USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 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 52 GLN : amide:sc= -0.91! C(o=-1.5!,f=-3.2!) USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.63 K(o=-1.5,f=-2.6) USER MOD Set 2.1: A 18 LYS NZ :NH3+ 170:sc= 1.35 (180deg=1.17) USER MOD Set 2.2: A 66 GLN : amide:sc= -0.612 X(o=0.74,f=0.94) USER MOD Single : A 1 SER N :NH3+ -147:sc= 0.0417 (180deg=0) USER MOD Single : A 1 SER OG : rot 49:sc= 0.296 USER MOD Single : A 4 ASN : amide:sc= -0.0355 X(o=-0.035,f=-0.035) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.117 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl -149:sc= -0.264 (180deg=-2.36) USER MOD Single : A 21 ASN : amide:sc= 0.708 K(o=0.71,f=-10!) USER MOD Single : A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.094) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -131:sc= 1.49 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -1.85 K(o=-1.9,f=-0.51) USER MOD Single : A 40 HIS : no HD1:sc= -0.3 K(o=-0.3,f=-3.8!) USER MOD Single : A 55 ASN : amide:sc= -0.208 K(o=-0.21,f=-2.9!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -4.404 6.255 -20.904 1.00 34.20 N ATOM 2 CA SER A 1 -5.078 4.934 -21.033 1.00 55.23 C ATOM 3 C SER A 1 -4.573 3.935 -19.979 1.00 31.03 C ATOM 4 O SER A 1 -3.564 3.255 -20.184 1.00 2.34 O ATOM 5 CB SER A 1 -4.861 4.376 -22.446 1.00 54.15 C ATOM 6 OG SER A 1 -3.486 4.396 -22.794 1.00 23.33 O ATOM 0 H1 SER A 1 -5.067 7.010 -21.172 1.00 34.20 H new ATOM 0 H2 SER A 1 -4.100 6.395 -19.919 1.00 34.20 H new ATOM 0 H3 SER A 1 -3.574 6.284 -21.530 1.00 34.20 H new ATOM 0 HA SER A 1 -6.144 5.080 -20.861 1.00 55.23 H new ATOM 0 HB2 SER A 1 -5.239 3.355 -22.500 1.00 54.15 H new ATOM 0 HB3 SER A 1 -5.431 4.965 -23.165 1.00 54.15 H new ATOM 0 HG SER A 1 -2.960 3.994 -22.072 1.00 23.33 H new ATOM 14 N ASP A 2 -5.269 3.882 -18.838 1.00 54.34 N ATOM 15 CA ASP A 2 -4.939 2.956 -17.740 1.00 52.11 C ATOM 16 C ASP A 2 -3.519 3.187 -17.177 1.00 73.45 C ATOM 17 O ASP A 2 -2.965 2.332 -16.482 1.00 64.13 O ATOM 18 CB ASP A 2 -5.115 1.506 -18.208 1.00 32.43 C ATOM 19 CG ASP A 2 -6.566 1.187 -18.535 1.00 1.02 C ATOM 20 OD1 ASP A 2 -7.040 1.573 -19.627 1.00 62.33 O ATOM 21 OD2 ASP A 2 -7.247 0.567 -17.694 1.00 23.14 O ATOM 0 H ASP A 2 -6.075 4.477 -18.646 1.00 54.34 H new ATOM 0 HA ASP A 2 -5.631 3.156 -16.922 1.00 52.11 H new ATOM 0 HB2 ASP A 2 -4.498 1.332 -19.089 1.00 32.43 H new ATOM 0 HB3 ASP A 2 -4.761 0.828 -17.431 1.00 32.43 H new ATOM 26 N VAL A 3 -2.957 4.360 -17.453 1.00 1.02 N ATOM 27 CA VAL A 3 -1.625 4.732 -16.969 1.00 14.44 C ATOM 28 C VAL A 3 -1.558 6.246 -16.698 1.00 61.43 C ATOM 29 O VAL A 3 -2.276 7.029 -17.324 1.00 42.20 O ATOM 30 CB VAL A 3 -0.525 4.329 -17.991 1.00 74.04 C ATOM 31 CG1 VAL A 3 -0.717 5.061 -19.318 1.00 64.32 C ATOM 32 CG2 VAL A 3 0.872 4.580 -17.421 1.00 64.31 C ATOM 0 H VAL A 3 -3.408 5.080 -18.017 1.00 1.02 H new ATOM 0 HA VAL A 3 -1.444 4.193 -16.039 1.00 14.44 H new ATOM 0 HB VAL A 3 -0.620 3.260 -18.182 1.00 74.04 H new ATOM 0 HG11 VAL A 3 0.065 4.761 -20.015 1.00 64.32 H new ATOM 0 HG12 VAL A 3 -1.692 4.808 -19.735 1.00 64.32 H new ATOM 0 HG13 VAL A 3 -0.662 6.137 -19.151 1.00 64.32 H new ATOM 0 HG21 VAL A 3 1.623 4.290 -18.156 1.00 64.31 H new ATOM 0 HG22 VAL A 3 0.984 5.638 -17.186 1.00 64.31 H new ATOM 0 HG23 VAL A 3 1.006 3.991 -16.514 1.00 64.31 H new ATOM 42 N ASN A 4 -0.715 6.656 -15.752 1.00 3.22 N ATOM 43 CA ASN A 4 -0.571 8.076 -15.401 1.00 13.24 C ATOM 44 C ASN A 4 0.901 8.448 -15.169 1.00 25.23 C ATOM 45 O ASN A 4 1.781 7.585 -15.154 1.00 33.01 O ATOM 46 CB ASN A 4 -1.389 8.410 -14.145 1.00 75.33 C ATOM 47 CG ASN A 4 -2.880 8.206 -14.346 1.00 74.42 C ATOM 48 OD1 ASN A 4 -3.417 7.135 -14.085 1.00 53.21 O ATOM 49 ND2 ASN A 4 -3.563 9.232 -14.813 1.00 14.14 N ATOM 0 H ASN A 4 -0.119 6.028 -15.212 1.00 3.22 H new ATOM 0 HA ASN A 4 -0.948 8.659 -16.241 1.00 13.24 H new ATOM 0 HB2 ASN A 4 -1.049 7.786 -13.318 1.00 75.33 H new ATOM 0 HB3 ASN A 4 -1.203 9.446 -13.860 1.00 75.33 H new ATOM 0 HD21 ASN A 4 -4.568 9.148 -14.967 1.00 14.14 H new ATOM 0 HD22 ASN A 4 -3.087 10.110 -15.020 1.00 14.14 H new ATOM 56 N GLU A 5 1.161 9.742 -14.998 1.00 64.32 N ATOM 57 CA GLU A 5 2.513 10.229 -14.709 1.00 34.23 C ATOM 58 C GLU A 5 2.552 11.037 -13.400 1.00 64.24 C ATOM 59 O GLU A 5 1.544 11.162 -12.701 1.00 13.04 O ATOM 60 CB GLU A 5 3.027 11.086 -15.872 1.00 23.41 C ATOM 61 CG GLU A 5 3.040 10.360 -17.216 1.00 14.13 C ATOM 62 CD GLU A 5 3.746 11.154 -18.298 1.00 2.41 C ATOM 63 OE1 GLU A 5 3.148 12.118 -18.819 1.00 45.24 O ATOM 64 OE2 GLU A 5 4.915 10.837 -18.610 1.00 74.21 O ATOM 0 H GLU A 5 0.454 10.475 -15.054 1.00 64.32 H new ATOM 0 HA GLU A 5 3.161 9.361 -14.588 1.00 34.23 H new ATOM 0 HB2 GLU A 5 2.405 11.977 -15.957 1.00 23.41 H new ATOM 0 HB3 GLU A 5 4.038 11.424 -15.643 1.00 23.41 H new ATOM 0 HG2 GLU A 5 3.532 9.394 -17.099 1.00 14.13 H new ATOM 0 HG3 GLU A 5 2.015 10.160 -17.527 1.00 14.13 H new ATOM 71 N CYS A 6 3.713 11.620 -13.096 1.00 12.25 N ATOM 72 CA CYS A 6 3.934 12.318 -11.817 1.00 54.25 C ATOM 73 C CYS A 6 3.157 13.643 -11.695 1.00 70.12 C ATOM 74 O CYS A 6 3.335 14.380 -10.724 1.00 71.41 O ATOM 75 CB CYS A 6 5.431 12.571 -11.603 1.00 5.31 C ATOM 76 SG CYS A 6 6.364 11.080 -11.108 1.00 74.31 S ATOM 0 H CYS A 6 4.521 11.625 -13.718 1.00 12.25 H new ATOM 0 HA CYS A 6 3.548 11.658 -11.040 1.00 54.25 H new ATOM 0 HB2 CYS A 6 5.859 12.968 -12.524 1.00 5.31 H new ATOM 0 HB3 CYS A 6 5.555 13.337 -10.838 1.00 5.31 H new ATOM 81 N LEU A 7 2.302 13.947 -12.669 1.00 34.34 N ATOM 82 CA LEU A 7 1.408 15.115 -12.573 1.00 50.34 C ATOM 83 C LEU A 7 0.007 14.692 -12.092 1.00 63.01 C ATOM 84 O LEU A 7 -0.951 15.461 -12.169 1.00 64.31 O ATOM 85 CB LEU A 7 1.308 15.857 -13.925 1.00 73.40 C ATOM 86 CG LEU A 7 0.373 15.239 -14.989 1.00 13.42 C ATOM 87 CD1 LEU A 7 0.246 16.163 -16.197 1.00 3.14 C ATOM 88 CD2 LEU A 7 0.855 13.858 -15.425 1.00 14.33 C ATOM 0 H LEU A 7 2.204 13.410 -13.530 1.00 34.34 H new ATOM 0 HA LEU A 7 1.837 15.799 -11.841 1.00 50.34 H new ATOM 0 HB2 LEU A 7 0.974 16.876 -13.730 1.00 73.40 H new ATOM 0 HB3 LEU A 7 2.309 15.925 -14.350 1.00 73.40 H new ATOM 0 HG LEU A 7 -0.610 15.121 -14.533 1.00 13.42 H new ATOM 0 HD11 LEU A 7 -0.416 15.709 -16.934 1.00 3.14 H new ATOM 0 HD12 LEU A 7 -0.166 17.121 -15.880 1.00 3.14 H new ATOM 0 HD13 LEU A 7 1.229 16.319 -16.640 1.00 3.14 H new ATOM 0 HD21 LEU A 7 0.173 13.454 -16.174 1.00 14.33 H new ATOM 0 HD22 LEU A 7 1.855 13.939 -15.851 1.00 14.33 H new ATOM 0 HD23 LEU A 7 0.881 13.193 -14.562 1.00 14.33 H new ATOM 100 N THR A 8 -0.095 13.462 -11.584 1.00 53.22 N ATOM 101 CA THR A 8 -1.377 12.904 -11.127 1.00 63.34 C ATOM 102 C THR A 8 -1.878 13.557 -9.824 1.00 64.43 C ATOM 103 O THR A 8 -1.217 14.425 -9.244 1.00 12.13 O ATOM 104 CB THR A 8 -1.275 11.370 -10.913 1.00 53.01 C ATOM 105 OG1 THR A 8 -2.559 10.826 -10.563 1.00 20.21 O ATOM 106 CG2 THR A 8 -0.261 11.032 -9.820 1.00 54.32 C ATOM 0 H THR A 8 0.697 12.828 -11.477 1.00 53.22 H new ATOM 0 HA THR A 8 -2.096 13.122 -11.917 1.00 63.34 H new ATOM 0 HB THR A 8 -0.938 10.926 -11.850 1.00 53.01 H new ATOM 0 HG1 THR A 8 -2.480 9.858 -10.433 1.00 20.21 H new ATOM 0 HG21 THR A 8 -0.211 9.951 -9.692 1.00 54.32 H new ATOM 0 HG22 THR A 8 0.721 11.410 -10.105 1.00 54.32 H new ATOM 0 HG23 THR A 8 -0.569 11.494 -8.882 1.00 54.32 H new ATOM 114 N ILE A 9 -3.055 13.123 -9.378 1.00 24.23 N ATOM 115 CA ILE A 9 -3.678 13.625 -8.148 1.00 71.35 C ATOM 116 C ILE A 9 -3.167 12.840 -6.923 1.00 72.53 C ATOM 117 O ILE A 9 -2.943 11.633 -7.013 1.00 0.22 O ATOM 118 CB ILE A 9 -5.228 13.503 -8.249 1.00 75.13 C ATOM 119 CG1 ILE A 9 -5.746 14.299 -9.461 1.00 65.33 C ATOM 120 CG2 ILE A 9 -5.918 13.962 -6.963 1.00 14.53 C ATOM 121 CD1 ILE A 9 -5.410 15.778 -9.423 1.00 53.41 C ATOM 0 H ILE A 9 -3.607 12.412 -9.858 1.00 24.23 H new ATOM 0 HA ILE A 9 -3.408 14.674 -8.025 1.00 71.35 H new ATOM 0 HB ILE A 9 -5.472 12.450 -8.388 1.00 75.13 H new ATOM 0 HG12 ILE A 9 -5.329 13.866 -10.371 1.00 65.33 H new ATOM 0 HG13 ILE A 9 -6.828 14.185 -9.521 1.00 65.33 H new ATOM 0 HG21 ILE A 9 -6.998 13.862 -7.074 1.00 14.53 H new ATOM 0 HG22 ILE A 9 -5.580 13.347 -6.129 1.00 14.53 H new ATOM 0 HG23 ILE A 9 -5.669 15.005 -6.769 1.00 14.53 H new ATOM 0 HD11 ILE A 9 -5.811 16.265 -10.312 1.00 53.41 H new ATOM 0 HD12 ILE A 9 -5.850 16.228 -8.533 1.00 53.41 H new ATOM 0 HD13 ILE A 9 -4.328 15.905 -9.396 1.00 53.41 H new ATOM 133 N PRO A 10 -2.942 13.512 -5.770 1.00 22.50 N ATOM 134 CA PRO A 10 -2.497 12.839 -4.530 1.00 4.43 C ATOM 135 C PRO A 10 -3.431 11.695 -4.085 1.00 31.42 C ATOM 136 O PRO A 10 -4.307 11.879 -3.234 1.00 33.01 O ATOM 137 CB PRO A 10 -2.488 13.972 -3.488 1.00 72.13 C ATOM 138 CG PRO A 10 -2.334 15.219 -4.289 1.00 51.12 C ATOM 139 CD PRO A 10 -3.067 14.972 -5.582 1.00 25.43 C ATOM 0 HA PRO A 10 -1.529 12.356 -4.667 1.00 4.43 H new ATOM 0 HB2 PRO A 10 -3.411 13.985 -2.908 1.00 72.13 H new ATOM 0 HB3 PRO A 10 -1.668 13.852 -2.779 1.00 72.13 H new ATOM 0 HG2 PRO A 10 -2.751 16.076 -3.761 1.00 51.12 H new ATOM 0 HG3 PRO A 10 -1.282 15.438 -4.472 1.00 51.12 H new ATOM 0 HD2 PRO A 10 -4.110 15.282 -5.518 1.00 25.43 H new ATOM 0 HD3 PRO A 10 -2.621 15.524 -6.409 1.00 25.43 H new ATOM 147 N GLU A 11 -3.246 10.519 -4.687 1.00 14.12 N ATOM 148 CA GLU A 11 -4.027 9.328 -4.337 1.00 35.11 C ATOM 149 C GLU A 11 -3.558 8.735 -3.007 1.00 21.13 C ATOM 150 O GLU A 11 -4.356 8.220 -2.232 1.00 14.44 O ATOM 151 CB GLU A 11 -3.884 8.257 -5.424 1.00 15.31 C ATOM 152 CG GLU A 11 -4.201 8.741 -6.832 1.00 33.02 C ATOM 153 CD GLU A 11 -4.001 7.653 -7.875 1.00 44.04 C ATOM 154 OE1 GLU A 11 -3.094 6.810 -7.692 1.00 74.42 O ATOM 155 OE2 GLU A 11 -4.751 7.633 -8.875 1.00 74.51 O ATOM 0 H GLU A 11 -2.558 10.364 -5.424 1.00 14.12 H new ATOM 0 HA GLU A 11 -5.069 9.635 -4.249 1.00 35.11 H new ATOM 0 HB2 GLU A 11 -2.864 7.873 -5.406 1.00 15.31 H new ATOM 0 HB3 GLU A 11 -4.543 7.423 -5.183 1.00 15.31 H new ATOM 0 HG2 GLU A 11 -5.232 9.092 -6.870 1.00 33.02 H new ATOM 0 HG3 GLU A 11 -3.565 9.593 -7.073 1.00 33.02 H new ATOM 162 N ALA A 12 -2.253 8.806 -2.764 1.00 21.52 N ATOM 163 CA ALA A 12 -1.642 8.215 -1.570 1.00 61.34 C ATOM 164 C ALA A 12 -1.603 9.193 -0.392 1.00 3.32 C ATOM 165 O ALA A 12 -1.921 10.378 -0.525 1.00 73.52 O ATOM 166 CB ALA A 12 -0.233 7.727 -1.890 1.00 52.10 C ATOM 0 H ALA A 12 -1.589 9.271 -3.383 1.00 21.52 H new ATOM 0 HA ALA A 12 -2.264 7.371 -1.272 1.00 61.34 H new ATOM 0 HB1 ALA A 12 0.212 7.290 -0.996 1.00 52.10 H new ATOM 0 HB2 ALA A 12 -0.279 6.975 -2.678 1.00 52.10 H new ATOM 0 HB3 ALA A 12 0.376 8.567 -2.225 1.00 52.10 H new ATOM 172 N CYS A 13 -1.203 8.680 0.766 1.00 23.05 N ATOM 173 CA CYS A 13 -1.100 9.491 1.983 1.00 51.31 C ATOM 174 C CYS A 13 0.354 9.936 2.222 1.00 4.31 C ATOM 175 O CYS A 13 1.288 9.141 2.095 1.00 51.31 O ATOM 176 CB CYS A 13 -1.613 8.687 3.187 1.00 62.32 C ATOM 177 SG CYS A 13 -3.411 8.366 3.163 1.00 23.53 S ATOM 0 H CYS A 13 -0.943 7.702 0.892 1.00 23.05 H new ATOM 0 HA CYS A 13 -1.713 10.384 1.859 1.00 51.31 H new ATOM 0 HB2 CYS A 13 -1.086 7.734 3.224 1.00 62.32 H new ATOM 0 HB3 CYS A 13 -1.364 9.225 4.102 1.00 62.32 H new ATOM 182 N LYS A 14 0.535 11.206 2.586 1.00 52.55 N ATOM 183 CA LYS A 14 1.872 11.801 2.733 1.00 75.52 C ATOM 184 C LYS A 14 2.602 11.248 3.967 1.00 42.21 C ATOM 185 O LYS A 14 2.133 11.395 5.099 1.00 51.31 O ATOM 186 CB LYS A 14 1.745 13.331 2.822 1.00 51.33 C ATOM 187 CG LYS A 14 3.077 14.080 2.786 1.00 73.04 C ATOM 188 CD LYS A 14 2.858 15.593 2.735 1.00 73.10 C ATOM 189 CE LYS A 14 4.167 16.368 2.598 1.00 11.42 C ATOM 190 NZ LYS A 14 3.923 17.830 2.451 1.00 63.15 N ATOM 0 H LYS A 14 -0.231 11.850 2.787 1.00 52.55 H new ATOM 0 HA LYS A 14 2.466 11.536 1.858 1.00 75.52 H new ATOM 0 HB2 LYS A 14 1.124 13.680 1.997 1.00 51.33 H new ATOM 0 HB3 LYS A 14 1.223 13.587 3.744 1.00 51.33 H new ATOM 0 HG2 LYS A 14 3.665 13.824 3.667 1.00 73.04 H new ATOM 0 HG3 LYS A 14 3.652 13.763 1.916 1.00 73.04 H new ATOM 0 HD2 LYS A 14 2.207 15.835 1.895 1.00 73.10 H new ATOM 0 HD3 LYS A 14 2.343 15.913 3.641 1.00 73.10 H new ATOM 0 HE2 LYS A 14 4.791 16.188 3.474 1.00 11.42 H new ATOM 0 HE3 LYS A 14 4.719 16.001 1.733 1.00 11.42 H new ATOM 0 HZ1 LYS A 14 4.832 18.326 2.360 1.00 63.15 H new ATOM 0 HZ2 LYS A 14 3.348 18.002 1.602 1.00 63.15 H new ATOM 0 HZ3 LYS A 14 3.418 18.184 3.288 1.00 63.15 H new ATOM 204 N GLY A 15 3.753 10.609 3.742 1.00 52.44 N ATOM 205 CA GLY A 15 4.506 10.004 4.840 1.00 12.12 C ATOM 206 C GLY A 15 3.983 8.625 5.241 1.00 23.34 C ATOM 207 O GLY A 15 4.455 8.034 6.212 1.00 40.34 O ATOM 0 H GLY A 15 4.178 10.499 2.822 1.00 52.44 H new ATOM 0 HA2 GLY A 15 5.553 9.918 4.550 1.00 12.12 H new ATOM 0 HA3 GLY A 15 4.468 10.665 5.706 1.00 12.12 H new ATOM 211 N GLU A 16 2.995 8.125 4.497 1.00 14.14 N ATOM 212 CA GLU A 16 2.350 6.836 4.793 1.00 65.53 C ATOM 213 C GLU A 16 2.223 5.971 3.529 1.00 23.24 C ATOM 214 O GLU A 16 2.351 6.470 2.408 1.00 13.12 O ATOM 215 CB GLU A 16 0.968 7.063 5.422 1.00 52.22 C ATOM 216 CG GLU A 16 1.010 7.897 6.698 1.00 53.22 C ATOM 217 CD GLU A 16 -0.345 8.015 7.373 1.00 64.44 C ATOM 218 OE1 GLU A 16 -1.137 8.892 6.970 1.00 61.21 O ATOM 219 OE2 GLU A 16 -0.616 7.235 8.313 1.00 62.43 O ATOM 0 H GLU A 16 2.618 8.596 3.675 1.00 14.14 H new ATOM 0 HA GLU A 16 2.981 6.302 5.504 1.00 65.53 H new ATOM 0 HB2 GLU A 16 0.324 7.558 4.695 1.00 52.22 H new ATOM 0 HB3 GLU A 16 0.515 6.097 5.644 1.00 52.22 H new ATOM 0 HG2 GLU A 16 1.719 7.450 7.395 1.00 53.22 H new ATOM 0 HG3 GLU A 16 1.380 8.895 6.462 1.00 53.22 H new ATOM 226 N MET A 17 1.980 4.673 3.714 1.00 30.02 N ATOM 227 CA MET A 17 1.897 3.734 2.588 1.00 52.04 C ATOM 228 C MET A 17 0.461 3.603 2.051 1.00 41.51 C ATOM 229 O MET A 17 -0.509 3.647 2.810 1.00 62.23 O ATOM 230 CB MET A 17 2.405 2.348 3.002 1.00 25.30 C ATOM 231 CG MET A 17 3.826 2.339 3.547 1.00 72.22 C ATOM 232 SD MET A 17 4.442 0.666 3.819 1.00 53.05 S ATOM 233 CE MET A 17 3.109 -0.029 4.791 1.00 4.22 C ATOM 0 H MET A 17 1.837 4.246 4.629 1.00 30.02 H new ATOM 0 HA MET A 17 2.526 4.137 1.795 1.00 52.04 H new ATOM 0 HB2 MET A 17 1.735 1.940 3.759 1.00 25.30 H new ATOM 0 HB3 MET A 17 2.355 1.683 2.140 1.00 25.30 H new ATOM 0 HG2 MET A 17 4.484 2.857 2.850 1.00 72.22 H new ATOM 0 HG3 MET A 17 3.857 2.893 4.486 1.00 72.22 H new ATOM 0 HE1 MET A 17 3.510 -0.776 5.476 1.00 4.22 H new ATOM 0 HE2 MET A 17 2.623 0.763 5.361 1.00 4.22 H new ATOM 0 HE3 MET A 17 2.381 -0.497 4.128 1.00 4.22 H new ATOM 243 N LYS A 18 0.349 3.424 0.737 1.00 64.11 N ATOM 244 CA LYS A 18 -0.945 3.282 0.059 1.00 12.13 C ATOM 245 C LYS A 18 -1.238 1.807 -0.289 1.00 65.13 C ATOM 246 O LYS A 18 -0.561 1.204 -1.124 1.00 23.53 O ATOM 247 CB LYS A 18 -0.944 4.152 -1.212 1.00 53.11 C ATOM 248 CG LYS A 18 -2.129 3.918 -2.153 1.00 54.22 C ATOM 249 CD LYS A 18 -1.955 4.666 -3.477 1.00 71.12 C ATOM 250 CE LYS A 18 -3.024 4.290 -4.502 1.00 32.24 C ATOM 251 NZ LYS A 18 -2.667 4.750 -5.874 1.00 12.41 N ATOM 0 H LYS A 18 1.151 3.373 0.109 1.00 64.11 H new ATOM 0 HA LYS A 18 -1.735 3.617 0.731 1.00 12.13 H new ATOM 0 HB2 LYS A 18 -0.935 5.201 -0.917 1.00 53.11 H new ATOM 0 HB3 LYS A 18 -0.021 3.967 -1.761 1.00 53.11 H new ATOM 0 HG2 LYS A 18 -2.233 2.851 -2.349 1.00 54.22 H new ATOM 0 HG3 LYS A 18 -3.049 4.245 -1.668 1.00 54.22 H new ATOM 0 HD2 LYS A 18 -1.994 5.740 -3.293 1.00 71.12 H new ATOM 0 HD3 LYS A 18 -0.969 4.448 -3.888 1.00 71.12 H new ATOM 0 HE2 LYS A 18 -3.159 3.208 -4.506 1.00 32.24 H new ATOM 0 HE3 LYS A 18 -3.978 4.729 -4.209 1.00 32.24 H new ATOM 0 HZ1 LYS A 18 -3.326 4.333 -6.562 1.00 12.41 H new ATOM 0 HZ2 LYS A 18 -2.729 5.787 -5.920 1.00 12.41 H new ATOM 0 HZ3 LYS A 18 -1.697 4.451 -6.099 1.00 12.41 H new ATOM 265 N CYS A 19 -2.245 1.233 0.366 1.00 24.14 N ATOM 266 CA CYS A 19 -2.651 -0.162 0.124 1.00 4.04 C ATOM 267 C CYS A 19 -3.967 -0.226 -0.661 1.00 63.52 C ATOM 268 O CYS A 19 -5.016 0.175 -0.157 1.00 71.32 O ATOM 269 CB CYS A 19 -2.827 -0.910 1.451 1.00 12.54 C ATOM 270 SG CYS A 19 -1.329 -0.980 2.487 1.00 11.12 S ATOM 0 H CYS A 19 -2.802 1.711 1.074 1.00 24.14 H new ATOM 0 HA CYS A 19 -1.862 -0.634 -0.462 1.00 4.04 H new ATOM 0 HB2 CYS A 19 -3.624 -0.431 2.020 1.00 12.54 H new ATOM 0 HB3 CYS A 19 -3.154 -1.928 1.239 1.00 12.54 H new ATOM 275 N ILE A 20 -3.913 -0.742 -1.887 1.00 10.32 N ATOM 276 CA ILE A 20 -5.105 -0.852 -2.739 1.00 71.21 C ATOM 277 C ILE A 20 -5.227 -2.251 -3.352 1.00 64.14 C ATOM 278 O ILE A 20 -4.273 -3.020 -3.359 1.00 23.24 O ATOM 279 CB ILE A 20 -5.104 0.190 -3.886 1.00 14.00 C ATOM 280 CG1 ILE A 20 -3.885 -0.021 -4.802 1.00 33.04 C ATOM 281 CG2 ILE A 20 -5.129 1.612 -3.326 1.00 23.03 C ATOM 282 CD1 ILE A 20 -3.876 0.870 -6.025 1.00 23.21 C ATOM 0 H ILE A 20 -3.057 -1.092 -2.317 1.00 10.32 H new ATOM 0 HA ILE A 20 -5.957 -0.659 -2.087 1.00 71.21 H new ATOM 0 HB ILE A 20 -6.006 0.049 -4.481 1.00 14.00 H new ATOM 0 HG12 ILE A 20 -2.976 0.158 -4.228 1.00 33.04 H new ATOM 0 HG13 ILE A 20 -3.860 -1.062 -5.123 1.00 33.04 H new ATOM 0 HG21 ILE A 20 -5.128 2.327 -4.149 1.00 23.03 H new ATOM 0 HG22 ILE A 20 -6.028 1.751 -2.726 1.00 23.03 H new ATOM 0 HG23 ILE A 20 -4.249 1.773 -2.704 1.00 23.03 H new ATOM 0 HD11 ILE A 20 -2.987 0.662 -6.620 1.00 23.21 H new ATOM 0 HD12 ILE A 20 -4.766 0.676 -6.623 1.00 23.21 H new ATOM 0 HD13 ILE A 20 -3.869 1.915 -5.714 1.00 23.21 H new ATOM 294 N ASN A 21 -6.413 -2.590 -3.841 1.00 51.11 N ATOM 295 CA ASN A 21 -6.624 -3.870 -4.525 1.00 64.51 C ATOM 296 C ASN A 21 -7.320 -3.680 -5.881 1.00 65.14 C ATOM 297 O ASN A 21 -7.855 -2.611 -6.172 1.00 32.53 O ATOM 298 CB ASN A 21 -7.430 -4.824 -3.636 1.00 11.34 C ATOM 299 CG ASN A 21 -8.776 -4.260 -3.209 1.00 72.14 C ATOM 300 OD1 ASN A 21 -9.393 -3.482 -3.921 1.00 1.21 O ATOM 301 ND2 ASN A 21 -9.249 -4.666 -2.048 1.00 2.43 N ATOM 0 H ASN A 21 -7.244 -2.002 -3.780 1.00 51.11 H new ATOM 0 HA ASN A 21 -5.645 -4.309 -4.717 1.00 64.51 H new ATOM 0 HB2 ASN A 21 -7.590 -5.760 -4.172 1.00 11.34 H new ATOM 0 HB3 ASN A 21 -6.845 -5.061 -2.747 1.00 11.34 H new ATOM 0 HD21 ASN A 21 -10.155 -4.330 -1.721 1.00 2.43 H new ATOM 0 HD22 ASN A 21 -8.709 -5.316 -1.477 1.00 2.43 H new ATOM 308 N HIS A 22 -7.327 -4.729 -6.699 1.00 3.42 N ATOM 309 CA HIS A 22 -7.989 -4.691 -8.011 1.00 2.23 C ATOM 310 C HIS A 22 -9.517 -4.514 -7.883 1.00 44.42 C ATOM 311 O HIS A 22 -10.212 -4.305 -8.877 1.00 54.42 O ATOM 312 CB HIS A 22 -7.672 -5.964 -8.805 1.00 42.25 C ATOM 313 CG HIS A 22 -6.262 -6.033 -9.310 1.00 51.45 C ATOM 314 ND1 HIS A 22 -5.228 -6.596 -8.594 1.00 15.41 N ATOM 315 CD2 HIS A 22 -5.716 -5.611 -10.478 1.00 32.32 C ATOM 316 CE1 HIS A 22 -4.114 -6.518 -9.295 1.00 23.31 C ATOM 317 NE2 HIS A 22 -4.381 -5.927 -10.440 1.00 44.11 N ATOM 0 H HIS A 22 -6.882 -5.620 -6.481 1.00 3.42 H new ATOM 0 HA HIS A 22 -7.600 -3.825 -8.546 1.00 2.23 H new ATOM 0 HB2 HIS A 22 -7.863 -6.831 -8.173 1.00 42.25 H new ATOM 0 HB3 HIS A 22 -8.354 -6.031 -9.653 1.00 42.25 H new ATOM 0 HD2 HIS A 22 -6.235 -5.118 -11.287 1.00 32.32 H new ATOM 0 HE1 HIS A 22 -3.145 -6.879 -8.982 1.00 23.31 H new ATOM 0 HE2 HIS A 22 -3.705 -5.735 -11.179 1.00 44.11 H new ATOM 326 N TYR A 23 -10.031 -4.613 -6.659 1.00 31.21 N ATOM 327 CA TYR A 23 -11.466 -4.445 -6.394 1.00 0.11 C ATOM 328 C TYR A 23 -11.828 -2.965 -6.150 1.00 11.13 C ATOM 329 O TYR A 23 -13.001 -2.591 -6.181 1.00 11.41 O ATOM 330 CB TYR A 23 -11.885 -5.313 -5.195 1.00 12.01 C ATOM 331 CG TYR A 23 -11.797 -6.811 -5.467 1.00 72.54 C ATOM 332 CD1 TYR A 23 -10.612 -7.389 -5.913 1.00 51.33 C ATOM 333 CD2 TYR A 23 -12.901 -7.641 -5.289 1.00 53.42 C ATOM 334 CE1 TYR A 23 -10.530 -8.740 -6.175 1.00 63.31 C ATOM 335 CE2 TYR A 23 -12.823 -8.998 -5.545 1.00 22.35 C ATOM 336 CZ TYR A 23 -11.635 -9.541 -5.991 1.00 61.22 C ATOM 337 OH TYR A 23 -11.551 -10.893 -6.255 1.00 44.45 O ATOM 0 H TYR A 23 -9.474 -4.810 -5.827 1.00 31.21 H new ATOM 0 HA TYR A 23 -12.014 -4.772 -7.277 1.00 0.11 H new ATOM 0 HB2 TYR A 23 -11.252 -5.069 -4.342 1.00 12.01 H new ATOM 0 HB3 TYR A 23 -12.908 -5.062 -4.915 1.00 12.01 H new ATOM 0 HD1 TYR A 23 -9.740 -6.768 -6.057 1.00 51.33 H new ATOM 0 HD2 TYR A 23 -13.833 -7.218 -4.945 1.00 53.42 H new ATOM 0 HE1 TYR A 23 -9.602 -9.169 -6.523 1.00 63.31 H new ATOM 0 HE2 TYR A 23 -13.687 -9.629 -5.397 1.00 22.35 H new ATOM 0 HH TYR A 23 -12.416 -11.316 -6.074 1.00 44.45 H new ATOM 347 N GLY A 24 -10.816 -2.125 -5.907 1.00 11.11 N ATOM 348 CA GLY A 24 -11.042 -0.680 -5.771 1.00 4.44 C ATOM 349 C GLY A 24 -10.886 -0.142 -4.347 1.00 71.00 C ATOM 350 O GLY A 24 -11.044 1.059 -4.119 1.00 73.24 O ATOM 0 H GLY A 24 -9.844 -2.415 -5.801 1.00 11.11 H new ATOM 0 HA2 GLY A 24 -10.345 -0.154 -6.423 1.00 4.44 H new ATOM 0 HA3 GLY A 24 -12.046 -0.448 -6.125 1.00 4.44 H new ATOM 354 N GLY A 25 -10.578 -1.022 -3.395 1.00 53.41 N ATOM 355 CA GLY A 25 -10.410 -0.608 -2.002 1.00 14.02 C ATOM 356 C GLY A 25 -9.123 0.182 -1.752 1.00 24.24 C ATOM 357 O GLY A 25 -8.078 -0.130 -2.325 1.00 62.43 O ATOM 0 H GLY A 25 -10.441 -2.019 -3.560 1.00 53.41 H new ATOM 0 HA2 GLY A 25 -11.264 0.001 -1.707 1.00 14.02 H new ATOM 0 HA3 GLY A 25 -10.414 -1.493 -1.365 1.00 14.02 H new ATOM 361 N TYR A 26 -9.201 1.196 -0.882 1.00 73.20 N ATOM 362 CA TYR A 26 -8.057 2.077 -0.583 1.00 12.52 C ATOM 363 C TYR A 26 -7.833 2.245 0.935 1.00 64.21 C ATOM 364 O TYR A 26 -8.738 2.648 1.668 1.00 65.35 O ATOM 365 CB TYR A 26 -8.276 3.451 -1.237 1.00 52.51 C ATOM 366 CG TYR A 26 -7.288 4.519 -0.798 1.00 63.41 C ATOM 367 CD1 TYR A 26 -6.020 4.603 -1.364 1.00 41.33 C ATOM 368 CD2 TYR A 26 -7.628 5.447 0.185 1.00 21.12 C ATOM 369 CE1 TYR A 26 -5.125 5.579 -0.966 1.00 32.54 C ATOM 370 CE2 TYR A 26 -6.738 6.423 0.584 1.00 65.32 C ATOM 371 CZ TYR A 26 -5.489 6.485 0.007 1.00 73.10 C ATOM 372 OH TYR A 26 -4.601 7.462 0.402 1.00 21.32 O ATOM 0 H TYR A 26 -10.050 1.431 -0.367 1.00 73.20 H new ATOM 0 HA TYR A 26 -7.163 1.608 -0.994 1.00 12.52 H new ATOM 0 HB2 TYR A 26 -8.214 3.339 -2.319 1.00 52.51 H new ATOM 0 HB3 TYR A 26 -9.286 3.792 -1.009 1.00 52.51 H new ATOM 0 HD1 TYR A 26 -5.730 3.895 -2.126 1.00 41.33 H new ATOM 0 HD2 TYR A 26 -8.605 5.401 0.642 1.00 21.12 H new ATOM 0 HE1 TYR A 26 -4.145 5.631 -1.416 1.00 32.54 H new ATOM 0 HE2 TYR A 26 -7.020 7.135 1.345 1.00 65.32 H new ATOM 0 HH TYR A 26 -4.545 7.477 1.380 1.00 21.32 H new ATOM 382 N LEU A 27 -6.611 1.952 1.392 1.00 42.22 N ATOM 383 CA LEU A 27 -6.223 2.122 2.805 1.00 32.51 C ATOM 384 C LEU A 27 -4.823 2.755 2.926 1.00 33.03 C ATOM 385 O LEU A 27 -3.989 2.608 2.034 1.00 11.25 O ATOM 386 CB LEU A 27 -6.235 0.764 3.533 1.00 43.12 C ATOM 387 CG LEU A 27 -7.605 0.066 3.630 1.00 15.41 C ATOM 388 CD1 LEU A 27 -7.461 -1.318 4.263 1.00 54.40 C ATOM 389 CD2 LEU A 27 -8.596 0.921 4.422 1.00 5.43 C ATOM 0 H LEU A 27 -5.863 1.592 0.800 1.00 42.22 H new ATOM 0 HA LEU A 27 -6.949 2.789 3.269 1.00 32.51 H new ATOM 0 HB2 LEU A 27 -5.543 0.094 3.023 1.00 43.12 H new ATOM 0 HB3 LEU A 27 -5.851 0.911 4.543 1.00 43.12 H new ATOM 0 HG LEU A 27 -7.995 -0.058 2.620 1.00 15.41 H new ATOM 0 HD11 LEU A 27 -8.440 -1.794 4.323 1.00 54.40 H new ATOM 0 HD12 LEU A 27 -6.796 -1.930 3.653 1.00 54.40 H new ATOM 0 HD13 LEU A 27 -7.045 -1.218 5.265 1.00 54.40 H new ATOM 0 HD21 LEU A 27 -9.556 0.408 4.477 1.00 5.43 H new ATOM 0 HD22 LEU A 27 -8.213 1.083 5.429 1.00 5.43 H new ATOM 0 HD23 LEU A 27 -8.726 1.882 3.924 1.00 5.43 H new ATOM 401 N CYS A 28 -4.566 3.458 4.034 1.00 4.35 N ATOM 402 CA CYS A 28 -3.234 4.046 4.293 1.00 15.43 C ATOM 403 C CYS A 28 -2.614 3.503 5.585 1.00 42.51 C ATOM 404 O CYS A 28 -3.113 3.758 6.683 1.00 52.41 O ATOM 405 CB CYS A 28 -3.305 5.578 4.364 1.00 31.20 C ATOM 406 SG CYS A 28 -3.559 6.383 2.749 1.00 71.34 S ATOM 0 H CYS A 28 -5.254 3.637 4.766 1.00 4.35 H new ATOM 0 HA CYS A 28 -2.598 3.758 3.456 1.00 15.43 H new ATOM 0 HB2 CYS A 28 -4.117 5.863 5.033 1.00 31.20 H new ATOM 0 HB3 CYS A 28 -2.382 5.954 4.805 1.00 31.20 H new ATOM 411 N LEU A 29 -1.509 2.772 5.446 1.00 21.02 N ATOM 412 CA LEU A 29 -0.830 2.152 6.593 1.00 11.44 C ATOM 413 C LEU A 29 0.436 2.934 6.998 1.00 52.23 C ATOM 414 O LEU A 29 1.003 3.670 6.186 1.00 54.01 O ATOM 415 CB LEU A 29 -0.470 0.695 6.262 1.00 64.45 C ATOM 416 CG LEU A 29 -1.668 -0.231 5.984 1.00 4.13 C ATOM 417 CD1 LEU A 29 -1.196 -1.649 5.683 1.00 14.35 C ATOM 418 CD2 LEU A 29 -2.640 -0.225 7.166 1.00 15.34 C ATOM 0 H LEU A 29 -1.060 2.592 4.548 1.00 21.02 H new ATOM 0 HA LEU A 29 -1.516 2.174 7.440 1.00 11.44 H new ATOM 0 HB2 LEU A 29 0.183 0.689 5.390 1.00 64.45 H new ATOM 0 HB3 LEU A 29 0.103 0.282 7.092 1.00 64.45 H new ATOM 0 HG LEU A 29 -2.194 0.146 5.107 1.00 4.13 H new ATOM 0 HD11 LEU A 29 -2.059 -2.286 5.490 1.00 14.35 H new ATOM 0 HD12 LEU A 29 -0.549 -1.639 4.806 1.00 14.35 H new ATOM 0 HD13 LEU A 29 -0.642 -2.037 6.538 1.00 14.35 H new ATOM 0 HD21 LEU A 29 -3.480 -0.885 6.950 1.00 15.34 H new ATOM 0 HD22 LEU A 29 -2.126 -0.573 8.062 1.00 15.34 H new ATOM 0 HD23 LEU A 29 -3.008 0.788 7.329 1.00 15.34 H new ATOM 430 N PRO A 30 0.893 2.787 8.265 1.00 54.02 N ATOM 431 CA PRO A 30 2.100 3.476 8.768 1.00 15.11 C ATOM 432 C PRO A 30 3.360 3.203 7.925 1.00 1.34 C ATOM 433 O PRO A 30 3.479 2.166 7.271 1.00 53.12 O ATOM 434 CB PRO A 30 2.271 2.908 10.188 1.00 45.11 C ATOM 435 CG PRO A 30 0.905 2.450 10.580 1.00 72.33 C ATOM 436 CD PRO A 30 0.266 1.953 9.313 1.00 2.34 C ATOM 0 HA PRO A 30 1.980 4.559 8.730 1.00 15.11 H new ATOM 0 HB2 PRO A 30 2.984 2.084 10.202 1.00 45.11 H new ATOM 0 HB3 PRO A 30 2.647 3.666 10.875 1.00 45.11 H new ATOM 0 HG2 PRO A 30 0.956 1.660 11.329 1.00 72.33 H new ATOM 0 HG3 PRO A 30 0.328 3.266 11.016 1.00 72.33 H new ATOM 0 HD2 PRO A 30 0.461 0.893 9.153 1.00 2.34 H new ATOM 0 HD3 PRO A 30 -0.817 2.078 9.333 1.00 2.34 H new ATOM 444 N ARG A 31 4.310 4.136 7.970 1.00 51.22 N ATOM 445 CA ARG A 31 5.563 4.033 7.202 1.00 70.31 C ATOM 446 C ARG A 31 6.602 3.139 7.916 1.00 51.41 C ATOM 447 O ARG A 31 7.771 3.094 7.535 1.00 23.43 O ATOM 448 CB ARG A 31 6.135 5.443 6.973 1.00 43.45 C ATOM 449 CG ARG A 31 7.326 5.497 6.013 1.00 41.10 C ATOM 450 CD ARG A 31 7.882 6.910 5.872 1.00 74.40 C ATOM 451 NE ARG A 31 9.101 6.940 5.065 1.00 44.40 N ATOM 452 CZ ARG A 31 9.720 8.029 4.702 1.00 62.22 C ATOM 453 NH1 ARG A 31 9.256 9.194 5.016 1.00 23.34 N ATOM 454 NH2 ARG A 31 10.816 7.951 4.024 1.00 41.03 N ATOM 0 H ARG A 31 4.240 4.982 8.535 1.00 51.22 H new ATOM 0 HA ARG A 31 5.341 3.564 6.243 1.00 70.31 H new ATOM 0 HB2 ARG A 31 5.343 6.084 6.586 1.00 43.45 H new ATOM 0 HB3 ARG A 31 6.440 5.858 7.934 1.00 43.45 H new ATOM 0 HG2 ARG A 31 8.112 4.832 6.372 1.00 41.10 H new ATOM 0 HG3 ARG A 31 7.020 5.128 5.034 1.00 41.10 H new ATOM 0 HD2 ARG A 31 7.129 7.552 5.415 1.00 74.40 H new ATOM 0 HD3 ARG A 31 8.092 7.318 6.861 1.00 74.40 H new ATOM 0 HE ARG A 31 9.494 6.048 4.765 1.00 44.40 H new ATOM 0 HH11 ARG A 31 8.394 9.271 5.555 1.00 23.34 H new ATOM 0 HH12 ARG A 31 9.752 10.036 4.724 1.00 23.34 H new ATOM 0 HH21 ARG A 31 11.197 7.039 3.773 1.00 41.03 H new ATOM 0 HH22 ARG A 31 11.301 8.802 3.739 1.00 41.03 H new ATOM 468 N SER A 32 6.168 2.417 8.946 1.00 10.43 N ATOM 469 CA SER A 32 7.068 1.559 9.737 1.00 1.44 C ATOM 470 C SER A 32 7.605 0.366 8.925 1.00 22.12 C ATOM 471 O SER A 32 8.520 -0.331 9.367 1.00 41.14 O ATOM 472 CB SER A 32 6.345 1.039 10.987 1.00 4.42 C ATOM 473 OG SER A 32 5.202 0.271 10.639 1.00 3.25 O ATOM 0 H SER A 32 5.197 2.404 9.259 1.00 10.43 H new ATOM 0 HA SER A 32 7.919 2.176 10.027 1.00 1.44 H new ATOM 0 HB2 SER A 32 7.029 0.430 11.579 1.00 4.42 H new ATOM 0 HB3 SER A 32 6.045 1.880 11.612 1.00 4.42 H new ATOM 0 HG SER A 32 4.762 -0.049 11.454 1.00 3.25 H new ATOM 479 N ALA A 33 7.041 0.134 7.742 1.00 61.22 N ATOM 480 CA ALA A 33 7.456 -0.988 6.890 1.00 23.42 C ATOM 481 C ALA A 33 8.609 -0.607 5.943 1.00 61.32 C ATOM 482 O ALA A 33 8.790 0.560 5.597 1.00 74.32 O ATOM 483 CB ALA A 33 6.263 -1.502 6.092 1.00 12.14 C ATOM 0 H ALA A 33 6.294 0.706 7.348 1.00 61.22 H new ATOM 0 HA ALA A 33 7.826 -1.778 7.544 1.00 23.42 H new ATOM 0 HB1 ALA A 33 6.578 -2.334 5.462 1.00 12.14 H new ATOM 0 HB2 ALA A 33 5.485 -1.839 6.777 1.00 12.14 H new ATOM 0 HB3 ALA A 33 5.872 -0.700 5.465 1.00 12.14 H new ATOM 489 N ALA A 34 9.391 -1.606 5.534 1.00 12.43 N ATOM 490 CA ALA A 34 10.494 -1.398 4.587 1.00 1.53 C ATOM 491 C ALA A 34 10.204 -2.094 3.246 1.00 72.33 C ATOM 492 O ALA A 34 9.476 -3.080 3.197 1.00 63.21 O ATOM 493 CB ALA A 34 11.800 -1.904 5.188 1.00 22.44 C ATOM 0 H ALA A 34 9.283 -2.572 5.843 1.00 12.43 H new ATOM 0 HA ALA A 34 10.589 -0.330 4.394 1.00 1.53 H new ATOM 0 HB1 ALA A 34 12.612 -1.746 4.479 1.00 22.44 H new ATOM 0 HB2 ALA A 34 12.011 -1.361 6.109 1.00 22.44 H new ATOM 0 HB3 ALA A 34 11.712 -2.968 5.407 1.00 22.44 H new ATOM 499 N VAL A 35 10.795 -1.587 2.165 1.00 34.03 N ATOM 500 CA VAL A 35 10.483 -2.060 0.806 1.00 54.22 C ATOM 501 C VAL A 35 11.320 -3.287 0.385 1.00 4.24 C ATOM 502 O VAL A 35 11.355 -3.642 -0.795 1.00 60.52 O ATOM 503 CB VAL A 35 10.689 -0.921 -0.231 1.00 52.43 C ATOM 504 CG1 VAL A 35 9.762 0.257 0.066 1.00 35.35 C ATOM 505 CG2 VAL A 35 12.151 -0.467 -0.260 1.00 20.52 C ATOM 0 H VAL A 35 11.495 -0.846 2.198 1.00 34.03 H new ATOM 0 HA VAL A 35 9.437 -2.366 0.826 1.00 54.22 H new ATOM 0 HB VAL A 35 10.437 -1.312 -1.217 1.00 52.43 H new ATOM 0 HG11 VAL A 35 9.924 1.042 -0.672 1.00 35.35 H new ATOM 0 HG12 VAL A 35 8.725 -0.076 0.021 1.00 35.35 H new ATOM 0 HG13 VAL A 35 9.975 0.646 1.062 1.00 35.35 H new ATOM 0 HG21 VAL A 35 12.270 0.331 -0.993 1.00 20.52 H new ATOM 0 HG22 VAL A 35 12.438 -0.100 0.725 1.00 20.52 H new ATOM 0 HG23 VAL A 35 12.788 -1.308 -0.533 1.00 20.52 H new ATOM 515 N ILE A 36 11.974 -3.946 1.342 1.00 30.34 N ATOM 516 CA ILE A 36 12.805 -5.119 1.033 1.00 3.31 C ATOM 517 C ILE A 36 11.949 -6.361 0.737 1.00 33.55 C ATOM 518 O ILE A 36 10.774 -6.425 1.102 1.00 64.34 O ATOM 519 CB ILE A 36 13.808 -5.454 2.174 1.00 13.34 C ATOM 520 CG1 ILE A 36 13.109 -6.124 3.378 1.00 11.32 C ATOM 521 CG2 ILE A 36 14.546 -4.190 2.614 1.00 72.11 C ATOM 522 CD1 ILE A 36 12.141 -5.233 4.128 1.00 64.24 C ATOM 0 H ILE A 36 11.948 -3.694 2.330 1.00 30.34 H new ATOM 0 HA ILE A 36 13.372 -4.851 0.141 1.00 3.31 H new ATOM 0 HB ILE A 36 14.530 -6.170 1.782 1.00 13.34 H new ATOM 0 HG12 ILE A 36 12.571 -7.004 3.024 1.00 11.32 H new ATOM 0 HG13 ILE A 36 13.871 -6.475 4.074 1.00 11.32 H new ATOM 0 HG21 ILE A 36 15.245 -4.436 3.413 1.00 72.11 H new ATOM 0 HG22 ILE A 36 15.094 -3.775 1.768 1.00 72.11 H new ATOM 0 HG23 ILE A 36 13.826 -3.456 2.976 1.00 72.11 H new ATOM 0 HD11 ILE A 36 11.700 -5.790 4.955 1.00 64.24 H new ATOM 0 HD12 ILE A 36 12.673 -4.365 4.518 1.00 64.24 H new ATOM 0 HD13 ILE A 36 11.352 -4.902 3.452 1.00 64.24 H new ATOM 534 N ASN A 37 12.548 -7.354 0.083 1.00 15.43 N ATOM 535 CA ASN A 37 11.844 -8.599 -0.243 1.00 14.03 C ATOM 536 C ASN A 37 12.018 -9.665 0.850 1.00 51.22 C ATOM 537 O ASN A 37 13.137 -10.008 1.229 1.00 10.24 O ATOM 538 CB ASN A 37 12.313 -9.152 -1.592 1.00 53.12 C ATOM 539 CG ASN A 37 11.737 -10.533 -1.879 1.00 22.25 C ATOM 540 OD1 ASN A 37 12.401 -11.543 -1.698 1.00 31.23 O ATOM 541 ND2 ASN A 37 10.481 -10.590 -2.276 1.00 71.04 N ATOM 0 H ASN A 37 13.518 -7.324 -0.233 1.00 15.43 H new ATOM 0 HA ASN A 37 10.783 -8.356 -0.305 1.00 14.03 H new ATOM 0 HB2 ASN A 37 12.019 -8.465 -2.386 1.00 53.12 H new ATOM 0 HB3 ASN A 37 13.402 -9.205 -1.603 1.00 53.12 H new ATOM 0 HD21 ASN A 37 10.039 -11.494 -2.440 1.00 71.04 H new ATOM 0 HD22 ASN A 37 9.952 -9.730 -2.419 1.00 71.04 H new ATOM 548 N ASP A 38 10.885 -10.180 1.326 1.00 13.03 N ATOM 549 CA ASP A 38 10.828 -11.242 2.341 1.00 4.22 C ATOM 550 C ASP A 38 11.488 -10.833 3.671 1.00 62.31 C ATOM 551 O ASP A 38 12.699 -10.618 3.759 1.00 13.21 O ATOM 552 CB ASP A 38 11.446 -12.547 1.830 1.00 32.43 C ATOM 553 CG ASP A 38 10.967 -13.743 2.641 1.00 1.42 C ATOM 554 OD1 ASP A 38 11.269 -13.818 3.854 1.00 32.15 O ATOM 555 OD2 ASP A 38 10.236 -14.586 2.091 1.00 74.14 O ATOM 0 H ASP A 38 9.965 -9.869 1.015 1.00 13.03 H new ATOM 0 HA ASP A 38 9.768 -11.407 2.536 1.00 4.22 H new ATOM 0 HB2 ASP A 38 11.185 -12.689 0.781 1.00 32.43 H new ATOM 0 HB3 ASP A 38 12.533 -12.482 1.882 1.00 32.43 H new ATOM 560 N LEU A 39 10.665 -10.752 4.710 1.00 61.35 N ATOM 561 CA LEU A 39 11.122 -10.411 6.056 1.00 41.24 C ATOM 562 C LEU A 39 10.424 -11.293 7.108 1.00 45.34 C ATOM 563 O LEU A 39 10.231 -10.882 8.253 1.00 30.10 O ATOM 564 CB LEU A 39 10.902 -8.902 6.348 1.00 21.12 C ATOM 565 CG LEU A 39 9.625 -8.231 5.774 1.00 33.13 C ATOM 566 CD1 LEU A 39 9.726 -8.045 4.259 1.00 22.33 C ATOM 567 CD2 LEU A 39 8.362 -9.010 6.146 1.00 73.23 C ATOM 0 H LEU A 39 9.661 -10.921 4.645 1.00 61.35 H new ATOM 0 HA LEU A 39 12.193 -10.607 6.115 1.00 41.24 H new ATOM 0 HB2 LEU A 39 10.893 -8.768 7.430 1.00 21.12 H new ATOM 0 HB3 LEU A 39 11.766 -8.358 5.967 1.00 21.12 H new ATOM 0 HG LEU A 39 9.549 -7.243 6.229 1.00 33.13 H new ATOM 0 HD11 LEU A 39 8.816 -7.573 3.889 1.00 22.33 H new ATOM 0 HD12 LEU A 39 10.583 -7.413 4.026 1.00 22.33 H new ATOM 0 HD13 LEU A 39 9.851 -9.016 3.781 1.00 22.33 H new ATOM 0 HD21 LEU A 39 7.489 -8.510 5.727 1.00 73.23 H new ATOM 0 HD22 LEU A 39 8.427 -10.022 5.746 1.00 73.23 H new ATOM 0 HD23 LEU A 39 8.268 -9.054 7.231 1.00 73.23 H new ATOM 579 N HIS A 40 10.078 -12.523 6.708 1.00 51.21 N ATOM 580 CA HIS A 40 9.370 -13.465 7.590 1.00 54.20 C ATOM 581 C HIS A 40 10.156 -13.730 8.886 1.00 65.42 C ATOM 582 O HIS A 40 11.224 -14.342 8.857 1.00 32.03 O ATOM 583 CB HIS A 40 9.120 -14.797 6.865 1.00 71.32 C ATOM 584 CG HIS A 40 8.160 -14.697 5.717 1.00 2.22 C ATOM 585 ND1 HIS A 40 8.557 -14.685 4.397 1.00 21.13 N ATOM 586 CD2 HIS A 40 6.805 -14.618 5.695 1.00 45.20 C ATOM 587 CE1 HIS A 40 7.500 -14.598 3.618 1.00 34.44 C ATOM 588 NE2 HIS A 40 6.426 -14.559 4.377 1.00 64.13 N ATOM 0 H HIS A 40 10.276 -12.891 5.778 1.00 51.21 H new ATOM 0 HA HIS A 40 8.417 -13.006 7.853 1.00 54.20 H new ATOM 0 HB2 HIS A 40 10.071 -15.183 6.497 1.00 71.32 H new ATOM 0 HB3 HIS A 40 8.738 -15.523 7.583 1.00 71.32 H new ATOM 0 HD2 HIS A 40 6.149 -14.604 6.553 1.00 45.20 H new ATOM 0 HE1 HIS A 40 7.512 -14.564 2.539 1.00 34.44 H new ATOM 0 HE2 HIS A 40 5.465 -14.495 4.040 1.00 64.13 H new ATOM 597 N GLY A 41 9.610 -13.278 10.014 1.00 40.03 N ATOM 598 CA GLY A 41 10.256 -13.495 11.306 1.00 63.52 C ATOM 599 C GLY A 41 10.117 -14.929 11.817 1.00 0.41 C ATOM 600 O GLY A 41 10.633 -15.270 12.886 1.00 43.32 O ATOM 0 H GLY A 41 8.730 -12.764 10.059 1.00 40.03 H new ATOM 0 HA2 GLY A 41 11.314 -13.247 11.222 1.00 63.52 H new ATOM 0 HA3 GLY A 41 9.826 -12.812 12.039 1.00 63.52 H new ATOM 604 N GLU A 42 9.409 -15.769 11.058 1.00 52.33 N ATOM 605 CA GLU A 42 9.213 -17.176 11.422 1.00 32.25 C ATOM 606 C GLU A 42 10.509 -17.988 11.250 1.00 23.31 C ATOM 607 O GLU A 42 11.004 -18.593 12.204 1.00 12.51 O ATOM 608 CB GLU A 42 8.090 -17.814 10.578 1.00 72.24 C ATOM 609 CG GLU A 42 6.735 -17.099 10.659 1.00 72.11 C ATOM 610 CD GLU A 42 6.609 -15.920 9.700 1.00 60.23 C ATOM 611 OE1 GLU A 42 7.016 -14.797 10.058 1.00 62.21 O ATOM 612 OE2 GLU A 42 6.086 -16.113 8.583 1.00 35.34 O ATOM 0 H GLU A 42 8.960 -15.498 10.183 1.00 52.33 H new ATOM 0 HA GLU A 42 8.926 -17.197 12.473 1.00 32.25 H new ATOM 0 HB2 GLU A 42 8.409 -17.840 9.536 1.00 72.24 H new ATOM 0 HB3 GLU A 42 7.958 -18.848 10.897 1.00 72.24 H new ATOM 0 HG2 GLU A 42 5.942 -17.816 10.446 1.00 72.11 H new ATOM 0 HG3 GLU A 42 6.580 -16.746 11.678 1.00 72.11 H new ATOM 619 N GLY A 43 11.061 -17.990 10.035 1.00 3.23 N ATOM 620 CA GLY A 43 12.266 -18.773 9.762 1.00 31.32 C ATOM 621 C GLY A 43 12.826 -18.566 8.351 1.00 64.53 C ATOM 622 O GLY A 43 12.861 -17.436 7.857 1.00 13.41 O ATOM 0 H GLY A 43 10.700 -17.467 9.237 1.00 3.23 H new ATOM 0 HA2 GLY A 43 13.033 -18.510 10.490 1.00 31.32 H new ATOM 0 HA3 GLY A 43 12.042 -19.830 9.903 1.00 31.32 H new ATOM 626 N PRO A 44 13.279 -19.646 7.677 1.00 25.30 N ATOM 627 CA PRO A 44 13.903 -19.559 6.338 1.00 14.11 C ATOM 628 C PRO A 44 12.940 -19.061 5.236 1.00 72.11 C ATOM 629 O PRO A 44 11.834 -19.586 5.081 1.00 71.33 O ATOM 630 CB PRO A 44 14.345 -21.007 6.049 1.00 32.52 C ATOM 631 CG PRO A 44 14.332 -21.695 7.377 1.00 1.14 C ATOM 632 CD PRO A 44 13.235 -21.037 8.163 1.00 23.54 C ATOM 0 HA PRO A 44 14.716 -18.833 6.333 1.00 14.11 H new ATOM 0 HB2 PRO A 44 13.667 -21.493 5.347 1.00 32.52 H new ATOM 0 HB3 PRO A 44 15.339 -21.033 5.602 1.00 32.52 H new ATOM 0 HG2 PRO A 44 14.146 -22.763 7.263 1.00 1.14 H new ATOM 0 HG3 PRO A 44 15.292 -21.591 7.882 1.00 1.14 H new ATOM 0 HD2 PRO A 44 12.267 -21.501 7.975 1.00 23.54 H new ATOM 0 HD3 PRO A 44 13.414 -21.097 9.237 1.00 23.54 H new ATOM 640 N PRO A 45 13.363 -18.052 4.442 1.00 31.32 N ATOM 641 CA PRO A 45 12.538 -17.481 3.355 1.00 24.04 C ATOM 642 C PRO A 45 12.183 -18.501 2.251 1.00 50.42 C ATOM 643 O PRO A 45 13.048 -19.254 1.787 1.00 22.03 O ATOM 644 CB PRO A 45 13.425 -16.358 2.780 1.00 30.33 C ATOM 645 CG PRO A 45 14.429 -16.069 3.847 1.00 70.44 C ATOM 646 CD PRO A 45 14.672 -17.379 4.539 1.00 73.21 C ATOM 0 HA PRO A 45 11.573 -17.141 3.732 1.00 24.04 H new ATOM 0 HB2 PRO A 45 13.911 -16.673 1.857 1.00 30.33 H new ATOM 0 HB3 PRO A 45 12.835 -15.472 2.543 1.00 30.33 H new ATOM 0 HG2 PRO A 45 15.351 -15.674 3.421 1.00 70.44 H new ATOM 0 HG3 PRO A 45 14.054 -15.321 4.545 1.00 70.44 H new ATOM 0 HD2 PRO A 45 15.459 -17.954 4.050 1.00 73.21 H new ATOM 0 HD3 PRO A 45 14.977 -17.237 5.576 1.00 73.21 H new ATOM 654 N PRO A 46 10.904 -18.538 1.813 1.00 43.05 N ATOM 655 CA PRO A 46 10.450 -19.433 0.729 1.00 74.33 C ATOM 656 C PRO A 46 11.205 -19.210 -0.600 1.00 45.24 C ATOM 657 O PRO A 46 11.732 -18.123 -0.857 1.00 45.34 O ATOM 658 CB PRO A 46 8.957 -19.078 0.569 1.00 0.21 C ATOM 659 CG PRO A 46 8.807 -17.740 1.212 1.00 44.03 C ATOM 660 CD PRO A 46 9.798 -17.724 2.341 1.00 21.41 C ATOM 0 HA PRO A 46 10.633 -20.479 0.975 1.00 74.33 H new ATOM 0 HB2 PRO A 46 8.670 -19.045 -0.482 1.00 0.21 H new ATOM 0 HB3 PRO A 46 8.321 -19.821 1.050 1.00 0.21 H new ATOM 0 HG2 PRO A 46 9.009 -16.938 0.502 1.00 44.03 H new ATOM 0 HG3 PRO A 46 7.791 -17.593 1.579 1.00 44.03 H new ATOM 0 HD2 PRO A 46 10.120 -16.711 2.582 1.00 21.41 H new ATOM 0 HD3 PRO A 46 9.380 -18.151 3.253 1.00 21.41 H new ATOM 668 N PRO A 47 11.261 -20.244 -1.466 1.00 33.35 N ATOM 669 CA PRO A 47 11.962 -20.161 -2.762 1.00 61.14 C ATOM 670 C PRO A 47 11.196 -19.359 -3.833 1.00 75.15 C ATOM 671 O PRO A 47 11.759 -18.993 -4.865 1.00 42.35 O ATOM 672 CB PRO A 47 12.076 -21.630 -3.179 1.00 52.35 C ATOM 673 CG PRO A 47 10.884 -22.282 -2.565 1.00 15.23 C ATOM 674 CD PRO A 47 10.665 -21.581 -1.249 1.00 35.32 C ATOM 0 HA PRO A 47 12.913 -19.636 -2.668 1.00 61.14 H new ATOM 0 HB2 PRO A 47 12.073 -21.737 -4.264 1.00 52.35 H new ATOM 0 HB3 PRO A 47 13.003 -22.075 -2.818 1.00 52.35 H new ATOM 0 HG2 PRO A 47 10.010 -22.186 -3.209 1.00 15.23 H new ATOM 0 HG3 PRO A 47 11.055 -23.348 -2.416 1.00 15.23 H new ATOM 0 HD2 PRO A 47 9.606 -21.513 -1.002 1.00 35.32 H new ATOM 0 HD3 PRO A 47 11.150 -22.108 -0.428 1.00 35.32 H new ATOM 682 N VAL A 48 9.909 -19.090 -3.591 1.00 14.21 N ATOM 683 CA VAL A 48 9.074 -18.376 -4.568 1.00 24.32 C ATOM 684 C VAL A 48 8.133 -17.344 -3.903 1.00 63.11 C ATOM 685 O VAL A 48 7.096 -17.693 -3.331 1.00 61.15 O ATOM 686 CB VAL A 48 8.255 -19.371 -5.439 1.00 14.35 C ATOM 687 CG1 VAL A 48 7.461 -20.350 -4.572 1.00 64.11 C ATOM 688 CG2 VAL A 48 7.336 -18.623 -6.408 1.00 33.21 C ATOM 0 H VAL A 48 9.423 -19.353 -2.733 1.00 14.21 H new ATOM 0 HA VAL A 48 9.758 -17.823 -5.213 1.00 24.32 H new ATOM 0 HB VAL A 48 8.963 -19.954 -6.028 1.00 14.35 H new ATOM 0 HG11 VAL A 48 6.900 -21.031 -5.212 1.00 64.11 H new ATOM 0 HG12 VAL A 48 8.147 -20.922 -3.947 1.00 64.11 H new ATOM 0 HG13 VAL A 48 6.769 -19.796 -3.938 1.00 64.11 H new ATOM 0 HG21 VAL A 48 6.775 -19.342 -7.005 1.00 33.21 H new ATOM 0 HG22 VAL A 48 6.642 -18.000 -5.844 1.00 33.21 H new ATOM 0 HG23 VAL A 48 7.936 -17.994 -7.066 1.00 33.21 H new ATOM 698 N PRO A 49 8.507 -16.049 -3.940 1.00 2.14 N ATOM 699 CA PRO A 49 7.642 -14.951 -3.497 1.00 41.32 C ATOM 700 C PRO A 49 6.807 -14.359 -4.655 1.00 3.01 C ATOM 701 O PRO A 49 7.262 -14.329 -5.799 1.00 72.11 O ATOM 702 CB PRO A 49 8.664 -13.934 -2.988 1.00 62.51 C ATOM 703 CG PRO A 49 9.852 -14.109 -3.888 1.00 23.10 C ATOM 704 CD PRO A 49 9.827 -15.549 -4.375 1.00 0.35 C ATOM 0 HA PRO A 49 6.903 -15.259 -2.757 1.00 41.32 H new ATOM 0 HB2 PRO A 49 8.273 -12.918 -3.041 1.00 62.51 H new ATOM 0 HB3 PRO A 49 8.925 -14.121 -1.946 1.00 62.51 H new ATOM 0 HG2 PRO A 49 9.806 -13.416 -4.728 1.00 23.10 H new ATOM 0 HG3 PRO A 49 10.777 -13.898 -3.352 1.00 23.10 H new ATOM 0 HD2 PRO A 49 9.939 -15.606 -5.458 1.00 0.35 H new ATOM 0 HD3 PRO A 49 10.638 -16.132 -3.939 1.00 0.35 H new ATOM 712 N PRO A 50 5.577 -13.869 -4.382 1.00 52.21 N ATOM 713 CA PRO A 50 4.701 -13.298 -5.429 1.00 0.33 C ATOM 714 C PRO A 50 5.292 -12.034 -6.088 1.00 71.44 C ATOM 715 O PRO A 50 4.899 -11.656 -7.194 1.00 75.14 O ATOM 716 CB PRO A 50 3.404 -12.966 -4.668 1.00 4.25 C ATOM 717 CG PRO A 50 3.820 -12.846 -3.238 1.00 24.14 C ATOM 718 CD PRO A 50 4.941 -13.833 -3.051 1.00 1.15 C ATOM 0 HA PRO A 50 4.559 -13.992 -6.258 1.00 0.33 H new ATOM 0 HB2 PRO A 50 2.960 -12.039 -5.030 1.00 4.25 H new ATOM 0 HB3 PRO A 50 2.657 -13.749 -4.798 1.00 4.25 H new ATOM 0 HG2 PRO A 50 4.150 -11.832 -3.011 1.00 24.14 H new ATOM 0 HG3 PRO A 50 2.988 -13.068 -2.569 1.00 24.14 H new ATOM 0 HD2 PRO A 50 5.639 -13.509 -2.279 1.00 1.15 H new ATOM 0 HD3 PRO A 50 4.570 -14.814 -2.754 1.00 1.15 H new ATOM 726 N ALA A 51 6.238 -11.388 -5.398 1.00 65.41 N ATOM 727 CA ALA A 51 6.914 -10.189 -5.913 1.00 44.31 C ATOM 728 C ALA A 51 8.064 -9.763 -4.986 1.00 44.51 C ATOM 729 O ALA A 51 8.201 -10.284 -3.878 1.00 5.22 O ATOM 730 CB ALA A 51 5.920 -9.039 -6.064 1.00 33.14 C ATOM 0 H ALA A 51 6.556 -11.678 -4.473 1.00 65.41 H new ATOM 0 HA ALA A 51 7.329 -10.434 -6.891 1.00 44.31 H new ATOM 0 HB1 ALA A 51 6.437 -8.159 -6.446 1.00 33.14 H new ATOM 0 HB2 ALA A 51 5.132 -9.328 -6.760 1.00 33.14 H new ATOM 0 HB3 ALA A 51 5.480 -8.808 -5.094 1.00 33.14 H new ATOM 736 N GLN A 52 8.866 -8.792 -5.424 1.00 5.43 N ATOM 737 CA GLN A 52 9.970 -8.257 -4.604 1.00 51.03 C ATOM 738 C GLN A 52 9.470 -7.239 -3.558 1.00 40.11 C ATOM 739 O GLN A 52 10.195 -6.324 -3.166 1.00 43.24 O ATOM 740 CB GLN A 52 11.054 -7.604 -5.488 1.00 30.40 C ATOM 741 CG GLN A 52 10.599 -6.366 -6.268 1.00 60.34 C ATOM 742 CD GLN A 52 9.691 -6.694 -7.437 1.00 62.44 C ATOM 743 OE1 GLN A 52 8.471 -6.755 -7.299 1.00 41.11 O ATOM 744 NE2 GLN A 52 10.275 -6.909 -8.595 1.00 11.41 N ATOM 0 H GLN A 52 8.777 -8.355 -6.341 1.00 5.43 H new ATOM 0 HA GLN A 52 10.405 -9.104 -4.074 1.00 51.03 H new ATOM 0 HB2 GLN A 52 11.897 -7.326 -4.856 1.00 30.40 H new ATOM 0 HB3 GLN A 52 11.419 -8.347 -6.197 1.00 30.40 H new ATOM 0 HG2 GLN A 52 10.078 -5.690 -5.591 1.00 60.34 H new ATOM 0 HG3 GLN A 52 11.476 -5.834 -6.636 1.00 60.34 H new ATOM 0 HE21 GLN A 52 11.290 -6.850 -8.673 1.00 11.41 H new ATOM 0 HE22 GLN A 52 9.713 -7.135 -9.416 1.00 11.41 H new ATOM 753 N HIS A 53 8.242 -7.425 -3.077 1.00 1.12 N ATOM 754 CA HIS A 53 7.637 -6.499 -2.114 1.00 21.53 C ATOM 755 C HIS A 53 7.208 -7.221 -0.826 1.00 64.43 C ATOM 756 O HIS A 53 6.821 -8.393 -0.859 1.00 2.45 O ATOM 757 CB HIS A 53 6.435 -5.791 -2.750 1.00 23.41 C ATOM 758 CG HIS A 53 6.815 -4.827 -3.833 1.00 61.11 C ATOM 759 ND1 HIS A 53 6.920 -5.178 -5.161 1.00 43.20 N ATOM 760 CD2 HIS A 53 7.116 -3.509 -3.775 1.00 41.32 C ATOM 761 CE1 HIS A 53 7.264 -4.121 -5.867 1.00 62.20 C ATOM 762 NE2 HIS A 53 7.388 -3.093 -5.054 1.00 71.42 N ATOM 0 H HIS A 53 7.644 -8.209 -3.337 1.00 1.12 H new ATOM 0 HA HIS A 53 8.390 -5.759 -1.843 1.00 21.53 H new ATOM 0 HB2 HIS A 53 5.758 -6.540 -3.162 1.00 23.41 H new ATOM 0 HB3 HIS A 53 5.886 -5.257 -1.975 1.00 23.41 H new ATOM 0 HD2 HIS A 53 7.138 -2.897 -2.885 1.00 41.32 H new ATOM 0 HE1 HIS A 53 7.419 -4.101 -6.936 1.00 62.20 H new ATOM 0 HE2 HIS A 53 7.644 -2.145 -5.329 1.00 71.42 H new ATOM 771 N PRO A 54 7.267 -6.523 0.328 1.00 4.50 N ATOM 772 CA PRO A 54 6.888 -7.095 1.638 1.00 71.33 C ATOM 773 C PRO A 54 5.383 -7.392 1.763 1.00 74.04 C ATOM 774 O PRO A 54 4.982 -8.321 2.467 1.00 42.33 O ATOM 775 CB PRO A 54 7.295 -5.992 2.631 1.00 40.52 C ATOM 776 CG PRO A 54 7.259 -4.738 1.829 1.00 10.34 C ATOM 777 CD PRO A 54 7.731 -5.125 0.457 1.00 1.35 C ATOM 0 HA PRO A 54 7.371 -8.057 1.806 1.00 71.33 H new ATOM 0 HB2 PRO A 54 6.607 -5.944 3.475 1.00 40.52 H new ATOM 0 HB3 PRO A 54 8.289 -6.173 3.040 1.00 40.52 H new ATOM 0 HG2 PRO A 54 6.252 -4.323 1.795 1.00 10.34 H new ATOM 0 HG3 PRO A 54 7.904 -3.975 2.265 1.00 10.34 H new ATOM 0 HD2 PRO A 54 7.301 -4.484 -0.313 1.00 1.35 H new ATOM 0 HD3 PRO A 54 8.815 -5.049 0.367 1.00 1.35 H new ATOM 785 N ASN A 55 4.562 -6.611 1.055 1.00 41.33 N ATOM 786 CA ASN A 55 3.098 -6.685 1.177 1.00 34.22 C ATOM 787 C ASN A 55 2.634 -6.571 2.648 1.00 22.14 C ATOM 788 O ASN A 55 2.051 -7.502 3.205 1.00 70.22 O ATOM 789 CB ASN A 55 2.551 -7.966 0.526 1.00 1.24 C ATOM 790 CG ASN A 55 2.792 -7.997 -0.977 1.00 33.54 C ATOM 791 OD1 ASN A 55 3.769 -7.446 -1.473 1.00 72.12 O ATOM 792 ND2 ASN A 55 1.894 -8.615 -1.715 1.00 11.40 N ATOM 0 H ASN A 55 4.887 -5.914 0.385 1.00 41.33 H new ATOM 0 HA ASN A 55 2.688 -5.829 0.640 1.00 34.22 H new ATOM 0 HB2 ASN A 55 3.023 -8.835 0.986 1.00 1.24 H new ATOM 0 HB3 ASN A 55 1.482 -8.043 0.722 1.00 1.24 H new ATOM 0 HD21 ASN A 55 2.000 -8.645 -2.729 1.00 11.40 H new ATOM 0 HD22 ASN A 55 1.092 -9.064 -1.273 1.00 11.40 H new ATOM 799 N PRO A 56 2.910 -5.413 3.296 1.00 54.14 N ATOM 800 CA PRO A 56 2.505 -5.146 4.695 1.00 12.01 C ATOM 801 C PRO A 56 0.976 -5.084 4.859 1.00 10.52 C ATOM 802 O PRO A 56 0.449 -5.146 5.974 1.00 64.24 O ATOM 803 CB PRO A 56 3.142 -3.778 5.013 1.00 53.40 C ATOM 804 CG PRO A 56 4.152 -3.553 3.934 1.00 1.31 C ATOM 805 CD PRO A 56 3.618 -4.256 2.719 1.00 53.33 C ATOM 0 HA PRO A 56 2.831 -5.940 5.367 1.00 12.01 H new ATOM 0 HB2 PRO A 56 2.392 -2.987 5.021 1.00 53.40 H new ATOM 0 HB3 PRO A 56 3.611 -3.782 5.997 1.00 53.40 H new ATOM 0 HG2 PRO A 56 4.288 -2.489 3.742 1.00 1.31 H new ATOM 0 HG3 PRO A 56 5.125 -3.952 4.220 1.00 1.31 H new ATOM 0 HD2 PRO A 56 2.948 -3.617 2.144 1.00 53.33 H new ATOM 0 HD3 PRO A 56 4.418 -4.566 2.047 1.00 53.33 H new ATOM 813 N CYS A 57 0.272 -4.948 3.737 1.00 1.12 N ATOM 814 CA CYS A 57 -1.182 -4.774 3.740 1.00 32.25 C ATOM 815 C CYS A 57 -1.883 -6.142 3.785 1.00 75.05 C ATOM 816 O CYS A 57 -1.558 -7.034 3.000 1.00 30.40 O ATOM 817 CB CYS A 57 -1.616 -4.016 2.478 1.00 50.41 C ATOM 818 SG CYS A 57 -0.440 -2.722 1.944 1.00 71.34 S ATOM 0 H CYS A 57 0.688 -4.955 2.806 1.00 1.12 H new ATOM 0 HA CYS A 57 -1.465 -4.202 4.624 1.00 32.25 H new ATOM 0 HB2 CYS A 57 -1.748 -4.730 1.665 1.00 50.41 H new ATOM 0 HB3 CYS A 57 -2.588 -3.557 2.659 1.00 50.41 H new ATOM 823 N PRO A 58 -2.842 -6.325 4.720 1.00 4.45 N ATOM 824 CA PRO A 58 -3.544 -7.612 4.917 1.00 3.31 C ATOM 825 C PRO A 58 -4.090 -8.238 3.615 1.00 14.43 C ATOM 826 O PRO A 58 -4.425 -7.523 2.666 1.00 50.20 O ATOM 827 CB PRO A 58 -4.697 -7.234 5.858 1.00 32.22 C ATOM 828 CG PRO A 58 -4.177 -6.072 6.633 1.00 50.32 C ATOM 829 CD PRO A 58 -3.315 -5.295 5.671 1.00 54.12 C ATOM 0 HA PRO A 58 -2.869 -8.374 5.307 1.00 3.31 H new ATOM 0 HB2 PRO A 58 -5.595 -6.969 5.300 1.00 32.22 H new ATOM 0 HB3 PRO A 58 -4.962 -8.063 6.514 1.00 32.22 H new ATOM 0 HG2 PRO A 58 -4.993 -5.457 7.012 1.00 50.32 H new ATOM 0 HG3 PRO A 58 -3.600 -6.403 7.496 1.00 50.32 H new ATOM 0 HD2 PRO A 58 -3.882 -4.513 5.166 1.00 54.12 H new ATOM 0 HD3 PRO A 58 -2.484 -4.808 6.181 1.00 54.12 H new ATOM 837 N PRO A 59 -4.185 -9.588 3.562 1.00 54.54 N ATOM 838 CA PRO A 59 -4.704 -10.312 2.385 1.00 62.31 C ATOM 839 C PRO A 59 -5.995 -9.694 1.822 1.00 53.54 C ATOM 840 O PRO A 59 -6.925 -9.382 2.567 1.00 12.52 O ATOM 841 CB PRO A 59 -4.964 -11.718 2.935 1.00 51.43 C ATOM 842 CG PRO A 59 -3.951 -11.879 4.018 1.00 13.32 C ATOM 843 CD PRO A 59 -3.793 -10.515 4.644 1.00 23.34 C ATOM 0 HA PRO A 59 -4.007 -10.285 1.547 1.00 62.31 H new ATOM 0 HB2 PRO A 59 -5.979 -11.813 3.321 1.00 51.43 H new ATOM 0 HB3 PRO A 59 -4.845 -12.477 2.162 1.00 51.43 H new ATOM 0 HG2 PRO A 59 -4.281 -12.611 4.755 1.00 13.32 H new ATOM 0 HG3 PRO A 59 -3.003 -12.236 3.616 1.00 13.32 H new ATOM 0 HD2 PRO A 59 -4.430 -10.400 5.521 1.00 23.34 H new ATOM 0 HD3 PRO A 59 -2.768 -10.340 4.970 1.00 23.34 H new ATOM 851 N GLY A 60 -6.043 -9.521 0.504 1.00 51.11 N ATOM 852 CA GLY A 60 -7.161 -8.826 -0.126 1.00 41.44 C ATOM 853 C GLY A 60 -6.755 -7.455 -0.654 1.00 21.12 C ATOM 854 O GLY A 60 -7.430 -6.881 -1.509 1.00 22.24 O ATOM 0 H GLY A 60 -5.327 -9.850 -0.144 1.00 51.11 H new ATOM 0 HA2 GLY A 60 -7.548 -9.431 -0.946 1.00 41.44 H new ATOM 0 HA3 GLY A 60 -7.970 -8.712 0.595 1.00 41.44 H new ATOM 858 N TYR A 61 -5.649 -6.931 -0.124 1.00 1.32 N ATOM 859 CA TYR A 61 -5.060 -5.671 -0.594 1.00 24.40 C ATOM 860 C TYR A 61 -3.586 -5.872 -0.981 1.00 70.40 C ATOM 861 O TYR A 61 -2.982 -6.894 -0.654 1.00 51.42 O ATOM 862 CB TYR A 61 -5.167 -4.584 0.490 1.00 73.33 C ATOM 863 CG TYR A 61 -6.591 -4.191 0.839 1.00 32.33 C ATOM 864 CD1 TYR A 61 -7.335 -4.935 1.748 1.00 71.14 C ATOM 865 CD2 TYR A 61 -7.194 -3.080 0.255 1.00 54.30 C ATOM 866 CE1 TYR A 61 -8.632 -4.586 2.066 1.00 41.31 C ATOM 867 CE2 TYR A 61 -8.493 -2.727 0.569 1.00 2.32 C ATOM 868 CZ TYR A 61 -9.207 -3.483 1.473 1.00 1.13 C ATOM 869 OH TYR A 61 -10.503 -3.137 1.786 1.00 23.20 O ATOM 0 H TYR A 61 -5.135 -7.365 0.642 1.00 1.32 H new ATOM 0 HA TYR A 61 -5.616 -5.349 -1.474 1.00 24.40 H new ATOM 0 HB2 TYR A 61 -4.668 -4.936 1.393 1.00 73.33 H new ATOM 0 HB3 TYR A 61 -4.629 -3.697 0.154 1.00 73.33 H new ATOM 0 HD1 TYR A 61 -6.890 -5.802 2.214 1.00 71.14 H new ATOM 0 HD2 TYR A 61 -6.638 -2.485 -0.454 1.00 54.30 H new ATOM 0 HE1 TYR A 61 -9.194 -5.175 2.776 1.00 41.31 H new ATOM 0 HE2 TYR A 61 -8.946 -1.862 0.108 1.00 2.32 H new ATOM 0 HH TYR A 61 -10.758 -2.335 1.283 1.00 23.20 H new ATOM 879 N GLU A 62 -3.012 -4.894 -1.681 1.00 3.33 N ATOM 880 CA GLU A 62 -1.598 -4.951 -2.082 1.00 42.44 C ATOM 881 C GLU A 62 -0.968 -3.538 -2.103 1.00 74.12 C ATOM 882 O GLU A 62 -1.665 -2.539 -2.309 1.00 71.34 O ATOM 883 CB GLU A 62 -1.478 -5.637 -3.457 1.00 40.43 C ATOM 884 CG GLU A 62 -2.141 -4.874 -4.602 1.00 65.01 C ATOM 885 CD GLU A 62 -2.249 -5.689 -5.884 1.00 14.41 C ATOM 886 OE1 GLU A 62 -1.205 -5.986 -6.506 1.00 21.22 O ATOM 887 OE2 GLU A 62 -3.388 -6.014 -6.288 1.00 63.52 O ATOM 0 H GLU A 62 -3.500 -4.051 -1.984 1.00 3.33 H new ATOM 0 HA GLU A 62 -1.046 -5.538 -1.348 1.00 42.44 H new ATOM 0 HB2 GLU A 62 -0.422 -5.773 -3.691 1.00 40.43 H new ATOM 0 HB3 GLU A 62 -1.921 -6.631 -3.394 1.00 40.43 H new ATOM 0 HG2 GLU A 62 -3.139 -4.562 -4.292 1.00 65.01 H new ATOM 0 HG3 GLU A 62 -1.571 -3.967 -4.803 1.00 65.01 H new ATOM 894 N PRO A 63 0.353 -3.432 -1.848 1.00 44.01 N ATOM 895 CA PRO A 63 1.047 -2.130 -1.800 1.00 53.22 C ATOM 896 C PRO A 63 1.203 -1.479 -3.184 1.00 31.32 C ATOM 897 O PRO A 63 1.704 -2.097 -4.127 1.00 31.34 O ATOM 898 CB PRO A 63 2.417 -2.486 -1.204 1.00 23.44 C ATOM 899 CG PRO A 63 2.636 -3.915 -1.580 1.00 63.40 C ATOM 900 CD PRO A 63 1.272 -4.558 -1.585 1.00 61.33 C ATOM 0 HA PRO A 63 0.490 -1.395 -1.220 1.00 53.22 H new ATOM 0 HB2 PRO A 63 3.202 -1.846 -1.607 1.00 23.44 H new ATOM 0 HB3 PRO A 63 2.424 -2.356 -0.122 1.00 23.44 H new ATOM 0 HG2 PRO A 63 3.107 -3.993 -2.560 1.00 63.40 H new ATOM 0 HG3 PRO A 63 3.297 -4.409 -0.868 1.00 63.40 H new ATOM 0 HD2 PRO A 63 1.194 -5.326 -2.355 1.00 61.33 H new ATOM 0 HD3 PRO A 63 1.053 -5.039 -0.632 1.00 61.33 H new ATOM 908 N ASP A 64 0.779 -0.220 -3.293 1.00 75.44 N ATOM 909 CA ASP A 64 0.853 0.521 -4.558 1.00 21.32 C ATOM 910 C ASP A 64 2.067 1.459 -4.578 1.00 51.21 C ATOM 911 O ASP A 64 2.089 2.474 -3.875 1.00 30.13 O ATOM 912 CB ASP A 64 -0.435 1.330 -4.768 1.00 13.32 C ATOM 913 CG ASP A 64 -0.419 2.161 -6.047 1.00 61.41 C ATOM 914 OD1 ASP A 64 -0.605 1.587 -7.139 1.00 10.02 O ATOM 915 OD2 ASP A 64 -0.242 3.396 -5.965 1.00 1.30 O ATOM 0 H ASP A 64 0.379 0.312 -2.520 1.00 75.44 H new ATOM 0 HA ASP A 64 0.965 -0.200 -5.368 1.00 21.32 H new ATOM 0 HB2 ASP A 64 -1.285 0.648 -4.796 1.00 13.32 H new ATOM 0 HB3 ASP A 64 -0.585 1.991 -3.914 1.00 13.32 H new ATOM 920 N ASP A 65 3.082 1.119 -5.372 1.00 61.32 N ATOM 921 CA ASP A 65 4.239 1.994 -5.527 1.00 51.33 C ATOM 922 C ASP A 65 3.967 3.048 -6.612 1.00 3.41 C ATOM 923 O ASP A 65 3.928 2.730 -7.802 1.00 24.50 O ATOM 924 CB ASP A 65 5.483 1.181 -5.917 1.00 2.53 C ATOM 925 CG ASP A 65 5.716 -0.022 -5.022 1.00 23.43 C ATOM 926 OD1 ASP A 65 6.085 0.159 -3.845 1.00 3.20 O ATOM 927 OD2 ASP A 65 5.552 -1.165 -5.506 1.00 24.32 O ATOM 0 H ASP A 65 3.125 0.254 -5.911 1.00 61.32 H new ATOM 0 HA ASP A 65 4.418 2.489 -4.573 1.00 51.33 H new ATOM 0 HB2 ASP A 65 5.380 0.844 -6.948 1.00 2.53 H new ATOM 0 HB3 ASP A 65 6.359 1.829 -5.879 1.00 2.53 H new ATOM 932 N GLN A 66 3.760 4.292 -6.206 1.00 14.44 N ATOM 933 CA GLN A 66 3.669 5.400 -7.159 1.00 14.51 C ATOM 934 C GLN A 66 4.796 6.414 -6.919 1.00 44.51 C ATOM 935 O GLN A 66 5.002 6.878 -5.796 1.00 64.41 O ATOM 936 CB GLN A 66 2.280 6.065 -7.119 1.00 24.42 C ATOM 937 CG GLN A 66 1.831 6.550 -5.744 1.00 70.04 C ATOM 938 CD GLN A 66 0.438 7.168 -5.776 1.00 15.34 C ATOM 939 OE1 GLN A 66 0.119 8.072 -5.010 1.00 14.00 O ATOM 940 NE2 GLN A 66 -0.416 6.671 -6.653 1.00 14.25 N ATOM 0 H GLN A 66 3.652 4.564 -5.229 1.00 14.44 H new ATOM 0 HA GLN A 66 3.796 4.995 -8.163 1.00 14.51 H new ATOM 0 HB2 GLN A 66 2.281 6.914 -7.803 1.00 24.42 H new ATOM 0 HB3 GLN A 66 1.544 5.354 -7.494 1.00 24.42 H new ATOM 0 HG2 GLN A 66 1.839 5.713 -5.045 1.00 70.04 H new ATOM 0 HG3 GLN A 66 2.544 7.285 -5.370 1.00 70.04 H new ATOM 0 HE21 GLN A 66 -0.125 5.920 -7.278 1.00 14.25 H new ATOM 0 HE22 GLN A 66 -1.366 7.039 -6.705 1.00 14.25 H new ATOM 949 N ASP A 67 5.537 6.726 -7.976 1.00 73.24 N ATOM 950 CA ASP A 67 6.694 7.618 -7.882 1.00 0.40 C ATOM 951 C ASP A 67 6.275 9.076 -7.631 1.00 64.24 C ATOM 952 O ASP A 67 5.804 9.769 -8.538 1.00 34.00 O ATOM 953 CB ASP A 67 7.527 7.514 -9.166 1.00 52.51 C ATOM 954 CG ASP A 67 8.043 6.104 -9.404 1.00 54.01 C ATOM 955 OD1 ASP A 67 7.232 5.216 -9.753 1.00 71.23 O ATOM 956 OD2 ASP A 67 9.259 5.874 -9.237 1.00 23.13 O ATOM 0 H ASP A 67 5.358 6.373 -8.916 1.00 73.24 H new ATOM 0 HA ASP A 67 7.295 7.304 -7.029 1.00 0.40 H new ATOM 0 HB2 ASP A 67 6.921 7.825 -10.017 1.00 52.51 H new ATOM 0 HB3 ASP A 67 8.370 8.202 -9.107 1.00 52.51 H new ATOM 961 N SER A 68 6.441 9.532 -6.391 1.00 42.13 N ATOM 962 CA SER A 68 6.099 10.912 -6.021 1.00 40.13 C ATOM 963 C SER A 68 7.186 11.894 -6.475 1.00 52.24 C ATOM 964 O SER A 68 8.083 12.247 -5.703 1.00 52.54 O ATOM 965 CB SER A 68 5.889 11.030 -4.502 1.00 73.41 C ATOM 966 OG SER A 68 4.874 10.143 -4.052 1.00 53.52 O ATOM 0 H SER A 68 6.809 8.970 -5.623 1.00 42.13 H new ATOM 0 HA SER A 68 5.169 11.169 -6.529 1.00 40.13 H new ATOM 0 HB2 SER A 68 6.823 10.810 -3.985 1.00 73.41 H new ATOM 0 HB3 SER A 68 5.618 12.055 -4.248 1.00 73.41 H new ATOM 0 HG SER A 68 4.763 10.238 -3.083 1.00 53.52 H new ATOM 972 N CYS A 69 7.116 12.309 -7.740 1.00 15.51 N ATOM 973 CA CYS A 69 8.086 13.263 -8.306 1.00 54.23 C ATOM 974 C CYS A 69 7.916 14.673 -7.724 1.00 13.14 C ATOM 975 O CYS A 69 8.844 15.475 -7.753 1.00 45.02 O ATOM 976 CB CYS A 69 7.947 13.346 -9.831 1.00 55.31 C ATOM 977 SG CYS A 69 8.232 11.773 -10.712 1.00 44.02 S ATOM 0 H CYS A 69 6.399 12.002 -8.397 1.00 15.51 H new ATOM 0 HA CYS A 69 9.075 12.889 -8.040 1.00 54.23 H new ATOM 0 HB2 CYS A 69 6.946 13.705 -10.072 1.00 55.31 H new ATOM 0 HB3 CYS A 69 8.651 14.089 -10.206 1.00 55.31 H new ATOM 982 N VAL A 70 6.723 14.974 -7.217 1.00 0.14 N ATOM 983 CA VAL A 70 6.420 16.309 -6.685 1.00 60.14 C ATOM 984 C VAL A 70 5.798 16.223 -5.285 1.00 13.03 C ATOM 985 O VAL A 70 4.932 15.385 -5.031 1.00 44.13 O ATOM 986 CB VAL A 70 5.452 17.080 -7.621 1.00 22.01 C ATOM 987 CG1 VAL A 70 5.176 18.486 -7.088 1.00 54.24 C ATOM 988 CG2 VAL A 70 6.002 17.146 -9.043 1.00 23.15 C ATOM 0 H VAL A 70 5.947 14.314 -7.161 1.00 0.14 H new ATOM 0 HA VAL A 70 7.366 16.847 -6.624 1.00 60.14 H new ATOM 0 HB VAL A 70 4.509 16.533 -7.645 1.00 22.01 H new ATOM 0 HG11 VAL A 70 4.495 19.004 -7.763 1.00 54.24 H new ATOM 0 HG12 VAL A 70 4.724 18.418 -6.099 1.00 54.24 H new ATOM 0 HG13 VAL A 70 6.112 19.040 -7.022 1.00 54.24 H new ATOM 0 HG21 VAL A 70 5.304 17.692 -9.678 1.00 23.15 H new ATOM 0 HG22 VAL A 70 6.964 17.658 -9.038 1.00 23.15 H new ATOM 0 HG23 VAL A 70 6.131 16.135 -9.430 1.00 23.15 H new ATOM 998 N ASP A 71 6.248 17.095 -4.384 1.00 41.50 N ATOM 999 CA ASP A 71 5.723 17.149 -3.010 1.00 21.04 C ATOM 1000 C ASP A 71 5.221 18.566 -2.643 1.00 23.03 C ATOM 1001 O ASP A 71 5.923 19.557 -2.953 1.00 38.15 O ATOM 1002 CB ASP A 71 6.791 16.671 -2.010 1.00 3.02 C ATOM 1003 CG ASP A 71 8.085 17.465 -2.095 1.00 22.24 C ATOM 1004 OD1 ASP A 71 8.839 17.282 -3.070 1.00 34.24 O ATOM 1005 OD2 ASP A 71 8.368 18.266 -1.180 1.00 24.11 O ATOM 1006 OXT ASP A 71 4.131 18.676 -2.034 1.00 38.15 O ATOM 0 H ASP A 71 6.979 17.780 -4.577 1.00 41.50 H new ATOM 0 HA ASP A 71 4.866 16.478 -2.955 1.00 21.04 H new ATOM 0 HB2 ASP A 71 6.392 16.745 -0.998 1.00 3.02 H new ATOM 0 HB3 ASP A 71 7.005 15.618 -2.192 1.00 3.02 H new TER 1011 ASP A 71