USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 489 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 19 HIS :FLIP no HE2:sc= -1.01 F(o=-1.2,f=-0.34) USER MOD Set 1.2: A 49 LYS NZ :NH3+ 153:sc= 0.662 (180deg=0) USER MOD Single : A 1 VAL N :NH3+ 167:sc= -0.105 (180deg=-0.492) USER MOD Single : A 5 SER OG : rot 180:sc= -0.0098 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -1.61 K(o=-1.6,f=-7.7!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.123 X(o=-0.12,f=-0.62) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -112:sc= -1.05 (180deg=-3.61!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0.973 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 GLN :FLIP amide:sc= 0.12 F(o=-0.49,f=0.12) USER MOD Single : A 44 ASN : amide:sc= -1.96 K(o=-2,f=-2.7!) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -8.48! C(o=-8.5!,f=-8.7!) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 112:sc= 0.359 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -1.911 -4.899 4.665 1.00 51.51 N ATOM 2 CA VAL A 1 -2.664 -4.141 5.657 1.00 55.32 C ATOM 3 C VAL A 1 -3.899 -4.910 6.114 1.00 2.45 C ATOM 4 O VAL A 1 -4.419 -5.774 5.409 1.00 31.21 O ATOM 5 CB VAL A 1 -3.102 -2.772 5.103 1.00 0.54 C ATOM 6 CG1 VAL A 1 -1.932 -1.800 5.096 1.00 1.43 C ATOM 7 CG2 VAL A 1 -3.688 -2.924 3.708 1.00 44.13 C ATOM 0 H1 VAL A 1 -1.211 -4.278 4.212 1.00 51.51 H new ATOM 0 H2 VAL A 1 -1.422 -5.690 5.130 1.00 51.51 H new ATOM 0 H3 VAL A 1 -2.562 -5.270 3.944 1.00 51.51 H new ATOM 0 HA VAL A 1 -2.000 -3.985 6.508 1.00 55.32 H new ATOM 0 HB VAL A 1 -3.876 -2.367 5.755 1.00 0.54 H new ATOM 0 HG11 VAL A 1 -2.260 -0.838 4.701 1.00 1.43 H new ATOM 0 HG12 VAL A 1 -1.563 -1.668 6.113 1.00 1.43 H new ATOM 0 HG13 VAL A 1 -1.134 -2.196 4.469 1.00 1.43 H new ATOM 0 HG21 VAL A 1 -3.992 -1.947 3.333 1.00 44.13 H new ATOM 0 HG22 VAL A 1 -2.938 -3.351 3.043 1.00 44.13 H new ATOM 0 HG23 VAL A 1 -4.555 -3.583 3.747 1.00 44.13 H new ATOM 17 N PRO A 2 -4.381 -4.589 7.324 1.00 2.33 N ATOM 18 CA PRO A 2 -5.561 -5.237 7.904 1.00 51.14 C ATOM 19 C PRO A 2 -6.847 -4.852 7.181 1.00 54.12 C ATOM 20 O PRO A 2 -7.170 -3.671 7.054 1.00 15.21 O ATOM 21 CB PRO A 2 -5.581 -4.717 9.343 1.00 24.12 C ATOM 22 CG PRO A 2 -4.861 -3.414 9.285 1.00 0.02 C ATOM 23 CD PRO A 2 -3.811 -3.568 8.220 1.00 51.23 C ATOM 0 HA PRO A 2 -5.507 -6.323 7.830 1.00 51.14 H new ATOM 0 HB2 PRO A 2 -6.602 -4.590 9.704 1.00 24.12 H new ATOM 0 HB3 PRO A 2 -5.087 -5.412 10.022 1.00 24.12 H new ATOM 0 HG2 PRO A 2 -5.545 -2.601 9.044 1.00 0.02 H new ATOM 0 HG3 PRO A 2 -4.409 -3.175 10.247 1.00 0.02 H new ATOM 0 HD2 PRO A 2 -3.630 -2.630 7.696 1.00 51.23 H new ATOM 0 HD3 PRO A 2 -2.857 -3.889 8.639 1.00 51.23 H new ATOM 31 N VAL A 3 -7.579 -5.856 6.708 1.00 22.43 N ATOM 32 CA VAL A 3 -8.831 -5.623 5.999 1.00 12.33 C ATOM 33 C VAL A 3 -9.827 -6.748 6.257 1.00 22.11 C ATOM 34 O VAL A 3 -9.521 -7.714 6.955 1.00 40.00 O ATOM 35 CB VAL A 3 -8.601 -5.493 4.482 1.00 53.01 C ATOM 36 CG1 VAL A 3 -8.259 -4.057 4.114 1.00 35.13 C ATOM 37 CG2 VAL A 3 -7.505 -6.444 4.026 1.00 20.13 C ATOM 0 H VAL A 3 -7.326 -6.839 6.803 1.00 22.43 H new ATOM 0 HA VAL A 3 -9.240 -4.686 6.378 1.00 12.33 H new ATOM 0 HB VAL A 3 -9.523 -5.764 3.968 1.00 53.01 H new ATOM 0 HG11 VAL A 3 -8.100 -3.985 3.038 1.00 35.13 H new ATOM 0 HG12 VAL A 3 -9.080 -3.402 4.404 1.00 35.13 H new ATOM 0 HG13 VAL A 3 -7.351 -3.754 4.636 1.00 35.13 H new ATOM 0 HG21 VAL A 3 -7.356 -6.339 2.951 1.00 20.13 H new ATOM 0 HG22 VAL A 3 -6.577 -6.206 4.546 1.00 20.13 H new ATOM 0 HG23 VAL A 3 -7.796 -7.470 4.253 1.00 20.13 H new ATOM 47 N GLY A 4 -11.021 -6.616 5.688 1.00 72.43 N ATOM 48 CA GLY A 4 -12.044 -7.630 5.867 1.00 13.22 C ATOM 49 C GLY A 4 -13.309 -7.073 6.489 1.00 14.42 C ATOM 50 O GLY A 4 -13.746 -7.534 7.544 1.00 42.32 O ATOM 0 H GLY A 4 -11.298 -5.825 5.106 1.00 72.43 H new ATOM 0 HA2 GLY A 4 -12.283 -8.075 4.901 1.00 13.22 H new ATOM 0 HA3 GLY A 4 -11.654 -8.428 6.498 1.00 13.22 H new ATOM 54 N SER A 5 -13.899 -6.077 5.836 1.00 52.41 N ATOM 55 CA SER A 5 -15.119 -5.452 6.334 1.00 1.24 C ATOM 56 C SER A 5 -14.911 -4.900 7.741 1.00 4.33 C ATOM 57 O SER A 5 -15.864 -4.732 8.502 1.00 71.22 O ATOM 58 CB SER A 5 -16.270 -6.460 6.335 1.00 2.30 C ATOM 59 OG SER A 5 -16.102 -7.427 5.313 1.00 43.53 O ATOM 0 H SER A 5 -13.552 -5.685 4.961 1.00 52.41 H new ATOM 0 HA SER A 5 -15.371 -4.624 5.671 1.00 1.24 H new ATOM 0 HB2 SER A 5 -16.322 -6.956 7.304 1.00 2.30 H new ATOM 0 HB3 SER A 5 -17.216 -5.937 6.193 1.00 2.30 H new ATOM 0 HG SER A 5 -16.849 -8.060 5.336 1.00 43.53 H new ATOM 65 N ASP A 6 -13.657 -4.619 8.080 1.00 11.01 N ATOM 66 CA ASP A 6 -13.322 -4.085 9.395 1.00 42.41 C ATOM 67 C ASP A 6 -12.812 -2.651 9.285 1.00 65.21 C ATOM 68 O ASP A 6 -13.153 -1.795 10.101 1.00 2.04 O ATOM 69 CB ASP A 6 -12.269 -4.963 10.073 1.00 74.22 C ATOM 70 CG ASP A 6 -12.713 -5.448 11.439 1.00 3.22 C ATOM 71 OD1 ASP A 6 -13.826 -6.005 11.539 1.00 71.10 O ATOM 72 OD2 ASP A 6 -11.946 -5.271 12.409 1.00 40.34 O ATOM 0 H ASP A 6 -12.856 -4.752 7.462 1.00 11.01 H new ATOM 0 HA ASP A 6 -14.228 -4.084 10.001 1.00 42.41 H new ATOM 0 HB2 ASP A 6 -12.053 -5.822 9.438 1.00 74.22 H new ATOM 0 HB3 ASP A 6 -11.341 -4.400 10.174 1.00 74.22 H new ATOM 77 N CYS A 7 -11.991 -2.397 8.271 1.00 53.21 N ATOM 78 CA CYS A 7 -11.432 -1.068 8.054 1.00 21.10 C ATOM 79 C CYS A 7 -10.938 -0.914 6.619 1.00 42.45 C ATOM 80 O CYS A 7 -10.457 -1.870 6.011 1.00 4.35 O ATOM 81 CB CYS A 7 -10.283 -0.810 9.031 1.00 52.20 C ATOM 82 SG CYS A 7 -9.661 0.902 9.011 1.00 11.32 S ATOM 0 H CYS A 7 -11.698 -3.094 7.587 1.00 53.21 H new ATOM 0 HA CYS A 7 -12.220 -0.336 8.229 1.00 21.10 H new ATOM 0 HB2 CYS A 7 -10.617 -1.052 10.040 1.00 52.20 H new ATOM 0 HB3 CYS A 7 -9.461 -1.487 8.796 1.00 52.20 H new ATOM 87 N GLU A 8 -11.061 0.297 6.083 1.00 4.13 N ATOM 88 CA GLU A 8 -10.627 0.576 4.719 1.00 1.13 C ATOM 89 C GLU A 8 -9.659 1.755 4.687 1.00 42.23 C ATOM 90 O GLU A 8 -9.856 2.772 5.353 1.00 74.25 O ATOM 91 CB GLU A 8 -11.834 0.869 3.826 1.00 35.43 C ATOM 92 CG GLU A 8 -12.841 1.817 4.455 1.00 10.33 C ATOM 93 CD GLU A 8 -14.057 2.043 3.578 1.00 41.41 C ATOM 94 OE1 GLU A 8 -13.922 1.948 2.340 1.00 11.32 O ATOM 95 OE2 GLU A 8 -15.144 2.315 4.130 1.00 42.30 O ATOM 0 H GLU A 8 -11.457 1.099 6.572 1.00 4.13 H new ATOM 0 HA GLU A 8 -10.111 -0.307 4.341 1.00 1.13 H new ATOM 0 HB2 GLU A 8 -11.485 1.295 2.886 1.00 35.43 H new ATOM 0 HB3 GLU A 8 -12.333 -0.070 3.585 1.00 35.43 H new ATOM 0 HG2 GLU A 8 -13.161 1.415 5.416 1.00 10.33 H new ATOM 0 HG3 GLU A 8 -12.358 2.774 4.654 1.00 10.33 H new ATOM 102 N PRO A 9 -8.586 1.617 3.894 1.00 42.42 N ATOM 103 CA PRO A 9 -7.565 2.660 3.755 1.00 51.53 C ATOM 104 C PRO A 9 -8.084 3.883 3.005 1.00 21.12 C ATOM 105 O PRO A 9 -8.236 3.857 1.784 1.00 45.24 O ATOM 106 CB PRO A 9 -6.460 1.970 2.952 1.00 42.23 C ATOM 107 CG PRO A 9 -7.158 0.896 2.192 1.00 30.40 C ATOM 108 CD PRO A 9 -8.286 0.433 3.072 1.00 75.03 C ATOM 0 HA PRO A 9 -7.235 3.039 4.722 1.00 51.53 H new ATOM 0 HB2 PRO A 9 -5.962 2.670 2.281 1.00 42.23 H new ATOM 0 HB3 PRO A 9 -5.693 1.557 3.608 1.00 42.23 H new ATOM 0 HG2 PRO A 9 -7.534 1.272 1.241 1.00 30.40 H new ATOM 0 HG3 PRO A 9 -6.479 0.075 1.964 1.00 30.40 H new ATOM 0 HD2 PRO A 9 -9.151 0.121 2.486 1.00 75.03 H new ATOM 0 HD3 PRO A 9 -7.993 -0.419 3.686 1.00 75.03 H new ATOM 116 N LYS A 10 -8.355 4.953 3.744 1.00 5.42 N ATOM 117 CA LYS A 10 -8.855 6.187 3.150 1.00 1.31 C ATOM 118 C LYS A 10 -8.243 7.407 3.832 1.00 30.21 C ATOM 119 O LYS A 10 -8.695 8.535 3.631 1.00 5.12 O ATOM 120 CB LYS A 10 -10.381 6.245 3.252 1.00 22.33 C ATOM 121 CG LYS A 10 -11.087 5.214 2.389 1.00 33.20 C ATOM 122 CD LYS A 10 -12.508 5.641 2.061 1.00 71.12 C ATOM 123 CE LYS A 10 -13.372 5.711 3.311 1.00 42.22 C ATOM 124 NZ LYS A 10 -13.702 7.116 3.679 1.00 60.14 N ATOM 0 H LYS A 10 -8.237 4.991 4.756 1.00 5.42 H new ATOM 0 HA LYS A 10 -8.566 6.197 2.099 1.00 1.31 H new ATOM 0 HB2 LYS A 10 -10.673 6.098 4.292 1.00 22.33 H new ATOM 0 HB3 LYS A 10 -10.719 7.241 2.964 1.00 22.33 H new ATOM 0 HG2 LYS A 10 -10.528 5.067 1.465 1.00 33.20 H new ATOM 0 HG3 LYS A 10 -11.105 4.255 2.907 1.00 33.20 H new ATOM 0 HD2 LYS A 10 -12.493 6.616 1.573 1.00 71.12 H new ATOM 0 HD3 LYS A 10 -12.946 4.937 1.353 1.00 71.12 H new ATOM 0 HE2 LYS A 10 -14.294 5.152 3.147 1.00 42.22 H new ATOM 0 HE3 LYS A 10 -12.851 5.231 4.140 1.00 42.22 H new ATOM 0 HZ1 LYS A 10 -14.292 7.121 4.536 1.00 60.14 H new ATOM 0 HZ2 LYS A 10 -12.824 7.643 3.860 1.00 60.14 H new ATOM 0 HZ3 LYS A 10 -14.221 7.566 2.899 1.00 60.14 H new ATOM 138 N LEU A 11 -7.213 7.173 4.638 1.00 41.53 N ATOM 139 CA LEU A 11 -6.537 8.254 5.349 1.00 75.34 C ATOM 140 C LEU A 11 -5.415 7.710 6.226 1.00 23.41 C ATOM 141 O LEU A 11 -5.633 7.362 7.387 1.00 4.12 O ATOM 142 CB LEU A 11 -7.538 9.031 6.205 1.00 14.20 C ATOM 143 CG LEU A 11 -7.914 10.425 5.700 1.00 70.31 C ATOM 144 CD1 LEU A 11 -9.340 10.771 6.100 1.00 4.32 C ATOM 145 CD2 LEU A 11 -6.940 11.466 6.233 1.00 73.50 C ATOM 0 H LEU A 11 -6.828 6.245 4.816 1.00 41.53 H new ATOM 0 HA LEU A 11 -6.102 8.926 4.610 1.00 75.34 H new ATOM 0 HB2 LEU A 11 -8.449 8.439 6.290 1.00 14.20 H new ATOM 0 HB3 LEU A 11 -7.127 9.129 7.210 1.00 14.20 H new ATOM 0 HG LEU A 11 -7.854 10.425 4.612 1.00 70.31 H new ATOM 0 HD11 LEU A 11 -9.590 11.766 5.732 1.00 4.32 H new ATOM 0 HD12 LEU A 11 -10.026 10.042 5.669 1.00 4.32 H new ATOM 0 HD13 LEU A 11 -9.428 10.753 7.186 1.00 4.32 H new ATOM 0 HD21 LEU A 11 -7.223 12.452 5.864 1.00 73.50 H new ATOM 0 HD22 LEU A 11 -6.967 11.465 7.323 1.00 73.50 H new ATOM 0 HD23 LEU A 11 -5.932 11.227 5.895 1.00 73.50 H new ATOM 157 N CYS A 12 -4.212 7.640 5.664 1.00 15.44 N ATOM 158 CA CYS A 12 -3.054 7.141 6.395 1.00 31.21 C ATOM 159 C CYS A 12 -1.757 7.557 5.708 1.00 63.31 C ATOM 160 O CYS A 12 -1.770 8.070 4.589 1.00 50.34 O ATOM 161 CB CYS A 12 -3.117 5.616 6.511 1.00 3.51 C ATOM 162 SG CYS A 12 -2.856 4.740 4.936 1.00 72.43 S ATOM 0 H CYS A 12 -4.015 7.923 4.704 1.00 15.44 H new ATOM 0 HA CYS A 12 -3.071 7.576 7.394 1.00 31.21 H new ATOM 0 HB2 CYS A 12 -2.365 5.285 7.227 1.00 3.51 H new ATOM 0 HB3 CYS A 12 -4.089 5.333 6.915 1.00 3.51 H new ATOM 167 N THR A 13 -0.636 7.331 6.386 1.00 45.11 N ATOM 168 CA THR A 13 0.670 7.683 5.842 1.00 23.55 C ATOM 169 C THR A 13 1.605 6.479 5.836 1.00 24.35 C ATOM 170 O THR A 13 1.581 5.657 6.752 1.00 14.34 O ATOM 171 CB THR A 13 1.325 8.823 6.645 1.00 34.45 C ATOM 172 OG1 THR A 13 0.537 9.121 7.803 1.00 12.14 O ATOM 173 CG2 THR A 13 1.472 10.072 5.790 1.00 34.10 C ATOM 0 H THR A 13 -0.606 6.906 7.313 1.00 45.11 H new ATOM 0 HA THR A 13 0.506 8.018 4.818 1.00 23.55 H new ATOM 0 HB THR A 13 2.317 8.496 6.955 1.00 34.45 H new ATOM 0 HG1 THR A 13 0.961 9.845 8.309 1.00 12.14 H new ATOM 0 HG21 THR A 13 1.937 10.863 6.378 1.00 34.10 H new ATOM 0 HG22 THR A 13 2.096 9.849 4.925 1.00 34.10 H new ATOM 0 HG23 THR A 13 0.489 10.400 5.453 1.00 34.10 H new ATOM 181 N MET A 14 2.430 6.381 4.799 1.00 71.13 N ATOM 182 CA MET A 14 3.375 5.277 4.675 1.00 1.35 C ATOM 183 C MET A 14 4.534 5.442 5.654 1.00 51.24 C ATOM 184 O MET A 14 4.928 6.562 5.981 1.00 71.24 O ATOM 185 CB MET A 14 3.909 5.192 3.244 1.00 13.12 C ATOM 186 CG MET A 14 4.848 6.330 2.877 1.00 32.40 C ATOM 187 SD MET A 14 5.601 6.112 1.253 1.00 22.35 S ATOM 188 CE MET A 14 4.951 7.537 0.385 1.00 63.34 C ATOM 0 H MET A 14 2.463 7.053 4.032 1.00 71.13 H new ATOM 0 HA MET A 14 2.849 4.353 4.914 1.00 1.35 H new ATOM 0 HB2 MET A 14 4.432 4.244 3.116 1.00 13.12 H new ATOM 0 HB3 MET A 14 3.068 5.188 2.551 1.00 13.12 H new ATOM 0 HG2 MET A 14 4.297 7.270 2.895 1.00 32.40 H new ATOM 0 HG3 MET A 14 5.633 6.406 3.630 1.00 32.40 H new ATOM 0 HE1 MET A 14 5.328 7.543 -0.638 1.00 63.34 H new ATOM 0 HE2 MET A 14 3.862 7.489 0.371 1.00 63.34 H new ATOM 0 HE3 MET A 14 5.267 8.448 0.893 1.00 63.34 H new ATOM 198 N ASP A 15 5.075 4.321 6.117 1.00 30.01 N ATOM 199 CA ASP A 15 6.189 4.342 7.058 1.00 63.44 C ATOM 200 C ASP A 15 6.731 2.934 7.290 1.00 52.45 C ATOM 201 O ASP A 15 6.183 1.955 6.781 1.00 0.31 O ATOM 202 CB ASP A 15 5.751 4.959 8.387 1.00 64.52 C ATOM 203 CG ASP A 15 6.454 6.270 8.676 1.00 42.43 C ATOM 204 OD1 ASP A 15 6.823 6.972 7.710 1.00 35.21 O ATOM 205 OD2 ASP A 15 6.635 6.596 9.867 1.00 2.04 O ATOM 0 H ASP A 15 4.761 3.386 5.856 1.00 30.01 H new ATOM 0 HA ASP A 15 6.984 4.952 6.628 1.00 63.44 H new ATOM 0 HB2 ASP A 15 4.674 5.124 8.370 1.00 64.52 H new ATOM 0 HB3 ASP A 15 5.953 4.256 9.195 1.00 64.52 H new ATOM 210 N LEU A 16 7.810 2.841 8.059 1.00 74.30 N ATOM 211 CA LEU A 16 8.427 1.553 8.358 1.00 74.01 C ATOM 212 C LEU A 16 8.237 1.186 9.826 1.00 34.21 C ATOM 213 O LEU A 16 9.198 0.874 10.529 1.00 44.15 O ATOM 214 CB LEU A 16 9.918 1.589 8.018 1.00 34.51 C ATOM 215 CG LEU A 16 10.266 1.637 6.530 1.00 71.40 C ATOM 216 CD1 LEU A 16 11.580 2.370 6.313 1.00 42.32 C ATOM 217 CD2 LEU A 16 10.337 0.230 5.953 1.00 15.21 C ATOM 0 H LEU A 16 8.276 3.641 8.487 1.00 74.30 H new ATOM 0 HA LEU A 16 7.939 0.793 7.747 1.00 74.01 H new ATOM 0 HB2 LEU A 16 10.360 2.460 8.502 1.00 34.51 H new ATOM 0 HB3 LEU A 16 10.391 0.708 8.453 1.00 34.51 H new ATOM 0 HG LEU A 16 9.479 2.182 6.010 1.00 71.40 H new ATOM 0 HD11 LEU A 16 11.812 2.394 5.248 1.00 42.32 H new ATOM 0 HD12 LEU A 16 11.494 3.389 6.689 1.00 42.32 H new ATOM 0 HD13 LEU A 16 12.378 1.853 6.846 1.00 42.32 H new ATOM 0 HD21 LEU A 16 10.586 0.284 4.893 1.00 15.21 H new ATOM 0 HD22 LEU A 16 11.104 -0.340 6.477 1.00 15.21 H new ATOM 0 HD23 LEU A 16 9.372 -0.262 6.075 1.00 15.21 H new ATOM 229 N VAL A 17 6.989 1.223 10.283 1.00 30.15 N ATOM 230 CA VAL A 17 6.672 0.891 11.667 1.00 32.13 C ATOM 231 C VAL A 17 5.922 -0.434 11.757 1.00 45.32 C ATOM 232 O VAL A 17 4.694 -0.477 11.830 1.00 42.11 O ATOM 233 CB VAL A 17 5.824 1.994 12.329 1.00 71.52 C ATOM 234 CG1 VAL A 17 5.512 1.633 13.773 1.00 2.34 C ATOM 235 CG2 VAL A 17 6.537 3.335 12.247 1.00 22.32 C ATOM 0 H VAL A 17 6.181 1.479 9.715 1.00 30.15 H new ATOM 0 HA VAL A 17 7.621 0.805 12.197 1.00 32.13 H new ATOM 0 HB VAL A 17 4.881 2.077 11.789 1.00 71.52 H new ATOM 0 HG11 VAL A 17 4.912 2.424 14.224 1.00 2.34 H new ATOM 0 HG12 VAL A 17 4.957 0.695 13.802 1.00 2.34 H new ATOM 0 HG13 VAL A 17 6.443 1.521 14.329 1.00 2.34 H new ATOM 0 HG21 VAL A 17 5.924 4.103 12.719 1.00 22.32 H new ATOM 0 HG22 VAL A 17 7.496 3.269 12.761 1.00 22.32 H new ATOM 0 HG23 VAL A 17 6.703 3.596 11.202 1.00 22.32 H new ATOM 245 N PRO A 18 6.678 -1.542 11.752 1.00 73.25 N ATOM 246 CA PRO A 18 6.106 -2.890 11.833 1.00 43.34 C ATOM 247 C PRO A 18 5.509 -3.185 13.204 1.00 4.34 C ATOM 248 O PRO A 18 6.230 -3.285 14.198 1.00 43.42 O ATOM 249 CB PRO A 18 7.307 -3.801 11.565 1.00 52.24 C ATOM 250 CG PRO A 18 8.492 -2.996 11.975 1.00 72.44 C ATOM 251 CD PRO A 18 8.148 -1.565 11.667 1.00 74.44 C ATOM 0 HA PRO A 18 5.284 -3.027 11.130 1.00 43.34 H new ATOM 0 HB2 PRO A 18 7.239 -4.725 12.139 1.00 52.24 H new ATOM 0 HB3 PRO A 18 7.364 -4.082 10.513 1.00 52.24 H new ATOM 0 HG2 PRO A 18 8.704 -3.127 13.036 1.00 72.44 H new ATOM 0 HG3 PRO A 18 9.383 -3.309 11.431 1.00 72.44 H new ATOM 0 HD2 PRO A 18 8.603 -0.879 12.382 1.00 74.44 H new ATOM 0 HD3 PRO A 18 8.498 -1.272 10.677 1.00 74.44 H new ATOM 259 N HIS A 19 4.188 -3.324 13.252 1.00 3.15 N ATOM 260 CA HIS A 19 3.495 -3.609 14.504 1.00 54.15 C ATOM 261 C HIS A 19 2.493 -4.745 14.323 1.00 72.24 C ATOM 262 O HIS A 19 2.085 -5.055 13.203 1.00 61.03 O ATOM 263 CB HIS A 19 2.778 -2.357 15.010 1.00 34.13 C ATOM 264 CG HIS A 19 3.580 -1.564 15.995 1.00 25.42 C ATOM 265 ND1 HIS A 19 3.751 -0.228 16.127 1.00 61.23 N flip ATOM 266 CD2 HIS A 19 4.328 -2.145 16.998 1.00 64.14 C flip ATOM 267 CE1 HIS A 19 4.590 -0.028 17.196 1.00 12.52 C flip ATOM 268 NE2 HIS A 19 4.923 -1.201 17.704 1.00 54.12 N flip ATOM 0 H HIS A 19 3.576 -3.244 12.440 1.00 3.15 H new ATOM 0 HA HIS A 19 4.237 -3.916 15.241 1.00 54.15 H new ATOM 0 HB2 HIS A 19 2.531 -1.721 14.160 1.00 34.13 H new ATOM 0 HB3 HIS A 19 1.836 -2.650 15.473 1.00 34.13 H new ATOM 0 HD1 HIS A 19 3.334 0.496 15.541 1.00 61.23 H new ATOM 0 HD2 HIS A 19 4.414 -3.206 17.178 1.00 64.14 H new ATOM 0 HE1 HIS A 19 4.923 0.932 17.562 1.00 12.52 H new ATOM 276 N CYS A 20 2.100 -5.364 15.431 1.00 3.33 N ATOM 277 CA CYS A 20 1.147 -6.466 15.396 1.00 64.51 C ATOM 278 C CYS A 20 -0.253 -5.987 15.766 1.00 33.20 C ATOM 279 O CYS A 20 -0.418 -5.124 16.628 1.00 12.30 O ATOM 280 CB CYS A 20 1.587 -7.578 16.351 1.00 72.45 C ATOM 281 SG CYS A 20 1.037 -9.243 15.856 1.00 62.32 S ATOM 0 H CYS A 20 2.428 -5.120 16.366 1.00 3.33 H new ATOM 0 HA CYS A 20 1.120 -6.858 14.379 1.00 64.51 H new ATOM 0 HB2 CYS A 20 2.675 -7.572 16.422 1.00 72.45 H new ATOM 0 HB3 CYS A 20 1.201 -7.361 17.347 1.00 72.45 H new ATOM 286 N PHE A 21 -1.259 -6.554 15.109 1.00 55.05 N ATOM 287 CA PHE A 21 -2.646 -6.185 15.367 1.00 13.34 C ATOM 288 C PHE A 21 -3.570 -7.388 15.199 1.00 41.41 C ATOM 289 O PHE A 21 -3.205 -8.382 14.570 1.00 22.14 O ATOM 290 CB PHE A 21 -3.080 -5.058 14.427 1.00 34.40 C ATOM 291 CG PHE A 21 -2.694 -5.291 12.994 1.00 31.43 C ATOM 292 CD1 PHE A 21 -3.283 -6.309 12.261 1.00 42.31 C ATOM 293 CD2 PHE A 21 -1.742 -4.493 12.381 1.00 22.13 C ATOM 294 CE1 PHE A 21 -2.930 -6.526 10.942 1.00 1.41 C ATOM 295 CE2 PHE A 21 -1.385 -4.705 11.063 1.00 53.11 C ATOM 296 CZ PHE A 21 -1.979 -5.723 10.343 1.00 71.12 C ATOM 0 H PHE A 21 -1.140 -7.271 14.394 1.00 55.05 H new ATOM 0 HA PHE A 21 -2.717 -5.836 16.397 1.00 13.34 H new ATOM 0 HB2 PHE A 21 -4.162 -4.940 14.489 1.00 34.40 H new ATOM 0 HB3 PHE A 21 -2.637 -4.122 14.767 1.00 34.40 H new ATOM 0 HD1 PHE A 21 -4.026 -6.940 12.725 1.00 42.31 H new ATOM 0 HD2 PHE A 21 -1.273 -3.696 12.939 1.00 22.13 H new ATOM 0 HE1 PHE A 21 -3.397 -7.322 10.381 1.00 1.41 H new ATOM 0 HE2 PHE A 21 -0.642 -4.075 10.596 1.00 53.11 H new ATOM 0 HZ PHE A 21 -1.700 -5.891 9.313 1.00 71.12 H new ATOM 306 N LEU A 22 -4.768 -7.290 15.765 1.00 43.21 N ATOM 307 CA LEU A 22 -5.745 -8.369 15.679 1.00 71.33 C ATOM 308 C LEU A 22 -6.707 -8.142 14.517 1.00 42.31 C ATOM 309 O LEU A 22 -7.332 -7.087 14.413 1.00 23.22 O ATOM 310 CB LEU A 22 -6.527 -8.482 16.989 1.00 51.44 C ATOM 311 CG LEU A 22 -7.290 -9.789 17.205 1.00 23.11 C ATOM 312 CD1 LEU A 22 -6.519 -10.708 18.140 1.00 65.35 C ATOM 313 CD2 LEU A 22 -8.681 -9.510 17.756 1.00 25.41 C ATOM 0 H LEU A 22 -5.086 -6.474 16.288 1.00 43.21 H new ATOM 0 HA LEU A 22 -5.206 -9.300 15.504 1.00 71.33 H new ATOM 0 HB2 LEU A 22 -5.830 -8.350 17.817 1.00 51.44 H new ATOM 0 HB3 LEU A 22 -7.238 -7.657 17.036 1.00 51.44 H new ATOM 0 HG LEU A 22 -7.396 -10.289 16.242 1.00 23.11 H new ATOM 0 HD11 LEU A 22 -7.077 -11.633 18.282 1.00 65.35 H new ATOM 0 HD12 LEU A 22 -5.545 -10.935 17.706 1.00 65.35 H new ATOM 0 HD13 LEU A 22 -6.382 -10.215 19.103 1.00 65.35 H new ATOM 0 HD21 LEU A 22 -9.210 -10.452 17.903 1.00 25.41 H new ATOM 0 HD22 LEU A 22 -8.597 -8.988 18.709 1.00 25.41 H new ATOM 0 HD23 LEU A 22 -9.234 -8.890 17.050 1.00 25.41 H new ATOM 325 N ASN A 23 -6.821 -9.139 13.646 1.00 35.32 N ATOM 326 CA ASN A 23 -7.709 -9.049 12.492 1.00 3.53 C ATOM 327 C ASN A 23 -8.831 -10.078 12.587 1.00 41.24 C ATOM 328 O ASN A 23 -8.605 -11.286 12.525 1.00 72.52 O ATOM 329 CB ASN A 23 -6.919 -9.255 11.198 1.00 32.51 C ATOM 330 CG ASN A 23 -7.091 -8.104 10.226 1.00 62.42 C ATOM 331 OD1 ASN A 23 -6.113 -7.536 9.740 1.00 25.24 O ATOM 332 ND2 ASN A 23 -8.339 -7.755 9.937 1.00 31.12 N ATOM 0 H ASN A 23 -6.310 -10.019 13.717 1.00 35.32 H new ATOM 0 HA ASN A 23 -8.154 -8.054 12.483 1.00 3.53 H new ATOM 0 HB2 ASN A 23 -5.862 -9.371 11.436 1.00 32.51 H new ATOM 0 HB3 ASN A 23 -7.242 -10.181 10.722 1.00 32.51 H new ATOM 0 HD21 ASN A 23 -8.517 -6.988 9.289 1.00 31.12 H new ATOM 0 HD22 ASN A 23 -9.120 -8.254 10.363 1.00 31.12 H new ATOM 339 N PRO A 24 -10.071 -9.589 12.739 1.00 23.15 N ATOM 340 CA PRO A 24 -11.253 -10.449 12.844 1.00 32.14 C ATOM 341 C PRO A 24 -11.584 -11.143 11.528 1.00 64.53 C ATOM 342 O PRO A 24 -12.468 -11.997 11.471 1.00 22.32 O ATOM 343 CB PRO A 24 -12.368 -9.473 13.229 1.00 32.50 C ATOM 344 CG PRO A 24 -11.913 -8.154 12.709 1.00 50.21 C ATOM 345 CD PRO A 24 -10.414 -8.159 12.821 1.00 25.31 C ATOM 0 HA PRO A 24 -11.107 -11.256 13.562 1.00 32.14 H new ATOM 0 HB2 PRO A 24 -13.320 -9.766 12.787 1.00 32.50 H new ATOM 0 HB3 PRO A 24 -12.513 -9.444 14.309 1.00 32.50 H new ATOM 0 HG2 PRO A 24 -12.226 -8.013 11.675 1.00 50.21 H new ATOM 0 HG3 PRO A 24 -12.345 -7.337 13.287 1.00 50.21 H new ATOM 0 HD2 PRO A 24 -9.949 -7.587 12.018 1.00 25.31 H new ATOM 0 HD3 PRO A 24 -10.080 -7.719 13.760 1.00 25.31 H new ATOM 353 N GLU A 25 -10.867 -10.771 10.471 1.00 32.35 N ATOM 354 CA GLU A 25 -11.086 -11.359 9.155 1.00 30.42 C ATOM 355 C GLU A 25 -10.208 -12.592 8.957 1.00 34.03 C ATOM 356 O GLU A 25 -10.660 -13.614 8.441 1.00 75.05 O ATOM 357 CB GLU A 25 -10.796 -10.332 8.059 1.00 75.33 C ATOM 358 CG GLU A 25 -10.915 -10.894 6.652 1.00 61.11 C ATOM 359 CD GLU A 25 -12.294 -11.454 6.361 1.00 1.24 C ATOM 360 OE1 GLU A 25 -13.282 -10.706 6.513 1.00 34.20 O ATOM 361 OE2 GLU A 25 -12.384 -12.640 5.982 1.00 60.31 O ATOM 0 H GLU A 25 -10.131 -10.066 10.501 1.00 32.35 H new ATOM 0 HA GLU A 25 -12.131 -11.664 9.091 1.00 30.42 H new ATOM 0 HB2 GLU A 25 -11.485 -9.494 8.166 1.00 75.33 H new ATOM 0 HB3 GLU A 25 -9.790 -9.937 8.200 1.00 75.33 H new ATOM 0 HG2 GLU A 25 -10.686 -10.109 5.931 1.00 61.11 H new ATOM 0 HG3 GLU A 25 -10.172 -11.679 6.515 1.00 61.11 H new ATOM 368 N LYS A 26 -8.950 -12.488 9.372 1.00 53.14 N ATOM 369 CA LYS A 26 -8.008 -13.593 9.242 1.00 45.54 C ATOM 370 C LYS A 26 -7.426 -13.974 10.599 1.00 34.52 C ATOM 371 O LYS A 26 -7.435 -15.144 10.982 1.00 2.42 O ATOM 372 CB LYS A 26 -6.879 -13.216 8.279 1.00 24.05 C ATOM 373 CG LYS A 26 -6.280 -11.847 8.551 1.00 44.24 C ATOM 374 CD LYS A 26 -5.351 -11.412 7.429 1.00 73.21 C ATOM 375 CE LYS A 26 -4.164 -12.353 7.292 1.00 72.23 C ATOM 376 NZ LYS A 26 -4.237 -13.159 6.042 1.00 61.15 N ATOM 0 H LYS A 26 -8.559 -11.649 9.801 1.00 53.14 H new ATOM 0 HA LYS A 26 -8.547 -14.452 8.843 1.00 45.54 H new ATOM 0 HB2 LYS A 26 -6.092 -13.967 8.343 1.00 24.05 H new ATOM 0 HB3 LYS A 26 -7.260 -13.240 7.258 1.00 24.05 H new ATOM 0 HG2 LYS A 26 -7.080 -11.115 8.667 1.00 44.24 H new ATOM 0 HG3 LYS A 26 -5.730 -11.870 9.492 1.00 44.24 H new ATOM 0 HD2 LYS A 26 -5.903 -11.382 6.489 1.00 73.21 H new ATOM 0 HD3 LYS A 26 -4.994 -10.400 7.622 1.00 73.21 H new ATOM 0 HE2 LYS A 26 -3.240 -11.775 7.298 1.00 72.23 H new ATOM 0 HE3 LYS A 26 -4.128 -13.020 8.153 1.00 72.23 H new ATOM 0 HZ1 LYS A 26 -3.410 -13.788 5.985 1.00 61.15 H new ATOM 0 HZ2 LYS A 26 -5.106 -13.730 6.047 1.00 61.15 H new ATOM 0 HZ3 LYS A 26 -4.245 -12.523 5.219 1.00 61.15 H new ATOM 390 N GLY A 27 -6.923 -12.980 11.324 1.00 52.41 N ATOM 391 CA GLY A 27 -6.347 -13.232 12.631 1.00 24.24 C ATOM 392 C GLY A 27 -5.165 -12.331 12.928 1.00 44.42 C ATOM 393 O GLY A 27 -4.993 -11.292 12.289 1.00 3.35 O ATOM 0 H GLY A 27 -6.904 -12.004 11.029 1.00 52.41 H new ATOM 0 HA2 GLY A 27 -7.111 -13.088 13.395 1.00 24.24 H new ATOM 0 HA3 GLY A 27 -6.030 -14.273 12.690 1.00 24.24 H new ATOM 397 N ILE A 28 -4.349 -12.727 13.899 1.00 13.22 N ATOM 398 CA ILE A 28 -3.178 -11.946 14.279 1.00 72.32 C ATOM 399 C ILE A 28 -2.250 -11.733 13.088 1.00 54.43 C ATOM 400 O ILE A 28 -1.903 -12.678 12.380 1.00 24.23 O ATOM 401 CB ILE A 28 -2.391 -12.628 15.413 1.00 65.41 C ATOM 402 CG1 ILE A 28 -1.060 -11.909 15.643 1.00 22.24 C ATOM 403 CG2 ILE A 28 -2.156 -14.096 15.087 1.00 52.21 C ATOM 404 CD1 ILE A 28 0.103 -12.540 14.910 1.00 20.32 C ATOM 0 H ILE A 28 -4.477 -13.584 14.437 1.00 13.22 H new ATOM 0 HA ILE A 28 -3.542 -10.981 14.630 1.00 72.32 H new ATOM 0 HB ILE A 28 -2.978 -12.569 16.329 1.00 65.41 H new ATOM 0 HG12 ILE A 28 -1.158 -10.871 15.326 1.00 22.24 H new ATOM 0 HG13 ILE A 28 -0.843 -11.897 16.711 1.00 22.24 H new ATOM 0 HG21 ILE A 28 -1.598 -14.564 15.898 1.00 52.21 H new ATOM 0 HG22 ILE A 28 -3.115 -14.600 14.968 1.00 52.21 H new ATOM 0 HG23 ILE A 28 -1.586 -14.176 14.161 1.00 52.21 H new ATOM 0 HD11 ILE A 28 1.013 -11.978 15.119 1.00 20.32 H new ATOM 0 HD12 ILE A 28 0.228 -13.570 15.244 1.00 20.32 H new ATOM 0 HD13 ILE A 28 -0.093 -12.527 13.838 1.00 20.32 H new ATOM 416 N VAL A 29 -1.851 -10.483 12.872 1.00 22.25 N ATOM 417 CA VAL A 29 -0.960 -10.145 11.769 1.00 53.32 C ATOM 418 C VAL A 29 -0.104 -8.930 12.107 1.00 43.45 C ATOM 419 O VAL A 29 -0.566 -7.991 12.756 1.00 72.52 O ATOM 420 CB VAL A 29 -1.750 -9.859 10.478 1.00 71.44 C ATOM 421 CG1 VAL A 29 -0.815 -9.398 9.370 1.00 22.22 C ATOM 422 CG2 VAL A 29 -2.531 -11.092 10.048 1.00 13.01 C ATOM 0 H VAL A 29 -2.131 -9.688 13.447 1.00 22.25 H new ATOM 0 HA VAL A 29 -0.314 -11.008 11.608 1.00 53.32 H new ATOM 0 HB VAL A 29 -2.461 -9.057 10.678 1.00 71.44 H new ATOM 0 HG11 VAL A 29 -1.391 -9.201 8.466 1.00 22.22 H new ATOM 0 HG12 VAL A 29 -0.304 -8.487 9.681 1.00 22.22 H new ATOM 0 HG13 VAL A 29 -0.079 -10.176 9.168 1.00 22.22 H new ATOM 0 HG21 VAL A 29 -3.083 -10.872 9.134 1.00 13.01 H new ATOM 0 HG22 VAL A 29 -1.840 -11.915 9.865 1.00 13.01 H new ATOM 0 HG23 VAL A 29 -3.230 -11.373 10.836 1.00 13.01 H new ATOM 432 N VAL A 30 1.149 -8.953 11.661 1.00 15.10 N ATOM 433 CA VAL A 30 2.071 -7.852 11.914 1.00 34.34 C ATOM 434 C VAL A 30 2.655 -7.314 10.613 1.00 33.11 C ATOM 435 O VAL A 30 3.173 -8.071 9.792 1.00 32.44 O ATOM 436 CB VAL A 30 3.222 -8.287 12.840 1.00 3.22 C ATOM 437 CG1 VAL A 30 4.015 -9.422 12.210 1.00 11.12 C ATOM 438 CG2 VAL A 30 4.127 -7.105 13.156 1.00 53.15 C ATOM 0 H VAL A 30 1.548 -9.722 11.123 1.00 15.10 H new ATOM 0 HA VAL A 30 1.498 -7.065 12.404 1.00 34.34 H new ATOM 0 HB VAL A 30 2.795 -8.649 13.775 1.00 3.22 H new ATOM 0 HG11 VAL A 30 4.824 -9.716 12.879 1.00 11.12 H new ATOM 0 HG12 VAL A 30 3.357 -10.274 12.040 1.00 11.12 H new ATOM 0 HG13 VAL A 30 4.433 -9.090 11.259 1.00 11.12 H new ATOM 0 HG21 VAL A 30 4.935 -7.430 13.811 1.00 53.15 H new ATOM 0 HG22 VAL A 30 4.547 -6.711 12.231 1.00 53.15 H new ATOM 0 HG23 VAL A 30 3.548 -6.326 13.653 1.00 53.15 H new ATOM 448 N VAL A 31 2.568 -6.000 10.431 1.00 61.23 N ATOM 449 CA VAL A 31 3.089 -5.359 9.229 1.00 25.15 C ATOM 450 C VAL A 31 3.538 -3.931 9.519 1.00 32.12 C ATOM 451 O VAL A 31 3.144 -3.337 10.524 1.00 64.04 O ATOM 452 CB VAL A 31 2.039 -5.337 8.104 1.00 75.23 C ATOM 453 CG1 VAL A 31 1.602 -6.751 7.753 1.00 35.43 C ATOM 454 CG2 VAL A 31 0.844 -4.486 8.507 1.00 41.20 C ATOM 0 H VAL A 31 2.142 -5.359 11.100 1.00 61.23 H new ATOM 0 HA VAL A 31 3.947 -5.948 8.903 1.00 25.15 H new ATOM 0 HB VAL A 31 2.491 -4.892 7.218 1.00 75.23 H new ATOM 0 HG11 VAL A 31 0.859 -6.715 6.956 1.00 35.43 H new ATOM 0 HG12 VAL A 31 2.465 -7.326 7.419 1.00 35.43 H new ATOM 0 HG13 VAL A 31 1.167 -7.226 8.632 1.00 35.43 H new ATOM 0 HG21 VAL A 31 0.112 -4.482 7.700 1.00 41.20 H new ATOM 0 HG22 VAL A 31 0.390 -4.900 9.407 1.00 41.20 H new ATOM 0 HG23 VAL A 31 1.174 -3.466 8.703 1.00 41.20 H new ATOM 464 N HIS A 32 4.363 -3.384 8.632 1.00 23.32 N ATOM 465 CA HIS A 32 4.865 -2.024 8.792 1.00 71.01 C ATOM 466 C HIS A 32 4.072 -1.048 7.928 1.00 0.33 C ATOM 467 O HIS A 32 3.562 -1.413 6.870 1.00 12.40 O ATOM 468 CB HIS A 32 6.348 -1.959 8.426 1.00 50.42 C ATOM 469 CG HIS A 32 6.661 -2.550 7.086 1.00 72.21 C ATOM 470 ND1 HIS A 32 6.972 -3.881 6.905 1.00 21.20 N ATOM 471 CD2 HIS A 32 6.707 -1.984 5.857 1.00 24.13 C ATOM 472 CE1 HIS A 32 7.198 -4.108 5.623 1.00 4.04 C ATOM 473 NE2 HIS A 32 7.044 -2.973 4.966 1.00 52.12 N ATOM 0 H HIS A 32 4.698 -3.862 7.795 1.00 23.32 H new ATOM 0 HA HIS A 32 4.744 -1.738 9.837 1.00 71.01 H new ATOM 0 HB2 HIS A 32 6.672 -0.918 8.439 1.00 50.42 H new ATOM 0 HB3 HIS A 32 6.925 -2.482 9.188 1.00 50.42 H new ATOM 0 HD2 HIS A 32 6.515 -0.948 5.621 1.00 24.13 H new ATOM 0 HE1 HIS A 32 7.463 -5.060 5.187 1.00 4.04 H new ATOM 0 HE2 HIS A 32 7.157 -2.851 3.960 1.00 52.12 H new ATOM 481 N GLY A 33 3.972 0.196 8.388 1.00 23.14 N ATOM 482 CA GLY A 33 3.239 1.205 7.646 1.00 24.12 C ATOM 483 C GLY A 33 2.200 1.909 8.496 1.00 73.53 C ATOM 484 O GLY A 33 1.437 1.265 9.216 1.00 44.13 O ATOM 0 H GLY A 33 4.386 0.523 9.261 1.00 23.14 H new ATOM 0 HA2 GLY A 33 3.939 1.941 7.250 1.00 24.12 H new ATOM 0 HA3 GLY A 33 2.749 0.739 6.791 1.00 24.12 H new ATOM 488 N GLY A 34 2.169 3.235 8.413 1.00 4.34 N ATOM 489 CA GLY A 34 1.213 4.005 9.187 1.00 21.13 C ATOM 490 C GLY A 34 -0.220 3.595 8.912 1.00 61.42 C ATOM 491 O GLY A 34 -1.116 3.866 9.712 1.00 71.24 O ATOM 0 H GLY A 34 2.789 3.790 7.823 1.00 4.34 H new ATOM 0 HA2 GLY A 34 1.426 3.881 10.249 1.00 21.13 H new ATOM 0 HA3 GLY A 34 1.335 5.064 8.959 1.00 21.13 H new ATOM 495 N CYS A 35 -0.438 2.940 7.776 1.00 13.12 N ATOM 496 CA CYS A 35 -1.773 2.493 7.395 1.00 4.11 C ATOM 497 C CYS A 35 -2.259 1.381 8.320 1.00 2.24 C ATOM 498 O CYS A 35 -3.382 1.423 8.821 1.00 73.13 O ATOM 499 CB CYS A 35 -1.774 2.003 5.946 1.00 74.31 C ATOM 500 SG CYS A 35 -2.998 2.833 4.882 1.00 61.14 S ATOM 0 H CYS A 35 0.293 2.707 7.103 1.00 13.12 H new ATOM 0 HA CYS A 35 -2.453 3.340 7.486 1.00 4.11 H new ATOM 0 HB2 CYS A 35 -0.781 2.151 5.523 1.00 74.31 H new ATOM 0 HB3 CYS A 35 -1.968 0.930 5.936 1.00 74.31 H new ATOM 505 N ALA A 36 -1.404 0.388 8.543 1.00 1.31 N ATOM 506 CA ALA A 36 -1.745 -0.733 9.409 1.00 23.35 C ATOM 507 C ALA A 36 -1.959 -0.271 10.847 1.00 75.23 C ATOM 508 O ALA A 36 -2.790 -0.823 11.570 1.00 61.52 O ATOM 509 CB ALA A 36 -0.656 -1.795 9.351 1.00 12.23 C ATOM 0 H ALA A 36 -0.470 0.338 8.136 1.00 1.31 H new ATOM 0 HA ALA A 36 -2.679 -1.165 9.051 1.00 23.35 H new ATOM 0 HB1 ALA A 36 -0.924 -2.627 10.003 1.00 12.23 H new ATOM 0 HB2 ALA A 36 -0.553 -2.155 8.327 1.00 12.23 H new ATOM 0 HB3 ALA A 36 0.290 -1.365 9.681 1.00 12.23 H new ATOM 515 N LEU A 37 -1.206 0.744 11.256 1.00 72.33 N ATOM 516 CA LEU A 37 -1.314 1.280 12.608 1.00 3.01 C ATOM 517 C LEU A 37 -2.541 2.176 12.742 1.00 4.25 C ATOM 518 O LEU A 37 -3.311 2.052 13.694 1.00 34.31 O ATOM 519 CB LEU A 37 -0.052 2.066 12.968 1.00 41.21 C ATOM 520 CG LEU A 37 0.203 2.280 14.460 1.00 22.34 C ATOM 521 CD1 LEU A 37 0.296 0.944 15.182 1.00 12.55 C ATOM 522 CD2 LEU A 37 1.472 3.093 14.674 1.00 72.43 C ATOM 0 H LEU A 37 -0.514 1.212 10.671 1.00 72.33 H new ATOM 0 HA LEU A 37 -1.422 0.443 13.297 1.00 3.01 H new ATOM 0 HB2 LEU A 37 0.808 1.548 12.544 1.00 41.21 H new ATOM 0 HB3 LEU A 37 -0.106 3.042 12.486 1.00 41.21 H new ATOM 0 HG LEU A 37 -0.636 2.838 14.876 1.00 22.34 H new ATOM 0 HD11 LEU A 37 0.478 1.116 16.243 1.00 12.55 H new ATOM 0 HD12 LEU A 37 -0.639 0.397 15.058 1.00 12.55 H new ATOM 0 HD13 LEU A 37 1.116 0.360 14.763 1.00 12.55 H new ATOM 0 HD21 LEU A 37 1.637 3.235 15.742 1.00 72.43 H new ATOM 0 HD22 LEU A 37 2.321 2.562 14.243 1.00 72.43 H new ATOM 0 HD23 LEU A 37 1.368 4.064 14.191 1.00 72.43 H new ATOM 534 N SER A 38 -2.716 3.078 11.782 1.00 14.20 N ATOM 535 CA SER A 38 -3.849 3.997 11.794 1.00 60.42 C ATOM 536 C SER A 38 -5.161 3.243 11.598 1.00 52.42 C ATOM 537 O SER A 38 -6.200 3.632 12.132 1.00 11.21 O ATOM 538 CB SER A 38 -3.687 5.054 10.700 1.00 4.13 C ATOM 539 OG SER A 38 -4.927 5.667 10.395 1.00 33.11 O ATOM 0 H SER A 38 -2.088 3.192 10.986 1.00 14.20 H new ATOM 0 HA SER A 38 -3.875 4.491 12.765 1.00 60.42 H new ATOM 0 HB2 SER A 38 -2.974 5.811 11.025 1.00 4.13 H new ATOM 0 HB3 SER A 38 -3.275 4.593 9.802 1.00 4.13 H new ATOM 0 HG SER A 38 -4.796 6.339 9.694 1.00 33.11 H new ATOM 545 N LYS A 39 -5.106 2.162 10.827 1.00 11.42 N ATOM 546 CA LYS A 39 -6.288 1.352 10.560 1.00 71.33 C ATOM 547 C LYS A 39 -6.519 0.341 11.679 1.00 54.14 C ATOM 548 O LYS A 39 -7.654 -0.056 11.945 1.00 11.30 O ATOM 549 CB LYS A 39 -6.140 0.623 9.222 1.00 31.13 C ATOM 550 CG LYS A 39 -6.165 1.549 8.019 1.00 40.22 C ATOM 551 CD LYS A 39 -5.515 0.905 6.806 1.00 50.03 C ATOM 552 CE LYS A 39 -6.466 -0.056 6.109 1.00 64.32 C ATOM 553 NZ LYS A 39 -5.766 -0.886 5.089 1.00 32.22 N ATOM 0 H LYS A 39 -4.255 1.827 10.376 1.00 11.42 H new ATOM 0 HA LYS A 39 -7.150 2.017 10.511 1.00 71.33 H new ATOM 0 HB2 LYS A 39 -5.202 0.067 9.223 1.00 31.13 H new ATOM 0 HB3 LYS A 39 -6.944 -0.107 9.125 1.00 31.13 H new ATOM 0 HG2 LYS A 39 -7.196 1.813 7.783 1.00 40.22 H new ATOM 0 HG3 LYS A 39 -5.646 2.476 8.262 1.00 40.22 H new ATOM 0 HD2 LYS A 39 -5.201 1.679 6.106 1.00 50.03 H new ATOM 0 HD3 LYS A 39 -4.617 0.370 7.114 1.00 50.03 H new ATOM 0 HE2 LYS A 39 -6.932 -0.707 6.849 1.00 64.32 H new ATOM 0 HE3 LYS A 39 -7.267 0.508 5.631 1.00 64.32 H new ATOM 0 HZ1 LYS A 39 -6.093 -0.617 4.139 1.00 32.22 H new ATOM 0 HZ2 LYS A 39 -4.740 -0.730 5.159 1.00 32.22 H new ATOM 0 HZ3 LYS A 39 -5.976 -1.891 5.256 1.00 32.22 H new ATOM 567 N TYR A 40 -5.438 -0.070 12.331 1.00 63.33 N ATOM 568 CA TYR A 40 -5.523 -1.035 13.420 1.00 31.43 C ATOM 569 C TYR A 40 -6.558 -0.601 14.453 1.00 11.54 C ATOM 570 O TYR A 40 -7.356 -1.409 14.929 1.00 3.45 O ATOM 571 CB TYR A 40 -4.158 -1.203 14.089 1.00 3.12 C ATOM 572 CG TYR A 40 -4.208 -1.115 15.598 1.00 44.42 C ATOM 573 CD1 TYR A 40 -4.614 -2.200 16.364 1.00 23.01 C ATOM 574 CD2 TYR A 40 -3.848 0.054 16.257 1.00 4.50 C ATOM 575 CE1 TYR A 40 -4.662 -2.123 17.743 1.00 65.35 C ATOM 576 CE2 TYR A 40 -3.891 0.140 17.635 1.00 21.32 C ATOM 577 CZ TYR A 40 -4.299 -0.952 18.373 1.00 0.44 C ATOM 578 OH TYR A 40 -4.344 -0.872 19.746 1.00 2.44 O ATOM 0 H TYR A 40 -4.492 0.250 12.124 1.00 63.33 H new ATOM 0 HA TYR A 40 -5.834 -1.991 13.000 1.00 31.43 H new ATOM 0 HB2 TYR A 40 -3.739 -2.168 13.803 1.00 3.12 H new ATOM 0 HB3 TYR A 40 -3.481 -0.437 13.711 1.00 3.12 H new ATOM 0 HD1 TYR A 40 -4.897 -3.120 15.874 1.00 23.01 H new ATOM 0 HD2 TYR A 40 -3.529 0.911 15.682 1.00 4.50 H new ATOM 0 HE1 TYR A 40 -4.982 -2.975 18.324 1.00 65.35 H new ATOM 0 HE2 TYR A 40 -3.607 1.056 18.131 1.00 21.32 H new ATOM 0 HH TYR A 40 -4.056 0.020 20.031 1.00 2.44 H new ATOM 588 N LYS A 41 -6.540 0.683 14.796 1.00 44.25 N ATOM 589 CA LYS A 41 -7.476 1.229 15.770 1.00 13.34 C ATOM 590 C LYS A 41 -8.867 1.383 15.162 1.00 45.41 C ATOM 591 O LYS A 41 -9.870 1.396 15.876 1.00 42.42 O ATOM 592 CB LYS A 41 -6.979 2.583 16.283 1.00 54.01 C ATOM 593 CG LYS A 41 -6.596 2.573 17.753 1.00 51.44 C ATOM 594 CD LYS A 41 -5.497 3.580 18.049 1.00 62.32 C ATOM 595 CE LYS A 41 -5.733 4.290 19.373 1.00 60.30 C ATOM 596 NZ LYS A 41 -4.647 5.260 19.684 1.00 63.33 N ATOM 0 H LYS A 41 -5.886 1.365 14.413 1.00 44.25 H new ATOM 0 HA LYS A 41 -7.539 0.532 16.606 1.00 13.34 H new ATOM 0 HB2 LYS A 41 -6.116 2.891 15.693 1.00 54.01 H new ATOM 0 HB3 LYS A 41 -7.757 3.330 16.124 1.00 54.01 H new ATOM 0 HG2 LYS A 41 -7.472 2.800 18.360 1.00 51.44 H new ATOM 0 HG3 LYS A 41 -6.262 1.575 18.036 1.00 51.44 H new ATOM 0 HD2 LYS A 41 -4.533 3.071 18.075 1.00 62.32 H new ATOM 0 HD3 LYS A 41 -5.449 4.314 17.245 1.00 62.32 H new ATOM 0 HE2 LYS A 41 -6.689 4.813 19.339 1.00 60.30 H new ATOM 0 HE3 LYS A 41 -5.802 3.553 20.173 1.00 60.30 H new ATOM 0 HZ1 LYS A 41 -4.845 5.723 20.594 1.00 63.33 H new ATOM 0 HZ2 LYS A 41 -3.738 4.757 19.742 1.00 63.33 H new ATOM 0 HZ3 LYS A 41 -4.598 5.978 18.934 1.00 63.33 H new ATOM 610 N CYS A 42 -8.919 1.499 13.839 1.00 31.52 N ATOM 611 CA CYS A 42 -10.186 1.650 13.134 1.00 0.50 C ATOM 612 C CYS A 42 -10.915 0.314 13.032 1.00 73.03 C ATOM 613 O CYS A 42 -12.100 0.217 13.350 1.00 20.23 O ATOM 614 CB CYS A 42 -9.950 2.223 11.735 1.00 4.42 C ATOM 615 SG CYS A 42 -11.141 1.646 10.484 1.00 31.11 S ATOM 0 H CYS A 42 -8.098 1.491 13.234 1.00 31.52 H new ATOM 0 HA CYS A 42 -10.809 2.341 13.702 1.00 0.50 H new ATOM 0 HB2 CYS A 42 -9.993 3.311 11.788 1.00 4.42 H new ATOM 0 HB3 CYS A 42 -8.943 1.959 11.411 1.00 4.42 H new ATOM 620 N GLN A 43 -10.198 -0.712 12.586 1.00 73.45 N ATOM 621 CA GLN A 43 -10.777 -2.043 12.441 1.00 55.31 C ATOM 622 C GLN A 43 -11.129 -2.634 13.802 1.00 24.40 C ATOM 623 O GLN A 43 -12.199 -3.215 13.980 1.00 44.31 O ATOM 624 CB GLN A 43 -9.807 -2.967 11.705 1.00 64.43 C ATOM 625 CG GLN A 43 -8.370 -2.849 12.187 1.00 62.12 C ATOM 626 CD GLN A 43 -7.798 -4.175 12.647 1.00 24.34 C ATOM 627 OE1 GLN A 43 -8.008 -5.219 11.853 1.00 24.44 O flip ATOM 628 NE2 GLN A 43 -7.174 -4.261 13.705 1.00 3.34 N flip ATOM 0 H GLN A 43 -9.216 -0.648 12.319 1.00 73.45 H new ATOM 0 HA GLN A 43 -11.693 -1.952 11.857 1.00 55.31 H new ATOM 0 HB2 GLN A 43 -10.138 -3.998 11.826 1.00 64.43 H new ATOM 0 HB3 GLN A 43 -9.843 -2.743 10.639 1.00 64.43 H new ATOM 0 HG2 GLN A 43 -7.752 -2.451 11.382 1.00 62.12 H new ATOM 0 HG3 GLN A 43 -8.324 -2.133 13.008 1.00 62.12 H new ATOM 0 HE21 GLN A 43 -7.036 -3.433 14.284 1.00 3.34 H new ATOM 0 HE22 GLN A 43 -6.795 -5.160 14.002 1.00 3.34 H new ATOM 637 N ASN A 44 -10.219 -2.483 14.760 1.00 75.42 N ATOM 638 CA ASN A 44 -10.433 -3.004 16.105 1.00 11.03 C ATOM 639 C ASN A 44 -10.136 -1.937 17.155 1.00 63.32 C ATOM 640 O ASN A 44 -9.112 -1.972 17.839 1.00 75.14 O ATOM 641 CB ASN A 44 -9.552 -4.231 16.346 1.00 61.55 C ATOM 642 CG ASN A 44 -10.303 -5.532 16.136 1.00 63.24 C ATOM 643 OD1 ASN A 44 -10.391 -6.364 17.039 1.00 1.21 O ATOM 644 ND2 ASN A 44 -10.848 -5.714 14.938 1.00 11.24 N ATOM 0 H ASN A 44 -9.328 -2.005 14.629 1.00 75.42 H new ATOM 0 HA ASN A 44 -11.480 -3.294 16.193 1.00 11.03 H new ATOM 0 HB2 ASN A 44 -8.695 -4.197 15.674 1.00 61.55 H new ATOM 0 HB3 ASN A 44 -9.161 -4.200 17.363 1.00 61.55 H new ATOM 0 HD21 ASN A 44 -11.364 -6.570 14.737 1.00 11.24 H new ATOM 0 HD22 ASN A 44 -10.750 -4.997 14.219 1.00 11.24 H new ATOM 651 N PRO A 45 -11.051 -0.966 17.287 1.00 50.21 N ATOM 652 CA PRO A 45 -10.910 0.129 18.252 1.00 60.23 C ATOM 653 C PRO A 45 -11.062 -0.345 19.693 1.00 73.51 C ATOM 654 O PRO A 45 -10.829 0.412 20.633 1.00 11.44 O ATOM 655 CB PRO A 45 -12.050 1.080 17.878 1.00 21.33 C ATOM 656 CG PRO A 45 -13.067 0.212 17.220 1.00 3.33 C ATOM 657 CD PRO A 45 -12.294 -0.861 16.505 1.00 75.50 C ATOM 0 HA PRO A 45 -9.922 0.587 18.207 1.00 60.23 H new ATOM 0 HB2 PRO A 45 -12.460 1.572 18.760 1.00 21.33 H new ATOM 0 HB3 PRO A 45 -11.706 1.866 17.206 1.00 21.33 H new ATOM 0 HG2 PRO A 45 -13.746 -0.220 17.955 1.00 3.33 H new ATOM 0 HG3 PRO A 45 -13.676 0.785 16.522 1.00 3.33 H new ATOM 0 HD2 PRO A 45 -12.839 -1.805 16.488 1.00 75.50 H new ATOM 0 HD3 PRO A 45 -12.095 -0.589 15.468 1.00 75.50 H new ATOM 665 N ASN A 46 -11.455 -1.605 19.858 1.00 2.53 N ATOM 666 CA ASN A 46 -11.638 -2.180 21.186 1.00 52.31 C ATOM 667 C ASN A 46 -10.450 -3.057 21.567 1.00 31.54 C ATOM 668 O ASN A 46 -10.229 -3.345 22.744 1.00 12.13 O ATOM 669 CB ASN A 46 -12.929 -3.000 21.235 1.00 10.33 C ATOM 670 CG ASN A 46 -14.090 -2.291 20.565 1.00 13.25 C ATOM 671 OD1 ASN A 46 -14.699 -1.390 21.144 1.00 71.44 O ATOM 672 ND2 ASN A 46 -14.403 -2.695 19.340 1.00 62.32 N ATOM 0 H ASN A 46 -11.652 -2.246 19.090 1.00 2.53 H new ATOM 0 HA ASN A 46 -11.707 -1.362 21.903 1.00 52.31 H new ATOM 0 HB2 ASN A 46 -12.764 -3.961 20.748 1.00 10.33 H new ATOM 0 HB3 ASN A 46 -13.185 -3.208 22.274 1.00 10.33 H new ATOM 0 HD21 ASN A 46 -15.175 -2.255 18.840 1.00 62.32 H new ATOM 0 HD22 ASN A 46 -13.871 -3.445 18.899 1.00 62.32 H new ATOM 679 N HIS A 47 -9.687 -3.480 20.564 1.00 32.11 N ATOM 680 CA HIS A 47 -8.520 -4.324 20.794 1.00 32.22 C ATOM 681 C HIS A 47 -7.292 -3.478 21.115 1.00 50.31 C ATOM 682 O HIS A 47 -7.301 -2.261 20.932 1.00 12.12 O ATOM 683 CB HIS A 47 -8.246 -5.197 19.569 1.00 35.32 C ATOM 684 CG HIS A 47 -7.566 -6.491 19.896 1.00 73.14 C ATOM 685 ND1 HIS A 47 -8.247 -7.613 20.321 1.00 4.51 N ATOM 686 CD2 HIS A 47 -6.259 -6.839 19.855 1.00 2.32 C ATOM 687 CE1 HIS A 47 -7.387 -8.593 20.530 1.00 63.50 C ATOM 688 NE2 HIS A 47 -6.174 -8.150 20.254 1.00 4.01 N ATOM 0 H HIS A 47 -9.856 -3.252 19.584 1.00 32.11 H new ATOM 0 HA HIS A 47 -8.730 -4.966 21.649 1.00 32.22 H new ATOM 0 HB2 HIS A 47 -9.189 -5.409 19.066 1.00 35.32 H new ATOM 0 HB3 HIS A 47 -7.628 -4.639 18.866 1.00 35.32 H new ATOM 0 HD2 HIS A 47 -5.436 -6.204 19.563 1.00 2.32 H new ATOM 0 HE1 HIS A 47 -7.634 -9.588 20.869 1.00 63.50 H new ATOM 0 HE2 HIS A 47 -5.314 -8.693 20.326 1.00 4.01 H new ATOM 696 N GLU A 48 -6.238 -4.131 21.594 1.00 1.44 N ATOM 697 CA GLU A 48 -5.004 -3.436 21.942 1.00 65.42 C ATOM 698 C GLU A 48 -3.813 -4.041 21.203 1.00 21.35 C ATOM 699 O GLU A 48 -3.551 -5.240 21.301 1.00 70.42 O ATOM 700 CB GLU A 48 -4.766 -3.497 23.452 1.00 24.41 C ATOM 701 CG GLU A 48 -3.705 -2.525 23.941 1.00 73.10 C ATOM 702 CD GLU A 48 -3.431 -2.659 25.426 1.00 21.53 C ATOM 703 OE1 GLU A 48 -4.348 -2.384 26.227 1.00 35.00 O ATOM 704 OE2 GLU A 48 -2.298 -3.041 25.787 1.00 3.34 O ATOM 0 H GLU A 48 -6.214 -5.139 21.750 1.00 1.44 H new ATOM 0 HA GLU A 48 -5.106 -2.394 21.640 1.00 65.42 H new ATOM 0 HB2 GLU A 48 -5.703 -3.288 23.968 1.00 24.41 H new ATOM 0 HB3 GLU A 48 -4.471 -4.510 23.724 1.00 24.41 H new ATOM 0 HG2 GLU A 48 -2.781 -2.694 23.388 1.00 73.10 H new ATOM 0 HG3 GLU A 48 -4.024 -1.505 23.725 1.00 73.10 H new ATOM 711 N LYS A 49 -3.095 -3.203 20.464 1.00 3.22 N ATOM 712 CA LYS A 49 -1.931 -3.652 19.709 1.00 72.11 C ATOM 713 C LYS A 49 -0.858 -4.205 20.641 1.00 4.51 C ATOM 714 O LYS A 49 -0.471 -3.554 21.613 1.00 24.52 O ATOM 715 CB LYS A 49 -1.359 -2.499 18.881 1.00 62.41 C ATOM 716 CG LYS A 49 0.012 -2.793 18.296 1.00 0.31 C ATOM 717 CD LYS A 49 1.097 -1.982 18.985 1.00 61.21 C ATOM 718 CE LYS A 49 2.260 -2.862 19.418 1.00 51.11 C ATOM 719 NZ LYS A 49 3.284 -2.093 20.178 1.00 63.05 N ATOM 0 H LYS A 49 -3.299 -2.208 20.371 1.00 3.22 H new ATOM 0 HA LYS A 49 -2.250 -4.450 19.038 1.00 72.11 H new ATOM 0 HB2 LYS A 49 -2.049 -2.268 18.070 1.00 62.41 H new ATOM 0 HB3 LYS A 49 -1.294 -1.610 19.508 1.00 62.41 H new ATOM 0 HG2 LYS A 49 0.231 -3.856 18.397 1.00 0.31 H new ATOM 0 HG3 LYS A 49 0.010 -2.568 17.230 1.00 0.31 H new ATOM 0 HD2 LYS A 49 1.458 -1.207 18.309 1.00 61.21 H new ATOM 0 HD3 LYS A 49 0.678 -1.477 19.855 1.00 61.21 H new ATOM 0 HE2 LYS A 49 1.887 -3.679 20.036 1.00 51.11 H new ATOM 0 HE3 LYS A 49 2.722 -3.312 18.539 1.00 51.11 H new ATOM 0 HZ1 LYS A 49 3.789 -2.732 20.824 1.00 63.05 H new ATOM 0 HZ2 LYS A 49 3.961 -1.666 19.514 1.00 63.05 H new ATOM 0 HZ3 LYS A 49 2.818 -1.343 20.727 1.00 63.05 H new ATOM 733 N LEU A 50 -0.379 -5.406 20.338 1.00 30.23 N ATOM 734 CA LEU A 50 0.652 -6.046 21.149 1.00 51.45 C ATOM 735 C LEU A 50 1.970 -6.129 20.386 1.00 60.54 C ATOM 736 O LEU A 50 1.984 -6.234 19.160 1.00 61.21 O ATOM 737 CB LEU A 50 0.203 -7.446 21.569 1.00 74.25 C ATOM 738 CG LEU A 50 -0.467 -7.554 22.939 1.00 4.52 C ATOM 739 CD1 LEU A 50 0.527 -7.233 24.045 1.00 62.11 C ATOM 740 CD2 LEU A 50 -1.672 -6.628 23.018 1.00 1.02 C ATOM 0 H LEU A 50 -0.688 -5.957 19.537 1.00 30.23 H new ATOM 0 HA LEU A 50 0.807 -5.439 22.041 1.00 51.45 H new ATOM 0 HB2 LEU A 50 -0.490 -7.824 20.817 1.00 74.25 H new ATOM 0 HB3 LEU A 50 1.073 -8.103 21.560 1.00 74.25 H new ATOM 0 HG LEU A 50 -0.812 -8.579 23.074 1.00 4.52 H new ATOM 0 HD11 LEU A 50 0.033 -7.315 25.013 1.00 62.11 H new ATOM 0 HD12 LEU A 50 1.359 -7.936 24.002 1.00 62.11 H new ATOM 0 HD13 LEU A 50 0.902 -6.218 23.914 1.00 62.11 H new ATOM 0 HD21 LEU A 50 -2.136 -6.718 24.000 1.00 1.02 H new ATOM 0 HD22 LEU A 50 -1.350 -5.598 22.862 1.00 1.02 H new ATOM 0 HD23 LEU A 50 -2.394 -6.903 22.249 1.00 1.02 H new ATOM 752 N GLY A 51 3.077 -6.085 21.120 1.00 3.44 N ATOM 753 CA GLY A 51 4.385 -6.159 20.496 1.00 4.22 C ATOM 754 C GLY A 51 5.288 -7.180 21.161 1.00 53.35 C ATOM 755 O GLY A 51 6.457 -7.315 20.798 1.00 55.33 O ATOM 0 H GLY A 51 3.092 -5.999 22.136 1.00 3.44 H new ATOM 0 HA2 GLY A 51 4.268 -6.414 19.443 1.00 4.22 H new ATOM 0 HA3 GLY A 51 4.859 -5.178 20.536 1.00 4.22 H new ATOM 759 N TYR A 52 4.746 -7.899 22.137 1.00 51.00 N ATOM 760 CA TYR A 52 5.511 -8.910 22.857 1.00 44.04 C ATOM 761 C TYR A 52 4.655 -10.139 23.144 1.00 20.42 C ATOM 762 O TYR A 52 4.874 -10.848 24.127 1.00 32.04 O ATOM 763 CB TYR A 52 6.052 -8.334 24.166 1.00 4.12 C ATOM 764 CG TYR A 52 7.469 -8.761 24.476 1.00 21.43 C ATOM 765 CD1 TYR A 52 8.539 -8.288 23.727 1.00 53.03 C ATOM 766 CD2 TYR A 52 7.738 -9.638 25.520 1.00 21.51 C ATOM 767 CE1 TYR A 52 9.834 -8.677 24.006 1.00 5.31 C ATOM 768 CE2 TYR A 52 9.031 -10.031 25.808 1.00 71.53 C ATOM 769 CZ TYR A 52 10.076 -9.548 25.048 1.00 75.34 C ATOM 770 OH TYR A 52 11.365 -9.937 25.330 1.00 1.20 O ATOM 0 H TYR A 52 3.780 -7.801 22.448 1.00 51.00 H new ATOM 0 HA TYR A 52 6.348 -9.212 22.228 1.00 44.04 H new ATOM 0 HB2 TYR A 52 6.012 -7.246 24.118 1.00 4.12 H new ATOM 0 HB3 TYR A 52 5.401 -8.642 24.985 1.00 4.12 H new ATOM 0 HD1 TYR A 52 8.355 -7.604 22.912 1.00 53.03 H new ATOM 0 HD2 TYR A 52 6.922 -10.019 26.117 1.00 21.51 H new ATOM 0 HE1 TYR A 52 10.654 -8.301 23.411 1.00 5.31 H new ATOM 0 HE2 TYR A 52 9.222 -10.713 26.624 1.00 71.53 H new ATOM 0 HH TYR A 52 11.362 -10.551 26.094 1.00 1.20 H new ATOM 780 N THR A 53 3.678 -10.388 22.278 1.00 54.52 N ATOM 781 CA THR A 53 2.787 -11.530 22.437 1.00 31.01 C ATOM 782 C THR A 53 3.381 -12.783 21.803 1.00 54.31 C ATOM 783 O THR A 53 4.050 -12.711 20.772 1.00 63.00 O ATOM 784 CB THR A 53 1.406 -11.257 21.812 1.00 72.12 C ATOM 785 OG1 THR A 53 1.508 -10.216 20.834 1.00 71.44 O ATOM 786 CG2 THR A 53 0.398 -10.860 22.879 1.00 14.43 C ATOM 0 H THR A 53 3.484 -9.813 21.458 1.00 54.52 H new ATOM 0 HA THR A 53 2.667 -11.690 23.508 1.00 31.01 H new ATOM 0 HB THR A 53 1.061 -12.173 21.332 1.00 72.12 H new ATOM 0 HG1 THR A 53 1.349 -10.589 19.942 1.00 71.44 H new ATOM 0 HG21 THR A 53 -0.570 -10.672 22.414 1.00 14.43 H new ATOM 0 HG22 THR A 53 0.301 -11.667 23.606 1.00 14.43 H new ATOM 0 HG23 THR A 53 0.739 -9.956 23.384 1.00 14.43 H new ATOM 794 N HIS A 54 3.131 -13.931 22.425 1.00 54.42 N ATOM 795 CA HIS A 54 3.640 -15.201 21.919 1.00 1.55 C ATOM 796 C HIS A 54 3.108 -15.480 20.517 1.00 2.10 C ATOM 797 O HIS A 54 3.724 -16.214 19.745 1.00 32.21 O ATOM 798 CB HIS A 54 3.252 -16.341 22.861 1.00 0.22 C ATOM 799 CG HIS A 54 4.377 -16.806 23.734 1.00 52.01 C ATOM 800 ND1 HIS A 54 4.937 -16.023 24.721 1.00 34.04 N ATOM 801 CD2 HIS A 54 5.045 -17.982 23.764 1.00 24.55 C ATOM 802 CE1 HIS A 54 5.902 -16.697 25.320 1.00 31.14 C ATOM 803 NE2 HIS A 54 5.988 -17.889 24.759 1.00 60.52 N ATOM 0 H HIS A 54 2.579 -14.008 23.280 1.00 54.42 H new ATOM 0 HA HIS A 54 4.727 -15.135 21.869 1.00 1.55 H new ATOM 0 HB2 HIS A 54 2.425 -16.015 23.491 1.00 0.22 H new ATOM 0 HB3 HIS A 54 2.890 -17.182 22.270 1.00 0.22 H new ATOM 0 HD2 HIS A 54 4.870 -18.835 23.125 1.00 24.55 H new ATOM 0 HE1 HIS A 54 6.516 -16.335 26.131 1.00 31.14 H new ATOM 0 HE2 HIS A 54 6.647 -18.622 25.022 1.00 60.52 H new ATOM 811 N GLU A 55 1.961 -14.890 20.196 1.00 41.42 N ATOM 812 CA GLU A 55 1.347 -15.077 18.887 1.00 74.22 C ATOM 813 C GLU A 55 2.020 -14.196 17.838 1.00 31.14 C ATOM 814 O GLU A 55 2.050 -14.533 16.654 1.00 13.23 O ATOM 815 CB GLU A 55 -0.149 -14.761 18.951 1.00 40.53 C ATOM 816 CG GLU A 55 -0.884 -15.514 20.046 1.00 34.11 C ATOM 817 CD GLU A 55 -2.270 -15.959 19.619 1.00 23.11 C ATOM 818 OE1 GLU A 55 -3.005 -15.133 19.038 1.00 64.21 O ATOM 819 OE2 GLU A 55 -2.619 -17.132 19.866 1.00 31.21 O ATOM 0 H GLU A 55 1.439 -14.279 20.824 1.00 41.42 H new ATOM 0 HA GLU A 55 1.479 -16.120 18.598 1.00 74.22 H new ATOM 0 HB2 GLU A 55 -0.279 -13.690 19.108 1.00 40.53 H new ATOM 0 HB3 GLU A 55 -0.604 -15.000 17.990 1.00 40.53 H new ATOM 0 HG2 GLU A 55 -0.300 -16.387 20.337 1.00 34.11 H new ATOM 0 HG3 GLU A 55 -0.966 -14.878 20.927 1.00 34.11 H new ATOM 826 N CYS A 56 2.559 -13.066 18.282 1.00 10.42 N ATOM 827 CA CYS A 56 3.231 -12.134 17.384 1.00 22.34 C ATOM 828 C CYS A 56 4.736 -12.388 17.364 1.00 12.05 C ATOM 829 O CYS A 56 5.518 -11.511 17.000 1.00 51.22 O ATOM 830 CB CYS A 56 2.952 -10.691 17.810 1.00 72.52 C ATOM 831 SG CYS A 56 1.196 -10.215 17.715 1.00 30.23 S ATOM 0 H CYS A 56 2.544 -12.773 19.259 1.00 10.42 H new ATOM 0 HA CYS A 56 2.840 -12.291 16.379 1.00 22.34 H new ATOM 0 HB2 CYS A 56 3.300 -10.552 18.833 1.00 72.52 H new ATOM 0 HB3 CYS A 56 3.534 -10.018 17.180 1.00 72.52 H new ATOM 836 N GLU A 57 5.132 -13.594 17.759 1.00 3.00 N ATOM 837 CA GLU A 57 6.543 -13.962 17.787 1.00 71.42 C ATOM 838 C GLU A 57 7.204 -13.686 16.439 1.00 30.44 C ATOM 839 O GLU A 57 8.363 -13.277 16.378 1.00 54.31 O ATOM 840 CB GLU A 57 6.700 -15.440 18.151 1.00 32.20 C ATOM 841 CG GLU A 57 7.937 -15.734 18.982 1.00 24.21 C ATOM 842 CD GLU A 57 8.113 -17.214 19.264 1.00 13.33 C ATOM 843 OE1 GLU A 57 7.276 -17.780 19.998 1.00 74.30 O ATOM 844 OE2 GLU A 57 9.086 -17.805 18.752 1.00 2.34 O ATOM 0 H GLU A 57 4.497 -14.332 18.064 1.00 3.00 H new ATOM 0 HA GLU A 57 7.036 -13.354 18.545 1.00 71.42 H new ATOM 0 HB2 GLU A 57 5.817 -15.766 18.701 1.00 32.20 H new ATOM 0 HB3 GLU A 57 6.740 -16.029 17.235 1.00 32.20 H new ATOM 0 HG2 GLU A 57 8.818 -15.360 18.460 1.00 24.21 H new ATOM 0 HG3 GLU A 57 7.873 -15.193 19.926 1.00 24.21 H new ATOM 851 N GLU A 58 6.458 -13.915 15.363 1.00 0.20 N ATOM 852 CA GLU A 58 6.972 -13.692 14.017 1.00 63.12 C ATOM 853 C GLU A 58 7.279 -12.215 13.789 1.00 1.31 C ATOM 854 O GLU A 58 8.186 -11.868 13.033 1.00 54.44 O ATOM 855 CB GLU A 58 5.965 -14.182 12.975 1.00 53.45 C ATOM 856 CG GLU A 58 6.595 -14.980 11.846 1.00 24.54 C ATOM 857 CD GLU A 58 6.239 -16.453 11.904 1.00 32.22 C ATOM 858 OE1 GLU A 58 6.613 -17.115 12.895 1.00 64.11 O ATOM 859 OE2 GLU A 58 5.586 -16.944 10.960 1.00 40.44 O ATOM 0 H GLU A 58 5.497 -14.254 15.397 1.00 0.20 H new ATOM 0 HA GLU A 58 7.898 -14.258 13.911 1.00 63.12 H new ATOM 0 HB2 GLU A 58 5.215 -14.799 13.470 1.00 53.45 H new ATOM 0 HB3 GLU A 58 5.444 -13.322 12.554 1.00 53.45 H new ATOM 0 HG2 GLU A 58 6.270 -14.569 10.890 1.00 24.54 H new ATOM 0 HG3 GLU A 58 7.679 -14.870 11.889 1.00 24.54 H new ATOM 866 N ALA A 59 6.516 -11.349 14.449 1.00 23.51 N ATOM 867 CA ALA A 59 6.707 -9.910 14.320 1.00 33.14 C ATOM 868 C ALA A 59 8.090 -9.493 14.809 1.00 32.52 C ATOM 869 O ALA A 59 8.694 -8.565 14.272 1.00 1.54 O ATOM 870 CB ALA A 59 5.626 -9.164 15.089 1.00 2.01 C ATOM 0 H ALA A 59 5.760 -11.619 15.078 1.00 23.51 H new ATOM 0 HA ALA A 59 6.631 -9.651 13.264 1.00 33.14 H new ATOM 0 HB1 ALA A 59 5.780 -8.090 14.984 1.00 2.01 H new ATOM 0 HB2 ALA A 59 4.647 -9.430 14.691 1.00 2.01 H new ATOM 0 HB3 ALA A 59 5.676 -9.437 16.143 1.00 2.01 H new ATOM 876 N ILE A 60 8.585 -10.185 15.830 1.00 34.30 N ATOM 877 CA ILE A 60 9.897 -9.886 16.390 1.00 34.52 C ATOM 878 C ILE A 60 10.963 -9.845 15.301 1.00 71.11 C ATOM 879 O ILE A 60 11.809 -8.951 15.278 1.00 10.20 O ATOM 880 CB ILE A 60 10.305 -10.924 17.453 1.00 55.20 C ATOM 881 CG1 ILE A 60 9.262 -10.977 18.571 1.00 33.44 C ATOM 882 CG2 ILE A 60 11.678 -10.592 18.017 1.00 12.13 C ATOM 883 CD1 ILE A 60 9.046 -9.648 19.260 1.00 34.23 C ATOM 0 H ILE A 60 8.097 -10.956 16.286 1.00 34.30 H new ATOM 0 HA ILE A 60 9.823 -8.905 16.860 1.00 34.52 H new ATOM 0 HB ILE A 60 10.355 -11.906 16.982 1.00 55.20 H new ATOM 0 HG12 ILE A 60 8.314 -11.320 18.156 1.00 33.44 H new ATOM 0 HG13 ILE A 60 9.572 -11.715 19.311 1.00 33.44 H new ATOM 0 HG21 ILE A 60 11.953 -11.334 18.767 1.00 12.13 H new ATOM 0 HG22 ILE A 60 12.413 -10.600 17.212 1.00 12.13 H new ATOM 0 HG23 ILE A 60 11.653 -9.604 18.477 1.00 12.13 H new ATOM 0 HD11 ILE A 60 8.294 -9.761 20.041 1.00 34.23 H new ATOM 0 HD12 ILE A 60 9.983 -9.312 19.705 1.00 34.23 H new ATOM 0 HD13 ILE A 60 8.705 -8.912 18.532 1.00 34.23 H new ATOM 895 N LYS A 61 10.916 -10.818 14.397 1.00 32.03 N ATOM 896 CA LYS A 61 11.875 -10.893 13.302 1.00 42.32 C ATOM 897 C LYS A 61 11.441 -10.008 12.137 1.00 4.04 C ATOM 898 O LYS A 61 12.270 -9.552 11.351 1.00 53.35 O ATOM 899 CB LYS A 61 12.027 -12.340 12.828 1.00 44.34 C ATOM 900 CG LYS A 61 10.762 -12.916 12.217 1.00 33.00 C ATOM 901 CD LYS A 61 11.055 -14.160 11.395 1.00 4.21 C ATOM 902 CE LYS A 61 11.510 -13.804 9.988 1.00 55.52 C ATOM 903 NZ LYS A 61 10.725 -14.530 8.951 1.00 11.33 N ATOM 0 H LYS A 61 10.223 -11.566 14.402 1.00 32.03 H new ATOM 0 HA LYS A 61 12.837 -10.535 13.669 1.00 42.32 H new ATOM 0 HB2 LYS A 61 12.831 -12.390 12.093 1.00 44.34 H new ATOM 0 HB3 LYS A 61 12.328 -12.960 13.672 1.00 44.34 H new ATOM 0 HG2 LYS A 61 10.054 -13.161 13.008 1.00 33.00 H new ATOM 0 HG3 LYS A 61 10.288 -12.165 11.585 1.00 33.00 H new ATOM 0 HD2 LYS A 61 11.826 -14.751 11.889 1.00 4.21 H new ATOM 0 HD3 LYS A 61 10.161 -14.782 11.343 1.00 4.21 H new ATOM 0 HE2 LYS A 61 11.408 -12.730 9.834 1.00 55.52 H new ATOM 0 HE3 LYS A 61 12.568 -14.043 9.877 1.00 55.52 H new ATOM 0 HZ1 LYS A 61 11.065 -14.260 8.006 1.00 11.33 H new ATOM 0 HZ2 LYS A 61 10.842 -15.555 9.082 1.00 11.33 H new ATOM 0 HZ3 LYS A 61 9.719 -14.282 9.040 1.00 11.33 H new ATOM 917 N ASN A 62 10.138 -9.769 12.035 1.00 0.14 N ATOM 918 CA ASN A 62 9.595 -8.938 10.967 1.00 12.42 C ATOM 919 C ASN A 62 9.975 -7.474 11.170 1.00 22.10 C ATOM 920 O ASN A 62 10.056 -6.705 10.213 1.00 40.11 O ATOM 921 CB ASN A 62 8.072 -9.077 10.908 1.00 23.14 C ATOM 922 CG ASN A 62 7.585 -9.530 9.546 1.00 65.54 C ATOM 923 OD1 ASN A 62 7.102 -10.652 9.388 1.00 13.53 O ATOM 924 ND2 ASN A 62 7.712 -8.658 8.552 1.00 20.41 N ATOM 0 H ASN A 62 9.439 -10.139 12.679 1.00 0.14 H new ATOM 0 HA ASN A 62 10.021 -9.279 10.023 1.00 12.42 H new ATOM 0 HB2 ASN A 62 7.746 -9.792 11.664 1.00 23.14 H new ATOM 0 HB3 ASN A 62 7.613 -8.120 11.155 1.00 23.14 H new ATOM 0 HD21 ASN A 62 7.403 -8.907 7.612 1.00 20.41 H new ATOM 0 HD22 ASN A 62 8.118 -7.739 8.728 1.00 20.41 H new ATOM 931 N ALA A 63 10.208 -7.097 12.423 1.00 62.21 N ATOM 932 CA ALA A 63 10.583 -5.727 12.751 1.00 33.34 C ATOM 933 C ALA A 63 12.098 -5.574 12.822 1.00 23.54 C ATOM 934 O ALA A 63 12.838 -6.547 12.975 1.00 11.22 O ATOM 935 CB ALA A 63 9.946 -5.307 14.068 1.00 73.22 C ATOM 0 H ALA A 63 10.144 -7.721 13.227 1.00 62.21 H new ATOM 0 HA ALA A 63 10.216 -5.076 11.958 1.00 33.34 H new ATOM 0 HB1 ALA A 63 10.234 -4.282 14.301 1.00 73.22 H new ATOM 0 HB2 ALA A 63 8.861 -5.369 13.983 1.00 73.22 H new ATOM 0 HB3 ALA A 63 10.286 -5.969 14.864 1.00 73.22 H new ATOM 941 N PRO A 64 12.574 -4.326 12.708 1.00 11.52 N ATOM 942 CA PRO A 64 14.006 -4.016 12.756 1.00 20.43 C ATOM 943 C PRO A 64 14.596 -4.219 14.148 1.00 43.24 C ATOM 944 O PRO A 64 14.209 -3.543 15.101 1.00 41.32 O ATOM 945 CB PRO A 64 14.063 -2.539 12.361 1.00 43.31 C ATOM 946 CG PRO A 64 12.727 -1.995 12.732 1.00 20.05 C ATOM 947 CD PRO A 64 11.750 -3.119 12.524 1.00 41.01 C ATOM 0 HA PRO A 64 14.587 -4.668 12.103 1.00 20.43 H new ATOM 0 HB2 PRO A 64 14.862 -2.019 12.889 1.00 43.31 H new ATOM 0 HB3 PRO A 64 14.256 -2.422 11.295 1.00 43.31 H new ATOM 0 HG2 PRO A 64 12.718 -1.656 13.768 1.00 20.05 H new ATOM 0 HG3 PRO A 64 12.470 -1.135 12.113 1.00 20.05 H new ATOM 0 HD2 PRO A 64 10.931 -3.078 13.243 1.00 41.01 H new ATOM 0 HD3 PRO A 64 11.304 -3.085 11.530 1.00 41.01 H new ATOM 955 N ARG A 65 15.535 -5.153 14.257 1.00 43.12 N ATOM 956 CA ARG A 65 16.178 -5.444 15.532 1.00 24.33 C ATOM 957 C ARG A 65 17.655 -5.061 15.497 1.00 61.52 C ATOM 958 O ARG A 65 18.272 -4.966 14.435 1.00 34.33 O ATOM 959 CB ARG A 65 16.033 -6.929 15.873 1.00 5.44 C ATOM 960 CG ARG A 65 16.247 -7.851 14.684 1.00 0.51 C ATOM 961 CD ARG A 65 16.694 -9.235 15.126 1.00 62.22 C ATOM 962 NE ARG A 65 15.595 -10.196 15.110 1.00 32.41 N ATOM 963 CZ ARG A 65 15.614 -11.346 15.776 1.00 13.52 C ATOM 964 NH1 ARG A 65 16.670 -11.675 16.507 1.00 11.40 N ATOM 965 NH2 ARG A 65 14.574 -12.168 15.712 1.00 24.03 N ATOM 0 H ARG A 65 15.867 -5.721 13.478 1.00 43.12 H new ATOM 0 HA ARG A 65 15.685 -4.851 16.302 1.00 24.33 H new ATOM 0 HB2 ARG A 65 16.749 -7.185 16.654 1.00 5.44 H new ATOM 0 HB3 ARG A 65 15.038 -7.103 16.283 1.00 5.44 H new ATOM 0 HG2 ARG A 65 15.322 -7.931 14.113 1.00 0.51 H new ATOM 0 HG3 ARG A 65 16.996 -7.421 14.019 1.00 0.51 H new ATOM 0 HD2 ARG A 65 17.491 -9.585 14.470 1.00 62.22 H new ATOM 0 HD3 ARG A 65 17.111 -9.177 16.132 1.00 62.22 H new ATOM 0 HE ARG A 65 14.767 -9.973 14.557 1.00 32.41 H new ATOM 0 HH11 ARG A 65 17.470 -11.045 16.559 1.00 11.40 H new ATOM 0 HH12 ARG A 65 16.682 -12.558 17.017 1.00 11.40 H new ATOM 0 HH21 ARG A 65 13.760 -11.917 15.151 1.00 24.03 H new ATOM 0 HH22 ARG A 65 14.589 -13.050 16.223 1.00 24.03 H new ATOM 979 N PRO A 66 18.237 -4.836 16.684 1.00 11.30 N ATOM 980 CA PRO A 66 19.648 -4.460 16.815 1.00 14.45 C ATOM 981 C PRO A 66 20.589 -5.606 16.462 1.00 34.31 C ATOM 982 O PRO A 66 20.256 -6.466 15.646 1.00 42.42 O ATOM 983 CB PRO A 66 19.781 -4.095 18.296 1.00 21.42 C ATOM 984 CG PRO A 66 18.697 -4.861 18.974 1.00 42.52 C ATOM 985 CD PRO A 66 17.562 -4.931 17.990 1.00 45.14 C ATOM 0 HA PRO A 66 19.919 -3.651 16.136 1.00 14.45 H new ATOM 0 HB2 PRO A 66 20.762 -4.369 18.685 1.00 21.42 H new ATOM 0 HB3 PRO A 66 19.665 -3.022 18.451 1.00 21.42 H new ATOM 0 HG2 PRO A 66 19.038 -5.859 19.249 1.00 42.52 H new ATOM 0 HG3 PRO A 66 18.386 -4.366 19.894 1.00 42.52 H new ATOM 0 HD2 PRO A 66 17.003 -5.862 18.087 1.00 45.14 H new ATOM 0 HD3 PRO A 66 16.853 -4.116 18.136 1.00 45.14 H new TER 993 PRO A 66