USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=11 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 Single : A 1 SER N :NH3+ -179:sc= 0 (180deg=-0.00159) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc=-0.00155 X(o=-0.0016,f=-0.0016) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0255 USER MOD Single : A 14 LYS NZ :NH3+ 166:sc= 1.27 (180deg=1.15) USER MOD Single : A 17 MET CE :methyl 180:sc= -1.34 (180deg=-1.34) USER MOD Single : A 18 LYS NZ :NH3+ -174:sc= 1.23 (180deg=1.08) USER MOD Single : A 21 ASN : amide:sc= 0.999 K(o=1,f=-9.3!) USER MOD Single : A 22 HIS : no HE2:sc= 0.624 K(o=0.62,f=-2.2!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -99:sc= 1.35 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.561 K(o=-0.56,f=-4.1!) USER MOD Single : A 40 HIS : no HD1:sc= -0.587 K(o=-0.59,f=-2.4) USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 53 HIS : no HD1:sc= 0.579 K(o=0.58,f=-2.1!) USER MOD Single : A 55 ASN : amide:sc= -0.441 K(o=-0.44,f=-3.8!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 GLN : amide:sc= 0.116 X(o=0.12,f=-0.35) USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -2.604 5.442 -18.492 1.00 10.24 N ATOM 2 CA SER A 1 -3.179 4.518 -17.470 1.00 73.42 C ATOM 3 C SER A 1 -2.103 3.939 -16.549 1.00 23.41 C ATOM 4 O SER A 1 -2.280 3.897 -15.330 1.00 65.31 O ATOM 5 CB SER A 1 -3.941 3.367 -18.148 1.00 61.13 C ATOM 6 OG SER A 1 -4.359 2.389 -17.205 1.00 1.34 O ATOM 0 H1 SER A 1 -3.369 5.825 -19.084 1.00 10.24 H new ATOM 0 H2 SER A 1 -2.111 6.224 -18.015 1.00 10.24 H new ATOM 0 H3 SER A 1 -1.931 4.922 -19.090 1.00 10.24 H new ATOM 0 HA SER A 1 -3.867 5.107 -16.863 1.00 73.42 H new ATOM 0 HB2 SER A 1 -4.811 3.764 -18.671 1.00 61.13 H new ATOM 0 HB3 SER A 1 -3.303 2.900 -18.899 1.00 61.13 H new ATOM 0 HG SER A 1 -4.841 1.673 -17.668 1.00 1.34 H new ATOM 14 N ASP A 2 -0.987 3.496 -17.131 1.00 14.45 N ATOM 15 CA ASP A 2 0.083 2.844 -16.366 1.00 14.40 C ATOM 16 C ASP A 2 0.763 3.805 -15.374 1.00 51.01 C ATOM 17 O ASP A 2 0.642 3.643 -14.157 1.00 20.34 O ATOM 18 CB ASP A 2 1.129 2.253 -17.321 1.00 25.04 C ATOM 19 CG ASP A 2 0.528 1.240 -18.279 1.00 62.43 C ATOM 20 OD1 ASP A 2 0.202 0.119 -17.836 1.00 51.12 O ATOM 21 OD2 ASP A 2 0.379 1.557 -19.479 1.00 34.25 O ATOM 0 H ASP A 2 -0.799 3.576 -18.130 1.00 14.45 H new ATOM 0 HA ASP A 2 -0.378 2.046 -15.783 1.00 14.40 H new ATOM 0 HB2 ASP A 2 1.593 3.058 -17.891 1.00 25.04 H new ATOM 0 HB3 ASP A 2 1.919 1.777 -16.741 1.00 25.04 H new ATOM 26 N VAL A 3 1.477 4.802 -15.896 1.00 31.54 N ATOM 27 CA VAL A 3 2.241 5.739 -15.056 1.00 44.44 C ATOM 28 C VAL A 3 1.901 7.207 -15.369 1.00 31.42 C ATOM 29 O VAL A 3 1.501 7.544 -16.485 1.00 73.03 O ATOM 30 CB VAL A 3 3.769 5.528 -15.230 1.00 42.12 C ATOM 31 CG1 VAL A 3 4.178 4.123 -14.786 1.00 1.21 C ATOM 32 CG2 VAL A 3 4.196 5.790 -16.679 1.00 33.41 C ATOM 0 H VAL A 3 1.546 4.986 -16.897 1.00 31.54 H new ATOM 0 HA VAL A 3 1.957 5.528 -14.025 1.00 44.44 H new ATOM 0 HB VAL A 3 4.284 6.247 -14.593 1.00 42.12 H new ATOM 0 HG11 VAL A 3 5.253 3.998 -14.917 1.00 1.21 H new ATOM 0 HG12 VAL A 3 3.922 3.984 -13.736 1.00 1.21 H new ATOM 0 HG13 VAL A 3 3.651 3.383 -15.388 1.00 1.21 H new ATOM 0 HG21 VAL A 3 5.271 5.636 -16.775 1.00 33.41 H new ATOM 0 HG22 VAL A 3 3.670 5.104 -17.343 1.00 33.41 H new ATOM 0 HG23 VAL A 3 3.951 6.817 -16.950 1.00 33.41 H new ATOM 42 N ASN A 4 2.066 8.076 -14.371 1.00 64.21 N ATOM 43 CA ASN A 4 1.836 9.518 -14.533 1.00 64.22 C ATOM 44 C ASN A 4 2.976 10.325 -13.888 1.00 55.22 C ATOM 45 O ASN A 4 3.714 9.809 -13.046 1.00 75.34 O ATOM 46 CB ASN A 4 0.484 9.917 -13.921 1.00 64.30 C ATOM 47 CG ASN A 4 -0.688 9.265 -14.633 1.00 44.51 C ATOM 48 OD1 ASN A 4 -1.173 8.211 -14.235 1.00 14.24 O ATOM 49 ND2 ASN A 4 -1.143 9.882 -15.703 1.00 71.22 N ATOM 0 H ASN A 4 2.361 7.806 -13.433 1.00 64.21 H new ATOM 0 HA ASN A 4 1.816 9.745 -15.599 1.00 64.22 H new ATOM 0 HB2 ASN A 4 0.468 9.636 -12.868 1.00 64.30 H new ATOM 0 HB3 ASN A 4 0.374 11.001 -13.964 1.00 64.30 H new ATOM 0 HD21 ASN A 4 -1.922 9.485 -16.228 1.00 71.22 H new ATOM 0 HD22 ASN A 4 -0.717 10.757 -16.007 1.00 71.22 H new ATOM 56 N GLU A 5 3.117 11.588 -14.288 1.00 54.04 N ATOM 57 CA GLU A 5 4.216 12.438 -13.800 1.00 51.45 C ATOM 58 C GLU A 5 3.800 13.287 -12.582 1.00 70.15 C ATOM 59 O GLU A 5 2.712 13.121 -12.035 1.00 51.33 O ATOM 60 CB GLU A 5 4.711 13.353 -14.926 1.00 4.22 C ATOM 61 CG GLU A 5 5.202 12.611 -16.163 1.00 14.02 C ATOM 62 CD GLU A 5 5.752 13.554 -17.218 1.00 44.11 C ATOM 63 OE1 GLU A 5 6.935 13.934 -17.122 1.00 25.31 O ATOM 64 OE2 GLU A 5 5.003 13.931 -18.142 1.00 62.53 O ATOM 0 H GLU A 5 2.489 12.049 -14.946 1.00 54.04 H new ATOM 0 HA GLU A 5 5.021 11.776 -13.480 1.00 51.45 H new ATOM 0 HB2 GLU A 5 3.902 14.024 -15.216 1.00 4.22 H new ATOM 0 HB3 GLU A 5 5.520 13.975 -14.544 1.00 4.22 H new ATOM 0 HG2 GLU A 5 5.976 11.900 -15.874 1.00 14.02 H new ATOM 0 HG3 GLU A 5 4.381 12.033 -16.587 1.00 14.02 H new ATOM 71 N CYS A 6 4.670 14.222 -12.188 1.00 24.43 N ATOM 72 CA CYS A 6 4.470 15.042 -10.974 1.00 15.14 C ATOM 73 C CYS A 6 3.179 15.878 -11.008 1.00 24.54 C ATOM 74 O CYS A 6 2.723 16.359 -9.970 1.00 31.03 O ATOM 75 CB CYS A 6 5.672 15.966 -10.745 1.00 71.03 C ATOM 76 SG CYS A 6 7.211 15.081 -10.329 1.00 45.42 S ATOM 0 H CYS A 6 5.530 14.436 -12.693 1.00 24.43 H new ATOM 0 HA CYS A 6 4.375 14.338 -10.148 1.00 15.14 H new ATOM 0 HB2 CYS A 6 5.837 16.561 -11.643 1.00 71.03 H new ATOM 0 HB3 CYS A 6 5.435 16.662 -9.940 1.00 71.03 H new ATOM 81 N LEU A 7 2.592 16.060 -12.189 1.00 55.44 N ATOM 82 CA LEU A 7 1.325 16.802 -12.310 1.00 73.41 C ATOM 83 C LEU A 7 0.108 15.909 -11.986 1.00 24.44 C ATOM 84 O LEU A 7 -1.041 16.327 -12.143 1.00 64.05 O ATOM 85 CB LEU A 7 1.174 17.410 -13.722 1.00 52.52 C ATOM 86 CG LEU A 7 0.773 16.439 -14.855 1.00 11.32 C ATOM 87 CD1 LEU A 7 0.547 17.197 -16.163 1.00 41.43 C ATOM 88 CD2 LEU A 7 1.817 15.346 -15.054 1.00 24.43 C ATOM 0 H LEU A 7 2.964 15.710 -13.072 1.00 55.44 H new ATOM 0 HA LEU A 7 1.356 17.610 -11.580 1.00 73.41 H new ATOM 0 HB2 LEU A 7 0.428 18.203 -13.673 1.00 52.52 H new ATOM 0 HB3 LEU A 7 2.120 17.879 -13.994 1.00 52.52 H new ATOM 0 HG LEU A 7 -0.161 15.961 -14.558 1.00 11.32 H new ATOM 0 HD11 LEU A 7 0.266 16.494 -16.947 1.00 41.43 H new ATOM 0 HD12 LEU A 7 -0.251 17.927 -16.027 1.00 41.43 H new ATOM 0 HD13 LEU A 7 1.465 17.711 -16.449 1.00 41.43 H new ATOM 0 HD21 LEU A 7 1.500 14.683 -15.859 1.00 24.43 H new ATOM 0 HD22 LEU A 7 2.774 15.800 -15.313 1.00 24.43 H new ATOM 0 HD23 LEU A 7 1.924 14.773 -14.133 1.00 24.43 H new ATOM 100 N THR A 8 0.369 14.682 -11.530 1.00 65.43 N ATOM 101 CA THR A 8 -0.698 13.718 -11.215 1.00 0.21 C ATOM 102 C THR A 8 -1.512 14.132 -9.979 1.00 2.12 C ATOM 103 O THR A 8 -1.043 14.899 -9.131 1.00 74.34 O ATOM 104 CB THR A 8 -0.130 12.293 -10.979 1.00 71.52 C ATOM 105 OG1 THR A 8 -1.204 11.346 -10.840 1.00 12.41 O ATOM 106 CG2 THR A 8 0.756 12.244 -9.733 1.00 34.30 C ATOM 0 H THR A 8 1.312 14.328 -11.369 1.00 65.43 H new ATOM 0 HA THR A 8 -1.355 13.711 -12.085 1.00 0.21 H new ATOM 0 HB THR A 8 0.479 12.033 -11.845 1.00 71.52 H new ATOM 0 HG1 THR A 8 -0.834 10.451 -10.693 1.00 12.41 H new ATOM 0 HG21 THR A 8 1.137 11.232 -9.597 1.00 34.30 H new ATOM 0 HG22 THR A 8 1.592 12.933 -9.853 1.00 34.30 H new ATOM 0 HG23 THR A 8 0.171 12.532 -8.859 1.00 34.30 H new ATOM 114 N ILE A 9 -2.735 13.616 -9.885 1.00 2.32 N ATOM 115 CA ILE A 9 -3.619 13.891 -8.748 1.00 2.43 C ATOM 116 C ILE A 9 -3.243 13.021 -7.530 1.00 12.33 C ATOM 117 O ILE A 9 -2.995 11.823 -7.673 1.00 64.24 O ATOM 118 CB ILE A 9 -5.102 13.629 -9.132 1.00 64.30 C ATOM 119 CG1 ILE A 9 -5.511 14.497 -10.338 1.00 61.13 C ATOM 120 CG2 ILE A 9 -6.032 13.881 -7.944 1.00 51.43 C ATOM 121 CD1 ILE A 9 -5.398 15.991 -10.093 1.00 3.13 C ATOM 0 H ILE A 9 -3.142 12.999 -10.588 1.00 2.32 H new ATOM 0 HA ILE A 9 -3.496 14.941 -8.482 1.00 2.43 H new ATOM 0 HB ILE A 9 -5.197 12.580 -9.414 1.00 64.30 H new ATOM 0 HG12 ILE A 9 -4.887 14.231 -11.191 1.00 61.13 H new ATOM 0 HG13 ILE A 9 -6.540 14.261 -10.610 1.00 61.13 H new ATOM 0 HG21 ILE A 9 -7.063 13.690 -8.242 1.00 51.43 H new ATOM 0 HG22 ILE A 9 -5.762 13.216 -7.123 1.00 51.43 H new ATOM 0 HG23 ILE A 9 -5.934 14.917 -7.619 1.00 51.43 H new ATOM 0 HD11 ILE A 9 -5.704 16.531 -10.989 1.00 3.13 H new ATOM 0 HD12 ILE A 9 -6.044 16.273 -9.261 1.00 3.13 H new ATOM 0 HD13 ILE A 9 -4.365 16.243 -9.852 1.00 3.13 H new ATOM 133 N PRO A 10 -3.175 13.615 -6.315 1.00 71.31 N ATOM 134 CA PRO A 10 -2.820 12.879 -5.081 1.00 45.44 C ATOM 135 C PRO A 10 -3.751 11.682 -4.778 1.00 61.23 C ATOM 136 O PRO A 10 -4.670 11.781 -3.962 1.00 32.03 O ATOM 137 CB PRO A 10 -2.931 13.951 -3.979 1.00 12.42 C ATOM 138 CG PRO A 10 -2.776 15.249 -4.698 1.00 50.42 C ATOM 139 CD PRO A 10 -3.414 15.047 -6.046 1.00 62.02 C ATOM 0 HA PRO A 10 -1.832 12.426 -5.164 1.00 45.44 H new ATOM 0 HB2 PRO A 10 -3.891 13.894 -3.466 1.00 12.42 H new ATOM 0 HB3 PRO A 10 -2.157 13.823 -3.222 1.00 12.42 H new ATOM 0 HG2 PRO A 10 -3.261 16.059 -4.153 1.00 50.42 H new ATOM 0 HG3 PRO A 10 -1.724 15.517 -4.799 1.00 50.42 H new ATOM 0 HD2 PRO A 10 -4.478 15.282 -6.028 1.00 62.02 H new ATOM 0 HD3 PRO A 10 -2.960 15.682 -6.807 1.00 62.02 H new ATOM 147 N GLU A 11 -3.518 10.559 -5.459 1.00 3.23 N ATOM 148 CA GLU A 11 -4.224 9.303 -5.171 1.00 1.53 C ATOM 149 C GLU A 11 -3.444 8.444 -4.165 1.00 24.13 C ATOM 150 O GLU A 11 -3.803 7.299 -3.896 1.00 11.31 O ATOM 151 CB GLU A 11 -4.476 8.515 -6.467 1.00 74.31 C ATOM 152 CG GLU A 11 -5.516 9.159 -7.381 1.00 12.24 C ATOM 153 CD GLU A 11 -5.846 8.306 -8.596 1.00 72.42 C ATOM 154 OE1 GLU A 11 -6.234 7.132 -8.417 1.00 45.13 O ATOM 155 OE2 GLU A 11 -5.742 8.809 -9.735 1.00 3.42 O ATOM 0 H GLU A 11 -2.842 10.491 -6.219 1.00 3.23 H new ATOM 0 HA GLU A 11 -5.185 9.556 -4.724 1.00 1.53 H new ATOM 0 HB2 GLU A 11 -3.537 8.417 -7.011 1.00 74.31 H new ATOM 0 HB3 GLU A 11 -4.803 7.507 -6.212 1.00 74.31 H new ATOM 0 HG2 GLU A 11 -6.428 9.341 -6.813 1.00 12.24 H new ATOM 0 HG3 GLU A 11 -5.148 10.130 -7.714 1.00 12.24 H new ATOM 162 N ALA A 12 -2.359 9.002 -3.636 1.00 1.24 N ATOM 163 CA ALA A 12 -1.565 8.350 -2.593 1.00 0.22 C ATOM 164 C ALA A 12 -1.326 9.312 -1.422 1.00 52.32 C ATOM 165 O ALA A 12 -1.474 10.525 -1.569 1.00 70.32 O ATOM 166 CB ALA A 12 -0.236 7.857 -3.160 1.00 30.25 C ATOM 0 H ALA A 12 -2.004 9.916 -3.916 1.00 1.24 H new ATOM 0 HA ALA A 12 -2.121 7.488 -2.224 1.00 0.22 H new ATOM 0 HB1 ALA A 12 0.340 7.375 -2.370 1.00 30.25 H new ATOM 0 HB2 ALA A 12 -0.425 7.141 -3.960 1.00 30.25 H new ATOM 0 HB3 ALA A 12 0.327 8.702 -3.556 1.00 30.25 H new ATOM 172 N CYS A 13 -0.938 8.775 -0.270 1.00 13.43 N ATOM 173 CA CYS A 13 -0.733 9.593 0.933 1.00 13.22 C ATOM 174 C CYS A 13 0.756 9.913 1.161 1.00 3.24 C ATOM 175 O CYS A 13 1.619 9.055 0.993 1.00 54.33 O ATOM 176 CB CYS A 13 -1.321 8.876 2.153 1.00 33.41 C ATOM 177 SG CYS A 13 -3.132 8.654 2.068 1.00 30.31 S ATOM 0 H CYS A 13 -0.758 7.780 -0.138 1.00 13.43 H new ATOM 0 HA CYS A 13 -1.249 10.542 0.787 1.00 13.22 H new ATOM 0 HB2 CYS A 13 -0.848 7.899 2.253 1.00 33.41 H new ATOM 0 HB3 CYS A 13 -1.075 9.443 3.051 1.00 33.41 H new ATOM 182 N LYS A 14 1.045 11.156 1.550 1.00 43.40 N ATOM 183 CA LYS A 14 2.430 11.621 1.733 1.00 31.43 C ATOM 184 C LYS A 14 3.040 11.088 3.039 1.00 34.51 C ATOM 185 O LYS A 14 2.498 11.307 4.123 1.00 41.30 O ATOM 186 CB LYS A 14 2.479 13.157 1.729 1.00 44.24 C ATOM 187 CG LYS A 14 3.869 13.728 2.010 1.00 71.30 C ATOM 188 CD LYS A 14 3.857 15.251 2.105 1.00 70.24 C ATOM 189 CE LYS A 14 5.220 15.797 2.509 1.00 61.12 C ATOM 190 NZ LYS A 14 5.200 17.275 2.684 1.00 22.04 N ATOM 0 H LYS A 14 0.338 11.865 1.746 1.00 43.40 H new ATOM 0 HA LYS A 14 3.019 11.234 0.902 1.00 31.43 H new ATOM 0 HB2 LYS A 14 2.136 13.520 0.760 1.00 44.24 H new ATOM 0 HB3 LYS A 14 1.782 13.536 2.477 1.00 44.24 H new ATOM 0 HG2 LYS A 14 4.250 13.310 2.942 1.00 71.30 H new ATOM 0 HG3 LYS A 14 4.553 13.420 1.219 1.00 71.30 H new ATOM 0 HD2 LYS A 14 3.565 15.674 1.144 1.00 70.24 H new ATOM 0 HD3 LYS A 14 3.108 15.565 2.832 1.00 70.24 H new ATOM 0 HE2 LYS A 14 5.538 15.326 3.439 1.00 61.12 H new ATOM 0 HE3 LYS A 14 5.956 15.532 1.750 1.00 61.12 H new ATOM 0 HZ1 LYS A 14 6.062 17.578 3.180 1.00 22.04 H new ATOM 0 HZ2 LYS A 14 5.158 17.734 1.752 1.00 22.04 H new ATOM 0 HZ3 LYS A 14 4.366 17.547 3.242 1.00 22.04 H new ATOM 204 N GLY A 15 4.175 10.395 2.934 1.00 22.02 N ATOM 205 CA GLY A 15 4.816 9.822 4.116 1.00 65.01 C ATOM 206 C GLY A 15 4.081 8.593 4.649 1.00 21.21 C ATOM 207 O GLY A 15 4.446 8.037 5.685 1.00 62.55 O ATOM 0 H GLY A 15 4.663 10.219 2.056 1.00 22.02 H new ATOM 0 HA2 GLY A 15 5.842 9.548 3.871 1.00 65.01 H new ATOM 0 HA3 GLY A 15 4.866 10.578 4.899 1.00 65.01 H new ATOM 211 N GLU A 16 3.034 8.185 3.940 1.00 64.44 N ATOM 212 CA GLU A 16 2.193 7.055 4.345 1.00 33.32 C ATOM 213 C GLU A 16 2.004 6.092 3.163 1.00 31.31 C ATOM 214 O GLU A 16 1.964 6.522 2.009 1.00 73.14 O ATOM 215 CB GLU A 16 0.834 7.579 4.840 1.00 75.01 C ATOM 216 CG GLU A 16 0.954 8.638 5.936 1.00 5.52 C ATOM 217 CD GLU A 16 -0.379 9.267 6.313 1.00 30.05 C ATOM 218 OE1 GLU A 16 -0.824 10.207 5.617 1.00 3.45 O ATOM 219 OE2 GLU A 16 -0.985 8.833 7.316 1.00 70.51 O ATOM 0 H GLU A 16 2.741 8.626 3.068 1.00 64.44 H new ATOM 0 HA GLU A 16 2.678 6.512 5.156 1.00 33.32 H new ATOM 0 HB2 GLU A 16 0.286 8.000 3.997 1.00 75.01 H new ATOM 0 HB3 GLU A 16 0.246 6.742 5.216 1.00 75.01 H new ATOM 0 HG2 GLU A 16 1.398 8.185 6.822 1.00 5.52 H new ATOM 0 HG3 GLU A 16 1.636 9.420 5.603 1.00 5.52 H new ATOM 226 N MET A 17 1.857 4.802 3.445 1.00 64.00 N ATOM 227 CA MET A 17 1.823 3.786 2.388 1.00 2.01 C ATOM 228 C MET A 17 0.400 3.531 1.881 1.00 31.45 C ATOM 229 O MET A 17 -0.555 3.474 2.655 1.00 2.53 O ATOM 230 CB MET A 17 2.424 2.468 2.887 1.00 72.23 C ATOM 231 CG MET A 17 3.883 2.566 3.305 1.00 10.34 C ATOM 232 SD MET A 17 4.586 0.953 3.698 1.00 35.33 S ATOM 233 CE MET A 17 3.422 0.361 4.929 1.00 14.51 C ATOM 0 H MET A 17 1.760 4.432 4.390 1.00 64.00 H new ATOM 0 HA MET A 17 2.417 4.172 1.560 1.00 2.01 H new ATOM 0 HB2 MET A 17 1.838 2.113 3.735 1.00 72.23 H new ATOM 0 HB3 MET A 17 2.333 1.719 2.100 1.00 72.23 H new ATOM 0 HG2 MET A 17 4.459 3.026 2.503 1.00 10.34 H new ATOM 0 HG3 MET A 17 3.968 3.219 4.173 1.00 10.34 H new ATOM 0 HE1 MET A 17 3.724 -0.629 5.269 1.00 14.51 H new ATOM 0 HE2 MET A 17 3.408 1.047 5.776 1.00 14.51 H new ATOM 0 HE3 MET A 17 2.426 0.305 4.491 1.00 14.51 H new ATOM 243 N LYS A 18 0.277 3.378 0.567 1.00 74.12 N ATOM 244 CA LYS A 18 -1.008 3.093 -0.070 1.00 5.44 C ATOM 245 C LYS A 18 -1.233 1.574 -0.207 1.00 55.10 C ATOM 246 O LYS A 18 -0.536 0.894 -0.964 1.00 22.34 O ATOM 247 CB LYS A 18 -1.063 3.780 -1.446 1.00 41.11 C ATOM 248 CG LYS A 18 -2.344 3.517 -2.237 1.00 13.33 C ATOM 249 CD LYS A 18 -2.420 4.381 -3.498 1.00 70.13 C ATOM 250 CE LYS A 18 -3.644 4.050 -4.351 1.00 75.23 C ATOM 251 NZ LYS A 18 -3.871 5.058 -5.420 1.00 31.32 N ATOM 0 H LYS A 18 1.058 3.447 -0.085 1.00 74.12 H new ATOM 0 HA LYS A 18 -1.807 3.487 0.558 1.00 5.44 H new ATOM 0 HB2 LYS A 18 -0.953 4.855 -1.305 1.00 41.11 H new ATOM 0 HB3 LYS A 18 -0.211 3.447 -2.038 1.00 41.11 H new ATOM 0 HG2 LYS A 18 -2.390 2.464 -2.514 1.00 13.33 H new ATOM 0 HG3 LYS A 18 -3.209 3.719 -1.605 1.00 13.33 H new ATOM 0 HD2 LYS A 18 -2.451 5.433 -3.214 1.00 70.13 H new ATOM 0 HD3 LYS A 18 -1.516 4.237 -4.090 1.00 70.13 H new ATOM 0 HE2 LYS A 18 -3.515 3.066 -4.803 1.00 75.23 H new ATOM 0 HE3 LYS A 18 -4.526 3.995 -3.713 1.00 75.23 H new ATOM 0 HZ1 LYS A 18 -4.766 4.851 -5.908 1.00 31.32 H new ATOM 0 HZ2 LYS A 18 -3.919 6.007 -4.998 1.00 31.32 H new ATOM 0 HZ3 LYS A 18 -3.088 5.022 -6.103 1.00 31.32 H new ATOM 265 N CYS A 19 -2.207 1.052 0.537 1.00 51.03 N ATOM 266 CA CYS A 19 -2.558 -0.377 0.482 1.00 62.00 C ATOM 267 C CYS A 19 -3.870 -0.572 -0.285 1.00 40.41 C ATOM 268 O CYS A 19 -4.942 -0.203 0.196 1.00 32.13 O ATOM 269 CB CYS A 19 -2.706 -0.958 1.896 1.00 12.51 C ATOM 270 SG CYS A 19 -1.251 -0.708 2.971 1.00 4.41 S ATOM 0 H CYS A 19 -2.772 1.595 1.189 1.00 51.03 H new ATOM 0 HA CYS A 19 -1.753 -0.901 -0.033 1.00 62.00 H new ATOM 0 HB2 CYS A 19 -3.576 -0.506 2.372 1.00 12.51 H new ATOM 0 HB3 CYS A 19 -2.905 -2.027 1.817 1.00 12.51 H new ATOM 275 N ILE A 20 -3.775 -1.141 -1.480 1.00 53.31 N ATOM 276 CA ILE A 20 -4.935 -1.321 -2.359 1.00 4.10 C ATOM 277 C ILE A 20 -4.998 -2.744 -2.915 1.00 3.45 C ATOM 278 O ILE A 20 -4.022 -3.481 -2.866 1.00 74.14 O ATOM 279 CB ILE A 20 -4.913 -0.328 -3.550 1.00 23.21 C ATOM 280 CG1 ILE A 20 -3.663 -0.553 -4.421 1.00 30.52 C ATOM 281 CG2 ILE A 20 -4.975 1.115 -3.052 1.00 23.50 C ATOM 282 CD1 ILE A 20 -3.620 0.315 -5.661 1.00 3.14 C ATOM 0 H ILE A 20 -2.900 -1.490 -1.870 1.00 53.31 H new ATOM 0 HA ILE A 20 -5.815 -1.128 -1.746 1.00 4.10 H new ATOM 0 HB ILE A 20 -5.794 -0.512 -4.165 1.00 23.21 H new ATOM 0 HG12 ILE A 20 -2.774 -0.359 -3.821 1.00 30.52 H new ATOM 0 HG13 ILE A 20 -3.623 -1.600 -4.720 1.00 30.52 H new ATOM 0 HG21 ILE A 20 -4.958 1.795 -3.904 1.00 23.50 H new ATOM 0 HG22 ILE A 20 -5.894 1.265 -2.486 1.00 23.50 H new ATOM 0 HG23 ILE A 20 -4.117 1.316 -2.411 1.00 23.50 H new ATOM 0 HD11 ILE A 20 -2.711 0.101 -6.224 1.00 3.14 H new ATOM 0 HD12 ILE A 20 -4.490 0.105 -6.283 1.00 3.14 H new ATOM 0 HD13 ILE A 20 -3.627 1.365 -5.370 1.00 3.14 H new ATOM 294 N ASN A 21 -6.155 -3.134 -3.422 1.00 71.31 N ATOM 295 CA ASN A 21 -6.297 -4.417 -4.112 1.00 24.32 C ATOM 296 C ASN A 21 -6.882 -4.221 -5.514 1.00 54.13 C ATOM 297 O ASN A 21 -7.457 -3.174 -5.814 1.00 42.40 O ATOM 298 CB ASN A 21 -7.165 -5.380 -3.292 1.00 11.24 C ATOM 299 CG ASN A 21 -8.546 -4.834 -2.968 1.00 45.12 C ATOM 300 OD1 ASN A 21 -9.121 -4.059 -3.719 1.00 74.13 O ATOM 301 ND2 ASN A 21 -9.094 -5.253 -1.846 1.00 64.14 N ATOM 0 H ASN A 21 -7.013 -2.585 -3.372 1.00 71.31 H new ATOM 0 HA ASN A 21 -5.305 -4.856 -4.218 1.00 24.32 H new ATOM 0 HB2 ASN A 21 -7.274 -6.315 -3.842 1.00 11.24 H new ATOM 0 HB3 ASN A 21 -6.650 -5.616 -2.361 1.00 11.24 H new ATOM 0 HD21 ASN A 21 -10.025 -4.931 -1.582 1.00 64.14 H new ATOM 0 HD22 ASN A 21 -8.587 -5.900 -1.241 1.00 64.14 H new ATOM 308 N HIS A 22 -6.752 -5.238 -6.364 1.00 42.33 N ATOM 309 CA HIS A 22 -7.273 -5.163 -7.737 1.00 61.05 C ATOM 310 C HIS A 22 -8.814 -5.075 -7.764 1.00 32.42 C ATOM 311 O HIS A 22 -9.411 -4.837 -8.814 1.00 21.02 O ATOM 312 CB HIS A 22 -6.777 -6.358 -8.567 1.00 65.14 C ATOM 313 CG HIS A 22 -5.335 -6.246 -8.979 1.00 3.20 C ATOM 314 ND1 HIS A 22 -4.277 -6.469 -8.122 1.00 25.44 N ATOM 315 CD2 HIS A 22 -4.778 -5.917 -10.172 1.00 31.41 C ATOM 316 CE1 HIS A 22 -3.143 -6.284 -8.766 1.00 42.43 C ATOM 317 NE2 HIS A 22 -3.416 -5.950 -10.007 1.00 73.31 N ATOM 0 H HIS A 22 -6.294 -6.120 -6.133 1.00 42.33 H new ATOM 0 HA HIS A 22 -6.891 -4.246 -8.185 1.00 61.05 H new ATOM 0 HB2 HIS A 22 -6.911 -7.272 -7.989 1.00 65.14 H new ATOM 0 HB3 HIS A 22 -7.395 -6.452 -9.460 1.00 65.14 H new ATOM 0 HD1 HIS A 22 -4.360 -6.736 -7.141 1.00 25.44 H new ATOM 0 HD2 HIS A 22 -5.308 -5.674 -11.081 1.00 31.41 H new ATOM 0 HE1 HIS A 22 -2.154 -6.389 -8.344 1.00 42.43 H new ATOM 326 N TYR A 23 -9.447 -5.269 -6.606 1.00 71.44 N ATOM 327 CA TYR A 23 -10.904 -5.127 -6.477 1.00 53.11 C ATOM 328 C TYR A 23 -11.330 -3.648 -6.432 1.00 61.24 C ATOM 329 O TYR A 23 -12.453 -3.308 -6.805 1.00 72.12 O ATOM 330 CB TYR A 23 -11.403 -5.852 -5.220 1.00 45.51 C ATOM 331 CG TYR A 23 -11.383 -7.363 -5.346 1.00 3.24 C ATOM 332 CD1 TYR A 23 -10.192 -8.049 -5.539 1.00 51.44 C ATOM 333 CD2 TYR A 23 -12.560 -8.102 -5.279 1.00 4.35 C ATOM 334 CE1 TYR A 23 -10.171 -9.422 -5.658 1.00 14.44 C ATOM 335 CE2 TYR A 23 -12.545 -9.477 -5.397 1.00 61.22 C ATOM 336 CZ TYR A 23 -11.350 -10.132 -5.589 1.00 12.02 C ATOM 337 OH TYR A 23 -11.333 -11.505 -5.703 1.00 41.42 O ATOM 0 H TYR A 23 -8.974 -5.526 -5.739 1.00 71.44 H new ATOM 0 HA TYR A 23 -11.356 -5.581 -7.359 1.00 53.11 H new ATOM 0 HB2 TYR A 23 -10.786 -5.558 -4.371 1.00 45.51 H new ATOM 0 HB3 TYR A 23 -12.420 -5.527 -5.002 1.00 45.51 H new ATOM 0 HD1 TYR A 23 -9.265 -7.497 -5.597 1.00 51.44 H new ATOM 0 HD2 TYR A 23 -13.500 -7.591 -5.132 1.00 4.35 H new ATOM 0 HE1 TYR A 23 -9.234 -9.939 -5.805 1.00 14.44 H new ATOM 0 HE2 TYR A 23 -13.467 -10.036 -5.339 1.00 61.22 H new ATOM 0 HH TYR A 23 -12.247 -11.851 -5.632 1.00 41.42 H new ATOM 347 N GLY A 24 -10.426 -2.772 -5.984 1.00 45.21 N ATOM 348 CA GLY A 24 -10.729 -1.339 -5.921 1.00 12.13 C ATOM 349 C GLY A 24 -10.744 -0.758 -4.503 1.00 13.03 C ATOM 350 O GLY A 24 -11.195 0.371 -4.296 1.00 23.34 O ATOM 0 H GLY A 24 -9.491 -3.025 -5.664 1.00 45.21 H new ATOM 0 HA2 GLY A 24 -9.992 -0.798 -6.515 1.00 12.13 H new ATOM 0 HA3 GLY A 24 -11.701 -1.165 -6.383 1.00 12.13 H new ATOM 354 N GLY A 25 -10.262 -1.525 -3.526 1.00 2.02 N ATOM 355 CA GLY A 25 -10.169 -1.029 -2.150 1.00 3.24 C ATOM 356 C GLY A 25 -8.981 -0.085 -1.940 1.00 21.42 C ATOM 357 O GLY A 25 -7.913 -0.293 -2.513 1.00 74.50 O ATOM 0 H GLY A 25 -9.933 -2.482 -3.657 1.00 2.02 H new ATOM 0 HA2 GLY A 25 -11.091 -0.508 -1.893 1.00 3.24 H new ATOM 0 HA3 GLY A 25 -10.080 -1.875 -1.469 1.00 3.24 H new ATOM 361 N TYR A 26 -9.161 0.942 -1.109 1.00 71.24 N ATOM 362 CA TYR A 26 -8.127 1.970 -0.898 1.00 42.42 C ATOM 363 C TYR A 26 -7.861 2.232 0.596 1.00 34.02 C ATOM 364 O TYR A 26 -8.758 2.642 1.335 1.00 70.21 O ATOM 365 CB TYR A 26 -8.544 3.279 -1.590 1.00 32.45 C ATOM 366 CG TYR A 26 -7.599 4.444 -1.342 1.00 74.54 C ATOM 367 CD1 TYR A 26 -6.423 4.577 -2.069 1.00 33.54 C ATOM 368 CD2 TYR A 26 -7.885 5.410 -0.382 1.00 23.11 C ATOM 369 CE1 TYR A 26 -5.562 5.636 -1.846 1.00 1.14 C ATOM 370 CE2 TYR A 26 -7.029 6.469 -0.155 1.00 45.43 C ATOM 371 CZ TYR A 26 -5.871 6.580 -0.890 1.00 13.40 C ATOM 372 OH TYR A 26 -5.016 7.637 -0.664 1.00 53.10 O ATOM 0 H TYR A 26 -10.013 1.089 -0.568 1.00 71.24 H new ATOM 0 HA TYR A 26 -7.201 1.596 -1.334 1.00 42.42 H new ATOM 0 HB2 TYR A 26 -8.612 3.103 -2.664 1.00 32.45 H new ATOM 0 HB3 TYR A 26 -9.541 3.556 -1.248 1.00 32.45 H new ATOM 0 HD1 TYR A 26 -6.177 3.841 -2.821 1.00 33.54 H new ATOM 0 HD2 TYR A 26 -8.794 5.330 0.196 1.00 23.11 H new ATOM 0 HE1 TYR A 26 -4.651 5.723 -2.419 1.00 1.14 H new ATOM 0 HE2 TYR A 26 -7.267 7.207 0.596 1.00 45.43 H new ATOM 0 HH TYR A 26 -4.464 7.448 0.123 1.00 53.10 H new ATOM 382 N LEU A 27 -6.616 2.011 1.026 1.00 14.12 N ATOM 383 CA LEU A 27 -6.200 2.294 2.412 1.00 1.13 C ATOM 384 C LEU A 27 -4.848 3.039 2.460 1.00 31.10 C ATOM 385 O LEU A 27 -4.000 2.860 1.588 1.00 3.34 O ATOM 386 CB LEU A 27 -6.078 0.982 3.207 1.00 73.04 C ATOM 387 CG LEU A 27 -7.374 0.160 3.355 1.00 73.04 C ATOM 388 CD1 LEU A 27 -7.109 -1.152 4.091 1.00 1.45 C ATOM 389 CD2 LEU A 27 -8.452 0.967 4.075 1.00 41.33 C ATOM 0 H LEU A 27 -5.873 1.636 0.436 1.00 14.12 H new ATOM 0 HA LEU A 27 -6.963 2.932 2.857 1.00 1.13 H new ATOM 0 HB2 LEU A 27 -5.327 0.356 2.725 1.00 73.04 H new ATOM 0 HB3 LEU A 27 -5.704 1.217 4.204 1.00 73.04 H new ATOM 0 HG LEU A 27 -7.734 -0.077 2.354 1.00 73.04 H new ATOM 0 HD11 LEU A 27 -8.039 -1.713 4.182 1.00 1.45 H new ATOM 0 HD12 LEU A 27 -6.383 -1.742 3.532 1.00 1.45 H new ATOM 0 HD13 LEU A 27 -6.715 -0.939 5.085 1.00 1.45 H new ATOM 0 HD21 LEU A 27 -9.356 0.365 4.167 1.00 41.33 H new ATOM 0 HD22 LEU A 27 -8.097 1.243 5.068 1.00 41.33 H new ATOM 0 HD23 LEU A 27 -8.673 1.869 3.505 1.00 41.33 H new ATOM 401 N CYS A 28 -4.660 3.875 3.484 1.00 15.41 N ATOM 402 CA CYS A 28 -3.354 4.520 3.742 1.00 30.52 C ATOM 403 C CYS A 28 -2.840 4.177 5.147 1.00 50.35 C ATOM 404 O CYS A 28 -3.444 4.566 6.145 1.00 2.51 O ATOM 405 CB CYS A 28 -3.436 6.047 3.596 1.00 22.32 C ATOM 406 SG CYS A 28 -3.391 6.648 1.876 1.00 15.31 S ATOM 0 H CYS A 28 -5.389 4.126 4.151 1.00 15.41 H new ATOM 0 HA CYS A 28 -2.659 4.134 2.996 1.00 30.52 H new ATOM 0 HB2 CYS A 28 -4.357 6.395 4.065 1.00 22.32 H new ATOM 0 HB3 CYS A 28 -2.609 6.496 4.146 1.00 22.32 H new ATOM 411 N LEU A 29 -1.721 3.458 5.216 1.00 42.01 N ATOM 412 CA LEU A 29 -1.131 3.052 6.502 1.00 45.20 C ATOM 413 C LEU A 29 0.115 3.890 6.845 1.00 3.02 C ATOM 414 O LEU A 29 0.769 4.437 5.957 1.00 33.42 O ATOM 415 CB LEU A 29 -0.757 1.560 6.468 1.00 45.20 C ATOM 416 CG LEU A 29 -1.935 0.587 6.279 1.00 65.45 C ATOM 417 CD1 LEU A 29 -1.450 -0.859 6.304 1.00 41.23 C ATOM 418 CD2 LEU A 29 -3.007 0.814 7.344 1.00 65.42 C ATOM 0 H LEU A 29 -1.200 3.141 4.398 1.00 42.01 H new ATOM 0 HA LEU A 29 -1.879 3.224 7.276 1.00 45.20 H new ATOM 0 HB2 LEU A 29 -0.043 1.400 5.660 1.00 45.20 H new ATOM 0 HB3 LEU A 29 -0.247 1.310 7.398 1.00 45.20 H new ATOM 0 HG LEU A 29 -2.380 0.782 5.303 1.00 65.45 H new ATOM 0 HD11 LEU A 29 -2.298 -1.530 6.169 1.00 41.23 H new ATOM 0 HD12 LEU A 29 -0.732 -1.016 5.499 1.00 41.23 H new ATOM 0 HD13 LEU A 29 -0.973 -1.066 7.262 1.00 41.23 H new ATOM 0 HD21 LEU A 29 -3.828 0.114 7.189 1.00 65.42 H new ATOM 0 HD22 LEU A 29 -2.577 0.655 8.333 1.00 65.42 H new ATOM 0 HD23 LEU A 29 -3.382 1.835 7.271 1.00 65.42 H new ATOM 430 N PRO A 30 0.454 4.011 8.145 1.00 73.45 N ATOM 431 CA PRO A 30 1.666 4.732 8.588 1.00 31.51 C ATOM 432 C PRO A 30 2.968 4.119 8.036 1.00 2.53 C ATOM 433 O PRO A 30 2.991 2.971 7.593 1.00 0.30 O ATOM 434 CB PRO A 30 1.623 4.606 10.122 1.00 15.41 C ATOM 435 CG PRO A 30 0.202 4.278 10.444 1.00 54.33 C ATOM 436 CD PRO A 30 -0.312 3.476 9.284 1.00 70.13 C ATOM 0 HA PRO A 30 1.669 5.761 8.228 1.00 31.51 H new ATOM 0 HB2 PRO A 30 2.297 3.825 10.473 1.00 15.41 H new ATOM 0 HB3 PRO A 30 1.932 5.534 10.603 1.00 15.41 H new ATOM 0 HG2 PRO A 30 0.134 3.710 11.372 1.00 54.33 H new ATOM 0 HG3 PRO A 30 -0.386 5.185 10.582 1.00 54.33 H new ATOM 0 HD2 PRO A 30 -0.137 2.409 9.422 1.00 70.13 H new ATOM 0 HD3 PRO A 30 -1.385 3.608 9.146 1.00 70.13 H new ATOM 444 N ARG A 31 4.056 4.889 8.089 1.00 14.43 N ATOM 445 CA ARG A 31 5.360 4.438 7.581 1.00 11.50 C ATOM 446 C ARG A 31 6.093 3.545 8.607 1.00 63.01 C ATOM 447 O ARG A 31 7.282 3.244 8.458 1.00 21.20 O ATOM 448 CB ARG A 31 6.222 5.654 7.197 1.00 63.12 C ATOM 449 CG ARG A 31 7.495 5.289 6.438 1.00 63.24 C ATOM 450 CD ARG A 31 8.281 6.519 6.003 1.00 51.21 C ATOM 451 NE ARG A 31 9.518 6.149 5.316 1.00 3.11 N ATOM 452 CZ ARG A 31 10.182 6.932 4.511 1.00 13.14 C ATOM 453 NH1 ARG A 31 9.768 8.127 4.249 1.00 2.32 N ATOM 454 NH2 ARG A 31 11.276 6.509 3.972 1.00 75.44 N ATOM 0 H ARG A 31 4.063 5.831 8.479 1.00 14.43 H new ATOM 0 HA ARG A 31 5.187 3.831 6.692 1.00 11.50 H new ATOM 0 HB2 ARG A 31 5.626 6.332 6.585 1.00 63.12 H new ATOM 0 HB3 ARG A 31 6.493 6.197 8.103 1.00 63.12 H new ATOM 0 HG2 ARG A 31 8.125 4.663 7.070 1.00 63.24 H new ATOM 0 HG3 ARG A 31 7.235 4.697 5.560 1.00 63.24 H new ATOM 0 HD2 ARG A 31 7.666 7.131 5.343 1.00 51.21 H new ATOM 0 HD3 ARG A 31 8.516 7.129 6.875 1.00 51.21 H new ATOM 0 HE ARG A 31 9.888 5.212 5.478 1.00 3.11 H new ATOM 0 HH11 ARG A 31 8.908 8.473 4.674 1.00 2.32 H new ATOM 0 HH12 ARG A 31 10.301 8.724 3.617 1.00 2.32 H new ATOM 0 HH21 ARG A 31 11.615 5.569 4.177 1.00 75.44 H new ATOM 0 HH22 ARG A 31 11.801 7.115 3.341 1.00 75.44 H new ATOM 468 N SER A 32 5.379 3.125 9.654 1.00 74.00 N ATOM 469 CA SER A 32 5.914 2.158 10.629 1.00 23.35 C ATOM 470 C SER A 32 6.426 0.896 9.916 1.00 30.44 C ATOM 471 O SER A 32 7.404 0.270 10.345 1.00 44.23 O ATOM 472 CB SER A 32 4.832 1.778 11.653 1.00 30.43 C ATOM 473 OG SER A 32 3.702 1.209 11.011 1.00 11.13 O ATOM 0 H SER A 32 4.428 3.437 9.853 1.00 74.00 H new ATOM 0 HA SER A 32 6.748 2.626 11.151 1.00 23.35 H new ATOM 0 HB2 SER A 32 5.241 1.069 12.373 1.00 30.43 H new ATOM 0 HB3 SER A 32 4.529 2.663 12.213 1.00 30.43 H new ATOM 0 HG SER A 32 3.028 0.974 11.683 1.00 11.13 H new ATOM 479 N ALA A 33 5.756 0.533 8.826 1.00 60.14 N ATOM 480 CA ALA A 33 6.204 -0.549 7.941 1.00 74.12 C ATOM 481 C ALA A 33 6.713 0.024 6.606 1.00 14.32 C ATOM 482 O ALA A 33 6.311 1.114 6.201 1.00 63.23 O ATOM 483 CB ALA A 33 5.071 -1.544 7.705 1.00 52.42 C ATOM 0 H ALA A 33 4.888 0.977 8.528 1.00 60.14 H new ATOM 0 HA ALA A 33 7.028 -1.075 8.423 1.00 74.12 H new ATOM 0 HB1 ALA A 33 5.418 -2.341 7.047 1.00 52.42 H new ATOM 0 HB2 ALA A 33 4.757 -1.971 8.658 1.00 52.42 H new ATOM 0 HB3 ALA A 33 4.228 -1.032 7.242 1.00 52.42 H new ATOM 489 N ALA A 34 7.602 -0.702 5.932 1.00 51.32 N ATOM 490 CA ALA A 34 8.187 -0.222 4.672 1.00 74.13 C ATOM 491 C ALA A 34 7.896 -1.173 3.499 1.00 53.15 C ATOM 492 O ALA A 34 7.923 -2.397 3.649 1.00 63.40 O ATOM 493 CB ALA A 34 9.693 -0.031 4.836 1.00 23.43 C ATOM 0 H ALA A 34 7.934 -1.619 6.230 1.00 51.32 H new ATOM 0 HA ALA A 34 7.721 0.735 4.436 1.00 74.13 H new ATOM 0 HB1 ALA A 34 10.119 0.325 3.898 1.00 23.43 H new ATOM 0 HB2 ALA A 34 9.884 0.700 5.622 1.00 23.43 H new ATOM 0 HB3 ALA A 34 10.153 -0.982 5.106 1.00 23.43 H new ATOM 499 N VAL A 35 7.627 -0.598 2.328 1.00 35.34 N ATOM 500 CA VAL A 35 7.392 -1.371 1.099 1.00 2.12 C ATOM 501 C VAL A 35 8.714 -1.825 0.444 1.00 31.42 C ATOM 502 O VAL A 35 8.888 -1.731 -0.772 1.00 72.10 O ATOM 503 CB VAL A 35 6.555 -0.549 0.079 1.00 42.20 C ATOM 504 CG1 VAL A 35 5.137 -0.318 0.604 1.00 24.13 C ATOM 505 CG2 VAL A 35 7.239 0.783 -0.242 1.00 35.45 C ATOM 0 H VAL A 35 7.565 0.412 2.199 1.00 35.34 H new ATOM 0 HA VAL A 35 6.832 -2.261 1.386 1.00 2.12 H new ATOM 0 HB VAL A 35 6.487 -1.124 -0.844 1.00 42.20 H new ATOM 0 HG11 VAL A 35 4.569 0.259 -0.125 1.00 24.13 H new ATOM 0 HG12 VAL A 35 4.648 -1.279 0.767 1.00 24.13 H new ATOM 0 HG13 VAL A 35 5.182 0.230 1.545 1.00 24.13 H new ATOM 0 HG21 VAL A 35 6.634 1.340 -0.958 1.00 35.45 H new ATOM 0 HG22 VAL A 35 7.347 1.366 0.673 1.00 35.45 H new ATOM 0 HG23 VAL A 35 8.223 0.593 -0.670 1.00 35.45 H new ATOM 515 N ILE A 36 9.627 -2.345 1.262 1.00 1.55 N ATOM 516 CA ILE A 36 10.945 -2.801 0.789 1.00 1.12 C ATOM 517 C ILE A 36 10.851 -4.062 -0.101 1.00 40.21 C ATOM 518 O ILE A 36 9.775 -4.423 -0.572 1.00 51.44 O ATOM 519 CB ILE A 36 11.913 -3.052 1.988 1.00 41.45 C ATOM 520 CG1 ILE A 36 11.234 -3.846 3.132 1.00 45.11 C ATOM 521 CG2 ILE A 36 12.452 -1.722 2.517 1.00 3.01 C ATOM 522 CD1 ILE A 36 10.885 -5.284 2.793 1.00 52.53 C ATOM 0 H ILE A 36 9.482 -2.464 2.265 1.00 1.55 H new ATOM 0 HA ILE A 36 11.349 -1.999 0.171 1.00 1.12 H new ATOM 0 HB ILE A 36 12.740 -3.658 1.618 1.00 41.45 H new ATOM 0 HG12 ILE A 36 11.895 -3.843 3.999 1.00 45.11 H new ATOM 0 HG13 ILE A 36 10.322 -3.325 3.424 1.00 45.11 H new ATOM 0 HG21 ILE A 36 13.126 -1.909 3.353 1.00 3.01 H new ATOM 0 HG22 ILE A 36 12.993 -1.207 1.723 1.00 3.01 H new ATOM 0 HG23 ILE A 36 11.622 -1.101 2.852 1.00 3.01 H new ATOM 0 HD11 ILE A 36 10.415 -5.757 3.655 1.00 52.53 H new ATOM 0 HD12 ILE A 36 10.196 -5.302 1.948 1.00 52.53 H new ATOM 0 HD13 ILE A 36 11.793 -5.827 2.532 1.00 52.53 H new ATOM 534 N ASN A 37 11.988 -4.713 -0.346 1.00 11.35 N ATOM 535 CA ASN A 37 12.014 -5.948 -1.144 1.00 72.33 C ATOM 536 C ASN A 37 11.484 -7.169 -0.356 1.00 21.31 C ATOM 537 O ASN A 37 10.311 -7.523 -0.472 1.00 40.30 O ATOM 538 CB ASN A 37 13.432 -6.203 -1.684 1.00 33.34 C ATOM 539 CG ASN A 37 14.514 -5.897 -0.661 1.00 12.45 C ATOM 540 OD1 ASN A 37 14.940 -6.760 0.100 1.00 33.13 O ATOM 541 ND2 ASN A 37 14.962 -4.659 -0.634 1.00 62.41 N ATOM 0 H ASN A 37 12.901 -4.411 -0.007 1.00 11.35 H new ATOM 0 HA ASN A 37 11.338 -5.809 -1.988 1.00 72.33 H new ATOM 0 HB2 ASN A 37 13.516 -7.244 -1.995 1.00 33.34 H new ATOM 0 HB3 ASN A 37 13.594 -5.591 -2.572 1.00 33.34 H new ATOM 0 HD21 ASN A 37 15.685 -4.393 0.034 1.00 62.41 H new ATOM 0 HD22 ASN A 37 14.586 -3.966 -1.281 1.00 62.41 H new ATOM 548 N ASP A 38 12.341 -7.795 0.450 1.00 31.45 N ATOM 549 CA ASP A 38 11.950 -8.972 1.235 1.00 72.41 C ATOM 550 C ASP A 38 12.984 -9.294 2.326 1.00 12.22 C ATOM 551 O ASP A 38 14.136 -9.633 2.033 1.00 54.21 O ATOM 552 CB ASP A 38 11.758 -10.194 0.321 1.00 3.31 C ATOM 553 CG ASP A 38 11.521 -11.478 1.106 1.00 51.43 C ATOM 554 OD1 ASP A 38 10.447 -11.612 1.729 1.00 22.41 O ATOM 555 OD2 ASP A 38 12.415 -12.354 1.112 1.00 23.54 O ATOM 0 H ASP A 38 13.312 -7.509 0.578 1.00 31.45 H new ATOM 0 HA ASP A 38 11.004 -8.737 1.722 1.00 72.41 H new ATOM 0 HB2 ASP A 38 10.913 -10.017 -0.344 1.00 3.31 H new ATOM 0 HB3 ASP A 38 12.639 -10.315 -0.309 1.00 3.31 H new ATOM 560 N LEU A 39 12.573 -9.170 3.586 1.00 1.04 N ATOM 561 CA LEU A 39 13.413 -9.566 4.725 1.00 43.11 C ATOM 562 C LEU A 39 12.832 -10.812 5.414 1.00 74.11 C ATOM 563 O LEU A 39 12.453 -10.774 6.588 1.00 44.12 O ATOM 564 CB LEU A 39 13.556 -8.411 5.741 1.00 22.11 C ATOM 565 CG LEU A 39 14.507 -7.260 5.343 1.00 33.00 C ATOM 566 CD1 LEU A 39 15.911 -7.791 5.060 1.00 72.12 C ATOM 567 CD2 LEU A 39 13.970 -6.483 4.144 1.00 4.20 C ATOM 0 H LEU A 39 11.661 -8.798 3.849 1.00 1.04 H new ATOM 0 HA LEU A 39 14.405 -9.805 4.342 1.00 43.11 H new ATOM 0 HB2 LEU A 39 12.567 -7.990 5.921 1.00 22.11 H new ATOM 0 HB3 LEU A 39 13.902 -8.829 6.687 1.00 22.11 H new ATOM 0 HG LEU A 39 14.564 -6.571 6.186 1.00 33.00 H new ATOM 0 HD11 LEU A 39 16.564 -6.964 4.782 1.00 72.12 H new ATOM 0 HD12 LEU A 39 16.303 -8.278 5.953 1.00 72.12 H new ATOM 0 HD13 LEU A 39 15.870 -8.511 4.243 1.00 72.12 H new ATOM 0 HD21 LEU A 39 14.663 -5.681 3.890 1.00 4.20 H new ATOM 0 HD22 LEU A 39 13.865 -7.155 3.292 1.00 4.20 H new ATOM 0 HD23 LEU A 39 12.998 -6.058 4.392 1.00 4.20 H new ATOM 579 N HIS A 40 12.746 -11.911 4.664 1.00 42.11 N ATOM 580 CA HIS A 40 12.191 -13.171 5.175 1.00 72.33 C ATOM 581 C HIS A 40 13.209 -13.918 6.055 1.00 75.33 C ATOM 582 O HIS A 40 13.855 -14.868 5.611 1.00 72.42 O ATOM 583 CB HIS A 40 11.735 -14.060 4.002 1.00 70.13 C ATOM 584 CG HIS A 40 11.109 -15.365 4.414 1.00 43.11 C ATOM 585 ND1 HIS A 40 9.763 -15.507 4.682 1.00 15.11 N ATOM 586 CD2 HIS A 40 11.652 -16.595 4.601 1.00 11.12 C ATOM 587 CE1 HIS A 40 9.509 -16.757 5.015 1.00 2.15 C ATOM 588 NE2 HIS A 40 10.635 -17.432 4.973 1.00 43.03 N ATOM 0 H HIS A 40 13.055 -11.957 3.693 1.00 42.11 H new ATOM 0 HA HIS A 40 11.329 -12.934 5.798 1.00 72.33 H new ATOM 0 HB2 HIS A 40 11.019 -13.503 3.398 1.00 70.13 H new ATOM 0 HB3 HIS A 40 12.595 -14.269 3.366 1.00 70.13 H new ATOM 0 HD2 HIS A 40 12.691 -16.863 4.479 1.00 11.12 H new ATOM 0 HE1 HIS A 40 8.541 -17.157 5.277 1.00 2.15 H new ATOM 0 HE2 HIS A 40 10.736 -18.425 5.185 1.00 43.03 H new ATOM 597 N GLY A 41 13.354 -13.475 7.302 1.00 24.54 N ATOM 598 CA GLY A 41 14.248 -14.143 8.240 1.00 51.33 C ATOM 599 C GLY A 41 13.577 -15.327 8.925 1.00 34.55 C ATOM 600 O GLY A 41 13.486 -15.380 10.151 1.00 0.33 O ATOM 0 H GLY A 41 12.868 -12.663 7.682 1.00 24.54 H new ATOM 0 HA2 GLY A 41 15.137 -14.487 7.711 1.00 51.33 H new ATOM 0 HA3 GLY A 41 14.581 -13.430 8.994 1.00 51.33 H new ATOM 604 N GLU A 42 13.107 -16.278 8.123 1.00 23.32 N ATOM 605 CA GLU A 42 12.349 -17.423 8.636 1.00 54.32 C ATOM 606 C GLU A 42 12.660 -18.691 7.821 1.00 73.43 C ATOM 607 O GLU A 42 12.105 -18.902 6.739 1.00 52.44 O ATOM 608 CB GLU A 42 10.841 -17.094 8.603 1.00 41.51 C ATOM 609 CG GLU A 42 9.938 -18.084 9.347 1.00 62.41 C ATOM 610 CD GLU A 42 9.671 -19.374 8.580 1.00 3.23 C ATOM 611 OE1 GLU A 42 8.963 -19.322 7.550 1.00 11.21 O ATOM 612 OE2 GLU A 42 10.157 -20.443 9.008 1.00 43.33 O ATOM 0 H GLU A 42 13.237 -16.281 7.111 1.00 23.32 H new ATOM 0 HA GLU A 42 12.644 -17.618 9.667 1.00 54.32 H new ATOM 0 HB2 GLU A 42 10.693 -16.102 9.029 1.00 41.51 H new ATOM 0 HB3 GLU A 42 10.519 -17.045 7.563 1.00 41.51 H new ATOM 0 HG2 GLU A 42 10.397 -18.331 10.304 1.00 62.41 H new ATOM 0 HG3 GLU A 42 8.986 -17.599 9.565 1.00 62.41 H new ATOM 619 N GLY A 43 13.577 -19.508 8.338 1.00 62.41 N ATOM 620 CA GLY A 43 13.942 -20.761 7.679 1.00 32.11 C ATOM 621 C GLY A 43 14.465 -20.584 6.250 1.00 73.30 C ATOM 622 O GLY A 43 14.910 -19.497 5.874 1.00 73.20 O ATOM 0 H GLY A 43 14.079 -19.326 9.207 1.00 62.41 H new ATOM 0 HA2 GLY A 43 14.704 -21.264 8.274 1.00 32.11 H new ATOM 0 HA3 GLY A 43 13.071 -21.416 7.658 1.00 32.11 H new ATOM 626 N PRO A 44 14.450 -21.656 5.433 1.00 34.02 N ATOM 627 CA PRO A 44 14.848 -21.581 4.017 1.00 13.00 C ATOM 628 C PRO A 44 13.736 -20.999 3.117 1.00 24.50 C ATOM 629 O PRO A 44 12.653 -21.588 2.991 1.00 13.44 O ATOM 630 CB PRO A 44 15.124 -23.047 3.662 1.00 55.12 C ATOM 631 CG PRO A 44 14.215 -23.829 4.554 1.00 74.33 C ATOM 632 CD PRO A 44 14.060 -23.026 5.827 1.00 24.34 C ATOM 0 HA PRO A 44 15.700 -20.919 3.862 1.00 13.00 H new ATOM 0 HB2 PRO A 44 14.915 -23.246 2.611 1.00 55.12 H new ATOM 0 HB3 PRO A 44 16.168 -23.307 3.835 1.00 55.12 H new ATOM 0 HG2 PRO A 44 13.248 -23.989 4.077 1.00 74.33 H new ATOM 0 HG3 PRO A 44 14.633 -24.813 4.766 1.00 74.33 H new ATOM 0 HD2 PRO A 44 13.035 -23.059 6.198 1.00 24.34 H new ATOM 0 HD3 PRO A 44 14.699 -23.410 6.622 1.00 24.34 H new ATOM 640 N PRO A 45 13.974 -19.823 2.496 1.00 74.02 N ATOM 641 CA PRO A 45 12.995 -19.181 1.598 1.00 73.01 C ATOM 642 C PRO A 45 12.814 -19.939 0.269 1.00 3.11 C ATOM 643 O PRO A 45 13.789 -20.407 -0.324 1.00 32.12 O ATOM 644 CB PRO A 45 13.597 -17.782 1.338 1.00 1.33 C ATOM 645 CG PRO A 45 14.691 -17.623 2.347 1.00 21.25 C ATOM 646 CD PRO A 45 15.196 -19.010 2.627 1.00 45.51 C ATOM 0 HA PRO A 45 12.002 -19.158 2.046 1.00 73.01 H new ATOM 0 HB2 PRO A 45 13.986 -17.705 0.323 1.00 1.33 H new ATOM 0 HB3 PRO A 45 12.843 -17.003 1.451 1.00 1.33 H new ATOM 0 HG2 PRO A 45 15.488 -16.987 1.962 1.00 21.25 H new ATOM 0 HG3 PRO A 45 14.318 -17.152 3.256 1.00 21.25 H new ATOM 0 HD2 PRO A 45 15.964 -19.314 1.916 1.00 45.51 H new ATOM 0 HD3 PRO A 45 15.633 -19.090 3.622 1.00 45.51 H new ATOM 654 N PRO A 46 11.563 -20.075 -0.216 1.00 1.22 N ATOM 655 CA PRO A 46 11.275 -20.747 -1.498 1.00 64.24 C ATOM 656 C PRO A 46 11.954 -20.061 -2.699 1.00 15.12 C ATOM 657 O PRO A 46 12.346 -18.892 -2.616 1.00 2.24 O ATOM 658 CB PRO A 46 9.741 -20.654 -1.616 1.00 54.23 C ATOM 659 CG PRO A 46 9.262 -20.425 -0.223 1.00 11.21 C ATOM 660 CD PRO A 46 10.333 -19.602 0.443 1.00 23.13 C ATOM 0 HA PRO A 46 11.657 -21.768 -1.511 1.00 64.24 H new ATOM 0 HB2 PRO A 46 9.444 -19.838 -2.275 1.00 54.23 H new ATOM 0 HB3 PRO A 46 9.321 -21.569 -2.033 1.00 54.23 H new ATOM 0 HG2 PRO A 46 8.306 -19.902 -0.218 1.00 11.21 H new ATOM 0 HG3 PRO A 46 9.111 -21.369 0.300 1.00 11.21 H new ATOM 0 HD2 PRO A 46 10.177 -18.534 0.290 1.00 23.13 H new ATOM 0 HD3 PRO A 46 10.361 -19.769 1.520 1.00 23.13 H new ATOM 668 N PRO A 47 12.117 -20.778 -3.837 1.00 42.43 N ATOM 669 CA PRO A 47 12.717 -20.200 -5.053 1.00 73.22 C ATOM 670 C PRO A 47 11.910 -19.010 -5.601 1.00 3.13 C ATOM 671 O PRO A 47 11.029 -19.173 -6.447 1.00 64.31 O ATOM 672 CB PRO A 47 12.719 -21.372 -6.058 1.00 51.02 C ATOM 673 CG PRO A 47 12.568 -22.602 -5.223 1.00 52.34 C ATOM 674 CD PRO A 47 11.749 -22.196 -4.026 1.00 13.44 C ATOM 0 HA PRO A 47 13.711 -19.796 -4.858 1.00 73.22 H new ATOM 0 HB2 PRO A 47 11.902 -21.279 -6.774 1.00 51.02 H new ATOM 0 HB3 PRO A 47 13.645 -21.397 -6.633 1.00 51.02 H new ATOM 0 HG2 PRO A 47 12.073 -23.395 -5.783 1.00 52.34 H new ATOM 0 HG3 PRO A 47 13.541 -22.987 -4.917 1.00 52.34 H new ATOM 0 HD2 PRO A 47 10.681 -22.315 -4.209 1.00 13.44 H new ATOM 0 HD3 PRO A 47 11.991 -22.796 -3.149 1.00 13.44 H new ATOM 682 N VAL A 48 12.194 -17.817 -5.081 1.00 23.43 N ATOM 683 CA VAL A 48 11.510 -16.592 -5.512 1.00 14.12 C ATOM 684 C VAL A 48 12.520 -15.472 -5.832 1.00 23.11 C ATOM 685 O VAL A 48 13.538 -15.330 -5.147 1.00 33.11 O ATOM 686 CB VAL A 48 10.513 -16.090 -4.430 1.00 3.10 C ATOM 687 CG1 VAL A 48 9.419 -17.125 -4.176 1.00 63.41 C ATOM 688 CG2 VAL A 48 11.241 -15.746 -3.129 1.00 24.23 C ATOM 0 H VAL A 48 12.897 -17.669 -4.356 1.00 23.43 H new ATOM 0 HA VAL A 48 10.955 -16.840 -6.417 1.00 14.12 H new ATOM 0 HB VAL A 48 10.043 -15.181 -4.806 1.00 3.10 H new ATOM 0 HG11 VAL A 48 8.734 -16.751 -3.415 1.00 63.41 H new ATOM 0 HG12 VAL A 48 8.870 -17.309 -5.100 1.00 63.41 H new ATOM 0 HG13 VAL A 48 9.871 -18.055 -3.831 1.00 63.41 H new ATOM 0 HG21 VAL A 48 10.520 -15.398 -2.390 1.00 24.23 H new ATOM 0 HG22 VAL A 48 11.749 -16.633 -2.751 1.00 24.23 H new ATOM 0 HG23 VAL A 48 11.974 -14.962 -3.319 1.00 24.23 H new ATOM 698 N PRO A 49 12.261 -14.667 -6.883 1.00 54.13 N ATOM 699 CA PRO A 49 13.142 -13.541 -7.251 1.00 52.54 C ATOM 700 C PRO A 49 13.130 -12.408 -6.202 1.00 41.10 C ATOM 701 O PRO A 49 12.080 -12.086 -5.640 1.00 72.20 O ATOM 702 CB PRO A 49 12.555 -13.055 -8.587 1.00 73.53 C ATOM 703 CG PRO A 49 11.127 -13.493 -8.559 1.00 75.04 C ATOM 704 CD PRO A 49 11.108 -14.792 -7.797 1.00 33.35 C ATOM 0 HA PRO A 49 14.187 -13.845 -7.315 1.00 52.54 H new ATOM 0 HB2 PRO A 49 12.635 -11.972 -8.683 1.00 73.53 H new ATOM 0 HB3 PRO A 49 13.086 -13.490 -9.434 1.00 73.53 H new ATOM 0 HG2 PRO A 49 10.499 -12.746 -8.073 1.00 75.04 H new ATOM 0 HG3 PRO A 49 10.740 -13.627 -9.569 1.00 75.04 H new ATOM 0 HD2 PRO A 49 10.174 -14.924 -7.251 1.00 33.35 H new ATOM 0 HD3 PRO A 49 11.213 -15.650 -8.461 1.00 33.35 H new ATOM 712 N PRO A 50 14.298 -11.783 -5.927 1.00 20.11 N ATOM 713 CA PRO A 50 14.412 -10.696 -4.928 1.00 41.24 C ATOM 714 C PRO A 50 13.550 -9.464 -5.266 1.00 61.14 C ATOM 715 O PRO A 50 13.241 -8.653 -4.391 1.00 61.30 O ATOM 716 CB PRO A 50 15.911 -10.340 -4.948 1.00 22.15 C ATOM 717 CG PRO A 50 16.421 -10.863 -6.249 1.00 72.30 C ATOM 718 CD PRO A 50 15.600 -12.088 -6.551 1.00 3.23 C ATOM 0 HA PRO A 50 14.049 -11.015 -3.951 1.00 41.24 H new ATOM 0 HB2 PRO A 50 16.061 -9.263 -4.871 1.00 22.15 H new ATOM 0 HB3 PRO A 50 16.435 -10.796 -4.108 1.00 22.15 H new ATOM 0 HG2 PRO A 50 16.316 -10.118 -7.038 1.00 72.30 H new ATOM 0 HG3 PRO A 50 17.481 -11.110 -6.183 1.00 72.30 H new ATOM 0 HD2 PRO A 50 15.503 -12.254 -7.624 1.00 3.23 H new ATOM 0 HD3 PRO A 50 16.048 -12.987 -6.129 1.00 3.23 H new ATOM 726 N ALA A 51 13.168 -9.318 -6.535 1.00 11.35 N ATOM 727 CA ALA A 51 12.260 -8.240 -6.940 1.00 22.43 C ATOM 728 C ALA A 51 10.833 -8.520 -6.436 1.00 35.53 C ATOM 729 O ALA A 51 10.014 -9.112 -7.142 1.00 4.11 O ATOM 730 CB ALA A 51 12.274 -8.071 -8.459 1.00 35.13 C ATOM 0 H ALA A 51 13.469 -9.926 -7.296 1.00 11.35 H new ATOM 0 HA ALA A 51 12.605 -7.309 -6.490 1.00 22.43 H new ATOM 0 HB1 ALA A 51 11.595 -7.267 -8.742 1.00 35.13 H new ATOM 0 HB2 ALA A 51 13.284 -7.826 -8.789 1.00 35.13 H new ATOM 0 HB3 ALA A 51 11.954 -9.000 -8.931 1.00 35.13 H new ATOM 736 N GLN A 52 10.556 -8.117 -5.197 1.00 42.13 N ATOM 737 CA GLN A 52 9.282 -8.436 -4.541 1.00 51.21 C ATOM 738 C GLN A 52 8.895 -7.353 -3.513 1.00 0.22 C ATOM 739 O GLN A 52 9.655 -6.416 -3.267 1.00 14.31 O ATOM 740 CB GLN A 52 9.407 -9.812 -3.855 1.00 13.32 C ATOM 741 CG GLN A 52 8.097 -10.376 -3.306 1.00 32.21 C ATOM 742 CD GLN A 52 8.270 -11.728 -2.629 1.00 22.31 C ATOM 743 OE1 GLN A 52 9.141 -12.513 -2.989 1.00 20.42 O ATOM 744 NE2 GLN A 52 7.438 -12.016 -1.652 1.00 60.42 N ATOM 0 H GLN A 52 11.196 -7.568 -4.623 1.00 42.13 H new ATOM 0 HA GLN A 52 8.493 -8.467 -5.292 1.00 51.21 H new ATOM 0 HB2 GLN A 52 9.821 -10.523 -4.570 1.00 13.32 H new ATOM 0 HB3 GLN A 52 10.122 -9.731 -3.037 1.00 13.32 H new ATOM 0 HG2 GLN A 52 7.675 -9.669 -2.592 1.00 32.21 H new ATOM 0 HG3 GLN A 52 7.380 -10.473 -4.121 1.00 32.21 H new ATOM 0 HE21 GLN A 52 6.724 -11.342 -1.375 1.00 60.42 H new ATOM 0 HE22 GLN A 52 7.507 -12.913 -1.171 1.00 60.42 H new ATOM 753 N HIS A 53 7.695 -7.473 -2.941 1.00 33.02 N ATOM 754 CA HIS A 53 7.242 -6.589 -1.857 1.00 54.11 C ATOM 755 C HIS A 53 6.804 -7.409 -0.621 1.00 41.32 C ATOM 756 O HIS A 53 6.326 -8.539 -0.751 1.00 55.41 O ATOM 757 CB HIS A 53 6.088 -5.696 -2.340 1.00 74.21 C ATOM 758 CG HIS A 53 6.495 -4.666 -3.355 1.00 14.12 C ATOM 759 ND1 HIS A 53 6.693 -4.957 -4.686 1.00 33.12 N ATOM 760 CD2 HIS A 53 6.727 -3.336 -3.231 1.00 35.22 C ATOM 761 CE1 HIS A 53 7.027 -3.860 -5.332 1.00 41.23 C ATOM 762 NE2 HIS A 53 7.051 -2.858 -4.478 1.00 22.33 N ATOM 0 H HIS A 53 7.011 -8.180 -3.212 1.00 33.02 H new ATOM 0 HA HIS A 53 8.079 -5.954 -1.566 1.00 54.11 H new ATOM 0 HB2 HIS A 53 5.310 -6.327 -2.770 1.00 74.21 H new ATOM 0 HB3 HIS A 53 5.649 -5.190 -1.480 1.00 74.21 H new ATOM 0 HD2 HIS A 53 6.668 -2.759 -2.320 1.00 35.22 H new ATOM 0 HE1 HIS A 53 7.245 -3.793 -6.388 1.00 41.23 H new ATOM 0 HE2 HIS A 53 7.273 -1.889 -4.704 1.00 22.33 H new ATOM 771 N PRO A 54 6.951 -6.839 0.596 1.00 41.43 N ATOM 772 CA PRO A 54 6.634 -7.538 1.861 1.00 40.23 C ATOM 773 C PRO A 54 5.130 -7.775 2.068 1.00 31.04 C ATOM 774 O PRO A 54 4.731 -8.716 2.757 1.00 11.33 O ATOM 775 CB PRO A 54 7.184 -6.589 2.936 1.00 12.22 C ATOM 776 CG PRO A 54 7.140 -5.243 2.299 1.00 51.52 C ATOM 777 CD PRO A 54 7.452 -5.474 0.845 1.00 34.22 C ATOM 0 HA PRO A 54 7.068 -8.538 1.883 1.00 40.23 H new ATOM 0 HB2 PRO A 54 6.578 -6.620 3.841 1.00 12.22 H new ATOM 0 HB3 PRO A 54 8.200 -6.860 3.223 1.00 12.22 H new ATOM 0 HG2 PRO A 54 6.159 -4.783 2.421 1.00 51.52 H new ATOM 0 HG3 PRO A 54 7.867 -4.570 2.754 1.00 51.52 H new ATOM 0 HD2 PRO A 54 6.956 -4.742 0.207 1.00 34.22 H new ATOM 0 HD3 PRO A 54 8.521 -5.397 0.647 1.00 34.22 H new ATOM 785 N ASN A 55 4.304 -6.913 1.468 1.00 63.41 N ATOM 786 CA ASN A 55 2.847 -6.947 1.668 1.00 12.14 C ATOM 787 C ASN A 55 2.471 -6.885 3.165 1.00 63.50 C ATOM 788 O ASN A 55 1.922 -7.834 3.730 1.00 52.14 O ATOM 789 CB ASN A 55 2.244 -8.182 0.982 1.00 64.31 C ATOM 790 CG ASN A 55 2.486 -8.172 -0.522 1.00 71.23 C ATOM 791 OD1 ASN A 55 3.469 -7.617 -1.001 1.00 12.32 O ATOM 792 ND2 ASN A 55 1.594 -8.773 -1.279 1.00 3.21 N ATOM 0 H ASN A 55 4.619 -6.178 0.835 1.00 63.41 H new ATOM 0 HA ASN A 55 2.421 -6.057 1.204 1.00 12.14 H new ATOM 0 HB2 ASN A 55 2.677 -9.084 1.413 1.00 64.31 H new ATOM 0 HB3 ASN A 55 1.172 -8.218 1.177 1.00 64.31 H new ATOM 0 HD21 ASN A 55 1.710 -8.786 -2.292 1.00 3.21 H new ATOM 0 HD22 ASN A 55 0.786 -9.227 -0.853 1.00 3.21 H new ATOM 799 N PRO A 56 2.807 -5.754 3.827 1.00 61.15 N ATOM 800 CA PRO A 56 2.560 -5.540 5.269 1.00 13.33 C ATOM 801 C PRO A 56 1.080 -5.283 5.600 1.00 4.52 C ATOM 802 O PRO A 56 0.666 -5.371 6.758 1.00 22.33 O ATOM 803 CB PRO A 56 3.407 -4.302 5.583 1.00 45.10 C ATOM 804 CG PRO A 56 3.422 -3.533 4.307 1.00 11.32 C ATOM 805 CD PRO A 56 3.445 -4.566 3.209 1.00 22.42 C ATOM 0 HA PRO A 56 2.817 -6.420 5.858 1.00 13.33 H new ATOM 0 HB2 PRO A 56 2.972 -3.718 6.394 1.00 45.10 H new ATOM 0 HB3 PRO A 56 4.415 -4.578 5.893 1.00 45.10 H new ATOM 0 HG2 PRO A 56 2.543 -2.894 4.225 1.00 11.32 H new ATOM 0 HG3 PRO A 56 4.295 -2.883 4.252 1.00 11.32 H new ATOM 0 HD2 PRO A 56 2.895 -4.228 2.331 1.00 22.42 H new ATOM 0 HD3 PRO A 56 4.463 -4.782 2.884 1.00 22.42 H new ATOM 813 N CYS A 57 0.284 -4.983 4.575 1.00 62.21 N ATOM 814 CA CYS A 57 -1.090 -4.504 4.769 1.00 10.13 C ATOM 815 C CYS A 57 -2.059 -5.680 4.978 1.00 54.23 C ATOM 816 O CYS A 57 -1.788 -6.796 4.535 1.00 32.13 O ATOM 817 CB CYS A 57 -1.532 -3.691 3.539 1.00 52.23 C ATOM 818 SG CYS A 57 -0.288 -2.497 2.934 1.00 51.12 S ATOM 0 H CYS A 57 0.565 -5.062 3.598 1.00 62.21 H new ATOM 0 HA CYS A 57 -1.111 -3.875 5.659 1.00 10.13 H new ATOM 0 HB2 CYS A 57 -1.777 -4.381 2.732 1.00 52.23 H new ATOM 0 HB3 CYS A 57 -2.446 -3.151 3.785 1.00 52.23 H new ATOM 823 N PRO A 58 -3.187 -5.449 5.692 1.00 13.43 N ATOM 824 CA PRO A 58 -4.178 -6.502 6.007 1.00 1.01 C ATOM 825 C PRO A 58 -4.524 -7.414 4.810 1.00 72.22 C ATOM 826 O PRO A 58 -4.551 -6.960 3.662 1.00 32.02 O ATOM 827 CB PRO A 58 -5.403 -5.690 6.445 1.00 63.44 C ATOM 828 CG PRO A 58 -4.830 -4.456 7.056 1.00 53.13 C ATOM 829 CD PRO A 58 -3.583 -4.142 6.265 1.00 71.11 C ATOM 0 HA PRO A 58 -3.801 -7.197 6.757 1.00 1.01 H new ATOM 0 HB2 PRO A 58 -6.046 -5.452 5.598 1.00 63.44 H new ATOM 0 HB3 PRO A 58 -6.011 -6.243 7.161 1.00 63.44 H new ATOM 0 HG2 PRO A 58 -5.541 -3.631 7.009 1.00 53.13 H new ATOM 0 HG3 PRO A 58 -4.595 -4.614 8.109 1.00 53.13 H new ATOM 0 HD2 PRO A 58 -3.779 -3.407 5.485 1.00 71.11 H new ATOM 0 HD3 PRO A 58 -2.799 -3.731 6.901 1.00 71.11 H new ATOM 837 N PRO A 59 -4.804 -8.716 5.068 1.00 71.33 N ATOM 838 CA PRO A 59 -5.133 -9.690 4.009 1.00 11.02 C ATOM 839 C PRO A 59 -6.165 -9.155 3.004 1.00 32.53 C ATOM 840 O PRO A 59 -7.220 -8.636 3.389 1.00 21.34 O ATOM 841 CB PRO A 59 -5.701 -10.880 4.798 1.00 24.41 C ATOM 842 CG PRO A 59 -5.010 -10.808 6.119 1.00 43.41 C ATOM 843 CD PRO A 59 -4.824 -9.340 6.410 1.00 13.02 C ATOM 0 HA PRO A 59 -4.265 -9.938 3.397 1.00 11.02 H new ATOM 0 HB2 PRO A 59 -6.783 -10.804 4.910 1.00 24.41 H new ATOM 0 HB3 PRO A 59 -5.499 -11.825 4.294 1.00 24.41 H new ATOM 0 HG2 PRO A 59 -5.604 -11.288 6.897 1.00 43.41 H new ATOM 0 HG3 PRO A 59 -4.051 -11.324 6.086 1.00 43.41 H new ATOM 0 HD2 PRO A 59 -5.636 -8.947 7.022 1.00 13.02 H new ATOM 0 HD3 PRO A 59 -3.897 -9.154 6.952 1.00 13.02 H new ATOM 851 N GLY A 60 -5.848 -9.270 1.719 1.00 72.14 N ATOM 852 CA GLY A 60 -6.724 -8.753 0.678 1.00 15.42 C ATOM 853 C GLY A 60 -6.347 -7.349 0.220 1.00 12.22 C ATOM 854 O GLY A 60 -7.046 -6.750 -0.596 1.00 5.35 O ATOM 0 H GLY A 60 -4.996 -9.714 1.376 1.00 72.14 H new ATOM 0 HA2 GLY A 60 -6.698 -9.427 -0.178 1.00 15.42 H new ATOM 0 HA3 GLY A 60 -7.750 -8.745 1.046 1.00 15.42 H new ATOM 858 N TYR A 61 -5.253 -6.812 0.760 1.00 54.50 N ATOM 859 CA TYR A 61 -4.746 -5.491 0.357 1.00 73.05 C ATOM 860 C TYR A 61 -3.228 -5.524 0.116 1.00 30.10 C ATOM 861 O TYR A 61 -2.445 -5.790 1.030 1.00 61.42 O ATOM 862 CB TYR A 61 -5.096 -4.433 1.415 1.00 42.13 C ATOM 863 CG TYR A 61 -6.586 -4.160 1.517 1.00 64.24 C ATOM 864 CD1 TYR A 61 -7.205 -3.269 0.646 1.00 44.12 C ATOM 865 CD2 TYR A 61 -7.377 -4.810 2.463 1.00 50.21 C ATOM 866 CE1 TYR A 61 -8.563 -3.034 0.713 1.00 44.23 C ATOM 867 CE2 TYR A 61 -8.735 -4.573 2.537 1.00 5.54 C ATOM 868 CZ TYR A 61 -9.323 -3.688 1.661 1.00 25.21 C ATOM 869 OH TYR A 61 -10.680 -3.459 1.723 1.00 30.25 O ATOM 0 H TYR A 61 -4.696 -7.270 1.481 1.00 54.50 H new ATOM 0 HA TYR A 61 -5.230 -5.222 -0.582 1.00 73.05 H new ATOM 0 HB2 TYR A 61 -4.726 -4.763 2.386 1.00 42.13 H new ATOM 0 HB3 TYR A 61 -4.578 -3.504 1.176 1.00 42.13 H new ATOM 0 HD1 TYR A 61 -6.613 -2.753 -0.095 1.00 44.12 H new ATOM 0 HD2 TYR A 61 -6.921 -5.509 3.148 1.00 50.21 H new ATOM 0 HE1 TYR A 61 -9.029 -2.342 0.027 1.00 44.23 H new ATOM 0 HE2 TYR A 61 -9.334 -5.080 3.279 1.00 5.54 H new ATOM 0 HH TYR A 61 -11.070 -3.997 2.444 1.00 30.25 H new ATOM 879 N GLU A 62 -2.824 -5.240 -1.119 1.00 42.33 N ATOM 880 CA GLU A 62 -1.412 -5.291 -1.519 1.00 65.34 C ATOM 881 C GLU A 62 -0.805 -3.874 -1.609 1.00 23.40 C ATOM 882 O GLU A 62 -1.531 -2.883 -1.734 1.00 20.34 O ATOM 883 CB GLU A 62 -1.299 -6.032 -2.865 1.00 32.23 C ATOM 884 CG GLU A 62 -2.007 -5.333 -4.024 1.00 13.41 C ATOM 885 CD GLU A 62 -2.121 -6.209 -5.263 1.00 61.24 C ATOM 886 OE1 GLU A 62 -1.101 -6.413 -5.955 1.00 70.10 O ATOM 887 OE2 GLU A 62 -3.235 -6.700 -5.550 1.00 63.43 O ATOM 0 H GLU A 62 -3.458 -4.969 -1.870 1.00 42.33 H new ATOM 0 HA GLU A 62 -0.844 -5.832 -0.762 1.00 65.34 H new ATOM 0 HB2 GLU A 62 -0.245 -6.149 -3.115 1.00 32.23 H new ATOM 0 HB3 GLU A 62 -1.713 -7.034 -2.752 1.00 32.23 H new ATOM 0 HG2 GLU A 62 -3.005 -5.032 -3.705 1.00 13.41 H new ATOM 0 HG3 GLU A 62 -1.465 -4.422 -4.278 1.00 13.41 H new ATOM 894 N PRO A 63 0.538 -3.746 -1.526 1.00 1.12 N ATOM 895 CA PRO A 63 1.214 -2.439 -1.554 1.00 55.12 C ATOM 896 C PRO A 63 1.244 -1.795 -2.950 1.00 31.43 C ATOM 897 O PRO A 63 1.544 -2.452 -3.950 1.00 31.12 O ATOM 898 CB PRO A 63 2.651 -2.755 -1.081 1.00 61.24 C ATOM 899 CG PRO A 63 2.631 -4.185 -0.639 1.00 42.11 C ATOM 900 CD PRO A 63 1.506 -4.841 -1.391 1.00 34.43 C ATOM 0 HA PRO A 63 0.689 -1.717 -0.929 1.00 55.12 H new ATOM 0 HB2 PRO A 63 3.370 -2.605 -1.887 1.00 61.24 H new ATOM 0 HB3 PRO A 63 2.947 -2.097 -0.264 1.00 61.24 H new ATOM 0 HG2 PRO A 63 3.581 -4.673 -0.856 1.00 42.11 H new ATOM 0 HG3 PRO A 63 2.474 -4.258 0.437 1.00 42.11 H new ATOM 0 HD2 PRO A 63 1.831 -5.218 -2.361 1.00 34.43 H new ATOM 0 HD3 PRO A 63 1.090 -5.686 -0.843 1.00 34.43 H new ATOM 908 N ASP A 64 0.938 -0.505 -3.007 1.00 24.24 N ATOM 909 CA ASP A 64 1.057 0.279 -4.239 1.00 32.13 C ATOM 910 C ASP A 64 2.333 1.137 -4.183 1.00 41.30 C ATOM 911 O ASP A 64 2.603 1.778 -3.162 1.00 32.04 O ATOM 912 CB ASP A 64 -0.186 1.168 -4.402 1.00 52.43 C ATOM 913 CG ASP A 64 -0.175 1.979 -5.688 1.00 21.30 C ATOM 914 OD1 ASP A 64 -0.526 1.425 -6.752 1.00 54.22 O ATOM 915 OD2 ASP A 64 0.177 3.176 -5.644 1.00 22.11 O ATOM 0 H ASP A 64 0.601 0.030 -2.206 1.00 24.24 H new ATOM 0 HA ASP A 64 1.125 -0.390 -5.097 1.00 32.13 H new ATOM 0 HB2 ASP A 64 -1.078 0.542 -4.382 1.00 52.43 H new ATOM 0 HB3 ASP A 64 -0.254 1.847 -3.552 1.00 52.43 H new ATOM 920 N ASP A 65 3.120 1.153 -5.260 1.00 73.31 N ATOM 921 CA ASP A 65 4.368 1.925 -5.273 1.00 5.25 C ATOM 922 C ASP A 65 4.097 3.405 -5.575 1.00 42.44 C ATOM 923 O ASP A 65 3.735 3.777 -6.693 1.00 4.01 O ATOM 924 CB ASP A 65 5.365 1.341 -6.282 1.00 55.11 C ATOM 925 CG ASP A 65 5.925 0.002 -5.829 1.00 40.32 C ATOM 926 OD1 ASP A 65 6.689 -0.019 -4.842 1.00 22.45 O ATOM 927 OD2 ASP A 65 5.624 -1.033 -6.458 1.00 11.43 O ATOM 0 H ASP A 65 2.922 0.649 -6.124 1.00 73.31 H new ATOM 0 HA ASP A 65 4.811 1.857 -4.279 1.00 5.25 H new ATOM 0 HB2 ASP A 65 4.873 1.219 -7.247 1.00 55.11 H new ATOM 0 HB3 ASP A 65 6.185 2.044 -6.429 1.00 55.11 H new ATOM 932 N GLN A 66 4.292 4.244 -4.563 1.00 73.11 N ATOM 933 CA GLN A 66 4.000 5.673 -4.666 1.00 1.10 C ATOM 934 C GLN A 66 5.241 6.482 -5.080 1.00 43.34 C ATOM 935 O GLN A 66 6.114 6.779 -4.260 1.00 4.54 O ATOM 936 CB GLN A 66 3.437 6.182 -3.324 1.00 75.32 C ATOM 937 CG GLN A 66 4.313 5.841 -2.121 1.00 65.04 C ATOM 938 CD GLN A 66 3.670 6.172 -0.784 1.00 4.20 C ATOM 939 OE1 GLN A 66 3.907 5.496 0.207 1.00 73.02 O ATOM 940 NE2 GLN A 66 2.866 7.220 -0.738 1.00 0.12 N ATOM 0 H GLN A 66 4.654 3.957 -3.654 1.00 73.11 H new ATOM 0 HA GLN A 66 3.254 5.814 -5.448 1.00 1.10 H new ATOM 0 HB2 GLN A 66 3.315 7.264 -3.378 1.00 75.32 H new ATOM 0 HB3 GLN A 66 2.445 5.757 -3.172 1.00 75.32 H new ATOM 0 HG2 GLN A 66 4.552 4.778 -2.146 1.00 65.04 H new ATOM 0 HG3 GLN A 66 5.256 6.381 -2.204 1.00 65.04 H new ATOM 0 HE21 GLN A 66 2.688 7.764 -1.582 1.00 0.12 H new ATOM 0 HE22 GLN A 66 2.423 7.485 0.142 1.00 0.12 H new ATOM 949 N ASP A 67 5.328 6.819 -6.365 1.00 51.15 N ATOM 950 CA ASP A 67 6.391 7.694 -6.866 1.00 41.43 C ATOM 951 C ASP A 67 6.115 9.156 -6.479 1.00 43.12 C ATOM 952 O ASP A 67 5.895 10.015 -7.334 1.00 64.54 O ATOM 953 CB ASP A 67 6.516 7.557 -8.389 1.00 44.21 C ATOM 954 CG ASP A 67 6.906 6.151 -8.811 1.00 71.53 C ATOM 955 OD1 ASP A 67 8.120 5.869 -8.899 1.00 3.25 O ATOM 956 OD2 ASP A 67 6.006 5.329 -9.076 1.00 21.43 O ATOM 0 H ASP A 67 4.675 6.500 -7.081 1.00 51.15 H new ATOM 0 HA ASP A 67 7.333 7.391 -6.409 1.00 41.43 H new ATOM 0 HB2 ASP A 67 5.567 7.824 -8.855 1.00 44.21 H new ATOM 0 HB3 ASP A 67 7.261 8.264 -8.755 1.00 44.21 H new ATOM 961 N SER A 68 6.107 9.428 -5.176 1.00 45.10 N ATOM 962 CA SER A 68 5.826 10.775 -4.671 1.00 41.33 C ATOM 963 C SER A 68 7.006 11.719 -4.932 1.00 44.12 C ATOM 964 O SER A 68 7.872 11.903 -4.076 1.00 52.03 O ATOM 965 CB SER A 68 5.509 10.742 -3.167 1.00 5.35 C ATOM 966 OG SER A 68 4.441 9.851 -2.877 1.00 1.32 O ATOM 0 H SER A 68 6.291 8.736 -4.449 1.00 45.10 H new ATOM 0 HA SER A 68 4.954 11.150 -5.206 1.00 41.33 H new ATOM 0 HB2 SER A 68 6.398 10.438 -2.614 1.00 5.35 H new ATOM 0 HB3 SER A 68 5.250 11.745 -2.827 1.00 5.35 H new ATOM 0 HG SER A 68 4.266 9.853 -1.913 1.00 1.32 H new ATOM 972 N CYS A 69 7.057 12.283 -6.137 1.00 72.31 N ATOM 973 CA CYS A 69 8.114 13.236 -6.509 1.00 52.20 C ATOM 974 C CYS A 69 7.867 14.617 -5.887 1.00 42.12 C ATOM 975 O CYS A 69 8.786 15.427 -5.764 1.00 41.24 O ATOM 976 CB CYS A 69 8.209 13.357 -8.034 1.00 75.01 C ATOM 977 SG CYS A 69 6.641 13.823 -8.841 1.00 12.12 S ATOM 0 H CYS A 69 6.380 12.100 -6.877 1.00 72.31 H new ATOM 0 HA CYS A 69 9.058 12.854 -6.120 1.00 52.20 H new ATOM 0 HB2 CYS A 69 8.968 14.099 -8.283 1.00 75.01 H new ATOM 0 HB3 CYS A 69 8.547 12.405 -8.443 1.00 75.01 H new ATOM 982 N VAL A 70 6.621 14.881 -5.502 1.00 4.11 N ATOM 983 CA VAL A 70 6.261 16.144 -4.848 1.00 3.31 C ATOM 984 C VAL A 70 6.294 16.006 -3.313 1.00 34.33 C ATOM 985 O VAL A 70 5.754 15.050 -2.753 1.00 54.20 O ATOM 986 CB VAL A 70 4.851 16.619 -5.291 1.00 75.31 C ATOM 987 CG1 VAL A 70 4.498 17.964 -4.652 1.00 22.50 C ATOM 988 CG2 VAL A 70 4.766 16.699 -6.816 1.00 45.04 C ATOM 0 H VAL A 70 5.840 14.238 -5.630 1.00 4.11 H new ATOM 0 HA VAL A 70 6.999 16.886 -5.153 1.00 3.31 H new ATOM 0 HB VAL A 70 4.122 15.886 -4.946 1.00 75.31 H new ATOM 0 HG11 VAL A 70 3.505 18.273 -4.979 1.00 22.50 H new ATOM 0 HG12 VAL A 70 4.508 17.865 -3.567 1.00 22.50 H new ATOM 0 HG13 VAL A 70 5.229 18.714 -4.954 1.00 22.50 H new ATOM 0 HG21 VAL A 70 3.771 17.034 -7.108 1.00 45.04 H new ATOM 0 HG22 VAL A 70 5.509 17.406 -7.185 1.00 45.04 H new ATOM 0 HG23 VAL A 70 4.958 15.715 -7.243 1.00 45.04 H new ATOM 998 N ASP A 71 6.948 16.956 -2.646 1.00 54.13 N ATOM 999 CA ASP A 71 7.020 16.979 -1.177 1.00 44.33 C ATOM 1000 C ASP A 71 6.181 18.131 -0.590 1.00 63.23 C ATOM 1001 O ASP A 71 5.113 17.861 0.002 1.00 37.67 O ATOM 1002 CB ASP A 71 8.484 17.100 -0.724 1.00 44.43 C ATOM 1003 CG ASP A 71 8.627 17.186 0.790 1.00 43.44 C ATOM 1004 OD1 ASP A 71 8.431 16.159 1.473 1.00 4.15 O ATOM 1005 OD2 ASP A 71 8.943 18.282 1.304 1.00 54.44 O ATOM 1006 OXT ASP A 71 6.588 19.306 -0.730 1.00 37.67 O ATOM 0 H ASP A 71 7.440 17.726 -3.099 1.00 54.13 H new ATOM 0 HA ASP A 71 6.605 16.043 -0.804 1.00 44.33 H new ATOM 0 HB2 ASP A 71 9.045 16.240 -1.089 1.00 44.43 H new ATOM 0 HB3 ASP A 71 8.928 17.986 -1.177 1.00 44.43 H new TER 1011 ASP A 71