USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 390 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 43 HIS : no HD1:sc= -0.789 K(o=-0.79,f=-0.17) USER MOD Set 1.2: A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 MET CE :methyl -178:sc= 0 (180deg=-0.00375) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 MET CE :methyl -168:sc= -0.0189 (180deg=-0.298) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ 175:sc= 0.0219 (180deg=0.0182) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0.0437 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 80 THR OG1 : rot 124:sc= 0.427 USER MOD Single : A 87 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00498) USER MOD Single : A 88 HIS : no HD1:sc= -0.742 K(o=-0.74,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 41 -8.819 -26.117 -5.236 1.00 22.53 N ATOM 2 CA GLY A 41 -9.488 -25.428 -4.148 1.00 53.12 C ATOM 3 C GLY A 41 -8.672 -24.271 -3.606 1.00 23.15 C ATOM 4 O GLY A 41 -9.004 -23.103 -3.803 1.00 4.41 O ATOM 0 HA2 GLY A 41 -10.452 -25.057 -4.495 1.00 53.12 H new ATOM 0 HA3 GLY A 41 -9.689 -26.135 -3.343 1.00 53.12 H new ATOM 8 N PRO A 42 -7.577 -24.594 -2.902 1.00 23.12 N ATOM 9 CA PRO A 42 -6.689 -23.587 -2.313 1.00 30.32 C ATOM 10 C PRO A 42 -5.902 -22.819 -3.369 1.00 70.14 C ATOM 11 O PRO A 42 -4.838 -23.258 -3.807 1.00 55.22 O ATOM 12 CB PRO A 42 -5.743 -24.416 -1.440 1.00 0.24 C ATOM 13 CG PRO A 42 -5.742 -25.770 -2.062 1.00 10.11 C ATOM 14 CD PRO A 42 -7.121 -25.967 -2.626 1.00 61.34 C ATOM 0 HA PRO A 42 -7.243 -22.827 -1.763 1.00 30.32 H new ATOM 0 HB2 PRO A 42 -4.741 -23.987 -1.424 1.00 0.24 H new ATOM 0 HB3 PRO A 42 -6.090 -24.455 -0.407 1.00 0.24 H new ATOM 0 HG2 PRO A 42 -4.987 -25.839 -2.845 1.00 10.11 H new ATOM 0 HG3 PRO A 42 -5.508 -26.538 -1.325 1.00 10.11 H new ATOM 0 HD2 PRO A 42 -7.102 -26.574 -3.531 1.00 61.34 H new ATOM 0 HD3 PRO A 42 -7.776 -26.473 -1.917 1.00 61.34 H new ATOM 22 N HIS A 43 -6.433 -21.670 -3.777 1.00 12.11 N ATOM 23 CA HIS A 43 -5.779 -20.840 -4.782 1.00 21.13 C ATOM 24 C HIS A 43 -4.649 -20.024 -4.162 1.00 3.11 C ATOM 25 O HIS A 43 -4.383 -20.125 -2.964 1.00 14.42 O ATOM 26 CB HIS A 43 -6.795 -19.906 -5.441 1.00 62.04 C ATOM 27 CG HIS A 43 -7.449 -18.959 -4.483 1.00 73.31 C ATOM 28 ND1 HIS A 43 -8.794 -19.002 -4.184 1.00 12.22 N ATOM 29 CD2 HIS A 43 -6.934 -17.943 -3.753 1.00 54.13 C ATOM 30 CE1 HIS A 43 -9.079 -18.050 -3.313 1.00 54.53 C ATOM 31 NE2 HIS A 43 -7.968 -17.394 -3.035 1.00 4.45 N ATOM 0 H HIS A 43 -7.314 -21.293 -3.427 1.00 12.11 H new ATOM 0 HA HIS A 43 -5.354 -21.498 -5.540 1.00 21.13 H new ATOM 0 HB2 HIS A 43 -6.295 -19.332 -6.222 1.00 62.04 H new ATOM 0 HB3 HIS A 43 -7.564 -20.505 -5.928 1.00 62.04 H new ATOM 0 HD2 HIS A 43 -5.902 -17.623 -3.738 1.00 54.13 H new ATOM 0 HE1 HIS A 43 -10.055 -17.844 -2.899 1.00 54.53 H new ATOM 0 HE2 HIS A 43 -7.890 -16.607 -2.391 1.00 4.45 H new ATOM 40 N MET A 44 -3.987 -19.218 -4.985 1.00 51.33 N ATOM 41 CA MET A 44 -2.885 -18.385 -4.516 1.00 21.31 C ATOM 42 C MET A 44 -3.317 -16.926 -4.404 1.00 4.14 C ATOM 43 O MET A 44 -4.095 -16.433 -5.221 1.00 3.43 O ATOM 44 CB MET A 44 -1.689 -18.504 -5.463 1.00 21.35 C ATOM 45 CG MET A 44 -0.408 -17.912 -4.901 1.00 4.34 C ATOM 46 SD MET A 44 0.335 -18.948 -3.625 1.00 0.44 S ATOM 47 CE MET A 44 0.713 -17.724 -2.373 1.00 0.34 C ATOM 0 H MET A 44 -4.194 -19.124 -5.979 1.00 51.33 H new ATOM 0 HA MET A 44 -2.592 -18.736 -3.527 1.00 21.31 H new ATOM 0 HB2 MET A 44 -1.522 -19.556 -5.694 1.00 21.35 H new ATOM 0 HB3 MET A 44 -1.929 -18.005 -6.402 1.00 21.35 H new ATOM 0 HG2 MET A 44 0.308 -17.770 -5.711 1.00 4.34 H new ATOM 0 HG3 MET A 44 -0.619 -16.927 -4.486 1.00 4.34 H new ATOM 0 HE1 MET A 44 1.211 -18.206 -1.532 1.00 0.34 H new ATOM 0 HE2 MET A 44 1.368 -16.962 -2.795 1.00 0.34 H new ATOM 0 HE3 MET A 44 -0.210 -17.258 -2.029 1.00 0.34 H new ATOM 57 N THR A 45 -2.807 -16.241 -3.385 1.00 40.51 N ATOM 58 CA THR A 45 -3.141 -14.838 -3.164 1.00 60.54 C ATOM 59 C THR A 45 -1.914 -14.042 -2.733 1.00 60.44 C ATOM 60 O THR A 45 -1.241 -14.397 -1.765 1.00 54.31 O ATOM 61 CB THR A 45 -4.240 -14.684 -2.097 1.00 71.13 C ATOM 62 OG1 THR A 45 -5.370 -15.497 -2.435 1.00 43.14 O ATOM 63 CG2 THR A 45 -4.674 -13.231 -1.973 1.00 73.23 C ATOM 0 H THR A 45 -2.162 -16.634 -2.700 1.00 40.51 H new ATOM 0 HA THR A 45 -3.509 -14.447 -4.113 1.00 60.54 H new ATOM 0 HB THR A 45 -3.833 -15.009 -1.139 1.00 71.13 H new ATOM 0 HG1 THR A 45 -6.064 -15.394 -1.750 1.00 43.14 H new ATOM 0 HG21 THR A 45 -5.451 -13.147 -1.213 1.00 73.23 H new ATOM 0 HG22 THR A 45 -3.819 -12.619 -1.687 1.00 73.23 H new ATOM 0 HG23 THR A 45 -5.064 -12.885 -2.930 1.00 73.23 H new ATOM 71 N SER A 46 -1.629 -12.966 -3.458 1.00 12.21 N ATOM 72 CA SER A 46 -0.481 -12.120 -3.152 1.00 30.45 C ATOM 73 C SER A 46 -0.897 -10.927 -2.297 1.00 3.22 C ATOM 74 O SER A 46 -1.290 -9.884 -2.818 1.00 2.02 O ATOM 75 CB SER A 46 0.179 -11.632 -4.443 1.00 0.44 C ATOM 76 OG SER A 46 0.934 -12.665 -5.052 1.00 13.13 O ATOM 0 H SER A 46 -2.177 -12.659 -4.262 1.00 12.21 H new ATOM 0 HA SER A 46 0.237 -12.715 -2.588 1.00 30.45 H new ATOM 0 HB2 SER A 46 -0.586 -11.280 -5.135 1.00 0.44 H new ATOM 0 HB3 SER A 46 0.827 -10.783 -4.225 1.00 0.44 H new ATOM 0 HG SER A 46 1.344 -12.328 -5.876 1.00 13.13 H new ATOM 82 N GLU A 47 -0.807 -11.090 -0.980 1.00 32.11 N ATOM 83 CA GLU A 47 -1.175 -10.027 -0.053 1.00 14.12 C ATOM 84 C GLU A 47 -0.365 -8.763 -0.325 1.00 71.12 C ATOM 85 O GLU A 47 -0.882 -7.648 -0.233 1.00 25.12 O ATOM 86 CB GLU A 47 -0.960 -10.483 1.392 1.00 11.52 C ATOM 87 CG GLU A 47 -1.980 -11.504 1.867 1.00 63.15 C ATOM 88 CD GLU A 47 -2.127 -11.526 3.375 1.00 3.24 C ATOM 89 OE1 GLU A 47 -1.416 -12.317 4.029 1.00 33.31 O ATOM 90 OE2 GLU A 47 -2.951 -10.751 3.902 1.00 14.42 O ATOM 0 H GLU A 47 -0.483 -11.947 -0.532 1.00 32.11 H new ATOM 0 HA GLU A 47 -2.231 -9.800 -0.201 1.00 14.12 H new ATOM 0 HB2 GLU A 47 0.039 -10.910 1.484 1.00 11.52 H new ATOM 0 HB3 GLU A 47 -0.997 -9.613 2.048 1.00 11.52 H new ATOM 0 HG2 GLU A 47 -2.947 -11.283 1.415 1.00 63.15 H new ATOM 0 HG3 GLU A 47 -1.685 -12.494 1.520 1.00 63.15 H new ATOM 98 N LEU A 48 0.908 -8.944 -0.660 1.00 14.40 N ATOM 99 CA LEU A 48 1.791 -7.819 -0.945 1.00 3.53 C ATOM 100 C LEU A 48 1.296 -7.031 -2.153 1.00 41.34 C ATOM 101 O LEU A 48 1.444 -5.811 -2.213 1.00 44.34 O ATOM 102 CB LEU A 48 3.217 -8.315 -1.194 1.00 15.13 C ATOM 103 CG LEU A 48 3.374 -9.397 -2.262 1.00 31.10 C ATOM 104 CD1 LEU A 48 3.616 -8.770 -3.626 1.00 12.21 C ATOM 105 CD2 LEU A 48 4.509 -10.343 -1.899 1.00 71.35 C ATOM 0 H LEU A 48 1.351 -9.859 -0.741 1.00 14.40 H new ATOM 0 HA LEU A 48 1.789 -7.158 -0.078 1.00 3.53 H new ATOM 0 HB2 LEU A 48 3.833 -7.461 -1.477 1.00 15.13 H new ATOM 0 HB3 LEU A 48 3.616 -8.699 -0.255 1.00 15.13 H new ATOM 0 HG LEU A 48 2.449 -9.972 -2.308 1.00 31.10 H new ATOM 0 HD11 LEU A 48 3.725 -9.556 -4.373 1.00 12.21 H new ATOM 0 HD12 LEU A 48 2.771 -8.134 -3.889 1.00 12.21 H new ATOM 0 HD13 LEU A 48 4.526 -8.170 -3.595 1.00 12.21 H new ATOM 0 HD21 LEU A 48 4.607 -11.107 -2.670 1.00 71.35 H new ATOM 0 HD22 LEU A 48 5.440 -9.782 -1.824 1.00 71.35 H new ATOM 0 HD23 LEU A 48 4.294 -10.819 -0.942 1.00 71.35 H new ATOM 117 N GLN A 49 0.708 -7.737 -3.113 1.00 54.42 N ATOM 118 CA GLN A 49 0.190 -7.102 -4.320 1.00 34.01 C ATOM 119 C GLN A 49 -1.134 -6.400 -4.039 1.00 53.42 C ATOM 120 O GLN A 49 -1.364 -5.282 -4.500 1.00 74.44 O ATOM 121 CB GLN A 49 0.005 -8.140 -5.428 1.00 30.21 C ATOM 122 CG GLN A 49 1.236 -8.323 -6.302 1.00 13.32 C ATOM 123 CD GLN A 49 1.323 -7.292 -7.410 1.00 51.44 C ATOM 124 OE1 GLN A 49 0.578 -7.352 -8.388 1.00 53.14 O ATOM 125 NE2 GLN A 49 2.235 -6.338 -7.263 1.00 1.15 N ATOM 0 H GLN A 49 0.578 -8.748 -3.079 1.00 54.42 H new ATOM 0 HA GLN A 49 0.914 -6.356 -4.648 1.00 34.01 H new ATOM 0 HB2 GLN A 49 -0.256 -9.098 -4.977 1.00 30.21 H new ATOM 0 HB3 GLN A 49 -0.835 -7.843 -6.056 1.00 30.21 H new ATOM 0 HG2 GLN A 49 2.130 -8.260 -5.682 1.00 13.32 H new ATOM 0 HG3 GLN A 49 1.221 -9.321 -6.740 1.00 13.32 H new ATOM 0 HE21 GLN A 49 2.832 -6.326 -6.436 1.00 1.15 H new ATOM 0 HE22 GLN A 49 2.339 -5.617 -7.977 1.00 1.15 H new ATOM 134 N MET A 50 -2.002 -7.063 -3.281 1.00 40.33 N ATOM 135 CA MET A 50 -3.303 -6.501 -2.940 1.00 11.21 C ATOM 136 C MET A 50 -3.145 -5.218 -2.131 1.00 15.53 C ATOM 137 O MET A 50 -3.958 -4.299 -2.239 1.00 2.50 O ATOM 138 CB MET A 50 -4.130 -7.516 -2.150 1.00 33.55 C ATOM 139 CG MET A 50 -5.574 -7.091 -1.937 1.00 63.21 C ATOM 140 SD MET A 50 -6.428 -8.115 -0.723 1.00 22.03 S ATOM 141 CE MET A 50 -6.283 -9.732 -1.481 1.00 40.24 C ATOM 0 H MET A 50 -1.827 -7.990 -2.892 1.00 40.33 H new ATOM 0 HA MET A 50 -3.823 -6.264 -3.868 1.00 11.21 H new ATOM 0 HB2 MET A 50 -4.115 -8.471 -2.675 1.00 33.55 H new ATOM 0 HB3 MET A 50 -3.661 -7.678 -1.180 1.00 33.55 H new ATOM 0 HG2 MET A 50 -5.598 -6.051 -1.611 1.00 63.21 H new ATOM 0 HG3 MET A 50 -6.107 -7.140 -2.887 1.00 63.21 H new ATOM 0 HE1 MET A 50 -6.939 -10.435 -0.967 1.00 40.24 H new ATOM 0 HE2 MET A 50 -6.570 -9.669 -2.531 1.00 40.24 H new ATOM 0 HE3 MET A 50 -5.252 -10.077 -1.407 1.00 40.24 H new ATOM 151 N LYS A 51 -2.096 -5.161 -1.318 1.00 41.43 N ATOM 152 CA LYS A 51 -1.830 -3.990 -0.491 1.00 0.45 C ATOM 153 C LYS A 51 -1.778 -2.724 -1.340 1.00 44.31 C ATOM 154 O LYS A 51 -2.278 -1.673 -0.938 1.00 75.22 O ATOM 155 CB LYS A 51 -0.511 -4.163 0.267 1.00 20.32 C ATOM 156 CG LYS A 51 -0.663 -4.884 1.595 1.00 33.41 C ATOM 157 CD LYS A 51 0.411 -4.463 2.584 1.00 73.43 C ATOM 158 CE LYS A 51 1.766 -5.047 2.216 1.00 42.34 C ATOM 159 NZ LYS A 51 1.880 -6.478 2.610 1.00 34.51 N ATOM 0 H LYS A 51 -1.415 -5.913 -1.214 1.00 41.43 H new ATOM 0 HA LYS A 51 -2.644 -3.892 0.227 1.00 0.45 H new ATOM 0 HB2 LYS A 51 0.188 -4.717 -0.359 1.00 20.32 H new ATOM 0 HB3 LYS A 51 -0.072 -3.181 0.444 1.00 20.32 H new ATOM 0 HG2 LYS A 51 -1.647 -4.674 2.014 1.00 33.41 H new ATOM 0 HG3 LYS A 51 -0.609 -5.961 1.434 1.00 33.41 H new ATOM 0 HD2 LYS A 51 0.477 -3.375 2.610 1.00 73.43 H new ATOM 0 HD3 LYS A 51 0.133 -4.789 3.586 1.00 73.43 H new ATOM 0 HE2 LYS A 51 1.922 -4.953 1.141 1.00 42.34 H new ATOM 0 HE3 LYS A 51 2.553 -4.472 2.704 1.00 42.34 H new ATOM 0 HZ1 LYS A 51 2.818 -6.838 2.342 1.00 34.51 H new ATOM 0 HZ2 LYS A 51 1.757 -6.566 3.639 1.00 34.51 H new ATOM 0 HZ3 LYS A 51 1.145 -7.031 2.125 1.00 34.51 H new ATOM 173 N VAL A 52 -1.169 -2.831 -2.517 1.00 31.21 N ATOM 174 CA VAL A 52 -1.054 -1.696 -3.423 1.00 53.53 C ATOM 175 C VAL A 52 -2.309 -1.542 -4.275 1.00 14.20 C ATOM 176 O VAL A 52 -2.861 -0.447 -4.394 1.00 34.35 O ATOM 177 CB VAL A 52 0.167 -1.840 -4.351 1.00 43.04 C ATOM 178 CG1 VAL A 52 0.382 -0.566 -5.154 1.00 51.30 C ATOM 179 CG2 VAL A 52 1.410 -2.188 -3.546 1.00 72.54 C ATOM 0 H VAL A 52 -0.748 -3.693 -2.865 1.00 31.21 H new ATOM 0 HA VAL A 52 -0.928 -0.809 -2.803 1.00 53.53 H new ATOM 0 HB VAL A 52 -0.025 -2.654 -5.051 1.00 43.04 H new ATOM 0 HG11 VAL A 52 1.249 -0.687 -5.804 1.00 51.30 H new ATOM 0 HG12 VAL A 52 -0.501 -0.365 -5.761 1.00 51.30 H new ATOM 0 HG13 VAL A 52 0.552 0.268 -4.474 1.00 51.30 H new ATOM 0 HG21 VAL A 52 2.263 -2.286 -4.218 1.00 72.54 H new ATOM 0 HG22 VAL A 52 1.607 -1.398 -2.822 1.00 72.54 H new ATOM 0 HG23 VAL A 52 1.252 -3.130 -3.021 1.00 72.54 H new ATOM 189 N ASP A 53 -2.757 -2.646 -4.863 1.00 51.24 N ATOM 190 CA ASP A 53 -3.949 -2.635 -5.703 1.00 12.30 C ATOM 191 C ASP A 53 -5.124 -1.996 -4.968 1.00 75.21 C ATOM 192 O ASP A 53 -6.014 -1.413 -5.589 1.00 22.42 O ATOM 193 CB ASP A 53 -4.311 -4.058 -6.130 1.00 21.35 C ATOM 194 CG ASP A 53 -5.357 -4.085 -7.227 1.00 61.43 C ATOM 195 OD1 ASP A 53 -5.095 -3.522 -8.311 1.00 15.21 O ATOM 196 OD2 ASP A 53 -6.437 -4.670 -7.002 1.00 50.33 O ATOM 0 H ASP A 53 -2.313 -3.560 -4.773 1.00 51.24 H new ATOM 0 HA ASP A 53 -3.733 -2.042 -6.592 1.00 12.30 H new ATOM 0 HB2 ASP A 53 -3.413 -4.570 -6.476 1.00 21.35 H new ATOM 0 HB3 ASP A 53 -4.680 -4.611 -5.266 1.00 21.35 H new ATOM 202 N PHE A 54 -5.122 -2.113 -3.645 1.00 0.42 N ATOM 203 CA PHE A 54 -6.189 -1.548 -2.826 1.00 22.43 C ATOM 204 C PHE A 54 -6.210 -0.026 -2.932 1.00 24.33 C ATOM 205 O PHE A 54 -7.095 0.551 -3.563 1.00 13.23 O ATOM 206 CB PHE A 54 -6.015 -1.967 -1.364 1.00 70.55 C ATOM 207 CG PHE A 54 -7.101 -1.457 -0.461 1.00 24.21 C ATOM 208 CD1 PHE A 54 -8.261 -2.189 -0.269 1.00 74.40 C ATOM 209 CD2 PHE A 54 -6.961 -0.245 0.195 1.00 15.14 C ATOM 210 CE1 PHE A 54 -9.262 -1.723 0.561 1.00 14.53 C ATOM 211 CE2 PHE A 54 -7.959 0.226 1.027 1.00 30.14 C ATOM 212 CZ PHE A 54 -9.111 -0.513 1.211 1.00 54.35 C ATOM 0 H PHE A 54 -4.394 -2.594 -3.116 1.00 0.42 H new ATOM 0 HA PHE A 54 -7.139 -1.933 -3.197 1.00 22.43 H new ATOM 0 HB2 PHE A 54 -5.987 -3.055 -1.307 1.00 70.55 H new ATOM 0 HB3 PHE A 54 -5.053 -1.604 -1.003 1.00 70.55 H new ATOM 0 HD1 PHE A 54 -8.384 -3.135 -0.774 1.00 74.40 H new ATOM 0 HD2 PHE A 54 -6.063 0.338 0.055 1.00 15.14 H new ATOM 0 HE1 PHE A 54 -10.162 -2.304 0.702 1.00 14.53 H new ATOM 0 HE2 PHE A 54 -7.838 1.172 1.533 1.00 30.14 H new ATOM 0 HZ PHE A 54 -9.892 -0.146 1.861 1.00 54.35 H new ATOM 222 N PHE A 55 -5.228 0.617 -2.310 1.00 21.15 N ATOM 223 CA PHE A 55 -5.132 2.072 -2.332 1.00 14.31 C ATOM 224 C PHE A 55 -5.132 2.595 -3.765 1.00 4.23 C ATOM 225 O PHE A 55 -5.525 3.733 -4.022 1.00 11.23 O ATOM 226 CB PHE A 55 -3.866 2.532 -1.607 1.00 12.41 C ATOM 227 CG PHE A 55 -4.043 2.676 -0.123 1.00 24.32 C ATOM 228 CD1 PHE A 55 -3.847 1.592 0.719 1.00 13.33 C ATOM 229 CD2 PHE A 55 -4.404 3.893 0.432 1.00 14.03 C ATOM 230 CE1 PHE A 55 -4.009 1.721 2.085 1.00 74.21 C ATOM 231 CE2 PHE A 55 -4.568 4.028 1.798 1.00 64.44 C ATOM 232 CZ PHE A 55 -4.369 2.940 2.626 1.00 73.40 C ATOM 0 H PHE A 55 -4.487 0.154 -1.784 1.00 21.15 H new ATOM 0 HA PHE A 55 -6.003 2.477 -1.817 1.00 14.31 H new ATOM 0 HB2 PHE A 55 -3.066 1.818 -1.802 1.00 12.41 H new ATOM 0 HB3 PHE A 55 -3.547 3.489 -2.021 1.00 12.41 H new ATOM 0 HD1 PHE A 55 -3.565 0.636 0.303 1.00 13.33 H new ATOM 0 HD2 PHE A 55 -4.559 4.747 -0.211 1.00 14.03 H new ATOM 0 HE1 PHE A 55 -3.854 0.869 2.730 1.00 74.21 H new ATOM 0 HE2 PHE A 55 -4.851 4.982 2.217 1.00 64.44 H new ATOM 0 HZ PHE A 55 -4.495 3.042 3.694 1.00 73.40 H new ATOM 242 N ARG A 56 -4.686 1.756 -4.694 1.00 64.10 N ATOM 243 CA ARG A 56 -4.631 2.133 -6.101 1.00 43.33 C ATOM 244 C ARG A 56 -6.017 2.500 -6.620 1.00 75.23 C ATOM 245 O ARG A 56 -6.155 3.292 -7.553 1.00 12.22 O ATOM 246 CB ARG A 56 -4.047 0.992 -6.935 1.00 41.15 C ATOM 247 CG ARG A 56 -2.528 0.939 -6.917 1.00 24.24 C ATOM 248 CD ARG A 56 -1.937 1.464 -8.215 1.00 45.23 C ATOM 249 NE ARG A 56 -2.281 0.619 -9.355 1.00 73.24 N ATOM 250 CZ ARG A 56 -2.243 1.035 -10.617 1.00 32.02 C ATOM 251 NH1 ARG A 56 -1.877 2.277 -10.898 1.00 3.31 N ATOM 252 NH2 ARG A 56 -2.572 0.206 -11.599 1.00 64.33 N ATOM 0 H ARG A 56 -4.357 0.811 -4.498 1.00 64.10 H new ATOM 0 HA ARG A 56 -3.985 3.006 -6.192 1.00 43.33 H new ATOM 0 HB2 ARG A 56 -4.439 0.045 -6.565 1.00 41.15 H new ATOM 0 HB3 ARG A 56 -4.386 1.096 -7.966 1.00 41.15 H new ATOM 0 HG2 ARG A 56 -2.152 1.528 -6.080 1.00 24.24 H new ATOM 0 HG3 ARG A 56 -2.201 -0.088 -6.756 1.00 24.24 H new ATOM 0 HD2 ARG A 56 -2.297 2.477 -8.393 1.00 45.23 H new ATOM 0 HD3 ARG A 56 -0.853 1.523 -8.122 1.00 45.23 H new ATOM 0 HE ARG A 56 -2.566 -0.343 -9.173 1.00 73.24 H new ATOM 0 HH11 ARG A 56 -1.623 2.917 -10.145 1.00 3.31 H new ATOM 0 HH12 ARG A 56 -1.849 2.593 -11.867 1.00 3.31 H new ATOM 0 HH21 ARG A 56 -2.854 -0.751 -11.386 1.00 64.33 H new ATOM 0 HH22 ARG A 56 -2.543 0.525 -12.567 1.00 64.33 H new ATOM 266 N LYS A 57 -7.045 1.916 -6.012 1.00 3.03 N ATOM 267 CA LYS A 57 -8.422 2.179 -6.411 1.00 2.14 C ATOM 268 C LYS A 57 -9.021 3.309 -5.581 1.00 13.31 C ATOM 269 O LYS A 57 -9.985 3.956 -5.996 1.00 44.11 O ATOM 270 CB LYS A 57 -9.270 0.915 -6.258 1.00 43.22 C ATOM 271 CG LYS A 57 -9.812 0.712 -4.854 1.00 42.20 C ATOM 272 CD LYS A 57 -9.839 -0.759 -4.473 1.00 71.22 C ATOM 273 CE LYS A 57 -9.790 -0.946 -2.965 1.00 1.24 C ATOM 274 NZ LYS A 57 -11.149 -1.125 -2.383 1.00 13.41 N ATOM 0 H LYS A 57 -6.949 1.256 -5.240 1.00 3.03 H new ATOM 0 HA LYS A 57 -8.419 2.482 -7.458 1.00 2.14 H new ATOM 0 HB2 LYS A 57 -10.105 0.961 -6.957 1.00 43.22 H new ATOM 0 HB3 LYS A 57 -8.669 0.049 -6.535 1.00 43.22 H new ATOM 0 HG2 LYS A 57 -9.196 1.262 -4.142 1.00 42.20 H new ATOM 0 HG3 LYS A 57 -10.819 1.124 -4.789 1.00 42.20 H new ATOM 0 HD2 LYS A 57 -10.743 -1.222 -4.869 1.00 71.22 H new ATOM 0 HD3 LYS A 57 -8.992 -1.270 -4.932 1.00 71.22 H new ATOM 0 HE2 LYS A 57 -9.176 -1.814 -2.727 1.00 1.24 H new ATOM 0 HE3 LYS A 57 -9.310 -0.081 -2.507 1.00 1.24 H new ATOM 0 HZ1 LYS A 57 -11.067 -1.334 -1.367 1.00 13.41 H new ATOM 0 HZ2 LYS A 57 -11.700 -0.253 -2.514 1.00 13.41 H new ATOM 0 HZ3 LYS A 57 -11.630 -1.914 -2.861 1.00 13.41 H new ATOM 288 N LEU A 58 -8.446 3.545 -4.407 1.00 15.41 N ATOM 289 CA LEU A 58 -8.924 4.599 -3.518 1.00 44.12 C ATOM 290 C LEU A 58 -8.814 5.965 -4.188 1.00 13.45 C ATOM 291 O LEU A 58 -9.469 6.924 -3.776 1.00 70.45 O ATOM 292 CB LEU A 58 -8.127 4.592 -2.213 1.00 4.54 C ATOM 293 CG LEU A 58 -8.721 3.771 -1.068 1.00 2.30 C ATOM 294 CD1 LEU A 58 -10.050 4.360 -0.622 1.00 3.44 C ATOM 295 CD2 LEU A 58 -8.892 2.319 -1.487 1.00 24.43 C ATOM 0 H LEU A 58 -7.648 3.021 -4.048 1.00 15.41 H new ATOM 0 HA LEU A 58 -9.974 4.407 -3.296 1.00 44.12 H new ATOM 0 HB2 LEU A 58 -7.127 4.214 -2.424 1.00 4.54 H new ATOM 0 HB3 LEU A 58 -8.014 5.622 -1.874 1.00 4.54 H new ATOM 0 HG LEU A 58 -8.031 3.806 -0.225 1.00 2.30 H new ATOM 0 HD11 LEU A 58 -10.457 3.762 0.193 1.00 3.44 H new ATOM 0 HD12 LEU A 58 -9.898 5.384 -0.281 1.00 3.44 H new ATOM 0 HD13 LEU A 58 -10.749 4.356 -1.459 1.00 3.44 H new ATOM 0 HD21 LEU A 58 -9.316 1.749 -0.660 1.00 24.43 H new ATOM 0 HD22 LEU A 58 -9.561 2.265 -2.346 1.00 24.43 H new ATOM 0 HD23 LEU A 58 -7.922 1.901 -1.756 1.00 24.43 H new ATOM 307 N GLY A 59 -7.984 6.048 -5.223 1.00 31.04 N ATOM 308 CA GLY A 59 -7.806 7.300 -5.933 1.00 52.41 C ATOM 309 C GLY A 59 -6.397 7.844 -5.806 1.00 74.43 C ATOM 310 O GLY A 59 -6.179 9.052 -5.902 1.00 12.01 O ATOM 0 H GLY A 59 -7.431 5.270 -5.582 1.00 31.04 H new ATOM 0 HA2 GLY A 59 -8.042 7.153 -6.987 1.00 52.41 H new ATOM 0 HA3 GLY A 59 -8.512 8.036 -5.548 1.00 52.41 H new ATOM 314 N TYR A 60 -5.438 6.951 -5.590 1.00 44.32 N ATOM 315 CA TYR A 60 -4.043 7.348 -5.446 1.00 3.33 C ATOM 316 C TYR A 60 -3.233 6.949 -6.676 1.00 41.21 C ATOM 317 O TYR A 60 -3.774 6.412 -7.643 1.00 3.35 O ATOM 318 CB TYR A 60 -3.436 6.712 -4.194 1.00 60.41 C ATOM 319 CG TYR A 60 -3.838 7.400 -2.910 1.00 11.44 C ATOM 320 CD1 TYR A 60 -3.322 8.646 -2.574 1.00 52.23 C ATOM 321 CD2 TYR A 60 -4.733 6.805 -2.031 1.00 35.44 C ATOM 322 CE1 TYR A 60 -3.686 9.278 -1.402 1.00 13.24 C ATOM 323 CE2 TYR A 60 -5.105 7.431 -0.856 1.00 31.42 C ATOM 324 CZ TYR A 60 -4.578 8.667 -0.546 1.00 11.35 C ATOM 325 OH TYR A 60 -4.945 9.293 0.624 1.00 64.24 O ATOM 0 H TYR A 60 -5.601 5.947 -5.511 1.00 44.32 H new ATOM 0 HA TYR A 60 -4.009 8.433 -5.347 1.00 3.33 H new ATOM 0 HB2 TYR A 60 -3.738 5.666 -4.146 1.00 60.41 H new ATOM 0 HB3 TYR A 60 -2.349 6.727 -4.280 1.00 60.41 H new ATOM 0 HD1 TYR A 60 -2.624 9.128 -3.242 1.00 52.23 H new ATOM 0 HD2 TYR A 60 -5.146 5.836 -2.269 1.00 35.44 H new ATOM 0 HE1 TYR A 60 -3.274 10.246 -1.157 1.00 13.24 H new ATOM 0 HE2 TYR A 60 -5.804 6.955 -0.185 1.00 31.42 H new ATOM 0 HH TYR A 60 -5.581 8.729 1.111 1.00 64.24 H new ATOM 335 N SER A 61 -1.931 7.216 -6.632 1.00 23.51 N ATOM 336 CA SER A 61 -1.045 6.888 -7.743 1.00 14.51 C ATOM 337 C SER A 61 -0.148 5.706 -7.392 1.00 22.31 C ATOM 338 O SER A 61 0.296 5.565 -6.253 1.00 14.34 O ATOM 339 CB SER A 61 -0.188 8.100 -8.114 1.00 31.01 C ATOM 340 OG SER A 61 -0.421 8.499 -9.454 1.00 20.44 O ATOM 0 H SER A 61 -1.467 7.659 -5.839 1.00 23.51 H new ATOM 0 HA SER A 61 -1.662 6.612 -8.598 1.00 14.51 H new ATOM 0 HB2 SER A 61 -0.412 8.927 -7.441 1.00 31.01 H new ATOM 0 HB3 SER A 61 0.866 7.858 -7.982 1.00 31.01 H new ATOM 0 HG SER A 61 0.137 9.276 -9.666 1.00 20.44 H new ATOM 346 N SER A 62 0.114 4.857 -8.380 1.00 21.21 N ATOM 347 CA SER A 62 0.955 3.682 -8.177 1.00 14.13 C ATOM 348 C SER A 62 2.329 4.084 -7.651 1.00 24.10 C ATOM 349 O SER A 62 2.867 3.453 -6.740 1.00 34.42 O ATOM 350 CB SER A 62 1.104 2.903 -9.485 1.00 22.33 C ATOM 351 OG SER A 62 1.155 3.778 -10.597 1.00 43.22 O ATOM 0 H SER A 62 -0.244 4.960 -9.330 1.00 21.21 H new ATOM 0 HA SER A 62 0.474 3.044 -7.436 1.00 14.13 H new ATOM 0 HB2 SER A 62 2.011 2.300 -9.451 1.00 22.33 H new ATOM 0 HB3 SER A 62 0.267 2.214 -9.599 1.00 22.33 H new ATOM 0 HG SER A 62 1.252 3.255 -11.420 1.00 43.22 H new ATOM 357 N SER A 63 2.895 5.137 -8.233 1.00 30.44 N ATOM 358 CA SER A 63 4.209 5.621 -7.826 1.00 1.21 C ATOM 359 C SER A 63 4.199 6.057 -6.364 1.00 44.12 C ATOM 360 O SER A 63 5.241 6.092 -5.709 1.00 75.41 O ATOM 361 CB SER A 63 4.643 6.788 -8.715 1.00 22.33 C ATOM 362 OG SER A 63 5.360 6.327 -9.847 1.00 54.11 O ATOM 0 H SER A 63 2.464 5.671 -8.988 1.00 30.44 H new ATOM 0 HA SER A 63 4.921 4.803 -7.938 1.00 1.21 H new ATOM 0 HB2 SER A 63 3.766 7.348 -9.039 1.00 22.33 H new ATOM 0 HB3 SER A 63 5.265 7.475 -8.141 1.00 22.33 H new ATOM 0 HG SER A 63 5.625 7.091 -10.400 1.00 54.11 H new ATOM 368 N GLU A 64 3.015 6.389 -5.860 1.00 54.31 N ATOM 369 CA GLU A 64 2.869 6.824 -4.476 1.00 34.34 C ATOM 370 C GLU A 64 2.751 5.625 -3.538 1.00 50.21 C ATOM 371 O GLU A 64 3.534 5.480 -2.599 1.00 74.30 O ATOM 372 CB GLU A 64 1.641 7.724 -4.327 1.00 54.04 C ATOM 373 CG GLU A 64 1.642 8.915 -5.270 1.00 53.52 C ATOM 374 CD GLU A 64 1.788 10.237 -4.541 1.00 22.12 C ATOM 375 OE1 GLU A 64 1.090 10.433 -3.523 1.00 44.33 O ATOM 376 OE2 GLU A 64 2.599 11.075 -4.987 1.00 24.52 O ATOM 0 H GLU A 64 2.143 6.365 -6.389 1.00 54.31 H new ATOM 0 HA GLU A 64 3.760 7.390 -4.205 1.00 34.34 H new ATOM 0 HB2 GLU A 64 0.743 7.132 -4.504 1.00 54.04 H new ATOM 0 HB3 GLU A 64 1.588 8.085 -3.300 1.00 54.04 H new ATOM 0 HG2 GLU A 64 2.458 8.807 -5.985 1.00 53.52 H new ATOM 0 HG3 GLU A 64 0.715 8.921 -5.843 1.00 53.52 H new ATOM 384 N ILE A 65 1.768 4.771 -3.801 1.00 23.11 N ATOM 385 CA ILE A 65 1.548 3.586 -2.982 1.00 71.50 C ATOM 386 C ILE A 65 2.741 2.639 -3.052 1.00 45.35 C ATOM 387 O ILE A 65 3.300 2.248 -2.027 1.00 13.33 O ATOM 388 CB ILE A 65 0.280 2.828 -3.418 1.00 0.30 C ATOM 389 CG1 ILE A 65 -0.948 3.733 -3.296 1.00 52.23 C ATOM 390 CG2 ILE A 65 0.102 1.570 -2.582 1.00 34.13 C ATOM 391 CD1 ILE A 65 -2.065 3.368 -4.250 1.00 64.44 C ATOM 0 H ILE A 65 1.112 4.878 -4.574 1.00 23.11 H new ATOM 0 HA ILE A 65 1.421 3.931 -1.956 1.00 71.50 H new ATOM 0 HB ILE A 65 0.390 2.535 -4.462 1.00 0.30 H new ATOM 0 HG12 ILE A 65 -1.324 3.686 -2.274 1.00 52.23 H new ATOM 0 HG13 ILE A 65 -0.648 4.765 -3.478 1.00 52.23 H new ATOM 0 HG21 ILE A 65 -0.798 1.045 -2.902 1.00 34.13 H new ATOM 0 HG22 ILE A 65 0.967 0.920 -2.714 1.00 34.13 H new ATOM 0 HG23 ILE A 65 0.009 1.842 -1.531 1.00 34.13 H new ATOM 0 HD11 ILE A 65 -2.903 4.051 -4.108 1.00 64.44 H new ATOM 0 HD12 ILE A 65 -1.706 3.443 -5.276 1.00 64.44 H new ATOM 0 HD13 ILE A 65 -2.392 2.347 -4.054 1.00 64.44 H new ATOM 403 N HIS A 66 3.130 2.276 -4.270 1.00 71.14 N ATOM 404 CA HIS A 66 4.259 1.376 -4.476 1.00 64.00 C ATOM 405 C HIS A 66 5.516 1.919 -3.800 1.00 35.21 C ATOM 406 O HIS A 66 6.414 1.159 -3.438 1.00 4.34 O ATOM 407 CB HIS A 66 4.516 1.178 -5.970 1.00 44.40 C ATOM 408 CG HIS A 66 5.095 -0.162 -6.306 1.00 11.10 C ATOM 409 ND1 HIS A 66 6.440 -0.447 -6.206 1.00 13.01 N ATOM 410 CD2 HIS A 66 4.502 -1.298 -6.742 1.00 4.43 C ATOM 411 CE1 HIS A 66 6.650 -1.700 -6.567 1.00 3.15 C ATOM 412 NE2 HIS A 66 5.490 -2.239 -6.896 1.00 73.13 N ATOM 0 H HIS A 66 2.680 2.591 -5.129 1.00 71.14 H new ATOM 0 HA HIS A 66 4.011 0.414 -4.027 1.00 64.00 H new ATOM 0 HB2 HIS A 66 3.579 1.306 -6.512 1.00 44.40 H new ATOM 0 HB3 HIS A 66 5.195 1.956 -6.320 1.00 44.40 H new ATOM 0 HD2 HIS A 66 3.448 -1.438 -6.933 1.00 4.43 H new ATOM 0 HE1 HIS A 66 7.608 -2.199 -6.589 1.00 3.15 H new ATOM 0 HE2 HIS A 66 5.351 -3.198 -7.213 1.00 73.13 H new ATOM 421 N SER A 67 5.571 3.237 -3.635 1.00 31.42 N ATOM 422 CA SER A 67 6.718 3.881 -3.006 1.00 41.02 C ATOM 423 C SER A 67 6.700 3.670 -1.495 1.00 63.33 C ATOM 424 O SER A 67 7.594 3.035 -0.935 1.00 54.32 O ATOM 425 CB SER A 67 6.726 5.378 -3.324 1.00 24.55 C ATOM 426 OG SER A 67 7.369 6.112 -2.296 1.00 51.44 O ATOM 0 H SER A 67 4.835 3.879 -3.928 1.00 31.42 H new ATOM 0 HA SER A 67 7.624 3.426 -3.407 1.00 41.02 H new ATOM 0 HB2 SER A 67 7.236 5.549 -4.272 1.00 24.55 H new ATOM 0 HB3 SER A 67 5.703 5.733 -3.444 1.00 24.55 H new ATOM 0 HG SER A 67 7.363 7.066 -2.522 1.00 51.44 H new ATOM 432 N VAL A 68 5.675 4.207 -0.842 1.00 72.21 N ATOM 433 CA VAL A 68 5.538 4.077 0.604 1.00 35.12 C ATOM 434 C VAL A 68 5.623 2.617 1.036 1.00 64.14 C ATOM 435 O VAL A 68 6.188 2.300 2.083 1.00 25.21 O ATOM 436 CB VAL A 68 4.204 4.669 1.097 1.00 53.22 C ATOM 437 CG1 VAL A 68 4.188 6.178 0.909 1.00 4.33 C ATOM 438 CG2 VAL A 68 3.033 4.021 0.373 1.00 43.31 C ATOM 0 H VAL A 68 4.927 4.736 -1.291 1.00 72.21 H new ATOM 0 HA VAL A 68 6.362 4.634 1.051 1.00 35.12 H new ATOM 0 HB VAL A 68 4.105 4.458 2.162 1.00 53.22 H new ATOM 0 HG11 VAL A 68 3.238 6.579 1.263 1.00 4.33 H new ATOM 0 HG12 VAL A 68 5.004 6.624 1.477 1.00 4.33 H new ATOM 0 HG13 VAL A 68 4.310 6.414 -0.148 1.00 4.33 H new ATOM 0 HG21 VAL A 68 2.099 4.451 0.734 1.00 43.31 H new ATOM 0 HG22 VAL A 68 3.124 4.199 -0.699 1.00 43.31 H new ATOM 0 HG23 VAL A 68 3.036 2.948 0.564 1.00 43.31 H new ATOM 448 N LEU A 69 5.058 1.732 0.223 1.00 51.04 N ATOM 449 CA LEU A 69 5.070 0.303 0.519 1.00 11.20 C ATOM 450 C LEU A 69 6.481 -0.265 0.402 1.00 34.52 C ATOM 451 O LEU A 69 6.835 -1.219 1.095 1.00 53.41 O ATOM 452 CB LEU A 69 4.127 -0.442 -0.427 1.00 42.10 C ATOM 453 CG LEU A 69 2.736 -0.757 0.123 1.00 73.24 C ATOM 454 CD1 LEU A 69 2.823 -1.788 1.237 1.00 70.42 C ATOM 455 CD2 LEU A 69 2.059 0.511 0.620 1.00 51.54 C ATOM 0 H LEU A 69 4.585 1.978 -0.647 1.00 51.04 H new ATOM 0 HA LEU A 69 4.727 0.166 1.545 1.00 11.20 H new ATOM 0 HB2 LEU A 69 4.011 0.151 -1.334 1.00 42.10 H new ATOM 0 HB3 LEU A 69 4.602 -1.379 -0.717 1.00 42.10 H new ATOM 0 HG LEU A 69 2.134 -1.174 -0.684 1.00 73.24 H new ATOM 0 HD11 LEU A 69 1.823 -1.999 1.616 1.00 70.42 H new ATOM 0 HD12 LEU A 69 3.266 -2.706 0.850 1.00 70.42 H new ATOM 0 HD13 LEU A 69 3.443 -1.399 2.045 1.00 70.42 H new ATOM 0 HD21 LEU A 69 1.070 0.267 1.008 1.00 51.54 H new ATOM 0 HD22 LEU A 69 2.660 0.958 1.412 1.00 51.54 H new ATOM 0 HD23 LEU A 69 1.962 1.218 -0.204 1.00 51.54 H new ATOM 467 N GLN A 70 7.281 0.329 -0.478 1.00 30.41 N ATOM 468 CA GLN A 70 8.654 -0.119 -0.683 1.00 72.24 C ATOM 469 C GLN A 70 9.557 0.361 0.447 1.00 63.30 C ATOM 470 O GLN A 70 10.488 -0.338 0.851 1.00 10.12 O ATOM 471 CB GLN A 70 9.182 0.390 -2.026 1.00 42.21 C ATOM 472 CG GLN A 70 10.670 0.153 -2.223 1.00 4.21 C ATOM 473 CD GLN A 70 11.046 -1.313 -2.129 1.00 0.35 C ATOM 474 OE1 GLN A 70 10.477 -2.156 -2.822 1.00 23.51 O ATOM 475 NE2 GLN A 70 12.009 -1.623 -1.268 1.00 74.25 N ATOM 0 H GLN A 70 7.003 1.120 -1.059 1.00 30.41 H new ATOM 0 HA GLN A 70 8.658 -1.209 -0.688 1.00 72.24 H new ATOM 0 HB2 GLN A 70 8.635 -0.100 -2.831 1.00 42.21 H new ATOM 0 HB3 GLN A 70 8.979 1.458 -2.106 1.00 42.21 H new ATOM 0 HG2 GLN A 70 10.969 0.539 -3.197 1.00 4.21 H new ATOM 0 HG3 GLN A 70 11.226 0.715 -1.473 1.00 4.21 H new ATOM 0 HE21 GLN A 70 12.453 -0.891 -0.714 1.00 74.25 H new ATOM 0 HE22 GLN A 70 12.304 -2.593 -1.161 1.00 74.25 H new ATOM 484 N LYS A 71 9.279 1.556 0.955 1.00 54.22 N ATOM 485 CA LYS A 71 10.065 2.130 2.040 1.00 62.25 C ATOM 486 C LYS A 71 9.623 1.571 3.388 1.00 30.21 C ATOM 487 O LYS A 71 10.410 1.505 4.333 1.00 51.22 O ATOM 488 CB LYS A 71 9.936 3.655 2.041 1.00 52.34 C ATOM 489 CG LYS A 71 11.128 4.367 2.656 1.00 15.34 C ATOM 490 CD LYS A 71 11.088 5.861 2.382 1.00 50.03 C ATOM 491 CE LYS A 71 11.749 6.202 1.055 1.00 63.42 C ATOM 492 NZ LYS A 71 13.228 6.326 1.188 1.00 35.43 N ATOM 0 H LYS A 71 8.513 2.147 0.632 1.00 54.22 H new ATOM 0 HA LYS A 71 11.109 1.860 1.880 1.00 62.25 H new ATOM 0 HB2 LYS A 71 9.807 4.001 1.015 1.00 52.34 H new ATOM 0 HB3 LYS A 71 9.035 3.934 2.587 1.00 52.34 H new ATOM 0 HG2 LYS A 71 11.141 4.194 3.732 1.00 15.34 H new ATOM 0 HG3 LYS A 71 12.050 3.947 2.255 1.00 15.34 H new ATOM 0 HD2 LYS A 71 10.053 6.203 2.373 1.00 50.03 H new ATOM 0 HD3 LYS A 71 11.592 6.394 3.188 1.00 50.03 H new ATOM 0 HE2 LYS A 71 11.514 5.430 0.323 1.00 63.42 H new ATOM 0 HE3 LYS A 71 11.339 7.137 0.675 1.00 63.42 H new ATOM 0 HZ1 LYS A 71 13.641 6.559 0.263 1.00 35.43 H new ATOM 0 HZ2 LYS A 71 13.453 7.080 1.868 1.00 35.43 H new ATOM 0 HZ3 LYS A 71 13.623 5.425 1.527 1.00 35.43 H new ATOM 506 N LEU A 72 8.360 1.167 3.469 1.00 11.04 N ATOM 507 CA LEU A 72 7.812 0.612 4.702 1.00 60.32 C ATOM 508 C LEU A 72 8.047 -0.894 4.772 1.00 24.11 C ATOM 509 O LEU A 72 8.671 -1.392 5.707 1.00 22.35 O ATOM 510 CB LEU A 72 6.315 0.911 4.798 1.00 31.42 C ATOM 511 CG LEU A 72 5.941 2.317 5.269 1.00 35.52 C ATOM 512 CD1 LEU A 72 4.639 2.766 4.623 1.00 32.11 C ATOM 513 CD2 LEU A 72 5.827 2.359 6.786 1.00 44.05 C ATOM 0 H LEU A 72 7.696 1.213 2.696 1.00 11.04 H new ATOM 0 HA LEU A 72 8.324 1.081 5.542 1.00 60.32 H new ATOM 0 HB2 LEU A 72 5.868 0.747 3.817 1.00 31.42 H new ATOM 0 HB3 LEU A 72 5.863 0.189 5.479 1.00 31.42 H new ATOM 0 HG LEU A 72 6.731 3.004 4.965 1.00 35.52 H new ATOM 0 HD11 LEU A 72 4.388 3.769 4.969 1.00 32.11 H new ATOM 0 HD12 LEU A 72 4.755 2.775 3.539 1.00 32.11 H new ATOM 0 HD13 LEU A 72 3.840 2.077 4.897 1.00 32.11 H new ATOM 0 HD21 LEU A 72 5.560 3.367 7.103 1.00 44.05 H new ATOM 0 HD22 LEU A 72 5.057 1.660 7.112 1.00 44.05 H new ATOM 0 HD23 LEU A 72 6.782 2.080 7.231 1.00 44.05 H new ATOM 525 N GLY A 73 7.544 -1.613 3.773 1.00 22.22 N ATOM 526 CA GLY A 73 7.711 -3.055 3.739 1.00 45.32 C ATOM 527 C GLY A 73 6.485 -3.793 4.239 1.00 63.11 C ATOM 528 O GLY A 73 5.359 -3.462 3.869 1.00 70.14 O ATOM 0 H GLY A 73 7.024 -1.223 2.987 1.00 22.22 H new ATOM 0 HA2 GLY A 73 7.929 -3.368 2.718 1.00 45.32 H new ATOM 0 HA3 GLY A 73 8.572 -3.332 4.348 1.00 45.32 H new ATOM 532 N VAL A 74 6.704 -4.797 5.082 1.00 63.21 N ATOM 533 CA VAL A 74 5.608 -5.585 5.632 1.00 71.41 C ATOM 534 C VAL A 74 5.225 -5.097 7.025 1.00 4.13 C ATOM 535 O VAL A 74 4.113 -5.335 7.492 1.00 30.34 O ATOM 536 CB VAL A 74 5.973 -7.080 5.706 1.00 14.24 C ATOM 537 CG1 VAL A 74 4.777 -7.900 6.165 1.00 13.52 C ATOM 538 CG2 VAL A 74 6.482 -7.571 4.360 1.00 21.30 C ATOM 0 H VAL A 74 7.630 -5.084 5.399 1.00 63.21 H new ATOM 0 HA VAL A 74 4.759 -5.459 4.960 1.00 71.41 H new ATOM 0 HB VAL A 74 6.771 -7.206 6.438 1.00 14.24 H new ATOM 0 HG11 VAL A 74 5.054 -8.953 6.211 1.00 13.52 H new ATOM 0 HG12 VAL A 74 4.463 -7.564 7.153 1.00 13.52 H new ATOM 0 HG13 VAL A 74 3.956 -7.771 5.460 1.00 13.52 H new ATOM 0 HG21 VAL A 74 6.735 -8.629 4.431 1.00 21.30 H new ATOM 0 HG22 VAL A 74 5.707 -7.433 3.606 1.00 21.30 H new ATOM 0 HG23 VAL A 74 7.369 -7.004 4.077 1.00 21.30 H new ATOM 548 N GLN A 75 6.156 -4.412 7.682 1.00 72.10 N ATOM 549 CA GLN A 75 5.916 -3.889 9.021 1.00 21.24 C ATOM 550 C GLN A 75 4.846 -2.803 8.999 1.00 31.43 C ATOM 551 O GLN A 75 4.207 -2.528 10.014 1.00 53.42 O ATOM 552 CB GLN A 75 7.212 -3.333 9.615 1.00 51.24 C ATOM 553 CG GLN A 75 7.794 -2.174 8.822 1.00 12.41 C ATOM 554 CD GLN A 75 9.081 -1.644 9.424 1.00 53.01 C ATOM 555 OE1 GLN A 75 9.070 -0.687 10.199 1.00 34.43 O ATOM 556 NE2 GLN A 75 10.200 -2.264 9.069 1.00 51.20 N ATOM 0 H GLN A 75 7.083 -4.207 7.309 1.00 72.10 H new ATOM 0 HA GLN A 75 5.561 -4.709 9.645 1.00 21.24 H new ATOM 0 HB2 GLN A 75 7.022 -3.005 10.637 1.00 51.24 H new ATOM 0 HB3 GLN A 75 7.950 -4.133 9.669 1.00 51.24 H new ATOM 0 HG2 GLN A 75 7.982 -2.497 7.798 1.00 12.41 H new ATOM 0 HG3 GLN A 75 7.062 -1.368 8.772 1.00 12.41 H new ATOM 0 HE21 GLN A 75 10.163 -3.053 8.424 1.00 51.20 H new ATOM 0 HE22 GLN A 75 11.097 -1.951 9.441 1.00 51.20 H new ATOM 565 N ALA A 76 4.656 -2.192 7.835 1.00 14.42 N ATOM 566 CA ALA A 76 3.661 -1.137 7.680 1.00 20.21 C ATOM 567 C ALA A 76 2.299 -1.587 8.197 1.00 61.24 C ATOM 568 O ALA A 76 2.093 -2.765 8.487 1.00 14.15 O ATOM 569 CB ALA A 76 3.562 -0.715 6.222 1.00 22.22 C ATOM 0 H ALA A 76 5.177 -2.409 6.985 1.00 14.42 H new ATOM 0 HA ALA A 76 3.980 -0.280 8.273 1.00 20.21 H new ATOM 0 HB1 ALA A 76 2.816 0.073 6.121 1.00 22.22 H new ATOM 0 HB2 ALA A 76 4.530 -0.344 5.884 1.00 22.22 H new ATOM 0 HB3 ALA A 76 3.270 -1.571 5.614 1.00 22.22 H new ATOM 575 N ASP A 77 1.372 -0.641 8.309 1.00 75.22 N ATOM 576 CA ASP A 77 0.029 -0.941 8.789 1.00 34.22 C ATOM 577 C ASP A 77 -1.014 -0.121 8.037 1.00 62.45 C ATOM 578 O ASP A 77 -0.696 0.903 7.431 1.00 74.51 O ATOM 579 CB ASP A 77 -0.073 -0.663 10.290 1.00 64.12 C ATOM 580 CG ASP A 77 1.218 -0.967 11.024 1.00 24.03 C ATOM 581 OD1 ASP A 77 2.116 -0.098 11.032 1.00 52.35 O ATOM 582 OD2 ASP A 77 1.332 -2.074 11.591 1.00 14.42 O ATOM 0 H ASP A 77 1.527 0.339 8.074 1.00 75.22 H new ATOM 0 HA ASP A 77 -0.166 -1.998 8.608 1.00 34.22 H new ATOM 0 HB2 ASP A 77 -0.338 0.383 10.446 1.00 64.12 H new ATOM 0 HB3 ASP A 77 -0.878 -1.263 10.714 1.00 64.12 H new ATOM 588 N THR A 78 -2.262 -0.580 8.076 1.00 43.25 N ATOM 589 CA THR A 78 -3.351 0.109 7.395 1.00 52.31 C ATOM 590 C THR A 78 -3.390 1.586 7.774 1.00 5.15 C ATOM 591 O THR A 78 -3.810 2.428 6.983 1.00 51.51 O ATOM 592 CB THR A 78 -4.713 -0.529 7.725 1.00 31.24 C ATOM 593 OG1 THR A 78 -4.703 -1.915 7.368 1.00 32.33 O ATOM 594 CG2 THR A 78 -5.838 0.183 6.988 1.00 65.21 C ATOM 0 H THR A 78 -2.543 -1.426 8.572 1.00 43.25 H new ATOM 0 HA THR A 78 -3.164 0.016 6.325 1.00 52.31 H new ATOM 0 HB THR A 78 -4.885 -0.432 8.797 1.00 31.24 H new ATOM 0 HG1 THR A 78 -5.572 -2.314 7.582 1.00 32.33 H new ATOM 0 HG21 THR A 78 -6.790 -0.286 7.237 1.00 65.21 H new ATOM 0 HG22 THR A 78 -5.861 1.232 7.285 1.00 65.21 H new ATOM 0 HG23 THR A 78 -5.670 0.114 5.913 1.00 65.21 H new ATOM 602 N ASN A 79 -2.946 1.892 8.989 1.00 11.14 N ATOM 603 CA ASN A 79 -2.930 3.267 9.473 1.00 51.45 C ATOM 604 C ASN A 79 -1.717 4.019 8.934 1.00 53.11 C ATOM 605 O ASN A 79 -1.847 5.097 8.354 1.00 51.52 O ATOM 606 CB ASN A 79 -2.922 3.293 11.002 1.00 15.12 C ATOM 607 CG ASN A 79 -3.425 4.610 11.562 1.00 34.41 C ATOM 608 OD1 ASN A 79 -2.720 5.617 11.535 1.00 3.45 O ATOM 609 ND2 ASN A 79 -4.652 4.605 12.072 1.00 2.10 N ATOM 0 H ASN A 79 -2.593 1.206 9.656 1.00 11.14 H new ATOM 0 HA ASN A 79 -3.832 3.762 9.114 1.00 51.45 H new ATOM 0 HB2 ASN A 79 -3.543 2.480 11.379 1.00 15.12 H new ATOM 0 HB3 ASN A 79 -1.908 3.113 11.360 1.00 15.12 H new ATOM 0 HD21 ASN A 79 -5.045 5.461 12.463 1.00 2.10 H new ATOM 0 HD22 ASN A 79 -5.200 3.745 12.073 1.00 2.10 H new ATOM 616 N THR A 80 -0.535 3.443 9.130 1.00 33.34 N ATOM 617 CA THR A 80 0.702 4.057 8.665 1.00 33.15 C ATOM 618 C THR A 80 0.611 4.429 7.190 1.00 31.11 C ATOM 619 O THR A 80 0.980 5.534 6.794 1.00 24.10 O ATOM 620 CB THR A 80 1.907 3.120 8.873 1.00 32.01 C ATOM 621 OG1 THR A 80 2.052 2.810 10.264 1.00 14.23 O ATOM 622 CG2 THR A 80 3.186 3.760 8.356 1.00 55.44 C ATOM 0 H THR A 80 -0.409 2.551 9.608 1.00 33.34 H new ATOM 0 HA THR A 80 0.847 4.961 9.256 1.00 33.15 H new ATOM 0 HB THR A 80 1.726 2.203 8.313 1.00 32.01 H new ATOM 0 HG1 THR A 80 2.041 1.838 10.385 1.00 14.23 H new ATOM 0 HG21 THR A 80 4.023 3.080 8.514 1.00 55.44 H new ATOM 0 HG22 THR A 80 3.084 3.969 7.291 1.00 55.44 H new ATOM 0 HG23 THR A 80 3.369 4.691 8.892 1.00 55.44 H new ATOM 630 N VAL A 81 0.116 3.499 6.380 1.00 74.21 N ATOM 631 CA VAL A 81 -0.026 3.730 4.947 1.00 14.11 C ATOM 632 C VAL A 81 -0.772 5.031 4.672 1.00 54.14 C ATOM 633 O VAL A 81 -0.289 5.892 3.935 1.00 55.24 O ATOM 634 CB VAL A 81 -0.771 2.569 4.261 1.00 1.25 C ATOM 635 CG1 VAL A 81 -0.811 2.775 2.756 1.00 65.23 C ATOM 636 CG2 VAL A 81 -0.119 1.239 4.610 1.00 61.32 C ATOM 0 H VAL A 81 -0.194 2.578 6.691 1.00 74.21 H new ATOM 0 HA VAL A 81 0.981 3.798 4.536 1.00 14.11 H new ATOM 0 HB VAL A 81 -1.798 2.551 4.627 1.00 1.25 H new ATOM 0 HG11 VAL A 81 -1.341 1.945 2.289 1.00 65.23 H new ATOM 0 HG12 VAL A 81 -1.327 3.708 2.530 1.00 65.23 H new ATOM 0 HG13 VAL A 81 0.207 2.820 2.368 1.00 65.23 H new ATOM 0 HG21 VAL A 81 -0.658 0.429 4.117 1.00 61.32 H new ATOM 0 HG22 VAL A 81 0.918 1.243 4.274 1.00 61.32 H new ATOM 0 HG23 VAL A 81 -0.150 1.091 5.689 1.00 61.32 H new ATOM 646 N LEU A 82 -1.952 5.167 5.267 1.00 3.04 N ATOM 647 CA LEU A 82 -2.766 6.364 5.087 1.00 62.04 C ATOM 648 C LEU A 82 -1.979 7.618 5.453 1.00 11.54 C ATOM 649 O LEU A 82 -1.886 8.558 4.665 1.00 72.23 O ATOM 650 CB LEU A 82 -4.033 6.276 5.939 1.00 1.33 C ATOM 651 CG LEU A 82 -4.923 5.057 5.695 1.00 51.44 C ATOM 652 CD1 LEU A 82 -5.664 4.674 6.967 1.00 41.41 C ATOM 653 CD2 LEU A 82 -5.905 5.332 4.565 1.00 33.11 C ATOM 0 H LEU A 82 -2.366 4.463 5.878 1.00 3.04 H new ATOM 0 HA LEU A 82 -3.047 6.428 4.036 1.00 62.04 H new ATOM 0 HB2 LEU A 82 -3.742 6.284 6.989 1.00 1.33 H new ATOM 0 HB3 LEU A 82 -4.626 7.174 5.766 1.00 1.33 H new ATOM 0 HG LEU A 82 -4.289 4.220 5.403 1.00 51.44 H new ATOM 0 HD11 LEU A 82 -6.292 3.805 6.774 1.00 41.41 H new ATOM 0 HD12 LEU A 82 -4.944 4.435 7.750 1.00 41.41 H new ATOM 0 HD13 LEU A 82 -6.287 5.508 7.290 1.00 41.41 H new ATOM 0 HD21 LEU A 82 -6.531 4.454 4.405 1.00 33.11 H new ATOM 0 HD22 LEU A 82 -6.534 6.182 4.828 1.00 33.11 H new ATOM 0 HD23 LEU A 82 -5.355 5.557 3.651 1.00 33.11 H new ATOM 665 N GLY A 83 -1.411 7.625 6.655 1.00 25.31 N ATOM 666 CA GLY A 83 -0.636 8.768 7.104 1.00 74.43 C ATOM 667 C GLY A 83 0.434 9.170 6.110 1.00 60.45 C ATOM 668 O GLY A 83 0.637 10.355 5.853 1.00 22.31 O ATOM 0 H GLY A 83 -1.473 6.860 7.326 1.00 25.31 H new ATOM 0 HA2 GLY A 83 -1.305 9.612 7.274 1.00 74.43 H new ATOM 0 HA3 GLY A 83 -0.169 8.533 8.060 1.00 74.43 H new ATOM 672 N GLU A 84 1.122 8.178 5.550 1.00 14.11 N ATOM 673 CA GLU A 84 2.180 8.436 4.580 1.00 54.02 C ATOM 674 C GLU A 84 1.663 9.289 3.424 1.00 32.13 C ATOM 675 O GLU A 84 2.384 10.129 2.887 1.00 4.21 O ATOM 676 CB GLU A 84 2.743 7.118 4.043 1.00 73.31 C ATOM 677 CG GLU A 84 3.565 6.348 5.063 1.00 51.14 C ATOM 678 CD GLU A 84 4.893 7.015 5.365 1.00 71.03 C ATOM 679 OE1 GLU A 84 5.572 7.442 4.409 1.00 53.35 O ATOM 680 OE2 GLU A 84 5.252 7.109 6.557 1.00 21.33 O ATOM 0 H GLU A 84 0.965 7.190 5.751 1.00 14.11 H new ATOM 0 HA GLU A 84 2.975 8.984 5.086 1.00 54.02 H new ATOM 0 HB2 GLU A 84 1.918 6.491 3.705 1.00 73.31 H new ATOM 0 HB3 GLU A 84 3.363 7.326 3.171 1.00 73.31 H new ATOM 0 HG2 GLU A 84 2.993 6.251 5.986 1.00 51.14 H new ATOM 0 HG3 GLU A 84 3.745 5.339 4.692 1.00 51.14 H new ATOM 688 N LEU A 85 0.409 9.066 3.049 1.00 73.45 N ATOM 689 CA LEU A 85 -0.206 9.812 1.956 1.00 14.32 C ATOM 690 C LEU A 85 -0.850 11.097 2.469 1.00 12.14 C ATOM 691 O LEU A 85 -1.000 12.068 1.729 1.00 44.14 O ATOM 692 CB LEU A 85 -1.255 8.951 1.250 1.00 32.23 C ATOM 693 CG LEU A 85 -0.856 7.502 0.972 1.00 31.31 C ATOM 694 CD1 LEU A 85 -2.081 6.666 0.635 1.00 21.33 C ATOM 695 CD2 LEU A 85 0.164 7.436 -0.155 1.00 74.10 C ATOM 0 H LEU A 85 -0.202 8.375 3.485 1.00 73.45 H new ATOM 0 HA LEU A 85 0.577 10.077 1.245 1.00 14.32 H new ATOM 0 HB2 LEU A 85 -2.161 8.948 1.856 1.00 32.23 H new ATOM 0 HB3 LEU A 85 -1.508 9.426 0.302 1.00 32.23 H new ATOM 0 HG LEU A 85 -0.399 7.092 1.873 1.00 31.31 H new ATOM 0 HD11 LEU A 85 -1.777 5.637 0.440 1.00 21.33 H new ATOM 0 HD12 LEU A 85 -2.777 6.686 1.474 1.00 21.33 H new ATOM 0 HD13 LEU A 85 -2.568 7.074 -0.251 1.00 21.33 H new ATOM 0 HD21 LEU A 85 0.436 6.397 -0.339 1.00 74.10 H new ATOM 0 HD22 LEU A 85 -0.266 7.864 -1.060 1.00 74.10 H new ATOM 0 HD23 LEU A 85 1.054 8.000 0.126 1.00 74.10 H new ATOM 707 N VAL A 86 -1.227 11.095 3.744 1.00 14.25 N ATOM 708 CA VAL A 86 -1.852 12.262 4.358 1.00 45.21 C ATOM 709 C VAL A 86 -0.882 13.437 4.416 1.00 2.31 C ATOM 710 O VAL A 86 -1.295 14.595 4.473 1.00 72.04 O ATOM 711 CB VAL A 86 -2.346 11.949 5.783 1.00 61.13 C ATOM 712 CG1 VAL A 86 -2.948 13.190 6.424 1.00 22.23 C ATOM 713 CG2 VAL A 86 -3.354 10.810 5.757 1.00 34.23 C ATOM 0 H VAL A 86 -1.111 10.299 4.372 1.00 14.25 H new ATOM 0 HA VAL A 86 -2.706 12.529 3.735 1.00 45.21 H new ATOM 0 HB VAL A 86 -1.493 11.636 6.385 1.00 61.13 H new ATOM 0 HG11 VAL A 86 -3.291 12.950 7.430 1.00 22.23 H new ATOM 0 HG12 VAL A 86 -2.194 13.975 6.476 1.00 22.23 H new ATOM 0 HG13 VAL A 86 -3.791 13.536 5.826 1.00 22.23 H new ATOM 0 HG21 VAL A 86 -3.693 10.601 6.772 1.00 34.23 H new ATOM 0 HG22 VAL A 86 -4.207 11.093 5.140 1.00 34.23 H new ATOM 0 HG23 VAL A 86 -2.885 9.919 5.341 1.00 34.23 H new ATOM 723 N LYS A 87 0.411 13.132 4.402 1.00 43.02 N ATOM 724 CA LYS A 87 1.442 14.162 4.451 1.00 74.35 C ATOM 725 C LYS A 87 2.355 14.077 3.231 1.00 61.22 C ATOM 726 O LYS A 87 2.725 15.096 2.648 1.00 25.14 O ATOM 727 CB LYS A 87 2.269 14.024 5.730 1.00 13.33 C ATOM 728 CG LYS A 87 1.507 14.400 6.990 1.00 21.52 C ATOM 729 CD LYS A 87 1.736 15.853 7.368 1.00 1.44 C ATOM 730 CE LYS A 87 0.743 16.319 8.421 1.00 55.34 C ATOM 731 NZ LYS A 87 -0.594 16.612 7.831 1.00 21.20 N ATOM 0 H LYS A 87 0.770 12.178 4.357 1.00 43.02 H new ATOM 0 HA LYS A 87 0.949 15.134 4.447 1.00 74.35 H new ATOM 0 HB2 LYS A 87 2.616 12.995 5.819 1.00 13.33 H new ATOM 0 HB3 LYS A 87 3.155 14.654 5.650 1.00 13.33 H new ATOM 0 HG2 LYS A 87 0.442 14.227 6.837 1.00 21.52 H new ATOM 0 HG3 LYS A 87 1.820 13.756 7.812 1.00 21.52 H new ATOM 0 HD2 LYS A 87 2.751 15.976 7.744 1.00 1.44 H new ATOM 0 HD3 LYS A 87 1.647 16.479 6.480 1.00 1.44 H new ATOM 0 HE2 LYS A 87 0.641 15.552 9.189 1.00 55.34 H new ATOM 0 HE3 LYS A 87 1.127 17.213 8.912 1.00 55.34 H new ATOM 0 HZ1 LYS A 87 -1.228 16.975 8.571 1.00 21.20 H new ATOM 0 HZ2 LYS A 87 -0.494 17.325 7.081 1.00 21.20 H new ATOM 0 HZ3 LYS A 87 -0.995 15.741 7.429 1.00 21.20 H new ATOM 745 N HIS A 88 2.712 12.854 2.849 1.00 60.01 N ATOM 746 CA HIS A 88 3.580 12.637 1.697 1.00 23.14 C ATOM 747 C HIS A 88 4.954 13.261 1.926 1.00 34.23 C ATOM 748 O HIS A 88 5.644 13.630 0.977 1.00 24.14 O ATOM 749 CB HIS A 88 2.945 13.222 0.436 1.00 71.13 C ATOM 750 CG HIS A 88 3.568 12.726 -0.833 1.00 75.30 C ATOM 751 ND1 HIS A 88 3.314 13.289 -2.066 1.00 15.34 N ATOM 752 CD2 HIS A 88 4.439 11.714 -1.056 1.00 33.31 C ATOM 753 CE1 HIS A 88 4.000 12.644 -2.992 1.00 42.13 C ATOM 754 NE2 HIS A 88 4.691 11.684 -2.405 1.00 3.12 N ATOM 0 H HIS A 88 2.414 12.000 3.320 1.00 60.01 H new ATOM 0 HA HIS A 88 3.706 11.562 1.566 1.00 23.14 H new ATOM 0 HB2 HIS A 88 1.882 12.980 0.428 1.00 71.13 H new ATOM 0 HB3 HIS A 88 3.024 14.309 0.470 1.00 71.13 H new ATOM 0 HD2 HIS A 88 4.858 11.053 -0.311 1.00 33.31 H new ATOM 0 HE1 HIS A 88 3.996 12.864 -4.049 1.00 42.13 H new ATOM 0 HE2 HIS A 88 5.312 11.027 -2.877 1.00 3.12 H new ATOM 763 N GLY A 89 5.342 13.375 3.192 1.00 24.03 N ATOM 764 CA GLY A 89 6.631 13.955 3.523 1.00 53.23 C ATOM 765 C GLY A 89 6.519 15.401 3.966 1.00 64.21 C ATOM 766 O GLY A 89 7.494 15.991 4.433 1.00 51.12 O ATOM 0 H GLY A 89 4.787 13.076 3.994 1.00 24.03 H new ATOM 0 HA2 GLY A 89 7.096 13.370 4.316 1.00 53.23 H new ATOM 0 HA3 GLY A 89 7.287 13.894 2.655 1.00 53.23 H new TER 770 GLY A 89