 1.00 0.00 C ATOM 0 H ALA A 24 -2.155 -7.457 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 24 0.582 -6.496 -2.457 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.003 -4.775 -4.135 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.124 -6.419 -4.805 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.595 -5.529 -4.346 1.00 0.00 H new ATOM 350 N LYS A 25 -0.173 -4.280 -1.367 1.00 0.00 N ATOM 351 CA LYS A 25 -0.552 -3.252 -0.404 1.00 0.00 C ATOM 352 C LYS A 25 -0.815 -1.923 -1.104 1.00 0.00 C ATOM 353 O LYS A 25 -0.745 -1.832 -2.330 1.00 0.00 O ATOM 354 CB LYS A 25 0.548 -3.078 0.646 1.00 0.00 C ATOM 355 CG LYS A 25 1.224 -4.380 1.041 1.00 0.00 C ATOM 356 CD LYS A 25 0.335 -5.217 1.945 1.00 0.00 C ATOM 357 CE LYS A 25 0.884 -5.280 3.362 1.00 0.00 C ATOM 358 NZ LYS A 25 -0.192 -5.128 4.381 1.00 0.00 N ATOM 0 H LYS A 25 0.752 -4.152 -1.778 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.470 -3.571 0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.301 -2.390 0.261 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.120 -2.616 1.536 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.472 -4.949 0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.163 -4.164 1.551 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.670 -4.795 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.250 -6.226 1.541 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.394 -6.231 3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.627 -4.495 3.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.223 -5.176 5.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.663 -4.209 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.888 -5.892 4.267 1.00 0.00 H new ATOM 372 N ARG A 26 -1.119 -0.896 -0.318 1.00 0.00 N ATOM 373 CA ARG A 26 -1.394 0.428 -0.863 1.00 0.00 C ATOM 374 C ARG A 26 -0.491 1.478 -0.222 1.00 0.00 C ATOM 375 O ARG A 26 -0.250 1.451 0.986 1.00 0.00 O ATOM 376 CB ARG A 26 -2.861 0.799 -0.645 1.00 0.00 C ATOM 377 CG ARG A 26 -3.275 2.084 -1.342 1.00 0.00 C ATOM 378 CD ARG A 26 -4.535 2.673 -0.725 1.00 0.00 C ATOM 379 NE ARG A 26 -4.474 2.688 0.733 1.00 0.00 N ATOM 380 CZ ARG A 26 -3.898 3.658 1.435 1.00 0.00 C ATOM 381 NH1 ARG A 26 -3.337 4.687 0.815 1.00 0.00 N ATOM 382 NH2 ARG A 26 -3.884 3.600 2.761 1.00 0.00 N ATOM 0 H ARG A 26 -1.181 -0.955 0.698 1.00 0.00 H new ATOM 0 HA ARG A 26 -1.189 0.402 -1.933 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.490 -0.017 -1.002 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.046 0.900 0.424 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.465 2.810 -1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.445 1.886 -2.400 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.678 3.689 -1.092 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.401 2.094 -1.046 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.897 1.911 1.241 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.347 4.736 -0.204 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.896 5.430 1.357 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.316 2.811 3.242 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.442 4.345 3.299 1.00 0.00 H new ATOM 396 N LEU A 27 0.005 2.402 -1.037 1.00 0.00 N ATOM 397 CA LEU A 27 0.882 3.461 -0.548 1.00 0.00 C ATOM 398 C LEU A 27 0.085 4.723 -0.227 1.00 0.00 C ATOM 399 O LEU A 27 -0.979 4.975 -0.792 1.00 0.00 O ATOM 400 CB LEU A 27 1.959 3.777 -1.587 1.00 0.00 C ATOM 401 CG LEU A 27 3.065 2.734 -1.745 1.00 0.00 C ATOM 402 CD1 LEU A 27 4.049 3.156 -2.825 1.00 0.00 C ATOM 403 CD2 LEU A 27 3.785 2.514 -0.423 1.00 0.00 C ATOM 0 H LEU A 27 -0.185 2.440 -2.039 1.00 0.00 H new ATOM 0 HA LEU A 27 1.359 3.111 0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.474 3.913 -2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 27 2.420 4.729 -1.325 1.00 0.00 H new ATOM 0 HG LEU A 27 2.607 1.792 -2.048 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.829 2.400 -2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 27 3.524 3.260 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 27 4.500 4.110 -2.553 1.00 0.00 H new ATOM 0 HD21 LEU A 27 4.569 1.768 -0.555 1.00 0.00 H new ATOM 0 HD22 LEU A 27 4.229 3.452 -0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.074 2.164 0.325 1.00 0.00 H new ATOM 415 N PRO A 28 0.612 5.534 0.702 1.00 0.00 N ATOM 416 CA PRO A 28 -0.032 6.784 1.118 1.00 0.00 C ATOM 417 C PRO A 28 0.006 7.847 0.026 1.00 0.00 C ATOM 418 O PRO A 28 -0.445 8.975 0.228 1.00 0.00 O ATOM 419 CB PRO A 28 0.801 7.226 2.325 1.00 0.00 C ATOM 420 CG PRO A 28 2.136 6.603 2.113 1.00 0.00 C ATOM 421 CD PRO A 28 1.878 5.295 1.417 1.00 0.00 C ATOM 0 HA PRO A 28 -1.090 6.644 1.341 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.875 8.312 2.378 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.352 6.891 3.260 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.775 7.247 1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.648 6.445 3.062 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.685 5.039 0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 28 1.790 4.472 2.127 1.00 0.00 H new ATOM 429 N CYS A 29 0.546 7.481 -1.131 1.00 0.00 N ATOM 430 CA CYS A 29 0.643 8.403 -2.256 1.00 0.00 C ATOM 431 C CYS A 29 -0.307 7.994 -3.378 1.00 0.00 C ATOM 432 O CYS A 29 -0.335 8.615 -4.439 1.00 0.00 O ATOM 433 CB CYS A 29 2.079 8.451 -2.781 1.00 0.00 C ATOM 434 SG CYS A 29 2.861 6.816 -2.958 1.00 0.00 S ATOM 0 H CYS A 29 0.924 6.551 -1.314 1.00 0.00 H new ATOM 0 HA CYS A 29 0.358 9.395 -1.906 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.084 8.951 -3.750 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.681 9.059 -2.106 1.00 0.00 H new ATOM 0 HG CYS A 29 2.662 6.368 -4.162 1.00 0.00 H new ATOM 439 N ASN A 30 -1.083 6.942 -3.134 1.00 0.00 N ATOM 440 CA ASN A 30 -2.034 6.449 -4.124 1.00 0.00 C ATOM 441 C ASN A 30 -1.343 5.542 -5.138 1.00 0.00 C ATOM 442 O ASN A 30 -1.449 5.749 -6.347 1.00 0.00 O ATOM 443 CB ASN A 30 -2.705 7.620 -4.846 1.00 0.00 C ATOM 444 CG ASN A 30 -4.177 7.371 -5.108 1.00 0.00 C ATOM 445 OD1 ASN A 30 -4.610 6.226 -5.245 1.00 0.00 O ATOM 446 ND2 ASN A 30 -4.956 8.444 -5.180 1.00 0.00 N ATOM 0 H ASN A 30 -1.072 6.415 -2.260 1.00 0.00 H new ATOM 0 HA ASN A 30 -2.795 5.869 -3.602 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.593 8.524 -4.248 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.196 7.799 -5.793 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -5.955 8.338 -5.355 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -4.555 9.374 -5.060 1.00 0.00 H new ATOM 453 N HIS A 31 -0.635 4.534 -4.636 1.00 0.00 N ATOM 454 CA HIS A 31 0.072 3.593 -5.497 1.00 0.00 C ATOM 455 C HIS A 31 0.205 2.232 -4.822 1.00 0.00 C ATOM 456 O HIS A 31 0.880 2.099 -3.801 1.00 0.00 O ATOM 457 CB HIS A 31 1.457 4.137 -5.852 1.00 0.00 C ATOM 458 CG HIS A 31 1.417 5.431 -6.605 1.00 0.00 C ATOM 459 ND1 HIS A 31 2.050 6.575 -6.168 1.00 0.00 N ATOM 460 CD2 HIS A 31 0.816 5.758 -7.773 1.00 0.00 C ATOM 461 CE1 HIS A 31 1.840 7.551 -7.034 1.00 0.00 C ATOM 462 NE2 HIS A 31 1.095 7.081 -8.017 1.00 0.00 N ATOM 0 H HIS A 31 -0.536 4.349 -3.638 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.508 3.469 -6.412 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.029 4.277 -4.935 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.988 3.395 -6.449 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.227 5.102 -8.397 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.214 8.561 -6.951 1.00 0.00 H new ATOM 0 HE2 HIS A 31 0.778 7.614 -8.827 1.00 0.00 H new ATOM 470 N ILE A 32 -0.444 1.226 -5.397 1.00 0.00 N ATOM 471 CA ILE A 32 -0.398 -0.124 -4.850 1.00 0.00 C ATOM 472 C ILE A 32 0.695 -0.951 -5.519 1.00 0.00 C ATOM 473 O ILE A 32 0.855 -0.917 -6.740 1.00 0.00 O ATOM 474 CB ILE A 32 -1.748 -0.847 -5.018 1.00 0.00 C ATOM 475 CG1 ILE A 32 -2.762 -0.321 -4.001 1.00 0.00 C ATOM 476 CG2 ILE A 32 -1.567 -2.349 -4.866 1.00 0.00 C ATOM 477 CD1 ILE A 32 -4.168 -0.211 -4.551 1.00 0.00 C ATOM 0 H ILE A 32 -1.008 1.320 -6.242 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.178 -0.026 -3.787 1.00 0.00 H new ATOM 0 HB ILE A 32 -2.129 -0.647 -6.020 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.770 -0.981 -3.134 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -2.439 0.660 -3.652 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.530 -2.846 -4.987 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -0.874 -2.711 -5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -1.167 -2.569 -3.876 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.833 0.168 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -4.174 0.472 -5.400 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -4.510 -1.194 -4.874 1.00 0.00 H new ATOM 489 N PHE A 33 1.444 -1.695 -4.712 1.00 0.00 N ATOM 490 CA PHE A 33 2.522 -2.533 -5.226 1.00 0.00 C ATOM 491 C PHE A 33 2.679 -3.795 -4.383 1.00 0.00 C ATOM 492 O PHE A 33 2.457 -3.778 -3.172 1.00 0.00 O ATOM 493 CB PHE A 33 3.838 -1.752 -5.244 1.00 0.00 C ATOM 494 CG PHE A 33 3.761 -0.468 -6.019 1.00 0.00 C ATOM 495 CD1 PHE A 33 3.840 0.754 -5.370 1.00 0.00 C ATOM 496 CD2 PHE A 33 3.611 -0.481 -7.396 1.00 0.00 C ATOM 497 CE1 PHE A 33 3.770 1.938 -6.080 1.00 0.00 C ATOM 498 CE2 PHE A 33 3.542 0.700 -8.112 1.00 0.00 C ATOM 499 CZ PHE A 33 3.620 1.911 -7.453 1.00 0.00 C ATOM 0 H PHE A 33 1.325 -1.735 -3.700 1.00 0.00 H new ATOM 0 HA PHE A 33 2.267 -2.827 -6.244 1.00 0.00 H new ATOM 0 HB2 PHE A 33 4.135 -1.531 -4.219 1.00 0.00 H new ATOM 0 HB3 PHE A 33 4.619 -2.380 -5.673 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.958 0.782 -4.297 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.547 -1.425 -7.917 1.00 0.00 H new ATOM 0 HE1 PHE A 33 3.833 2.883 -5.562 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.427 0.675 -9.186 1.00 0.00 H new ATOM 0 HZ PHE A 33 3.564 2.835 -8.010 1.00 0.00 H new ATOM 509 N HIS A 34 3.061 -4.890 -5.033 1.00 0.00 N ATOM 510 CA HIS A 34 3.247 -6.162 -4.344 1.00 0.00 C ATOM 511 C HIS A 34 3.905 -5.952 -2.984 1.00 0.00 C ATOM 512 O HIS A 34 4.788 -5.107 -2.832 1.00 0.00 O ATOM 513 CB HIS A 34 4.097 -7.107 -5.195 1.00 0.00 C ATOM 514 CG HIS A 34 3.356 -7.700 -6.354 1.00 0.00 C ATOM 515 ND1 HIS A 34 3.943 -7.938 -7.578 1.00 0.00 N ATOM 516 CD2 HIS A 34 2.070 -8.104 -6.469 1.00 0.00 C ATOM 517 CE1 HIS A 34 3.049 -8.463 -8.397 1.00 0.00 C ATOM 518 NE2 HIS A 34 1.904 -8.574 -7.748 1.00 0.00 N ATOM 0 H HIS A 34 3.248 -4.922 -6.035 1.00 0.00 H new ATOM 0 HA HIS A 34 2.266 -6.610 -4.187 1.00 0.00 H new ATOM 0 HB2 HIS A 34 4.965 -6.564 -5.569 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.472 -7.913 -4.564 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.315 -8.064 -5.698 1.00 0.00 H new ATOM 0 HE1 HIS A 34 3.225 -8.752 -9.423 1.00 0.00 H new ATOM 0 HE2 HIS A 34 1.037 -8.948 -8.134 1.00 0.00 H new ATOM 526 N THR A 35 3.467 -6.726 -1.995 1.00 0.00 N ATOM 527 CA THR A 35 4.012 -6.624 -0.647 1.00 0.00 C ATOM 528 C THR A 35 5.434 -7.167 -0.586 1.00 0.00 C ATOM 529 O THR A 35 6.189 -6.856 0.336 1.00 0.00 O ATOM 530 CB THR A 35 3.140 -7.384 0.370 1.00 0.00 C ATOM 531 OG1 THR A 35 1.754 -7.208 0.056 1.00 0.00 O ATOM 532 CG2 THR A 35 3.411 -6.897 1.786 1.00 0.00 C ATOM 0 H THR A 35 2.737 -7.430 -2.103 1.00 0.00 H new ATOM 0 HA THR A 35 4.020 -5.565 -0.389 1.00 0.00 H new ATOM 0 HB THR A 35 3.393 -8.443 0.312 1.00 0.00 H new ATOM 0 HG1 THR A 35 1.230 -7.920 0.478 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.784 -7.448 2.487 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.460 -7.060 2.032 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.183 -5.833 1.855 1.00 0.00 H new ATOM 540 N SER A 36 5.797 -7.980 -1.574 1.00 0.00 N ATOM 541 CA SER A 36 7.129 -8.569 -1.630 1.00 0.00 C ATOM 542 C SER A 36 8.074 -7.698 -2.453 1.00 0.00 C ATOM 543 O SER A 36 9.282 -7.682 -2.220 1.00 0.00 O ATOM 544 CB SER A 36 7.063 -9.975 -2.227 1.00 0.00 C ATOM 545 OG SER A 36 8.356 -10.448 -2.564 1.00 0.00 O ATOM 0 H SER A 36 5.186 -8.245 -2.347 1.00 0.00 H new ATOM 0 HA SER A 36 7.515 -8.632 -0.612 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.598 -10.655 -1.513 1.00 0.00 H new ATOM 0 HB3 SER A 36 6.432 -9.967 -3.116 1.00 0.00 H new ATOM 0 HG SER A 36 8.286 -11.349 -2.942 1.00 0.00 H new ATOM 551 N CYS A 37 7.513 -6.975 -3.417 1.00 0.00 N ATOM 552 CA CYS A 37 8.302 -6.102 -4.277 1.00 0.00 C ATOM 553 C CYS A 37 8.617 -4.785 -3.572 1.00 0.00 C ATOM 554 O CYS A 37 9.653 -4.168 -3.822 1.00 0.00 O ATOM 555 CB CYS A 37 7.555 -5.828 -5.583 1.00 0.00 C ATOM 556 SG CYS A 37 7.322 -7.301 -6.629 1.00 0.00 S ATOM 0 H CYS A 37 6.514 -6.977 -3.622 1.00 0.00 H new ATOM 0 HA CYS A 37 9.241 -6.607 -4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 37 6.579 -5.404 -5.349 1.00 0.00 H new ATOM 0 HB3 CYS A 37 8.102 -5.075 -6.151 1.00 0.00 H new ATOM 0 HG CYS A 37 6.063 -7.426 -6.929 1.00 0.00 H new ATOM 561 N LEU A 38 7.718 -4.363 -2.691 1.00 0.00 N ATOM 562 CA LEU A 38 7.899 -3.120 -1.949 1.00 0.00 C ATOM 563 C LEU A 38 8.986 -3.272 -0.889 1.00 0.00 C ATOM 564 O LEU A 38 9.881 -2.434 -0.780 1.00 0.00 O ATOM 565 CB LEU A 38 6.584 -2.699 -1.291 1.00 0.00 C ATOM 566 CG LEU A 38 5.608 -1.924 -2.175 1.00 0.00 C ATOM 567 CD1 LEU A 38 4.369 -1.530 -1.387 1.00 0.00 C ATOM 568 CD2 LEU A 38 6.282 -0.693 -2.762 1.00 0.00 C ATOM 0 H LEU A 38 6.856 -4.863 -2.473 1.00 0.00 H new ATOM 0 HA LEU A 38 8.209 -2.348 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 38 6.080 -3.595 -0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 38 6.817 -2.088 -0.419 1.00 0.00 H new ATOM 0 HG LEU A 38 5.300 -2.572 -2.996 1.00 0.00 H new ATOM 0 HD11 LEU A 38 3.686 -0.979 -2.034 1.00 0.00 H new ATOM 0 HD12 LEU A 38 3.873 -2.427 -1.016 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.658 -0.901 -0.545 1.00 0.00 H new ATOM 0 HD21 LEU A 38 5.572 -0.153 -3.389 1.00 0.00 H new ATOM 0 HD22 LEU A 38 6.620 -0.043 -1.955 1.00 0.00 H new ATOM 0 HD23 LEU A 38 7.138 -0.999 -3.364 1.00 0.00 H new ATOM 580 N ARG A 39 8.902 -4.347 -0.113 1.00 0.00 N ATOM 581 CA ARG A 39 9.878 -4.610 0.937 1.00 0.00 C ATOM 582 C ARG A 39 11.283 -4.732 0.355 1.00 0.00 C ATOM 583 O ARG A 39 12.265 -4.350 0.990 1.00 0.00 O ATOM 584 CB ARG A 39 9.514 -5.888 1.694 1.00 0.00 C ATOM 585 CG ARG A 39 8.260 -5.757 2.543 1.00 0.00 C ATOM 586 CD ARG A 39 8.184 -6.851 3.596 1.00 0.00 C ATOM 587 NE ARG A 39 7.651 -6.356 4.862 1.00 0.00 N ATOM 588 CZ ARG A 39 8.341 -5.593 5.702 1.00 0.00 C ATOM 589 NH1 ARG A 39 9.586 -5.240 5.411 1.00 0.00 N ATOM 590 NH2 ARG A 39 7.788 -5.182 6.835 1.00 0.00 N ATOM 0 H ARG A 39 8.168 -5.050 -0.192 1.00 0.00 H new ATOM 0 HA ARG A 39 9.863 -3.769 1.631 1.00 0.00 H new ATOM 0 HB2 ARG A 39 9.374 -6.697 0.977 1.00 0.00 H new ATOM 0 HB3 ARG A 39 10.349 -6.171 2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 39 8.248 -4.781 3.029 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.379 -5.805 1.903 1.00 0.00 H new ATOM 0 HD2 ARG A 39 7.555 -7.663 3.231 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.178 -7.267 3.759 1.00 0.00 H new ATOM 0 HE ARG A 39 6.696 -6.610 5.115 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.015 -5.555 4.541 1.00 0.00 H new ATOM 0 HH12 ARG A 39 10.114 -4.654 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.831 -5.452 7.063 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.320 -4.596 7.479 1.00 0.00 H new ATOM 604 N SER A 40 11.370 -5.269 -0.858 1.00 0.00 N ATOM 605 CA SER A 40 12.655 -5.447 -1.525 1.00 0.00 C ATOM 606 C SER A 40 13.051 -4.186 -2.286 1.00 0.00 C ATOM 607 O SER A 40 14.235 -3.914 -2.486 1.00 0.00 O ATOM 608 CB SER A 40 12.595 -6.637 -2.484 1.00 0.00 C ATOM 609 OG SER A 40 13.676 -7.526 -2.262 1.00 0.00 O ATOM 0 H SER A 40 10.566 -5.588 -1.399 1.00 0.00 H new ATOM 0 HA SER A 40 13.409 -5.642 -0.762 1.00 0.00 H new ATOM 0 HB2 SER A 40 11.652 -7.167 -2.353 1.00 0.00 H new ATOM 0 HB3 SER A 40 12.619 -6.280 -3.514 1.00 0.00 H new ATOM 0 HG SER A 40 13.614 -8.279 -2.886 1.00 0.00 H new ATOM 615 N TRP A 41 12.052 -3.420 -2.709 1.00 0.00 N ATOM 616 CA TRP A 41 12.295 -2.186 -3.449 1.00 0.00 C ATOM 617 C TRP A 41 12.880 -1.112 -2.539 1.00 0.00 C ATOM 618 O TRP A 41 13.812 -0.403 -2.918 1.00 0.00 O ATOM 619 CB TRP A 41 10.997 -1.684 -4.084 1.00 0.00 C ATOM 620 CG TRP A 41 11.165 -0.405 -4.847 1.00 0.00 C ATOM 621 CD1 TRP A 41 11.194 0.860 -4.331 1.00 0.00 C ATOM 622 CD2 TRP A 41 11.326 -0.267 -6.262 1.00 0.00 C ATOM 623 NE1 TRP A 41 11.362 1.776 -5.341 1.00 0.00 N ATOM 624 CE2 TRP A 41 11.448 1.110 -6.535 1.00 0.00 C ATOM 625 CE3 TRP A 41 11.382 -1.171 -7.326 1.00 0.00 C ATOM 626 CZ2 TRP A 41 11.620 1.600 -7.827 1.00 0.00 C ATOM 627 CZ3 TRP A 41 11.553 -0.682 -8.607 1.00 0.00 C ATOM 628 CH2 TRP A 41 11.670 0.692 -8.849 1.00 0.00 C ATOM 0 H TRP A 41 11.066 -3.631 -2.553 1.00 0.00 H new ATOM 0 HA TRP A 41 13.017 -2.400 -4.237 1.00 0.00 H new ATOM 0 HB2 TRP A 41 10.609 -2.451 -4.755 1.00 0.00 H new ATOM 0 HB3 TRP A 41 10.252 -1.537 -3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 41 11.099 1.104 -3.283 1.00 0.00 H new ATOM 0 HE1 TRP A 41 11.414 2.788 -5.221 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.293 -2.233 -7.150 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 11.711 2.660 -8.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 11.597 -1.372 -9.437 1.00 0.00 H new ATOM 0 HH2 TRP A 41 11.802 1.042 -9.862 1.00 0.00 H new ATOM 639 N PHE A 42 12.325 -0.995 -1.337 1.00 0.00 N ATOM 640 CA PHE A 42 12.792 -0.006 -0.372 1.00 0.00 C ATOM 641 C PHE A 42 14.089 -0.462 0.290 1.00 0.00 C ATOM 642 O PHE A 42 14.790 0.332 0.918 1.00 0.00 O ATOM 643 CB PHE A 42 11.722 0.244 0.693 1.00 0.00 C ATOM 644 CG PHE A 42 10.485 0.903 0.156 1.00 0.00 C ATOM 645 CD1 PHE A 42 10.575 2.033 -0.642 1.00 0.00 C ATOM 646 CD2 PHE A 42 9.230 0.393 0.448 1.00 0.00 C ATOM 647 CE1 PHE A 42 9.438 2.641 -1.138 1.00 0.00 C ATOM 648 CE2 PHE A 42 8.090 0.998 -0.045 1.00 0.00 C ATOM 649 CZ PHE A 42 8.193 2.123 -0.839 1.00 0.00 C ATOM 0 H PHE A 42 11.551 -1.573 -1.008 1.00 0.00 H new ATOM 0 HA PHE A 42 12.986 0.924 -0.907 1.00 0.00 H new ATOM 0 HB2 PHE A 42 11.448 -0.706 1.151 1.00 0.00 H new ATOM 0 HB3 PHE A 42 12.144 0.868 1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 42 11.546 2.443 -0.879 1.00 0.00 H new ATOM 0 HD2 PHE A 42 9.142 -0.487 1.068 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.523 3.521 -1.759 1.00 0.00 H new ATOM 0 HE2 PHE A 42 7.118 0.591 0.191 1.00 0.00 H new ATOM 0 HZ PHE A 42 7.302 2.597 -1.225 1.00 0.00 H new ATOM 659 N GLN A 43 14.401 -1.746 0.146 1.00 0.00 N ATOM 660 CA GLN A 43 15.612 -2.308 0.732 1.00 0.00 C ATOM 661 C GLN A 43 16.856 -1.626 0.170 1.00 0.00 C ATOM 662 O GLN A 43 17.885 -1.539 0.840 1.00 0.00 O ATOM 663 CB GLN A 43 15.680 -3.813 0.469 1.00 0.00 C ATOM 664 CG GLN A 43 15.215 -4.657 1.645 1.00 0.00 C ATOM 665 CD GLN A 43 16.349 -5.416 2.304 1.00 0.00 C ATOM 666 OE1 GLN A 43 16.525 -5.360 3.521 1.00 0.00 O ATOM 667 NE2 GLN A 43 17.128 -6.131 1.500 1.00 0.00 N ATOM 0 H GLN A 43 13.832 -2.416 -0.371 1.00 0.00 H new ATOM 0 HA GLN A 43 15.579 -2.135 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 43 15.068 -4.049 -0.402 1.00 0.00 H new ATOM 0 HB3 GLN A 43 16.706 -4.084 0.221 1.00 0.00 H new ATOM 0 HG2 GLN A 43 14.737 -4.013 2.383 1.00 0.00 H new ATOM 0 HG3 GLN A 43 14.460 -5.365 1.303 1.00 0.00 H new ATOM 0 HE21 GLN A 43 16.946 -6.149 0.497 1.00 0.00 H new ATOM 0 HE22 GLN A 43 17.909 -6.662 1.886 1.00 0.00 H new ATOM 676 N ARG A 44 16.753 -1.143 -1.064 1.00 0.00 N ATOM 677 CA ARG A 44 17.870 -0.470 -1.717 1.00 0.00 C ATOM 678 C ARG A 44 17.540 0.995 -1.984 1.00 0.00 C ATOM 679 O ARG A 44 18.432 1.843 -2.031 1.00 0.00 O ATOM 680 CB ARG A 44 18.220 -1.172 -3.030 1.00 0.00 C ATOM 681 CG ARG A 44 17.954 -2.669 -3.010 1.00 0.00 C ATOM 682 CD ARG A 44 18.490 -3.347 -4.261 1.00 0.00 C ATOM 683 NE ARG A 44 17.449 -3.543 -5.266 1.00 0.00 N ATOM 684 CZ ARG A 44 17.548 -4.412 -6.266 1.00 0.00 C ATOM 685 NH1 ARG A 44 18.635 -5.162 -6.393 1.00 0.00 N ATOM 686 NH2 ARG A 44 16.558 -4.532 -7.142 1.00 0.00 N ATOM 0 H ARG A 44 15.908 -1.205 -1.632 1.00 0.00 H new ATOM 0 HA ARG A 44 18.730 -0.516 -1.049 1.00 0.00 H new ATOM 0 HB2 ARG A 44 17.645 -0.720 -3.838 1.00 0.00 H new ATOM 0 HB3 ARG A 44 19.273 -1.002 -3.254 1.00 0.00 H new ATOM 0 HG2 ARG A 44 18.419 -3.110 -2.128 1.00 0.00 H new ATOM 0 HG3 ARG A 44 16.882 -2.848 -2.929 1.00 0.00 H new ATOM 0 HD2 ARG A 44 19.293 -2.744 -4.684 1.00 0.00 H new ATOM 0 HD3 ARG A 44 18.922 -4.311 -3.994 1.00 0.00 H new ATOM 0 HE ARG A 44 16.600 -2.982 -5.196 1.00 0.00 H new ATOM 0 HH11 ARG A 44 19.398 -5.072 -5.722 1.00 0.00 H new ATOM 0 HH12 ARG A 44 18.708 -5.828 -7.162 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.721 -3.957 -7.048 1.00 0.00 H new ATOM 0 HH22 ARG A 44 16.634 -5.199 -7.910 1.00 0.00 H new ATOM 700 N GLN A 45 16.255 1.286 -2.158 1.00 0.00 N ATOM 701 CA GLN A 45 15.809 2.649 -2.422 1.00 0.00 C ATOM 702 C GLN A 45 14.804 3.105 -1.369 1.00 0.00 C ATOM 703 O GLN A 45 14.557 2.404 -0.389 1.00 0.00 O ATOM 704 CB GLN A 45 15.184 2.742 -3.815 1.00 0.00 C ATOM 705 CG GLN A 45 16.172 3.140 -4.899 1.00 0.00 C ATOM 706 CD GLN A 45 17.172 2.044 -5.209 1.00 0.00 C ATOM 707 OE1 GLN A 45 18.321 2.086 -4.545 1.00 0.00 O flip ATOM 708 NE2 GLN A 45 16.914 1.168 -6.034 1.00 0.00 N flip ATOM 0 H GLN A 45 15.504 0.596 -2.121 1.00 0.00 H new ATOM 0 HA GLN A 45 16.678 3.305 -2.377 1.00 0.00 H new ATOM 0 HB2 GLN A 45 14.744 1.778 -4.072 1.00 0.00 H new ATOM 0 HB3 GLN A 45 14.371 3.468 -3.792 1.00 0.00 H new ATOM 0 HG2 GLN A 45 15.626 3.395 -5.807 1.00 0.00 H new ATOM 0 HG3 GLN A 45 16.707 4.037 -4.586 1.00 0.00 H new ATOM 0 HE21 GLN A 45 16.018 1.174 -6.521 1.00 0.00 H new ATOM 0 HE22 GLN A 45 17.596 0.436 -6.230 1.00 0.00 H new ATOM 717 N GLN A 46 14.231 4.286 -1.579 1.00 0.00 N ATOM 718 CA GLN A 46 13.254 4.837 -0.646 1.00 0.00 C ATOM 719 C GLN A 46 12.220 5.685 -1.378 1.00 0.00 C ATOM 720 O GLN A 46 11.472 6.443 -0.760 1.00 0.00 O ATOM 721 CB GLN A 46 13.956 5.677 0.423 1.00 0.00 C ATOM 722 CG GLN A 46 13.790 7.175 0.226 1.00 0.00 C ATOM 723 CD GLN A 46 14.891 7.977 0.890 1.00 0.00 C ATOM 724 OE1 GLN A 46 15.355 7.634 1.978 1.00 0.00 O ATOM 725 NE2 GLN A 46 15.317 9.052 0.237 1.00 0.00 N ATOM 0 H GLN A 46 14.426 4.879 -2.386 1.00 0.00 H new ATOM 0 HA GLN A 46 12.739 4.005 -0.165 1.00 0.00 H new ATOM 0 HB2 GLN A 46 13.566 5.402 1.403 1.00 0.00 H new ATOM 0 HB3 GLN A 46 15.019 5.435 0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 46 13.776 7.398 -0.841 1.00 0.00 H new ATOM 0 HG3 GLN A 46 12.826 7.486 0.629 1.00 0.00 H new ATOM 0 HE21 GLN A 46 14.904 9.299 -0.662 1.00 0.00 H new ATOM 0 HE22 GLN A 46 16.057 9.630 0.635 1.00 0.00 H new ATOM 734 N THR A 47 12.183 5.554 -2.701 1.00 0.00 N ATOM 735 CA THR A 47 11.243 6.308 -3.518 1.00 0.00 C ATOM 736 C THR A 47 10.255 5.382 -4.217 1.00 0.00 C ATOM 737 O THR A 47 10.572 4.230 -4.515 1.00 0.00 O ATOM 738 CB THR A 47 11.973 7.156 -4.578 1.00 0.00 C ATOM 739 OG1 THR A 47 13.381 6.903 -4.522 1.00 0.00 O ATOM 740 CG2 THR A 47 11.709 8.638 -4.361 1.00 0.00 C ATOM 0 H THR A 47 12.795 4.931 -3.229 1.00 0.00 H new ATOM 0 HA THR A 47 10.701 6.971 -2.844 1.00 0.00 H new ATOM 0 HB THR A 47 11.593 6.876 -5.561 1.00 0.00 H new ATOM 0 HG1 THR A 47 13.838 7.444 -5.200 1.00 0.00 H new ATOM 0 HG21 THR A 47 12.234 9.216 -5.121 1.00 0.00 H new ATOM 0 HG22 THR A 47 10.639 8.831 -4.433 1.00 0.00 H new ATOM 0 HG23 THR A 47 12.064 8.930 -3.373 1.00 0.00 H new ATOM 748 N CYS A 48 9.055 5.892 -4.478 1.00 0.00 N ATOM 749 CA CYS A 48 8.020 5.110 -5.143 1.00 0.00 C ATOM 750 C CYS A 48 8.500 4.620 -6.506 1.00 0.00 C ATOM 751 O CYS A 48 9.140 5.348 -7.265 1.00 0.00 O ATOM 752 CB CYS A 48 6.748 5.944 -5.307 1.00 0.00 C ATOM 753 SG CYS A 48 5.211 5.034 -4.952 1.00 0.00 S ATOM 0 H CYS A 48 8.776 6.844 -4.239 1.00 0.00 H new ATOM 0 HA CYS A 48 7.800 4.242 -4.522 1.00 0.00 H new ATOM 0 HB2 CYS A 48 6.806 6.809 -4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 48 6.705 6.324 -6.328 1.00 0.00 H new ATOM 0 HG CYS A 48 4.447 5.754 -4.185 1.00 0.00 H new ATOM 758 N PRO A 49 8.183 3.356 -6.825 1.00 0.00 N ATOM 759 CA PRO A 49 8.570 2.740 -8.098 1.00 0.00 C ATOM 760 C PRO A 49 7.814 3.332 -9.282 1.00 0.00 C ATOM 761 O PRO A 49 7.978 2.891 -10.420 1.00 0.00 O ATOM 762 CB PRO A 49 8.198 1.268 -7.907 1.00 0.00 C ATOM 763 CG PRO A 49 7.113 1.280 -6.886 1.00 0.00 C ATOM 764 CD PRO A 49 7.422 2.431 -5.969 1.00 0.00 C ATOM 0 HA PRO A 49 9.624 2.901 -8.325 1.00 0.00 H new ATOM 0 HB2 PRO A 49 7.857 0.821 -8.841 1.00 0.00 H new ATOM 0 HB3 PRO A 49 9.054 0.684 -7.568 1.00 0.00 H new ATOM 0 HG2 PRO A 49 6.137 1.405 -7.355 1.00 0.00 H new ATOM 0 HG3 PRO A 49 7.084 0.339 -6.336 1.00 0.00 H new ATOM 0 HD2 PRO A 49 6.513 2.894 -5.586 1.00 0.00 H new ATOM 0 HD3 PRO A 49 8.005 2.111 -5.105 1.00 0.00 H new ATOM 772 N THR A 50 6.984 4.334 -9.008 1.00 0.00 N ATOM 773 CA THR A 50 6.202 4.985 -10.051 1.00 0.00 C ATOM 774 C THR A 50 6.261 6.503 -9.915 1.00 0.00 C ATOM 775 O THR A 50 6.547 7.212 -10.881 1.00 0.00 O ATOM 776 CB THR A 50 4.730 4.536 -10.013 1.00 0.00 C ATOM 777 OG1 THR A 50 4.054 4.970 -11.198 1.00 0.00 O ATOM 778 CG2 THR A 50 4.024 5.096 -8.787 1.00 0.00 C ATOM 0 H THR A 50 6.836 4.712 -8.072 1.00 0.00 H new ATOM 0 HA THR A 50 6.640 4.690 -11.005 1.00 0.00 H new ATOM 0 HB THR A 50 4.707 3.448 -9.960 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.119 4.679 -11.166 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.985 4.765 -8.782 1.00 0.00 H new ATOM 0 HG22 THR A 50 4.523 4.740 -7.886 1.00 0.00 H new ATOM 0 HG23 THR A 50 4.058 6.185 -8.814 1.00 0.00 H new ATOM 786 N CYS A 51 5.992 6.996 -8.711 1.00 0.00 N ATOM 787 CA CYS A 51 6.015 8.430 -8.448 1.00 0.00 C ATOM 788 C CYS A 51 7.319 8.837 -7.768 1.00 0.00 C ATOM 789 O CYS A 51 7.558 10.019 -7.517 1.00 0.00 O ATOM 790 CB CYS A 51 4.825 8.829 -7.575 1.00 0.00 C ATOM 791 SG CYS A 51 5.057 8.487 -5.800 1.00 0.00 S ATOM 0 H CYS A 51 5.755 6.423 -7.901 1.00 0.00 H new ATOM 0 HA CYS A 51 5.946 8.951 -9.403 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.632 9.894 -7.707 1.00 0.00 H new ATOM 0 HB3 CYS A 51 3.939 8.299 -7.923 1.00 0.00 H new ATOM 0 HG CYS A 51 4.105 7.707 -5.380 1.00 0.00 H new ATOM 796 N ARG A 52 8.158 7.850 -7.469 1.00 0.00 N ATOM 797 CA ARG A 52 9.436 8.106 -6.817 1.00 0.00 C ATOM 798 C ARG A 52 9.324 9.271 -5.838 1.00 0.00 C ATOM 799 O ARG A 52 9.996 10.290 -5.992 1.00 0.00 O ATOM 800 CB ARG A 52 10.515 8.403 -7.859 1.00 0.00 C ATOM 801 CG ARG A 52 10.428 7.520 -9.095 1.00 0.00 C ATOM 802 CD ARG A 52 11.699 7.600 -9.926 1.00 0.00 C ATOM 803 NE ARG A 52 11.691 6.643 -11.029 1.00 0.00 N ATOM 804 CZ ARG A 52 11.762 5.328 -10.862 1.00 0.00 C ATOM 805 NH1 ARG A 52 11.845 4.815 -9.642 1.00 0.00 N ATOM 806 NH2 ARG A 52 11.750 4.522 -11.915 1.00 0.00 N ATOM 0 H ARG A 52 7.975 6.866 -7.668 1.00 0.00 H new ATOM 0 HA ARG A 52 9.716 7.212 -6.260 1.00 0.00 H new ATOM 0 HB2 ARG A 52 10.438 9.447 -8.162 1.00 0.00 H new ATOM 0 HB3 ARG A 52 11.496 8.276 -7.401 1.00 0.00 H new ATOM 0 HG2 ARG A 52 10.253 6.487 -8.794 1.00 0.00 H new ATOM 0 HG3 ARG A 52 9.575 7.824 -9.702 1.00 0.00 H new ATOM 0 HD2 ARG A 52 11.810 8.609 -10.322 1.00 0.00 H new ATOM 0 HD3 ARG A 52 12.562 7.411 -9.288 1.00 0.00 H new ATOM 0 HE ARG A 52 11.627 7.005 -11.980 1.00 0.00 H new ATOM 0 HH11 ARG A 52 11.854 5.431 -8.829 1.00 0.00 H new ATOM 0 HH12 ARG A 52 11.899 3.804 -9.516 1.00 0.00 H new ATOM 0 HH21 ARG A 52 11.686 4.912 -12.855 1.00 0.00 H new ATOM 0 HH22 ARG A 52 11.805 3.512 -11.785 1.00 0.00 H new ATOM 820 N MET A 53 8.470 9.112 -4.833 1.00 0.00 N ATOM 821 CA MET A 53 8.270 10.151 -3.829 1.00 0.00 C ATOM 822 C MET A 53 8.513 9.606 -2.426 1.00 0.00 C ATOM 823 O MET A 53 7.803 8.710 -1.967 1.00 0.00 O ATOM 824 CB MET A 53 6.854 10.723 -3.929 1.00 0.00 C ATOM 825 CG MET A 53 6.681 12.046 -3.203 1.00 0.00 C ATOM 826 SD MET A 53 5.922 11.853 -1.579 1.00 0.00 S ATOM 827 CE MET A 53 4.373 11.068 -2.019 1.00 0.00 C ATOM 0 H MET A 53 7.905 8.274 -4.692 1.00 0.00 H new ATOM 0 HA MET A 53 8.989 10.947 -4.020 1.00 0.00 H new ATOM 0 HB2 MET A 53 6.599 10.859 -4.980 1.00 0.00 H new ATOM 0 HB3 MET A 53 6.149 9.999 -3.521 1.00 0.00 H new ATOM 0 HG2 MET A 53 7.654 12.524 -3.090 1.00 0.00 H new ATOM 0 HG3 MET A 53 6.067 12.711 -3.810 1.00 0.00 H new ATOM 0 HE1 MET A 53 3.624 11.291 -1.260 1.00 0.00 H new ATOM 0 HE2 MET A 53 4.035 11.445 -2.984 1.00 0.00 H new ATOM 0 HE3 MET A 53 4.517 9.989 -2.081 1.00 0.00 H new