USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 325 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 37 THR OG1 : rot -54:sc= 0.683 USER MOD Set 1.2: A 43 HIS :FLIP no HD1:sc= -13.4! C(o=-13!,f=-13!) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -7.36! C(o=-9.6!,f=-14!) USER MOD Set 2.2: A 36 TYR OH : rot 130:sc= -2.28 USER MOD Set 3.1: A 32 CYS SG : rot -88:sc= -0.415! USER MOD Set 3.2: A 41 CYS SG : rot -120:sc= -6.62! USER MOD Set 4.1: A 6 CYS SG : rot 149:sc= 0.274! USER MOD Set 4.2: A 11 ASN : amide:sc= -0.66 K(o=-2.3,f=-5.8!) USER MOD Set 4.3: A 14 CYS SG : rot -159:sc= -1.65! USER MOD Set 4.4: A 19 CYS SG : rot -135:sc= -0.338! USER MOD Set 4.5: A 30 CYS SG : rot -139:sc= 0.107! USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 102:sc= 1.26 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -128:sc= 1.14 USER MOD Single : A 18 GLN : amide:sc= -0.0834 K(o=-0.083,f=-0.63) USER MOD Single : A 21 TYR OH : rot 30:sc= -0.131 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 49:sc= 0.709 USER MOD Single : A 27 GLN : amide:sc= -4.93! C(o=-4.9!,f=-8.6!) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N SER A 2 -7.504 14.098 -3.268 1.00 0.00 N ATOM 20 CA SER A 2 -6.263 14.687 -2.692 1.00 0.00 C ATOM 21 C SER A 2 -5.372 13.589 -2.104 1.00 0.00 C ATOM 22 O SER A 2 -5.105 13.562 -0.919 1.00 0.00 O ATOM 23 CB SER A 2 -6.744 15.631 -1.591 1.00 0.00 C ATOM 24 OG SER A 2 -6.038 16.861 -1.683 1.00 0.00 O ATOM 0 HA SER A 2 -5.669 15.206 -3.445 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.815 15.806 -1.689 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.583 15.179 -0.613 1.00 0.00 H new ATOM 0 HG SER A 2 -6.346 17.469 -0.979 1.00 0.00 H new ATOM 30 N ILE A 3 -4.904 12.688 -2.924 1.00 0.00 N ATOM 31 CA ILE A 3 -4.025 11.599 -2.409 1.00 0.00 C ATOM 32 C ILE A 3 -2.599 12.120 -2.234 1.00 0.00 C ATOM 33 O ILE A 3 -2.181 13.054 -2.889 1.00 0.00 O ATOM 34 CB ILE A 3 -4.065 10.510 -3.478 1.00 0.00 C ATOM 35 CG1 ILE A 3 -3.358 9.261 -2.949 1.00 0.00 C ATOM 36 CG2 ILE A 3 -3.352 11.004 -4.739 1.00 0.00 C ATOM 37 CD1 ILE A 3 -4.401 8.242 -2.488 1.00 0.00 C ATOM 0 H ILE A 3 -5.092 12.658 -3.926 1.00 0.00 H new ATOM 0 HA ILE A 3 -4.356 11.226 -1.439 1.00 0.00 H new ATOM 0 HB ILE A 3 -5.101 10.272 -3.719 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.730 8.828 -3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.701 9.525 -2.120 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.381 10.226 -5.502 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.852 11.898 -5.113 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.315 11.241 -4.501 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -3.898 7.352 -2.111 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -5.010 8.678 -1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -5.040 7.969 -3.328 1.00 0.00 H new ATOM 49 N THR A 4 -1.850 11.525 -1.350 1.00 0.00 N ATOM 50 CA THR A 4 -0.452 11.985 -1.129 1.00 0.00 C ATOM 51 C THR A 4 0.491 10.784 -1.027 1.00 0.00 C ATOM 52 O THR A 4 0.067 9.666 -0.803 1.00 0.00 O ATOM 53 CB THR A 4 -0.493 12.743 0.196 1.00 0.00 C ATOM 54 OG1 THR A 4 -1.739 13.416 0.318 1.00 0.00 O ATOM 55 CG2 THR A 4 0.647 13.763 0.242 1.00 0.00 C ATOM 0 H THR A 4 -2.146 10.739 -0.770 1.00 0.00 H new ATOM 0 HA THR A 4 -0.088 12.607 -1.947 1.00 0.00 H new ATOM 0 HB THR A 4 -0.378 12.038 1.019 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.326 12.911 0.918 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.615 14.302 1.189 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.602 13.246 0.151 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.537 14.469 -0.581 1.00 0.00 H new ATOM 63 N LYS A 5 1.765 11.008 -1.190 1.00 0.00 N ATOM 64 CA LYS A 5 2.740 9.890 -1.104 1.00 0.00 C ATOM 65 C LYS A 5 3.293 9.782 0.321 1.00 0.00 C ATOM 66 O LYS A 5 2.916 10.529 1.201 1.00 0.00 O ATOM 67 CB LYS A 5 3.845 10.269 -2.088 1.00 0.00 C ATOM 68 CG LYS A 5 4.716 11.378 -1.490 1.00 0.00 C ATOM 69 CD LYS A 5 5.032 12.418 -2.567 1.00 0.00 C ATOM 70 CE LYS A 5 5.875 11.772 -3.669 1.00 0.00 C ATOM 71 NZ LYS A 5 6.858 12.819 -4.066 1.00 0.00 N ATOM 0 H LYS A 5 2.173 11.923 -1.380 1.00 0.00 H new ATOM 0 HA LYS A 5 2.295 8.924 -1.341 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.457 9.396 -2.315 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.408 10.605 -3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.199 11.850 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.640 10.956 -1.095 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.108 12.815 -2.987 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.570 13.259 -2.129 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.378 10.875 -3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.256 11.471 -4.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.473 12.450 -4.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.351 13.658 -4.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.438 13.081 -3.243 1.00 0.00 H new ATOM 85 N CYS A 6 4.184 8.858 0.554 1.00 0.00 N ATOM 86 CA CYS A 6 4.758 8.708 1.921 1.00 0.00 C ATOM 87 C CYS A 6 6.230 9.127 1.927 1.00 0.00 C ATOM 88 O CYS A 6 6.701 9.784 1.020 1.00 0.00 O ATOM 89 CB CYS A 6 4.621 7.220 2.249 1.00 0.00 C ATOM 90 SG CYS A 6 2.941 6.886 2.836 1.00 0.00 S ATOM 0 H CYS A 6 4.539 8.202 -0.141 1.00 0.00 H new ATOM 0 HA CYS A 6 4.248 9.334 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.835 6.620 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.347 6.936 3.010 1.00 0.00 H new ATOM 0 HG CYS A 6 2.595 5.679 2.499 1.00 0.00 H new ATOM 95 N SER A 7 6.960 8.751 2.941 1.00 0.00 N ATOM 96 CA SER A 7 8.401 9.130 3.003 1.00 0.00 C ATOM 97 C SER A 7 9.242 7.934 3.456 1.00 0.00 C ATOM 98 O SER A 7 8.829 6.796 3.347 1.00 0.00 O ATOM 99 CB SER A 7 8.471 10.254 4.034 1.00 0.00 C ATOM 100 OG SER A 7 9.439 11.209 3.622 1.00 0.00 O ATOM 0 H SER A 7 6.622 8.198 3.729 1.00 0.00 H new ATOM 0 HA SER A 7 8.788 9.442 2.033 1.00 0.00 H new ATOM 0 HB2 SER A 7 7.496 10.729 4.138 1.00 0.00 H new ATOM 0 HB3 SER A 7 8.735 9.850 5.012 1.00 0.00 H new ATOM 0 HG SER A 7 9.485 11.933 4.281 1.00 0.00 H new ATOM 106 N SER A 8 10.418 8.181 3.963 1.00 0.00 N ATOM 107 CA SER A 8 11.282 7.055 4.423 1.00 0.00 C ATOM 108 C SER A 8 10.864 6.610 5.827 1.00 0.00 C ATOM 109 O SER A 8 10.094 7.271 6.495 1.00 0.00 O ATOM 110 CB SER A 8 12.699 7.625 4.439 1.00 0.00 C ATOM 111 OG SER A 8 12.947 8.235 5.699 1.00 0.00 O ATOM 0 H SER A 8 10.819 9.112 4.079 1.00 0.00 H new ATOM 0 HA SER A 8 11.203 6.181 3.777 1.00 0.00 H new ATOM 0 HB2 SER A 8 13.424 6.832 4.257 1.00 0.00 H new ATOM 0 HB3 SER A 8 12.818 8.355 3.639 1.00 0.00 H new ATOM 0 HG SER A 8 13.856 8.600 5.712 1.00 0.00 H new ATOM 117 N ASP A 9 11.366 5.494 6.282 1.00 0.00 N ATOM 118 CA ASP A 9 10.996 5.011 7.643 1.00 0.00 C ATOM 119 C ASP A 9 9.481 5.103 7.847 1.00 0.00 C ATOM 120 O ASP A 9 9.000 5.177 8.960 1.00 0.00 O ATOM 121 CB ASP A 9 11.725 5.947 8.608 1.00 0.00 C ATOM 122 CG ASP A 9 12.539 5.122 9.606 1.00 0.00 C ATOM 123 OD1 ASP A 9 13.245 4.229 9.170 1.00 0.00 O ATOM 124 OD2 ASP A 9 12.439 5.395 10.791 1.00 0.00 O ATOM 0 H ASP A 9 12.016 4.897 5.771 1.00 0.00 H new ATOM 0 HA ASP A 9 11.273 3.968 7.799 1.00 0.00 H new ATOM 0 HB2 ASP A 9 12.382 6.617 8.054 1.00 0.00 H new ATOM 0 HB3 ASP A 9 11.006 6.571 9.138 1.00 0.00 H new ATOM 129 N MET A 10 8.726 5.098 6.783 1.00 0.00 N ATOM 130 CA MET A 10 7.244 5.185 6.921 1.00 0.00 C ATOM 131 C MET A 10 6.582 3.955 6.292 1.00 0.00 C ATOM 132 O MET A 10 5.374 3.814 6.302 1.00 0.00 O ATOM 133 CB MET A 10 6.847 6.453 6.164 1.00 0.00 C ATOM 134 CG MET A 10 5.951 7.318 7.052 1.00 0.00 C ATOM 135 SD MET A 10 6.818 7.706 8.592 1.00 0.00 S ATOM 136 CE MET A 10 5.737 9.054 9.128 1.00 0.00 C ATOM 0 H MET A 10 9.070 5.038 5.825 1.00 0.00 H new ATOM 0 HA MET A 10 6.928 5.219 7.964 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.738 7.011 5.875 1.00 0.00 H new ATOM 0 HB3 MET A 10 6.323 6.191 5.245 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.684 8.238 6.531 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.021 6.793 7.269 1.00 0.00 H new ATOM 0 HE1 MET A 10 6.094 9.450 10.079 1.00 0.00 H new ATOM 0 HE2 MET A 10 5.744 9.846 8.379 1.00 0.00 H new ATOM 0 HE3 MET A 10 4.721 8.679 9.250 1.00 0.00 H new ATOM 146 N ASN A 11 7.363 3.065 5.742 1.00 0.00 N ATOM 147 CA ASN A 11 6.778 1.846 5.113 1.00 0.00 C ATOM 148 C ASN A 11 7.321 0.587 5.792 1.00 0.00 C ATOM 149 O ASN A 11 8.428 0.158 5.534 1.00 0.00 O ATOM 150 CB ASN A 11 7.227 1.904 3.652 1.00 0.00 C ATOM 151 CG ASN A 11 6.733 0.656 2.917 1.00 0.00 C ATOM 152 OD1 ASN A 11 6.048 -0.169 3.488 1.00 0.00 O ATOM 153 ND2 ASN A 11 7.057 0.480 1.665 1.00 0.00 N ATOM 0 H ASN A 11 8.380 3.129 5.701 1.00 0.00 H new ATOM 0 HA ASN A 11 5.693 1.812 5.206 1.00 0.00 H new ATOM 0 HB2 ASN A 11 6.832 2.801 3.174 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.314 1.966 3.597 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.735 -0.350 1.167 1.00 0.00 H new ATOM 0 HD22 ASN A 11 7.632 1.172 1.185 1.00 0.00 H new ATOM 160 N GLY A 12 6.549 -0.008 6.660 1.00 0.00 N ATOM 161 CA GLY A 12 7.020 -1.240 7.355 1.00 0.00 C ATOM 162 C GLY A 12 5.872 -2.249 7.436 1.00 0.00 C ATOM 163 O GLY A 12 5.915 -3.191 8.203 1.00 0.00 O ATOM 0 H GLY A 12 5.613 0.305 6.918 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.863 -1.674 6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.373 -0.993 8.356 1.00 0.00 H new ATOM 167 N TYR A 13 4.847 -2.059 6.653 1.00 0.00 N ATOM 168 CA TYR A 13 3.697 -3.007 6.687 1.00 0.00 C ATOM 169 C TYR A 13 3.580 -3.747 5.353 1.00 0.00 C ATOM 170 O TYR A 13 3.540 -4.960 5.306 1.00 0.00 O ATOM 171 CB TYR A 13 2.467 -2.131 6.918 1.00 0.00 C ATOM 172 CG TYR A 13 1.217 -2.959 6.743 1.00 0.00 C ATOM 173 CD1 TYR A 13 0.905 -3.959 7.673 1.00 0.00 C ATOM 174 CD2 TYR A 13 0.370 -2.729 5.652 1.00 0.00 C ATOM 175 CE1 TYR A 13 -0.253 -4.728 7.511 1.00 0.00 C ATOM 176 CE2 TYR A 13 -0.789 -3.498 5.492 1.00 0.00 C ATOM 177 CZ TYR A 13 -1.100 -4.497 6.420 1.00 0.00 C ATOM 178 OH TYR A 13 -2.243 -5.254 6.261 1.00 0.00 O ATOM 0 H TYR A 13 4.755 -1.289 5.991 1.00 0.00 H new ATOM 0 HA TYR A 13 3.812 -3.764 7.463 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.495 -1.704 7.920 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.465 -1.297 6.216 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.558 -4.136 8.515 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.611 -1.959 4.934 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.493 -5.500 8.227 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.443 -3.320 4.651 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.261 -5.634 5.358 1.00 0.00 H new ATOM 188 N CYS A 14 3.522 -3.025 4.269 1.00 0.00 N ATOM 189 CA CYS A 14 3.402 -3.688 2.939 1.00 0.00 C ATOM 190 C CYS A 14 4.784 -3.892 2.311 1.00 0.00 C ATOM 191 O CYS A 14 5.535 -2.956 2.119 1.00 0.00 O ATOM 192 CB CYS A 14 2.561 -2.733 2.090 1.00 0.00 C ATOM 193 SG CYS A 14 3.370 -1.114 2.014 1.00 0.00 S ATOM 0 H CYS A 14 3.552 -2.006 4.246 1.00 0.00 H new ATOM 0 HA CYS A 14 2.945 -4.675 3.016 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.438 -3.137 1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.564 -2.633 2.518 1.00 0.00 H new ATOM 0 HG CYS A 14 2.496 -0.207 1.691 1.00 0.00 H new ATOM 198 N LEU A 15 5.123 -5.111 1.986 1.00 0.00 N ATOM 199 CA LEU A 15 6.455 -5.377 1.365 1.00 0.00 C ATOM 200 C LEU A 15 6.357 -5.290 -0.163 1.00 0.00 C ATOM 201 O LEU A 15 7.213 -4.731 -0.818 1.00 0.00 O ATOM 202 CB LEU A 15 6.830 -6.803 1.790 1.00 0.00 C ATOM 203 CG LEU A 15 6.703 -6.964 3.309 1.00 0.00 C ATOM 204 CD1 LEU A 15 7.509 -8.184 3.756 1.00 0.00 C ATOM 205 CD2 LEU A 15 7.241 -5.715 4.015 1.00 0.00 C ATOM 0 H LEU A 15 4.536 -5.934 2.123 1.00 0.00 H new ATOM 0 HA LEU A 15 7.201 -4.649 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.181 -7.521 1.287 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.851 -7.024 1.479 1.00 0.00 H new ATOM 0 HG LEU A 15 5.653 -7.098 3.569 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.421 -8.302 4.836 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.124 -9.076 3.261 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.557 -8.045 3.490 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.147 -5.838 5.094 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.290 -5.574 3.756 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.669 -4.843 3.698 1.00 0.00 H new ATOM 217 N HIS A 16 5.321 -5.846 -0.733 1.00 0.00 N ATOM 218 CA HIS A 16 5.167 -5.807 -2.218 1.00 0.00 C ATOM 219 C HIS A 16 4.014 -4.876 -2.605 1.00 0.00 C ATOM 220 O HIS A 16 2.884 -5.300 -2.746 1.00 0.00 O ATOM 221 CB HIS A 16 4.845 -7.250 -2.620 1.00 0.00 C ATOM 222 CG HIS A 16 5.750 -8.192 -1.877 1.00 0.00 C ATOM 223 ND1 HIS A 16 5.560 -8.482 -0.538 1.00 0.00 N ATOM 224 CD2 HIS A 16 6.857 -8.906 -2.263 1.00 0.00 C ATOM 225 CE1 HIS A 16 6.529 -9.333 -0.164 1.00 0.00 C ATOM 226 NE2 HIS A 16 7.349 -9.628 -1.178 1.00 0.00 N ATOM 0 H HIS A 16 4.573 -6.327 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 16 6.061 -5.433 -2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 16 3.803 -7.477 -2.395 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.974 -7.377 -3.695 1.00 0.00 H new ATOM 0 HD2 HIS A 16 7.282 -8.908 -3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 16 6.633 -9.731 0.835 1.00 0.00 H new ATOM 0 HE2 HIS A 16 8.159 -10.247 -1.161 1.00 0.00 H new ATOM 234 N GLY A 17 4.288 -3.613 -2.777 1.00 0.00 N ATOM 235 CA GLY A 17 3.203 -2.664 -3.154 1.00 0.00 C ATOM 236 C GLY A 17 3.734 -1.230 -3.103 1.00 0.00 C ATOM 237 O GLY A 17 4.923 -1.000 -3.013 1.00 0.00 O ATOM 0 H GLY A 17 5.214 -3.197 -2.673 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.839 -2.892 -4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.358 -2.774 -2.475 1.00 0.00 H new ATOM 241 N GLN A 18 2.859 -0.261 -3.162 1.00 0.00 N ATOM 242 CA GLN A 18 3.313 1.161 -3.118 1.00 0.00 C ATOM 243 C GLN A 18 2.637 1.901 -1.958 1.00 0.00 C ATOM 244 O GLN A 18 1.611 1.485 -1.456 1.00 0.00 O ATOM 245 CB GLN A 18 2.881 1.755 -4.458 1.00 0.00 C ATOM 246 CG GLN A 18 4.117 2.038 -5.313 1.00 0.00 C ATOM 247 CD GLN A 18 4.070 3.480 -5.820 1.00 0.00 C ATOM 248 OE1 GLN A 18 3.013 3.993 -6.132 1.00 0.00 O ATOM 249 NE2 GLN A 18 5.178 4.162 -5.916 1.00 0.00 N ATOM 0 H GLN A 18 1.850 -0.392 -3.239 1.00 0.00 H new ATOM 0 HA GLN A 18 4.388 1.246 -2.961 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.217 1.064 -4.977 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.319 2.675 -4.296 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.022 1.877 -4.727 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.155 1.347 -6.155 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.065 3.733 -5.654 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.157 5.125 -6.253 1.00 0.00 H new ATOM 258 N CYS A 19 3.208 2.995 -1.526 1.00 0.00 N ATOM 259 CA CYS A 19 2.604 3.762 -0.396 1.00 0.00 C ATOM 260 C CYS A 19 1.812 4.963 -0.925 1.00 0.00 C ATOM 261 O CYS A 19 2.136 5.530 -1.950 1.00 0.00 O ATOM 262 CB CYS A 19 3.793 4.230 0.443 1.00 0.00 C ATOM 263 SG CYS A 19 3.416 4.012 2.199 1.00 0.00 S ATOM 0 H CYS A 19 4.067 3.391 -1.907 1.00 0.00 H new ATOM 0 HA CYS A 19 1.906 3.158 0.184 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.685 3.662 0.178 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.009 5.278 0.234 1.00 0.00 H new ATOM 0 HG CYS A 19 3.778 5.074 2.856 1.00 0.00 H new ATOM 268 N ILE A 20 0.775 5.352 -0.231 1.00 0.00 N ATOM 269 CA ILE A 20 -0.048 6.518 -0.687 1.00 0.00 C ATOM 270 C ILE A 20 -0.756 7.149 0.519 1.00 0.00 C ATOM 271 O ILE A 20 -0.501 6.794 1.651 1.00 0.00 O ATOM 272 CB ILE A 20 -1.089 5.950 -1.670 1.00 0.00 C ATOM 273 CG1 ILE A 20 -0.551 4.695 -2.369 1.00 0.00 C ATOM 274 CG2 ILE A 20 -1.415 7.002 -2.730 1.00 0.00 C ATOM 275 CD1 ILE A 20 -1.643 4.099 -3.259 1.00 0.00 C ATOM 0 H ILE A 20 0.459 4.913 0.634 1.00 0.00 H new ATOM 0 HA ILE A 20 0.565 7.286 -1.159 1.00 0.00 H new ATOM 0 HB ILE A 20 -1.985 5.687 -1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 20 0.324 4.946 -2.968 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.231 3.962 -1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.152 6.601 -3.426 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.819 7.892 -2.247 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.507 7.264 -3.274 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.261 3.207 -3.756 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.505 3.833 -2.648 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -1.942 4.832 -4.008 1.00 0.00 H new ATOM 287 N TYR A 21 -1.649 8.076 0.288 1.00 0.00 N ATOM 288 CA TYR A 21 -2.375 8.710 1.427 1.00 0.00 C ATOM 289 C TYR A 21 -3.809 9.039 1.004 1.00 0.00 C ATOM 290 O TYR A 21 -4.043 9.571 -0.062 1.00 0.00 O ATOM 291 CB TYR A 21 -1.597 9.987 1.742 1.00 0.00 C ATOM 292 CG TYR A 21 -2.381 10.820 2.728 1.00 0.00 C ATOM 293 CD1 TYR A 21 -3.417 11.647 2.278 1.00 0.00 C ATOM 294 CD2 TYR A 21 -2.073 10.762 4.093 1.00 0.00 C ATOM 295 CE1 TYR A 21 -4.148 12.415 3.193 1.00 0.00 C ATOM 296 CE2 TYR A 21 -2.803 11.532 5.007 1.00 0.00 C ATOM 297 CZ TYR A 21 -3.839 12.358 4.557 1.00 0.00 C ATOM 298 OH TYR A 21 -4.559 13.116 5.460 1.00 0.00 O ATOM 0 H TYR A 21 -1.906 8.420 -0.637 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.437 8.057 2.297 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.620 9.738 2.155 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.422 10.554 0.828 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.653 11.693 1.225 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.274 10.124 4.440 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.949 13.051 2.846 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.566 11.488 6.060 1.00 0.00 H new ATOM 0 HH TYR A 21 -5.473 13.239 5.128 1.00 0.00 H new ATOM 308 N LEU A 22 -4.774 8.712 1.822 1.00 0.00 N ATOM 309 CA LEU A 22 -6.193 8.996 1.444 1.00 0.00 C ATOM 310 C LEU A 22 -6.698 10.276 2.120 1.00 0.00 C ATOM 311 O LEU A 22 -6.442 10.520 3.282 1.00 0.00 O ATOM 312 CB LEU A 22 -6.976 7.779 1.939 1.00 0.00 C ATOM 313 CG LEU A 22 -7.215 6.813 0.776 1.00 0.00 C ATOM 314 CD1 LEU A 22 -8.317 7.363 -0.130 1.00 0.00 C ATOM 315 CD2 LEU A 22 -5.927 6.649 -0.036 1.00 0.00 C ATOM 0 H LEU A 22 -4.645 8.264 2.729 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.306 9.155 0.372 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.424 7.277 2.734 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.929 8.095 2.364 1.00 0.00 H new ATOM 0 HG LEU A 22 -7.518 5.844 1.174 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -8.486 6.674 -0.957 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -9.238 7.474 0.443 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -8.015 8.334 -0.522 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.103 5.960 -0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.619 7.618 -0.430 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.140 6.252 0.606 1.00 0.00 H new ATOM 327 N VAL A 23 -7.418 11.093 1.395 1.00 0.00 N ATOM 328 CA VAL A 23 -7.945 12.358 1.990 1.00 0.00 C ATOM 329 C VAL A 23 -9.329 12.127 2.603 1.00 0.00 C ATOM 330 O VAL A 23 -9.734 12.817 3.518 1.00 0.00 O ATOM 331 CB VAL A 23 -8.036 13.344 0.830 1.00 0.00 C ATOM 332 CG1 VAL A 23 -8.942 12.774 -0.262 1.00 0.00 C ATOM 333 CG2 VAL A 23 -8.616 14.665 1.341 1.00 0.00 C ATOM 0 H VAL A 23 -7.664 10.939 0.417 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.302 12.728 2.789 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.042 13.514 0.416 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.004 13.481 -1.089 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.530 11.831 -0.621 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.939 12.603 0.145 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -8.684 15.375 0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -9.610 14.491 1.753 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -7.967 15.071 2.117 1.00 0.00 H new ATOM 343 N ASP A 24 -10.054 11.157 2.118 1.00 0.00 N ATOM 344 CA ASP A 24 -11.404 10.885 2.690 1.00 0.00 C ATOM 345 C ASP A 24 -11.245 10.126 4.010 1.00 0.00 C ATOM 346 O ASP A 24 -12.195 9.874 4.723 1.00 0.00 O ATOM 347 CB ASP A 24 -12.113 10.015 1.650 1.00 0.00 C ATOM 348 CG ASP A 24 -11.312 8.731 1.427 1.00 0.00 C ATOM 349 OD1 ASP A 24 -10.410 8.476 2.210 1.00 0.00 O ATOM 350 OD2 ASP A 24 -11.612 8.025 0.478 1.00 0.00 O ATOM 0 H ASP A 24 -9.772 10.543 1.354 1.00 0.00 H new ATOM 0 HA ASP A 24 -11.967 11.795 2.897 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -13.121 9.773 1.988 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -12.214 10.561 0.712 1.00 0.00 H new ATOM 355 N MET A 25 -10.031 9.780 4.337 1.00 0.00 N ATOM 356 CA MET A 25 -9.750 9.058 5.604 1.00 0.00 C ATOM 357 C MET A 25 -8.282 9.287 5.957 1.00 0.00 C ATOM 358 O MET A 25 -7.483 8.376 5.929 1.00 0.00 O ATOM 359 CB MET A 25 -10.015 7.583 5.296 1.00 0.00 C ATOM 360 CG MET A 25 -11.499 7.276 5.505 1.00 0.00 C ATOM 361 SD MET A 25 -11.723 5.491 5.697 1.00 0.00 S ATOM 362 CE MET A 25 -12.594 5.202 4.138 1.00 0.00 C ATOM 0 H MET A 25 -9.208 9.972 3.766 1.00 0.00 H new ATOM 0 HA MET A 25 -10.360 9.392 6.443 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.727 7.358 4.269 1.00 0.00 H new ATOM 0 HB3 MET A 25 -9.407 6.951 5.943 1.00 0.00 H new ATOM 0 HG2 MET A 25 -11.868 7.797 6.388 1.00 0.00 H new ATOM 0 HG3 MET A 25 -12.079 7.637 4.656 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.835 4.143 4.047 1.00 0.00 H new ATOM 0 HE2 MET A 25 -13.514 5.786 4.122 1.00 0.00 H new ATOM 0 HE3 MET A 25 -11.959 5.503 3.305 1.00 0.00 H new ATOM 372 N SER A 26 -7.935 10.518 6.250 1.00 0.00 N ATOM 373 CA SER A 26 -6.518 10.876 6.575 1.00 0.00 C ATOM 374 C SER A 26 -5.767 9.705 7.211 1.00 0.00 C ATOM 375 O SER A 26 -5.698 9.572 8.418 1.00 0.00 O ATOM 376 CB SER A 26 -6.624 12.045 7.553 1.00 0.00 C ATOM 377 OG SER A 26 -7.393 11.647 8.680 1.00 0.00 O ATOM 0 H SER A 26 -8.586 11.303 6.278 1.00 0.00 H new ATOM 0 HA SER A 26 -5.956 11.132 5.677 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.630 12.360 7.870 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.089 12.901 7.065 1.00 0.00 H new ATOM 0 HG SER A 26 -7.060 10.789 9.017 1.00 0.00 H new ATOM 383 N GLN A 27 -5.198 8.862 6.395 1.00 0.00 N ATOM 384 CA GLN A 27 -4.436 7.697 6.919 1.00 0.00 C ATOM 385 C GLN A 27 -3.504 7.167 5.828 1.00 0.00 C ATOM 386 O GLN A 27 -3.526 7.626 4.700 1.00 0.00 O ATOM 387 CB GLN A 27 -5.495 6.655 7.294 1.00 0.00 C ATOM 388 CG GLN A 27 -6.021 5.971 6.031 1.00 0.00 C ATOM 389 CD GLN A 27 -7.508 5.656 6.204 1.00 0.00 C ATOM 390 OE1 GLN A 27 -8.088 5.957 7.228 1.00 0.00 O ATOM 391 NE2 GLN A 27 -8.153 5.060 5.240 1.00 0.00 N ATOM 0 H GLN A 27 -5.229 8.932 5.378 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.815 7.951 7.778 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.066 5.914 7.968 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -6.316 7.134 7.828 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.873 6.618 5.166 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.463 5.054 5.842 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.666 4.807 4.380 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -9.145 4.846 5.346 1.00 0.00 H new ATOM 400 N ASN A 28 -2.686 6.206 6.153 1.00 0.00 N ATOM 401 CA ASN A 28 -1.751 5.653 5.134 1.00 0.00 C ATOM 402 C ASN A 28 -2.480 4.672 4.212 1.00 0.00 C ATOM 403 O ASN A 28 -3.384 3.970 4.619 1.00 0.00 O ATOM 404 CB ASN A 28 -0.671 4.930 5.940 1.00 0.00 C ATOM 405 CG ASN A 28 0.198 5.958 6.667 1.00 0.00 C ATOM 406 OD1 ASN A 28 0.122 6.092 7.872 1.00 0.00 O ATOM 407 ND2 ASN A 28 1.026 6.697 5.979 1.00 0.00 N ATOM 0 H ASN A 28 -2.624 5.780 7.078 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.334 6.432 4.495 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.131 4.253 6.660 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.055 4.321 5.278 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.609 7.387 6.453 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.090 6.585 4.967 1.00 0.00 H new ATOM 414 N TYR A 29 -2.081 4.619 2.972 1.00 0.00 N ATOM 415 CA TYR A 29 -2.731 3.686 2.008 1.00 0.00 C ATOM 416 C TYR A 29 -1.660 2.876 1.277 1.00 0.00 C ATOM 417 O TYR A 29 -0.933 3.395 0.455 1.00 0.00 O ATOM 418 CB TYR A 29 -3.483 4.587 1.031 1.00 0.00 C ATOM 419 CG TYR A 29 -4.221 3.733 0.028 1.00 0.00 C ATOM 420 CD1 TYR A 29 -3.509 3.005 -0.934 1.00 0.00 C ATOM 421 CD2 TYR A 29 -5.620 3.667 0.061 1.00 0.00 C ATOM 422 CE1 TYR A 29 -4.194 2.212 -1.862 1.00 0.00 C ATOM 423 CE2 TYR A 29 -6.305 2.874 -0.867 1.00 0.00 C ATOM 424 CZ TYR A 29 -5.593 2.147 -1.828 1.00 0.00 C ATOM 425 OH TYR A 29 -6.269 1.366 -2.743 1.00 0.00 O ATOM 0 H TYR A 29 -1.328 5.185 2.582 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.398 2.975 2.496 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.185 5.222 1.571 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.785 5.249 0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -2.430 3.056 -0.960 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -6.170 4.228 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.645 1.651 -2.603 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.383 2.823 -0.841 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.233 1.432 -2.580 1.00 0.00 H new ATOM 435 N CYS A 30 -1.546 1.613 1.574 1.00 0.00 N ATOM 436 CA CYS A 30 -0.507 0.787 0.896 1.00 0.00 C ATOM 437 C CYS A 30 -1.154 -0.241 -0.034 1.00 0.00 C ATOM 438 O CYS A 30 -1.729 -1.216 0.409 1.00 0.00 O ATOM 439 CB CYS A 30 0.238 0.083 2.030 1.00 0.00 C ATOM 440 SG CYS A 30 1.550 1.164 2.653 1.00 0.00 S ATOM 0 H CYS A 30 -2.124 1.118 2.253 1.00 0.00 H new ATOM 0 HA CYS A 30 0.156 1.393 0.279 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.454 -0.167 2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 30 0.664 -0.855 1.673 1.00 0.00 H new ATOM 0 HG CYS A 30 2.621 0.462 2.877 1.00 0.00 H new ATOM 445 N ARG A 31 -1.054 -0.042 -1.319 1.00 0.00 N ATOM 446 CA ARG A 31 -1.652 -1.025 -2.268 1.00 0.00 C ATOM 447 C ARG A 31 -0.716 -2.227 -2.404 1.00 0.00 C ATOM 448 O ARG A 31 0.431 -2.091 -2.781 1.00 0.00 O ATOM 449 CB ARG A 31 -1.779 -0.287 -3.607 1.00 0.00 C ATOM 450 CG ARG A 31 -2.011 -1.298 -4.739 1.00 0.00 C ATOM 451 CD ARG A 31 -3.408 -1.100 -5.332 1.00 0.00 C ATOM 452 NE ARG A 31 -4.334 -1.151 -4.168 1.00 0.00 N ATOM 453 CZ ARG A 31 -5.492 -1.742 -4.281 1.00 0.00 C ATOM 454 NH1 ARG A 31 -5.598 -3.021 -4.044 1.00 0.00 N ATOM 455 NH2 ARG A 31 -6.544 -1.052 -4.628 1.00 0.00 N ATOM 0 H ARG A 31 -0.587 0.754 -1.752 1.00 0.00 H new ATOM 0 HA ARG A 31 -2.620 -1.394 -1.929 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.606 0.422 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.875 0.290 -3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.255 -1.170 -5.514 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.908 -2.314 -4.358 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.483 -0.146 -5.854 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.643 -1.879 -6.057 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.064 -0.724 -3.282 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.776 -3.559 -3.770 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.503 -3.483 -4.132 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.461 -0.052 -4.811 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.450 -1.513 -4.717 1.00 0.00 H new ATOM 469 N CYS A 32 -1.192 -3.401 -2.099 1.00 0.00 N ATOM 470 CA CYS A 32 -0.318 -4.606 -2.210 1.00 0.00 C ATOM 471 C CYS A 32 -0.226 -5.057 -3.668 1.00 0.00 C ATOM 472 O CYS A 32 -0.900 -4.536 -4.534 1.00 0.00 O ATOM 473 CB CYS A 32 -0.994 -5.686 -1.358 1.00 0.00 C ATOM 474 SG CYS A 32 -0.845 -5.253 0.394 1.00 0.00 S ATOM 0 H CYS A 32 -2.144 -3.580 -1.779 1.00 0.00 H new ATOM 0 HA CYS A 32 0.698 -4.404 -1.870 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.045 -5.777 -1.633 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.531 -6.655 -1.545 1.00 0.00 H new ATOM 0 HG CYS A 32 0.268 -5.730 0.866 1.00 0.00 H new ATOM 479 N GLU A 33 0.604 -6.024 -3.947 1.00 0.00 N ATOM 480 CA GLU A 33 0.738 -6.507 -5.349 1.00 0.00 C ATOM 481 C GLU A 33 -0.429 -7.436 -5.691 1.00 0.00 C ATOM 482 O GLU A 33 -0.580 -8.502 -5.124 1.00 0.00 O ATOM 483 CB GLU A 33 2.065 -7.267 -5.380 1.00 0.00 C ATOM 484 CG GLU A 33 2.104 -8.189 -6.602 1.00 0.00 C ATOM 485 CD GLU A 33 3.558 -8.461 -6.993 1.00 0.00 C ATOM 486 OE1 GLU A 33 4.138 -9.381 -6.440 1.00 0.00 O ATOM 487 OE2 GLU A 33 4.067 -7.745 -7.839 1.00 0.00 O ATOM 0 H GLU A 33 1.195 -6.500 -3.265 1.00 0.00 H new ATOM 0 HA GLU A 33 0.722 -5.695 -6.076 1.00 0.00 H new ATOM 0 HB2 GLU A 33 2.897 -6.564 -5.416 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.182 -7.852 -4.468 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.595 -9.127 -6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.573 -7.728 -7.435 1.00 0.00 H new ATOM 494 N VAL A 34 -1.255 -7.033 -6.613 1.00 0.00 N ATOM 495 CA VAL A 34 -2.419 -7.881 -6.997 1.00 0.00 C ATOM 496 C VAL A 34 -1.944 -9.299 -7.327 1.00 0.00 C ATOM 497 O VAL A 34 -1.438 -9.561 -8.401 1.00 0.00 O ATOM 498 CB VAL A 34 -3.014 -7.204 -8.235 1.00 0.00 C ATOM 499 CG1 VAL A 34 -4.331 -7.885 -8.606 1.00 0.00 C ATOM 500 CG2 VAL A 34 -3.285 -5.727 -7.937 1.00 0.00 C ATOM 0 H VAL A 34 -1.176 -6.151 -7.119 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.153 -7.970 -6.196 1.00 0.00 H new ATOM 0 HB VAL A 34 -2.308 -7.288 -9.061 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.754 -7.403 -9.487 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.148 -8.938 -8.821 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -5.031 -7.801 -7.775 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -3.708 -5.249 -8.821 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.989 -5.646 -7.109 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.351 -5.233 -7.669 1.00 0.00 H new ATOM 510 N GLY A 35 -2.103 -10.218 -6.412 1.00 0.00 N ATOM 511 CA GLY A 35 -1.658 -11.618 -6.677 1.00 0.00 C ATOM 512 C GLY A 35 -1.281 -12.308 -5.362 1.00 0.00 C ATOM 513 O GLY A 35 -1.126 -13.512 -5.309 1.00 0.00 O ATOM 0 H GLY A 35 -2.521 -10.061 -5.495 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.454 -12.173 -7.173 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.803 -11.614 -7.353 1.00 0.00 H new ATOM 517 N TYR A 36 -1.129 -11.563 -4.301 1.00 0.00 N ATOM 518 CA TYR A 36 -0.759 -12.187 -2.996 1.00 0.00 C ATOM 519 C TYR A 36 -1.996 -12.814 -2.344 1.00 0.00 C ATOM 520 O TYR A 36 -3.108 -12.616 -2.793 1.00 0.00 O ATOM 521 CB TYR A 36 -0.236 -11.030 -2.145 1.00 0.00 C ATOM 522 CG TYR A 36 1.267 -11.109 -2.056 1.00 0.00 C ATOM 523 CD1 TYR A 36 1.861 -11.976 -1.135 1.00 0.00 C ATOM 524 CD2 TYR A 36 2.067 -10.313 -2.887 1.00 0.00 C ATOM 525 CE1 TYR A 36 3.255 -12.049 -1.044 1.00 0.00 C ATOM 526 CE2 TYR A 36 3.461 -10.388 -2.796 1.00 0.00 C ATOM 527 CZ TYR A 36 4.056 -11.257 -1.874 1.00 0.00 C ATOM 528 OH TYR A 36 5.430 -11.331 -1.781 1.00 0.00 O ATOM 0 H TYR A 36 -1.245 -10.550 -4.280 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.020 -12.981 -3.108 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.535 -10.078 -2.584 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -0.673 -11.072 -1.147 1.00 0.00 H new ATOM 0 HD1 TYR A 36 1.245 -12.589 -0.494 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.607 -9.642 -3.597 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.714 -12.718 -0.331 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.078 -9.776 -3.437 1.00 0.00 H new ATOM 0 HH TYR A 36 5.812 -11.457 -2.675 1.00 0.00 H new ATOM 538 N THR A 37 -1.821 -13.567 -1.287 1.00 0.00 N ATOM 539 CA THR A 37 -3.012 -14.191 -0.627 1.00 0.00 C ATOM 540 C THR A 37 -3.238 -13.583 0.758 1.00 0.00 C ATOM 541 O THR A 37 -3.650 -14.252 1.685 1.00 0.00 O ATOM 542 CB THR A 37 -2.705 -15.692 -0.522 1.00 0.00 C ATOM 543 OG1 THR A 37 -3.467 -16.256 0.535 1.00 0.00 O ATOM 544 CG2 THR A 37 -1.215 -15.916 -0.252 1.00 0.00 C ATOM 0 H THR A 37 -0.920 -13.775 -0.857 1.00 0.00 H new ATOM 0 HA THR A 37 -3.922 -14.016 -1.200 1.00 0.00 H new ATOM 0 HB THR A 37 -2.967 -16.172 -1.465 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.299 -15.757 1.362 1.00 0.00 H new ATOM 0 HG21 THR A 37 -1.015 -16.985 -0.180 1.00 0.00 H new ATOM 0 HG22 THR A 37 -0.630 -15.491 -1.067 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.938 -15.432 0.684 1.00 0.00 H new ATOM 552 N GLY A 38 -2.979 -12.315 0.903 1.00 0.00 N ATOM 553 CA GLY A 38 -3.184 -11.660 2.224 1.00 0.00 C ATOM 554 C GLY A 38 -3.292 -10.148 2.030 1.00 0.00 C ATOM 555 O GLY A 38 -2.780 -9.599 1.074 1.00 0.00 O ATOM 0 H GLY A 38 -2.634 -11.703 0.164 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -4.089 -12.043 2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.354 -11.894 2.891 1.00 0.00 H new ATOM 559 N VAL A 39 -3.947 -9.467 2.930 1.00 0.00 N ATOM 560 CA VAL A 39 -4.072 -7.987 2.797 1.00 0.00 C ATOM 561 C VAL A 39 -2.839 -7.315 3.402 1.00 0.00 C ATOM 562 O VAL A 39 -2.938 -6.364 4.151 1.00 0.00 O ATOM 563 CB VAL A 39 -5.330 -7.621 3.587 1.00 0.00 C ATOM 564 CG1 VAL A 39 -5.082 -7.850 5.079 1.00 0.00 C ATOM 565 CG2 VAL A 39 -5.671 -6.148 3.347 1.00 0.00 C ATOM 0 H VAL A 39 -4.400 -9.870 3.750 1.00 0.00 H new ATOM 0 HA VAL A 39 -4.142 -7.662 1.759 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.160 -8.246 3.258 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.979 -7.589 5.641 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.838 -8.898 5.251 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -4.252 -7.226 5.410 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.567 -5.886 3.909 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -4.840 -5.524 3.676 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -5.849 -5.984 2.284 1.00 0.00 H new ATOM 575 N ARG A 40 -1.677 -7.821 3.092 1.00 0.00 N ATOM 576 CA ARG A 40 -0.428 -7.235 3.655 1.00 0.00 C ATOM 577 C ARG A 40 0.775 -7.618 2.776 1.00 0.00 C ATOM 578 O ARG A 40 1.910 -7.560 3.201 1.00 0.00 O ATOM 579 CB ARG A 40 -0.332 -7.852 5.051 1.00 0.00 C ATOM 580 CG ARG A 40 0.995 -7.469 5.714 1.00 0.00 C ATOM 581 CD ARG A 40 1.799 -8.728 6.068 1.00 0.00 C ATOM 582 NE ARG A 40 1.500 -9.727 5.001 1.00 0.00 N ATOM 583 CZ ARG A 40 1.234 -10.963 5.323 1.00 0.00 C ATOM 584 NH1 ARG A 40 2.099 -11.659 6.009 1.00 0.00 N ATOM 585 NH2 ARG A 40 0.103 -11.502 4.959 1.00 0.00 N ATOM 0 H ARG A 40 -1.539 -8.618 2.471 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.435 -6.146 3.693 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.165 -7.509 5.665 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.412 -8.937 4.982 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.575 -6.836 5.042 1.00 0.00 H new ATOM 0 HG3 ARG A 40 0.804 -6.886 6.615 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.866 -8.510 6.109 1.00 0.00 H new ATOM 0 HD3 ARG A 40 1.514 -9.109 7.049 1.00 0.00 H new ATOM 0 HE ARG A 40 1.504 -9.444 4.021 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.983 -11.237 6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.891 -12.625 6.261 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.572 -10.957 4.423 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -0.106 -12.468 5.210 1.00 0.00 H new ATOM 599 N CYS A 41 0.520 -7.997 1.543 1.00 0.00 N ATOM 600 CA CYS A 41 1.619 -8.383 0.597 1.00 0.00 C ATOM 601 C CYS A 41 2.843 -8.915 1.345 1.00 0.00 C ATOM 602 O CYS A 41 3.704 -8.168 1.764 1.00 0.00 O ATOM 603 CB CYS A 41 1.970 -7.110 -0.181 1.00 0.00 C ATOM 604 SG CYS A 41 2.059 -5.691 0.940 1.00 0.00 S ATOM 0 H CYS A 41 -0.418 -8.056 1.147 1.00 0.00 H new ATOM 0 HA CYS A 41 1.297 -9.186 -0.066 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.925 -7.239 -0.691 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.220 -6.928 -0.950 1.00 0.00 H new ATOM 0 HG CYS A 41 1.194 -4.793 0.572 1.00 0.00 H new ATOM 609 N GLU A 42 2.920 -10.202 1.510 1.00 0.00 N ATOM 610 CA GLU A 42 4.087 -10.801 2.224 1.00 0.00 C ATOM 611 C GLU A 42 4.209 -12.289 1.888 1.00 0.00 C ATOM 612 O GLU A 42 5.295 -12.820 1.773 1.00 0.00 O ATOM 613 CB GLU A 42 3.791 -10.610 3.709 1.00 0.00 C ATOM 614 CG GLU A 42 5.093 -10.705 4.506 1.00 0.00 C ATOM 615 CD GLU A 42 5.028 -9.754 5.704 1.00 0.00 C ATOM 616 OE1 GLU A 42 5.194 -8.563 5.499 1.00 0.00 O ATOM 617 OE2 GLU A 42 4.813 -10.235 6.804 1.00 0.00 O ATOM 0 H GLU A 42 2.224 -10.872 1.181 1.00 0.00 H new ATOM 0 HA GLU A 42 5.028 -10.332 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.321 -9.641 3.875 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.087 -11.369 4.051 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.249 -11.728 4.848 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.941 -10.449 3.870 1.00 0.00 H new ATOM 624 N HIS A 43 3.104 -12.968 1.722 1.00 0.00 N ATOM 625 CA HIS A 43 3.174 -14.417 1.386 1.00 0.00 C ATOM 626 C HIS A 43 2.404 -14.710 0.094 1.00 0.00 C ATOM 627 O HIS A 43 1.188 -14.612 0.038 1.00 0.00 O ATOM 628 CB HIS A 43 2.536 -15.141 2.573 1.00 0.00 C ATOM 629 CG HIS A 43 1.113 -14.689 2.735 1.00 0.00 C ATOM 630 ND1 HIS A 43 0.573 -13.485 3.101 1.00 0.00 N flip ATOM 631 CD2 HIS A 43 0.039 -15.536 2.515 1.00 0.00 C flip ATOM 632 CE1 HIS A 43 -0.816 -13.577 3.113 1.00 0.00 C flip ATOM 633 NE2 HIS A 43 -1.084 -14.835 2.752 1.00 0.00 N flip ATOM 0 H HIS A 43 2.163 -12.583 1.804 1.00 0.00 H new ATOM 0 HA HIS A 43 4.200 -14.745 1.218 1.00 0.00 H new ATOM 0 HB2 HIS A 43 2.570 -16.219 2.415 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.099 -14.935 3.483 1.00 0.00 H new ATOM 0 HD2 HIS A 43 0.094 -16.570 2.209 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -1.524 -12.800 3.361 1.00 0.00 H new ATOM 0 HE2 HIS A 43 -2.026 -15.217 2.667 1.00 0.00 H new ATOM 641 N PHE A 44 3.104 -15.080 -0.946 1.00 0.00 N ATOM 642 CA PHE A 44 2.420 -15.396 -2.231 1.00 0.00 C ATOM 643 C PHE A 44 1.839 -16.807 -2.166 1.00 0.00 C ATOM 644 O PHE A 44 2.484 -17.737 -1.725 1.00 0.00 O ATOM 645 CB PHE A 44 3.501 -15.309 -3.303 1.00 0.00 C ATOM 646 CG PHE A 44 2.978 -14.541 -4.468 1.00 0.00 C ATOM 647 CD1 PHE A 44 2.863 -13.153 -4.394 1.00 0.00 C ATOM 648 CD2 PHE A 44 2.621 -15.213 -5.620 1.00 0.00 C ATOM 649 CE1 PHE A 44 2.381 -12.433 -5.491 1.00 0.00 C ATOM 650 CE2 PHE A 44 2.144 -14.507 -6.713 1.00 0.00 C ATOM 651 CZ PHE A 44 2.019 -13.113 -6.657 1.00 0.00 C ATOM 0 H PHE A 44 4.119 -15.177 -0.960 1.00 0.00 H new ATOM 0 HA PHE A 44 1.598 -14.712 -2.442 1.00 0.00 H new ATOM 0 HB2 PHE A 44 4.390 -14.822 -2.901 1.00 0.00 H new ATOM 0 HB3 PHE A 44 3.800 -16.309 -3.617 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.146 -12.635 -3.490 1.00 0.00 H new ATOM 0 HD2 PHE A 44 2.713 -16.288 -5.669 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.289 -11.358 -5.438 1.00 0.00 H new ATOM 0 HE2 PHE A 44 1.867 -15.035 -7.614 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.645 -12.567 -7.510 1.00 0.00 H new ATOM 661 N PHE A 45 0.621 -16.969 -2.589 1.00 0.00 N ATOM 662 CA PHE A 45 -0.013 -18.314 -2.540 1.00 0.00 C ATOM 663 C PHE A 45 0.234 -19.066 -3.858 1.00 0.00 C ATOM 664 O PHE A 45 0.207 -20.280 -3.903 1.00 0.00 O ATOM 665 CB PHE A 45 -1.500 -18.006 -2.308 1.00 0.00 C ATOM 666 CG PHE A 45 -2.381 -18.769 -3.273 1.00 0.00 C ATOM 667 CD1 PHE A 45 -2.318 -20.167 -3.325 1.00 0.00 C ATOM 668 CD2 PHE A 45 -3.256 -18.077 -4.116 1.00 0.00 C ATOM 669 CE1 PHE A 45 -3.131 -20.872 -4.219 1.00 0.00 C ATOM 670 CE2 PHE A 45 -4.070 -18.780 -5.010 1.00 0.00 C ATOM 671 CZ PHE A 45 -4.008 -20.179 -5.063 1.00 0.00 C ATOM 0 H PHE A 45 0.034 -16.226 -2.968 1.00 0.00 H new ATOM 0 HA PHE A 45 0.389 -18.962 -1.761 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.771 -18.264 -1.284 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -1.673 -16.936 -2.423 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -1.641 -20.701 -2.675 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.303 -16.999 -4.077 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -3.082 -21.950 -4.258 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.747 -18.245 -5.660 1.00 0.00 H new ATOM 0 HZ PHE A 45 -4.636 -20.722 -5.754 1.00 0.00 H new ATOM 681 N LEU A 46 0.476 -18.356 -4.925 1.00 0.00 N ATOM 682 CA LEU A 46 0.725 -19.037 -6.228 1.00 0.00 C ATOM 683 C LEU A 46 2.217 -18.999 -6.570 1.00 0.00 C ATOM 684 O LEU A 46 2.544 -18.553 -7.657 1.00 0.00 O ATOM 685 CB LEU A 46 -0.080 -18.239 -7.254 1.00 0.00 C ATOM 686 CG LEU A 46 -1.550 -18.204 -6.836 1.00 0.00 C ATOM 687 CD1 LEU A 46 -2.104 -16.793 -7.036 1.00 0.00 C ATOM 688 CD2 LEU A 46 -2.344 -19.190 -7.696 1.00 0.00 C ATOM 689 OXT LEU A 46 3.005 -19.417 -5.738 1.00 0.00 O ATOM 0 H LEU A 46 0.512 -17.337 -4.952 1.00 0.00 H new ATOM 0 HA LEU A 46 0.431 -20.086 -6.206 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.312 -17.225 -7.329 1.00 0.00 H new ATOM 0 HB3 LEU A 46 0.018 -18.692 -8.240 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.637 -18.482 -5.786 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -3.152 -16.768 -6.738 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.537 -16.090 -6.427 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.019 -16.514 -8.086 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -3.393 -19.168 -7.401 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -2.257 -18.910 -8.746 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -1.949 -20.196 -7.555 1.00 0.00 H new