USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=30 USER MOD reduce.3.24.130724 removed 864 hydrogens (32 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 NoAdj-H: A 18 HIS HE2 : A 18 HIS NE2 : A 500 HECFE :(H bumps) USER MOD NoAdj-H: A 500 HEC HAC : A 500 HEC CAC : A 17 CYS SG :(H bumps) USER MOD NoAdj-H: A 500 HEC HAB : A 500 HEC CAB : A 14 CYS SG :(H bumps) USER MOD NoAdj-H: A 500 HEC H2D : A 500 HEC O2D : A 500 HEC CGD :(short bond) USER MOD Set 1.1: A 67 TYR OH : rot -146:sc= 0.729 USER MOD Set 1.2: A 80 MET CE :methyl -139:sc= -2.29 (180deg=-3.94!) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 155:sc= -8.17! (180deg=-9.61!) USER MOD Set 2.2: A 27 LYS NZ :NH3+ -137:sc= -1.52 (180deg=-3.88!) USER MOD Set 3.1: A 19 THR OG1 : rot 49:sc= 0.0259 USER MOD Set 3.2: A 31 ASN : amide:sc= -5.47! C(o=-5.4!,f=-6.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 163:sc= -0.239 (180deg=-0.739) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 140:sc= -0.419 (180deg=-1.64!) USER MOD Single : A 12 MET CE :methyl 158:sc= -1.11 (180deg=-2.51!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.318 K(o=-0.32,f=-2.5) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -4.74 X(o=-4.7,f=-4.5!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -9.9! C(o=-11!,f=-9.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 170:sc= -0.584 USER MOD Single : A 42 GLN : amide:sc= -1.87 K(o=-1.9,f=-3.5!) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.0379 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 126:sc= 0.514 USER MOD Single : A 52 ASN : amide:sc= -11.6! C(o=-12!,f=-15!) USER MOD Single : A 53 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0445) USER MOD Single : A 54 ASN : amide:sc= -0.0782 K(o=-0.078,f=-0.96) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot -141:sc= -1.81! USER MOD Single : A 65 MET CE :methyl 163:sc= -6.57! (180deg=-8.13!) USER MOD Single : A 70 ASN :FLIP amide:sc= 0.293 F(o=-3.3!,f=0.29) USER MOD Single : A 72 LYS NZ :NH3+ 151:sc= -0.189 (180deg=-0.968) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 THR OG1 : rot -170:sc= -3.4! USER MOD Single : A 79 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0458) USER MOD Single : A 86 LYS NZ :NH3+ 154:sc= -0.419 (180deg=-1.98!) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ 144:sc= -0.358 (180deg=-1.63!) USER MOD Single : A 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ 133:sc= -1.97 (180deg=-4.92!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 THR OG1 : rot -160:sc= -0.0207 USER MOD Single : A 103 ASN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD Single : A 500 HEC O2A : rot 2:sc= -4.3! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.669 0.722 0.151 1.00 73.12 N ATOM 2 CA GLY A 1 2.359 0.558 -1.258 1.00 23.12 C ATOM 3 C GLY A 1 2.405 -0.917 -1.663 1.00 15.10 C ATOM 4 O GLY A 1 3.481 -1.507 -1.748 1.00 23.01 O ATOM 0 H1 GLY A 1 2.631 1.731 0.400 1.00 73.12 H new ATOM 0 H2 GLY A 1 1.976 0.198 0.722 1.00 73.12 H new ATOM 0 H3 GLY A 1 3.623 0.354 0.342 1.00 73.12 H new ATOM 0 HA2 GLY A 1 1.369 0.965 -1.466 1.00 23.12 H new ATOM 0 HA3 GLY A 1 3.070 1.126 -1.859 1.00 23.12 H new ATOM 8 N ASP A 2 1.224 -1.469 -1.902 1.00 31.34 N ATOM 9 CA ASP A 2 1.117 -2.863 -2.296 1.00 62.51 C ATOM 10 C ASP A 2 1.637 -3.027 -3.725 1.00 14.32 C ATOM 11 O ASP A 2 0.977 -2.617 -4.681 1.00 25.10 O ATOM 12 CB ASP A 2 -0.339 -3.333 -2.266 1.00 74.02 C ATOM 13 CG ASP A 2 -0.979 -3.369 -0.876 1.00 73.22 C ATOM 14 OD1 ASP A 2 -0.914 -2.389 -0.118 1.00 54.32 O ATOM 15 OD2 ASP A 2 -1.571 -4.475 -0.576 1.00 63.02 O1- ATOM 0 H ASP A 2 0.334 -0.976 -1.830 1.00 31.34 H new ATOM 0 HA ASP A 2 1.703 -3.457 -1.595 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -0.930 -2.677 -2.905 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -0.392 -4.332 -2.700 1.00 74.02 H new ATOM 21 N VAL A 3 2.814 -3.626 -3.829 1.00 32.11 N ATOM 22 CA VAL A 3 3.430 -3.849 -5.126 1.00 21.23 C ATOM 23 C VAL A 3 2.648 -4.927 -5.879 1.00 32.03 C ATOM 24 O VAL A 3 2.512 -4.862 -7.099 1.00 72.34 O ATOM 25 CB VAL A 3 4.910 -4.196 -4.950 1.00 43.02 C ATOM 26 CG1 VAL A 3 5.093 -5.296 -3.904 1.00 11.15 C ATOM 27 CG2 VAL A 3 5.540 -4.597 -6.285 1.00 25.11 C ATOM 0 H VAL A 3 3.358 -3.964 -3.035 1.00 32.11 H new ATOM 0 HA VAL A 3 3.393 -2.941 -5.728 1.00 21.23 H new ATOM 0 HB VAL A 3 5.424 -3.304 -4.591 1.00 43.02 H new ATOM 0 HG11 VAL A 3 6.154 -5.524 -3.798 1.00 11.15 H new ATOM 0 HG12 VAL A 3 4.697 -4.957 -2.947 1.00 11.15 H new ATOM 0 HG13 VAL A 3 4.559 -6.192 -4.221 1.00 11.15 H new ATOM 0 HG21 VAL A 3 6.592 -4.839 -6.133 1.00 25.11 H new ATOM 0 HG22 VAL A 3 5.022 -5.468 -6.685 1.00 25.11 H new ATOM 0 HG23 VAL A 3 5.456 -3.770 -6.990 1.00 25.11 H new ATOM 37 N GLU A 4 2.154 -5.894 -5.119 1.00 73.22 N ATOM 38 CA GLU A 4 1.389 -6.985 -5.699 1.00 63.21 C ATOM 39 C GLU A 4 0.096 -6.454 -6.321 1.00 2.11 C ATOM 40 O GLU A 4 -0.201 -6.738 -7.481 1.00 24.52 O ATOM 41 CB GLU A 4 1.093 -8.062 -4.653 1.00 11.11 C ATOM 42 CG GLU A 4 2.312 -8.958 -4.428 1.00 4.20 C ATOM 43 CD GLU A 4 2.193 -9.726 -3.110 1.00 44.00 C ATOM 44 OE1 GLU A 4 1.385 -9.353 -2.248 1.00 12.45 O ATOM 45 OE2 GLU A 4 2.977 -10.744 -3.000 1.00 23.24 O1- ATOM 0 H GLU A 4 2.269 -5.944 -4.107 1.00 73.22 H new ATOM 0 HA GLU A 4 1.986 -7.444 -6.487 1.00 63.21 H new ATOM 0 HB2 GLU A 4 0.805 -7.591 -3.713 1.00 11.11 H new ATOM 0 HB3 GLU A 4 0.247 -8.668 -4.979 1.00 11.11 H new ATOM 0 HG2 GLU A 4 2.408 -9.661 -5.255 1.00 4.20 H new ATOM 0 HG3 GLU A 4 3.217 -8.351 -4.419 1.00 4.20 H new ATOM 53 N LYS A 5 -0.639 -5.693 -5.523 1.00 75.34 N ATOM 54 CA LYS A 5 -1.894 -5.121 -5.982 1.00 44.05 C ATOM 55 C LYS A 5 -1.614 -4.139 -7.120 1.00 71.23 C ATOM 56 O LYS A 5 -2.147 -4.289 -8.219 1.00 12.12 O ATOM 57 CB LYS A 5 -2.660 -4.503 -4.810 1.00 52.33 C ATOM 58 CG LYS A 5 -3.104 -5.579 -3.817 1.00 25.44 C ATOM 59 CD LYS A 5 -4.412 -6.234 -4.265 1.00 53.34 C ATOM 60 CE LYS A 5 -4.863 -7.300 -3.265 1.00 54.44 C ATOM 61 NZ LYS A 5 -4.511 -6.898 -1.885 1.00 55.34 N1+ ATOM 0 H LYS A 5 -0.390 -5.459 -4.562 1.00 75.34 H new ATOM 0 HA LYS A 5 -2.544 -5.898 -6.384 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.029 -3.773 -4.303 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -3.532 -3.966 -5.183 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -2.326 -6.337 -3.726 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -3.235 -5.136 -2.830 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -5.187 -5.474 -4.366 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -4.278 -6.686 -5.248 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -5.940 -7.448 -3.343 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -4.392 -8.254 -3.504 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -5.060 -7.465 -1.208 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -3.496 -7.056 -1.726 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -4.730 -5.890 -1.751 1.00 55.34 H new ATOM 74 N GLY A 6 -0.780 -3.155 -6.819 1.00 50.24 N ATOM 75 CA GLY A 6 -0.423 -2.148 -7.805 1.00 73.13 C ATOM 76 C GLY A 6 0.043 -2.797 -9.110 1.00 54.42 C ATOM 77 O GLY A 6 0.022 -2.165 -10.164 1.00 0.33 O ATOM 0 H GLY A 6 -0.341 -3.033 -5.907 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -1.282 -1.506 -8.001 1.00 73.13 H new ATOM 0 HA3 GLY A 6 0.368 -1.511 -7.409 1.00 73.13 H new ATOM 81 N LYS A 7 0.451 -4.052 -8.995 1.00 72.11 N ATOM 82 CA LYS A 7 0.921 -4.795 -10.152 1.00 33.13 C ATOM 83 C LYS A 7 -0.280 -5.369 -10.907 1.00 72.23 C ATOM 84 O LYS A 7 -0.486 -5.063 -12.080 1.00 11.22 O ATOM 85 CB LYS A 7 1.945 -5.851 -9.731 1.00 21.32 C ATOM 86 CG LYS A 7 2.439 -6.648 -10.942 1.00 61.52 C ATOM 87 CD LYS A 7 3.710 -7.429 -10.601 1.00 32.11 C ATOM 88 CE LYS A 7 4.294 -8.095 -11.849 1.00 14.32 C ATOM 89 NZ LYS A 7 5.750 -8.308 -11.687 1.00 44.20 N1+ ATOM 0 H LYS A 7 0.466 -4.573 -8.118 1.00 72.11 H new ATOM 0 HA LYS A 7 1.445 -4.134 -10.842 1.00 33.13 H new ATOM 0 HB2 LYS A 7 2.790 -5.368 -9.239 1.00 21.32 H new ATOM 0 HB3 LYS A 7 1.497 -6.528 -9.004 1.00 21.32 H new ATOM 0 HG2 LYS A 7 1.661 -7.337 -11.270 1.00 61.52 H new ATOM 0 HG3 LYS A 7 2.636 -5.970 -11.773 1.00 61.52 H new ATOM 0 HD2 LYS A 7 4.448 -6.757 -10.164 1.00 32.11 H new ATOM 0 HD3 LYS A 7 3.485 -8.187 -9.851 1.00 32.11 H new ATOM 0 HE2 LYS A 7 3.798 -9.049 -12.026 1.00 14.32 H new ATOM 0 HE3 LYS A 7 4.106 -7.472 -12.723 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 6.132 -8.761 -12.542 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 6.221 -7.392 -11.540 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 5.922 -8.921 -10.865 1.00 44.20 H new ATOM 102 N LYS A 8 -1.042 -6.194 -10.202 1.00 14.31 N ATOM 103 CA LYS A 8 -2.218 -6.813 -10.790 1.00 71.23 C ATOM 104 C LYS A 8 -2.999 -5.764 -11.583 1.00 33.24 C ATOM 105 O LYS A 8 -3.590 -6.074 -12.616 1.00 33.30 O ATOM 106 CB LYS A 8 -3.047 -7.516 -9.715 1.00 4.10 C ATOM 107 CG LYS A 8 -3.827 -8.693 -10.306 1.00 33.13 C ATOM 108 CD LYS A 8 -5.181 -8.237 -10.849 1.00 22.11 C ATOM 109 CE LYS A 8 -6.242 -8.231 -9.747 1.00 14.34 C ATOM 110 NZ LYS A 8 -6.230 -6.940 -9.023 1.00 11.43 N1+ ATOM 0 H LYS A 8 -0.868 -6.448 -9.230 1.00 14.31 H new ATOM 0 HA LYS A 8 -1.927 -7.592 -11.494 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -2.392 -7.872 -8.920 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -3.740 -6.806 -9.263 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -3.247 -9.153 -11.106 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -3.976 -9.455 -9.541 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -5.088 -7.238 -11.274 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -5.494 -8.899 -11.656 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -7.227 -8.402 -10.181 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -6.055 -9.048 -9.050 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -7.207 -6.647 -8.820 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -5.708 -7.048 -8.130 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -5.767 -6.217 -9.610 1.00 11.43 H new ATOM 123 N ILE A 9 -2.979 -4.544 -11.067 1.00 15.44 N ATOM 124 CA ILE A 9 -3.679 -3.447 -11.713 1.00 60.11 C ATOM 125 C ILE A 9 -3.032 -3.164 -13.071 1.00 15.22 C ATOM 126 O ILE A 9 -3.605 -3.477 -14.113 1.00 74.43 O ATOM 127 CB ILE A 9 -3.732 -2.227 -10.792 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.264 -2.608 -9.408 1.00 64.24 C ATOM 129 CG2 ILE A 9 -4.543 -1.095 -11.425 1.00 30.43 C ATOM 130 CD1 ILE A 9 -3.676 -1.700 -8.326 1.00 25.42 C ATOM 0 H ILE A 9 -2.489 -4.291 -10.209 1.00 15.44 H new ATOM 0 HA ILE A 9 -4.717 -3.718 -11.903 1.00 60.11 H new ATOM 0 HB ILE A 9 -2.715 -1.857 -10.657 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.351 -2.533 -9.399 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.014 -3.647 -9.192 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -4.564 -0.240 -10.749 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.082 -0.800 -12.368 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -5.561 -1.437 -11.610 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.070 -1.992 -7.353 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -2.590 -1.795 -8.321 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -3.948 -0.665 -8.532 1.00 25.42 H new ATOM 142 N PHE A 10 -1.847 -2.574 -13.014 1.00 13.32 N ATOM 143 CA PHE A 10 -1.116 -2.245 -14.226 1.00 72.43 C ATOM 144 C PHE A 10 -1.046 -3.449 -15.168 1.00 75.11 C ATOM 145 O PHE A 10 -0.842 -3.290 -16.370 1.00 2.34 O ATOM 146 CB PHE A 10 0.303 -1.861 -13.803 1.00 70.22 C ATOM 147 CG PHE A 10 0.953 -0.799 -14.692 1.00 44.23 C ATOM 148 CD1 PHE A 10 1.603 -1.169 -15.828 1.00 11.20 C ATOM 149 CD2 PHE A 10 0.879 0.515 -14.348 1.00 42.21 C ATOM 150 CE1 PHE A 10 2.205 -0.183 -16.654 1.00 43.23 C ATOM 151 CE2 PHE A 10 1.481 1.500 -15.175 1.00 53.34 C ATOM 152 CZ PHE A 10 2.132 1.130 -16.310 1.00 42.41 C ATOM 0 H PHE A 10 -1.375 -2.315 -12.148 1.00 13.32 H new ATOM 0 HA PHE A 10 -1.617 -1.433 -14.753 1.00 72.43 H new ATOM 0 HB2 PHE A 10 0.278 -1.495 -12.777 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.927 -2.755 -13.808 1.00 70.22 H new ATOM 0 HD1 PHE A 10 1.661 -2.212 -16.102 1.00 11.20 H new ATOM 0 HD2 PHE A 10 0.363 0.809 -13.446 1.00 42.21 H new ATOM 0 HE1 PHE A 10 2.721 -0.477 -17.556 1.00 43.23 H new ATOM 0 HE2 PHE A 10 1.422 2.543 -14.902 1.00 53.34 H new ATOM 0 HZ PHE A 10 2.591 1.879 -16.938 1.00 42.41 H new ATOM 162 N ILE A 11 -1.217 -4.627 -14.585 1.00 62.12 N ATOM 163 CA ILE A 11 -1.175 -5.857 -15.357 1.00 45.21 C ATOM 164 C ILE A 11 -2.357 -5.884 -16.329 1.00 24.11 C ATOM 165 O ILE A 11 -2.201 -6.255 -17.491 1.00 4.32 O ATOM 166 CB ILE A 11 -1.114 -7.070 -14.427 1.00 64.23 C ATOM 167 CG1 ILE A 11 0.314 -7.315 -13.937 1.00 24.22 C ATOM 168 CG2 ILE A 11 -1.710 -8.308 -15.103 1.00 33.21 C ATOM 169 CD1 ILE A 11 0.396 -8.598 -13.108 1.00 43.25 C ATOM 0 H ILE A 11 -1.385 -4.755 -13.587 1.00 62.12 H new ATOM 0 HA ILE A 11 -0.267 -5.900 -15.958 1.00 45.21 H new ATOM 0 HB ILE A 11 -1.722 -6.858 -13.548 1.00 64.23 H new ATOM 0 HG12 ILE A 11 0.988 -7.386 -14.791 1.00 24.22 H new ATOM 0 HG13 ILE A 11 0.647 -6.468 -13.337 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -1.655 -9.157 -14.421 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -2.752 -8.116 -15.360 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -1.148 -8.533 -16.009 1.00 33.21 H new ATOM 0 HD11 ILE A 11 1.422 -8.749 -12.772 1.00 43.25 H new ATOM 0 HD12 ILE A 11 -0.261 -8.514 -12.242 1.00 43.25 H new ATOM 0 HD13 ILE A 11 0.086 -9.446 -13.718 1.00 43.25 H new ATOM 181 N MET A 12 -3.512 -5.488 -15.816 1.00 20.04 N ATOM 182 CA MET A 12 -4.720 -5.463 -16.624 1.00 73.11 C ATOM 183 C MET A 12 -5.469 -4.140 -16.450 1.00 2.53 C ATOM 184 O MET A 12 -6.694 -4.126 -16.334 1.00 61.15 O ATOM 185 CB MET A 12 -5.631 -6.623 -16.218 1.00 10.44 C ATOM 186 CG MET A 12 -6.580 -6.999 -17.357 1.00 20.33 C ATOM 187 SD MET A 12 -7.995 -7.873 -16.708 1.00 23.32 S ATOM 188 CE MET A 12 -8.615 -6.653 -15.563 1.00 74.43 C ATOM 0 H MET A 12 -3.638 -5.182 -14.851 1.00 20.04 H new ATOM 0 HA MET A 12 -4.436 -5.563 -17.671 1.00 73.11 H new ATOM 0 HB2 MET A 12 -5.026 -7.487 -15.944 1.00 10.44 H new ATOM 0 HB3 MET A 12 -6.208 -6.346 -15.336 1.00 10.44 H new ATOM 0 HG2 MET A 12 -6.906 -6.101 -17.881 1.00 20.33 H new ATOM 0 HG3 MET A 12 -6.060 -7.622 -18.085 1.00 20.33 H new ATOM 0 HE1 MET A 12 -9.670 -6.843 -15.364 1.00 74.43 H new ATOM 0 HE2 MET A 12 -8.054 -6.711 -14.630 1.00 74.43 H new ATOM 0 HE3 MET A 12 -8.501 -5.658 -15.994 1.00 74.43 H new ATOM 198 N LYS A 13 -4.702 -3.059 -16.435 1.00 3.23 N ATOM 199 CA LYS A 13 -5.277 -1.735 -16.276 1.00 42.12 C ATOM 200 C LYS A 13 -4.639 -0.781 -17.288 1.00 34.24 C ATOM 201 O LYS A 13 -5.331 -0.212 -18.131 1.00 23.10 O ATOM 202 CB LYS A 13 -5.151 -1.266 -14.825 1.00 13.54 C ATOM 203 CG LYS A 13 -5.987 -0.008 -14.581 1.00 61.54 C ATOM 204 CD LYS A 13 -7.395 -0.369 -14.104 1.00 54.44 C ATOM 205 CE LYS A 13 -8.290 -0.757 -15.281 1.00 54.34 C ATOM 206 NZ LYS A 13 -9.701 -0.417 -14.993 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.687 -3.074 -16.530 1.00 3.23 H new ATOM 0 HA LYS A 13 -6.346 -1.757 -16.488 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -5.477 -2.060 -14.153 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -4.105 -1.063 -14.594 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.497 0.620 -13.837 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -6.049 0.576 -15.500 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -7.342 -1.195 -13.395 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -7.832 0.478 -13.574 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -7.961 -0.239 -16.182 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -8.200 -1.825 -15.477 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -10.295 -0.687 -15.803 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -10.016 -0.931 -14.146 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -9.785 0.606 -14.828 1.00 20.13 H new ATOM 219 N CYS A 14 -3.328 -0.637 -17.171 1.00 0.42 N ATOM 220 CA CYS A 14 -2.589 0.237 -18.066 1.00 73.31 C ATOM 221 C CYS A 14 -1.866 -0.630 -19.098 1.00 61.22 C ATOM 222 O CYS A 14 -1.760 -0.255 -20.265 1.00 3.21 O ATOM 223 CB CYS A 14 -1.618 1.140 -17.300 1.00 23.12 C ATOM 224 SG CYS A 14 -2.173 1.614 -15.622 1.00 24.50 S ATOM 0 H CYS A 14 -2.758 -1.111 -16.470 1.00 0.42 H new ATOM 0 HA CYS A 14 -3.281 0.907 -18.577 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.657 0.631 -17.220 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -1.451 2.046 -17.882 1.00 23.12 H new ATOM 229 N SER A 15 -1.387 -1.775 -18.631 1.00 53.01 N ATOM 230 CA SER A 15 -0.677 -2.699 -19.499 1.00 44.23 C ATOM 231 C SER A 15 -1.377 -2.782 -20.858 1.00 0.15 C ATOM 232 O SER A 15 -0.729 -2.993 -21.882 1.00 13.43 O ATOM 233 CB SER A 15 -0.583 -4.087 -18.865 1.00 10.33 C ATOM 234 OG SER A 15 -0.476 -5.116 -19.845 1.00 53.25 O ATOM 0 H SER A 15 -1.477 -2.083 -17.663 1.00 53.01 H new ATOM 0 HA SER A 15 0.337 -2.325 -19.642 1.00 44.23 H new ATOM 0 HB2 SER A 15 0.282 -4.125 -18.203 1.00 10.33 H new ATOM 0 HB3 SER A 15 -1.464 -4.264 -18.248 1.00 10.33 H new ATOM 0 HG SER A 15 -0.417 -5.987 -19.400 1.00 53.25 H new ATOM 240 N GLN A 16 -2.690 -2.612 -20.823 1.00 52.31 N ATOM 241 CA GLN A 16 -3.484 -2.666 -22.039 1.00 24.53 C ATOM 242 C GLN A 16 -2.793 -1.887 -23.159 1.00 24.04 C ATOM 243 O GLN A 16 -2.620 -2.402 -24.262 1.00 52.22 O ATOM 244 CB GLN A 16 -4.898 -2.135 -21.793 1.00 34.30 C ATOM 245 CG GLN A 16 -5.901 -2.784 -22.749 1.00 64.14 C ATOM 246 CD GLN A 16 -6.206 -4.223 -22.331 1.00 25.22 C ATOM 247 OE1 GLN A 16 -5.550 -4.802 -21.479 1.00 33.12 O ATOM 248 NE2 GLN A 16 -7.236 -4.768 -22.973 1.00 5.30 N ATOM 0 H GLN A 16 -3.224 -2.437 -19.972 1.00 52.31 H new ATOM 0 HA GLN A 16 -3.571 -3.708 -22.348 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -5.191 -2.334 -20.762 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -4.912 -1.053 -21.925 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -6.823 -2.203 -22.764 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -5.501 -2.773 -23.763 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -7.743 -4.229 -23.675 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -7.519 -5.725 -22.763 1.00 5.30 H new ATOM 257 N CYS A 17 -2.417 -0.658 -22.837 1.00 3.32 N ATOM 258 CA CYS A 17 -1.748 0.197 -23.803 1.00 24.21 C ATOM 259 C CYS A 17 -0.325 0.463 -23.305 1.00 61.52 C ATOM 260 O CYS A 17 0.639 0.275 -24.044 1.00 14.11 O ATOM 261 CB CYS A 17 -2.522 1.495 -24.040 1.00 30.04 C ATOM 262 SG CYS A 17 -4.313 1.399 -23.678 1.00 4.14 S ATOM 0 H CYS A 17 -2.563 -0.234 -21.921 1.00 3.32 H new ATOM 0 HA CYS A 17 -1.705 -0.305 -24.769 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -2.083 2.280 -23.425 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -2.392 1.794 -25.080 1.00 30.04 H new ATOM 267 N HIS A 18 -0.241 0.896 -22.056 1.00 62.50 N ATOM 268 CA HIS A 18 1.047 1.189 -21.452 1.00 4.04 C ATOM 269 C HIS A 18 1.856 -0.103 -21.315 1.00 22.22 C ATOM 270 O HIS A 18 1.324 -1.196 -21.502 1.00 62.34 O ATOM 271 CB HIS A 18 0.868 1.920 -20.119 1.00 40.31 C ATOM 272 CG HIS A 18 0.519 3.382 -20.263 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.419 4.325 -20.728 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.640 4.051 -20.000 1.00 25.02 C ATOM 275 CE1 HIS A 18 0.819 5.506 -20.739 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.457 5.335 -20.286 1.00 53.31 N ATOM 0 H HIS A 18 -1.044 1.051 -21.446 1.00 62.50 H new ATOM 0 HA HIS A 18 1.610 1.863 -22.098 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.084 1.424 -19.547 1.00 40.31 H new ATOM 0 HB3 HIS A 18 1.788 1.832 -19.541 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.381 4.142 -21.014 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.552 3.611 -19.623 1.00 25.02 H new ATOM 0 HE1 HIS A 18 1.262 6.440 -21.052 1.00 64.43 H new ATOM 284 N THR A 19 3.129 0.066 -20.990 1.00 13.43 N ATOM 285 CA THR A 19 4.017 -1.072 -20.827 1.00 60.21 C ATOM 286 C THR A 19 5.241 -0.679 -19.998 1.00 32.10 C ATOM 287 O THR A 19 6.102 0.063 -20.468 1.00 32.41 O ATOM 288 CB THR A 19 4.370 -1.600 -22.219 1.00 74.25 C ATOM 289 OG1 THR A 19 4.517 -0.424 -23.010 1.00 32.15 O ATOM 290 CG2 THR A 19 3.207 -2.347 -22.875 1.00 61.22 C ATOM 0 H THR A 19 3.567 0.974 -20.835 1.00 13.43 H new ATOM 0 HA THR A 19 3.532 -1.875 -20.272 1.00 60.21 H new ATOM 0 HB THR A 19 5.232 -2.263 -22.147 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.092 0.216 -22.541 1.00 32.15 H new ATOM 0 HG21 THR A 19 3.511 -2.700 -23.860 1.00 61.22 H new ATOM 0 HG22 THR A 19 2.925 -3.198 -22.255 1.00 61.22 H new ATOM 0 HG23 THR A 19 2.355 -1.675 -22.978 1.00 61.22 H new ATOM 298 N VAL A 20 5.279 -1.194 -18.778 1.00 73.30 N ATOM 299 CA VAL A 20 6.384 -0.906 -17.878 1.00 62.41 C ATOM 300 C VAL A 20 7.566 -1.816 -18.221 1.00 42.31 C ATOM 301 O VAL A 20 8.087 -2.515 -17.354 1.00 23.32 O ATOM 302 CB VAL A 20 5.925 -1.044 -16.425 1.00 73.02 C ATOM 303 CG1 VAL A 20 4.932 0.061 -16.057 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.325 -2.427 -16.168 1.00 54.03 C ATOM 0 H VAL A 20 4.563 -1.809 -18.391 1.00 73.30 H new ATOM 0 HA VAL A 20 6.720 0.124 -18.002 1.00 62.41 H new ATOM 0 HB VAL A 20 6.801 -0.935 -15.785 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.621 -0.060 -15.019 1.00 11.15 H new ATOM 0 HG12 VAL A 20 5.407 1.034 -16.183 1.00 11.15 H new ATOM 0 HG13 VAL A 20 4.059 -0.003 -16.707 1.00 11.15 H new ATOM 0 HG21 VAL A 20 5.007 -2.498 -15.128 1.00 54.03 H new ATOM 0 HG22 VAL A 20 4.466 -2.578 -16.821 1.00 54.03 H new ATOM 0 HG23 VAL A 20 6.074 -3.192 -16.371 1.00 54.03 H new ATOM 314 N GLU A 21 7.954 -1.776 -19.487 1.00 2.20 N ATOM 315 CA GLU A 21 9.064 -2.589 -19.954 1.00 22.52 C ATOM 316 C GLU A 21 10.023 -1.744 -20.796 1.00 34.35 C ATOM 317 O GLU A 21 9.610 -1.119 -21.772 1.00 52.54 O ATOM 318 CB GLU A 21 8.563 -3.801 -20.744 1.00 61.35 C ATOM 319 CG GLU A 21 7.378 -3.422 -21.635 1.00 1.24 C ATOM 320 CD GLU A 21 7.297 -4.338 -22.857 1.00 73.45 C ATOM 321 OE1 GLU A 21 6.392 -5.182 -22.941 1.00 31.11 O ATOM 322 OE2 GLU A 21 8.218 -4.151 -23.741 1.00 44.15 O1- ATOM 0 H GLU A 21 7.520 -1.194 -20.203 1.00 2.20 H new ATOM 0 HA GLU A 21 9.606 -2.962 -19.085 1.00 22.52 H new ATOM 0 HB2 GLU A 21 9.371 -4.199 -21.357 1.00 61.35 H new ATOM 0 HB3 GLU A 21 8.266 -4.592 -20.055 1.00 61.35 H new ATOM 0 HG2 GLU A 21 6.452 -3.489 -21.063 1.00 1.24 H new ATOM 0 HG3 GLU A 21 7.478 -2.386 -21.959 1.00 1.24 H new ATOM 330 N LYS A 22 11.282 -1.753 -20.389 1.00 34.22 N ATOM 331 CA LYS A 22 12.303 -0.996 -21.094 1.00 44.40 C ATOM 332 C LYS A 22 12.070 -1.115 -22.601 1.00 4.32 C ATOM 333 O LYS A 22 11.704 -2.181 -23.094 1.00 2.32 O ATOM 334 CB LYS A 22 13.699 -1.435 -20.650 1.00 74.13 C ATOM 335 CG LYS A 22 14.730 -0.336 -20.914 1.00 50.22 C ATOM 336 CD LYS A 22 15.369 -0.504 -22.294 1.00 63.22 C ATOM 337 CE LYS A 22 15.807 0.847 -22.864 1.00 63.42 C ATOM 338 NZ LYS A 22 16.794 0.656 -23.951 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.620 -2.273 -19.579 1.00 34.22 H new ATOM 0 HA LYS A 22 12.234 0.062 -20.843 1.00 44.40 H new ATOM 0 HB2 LYS A 22 13.686 -1.679 -19.588 1.00 74.13 H new ATOM 0 HB3 LYS A 22 13.985 -2.342 -21.182 1.00 74.13 H new ATOM 0 HG2 LYS A 22 14.251 0.641 -20.848 1.00 50.22 H new ATOM 0 HG3 LYS A 22 15.503 -0.365 -20.146 1.00 50.22 H new ATOM 0 HD2 LYS A 22 16.230 -1.168 -22.221 1.00 63.22 H new ATOM 0 HD3 LYS A 22 14.658 -0.976 -22.973 1.00 63.22 H new ATOM 0 HE2 LYS A 22 14.939 1.387 -23.243 1.00 63.42 H new ATOM 0 HE3 LYS A 22 16.242 1.458 -22.073 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 17.081 1.583 -24.326 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 17.629 0.160 -23.579 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 16.367 0.091 -24.712 1.00 43.00 H new ATOM 351 N GLY A 23 12.292 -0.005 -23.291 1.00 52.14 N ATOM 352 CA GLY A 23 12.111 0.028 -24.733 1.00 30.32 C ATOM 353 C GLY A 23 10.744 -0.536 -25.127 1.00 2.14 C ATOM 354 O GLY A 23 10.643 -1.343 -26.049 1.00 23.14 O ATOM 0 H GLY A 23 12.595 0.877 -22.879 1.00 52.14 H new ATOM 0 HA2 GLY A 23 12.202 1.053 -25.091 1.00 30.32 H new ATOM 0 HA3 GLY A 23 12.900 -0.550 -25.215 1.00 30.32 H new ATOM 358 N GLY A 24 9.725 -0.086 -24.408 1.00 32.53 N ATOM 359 CA GLY A 24 8.368 -0.535 -24.671 1.00 33.34 C ATOM 360 C GLY A 24 7.954 -0.213 -26.109 1.00 72.53 C ATOM 361 O GLY A 24 8.796 -0.152 -27.003 1.00 13.20 O ATOM 0 H GLY A 24 9.812 0.584 -23.644 1.00 32.53 H new ATOM 0 HA2 GLY A 24 8.297 -1.609 -24.500 1.00 33.34 H new ATOM 0 HA3 GLY A 24 7.681 -0.055 -23.974 1.00 33.34 H new ATOM 365 N LYS A 25 6.655 -0.016 -26.286 1.00 11.42 N ATOM 366 CA LYS A 25 6.118 0.297 -27.599 1.00 2.02 C ATOM 367 C LYS A 25 5.327 1.605 -27.523 1.00 31.52 C ATOM 368 O LYS A 25 4.770 1.937 -26.477 1.00 72.44 O ATOM 369 CB LYS A 25 5.308 -0.882 -28.142 1.00 24.30 C ATOM 370 CG LYS A 25 5.875 -2.212 -27.645 1.00 22.43 C ATOM 371 CD LYS A 25 5.615 -3.331 -28.656 1.00 53.42 C ATOM 372 CE LYS A 25 4.348 -4.110 -28.296 1.00 11.53 C ATOM 373 NZ LYS A 25 3.368 -3.224 -27.629 1.00 63.31 N1+ ATOM 0 H LYS A 25 5.959 -0.067 -25.542 1.00 11.42 H new ATOM 0 HA LYS A 25 6.926 0.454 -28.314 1.00 2.02 H new ATOM 0 HB2 LYS A 25 4.268 -0.787 -27.831 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.318 -0.863 -29.232 1.00 24.30 H new ATOM 0 HG2 LYS A 25 6.947 -2.113 -27.474 1.00 22.43 H new ATOM 0 HG3 LYS A 25 5.422 -2.470 -26.688 1.00 22.43 H new ATOM 0 HD2 LYS A 25 5.514 -2.907 -29.655 1.00 53.42 H new ATOM 0 HD3 LYS A 25 6.468 -4.009 -28.682 1.00 53.42 H new ATOM 0 HE2 LYS A 25 3.907 -4.536 -29.197 1.00 11.53 H new ATOM 0 HE3 LYS A 25 4.600 -4.943 -27.640 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 2.409 -3.601 -27.767 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 3.579 -3.177 -26.612 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 3.427 -2.270 -28.039 1.00 63.31 H new ATOM 386 N HIS A 26 5.302 2.311 -28.644 1.00 25.51 N ATOM 387 CA HIS A 26 4.588 3.573 -28.717 1.00 74.44 C ATOM 388 C HIS A 26 3.174 3.334 -29.252 1.00 45.22 C ATOM 389 O HIS A 26 2.666 4.121 -30.049 1.00 2.22 O ATOM 390 CB HIS A 26 5.370 4.593 -29.547 1.00 11.11 C ATOM 391 CG HIS A 26 6.448 5.316 -28.774 1.00 12.42 C ATOM 392 ND1 HIS A 26 6.702 5.074 -27.435 1.00 62.23 N ATOM 393 CD2 HIS A 26 7.335 6.275 -29.167 1.00 45.21 C ATOM 394 CE1 HIS A 26 7.697 5.858 -27.049 1.00 75.04 C ATOM 395 NE2 HIS A 26 8.088 6.603 -28.123 1.00 43.14 N ATOM 0 H HIS A 26 5.765 2.032 -29.509 1.00 25.51 H new ATOM 0 HA HIS A 26 4.494 3.999 -27.718 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.826 4.083 -30.396 1.00 11.11 H new ATOM 0 HB3 HIS A 26 4.674 5.327 -29.953 1.00 11.11 H new ATOM 0 HD2 HIS A 26 7.412 6.696 -30.159 1.00 45.21 H new ATOM 0 HE1 HIS A 26 8.124 5.900 -26.058 1.00 75.04 H new ATOM 0 HE2 HIS A 26 8.835 7.297 -28.124 1.00 43.14 H new ATOM 403 N LYS A 27 2.579 2.243 -28.791 1.00 44.03 N ATOM 404 CA LYS A 27 1.235 1.890 -29.213 1.00 53.42 C ATOM 405 C LYS A 27 0.260 2.980 -28.763 1.00 34.44 C ATOM 406 O LYS A 27 0.651 4.133 -28.585 1.00 33.44 O ATOM 407 CB LYS A 27 0.866 0.491 -28.714 1.00 74.10 C ATOM 408 CG LYS A 27 0.177 -0.319 -29.813 1.00 42.43 C ATOM 409 CD LYS A 27 1.188 -1.165 -30.588 1.00 54.03 C ATOM 410 CE LYS A 27 1.905 -2.148 -29.659 1.00 14.52 C ATOM 411 NZ LYS A 27 2.191 -3.416 -30.367 1.00 5.14 N1+ ATOM 0 H LYS A 27 3.003 1.593 -28.130 1.00 44.03 H new ATOM 0 HA LYS A 27 1.179 1.841 -30.300 1.00 53.42 H new ATOM 0 HB2 LYS A 27 1.765 -0.030 -28.383 1.00 74.10 H new ATOM 0 HB3 LYS A 27 0.207 0.571 -27.849 1.00 74.10 H new ATOM 0 HG2 LYS A 27 -0.581 -0.966 -29.371 1.00 42.43 H new ATOM 0 HG3 LYS A 27 -0.338 0.355 -30.497 1.00 42.43 H new ATOM 0 HD2 LYS A 27 0.678 -1.713 -31.380 1.00 54.03 H new ATOM 0 HD3 LYS A 27 1.919 -0.515 -31.070 1.00 54.03 H new ATOM 0 HE2 LYS A 27 2.835 -1.707 -29.301 1.00 14.52 H new ATOM 0 HE3 LYS A 27 1.288 -2.345 -28.782 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 1.974 -4.219 -29.742 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 1.604 -3.475 -31.223 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 3.196 -3.446 -30.633 1.00 5.14 H new ATOM 424 N THR A 28 -0.990 2.578 -28.590 1.00 74.51 N ATOM 425 CA THR A 28 -2.023 3.506 -28.164 1.00 2.42 C ATOM 426 C THR A 28 -1.506 4.397 -27.033 1.00 41.14 C ATOM 427 O THR A 28 -1.982 5.517 -26.854 1.00 32.05 O ATOM 428 CB THR A 28 -3.261 2.692 -27.778 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.637 2.038 -28.987 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.463 3.576 -27.444 1.00 32.01 C ATOM 0 H THR A 28 -1.311 1.621 -28.737 1.00 74.51 H new ATOM 0 HA THR A 28 -2.301 4.185 -28.970 1.00 2.42 H new ATOM 0 HB THR A 28 -3.027 2.060 -26.921 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.431 1.487 -28.827 1.00 43.31 H new ATOM 0 HG21 THR A 28 -5.313 2.948 -27.177 1.00 32.01 H new ATOM 0 HG22 THR A 28 -4.215 4.226 -26.605 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.719 4.185 -28.311 1.00 32.01 H new ATOM 438 N GLY A 29 -0.539 3.866 -26.300 1.00 64.54 N ATOM 439 CA GLY A 29 0.049 4.599 -25.192 1.00 55.30 C ATOM 440 C GLY A 29 1.576 4.509 -25.222 1.00 1.42 C ATOM 441 O GLY A 29 2.134 3.564 -25.776 1.00 41.14 O ATOM 0 H GLY A 29 -0.148 2.936 -26.452 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.258 5.644 -25.239 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.324 4.200 -24.249 1.00 55.30 H new ATOM 445 N PRO A 30 2.225 5.531 -24.603 1.00 74.54 N ATOM 446 CA PRO A 30 3.676 5.576 -24.554 1.00 74.11 C ATOM 447 C PRO A 30 4.221 4.569 -23.539 1.00 24.32 C ATOM 448 O PRO A 30 3.461 3.983 -22.770 1.00 24.23 O ATOM 449 CB PRO A 30 4.013 7.015 -24.203 1.00 41.30 C ATOM 450 CG PRO A 30 2.744 7.610 -23.614 1.00 54.01 C ATOM 451 CD PRO A 30 1.596 6.668 -23.935 1.00 12.13 C ATOM 0 HA PRO A 30 4.138 5.292 -25.499 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.834 7.060 -23.487 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.330 7.568 -25.087 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.845 7.735 -22.536 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.555 8.598 -24.033 1.00 54.01 H new ATOM 0 HD2 PRO A 30 1.074 6.357 -23.030 1.00 12.13 H new ATOM 0 HD3 PRO A 30 0.859 7.147 -24.579 1.00 12.13 H new ATOM 459 N ASN A 31 5.535 4.399 -23.570 1.00 21.33 N ATOM 460 CA ASN A 31 6.191 3.473 -22.663 1.00 33.24 C ATOM 461 C ASN A 31 6.468 4.179 -21.333 1.00 11.33 C ATOM 462 O ASN A 31 7.177 5.183 -21.296 1.00 70.42 O ATOM 463 CB ASN A 31 7.528 2.998 -23.232 1.00 44.34 C ATOM 464 CG ASN A 31 8.372 2.312 -22.155 1.00 45.33 C ATOM 465 OD1 ASN A 31 9.348 2.850 -21.659 1.00 35.40 O ATOM 466 ND2 ASN A 31 7.942 1.098 -21.824 1.00 71.13 N ATOM 0 H ASN A 31 6.163 4.887 -24.209 1.00 21.33 H new ATOM 0 HA ASN A 31 5.533 2.615 -22.524 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.351 2.306 -24.055 1.00 44.34 H new ATOM 0 HB3 ASN A 31 8.075 3.847 -23.641 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.437 0.557 -21.115 1.00 71.13 H new ATOM 0 HD22 ASN A 31 7.117 0.707 -22.279 1.00 71.13 H new ATOM 473 N LEU A 32 5.894 3.626 -20.275 1.00 25.52 N ATOM 474 CA LEU A 32 6.070 4.190 -18.948 1.00 3.12 C ATOM 475 C LEU A 32 7.483 3.878 -18.450 1.00 43.31 C ATOM 476 O LEU A 32 8.112 4.709 -17.796 1.00 21.41 O ATOM 477 CB LEU A 32 4.965 3.703 -18.008 1.00 53.22 C ATOM 478 CG LEU A 32 3.546 4.164 -18.346 1.00 2.33 C ATOM 479 CD1 LEU A 32 2.691 4.280 -17.083 1.00 33.31 C ATOM 480 CD2 LEU A 32 3.568 5.470 -19.144 1.00 64.04 C ATOM 0 H LEU A 32 5.306 2.793 -20.310 1.00 25.52 H new ATOM 0 HA LEU A 32 5.975 5.275 -18.979 1.00 3.12 H new ATOM 0 HB2 LEU A 32 4.979 2.613 -17.997 1.00 53.22 H new ATOM 0 HB3 LEU A 32 5.203 4.035 -16.997 1.00 53.22 H new ATOM 0 HG LEU A 32 3.084 3.407 -18.980 1.00 2.33 H new ATOM 0 HD11 LEU A 32 1.687 4.609 -17.352 1.00 33.31 H new ATOM 0 HD12 LEU A 32 2.635 3.309 -16.591 1.00 33.31 H new ATOM 0 HD13 LEU A 32 3.141 5.005 -16.404 1.00 33.31 H new ATOM 0 HD21 LEU A 32 2.546 5.775 -19.371 1.00 64.04 H new ATOM 0 HD22 LEU A 32 4.057 6.247 -18.556 1.00 64.04 H new ATOM 0 HD23 LEU A 32 4.117 5.319 -20.074 1.00 64.04 H new ATOM 492 N HIS A 33 7.939 2.678 -18.776 1.00 23.30 N ATOM 493 CA HIS A 33 9.266 2.246 -18.370 1.00 74.15 C ATOM 494 C HIS A 33 10.249 3.411 -18.508 1.00 20.01 C ATOM 495 O HIS A 33 10.736 3.691 -19.602 1.00 41.10 O ATOM 496 CB HIS A 33 9.700 1.008 -19.157 1.00 31.34 C ATOM 497 CG HIS A 33 10.872 0.275 -18.551 1.00 51.32 C ATOM 498 ND1 HIS A 33 10.928 -0.905 -17.868 1.00 11.24 N flip ATOM 499 CD2 HIS A 33 12.170 0.750 -18.617 1.00 72.42 C flip ATOM 500 CE1 HIS A 33 12.193 -1.137 -17.535 1.00 33.45 C flip ATOM 501 NE2 HIS A 33 12.964 -0.111 -17.999 1.00 33.01 N flip ATOM 0 H HIS A 33 7.414 1.991 -19.317 1.00 23.30 H new ATOM 0 HA HIS A 33 9.251 1.950 -17.321 1.00 74.15 H new ATOM 0 HB2 HIS A 33 8.855 0.323 -19.232 1.00 31.34 H new ATOM 0 HB3 HIS A 33 9.958 1.308 -20.173 1.00 31.34 H new ATOM 0 HD2 HIS A 33 12.483 1.668 -19.092 1.00 72.42 H new ATOM 0 HE1 HIS A 33 12.552 -1.996 -16.987 1.00 33.45 H new ATOM 0 HE2 HIS A 33 13.974 -0.023 -17.889 1.00 33.01 H new ATOM 509 N GLY A 34 10.513 4.057 -17.381 1.00 13.14 N ATOM 510 CA GLY A 34 11.429 5.184 -17.363 1.00 20.04 C ATOM 511 C GLY A 34 10.695 6.492 -17.664 1.00 32.42 C ATOM 512 O GLY A 34 11.180 7.316 -18.439 1.00 44.34 O ATOM 0 H GLY A 34 10.109 3.821 -16.475 1.00 13.14 H new ATOM 0 HA2 GLY A 34 11.911 5.250 -16.388 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.218 5.028 -18.099 1.00 20.04 H new ATOM 516 N LEU A 35 9.539 6.643 -17.034 1.00 32.24 N ATOM 517 CA LEU A 35 8.734 7.838 -17.226 1.00 31.25 C ATOM 518 C LEU A 35 8.870 8.741 -15.998 1.00 52.04 C ATOM 519 O LEU A 35 8.579 9.934 -16.066 1.00 22.11 O ATOM 520 CB LEU A 35 7.288 7.461 -17.555 1.00 41.23 C ATOM 521 CG LEU A 35 6.246 8.565 -17.355 1.00 31.03 C ATOM 522 CD1 LEU A 35 6.190 9.492 -18.570 1.00 5.42 C ATOM 523 CD2 LEU A 35 4.876 7.970 -17.023 1.00 1.05 C ATOM 0 H LEU A 35 9.141 5.959 -16.391 1.00 32.24 H new ATOM 0 HA LEU A 35 9.094 8.408 -18.083 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.246 7.133 -18.594 1.00 41.23 H new ATOM 0 HB3 LEU A 35 7.007 6.607 -16.939 1.00 41.23 H new ATOM 0 HG LEU A 35 6.549 9.172 -16.502 1.00 31.03 H new ATOM 0 HD11 LEU A 35 5.442 10.267 -18.402 1.00 5.42 H new ATOM 0 HD12 LEU A 35 7.165 9.955 -18.720 1.00 5.42 H new ATOM 0 HD13 LEU A 35 5.922 8.915 -19.456 1.00 5.42 H new ATOM 0 HD21 LEU A 35 4.154 8.775 -16.886 1.00 1.05 H new ATOM 0 HD22 LEU A 35 4.551 7.326 -17.840 1.00 1.05 H new ATOM 0 HD23 LEU A 35 4.946 7.385 -16.106 1.00 1.05 H new ATOM 535 N PHE A 36 9.311 8.137 -14.904 1.00 20.52 N ATOM 536 CA PHE A 36 9.489 8.871 -13.663 1.00 73.41 C ATOM 537 C PHE A 36 10.840 9.591 -13.641 1.00 62.01 C ATOM 538 O PHE A 36 11.843 9.050 -14.103 1.00 45.32 O ATOM 539 CB PHE A 36 9.452 7.848 -12.528 1.00 3.55 C ATOM 540 CG PHE A 36 8.056 7.292 -12.237 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.513 6.353 -13.058 1.00 21.25 C ATOM 542 CD2 PHE A 36 7.358 7.737 -11.158 1.00 55.31 C ATOM 543 CE1 PHE A 36 6.217 5.838 -12.788 1.00 11.12 C ATOM 544 CE2 PHE A 36 6.062 7.221 -10.888 1.00 43.54 C ATOM 545 CZ PHE A 36 5.519 6.283 -11.709 1.00 24.50 C ATOM 0 H PHE A 36 9.550 7.147 -14.852 1.00 20.52 H new ATOM 0 HA PHE A 36 8.705 9.621 -13.559 1.00 73.41 H new ATOM 0 HB2 PHE A 36 10.117 7.021 -12.776 1.00 3.55 H new ATOM 0 HB3 PHE A 36 9.844 8.311 -11.622 1.00 3.55 H new ATOM 0 HD1 PHE A 36 8.067 5.999 -13.915 1.00 21.25 H new ATOM 0 HD2 PHE A 36 7.789 8.483 -10.506 1.00 55.31 H new ATOM 0 HE1 PHE A 36 5.786 5.093 -13.440 1.00 11.12 H new ATOM 0 HE2 PHE A 36 5.508 7.574 -10.031 1.00 43.54 H new ATOM 0 HZ PHE A 36 4.534 5.891 -11.504 1.00 24.50 H new ATOM 555 N GLY A 37 10.822 10.800 -13.097 1.00 72.03 N ATOM 556 CA GLY A 37 12.032 11.598 -13.008 1.00 54.23 C ATOM 557 C GLY A 37 12.192 12.491 -14.241 1.00 11.10 C ATOM 558 O GLY A 37 13.263 13.051 -14.472 1.00 34.13 O ATOM 0 H GLY A 37 9.988 11.245 -12.714 1.00 72.03 H new ATOM 0 HA2 GLY A 37 12.000 12.215 -12.110 1.00 54.23 H new ATOM 0 HA3 GLY A 37 12.898 10.943 -12.914 1.00 54.23 H new ATOM 562 N ARG A 38 11.112 12.595 -15.001 1.00 20.32 N ATOM 563 CA ARG A 38 11.119 13.409 -16.205 1.00 21.31 C ATOM 564 C ARG A 38 9.744 14.043 -16.424 1.00 12.13 C ATOM 565 O ARG A 38 8.732 13.516 -15.965 1.00 64.01 O ATOM 566 CB ARG A 38 11.490 12.575 -17.432 1.00 72.11 C ATOM 567 CG ARG A 38 10.470 11.458 -17.665 1.00 4.21 C ATOM 568 CD ARG A 38 10.776 10.697 -18.956 1.00 70.22 C ATOM 569 NE ARG A 38 9.521 10.190 -19.554 1.00 24.34 N ATOM 570 CZ ARG A 38 9.450 9.112 -20.364 1.00 4.41 C ATOM 571 NH1 ARG A 38 10.563 8.416 -20.678 1.00 32.22 N ATOM 572 NH2 ARG A 38 8.274 8.747 -20.842 1.00 41.32 N1+ ATOM 0 H ARG A 38 10.226 12.129 -14.807 1.00 20.32 H new ATOM 0 HA ARG A 38 11.867 14.191 -16.073 1.00 21.31 H new ATOM 0 HB2 ARG A 38 11.539 13.217 -18.311 1.00 72.11 H new ATOM 0 HB3 ARG A 38 12.482 12.144 -17.297 1.00 72.11 H new ATOM 0 HG2 ARG A 38 10.481 10.769 -16.821 1.00 4.21 H new ATOM 0 HG3 ARG A 38 9.467 11.882 -17.717 1.00 4.21 H new ATOM 0 HD2 ARG A 38 11.286 11.352 -19.662 1.00 70.22 H new ATOM 0 HD3 ARG A 38 11.451 9.867 -18.747 1.00 70.22 H new ATOM 0 HE ARG A 38 8.655 10.686 -19.341 1.00 24.34 H new ATOM 0 HH11 ARG A 38 11.467 8.703 -20.303 1.00 32.22 H new ATOM 0 HH12 ARG A 38 10.500 7.603 -21.291 1.00 32.22 H new ATOM 0 HH21 ARG A 38 7.437 9.277 -20.598 1.00 41.32 H new ATOM 0 HH22 ARG A 38 8.202 7.935 -21.455 1.00 41.32 H new ATOM 585 N LYS A 39 9.752 15.168 -17.126 1.00 13.22 N ATOM 586 CA LYS A 39 8.518 15.879 -17.412 1.00 74.33 C ATOM 587 C LYS A 39 7.730 15.117 -18.480 1.00 3.51 C ATOM 588 O LYS A 39 8.102 14.007 -18.857 1.00 62.53 O ATOM 589 CB LYS A 39 8.812 17.333 -17.787 1.00 1.41 C ATOM 590 CG LYS A 39 9.778 17.971 -16.786 1.00 54.01 C ATOM 591 CD LYS A 39 10.111 19.411 -17.187 1.00 44.05 C ATOM 592 CE LYS A 39 10.613 20.212 -15.985 1.00 41.14 C ATOM 593 NZ LYS A 39 10.433 21.662 -16.218 1.00 34.23 N1+ ATOM 0 H LYS A 39 10.593 15.604 -17.504 1.00 13.22 H new ATOM 0 HA LYS A 39 7.890 15.923 -16.522 1.00 74.33 H new ATOM 0 HB2 LYS A 39 9.240 17.375 -18.789 1.00 1.41 H new ATOM 0 HB3 LYS A 39 7.882 17.901 -17.814 1.00 1.41 H new ATOM 0 HG2 LYS A 39 9.335 17.960 -15.790 1.00 54.01 H new ATOM 0 HG3 LYS A 39 10.694 17.383 -16.734 1.00 54.01 H new ATOM 0 HD2 LYS A 39 10.870 19.408 -17.969 1.00 44.05 H new ATOM 0 HD3 LYS A 39 9.225 19.890 -17.604 1.00 44.05 H new ATOM 0 HE2 LYS A 39 10.071 19.912 -15.088 1.00 41.14 H new ATOM 0 HE3 LYS A 39 11.666 19.994 -15.809 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 10.779 22.192 -15.393 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 10.970 21.947 -17.062 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 9.424 21.868 -16.363 1.00 34.23 H new ATOM 606 N THR A 40 6.656 15.744 -18.937 1.00 65.31 N ATOM 607 CA THR A 40 5.812 15.138 -19.954 1.00 31.43 C ATOM 608 C THR A 40 6.486 15.222 -21.325 1.00 44.43 C ATOM 609 O THR A 40 7.591 15.750 -21.447 1.00 33.44 O ATOM 610 CB THR A 40 4.446 15.825 -19.904 1.00 11.21 C ATOM 611 OG1 THR A 40 4.725 17.177 -20.254 1.00 13.44 O ATOM 612 CG2 THR A 40 3.886 15.915 -18.484 1.00 70.11 C ATOM 0 H THR A 40 6.351 16.665 -18.622 1.00 65.31 H new ATOM 0 HA THR A 40 5.664 14.075 -19.765 1.00 31.43 H new ATOM 0 HB THR A 40 3.744 15.282 -20.536 1.00 11.21 H new ATOM 0 HG1 THR A 40 3.884 17.656 -20.404 1.00 13.44 H new ATOM 0 HG21 THR A 40 2.916 16.411 -18.506 1.00 70.11 H new ATOM 0 HG22 THR A 40 3.771 14.912 -18.074 1.00 70.11 H new ATOM 0 HG23 THR A 40 4.571 16.487 -17.858 1.00 70.11 H new ATOM 620 N GLY A 41 5.792 14.695 -22.323 1.00 74.22 N ATOM 621 CA GLY A 41 6.309 14.703 -23.680 1.00 71.51 C ATOM 622 C GLY A 41 7.811 14.411 -23.697 1.00 41.34 C ATOM 623 O GLY A 41 8.599 15.221 -24.184 1.00 43.02 O ATOM 0 H GLY A 41 4.876 14.260 -22.218 1.00 74.22 H new ATOM 0 HA2 GLY A 41 5.783 13.958 -24.277 1.00 71.51 H new ATOM 0 HA3 GLY A 41 6.118 15.673 -24.140 1.00 71.51 H new ATOM 627 N GLN A 42 8.162 13.253 -23.159 1.00 44.12 N ATOM 628 CA GLN A 42 9.556 12.843 -23.106 1.00 73.11 C ATOM 629 C GLN A 42 9.840 11.786 -24.176 1.00 50.22 C ATOM 630 O GLN A 42 10.768 11.934 -24.969 1.00 50.14 O ATOM 631 CB GLN A 42 9.922 12.327 -21.714 1.00 52.53 C ATOM 632 CG GLN A 42 10.002 13.476 -20.707 1.00 41.42 C ATOM 633 CD GLN A 42 11.267 14.308 -20.924 1.00 13.22 C ATOM 634 OE1 GLN A 42 12.300 14.088 -20.313 1.00 42.03 O ATOM 635 NE2 GLN A 42 11.129 15.277 -21.826 1.00 33.53 N ATOM 0 H GLN A 42 7.505 12.585 -22.756 1.00 44.12 H new ATOM 0 HA GLN A 42 10.179 13.714 -23.310 1.00 73.11 H new ATOM 0 HB2 GLN A 42 9.179 11.601 -21.384 1.00 52.53 H new ATOM 0 HB3 GLN A 42 10.879 11.807 -21.755 1.00 52.53 H new ATOM 0 HG2 GLN A 42 9.123 14.112 -20.805 1.00 41.42 H new ATOM 0 HG3 GLN A 42 9.995 13.077 -19.693 1.00 41.42 H new ATOM 0 HE21 GLN A 42 10.236 15.407 -22.302 1.00 33.53 H new ATOM 0 HE22 GLN A 42 11.916 15.889 -22.041 1.00 33.53 H new ATOM 644 N ALA A 43 9.022 10.744 -24.163 1.00 21.43 N ATOM 645 CA ALA A 43 9.174 9.661 -25.122 1.00 13.43 C ATOM 646 C ALA A 43 9.534 10.245 -26.489 1.00 25.42 C ATOM 647 O ALA A 43 8.662 10.720 -27.215 1.00 21.44 O ATOM 648 CB ALA A 43 7.889 8.832 -25.162 1.00 52.04 C ATOM 0 H ALA A 43 8.252 10.626 -23.504 1.00 21.43 H new ATOM 0 HA ALA A 43 9.983 8.994 -24.825 1.00 13.43 H new ATOM 0 HB1 ALA A 43 8.002 8.020 -25.880 1.00 52.04 H new ATOM 0 HB2 ALA A 43 7.693 8.417 -24.173 1.00 52.04 H new ATOM 0 HB3 ALA A 43 7.055 9.467 -25.461 1.00 52.04 H new ATOM 654 N PRO A 44 10.854 10.190 -26.808 1.00 54.23 N ATOM 655 CA PRO A 44 11.341 10.707 -28.077 1.00 32.32 C ATOM 656 C PRO A 44 10.987 9.761 -29.226 1.00 45.34 C ATOM 657 O PRO A 44 11.194 8.552 -29.126 1.00 73.41 O ATOM 658 CB PRO A 44 12.840 10.874 -27.884 1.00 53.35 C ATOM 659 CG PRO A 44 13.205 10.013 -26.684 1.00 23.34 C ATOM 660 CD PRO A 44 11.916 9.634 -25.974 1.00 50.12 C ATOM 0 HA PRO A 44 10.880 11.656 -28.350 1.00 32.32 H new ATOM 0 HB2 PRO A 44 13.386 10.557 -28.773 1.00 53.35 H new ATOM 0 HB3 PRO A 44 13.097 11.919 -27.708 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.742 9.120 -27.004 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.866 10.558 -26.010 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.820 8.552 -25.880 1.00 50.12 H new ATOM 0 HD3 PRO A 44 11.884 10.046 -24.965 1.00 50.12 H new ATOM 668 N GLY A 45 10.463 10.347 -30.292 1.00 22.12 N ATOM 669 CA GLY A 45 10.080 9.572 -31.459 1.00 73.44 C ATOM 670 C GLY A 45 8.598 9.191 -31.402 1.00 55.25 C ATOM 671 O GLY A 45 8.079 8.564 -32.324 1.00 72.31 O ATOM 0 H GLY A 45 10.295 11.350 -30.372 1.00 22.12 H new ATOM 0 HA2 GLY A 45 10.277 10.148 -32.363 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.689 8.670 -31.517 1.00 73.44 H new ATOM 675 N TYR A 46 7.960 9.587 -30.310 1.00 11.53 N ATOM 676 CA TYR A 46 6.549 9.294 -30.122 1.00 1.24 C ATOM 677 C TYR A 46 5.675 10.369 -30.771 1.00 3.31 C ATOM 678 O TYR A 46 6.140 11.477 -31.034 1.00 11.32 O ATOM 679 CB TYR A 46 6.315 9.308 -28.610 1.00 41.13 C ATOM 680 CG TYR A 46 4.938 8.791 -28.188 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.352 7.748 -28.879 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.282 9.365 -27.119 1.00 52.02 C ATOM 683 CE1 TYR A 46 3.057 7.261 -28.482 1.00 65.11 C ATOM 684 CE2 TYR A 46 2.987 8.878 -26.724 1.00 32.21 C ATOM 685 CZ TYR A 46 2.437 7.850 -27.425 1.00 34.24 C ATOM 686 OH TYR A 46 1.213 7.389 -27.050 1.00 1.12 O ATOM 0 H TYR A 46 8.394 10.108 -29.547 1.00 11.53 H new ATOM 0 HA TYR A 46 6.291 8.338 -30.577 1.00 1.24 H new ATOM 0 HB2 TYR A 46 7.082 8.702 -28.128 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.437 10.327 -28.243 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.865 7.298 -29.716 1.00 44.14 H new ATOM 0 HD2 TYR A 46 4.740 10.180 -26.579 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.588 6.445 -29.012 1.00 65.11 H new ATOM 0 HE2 TYR A 46 2.463 9.319 -25.889 1.00 32.21 H new ATOM 0 HH TYR A 46 1.144 6.435 -27.263 1.00 1.12 H new ATOM 696 N SER A 47 4.424 10.004 -31.011 1.00 12.14 N ATOM 697 CA SER A 47 3.481 10.923 -31.625 1.00 63.25 C ATOM 698 C SER A 47 2.597 11.561 -30.551 1.00 53.23 C ATOM 699 O SER A 47 1.397 11.739 -30.756 1.00 5.24 O ATOM 700 CB SER A 47 2.618 10.210 -32.668 1.00 53.34 C ATOM 701 OG SER A 47 2.314 11.055 -33.776 1.00 2.34 O ATOM 0 H SER A 47 4.042 9.084 -30.791 1.00 12.14 H new ATOM 0 HA SER A 47 4.046 11.705 -32.133 1.00 63.25 H new ATOM 0 HB2 SER A 47 3.138 9.320 -33.022 1.00 53.34 H new ATOM 0 HB3 SER A 47 1.691 9.873 -32.203 1.00 53.34 H new ATOM 0 HG SER A 47 1.763 10.564 -34.421 1.00 2.34 H new ATOM 707 N TYR A 48 3.225 11.886 -29.431 1.00 51.45 N ATOM 708 CA TYR A 48 2.511 12.500 -28.324 1.00 53.45 C ATOM 709 C TYR A 48 1.483 13.514 -28.830 1.00 22.32 C ATOM 710 O TYR A 48 1.584 13.997 -29.957 1.00 41.51 O ATOM 711 CB TYR A 48 3.567 13.232 -27.495 1.00 50.11 C ATOM 712 CG TYR A 48 4.038 12.457 -26.263 1.00 52.33 C ATOM 713 CD1 TYR A 48 3.116 11.834 -25.445 1.00 54.41 C ATOM 714 CD2 TYR A 48 5.384 12.381 -25.968 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.559 11.106 -24.285 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.827 11.651 -24.808 1.00 74.44 C ATOM 717 CZ TYR A 48 4.893 11.049 -24.024 1.00 60.15 C ATOM 718 OH TYR A 48 5.311 10.361 -22.928 1.00 3.35 O ATOM 0 H TYR A 48 4.220 11.736 -29.266 1.00 51.45 H new ATOM 0 HA TYR A 48 1.976 11.746 -27.747 1.00 53.45 H new ATOM 0 HB2 TYR A 48 4.428 13.445 -28.129 1.00 50.11 H new ATOM 0 HB3 TYR A 48 3.162 14.192 -27.175 1.00 50.11 H new ATOM 0 HD1 TYR A 48 2.063 11.893 -25.676 1.00 54.41 H new ATOM 0 HD2 TYR A 48 6.105 12.869 -26.607 1.00 33.34 H new ATOM 0 HE1 TYR A 48 2.848 10.616 -23.636 1.00 15.30 H new ATOM 0 HE2 TYR A 48 6.877 11.583 -24.566 1.00 74.44 H new ATOM 0 HH TYR A 48 6.288 10.404 -22.868 1.00 3.35 H new ATOM 728 N THR A 49 0.517 13.807 -27.972 1.00 35.11 N ATOM 729 CA THR A 49 -0.528 14.755 -28.319 1.00 64.22 C ATOM 730 C THR A 49 -0.109 16.176 -27.934 1.00 54.14 C ATOM 731 O THR A 49 0.784 16.361 -27.108 1.00 75.51 O ATOM 732 CB THR A 49 -1.823 14.300 -27.642 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.399 13.819 -26.370 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.437 13.073 -28.319 1.00 63.01 C ATOM 0 H THR A 49 0.436 13.405 -27.038 1.00 35.11 H new ATOM 0 HA THR A 49 -0.697 14.780 -29.395 1.00 64.22 H new ATOM 0 HB THR A 49 -2.544 15.118 -27.650 1.00 13.11 H new ATOM 0 HG1 THR A 49 -1.905 14.272 -25.664 1.00 51.35 H new ATOM 0 HG21 THR A 49 -3.353 12.791 -27.800 1.00 63.01 H new ATOM 0 HG22 THR A 49 -2.666 13.308 -29.359 1.00 63.01 H new ATOM 0 HG23 THR A 49 -1.730 12.245 -28.281 1.00 63.01 H new ATOM 742 N ALA A 50 -0.773 17.142 -28.550 1.00 24.34 N ATOM 743 CA ALA A 50 -0.480 18.540 -28.282 1.00 24.32 C ATOM 744 C ALA A 50 -0.950 18.893 -26.870 1.00 54.32 C ATOM 745 O ALA A 50 -0.661 19.979 -26.369 1.00 62.11 O ATOM 746 CB ALA A 50 -1.138 19.414 -29.352 1.00 42.13 C ATOM 0 H ALA A 50 -1.513 16.985 -29.234 1.00 24.34 H new ATOM 0 HA ALA A 50 0.594 18.723 -28.327 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -0.918 20.463 -29.151 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -0.748 19.143 -30.333 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -2.217 19.260 -29.335 1.00 42.13 H new ATOM 752 N ALA A 51 -1.668 17.956 -26.268 1.00 13.53 N ATOM 753 CA ALA A 51 -2.182 18.156 -24.923 1.00 20.33 C ATOM 754 C ALA A 51 -1.276 17.432 -23.924 1.00 71.23 C ATOM 755 O ALA A 51 -1.479 17.529 -22.715 1.00 42.11 O ATOM 756 CB ALA A 51 -3.632 17.673 -24.853 1.00 31.52 C ATOM 0 H ALA A 51 -1.906 17.057 -26.686 1.00 13.53 H new ATOM 0 HA ALA A 51 -2.179 19.215 -24.664 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -4.017 17.823 -23.844 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -4.238 18.238 -25.561 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -3.675 16.613 -25.104 1.00 31.52 H new ATOM 762 N ASN A 52 -0.298 16.723 -24.467 1.00 33.55 N ATOM 763 CA ASN A 52 0.639 15.983 -23.639 1.00 3.30 C ATOM 764 C ASN A 52 1.710 16.938 -23.110 1.00 32.21 C ATOM 765 O ASN A 52 1.790 17.184 -21.908 1.00 0.33 O ATOM 766 CB ASN A 52 1.338 14.886 -24.443 1.00 62.11 C ATOM 767 CG ASN A 52 2.546 14.334 -23.683 1.00 74.35 C ATOM 768 OD1 ASN A 52 3.585 14.036 -24.250 1.00 73.55 O ATOM 769 ND2 ASN A 52 2.353 14.215 -22.373 1.00 24.25 N ATOM 0 H ASN A 52 -0.134 16.645 -25.471 1.00 33.55 H new ATOM 0 HA ASN A 52 0.080 15.529 -22.821 1.00 3.30 H new ATOM 0 HB2 ASN A 52 0.635 14.079 -24.651 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.660 15.285 -25.405 1.00 62.11 H new ATOM 0 HD21 ASN A 52 3.100 13.856 -21.778 1.00 24.25 H new ATOM 0 HD22 ASN A 52 1.458 14.483 -21.963 1.00 24.25 H new ATOM 776 N LYS A 53 2.509 17.450 -24.035 1.00 51.52 N ATOM 777 CA LYS A 53 3.573 18.372 -23.678 1.00 63.12 C ATOM 778 C LYS A 53 2.960 19.665 -23.134 1.00 71.04 C ATOM 779 O LYS A 53 3.617 20.410 -22.409 1.00 34.03 O ATOM 780 CB LYS A 53 4.515 18.590 -24.864 1.00 51.14 C ATOM 781 CG LYS A 53 4.693 17.299 -25.666 1.00 72.33 C ATOM 782 CD LYS A 53 3.926 17.366 -26.988 1.00 61.33 C ATOM 783 CE LYS A 53 4.829 17.854 -28.123 1.00 25.12 C ATOM 784 NZ LYS A 53 5.738 16.771 -28.563 1.00 11.21 N1+ ATOM 0 H LYS A 53 2.440 17.243 -25.031 1.00 51.52 H new ATOM 0 HA LYS A 53 4.190 17.952 -22.884 1.00 63.12 H new ATOM 0 HB2 LYS A 53 4.117 19.372 -25.510 1.00 51.14 H new ATOM 0 HB3 LYS A 53 5.484 18.936 -24.505 1.00 51.14 H new ATOM 0 HG2 LYS A 53 5.752 17.132 -25.864 1.00 72.33 H new ATOM 0 HG3 LYS A 53 4.341 16.451 -25.079 1.00 72.33 H new ATOM 0 HD2 LYS A 53 3.529 16.381 -27.232 1.00 61.33 H new ATOM 0 HD3 LYS A 53 3.073 18.036 -26.884 1.00 61.33 H new ATOM 0 HE2 LYS A 53 4.220 18.189 -28.962 1.00 25.12 H new ATOM 0 HE3 LYS A 53 5.411 18.713 -27.789 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 6.197 17.044 -29.455 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 6.464 16.610 -27.836 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 5.193 15.897 -28.707 1.00 11.21 H new ATOM 797 N ASN A 54 1.709 19.891 -23.505 1.00 23.11 N ATOM 798 CA ASN A 54 1.000 21.080 -23.065 1.00 62.43 C ATOM 799 C ASN A 54 1.278 21.313 -21.579 1.00 74.05 C ATOM 800 O ASN A 54 1.911 22.301 -21.209 1.00 24.23 O ATOM 801 CB ASN A 54 -0.511 20.919 -23.243 1.00 40.12 C ATOM 802 CG ASN A 54 -1.233 22.251 -23.032 1.00 73.51 C ATOM 803 OD1 ASN A 54 -1.309 22.778 -21.935 1.00 23.41 O ATOM 804 ND2 ASN A 54 -1.758 22.762 -24.142 1.00 32.23 N ATOM 0 H ASN A 54 1.167 19.270 -24.106 1.00 23.11 H new ATOM 0 HA ASN A 54 1.346 21.920 -23.667 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -0.725 20.540 -24.242 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -0.888 20.181 -22.535 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.262 23.648 -24.107 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -1.657 22.268 -25.028 1.00 32.23 H new ATOM 811 N LYS A 55 0.794 20.386 -20.766 1.00 72.24 N ATOM 812 CA LYS A 55 0.982 20.478 -19.328 1.00 1.14 C ATOM 813 C LYS A 55 2.445 20.814 -19.031 1.00 53.42 C ATOM 814 O LYS A 55 2.801 21.984 -18.894 1.00 12.22 O ATOM 815 CB LYS A 55 0.493 19.202 -18.641 1.00 73.04 C ATOM 816 CG LYS A 55 -1.030 19.208 -18.493 1.00 64.50 C ATOM 817 CD LYS A 55 -1.489 20.364 -17.603 1.00 75.50 C ATOM 818 CE LYS A 55 -0.593 20.497 -16.370 1.00 64.34 C ATOM 819 NZ LYS A 55 -1.260 21.308 -15.328 1.00 3.42 N1+ ATOM 0 H LYS A 55 0.271 19.567 -21.076 1.00 72.24 H new ATOM 0 HA LYS A 55 0.378 21.286 -18.915 1.00 1.14 H new ATOM 0 HB2 LYS A 55 0.802 18.332 -19.220 1.00 73.04 H new ATOM 0 HB3 LYS A 55 0.957 19.113 -17.659 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -1.494 19.294 -19.475 1.00 64.50 H new ATOM 0 HG3 LYS A 55 -1.361 18.262 -18.066 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.472 21.294 -18.171 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -2.521 20.200 -17.291 1.00 75.50 H new ATOM 0 HE2 LYS A 55 -0.359 19.508 -15.975 1.00 64.34 H new ATOM 0 HE3 LYS A 55 0.353 20.961 -16.649 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 -0.637 21.388 -14.499 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -1.461 22.257 -15.703 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 -2.151 20.850 -15.049 1.00 3.42 H new ATOM 832 N GLY A 56 3.253 19.767 -18.940 1.00 41.10 N ATOM 833 CA GLY A 56 4.669 19.938 -18.662 1.00 23.55 C ATOM 834 C GLY A 56 4.930 19.977 -17.154 1.00 73.03 C ATOM 835 O GLY A 56 5.083 21.052 -16.575 1.00 71.12 O ATOM 0 H GLY A 56 2.954 18.798 -19.054 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.233 19.121 -19.111 1.00 23.55 H new ATOM 0 HA3 GLY A 56 5.025 20.861 -19.120 1.00 23.55 H new ATOM 839 N ILE A 57 4.975 18.792 -16.563 1.00 34.25 N ATOM 840 CA ILE A 57 5.215 18.677 -15.135 1.00 4.20 C ATOM 841 C ILE A 57 6.022 17.407 -14.858 1.00 44.42 C ATOM 842 O ILE A 57 5.801 16.377 -15.493 1.00 10.04 O ATOM 843 CB ILE A 57 3.897 18.750 -14.361 1.00 10.34 C ATOM 844 CG1 ILE A 57 2.747 18.162 -15.183 1.00 23.30 C ATOM 845 CG2 ILE A 57 3.604 20.181 -13.908 1.00 35.13 C ATOM 846 CD1 ILE A 57 2.921 16.653 -15.371 1.00 51.13 C ATOM 0 H ILE A 57 4.849 17.903 -17.047 1.00 34.25 H new ATOM 0 HA ILE A 57 5.812 19.518 -14.781 1.00 4.20 H new ATOM 0 HB ILE A 57 3.995 18.143 -13.461 1.00 10.34 H new ATOM 0 HG12 ILE A 57 1.799 18.363 -14.684 1.00 23.30 H new ATOM 0 HG13 ILE A 57 2.704 18.651 -16.156 1.00 23.30 H new ATOM 0 HG21 ILE A 57 2.662 20.204 -13.361 1.00 35.13 H new ATOM 0 HG22 ILE A 57 4.408 20.530 -13.260 1.00 35.13 H new ATOM 0 HG23 ILE A 57 3.533 20.831 -14.780 1.00 35.13 H new ATOM 0 HD11 ILE A 57 2.090 16.261 -15.958 1.00 51.13 H new ATOM 0 HD12 ILE A 57 3.858 16.457 -15.892 1.00 51.13 H new ATOM 0 HD13 ILE A 57 2.939 16.165 -14.397 1.00 51.13 H new ATOM 858 N ILE A 58 6.938 17.521 -13.908 1.00 31.21 N ATOM 859 CA ILE A 58 7.778 16.394 -13.540 1.00 43.43 C ATOM 860 C ILE A 58 6.899 15.259 -13.012 1.00 60.14 C ATOM 861 O ILE A 58 6.536 15.246 -11.837 1.00 21.20 O ATOM 862 CB ILE A 58 8.868 16.836 -12.560 1.00 45.12 C ATOM 863 CG1 ILE A 58 9.831 17.825 -13.220 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.600 15.627 -11.973 1.00 60.01 C ATOM 865 CD1 ILE A 58 10.892 17.092 -14.041 1.00 11.43 C ATOM 0 H ILE A 58 7.117 18.376 -13.382 1.00 31.21 H new ATOM 0 HA ILE A 58 8.304 16.009 -14.414 1.00 43.43 H new ATOM 0 HB ILE A 58 8.391 17.357 -11.730 1.00 45.12 H new ATOM 0 HG12 ILE A 58 9.274 18.506 -13.864 1.00 53.42 H new ATOM 0 HG13 ILE A 58 10.314 18.433 -12.455 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.369 15.968 -11.280 1.00 60.01 H new ATOM 0 HG22 ILE A 58 8.889 14.994 -11.443 1.00 60.01 H new ATOM 0 HG23 ILE A 58 10.064 15.057 -12.778 1.00 60.01 H new ATOM 0 HD11 ILE A 58 11.563 17.818 -14.499 1.00 11.43 H new ATOM 0 HD12 ILE A 58 11.463 16.430 -13.390 1.00 11.43 H new ATOM 0 HD13 ILE A 58 10.407 16.504 -14.820 1.00 11.43 H new ATOM 877 N TRP A 59 6.582 14.334 -13.906 1.00 42.03 N ATOM 878 CA TRP A 59 5.753 13.197 -13.545 1.00 53.42 C ATOM 879 C TRP A 59 6.276 12.630 -12.224 1.00 35.14 C ATOM 880 O TRP A 59 7.463 12.746 -11.921 1.00 11.40 O ATOM 881 CB TRP A 59 5.722 12.161 -14.670 1.00 61.43 C ATOM 882 CG TRP A 59 4.800 12.532 -15.833 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.101 12.596 -17.137 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.404 12.888 -15.743 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.006 12.967 -17.891 1.00 20.21 N ATOM 886 CE2 TRP A 59 2.942 13.151 -17.017 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.560 12.987 -14.623 1.00 30.40 C ATOM 888 CZ2 TRP A 59 1.621 13.527 -17.291 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.244 13.365 -14.913 1.00 15.13 C ATOM 890 CH2 TRP A 59 0.763 13.632 -16.189 1.00 21.05 C ATOM 0 H TRP A 59 6.885 14.349 -14.880 1.00 42.03 H new ATOM 0 HA TRP A 59 4.717 13.505 -13.405 1.00 53.42 H new ATOM 0 HB2 TRP A 59 6.734 12.024 -15.052 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.404 11.203 -14.259 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.078 12.384 -17.547 1.00 71.34 H new ATOM 0 HE1 TRP A 59 3.982 13.084 -18.904 1.00 20.21 H new ATOM 0 HE3 TRP A 59 2.900 12.787 -13.618 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.282 13.725 -18.297 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.554 13.456 -14.087 1.00 15.13 H new ATOM 0 HH2 TRP A 59 -0.268 13.919 -16.330 1.00 21.05 H new ATOM 901 N GLY A 60 5.365 12.029 -11.472 1.00 53.12 N ATOM 902 CA GLY A 60 5.721 11.445 -10.190 1.00 65.12 C ATOM 903 C GLY A 60 4.471 11.144 -9.360 1.00 54.35 C ATOM 904 O GLY A 60 3.411 11.720 -9.596 1.00 52.13 O ATOM 0 H GLY A 60 4.382 11.934 -11.726 1.00 53.12 H new ATOM 0 HA2 GLY A 60 6.287 10.527 -10.349 1.00 65.12 H new ATOM 0 HA3 GLY A 60 6.370 12.128 -9.642 1.00 65.12 H new ATOM 908 N GLU A 61 4.637 10.242 -8.404 1.00 1.21 N ATOM 909 CA GLU A 61 3.537 9.858 -7.537 1.00 74.52 C ATOM 910 C GLU A 61 2.684 11.080 -7.190 1.00 21.13 C ATOM 911 O GLU A 61 1.470 10.967 -7.023 1.00 72.12 O ATOM 912 CB GLU A 61 4.050 9.169 -6.271 1.00 44.23 C ATOM 913 CG GLU A 61 5.429 9.702 -5.878 1.00 1.31 C ATOM 914 CD GLU A 61 5.589 9.739 -4.357 1.00 23.15 C ATOM 915 OE1 GLU A 61 5.528 8.689 -3.701 1.00 64.15 O ATOM 916 OE2 GLU A 61 5.786 10.913 -3.859 1.00 43.33 O1- ATOM 0 H GLU A 61 5.518 9.766 -8.211 1.00 1.21 H new ATOM 0 HA GLU A 61 2.912 9.142 -8.071 1.00 74.52 H new ATOM 0 HB2 GLU A 61 3.347 9.331 -5.454 1.00 44.23 H new ATOM 0 HB3 GLU A 61 4.105 8.093 -6.435 1.00 44.23 H new ATOM 0 HG2 GLU A 61 6.204 9.072 -6.314 1.00 1.31 H new ATOM 0 HG3 GLU A 61 5.566 10.703 -6.286 1.00 1.31 H new ATOM 924 N ASP A 62 3.353 12.219 -7.090 1.00 52.34 N ATOM 925 CA ASP A 62 2.671 13.461 -6.764 1.00 22.22 C ATOM 926 C ASP A 62 1.813 13.894 -7.956 1.00 44.15 C ATOM 927 O ASP A 62 0.595 14.024 -7.833 1.00 22.13 O ATOM 928 CB ASP A 62 3.673 14.579 -6.474 1.00 1.41 C ATOM 929 CG ASP A 62 4.422 14.447 -5.146 1.00 52.20 C ATOM 930 OD1 ASP A 62 4.425 15.372 -4.320 1.00 2.01 O ATOM 931 OD2 ASP A 62 5.029 13.322 -4.972 1.00 21.24 O1- ATOM 0 H ASP A 62 4.360 12.309 -7.229 1.00 52.34 H new ATOM 0 HA ASP A 62 2.058 13.287 -5.880 1.00 22.22 H new ATOM 0 HB2 ASP A 62 4.402 14.612 -7.284 1.00 1.41 H new ATOM 0 HB3 ASP A 62 3.144 15.532 -6.482 1.00 1.41 H new ATOM 937 N THR A 63 2.481 14.103 -9.081 1.00 72.52 N ATOM 938 CA THR A 63 1.794 14.518 -10.292 1.00 21.51 C ATOM 939 C THR A 63 0.898 13.392 -10.810 1.00 21.32 C ATOM 940 O THR A 63 0.122 13.590 -11.743 1.00 40.52 O ATOM 941 CB THR A 63 2.851 14.967 -11.303 1.00 0.41 C ATOM 942 OG1 THR A 63 3.904 14.020 -11.149 1.00 52.45 O ATOM 943 CG2 THR A 63 3.493 16.304 -10.924 1.00 31.44 C ATOM 0 H THR A 63 3.490 13.993 -9.179 1.00 72.52 H new ATOM 0 HA THR A 63 1.127 15.359 -10.101 1.00 21.51 H new ATOM 0 HB THR A 63 2.397 15.049 -12.290 1.00 0.41 H new ATOM 0 HG1 THR A 63 4.768 14.476 -11.224 1.00 52.45 H new ATOM 0 HG21 THR A 63 4.235 16.577 -11.674 1.00 31.44 H new ATOM 0 HG22 THR A 63 2.725 17.076 -10.876 1.00 31.44 H new ATOM 0 HG23 THR A 63 3.976 16.213 -9.951 1.00 31.44 H new ATOM 951 N LEU A 64 1.036 12.232 -10.182 1.00 13.22 N ATOM 952 CA LEU A 64 0.249 11.074 -10.568 1.00 63.53 C ATOM 953 C LEU A 64 -0.943 10.933 -9.617 1.00 64.34 C ATOM 954 O LEU A 64 -2.019 10.498 -10.026 1.00 55.10 O ATOM 955 CB LEU A 64 1.131 9.826 -10.637 1.00 44.42 C ATOM 956 CG LEU A 64 2.154 9.790 -11.774 1.00 60.21 C ATOM 957 CD1 LEU A 64 3.180 8.678 -11.554 1.00 64.04 C ATOM 958 CD2 LEU A 64 1.460 9.669 -13.133 1.00 52.11 C ATOM 0 H LEU A 64 1.681 12.071 -9.409 1.00 13.22 H new ATOM 0 HA LEU A 64 -0.156 11.206 -11.571 1.00 63.53 H new ATOM 0 HB2 LEU A 64 1.665 9.730 -9.691 1.00 44.42 H new ATOM 0 HB3 LEU A 64 0.485 8.953 -10.729 1.00 44.42 H new ATOM 0 HG LEU A 64 2.698 10.734 -11.773 1.00 60.21 H new ATOM 0 HD11 LEU A 64 3.895 8.675 -12.377 1.00 64.04 H new ATOM 0 HD12 LEU A 64 3.707 8.850 -10.616 1.00 64.04 H new ATOM 0 HD13 LEU A 64 2.670 7.715 -11.513 1.00 64.04 H new ATOM 0 HD21 LEU A 64 2.210 9.646 -13.924 1.00 52.11 H new ATOM 0 HD22 LEU A 64 0.874 8.751 -13.162 1.00 52.11 H new ATOM 0 HD23 LEU A 64 0.802 10.525 -13.283 1.00 52.11 H new ATOM 970 N MET A 65 -0.709 11.309 -8.368 1.00 33.24 N ATOM 971 CA MET A 65 -1.751 11.230 -7.357 1.00 54.13 C ATOM 972 C MET A 65 -2.851 12.259 -7.622 1.00 25.33 C ATOM 973 O MET A 65 -3.941 12.166 -7.058 1.00 22.02 O ATOM 974 CB MET A 65 -1.140 11.478 -5.976 1.00 42.51 C ATOM 975 CG MET A 65 -0.709 10.164 -5.323 1.00 50.02 C ATOM 976 SD MET A 65 -2.047 9.501 -4.344 1.00 13.13 S ATOM 977 CE MET A 65 -3.073 8.826 -5.640 1.00 15.21 C ATOM 0 H MET A 65 0.185 11.669 -8.033 1.00 33.24 H new ATOM 0 HA MET A 65 -2.195 10.235 -7.395 1.00 54.13 H new ATOM 0 HB2 MET A 65 -0.280 12.141 -6.069 1.00 42.51 H new ATOM 0 HB3 MET A 65 -1.866 11.984 -5.339 1.00 42.51 H new ATOM 0 HG2 MET A 65 -0.418 9.446 -6.089 1.00 50.02 H new ATOM 0 HG3 MET A 65 0.165 10.331 -4.694 1.00 50.02 H new ATOM 0 HE1 MET A 65 -3.785 8.121 -5.211 1.00 15.21 H new ATOM 0 HE2 MET A 65 -3.614 9.633 -6.133 1.00 15.21 H new ATOM 0 HE3 MET A 65 -2.447 8.311 -6.368 1.00 15.21 H new ATOM 987 N GLU A 66 -2.529 13.216 -8.479 1.00 74.14 N ATOM 988 CA GLU A 66 -3.477 14.261 -8.825 1.00 73.33 C ATOM 989 C GLU A 66 -3.970 14.076 -10.262 1.00 2.43 C ATOM 990 O GLU A 66 -5.053 14.540 -10.615 1.00 72.31 O ATOM 991 CB GLU A 66 -2.860 15.647 -8.632 1.00 53.20 C ATOM 992 CG GLU A 66 -3.944 16.709 -8.437 1.00 12.14 C ATOM 993 CD GLU A 66 -3.360 17.984 -7.827 1.00 45.11 C ATOM 994 OE1 GLU A 66 -2.150 18.049 -7.566 1.00 41.11 O ATOM 995 OE2 GLU A 66 -4.212 18.931 -7.623 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.624 13.290 -8.944 1.00 74.14 H new ATOM 0 HA GLU A 66 -4.333 14.184 -8.155 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -2.197 15.636 -7.767 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -2.249 15.901 -9.498 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -4.408 16.940 -9.396 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -4.729 16.318 -7.789 1.00 12.14 H new ATOM 1003 N TYR A 67 -3.152 13.397 -11.052 1.00 23.00 N ATOM 1004 CA TYR A 67 -3.492 13.145 -12.442 1.00 3.25 C ATOM 1005 C TYR A 67 -4.335 11.876 -12.579 1.00 54.14 C ATOM 1006 O TYR A 67 -5.417 11.905 -13.163 1.00 20.25 O ATOM 1007 CB TYR A 67 -2.162 12.941 -13.170 1.00 71.14 C ATOM 1008 CG TYR A 67 -2.298 12.263 -14.536 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.642 13.008 -15.644 1.00 40.42 C ATOM 1010 CD2 TYR A 67 -2.075 10.907 -14.657 1.00 64.21 C ATOM 1011 CE1 TYR A 67 -2.770 12.370 -16.929 1.00 20.05 C ATOM 1012 CE2 TYR A 67 -2.203 10.269 -15.942 1.00 44.34 C ATOM 1013 CZ TYR A 67 -2.544 11.032 -17.015 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.666 10.430 -18.227 1.00 60.35 O ATOM 0 H TYR A 67 -2.254 13.013 -10.756 1.00 23.00 H new ATOM 0 HA TYR A 67 -4.071 13.973 -12.852 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.680 13.910 -13.303 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -1.504 12.341 -12.542 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.815 14.070 -15.548 1.00 40.42 H new ATOM 0 HD2 TYR A 67 -1.805 10.324 -13.789 1.00 64.21 H new ATOM 0 HE1 TYR A 67 -3.040 12.942 -17.805 1.00 20.05 H new ATOM 0 HE2 TYR A 67 -2.032 9.208 -16.051 1.00 44.34 H new ATOM 0 HH TYR A 67 -3.016 9.522 -18.108 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.806 10.791 -12.031 1.00 23.24 N ATOM 1025 CA LEU A 68 -4.497 9.514 -12.085 1.00 1.14 C ATOM 1026 C LEU A 68 -5.990 9.735 -11.840 1.00 70.03 C ATOM 1027 O LEU A 68 -6.823 9.330 -12.650 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.856 8.518 -11.117 1.00 71.15 C ATOM 1029 CG LEU A 68 -2.557 7.863 -11.591 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -1.855 7.139 -10.439 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -2.812 6.934 -12.780 1.00 54.34 C ATOM 0 H LEU A 68 -2.908 10.770 -11.548 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.399 9.070 -13.076 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.658 9.032 -10.176 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -4.580 7.731 -10.904 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.885 8.649 -11.935 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -0.935 6.682 -10.803 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -1.618 7.854 -9.651 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -2.512 6.365 -10.042 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -1.872 6.482 -13.097 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -3.511 6.151 -12.486 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -3.235 7.507 -13.605 1.00 54.34 H new ATOM 1043 N GLU A 69 -6.285 10.378 -10.720 1.00 20.13 N ATOM 1044 CA GLU A 69 -7.663 10.659 -10.357 1.00 44.21 C ATOM 1045 C GLU A 69 -8.448 11.132 -11.583 1.00 21.20 C ATOM 1046 O GLU A 69 -9.575 10.695 -11.810 1.00 32.34 O ATOM 1047 CB GLU A 69 -7.735 11.689 -9.229 1.00 23.33 C ATOM 1048 CG GLU A 69 -7.702 13.114 -9.785 1.00 33.31 C ATOM 1049 CD GLU A 69 -7.689 14.144 -8.653 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -7.213 15.272 -8.847 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -8.197 13.737 -7.539 1.00 54.32 O1- ATOM 0 H GLU A 69 -5.592 10.713 -10.051 1.00 20.13 H new ATOM 0 HA GLU A 69 -8.117 9.738 -9.991 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -8.649 11.540 -8.654 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.900 11.543 -8.544 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -6.818 13.244 -10.410 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -8.571 13.280 -10.422 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.821 12.020 -12.340 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.447 12.558 -13.537 1.00 10.35 C ATOM 1061 C ASN A 70 -7.364 12.903 -14.562 1.00 50.13 C ATOM 1062 O ASN A 70 -6.814 14.003 -14.544 1.00 4.21 O ATOM 1063 CB ASN A 70 -9.225 13.836 -13.224 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.471 13.950 -14.106 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.218 13.886 -15.410 1.00 62.01 O flip ATOM 1066 ND2 ASN A 70 -11.587 14.085 -13.634 1.00 64.01 N flip ATOM 0 H ASN A 70 -6.886 12.381 -12.148 1.00 12.20 H new ATOM 0 HA ASN A 70 -9.132 11.805 -13.927 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -9.517 13.840 -12.174 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -8.584 14.704 -13.380 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -11.711 14.127 -12.622 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -12.396 14.156 -14.251 1.00 64.01 H new ATOM 1073 N PRO A 71 -7.082 11.916 -15.455 1.00 2.03 N ATOM 1074 CA PRO A 71 -6.076 12.104 -16.485 1.00 62.33 C ATOM 1075 C PRO A 71 -6.596 13.012 -17.601 1.00 21.13 C ATOM 1076 O PRO A 71 -5.812 13.592 -18.351 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.740 10.703 -16.968 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.896 9.821 -16.525 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.712 10.600 -15.506 1.00 43.43 C ATOM 0 HA PRO A 71 -5.184 12.608 -16.113 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.625 10.681 -18.052 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.799 10.358 -16.540 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.515 9.545 -17.379 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -6.524 8.894 -16.088 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.757 10.673 -15.807 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.695 10.115 -14.530 1.00 43.43 H new ATOM 1087 N LYS A 72 -7.915 13.109 -17.676 1.00 52.22 N ATOM 1088 CA LYS A 72 -8.549 13.937 -18.686 1.00 43.01 C ATOM 1089 C LYS A 72 -8.283 15.411 -18.373 1.00 54.30 C ATOM 1090 O LYS A 72 -7.513 16.068 -19.071 1.00 52.53 O ATOM 1091 CB LYS A 72 -10.035 13.592 -18.807 1.00 3.34 C ATOM 1092 CG LYS A 72 -10.836 14.791 -19.321 1.00 13.21 C ATOM 1093 CD LYS A 72 -11.957 14.338 -20.260 1.00 21.22 C ATOM 1094 CE LYS A 72 -13.179 13.870 -19.468 1.00 74.53 C ATOM 1095 NZ LYS A 72 -13.727 14.980 -18.657 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.562 12.627 -17.052 1.00 52.22 H new ATOM 0 HA LYS A 72 -8.118 13.737 -19.667 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -10.162 12.748 -19.485 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -10.420 13.282 -17.836 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -11.260 15.338 -18.479 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -10.173 15.479 -19.846 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -12.239 15.159 -20.919 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -11.599 13.528 -20.896 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -13.943 13.500 -20.152 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -12.903 13.039 -18.819 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -14.750 14.845 -18.530 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -13.261 14.993 -17.727 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -13.555 15.883 -19.143 1.00 65.43 H new ATOM 1108 N LYS A 73 -8.936 15.886 -17.323 1.00 54.43 N ATOM 1109 CA LYS A 73 -8.780 17.271 -16.909 1.00 14.10 C ATOM 1110 C LYS A 73 -7.297 17.645 -16.948 1.00 65.14 C ATOM 1111 O LYS A 73 -6.884 18.475 -17.756 1.00 73.42 O ATOM 1112 CB LYS A 73 -9.437 17.499 -15.546 1.00 44.31 C ATOM 1113 CG LYS A 73 -10.904 17.902 -15.706 1.00 44.45 C ATOM 1114 CD LYS A 73 -11.355 18.796 -14.549 1.00 21.13 C ATOM 1115 CE LYS A 73 -12.880 18.919 -14.513 1.00 32.30 C ATOM 1116 NZ LYS A 73 -13.332 20.021 -15.392 1.00 11.51 N1+ ATOM 0 H LYS A 73 -9.574 15.337 -16.746 1.00 54.43 H new ATOM 0 HA LYS A 73 -9.296 17.937 -17.601 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -9.369 16.590 -14.949 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -8.899 18.277 -15.005 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -11.040 18.428 -16.651 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -11.528 17.009 -15.745 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -10.998 18.384 -13.605 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -10.909 19.785 -14.654 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -13.334 17.981 -14.833 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -13.212 19.102 -13.491 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -14.369 20.091 -15.356 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -12.913 20.917 -15.069 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -13.032 19.831 -16.369 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.536 17.015 -16.063 1.00 0.35 N ATOM 1130 CA TYR A 74 -5.109 17.273 -15.987 1.00 13.35 C ATOM 1131 C TYR A 74 -4.513 17.479 -17.381 1.00 21.32 C ATOM 1132 O TYR A 74 -3.861 18.490 -17.637 1.00 50.24 O ATOM 1133 CB TYR A 74 -4.488 16.023 -15.360 1.00 41.13 C ATOM 1134 CG TYR A 74 -3.185 16.287 -14.603 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -2.026 16.562 -15.300 1.00 53.12 C ATOM 1136 CD2 TYR A 74 -3.170 16.251 -13.223 1.00 25.24 C ATOM 1137 CE1 TYR A 74 -0.800 16.811 -14.587 1.00 44.42 C ATOM 1138 CE2 TYR A 74 -1.943 16.501 -12.510 1.00 2.04 C ATOM 1139 CZ TYR A 74 -0.819 16.768 -13.227 1.00 54.11 C ATOM 1140 OH TYR A 74 0.340 17.003 -12.554 1.00 35.30 O ATOM 0 H TYR A 74 -6.882 16.327 -15.394 1.00 0.35 H new ATOM 0 HA TYR A 74 -4.913 18.174 -15.407 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -5.209 15.576 -14.676 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -4.298 15.292 -16.145 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -2.039 16.590 -16.380 1.00 53.12 H new ATOM 0 HD2 TYR A 74 -4.077 16.036 -12.678 1.00 25.24 H new ATOM 0 HE1 TYR A 74 0.114 17.027 -15.120 1.00 44.42 H new ATOM 0 HE2 TYR A 74 -1.917 16.477 -11.431 1.00 2.04 H new ATOM 0 HH TYR A 74 0.177 16.941 -11.590 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.757 16.504 -18.244 1.00 53.34 N ATOM 1151 CA ILE A 75 -4.253 16.566 -19.605 1.00 45.04 C ATOM 1152 C ILE A 75 -5.431 16.591 -20.581 1.00 31.42 C ATOM 1153 O ILE A 75 -5.908 15.542 -21.010 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.265 15.426 -19.863 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -2.314 15.246 -18.678 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.510 15.641 -21.176 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -1.244 14.198 -18.989 1.00 44.21 C ATOM 0 H ILE A 75 -5.297 15.666 -18.027 1.00 53.34 H new ATOM 0 HA ILE A 75 -3.690 17.487 -19.761 1.00 45.04 H new ATOM 0 HB ILE A 75 -3.831 14.500 -19.965 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -1.838 16.198 -18.441 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -2.879 14.944 -17.796 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -1.815 14.817 -21.335 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.220 15.681 -22.002 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -1.956 16.579 -21.128 1.00 35.11 H new ATOM 0 HD11 ILE A 75 -0.581 14.089 -18.131 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -1.722 13.242 -19.202 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -0.665 14.515 -19.856 1.00 44.21 H new ATOM 1169 N PRO A 76 -5.878 17.833 -20.909 1.00 61.33 N ATOM 1170 CA PRO A 76 -6.992 18.009 -21.826 1.00 71.30 C ATOM 1171 C PRO A 76 -6.561 17.743 -23.270 1.00 33.42 C ATOM 1172 O PRO A 76 -5.899 18.576 -23.887 1.00 1.33 O ATOM 1173 CB PRO A 76 -7.466 19.435 -21.601 1.00 24.03 C ATOM 1174 CG PRO A 76 -6.317 20.151 -20.909 1.00 10.34 C ATOM 1175 CD PRO A 76 -5.337 19.098 -20.420 1.00 71.25 C ATOM 0 HA PRO A 76 -7.801 17.302 -21.645 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -7.715 19.918 -22.546 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -8.366 19.455 -20.986 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -5.826 20.839 -21.598 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -6.686 20.746 -20.074 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -4.335 19.278 -20.810 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -5.261 19.102 -19.333 1.00 71.25 H new ATOM 1183 N GLY A 77 -6.954 16.579 -23.767 1.00 72.13 N ATOM 1184 CA GLY A 77 -6.617 16.194 -25.127 1.00 33.14 C ATOM 1185 C GLY A 77 -6.011 14.790 -25.164 1.00 34.12 C ATOM 1186 O GLY A 77 -5.876 14.196 -26.233 1.00 30.24 O ATOM 0 H GLY A 77 -7.503 15.890 -23.252 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -7.511 16.225 -25.750 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -5.911 16.910 -25.547 1.00 33.14 H new ATOM 1190 N THR A 78 -5.663 14.298 -23.984 1.00 72.54 N ATOM 1191 CA THR A 78 -5.074 12.975 -23.868 1.00 22.21 C ATOM 1192 C THR A 78 -6.054 11.911 -24.366 1.00 2.52 C ATOM 1193 O THR A 78 -7.263 12.036 -24.174 1.00 4.33 O ATOM 1194 CB THR A 78 -4.646 12.774 -22.414 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.310 11.390 -22.339 1.00 2.22 O ATOM 1196 CG2 THR A 78 -5.811 12.927 -21.434 1.00 64.23 C ATOM 0 H THR A 78 -5.778 14.792 -23.099 1.00 72.54 H new ATOM 0 HA THR A 78 -4.190 12.878 -24.498 1.00 22.21 H new ATOM 0 HB THR A 78 -3.864 13.491 -22.164 1.00 14.31 H new ATOM 0 HG1 THR A 78 -4.174 11.137 -21.402 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.453 12.775 -20.416 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.233 13.928 -21.524 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.578 12.188 -21.663 1.00 64.23 H new ATOM 1204 N LYS A 79 -5.496 10.887 -24.995 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.306 9.802 -25.523 1.00 42.52 C ATOM 1206 C LYS A 79 -6.733 8.886 -24.375 1.00 41.14 C ATOM 1207 O LYS A 79 -7.841 8.354 -24.380 1.00 0.42 O ATOM 1208 CB LYS A 79 -5.562 9.075 -26.645 1.00 10.55 C ATOM 1209 CG LYS A 79 -4.653 10.036 -27.414 1.00 62.22 C ATOM 1210 CD LYS A 79 -4.296 9.471 -28.790 1.00 44.22 C ATOM 1211 CE LYS A 79 -2.837 9.769 -29.142 1.00 74.45 C ATOM 1212 NZ LYS A 79 -1.964 8.651 -28.720 1.00 73.00 N1+ ATOM 0 H LYS A 79 -4.493 10.786 -25.151 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.217 10.192 -25.977 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -4.967 8.264 -26.225 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -6.280 8.623 -27.329 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -5.151 10.999 -27.530 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -3.742 10.216 -26.843 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -4.464 8.394 -28.800 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -4.952 9.903 -29.546 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -2.741 9.928 -30.216 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -2.520 10.690 -28.654 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -0.982 8.986 -28.646 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -2.279 8.295 -27.795 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -2.017 7.885 -29.422 1.00 73.00 H new ATOM 1225 N MET A 80 -5.830 8.729 -23.417 1.00 72.20 N ATOM 1226 CA MET A 80 -6.099 7.887 -22.264 1.00 50.41 C ATOM 1227 C MET A 80 -7.560 8.010 -21.826 1.00 72.11 C ATOM 1228 O MET A 80 -7.963 9.032 -21.273 1.00 14.12 O ATOM 1229 CB MET A 80 -5.183 8.294 -21.109 1.00 3.55 C ATOM 1230 CG MET A 80 -5.193 7.238 -20.003 1.00 30.15 C ATOM 1231 SD MET A 80 -3.770 7.448 -18.945 1.00 1.13 S ATOM 1232 CE MET A 80 -4.565 7.421 -17.347 1.00 62.42 C ATOM 0 H MET A 80 -4.911 9.171 -23.416 1.00 72.20 H new ATOM 0 HA MET A 80 -5.908 6.850 -22.541 1.00 50.41 H new ATOM 0 HB2 MET A 80 -4.166 8.430 -21.477 1.00 3.55 H new ATOM 0 HB3 MET A 80 -5.507 9.253 -20.704 1.00 3.55 H new ATOM 0 HG2 MET A 80 -6.108 7.322 -19.417 1.00 30.15 H new ATOM 0 HG3 MET A 80 -5.186 6.240 -20.442 1.00 30.15 H new ATOM 0 HE1 MET A 80 -4.117 8.179 -16.705 1.00 62.42 H new ATOM 0 HE2 MET A 80 -5.628 7.629 -17.466 1.00 62.42 H new ATOM 0 HE3 MET A 80 -4.436 6.439 -16.893 1.00 62.42 H new ATOM 1242 N ILE A 81 -8.314 6.952 -22.088 1.00 13.21 N ATOM 1243 CA ILE A 81 -9.722 6.928 -21.728 1.00 23.44 C ATOM 1244 C ILE A 81 -9.883 6.242 -20.370 1.00 45.24 C ATOM 1245 O ILE A 81 -10.479 5.170 -20.278 1.00 72.32 O ATOM 1246 CB ILE A 81 -10.549 6.285 -22.843 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -10.415 7.073 -24.148 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -12.010 6.125 -22.418 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -10.558 8.576 -23.899 1.00 54.13 C ATOM 0 H ILE A 81 -7.976 6.105 -22.545 1.00 13.21 H new ATOM 0 HA ILE A 81 -10.106 7.942 -21.622 1.00 23.44 H new ATOM 0 HB ILE A 81 -10.156 5.285 -23.028 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -9.446 6.867 -24.603 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -11.176 6.744 -24.855 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -12.576 5.666 -23.228 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -12.064 5.491 -21.533 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -12.432 7.104 -22.190 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -10.459 9.112 -24.843 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -11.537 8.782 -23.466 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -9.780 8.906 -23.210 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.342 6.890 -19.347 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.420 6.356 -17.999 1.00 45.32 C ATOM 1263 C PHE A 82 -10.151 7.324 -17.067 1.00 15.33 C ATOM 1264 O PHE A 82 -9.548 8.254 -16.534 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.982 6.180 -17.504 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.841 5.202 -16.336 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -8.095 3.879 -16.523 1.00 71.04 C ATOM 1268 CD2 PHE A 82 -7.463 5.656 -15.111 1.00 11.34 C ATOM 1269 CE1 PHE A 82 -7.964 2.971 -15.438 1.00 71.25 C ATOM 1270 CE2 PHE A 82 -7.332 4.748 -14.027 1.00 13.13 C ATOM 1271 CZ PHE A 82 -7.585 3.425 -14.214 1.00 22.42 C ATOM 0 H PHE A 82 -8.849 7.779 -19.426 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.968 5.414 -18.003 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -7.364 5.833 -18.332 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.592 7.151 -17.200 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -8.396 3.519 -17.496 1.00 71.04 H new ATOM 0 HD2 PHE A 82 -7.263 6.707 -14.963 1.00 11.34 H new ATOM 0 HE1 PHE A 82 -8.166 1.920 -15.586 1.00 71.25 H new ATOM 0 HE2 PHE A 82 -7.031 5.108 -13.054 1.00 13.13 H new ATOM 0 HZ PHE A 82 -7.485 2.735 -13.390 1.00 22.42 H new ATOM 1281 N VAL A 83 -11.442 7.074 -16.900 1.00 43.41 N ATOM 1282 CA VAL A 83 -12.262 7.911 -16.042 1.00 44.03 C ATOM 1283 C VAL A 83 -11.471 8.276 -14.785 1.00 4.21 C ATOM 1284 O VAL A 83 -11.677 9.340 -14.204 1.00 54.11 O ATOM 1285 CB VAL A 83 -13.585 7.208 -15.733 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -13.345 5.897 -14.980 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -14.525 8.126 -14.950 1.00 35.41 C ATOM 0 H VAL A 83 -11.940 6.303 -17.345 1.00 43.41 H new ATOM 0 HA VAL A 83 -12.516 8.843 -16.548 1.00 44.03 H new ATOM 0 HB VAL A 83 -14.066 6.968 -16.681 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -14.301 5.417 -14.772 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -12.731 5.234 -15.590 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -12.832 6.105 -14.041 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -15.458 7.601 -14.744 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -14.054 8.412 -14.010 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -14.734 9.020 -15.538 1.00 35.41 H new ATOM 1297 N GLY A 84 -10.581 7.373 -14.401 1.00 4.04 N ATOM 1298 CA GLY A 84 -9.758 7.586 -13.223 1.00 52.24 C ATOM 1299 C GLY A 84 -10.201 6.680 -12.073 1.00 70.24 C ATOM 1300 O GLY A 84 -11.293 6.115 -12.109 1.00 15.11 O ATOM 0 H GLY A 84 -10.412 6.491 -14.885 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -8.714 7.389 -13.464 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -9.822 8.629 -12.914 1.00 52.24 H new ATOM 1304 N ILE A 85 -9.332 6.572 -11.079 1.00 33.41 N ATOM 1305 CA ILE A 85 -9.621 5.745 -9.920 1.00 44.34 C ATOM 1306 C ILE A 85 -10.348 6.584 -8.867 1.00 34.42 C ATOM 1307 O ILE A 85 -10.293 7.813 -8.903 1.00 13.31 O ATOM 1308 CB ILE A 85 -8.343 5.082 -9.402 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -7.994 3.843 -10.229 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -8.456 4.762 -7.910 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -6.528 3.448 -10.034 1.00 62.43 C ATOM 0 H ILE A 85 -8.428 7.043 -11.052 1.00 33.41 H new ATOM 0 HA ILE A 85 -10.289 4.928 -10.193 1.00 44.34 H new ATOM 0 HB ILE A 85 -7.521 5.789 -9.518 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -8.639 3.014 -9.939 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -8.184 4.040 -11.284 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -7.534 4.292 -7.568 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -8.622 5.683 -7.352 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -9.293 4.083 -7.746 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -6.306 2.565 -10.633 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -5.885 4.270 -10.348 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -6.347 3.228 -8.982 1.00 62.43 H new ATOM 1323 N LYS A 86 -11.012 5.888 -7.956 1.00 65.04 N ATOM 1324 CA LYS A 86 -11.748 6.555 -6.895 1.00 4.54 C ATOM 1325 C LYS A 86 -10.889 6.593 -5.630 1.00 23.40 C ATOM 1326 O LYS A 86 -10.498 7.666 -5.173 1.00 42.24 O ATOM 1327 CB LYS A 86 -13.113 5.893 -6.693 1.00 51.42 C ATOM 1328 CG LYS A 86 -13.690 6.238 -5.320 1.00 2.32 C ATOM 1329 CD LYS A 86 -13.715 7.752 -5.099 1.00 43.02 C ATOM 1330 CE LYS A 86 -15.111 8.223 -4.687 1.00 63.30 C ATOM 1331 NZ LYS A 86 -15.724 7.265 -3.742 1.00 13.13 N1+ ATOM 0 H LYS A 86 -11.056 4.869 -7.930 1.00 65.04 H new ATOM 0 HA LYS A 86 -11.958 7.589 -7.168 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -13.800 6.221 -7.473 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -13.015 4.812 -6.789 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -14.700 5.838 -5.236 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -13.093 5.763 -4.541 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -12.994 8.022 -4.328 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -13.410 8.262 -6.013 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -15.047 9.208 -4.225 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -15.742 8.326 -5.570 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -16.419 7.760 -3.148 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -16.200 6.509 -4.274 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -14.985 6.852 -3.138 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.622 5.409 -5.099 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.817 5.293 -3.895 1.00 74.32 C ATOM 1346 C LYS A 87 -8.394 5.772 -4.190 1.00 52.11 C ATOM 1347 O LYS A 87 -7.637 5.091 -4.880 1.00 61.33 O ATOM 1348 CB LYS A 87 -9.884 3.868 -3.341 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.271 3.565 -2.772 1.00 3.32 C ATOM 1350 CD LYS A 87 -11.686 4.622 -1.746 1.00 34.24 C ATOM 1351 CE LYS A 87 -12.794 4.093 -0.833 1.00 64.11 C ATOM 1352 NZ LYS A 87 -12.214 3.461 0.373 1.00 73.24 N1+ ATOM 0 H LYS A 87 -10.949 4.521 -5.481 1.00 14.22 H new ATOM 0 HA LYS A 87 -10.213 5.935 -3.108 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.648 3.155 -4.131 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -9.132 3.741 -2.562 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -12.001 3.532 -3.581 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.269 2.580 -2.305 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -10.823 4.911 -1.147 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -12.031 5.519 -2.261 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -13.454 4.910 -0.541 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -13.404 3.368 -1.373 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -12.979 3.107 0.982 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -11.603 2.669 0.090 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -11.652 4.162 0.896 1.00 73.24 H new ATOM 1365 N LYS A 88 -8.073 6.940 -3.652 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.755 7.518 -3.850 1.00 50.44 C ATOM 1367 C LYS A 88 -5.690 6.506 -3.424 1.00 62.35 C ATOM 1368 O LYS A 88 -4.704 6.301 -4.130 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.647 8.864 -3.130 1.00 32.15 C ATOM 1370 CG LYS A 88 -5.184 9.234 -2.877 1.00 53.14 C ATOM 1371 CD LYS A 88 -4.724 8.741 -1.504 1.00 21.14 C ATOM 1372 CE LYS A 88 -3.594 9.615 -0.958 1.00 11.43 C ATOM 1373 NZ LYS A 88 -3.981 11.044 -0.993 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.703 7.501 -3.079 1.00 3.10 H new ATOM 0 HA LYS A 88 -6.588 7.732 -4.905 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -7.124 9.640 -3.729 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -7.183 8.818 -2.182 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.555 8.798 -3.653 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -5.063 10.315 -2.939 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -5.564 8.751 -0.810 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -4.385 7.708 -1.579 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -3.360 9.320 0.065 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -2.690 9.462 -1.548 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -3.589 11.530 -0.161 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -3.608 11.483 -1.859 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -5.018 11.123 -0.983 1.00 32.04 H new ATOM 1386 N GLU A 89 -5.925 5.898 -2.270 1.00 24.00 N ATOM 1387 CA GLU A 89 -4.998 4.911 -1.741 1.00 53.30 C ATOM 1388 C GLU A 89 -4.744 3.815 -2.776 1.00 33.12 C ATOM 1389 O GLU A 89 -3.665 3.223 -2.808 1.00 21.33 O ATOM 1390 CB GLU A 89 -5.518 4.319 -0.430 1.00 23.22 C ATOM 1391 CG GLU A 89 -6.699 3.378 -0.683 1.00 22.23 C ATOM 1392 CD GLU A 89 -7.195 2.758 0.624 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -6.846 1.610 0.937 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -7.970 3.512 1.328 1.00 40.44 O1- ATOM 0 H GLU A 89 -6.744 6.070 -1.687 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.051 5.407 -1.527 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -4.717 3.776 0.071 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -5.826 5.122 0.239 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -7.511 3.927 -1.160 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -6.399 2.589 -1.373 1.00 22.23 H new ATOM 1402 N GLU A 90 -5.754 3.574 -3.598 1.00 72.24 N ATOM 1403 CA GLU A 90 -5.654 2.558 -4.632 1.00 0.45 C ATOM 1404 C GLU A 90 -4.646 2.986 -5.701 1.00 42.01 C ATOM 1405 O GLU A 90 -3.548 2.437 -5.780 1.00 73.10 O ATOM 1406 CB GLU A 90 -7.021 2.269 -5.252 1.00 22.42 C ATOM 1407 CG GLU A 90 -7.121 0.812 -5.709 1.00 43.23 C ATOM 1408 CD GLU A 90 -6.658 0.659 -7.159 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -5.959 1.538 -7.683 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -7.050 -0.421 -7.745 1.00 12.21 O1- ATOM 0 H GLU A 90 -6.647 4.066 -3.569 1.00 72.24 H new ATOM 0 HA GLU A 90 -5.298 1.635 -4.173 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -7.805 2.480 -4.525 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -7.186 2.932 -6.101 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -6.513 0.181 -5.061 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -8.151 0.467 -5.614 1.00 43.23 H new ATOM 1418 N ARG A 91 -5.056 3.963 -6.497 1.00 31.04 N ATOM 1419 CA ARG A 91 -4.204 4.471 -7.558 1.00 55.13 C ATOM 1420 C ARG A 91 -2.836 4.865 -6.996 1.00 34.33 C ATOM 1421 O ARG A 91 -1.835 4.833 -7.710 1.00 24.42 O ATOM 1422 CB ARG A 91 -4.836 5.686 -8.239 1.00 21.11 C ATOM 1423 CG ARG A 91 -5.349 6.690 -7.204 1.00 71.31 C ATOM 1424 CD ARG A 91 -5.397 8.103 -7.789 1.00 2.23 C ATOM 1425 NE ARG A 91 -6.170 8.994 -6.896 1.00 24.12 N ATOM 1426 CZ ARG A 91 -7.515 8.962 -6.775 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -8.246 8.082 -7.491 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -8.103 9.805 -5.947 1.00 72.51 N1+ ATOM 0 H ARG A 91 -5.967 4.416 -6.428 1.00 31.04 H new ATOM 0 HA ARG A 91 -4.084 3.677 -8.296 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -4.102 6.168 -8.885 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -5.659 5.363 -8.876 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -6.344 6.397 -6.870 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -4.701 6.677 -6.327 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -4.385 8.488 -7.914 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -5.854 8.081 -8.778 1.00 2.23 H new ATOM 0 HE ARG A 91 -5.655 9.675 -6.337 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -7.783 7.435 -8.129 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -9.261 8.064 -7.394 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -7.543 10.467 -5.410 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -9.118 9.794 -5.844 1.00 72.51 H new ATOM 1441 N ALA A 92 -2.837 5.229 -5.722 1.00 44.03 N ATOM 1442 CA ALA A 92 -1.609 5.629 -5.057 1.00 4.24 C ATOM 1443 C ALA A 92 -0.639 4.446 -5.033 1.00 44.10 C ATOM 1444 O ALA A 92 0.543 4.602 -5.337 1.00 25.42 O ATOM 1445 CB ALA A 92 -1.934 6.145 -3.654 1.00 24.15 C ATOM 0 H ALA A 92 -3.669 5.255 -5.133 1.00 44.03 H new ATOM 0 HA ALA A 92 -1.125 6.441 -5.599 1.00 4.24 H new ATOM 0 HB1 ALA A 92 -1.013 6.445 -3.154 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -2.603 7.002 -3.728 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -2.418 5.355 -3.079 1.00 24.15 H new ATOM 1451 N ASP A 93 -1.174 3.290 -4.670 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.369 2.082 -4.602 1.00 41.32 C ATOM 1453 C ASP A 93 0.066 1.684 -6.014 1.00 30.23 C ATOM 1454 O ASP A 93 1.122 1.079 -6.195 1.00 20.11 O ATOM 1455 CB ASP A 93 -1.169 0.920 -4.009 1.00 51.12 C ATOM 1456 CG ASP A 93 -1.454 1.029 -2.510 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -0.778 1.773 -1.784 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -2.430 0.300 -2.086 1.00 61.21 O1- ATOM 0 H ASP A 93 -2.155 3.164 -4.420 1.00 13.32 H new ATOM 0 HA ASP A 93 0.494 2.287 -3.968 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -2.118 0.844 -4.539 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -0.626 -0.007 -4.194 1.00 51.12 H new ATOM 1464 N LEU A 94 -0.769 2.040 -6.978 1.00 1.20 N ATOM 1465 CA LEU A 94 -0.484 1.729 -8.369 1.00 74.05 C ATOM 1466 C LEU A 94 0.845 2.373 -8.769 1.00 42.32 C ATOM 1467 O LEU A 94 1.459 1.974 -9.757 1.00 60.31 O ATOM 1468 CB LEU A 94 -1.658 2.137 -9.260 1.00 54.11 C ATOM 1469 CG LEU A 94 -1.901 1.261 -10.491 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -2.815 1.967 -11.495 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -0.578 0.829 -11.127 1.00 30.44 C ATOM 0 H LEU A 94 -1.644 2.541 -6.824 1.00 1.20 H new ATOM 0 HA LEU A 94 -0.370 0.653 -8.504 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -2.565 2.138 -8.655 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -1.496 3.162 -9.594 1.00 54.11 H new ATOM 0 HG LEU A 94 -2.415 0.355 -10.169 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -2.971 1.323 -12.360 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -3.774 2.182 -11.025 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -2.351 2.900 -11.816 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -0.780 0.208 -12.000 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -0.016 1.712 -11.432 1.00 30.44 H new ATOM 0 HD23 LEU A 94 0.005 0.260 -10.403 1.00 30.44 H new ATOM 1483 N ILE A 95 1.250 3.357 -7.980 1.00 14.42 N ATOM 1484 CA ILE A 95 2.495 4.060 -8.240 1.00 64.13 C ATOM 1485 C ILE A 95 3.665 3.231 -7.704 1.00 4.02 C ATOM 1486 O ILE A 95 4.606 2.931 -8.437 1.00 25.25 O ATOM 1487 CB ILE A 95 2.437 5.480 -7.673 1.00 34.32 C ATOM 1488 CG1 ILE A 95 1.251 6.254 -8.253 1.00 4.41 C ATOM 1489 CG2 ILE A 95 3.762 6.212 -7.892 1.00 33.12 C ATOM 1490 CD1 ILE A 95 1.045 7.576 -7.514 1.00 42.01 C ATOM 0 H ILE A 95 0.738 3.684 -7.161 1.00 14.42 H new ATOM 0 HA ILE A 95 2.650 4.176 -9.313 1.00 64.13 H new ATOM 0 HB ILE A 95 2.281 5.412 -6.596 1.00 34.32 H new ATOM 0 HG12 ILE A 95 1.422 6.448 -9.312 1.00 4.41 H new ATOM 0 HG13 ILE A 95 0.347 5.649 -8.182 1.00 4.41 H new ATOM 0 HG21 ILE A 95 3.694 7.219 -7.480 1.00 33.12 H new ATOM 0 HG22 ILE A 95 4.564 5.669 -7.393 1.00 33.12 H new ATOM 0 HG23 ILE A 95 3.973 6.271 -8.960 1.00 33.12 H new ATOM 0 HD11 ILE A 95 0.196 8.106 -7.946 1.00 42.01 H new ATOM 0 HD12 ILE A 95 0.850 7.377 -6.460 1.00 42.01 H new ATOM 0 HD13 ILE A 95 1.941 8.189 -7.608 1.00 42.01 H new ATOM 1502 N ALA A 96 3.568 2.885 -6.428 1.00 33.14 N ATOM 1503 CA ALA A 96 4.606 2.098 -5.786 1.00 12.15 C ATOM 1504 C ALA A 96 5.082 1.008 -6.748 1.00 53.11 C ATOM 1505 O ALA A 96 6.248 0.987 -7.140 1.00 25.00 O ATOM 1506 CB ALA A 96 4.071 1.523 -4.472 1.00 44.52 C ATOM 0 H ALA A 96 2.786 3.136 -5.822 1.00 33.14 H new ATOM 0 HA ALA A 96 5.466 2.722 -5.543 1.00 12.15 H new ATOM 0 HB1 ALA A 96 4.850 0.932 -3.990 1.00 44.52 H new ATOM 0 HB2 ALA A 96 3.773 2.338 -3.813 1.00 44.52 H new ATOM 0 HB3 ALA A 96 3.209 0.889 -4.677 1.00 44.52 H new ATOM 1512 N TYR A 97 4.156 0.129 -7.101 1.00 1.44 N ATOM 1513 CA TYR A 97 4.468 -0.961 -8.011 1.00 62.31 C ATOM 1514 C TYR A 97 5.406 -0.494 -9.125 1.00 21.40 C ATOM 1515 O TYR A 97 6.434 -1.121 -9.378 1.00 22.13 O ATOM 1516 CB TYR A 97 3.134 -1.389 -8.628 1.00 54.22 C ATOM 1517 CG TYR A 97 3.274 -2.131 -9.958 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.823 -3.397 -9.988 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.852 -1.533 -11.129 1.00 73.34 C ATOM 1520 CE1 TYR A 97 3.955 -4.096 -11.241 1.00 61.32 C ATOM 1521 CE2 TYR A 97 2.984 -2.232 -12.381 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.528 -3.479 -12.376 1.00 14.22 C ATOM 1523 OH TYR A 97 3.654 -4.138 -13.559 1.00 3.20 O ATOM 0 H TYR A 97 3.190 0.149 -6.774 1.00 1.44 H new ATOM 0 HA TYR A 97 4.964 -1.774 -7.481 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.607 -2.029 -7.920 1.00 54.22 H new ATOM 0 HB3 TYR A 97 2.515 -0.505 -8.780 1.00 54.22 H new ATOM 0 HD1 TYR A 97 4.154 -3.864 -9.072 1.00 70.44 H new ATOM 0 HD2 TYR A 97 2.423 -0.542 -11.106 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.383 -5.087 -11.278 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.658 -1.776 -13.304 1.00 72.22 H new ATOM 0 HH TYR A 97 3.307 -3.578 -14.284 1.00 3.20 H new ATOM 1533 N LEU A 98 5.018 0.601 -9.761 1.00 55.30 N ATOM 1534 CA LEU A 98 5.811 1.158 -10.843 1.00 10.43 C ATOM 1535 C LEU A 98 7.229 1.437 -10.339 1.00 50.54 C ATOM 1536 O LEU A 98 8.206 1.118 -11.015 1.00 71.33 O ATOM 1537 CB LEU A 98 5.119 2.385 -11.439 1.00 25.13 C ATOM 1538 CG LEU A 98 3.695 2.167 -11.954 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.990 3.503 -12.199 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.692 1.281 -13.201 1.00 11.03 C ATOM 0 H LEU A 98 4.165 1.118 -9.548 1.00 55.30 H new ATOM 0 HA LEU A 98 5.897 0.441 -11.660 1.00 10.43 H new ATOM 0 HB2 LEU A 98 5.094 3.168 -10.681 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.729 2.758 -12.262 1.00 25.13 H new ATOM 0 HG LEU A 98 3.131 1.641 -11.184 1.00 4.11 H new ATOM 0 HD11 LEU A 98 1.980 3.320 -12.565 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.942 4.065 -11.267 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.546 4.077 -12.941 1.00 43.25 H new ATOM 0 HD21 LEU A 98 2.667 1.142 -13.546 1.00 11.03 H new ATOM 0 HD22 LEU A 98 4.278 1.757 -13.987 1.00 11.03 H new ATOM 0 HD23 LEU A 98 4.128 0.312 -12.960 1.00 11.03 H new ATOM 1552 N LYS A 99 7.296 2.028 -9.155 1.00 73.11 N ATOM 1553 CA LYS A 99 8.577 2.353 -8.553 1.00 1.31 C ATOM 1554 C LYS A 99 9.356 1.062 -8.291 1.00 71.25 C ATOM 1555 O LYS A 99 10.555 1.100 -8.025 1.00 53.02 O ATOM 1556 CB LYS A 99 8.379 3.216 -7.304 1.00 31.34 C ATOM 1557 CG LYS A 99 8.404 4.705 -7.657 1.00 15.41 C ATOM 1558 CD LYS A 99 7.000 5.213 -7.991 1.00 1.10 C ATOM 1559 CE LYS A 99 6.845 6.686 -7.607 1.00 13.50 C ATOM 1560 NZ LYS A 99 6.680 6.824 -6.143 1.00 12.44 N1+ ATOM 0 H LYS A 99 6.484 2.290 -8.597 1.00 73.11 H new ATOM 0 HA LYS A 99 9.177 2.954 -9.236 1.00 1.31 H new ATOM 0 HB2 LYS A 99 7.429 2.966 -6.832 1.00 31.34 H new ATOM 0 HB3 LYS A 99 9.163 2.997 -6.578 1.00 31.34 H new ATOM 0 HG2 LYS A 99 8.811 5.274 -6.821 1.00 15.41 H new ATOM 0 HG3 LYS A 99 9.066 4.870 -8.507 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.808 5.089 -9.057 1.00 1.10 H new ATOM 0 HD3 LYS A 99 6.258 4.615 -7.462 1.00 1.10 H new ATOM 0 HE2 LYS A 99 7.720 7.248 -7.935 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.982 7.113 -8.118 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 7.308 7.575 -5.792 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 5.693 7.069 -5.926 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 6.924 5.925 -5.680 1.00 12.44 H new ATOM 1573 N LYS A 100 8.640 -0.049 -8.374 1.00 63.15 N ATOM 1574 CA LYS A 100 9.247 -1.350 -8.150 1.00 72.41 C ATOM 1575 C LYS A 100 9.344 -2.099 -9.480 1.00 64.54 C ATOM 1576 O LYS A 100 10.042 -3.108 -9.579 1.00 30.00 O ATOM 1577 CB LYS A 100 8.487 -2.116 -7.067 1.00 4.54 C ATOM 1578 CG LYS A 100 9.136 -3.477 -6.798 1.00 42.24 C ATOM 1579 CD LYS A 100 10.591 -3.311 -6.354 1.00 15.32 C ATOM 1580 CE LYS A 100 11.097 -4.575 -5.655 1.00 64.41 C ATOM 1581 NZ LYS A 100 12.561 -4.500 -5.448 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.644 -0.075 -8.593 1.00 63.15 H new ATOM 0 HA LYS A 100 10.264 -1.236 -7.774 1.00 72.41 H new ATOM 0 HB2 LYS A 100 8.468 -1.530 -6.148 1.00 4.54 H new ATOM 0 HB3 LYS A 100 7.451 -2.258 -7.376 1.00 4.54 H new ATOM 0 HG2 LYS A 100 8.575 -4.006 -6.028 1.00 42.24 H new ATOM 0 HG3 LYS A 100 9.094 -4.089 -7.699 1.00 42.24 H new ATOM 0 HD2 LYS A 100 11.217 -3.094 -7.220 1.00 15.32 H new ATOM 0 HD3 LYS A 100 10.674 -2.459 -5.679 1.00 15.32 H new ATOM 0 HE2 LYS A 100 10.593 -4.694 -4.696 1.00 64.41 H new ATOM 0 HE3 LYS A 100 10.853 -5.452 -6.254 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 12.889 -5.365 -4.973 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 13.037 -4.408 -6.368 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 12.786 -3.674 -4.858 1.00 13.11 H new ATOM 1594 N ALA A 101 8.635 -1.578 -10.470 1.00 71.41 N ATOM 1595 CA ALA A 101 8.632 -2.185 -11.790 1.00 62.32 C ATOM 1596 C ALA A 101 9.748 -1.566 -12.634 1.00 15.30 C ATOM 1597 O ALA A 101 10.797 -2.178 -12.827 1.00 73.54 O ATOM 1598 CB ALA A 101 7.253 -2.011 -12.429 1.00 63.13 C ATOM 0 H ALA A 101 8.058 -0.741 -10.384 1.00 71.41 H new ATOM 0 HA ALA A 101 8.826 -3.255 -11.720 1.00 62.32 H new ATOM 0 HB1 ALA A 101 7.251 -2.466 -13.419 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.500 -2.493 -11.806 1.00 63.13 H new ATOM 0 HB3 ALA A 101 7.024 -0.949 -12.518 1.00 63.13 H new ATOM 1604 N THR A 102 9.483 -0.359 -13.113 1.00 2.02 N ATOM 1605 CA THR A 102 10.453 0.350 -13.932 1.00 71.34 C ATOM 1606 C THR A 102 11.793 0.453 -13.202 1.00 12.43 C ATOM 1607 O THR A 102 12.826 0.693 -13.824 1.00 41.24 O ATOM 1608 CB THR A 102 9.855 1.709 -14.301 1.00 15.35 C ATOM 1609 OG1 THR A 102 10.990 2.519 -14.595 1.00 54.52 O ATOM 1610 CG2 THR A 102 9.201 2.405 -13.106 1.00 62.44 C ATOM 0 H THR A 102 8.612 0.146 -12.950 1.00 2.02 H new ATOM 0 HA THR A 102 10.663 -0.190 -14.855 1.00 71.34 H new ATOM 0 HB THR A 102 9.118 1.578 -15.093 1.00 15.35 H new ATOM 0 HG1 THR A 102 10.742 3.465 -14.532 1.00 54.52 H new ATOM 0 HG21 THR A 102 8.793 3.365 -13.423 1.00 62.44 H new ATOM 0 HG22 THR A 102 8.398 1.780 -12.716 1.00 62.44 H new ATOM 0 HG23 THR A 102 9.946 2.567 -12.327 1.00 62.44 H new ATOM 1618 N ASN A 103 11.733 0.267 -11.891 1.00 4.21 N ATOM 1619 CA ASN A 103 12.929 0.337 -11.069 1.00 22.31 C ATOM 1620 C ASN A 103 13.538 -1.061 -10.943 1.00 72.30 C ATOM 1621 O ASN A 103 14.738 -1.200 -10.711 1.00 23.40 O ATOM 1622 CB ASN A 103 12.602 0.839 -9.662 1.00 0.14 C ATOM 1623 CG ASN A 103 13.857 1.362 -8.961 1.00 54.24 C ATOM 1624 OD1 ASN A 103 14.201 2.530 -9.038 1.00 3.22 O ATOM 1625 ND2 ASN A 103 14.519 0.436 -8.273 1.00 60.01 N ATOM 0 H ASN A 103 10.874 0.068 -11.378 1.00 4.21 H new ATOM 0 HA ASN A 103 13.625 1.027 -11.545 1.00 22.31 H new ATOM 0 HB2 ASN A 103 11.856 1.632 -9.719 1.00 0.14 H new ATOM 0 HB3 ASN A 103 12.164 0.031 -9.076 1.00 0.14 H new ATOM 0 HD21 ASN A 103 15.369 0.686 -7.768 1.00 60.01 H new ATOM 0 HD22 ASN A 103 14.176 -0.524 -8.250 1.00 60.01 H new ATOM 1632 N GLU A 104 12.683 -2.061 -11.103 1.00 33.11 N ATOM 1633 CA GLU A 104 13.122 -3.442 -11.010 1.00 43.24 C ATOM 1634 C GLU A 104 14.487 -3.612 -11.680 1.00 2.51 C ATOM 1635 O GLU A 104 15.316 -4.396 -11.219 1.00 22.34 O ATOM 1636 CB GLU A 104 12.089 -4.389 -11.625 1.00 32.13 C ATOM 1637 CG GLU A 104 12.246 -4.460 -13.145 1.00 20.34 C ATOM 1638 CD GLU A 104 10.989 -5.036 -13.800 1.00 3.30 C ATOM 1639 OE1 GLU A 104 10.753 -6.251 -13.728 1.00 3.03 O ATOM 1640 OE2 GLU A 104 10.243 -4.171 -14.400 1.00 64.02 O1- ATOM 0 H GLU A 104 11.689 -1.942 -11.296 1.00 33.11 H new ATOM 0 HA GLU A 104 13.221 -3.700 -9.956 1.00 43.24 H new ATOM 0 HB2 GLU A 104 12.204 -5.385 -11.197 1.00 32.13 H new ATOM 0 HB3 GLU A 104 11.084 -4.048 -11.375 1.00 32.13 H new ATOM 0 HG2 GLU A 104 12.443 -3.464 -13.541 1.00 20.34 H new ATOM 0 HG3 GLU A 104 13.107 -5.079 -13.397 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.863 6.382 -19.644 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.452 9.350 -20.722 1.00 72.53 C HETATM 1651 CHB HEC A 500 -0.228 6.689 -16.646 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.846 3.927 -18.493 1.00 71.13 C HETATM 1653 CHD HEC A 500 -3.085 5.890 -22.881 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.633 7.803 -18.810 1.00 31.31 N HETATM 1655 C1A HEC A 500 -0.204 8.921 -19.438 1.00 11.23 C HETATM 1656 C2A HEC A 500 0.692 9.610 -18.560 1.00 11.44 C HETATM 1657 C3A HEC A 500 0.787 8.872 -17.405 1.00 60.30 C HETATM 1658 C4A HEC A 500 -0.048 7.705 -17.583 1.00 22.22 C HETATM 1659 CMA HEC A 500 1.566 9.258 -16.173 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.492 10.821 -18.949 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.698 10.506 -19.837 1.00 51.34 C HETATM 1662 CGA HEC A 500 2.326 10.676 -21.302 1.00 30.41 C HETATM 1663 O1A HEC A 500 2.530 11.791 -21.823 1.00 2.34 O HETATM 1664 O2A HEC A 500 1.917 9.654 -21.899 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.948 5.415 -17.917 1.00 12.31 N HETATM 1666 C1B HEC A 500 -1.164 5.665 -16.830 1.00 45.44 C HETATM 1667 C2B HEC A 500 -1.489 4.666 -15.844 1.00 54.04 C HETATM 1668 C3B HEC A 500 -2.600 3.986 -16.300 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.853 4.442 -17.648 1.00 43.12 C HETATM 1670 CMB HEC A 500 -0.728 4.417 -14.568 1.00 63.04 C HETATM 1671 CAB HEC A 500 -3.384 2.911 -15.578 1.00 62.05 C HETATM 1672 CBB HEC A 500 -3.583 3.138 -14.076 1.00 3.42 C HETATM 1673 NC HEC A 500 -3.206 5.094 -20.545 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.894 4.162 -19.861 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.654 3.383 -20.819 1.00 32.31 C HETATM 1676 C3C HEC A 500 -4.319 3.849 -22.072 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.497 5.023 -21.873 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.469 2.148 -20.521 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.646 3.211 -23.417 1.00 60.14 C HETATM 1680 CBC HEC A 500 -6.143 3.160 -23.746 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.759 7.423 -21.476 1.00 1.32 N HETATM 1682 C1D HEC A 500 -2.308 7.016 -22.651 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.969 8.002 -23.653 1.00 41.41 C HETATM 1684 C3D HEC A 500 -1.274 9.001 -23.020 1.00 64.12 C HETATM 1685 C4D HEC A 500 -1.129 8.606 -21.649 1.00 4.05 C HETATM 1686 CMD HEC A 500 -2.335 7.977 -25.114 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.871 10.326 -23.619 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.790 11.449 -23.142 1.00 42.42 C HETATM 1689 CGD HEC A 500 -1.099 12.797 -23.150 1.00 43.31 C HETATM 1690 O1D HEC A 500 -0.124 12.959 -22.391 1.00 34.31 O HETATM 1691 O2D HEC A 500 -1.567 13.678 -23.895 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.918 7.083 -25.578 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -3.420 7.967 -25.217 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.932 8.863 -25.605 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -4.821 1.376 -20.107 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -6.249 2.392 -19.800 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -5.926 1.783 -21.441 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 0.301 4.147 -14.805 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 -0.735 5.320 -13.958 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -1.199 3.603 -14.017 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 2.619 9.372 -16.429 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.184 10.201 -15.782 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 1.459 8.481 -15.416 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -2.672 11.491 -23.782 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -2.138 11.227 -22.133 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.663 2.580 -22.984 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -6.545 4.173 -23.768 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -6.286 2.691 -24.720 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -2.612 3.193 -13.584 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -4.123 4.071 -13.918 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -4.156 2.311 -13.656 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 3.527 11.167 -19.585 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 3.037 9.486 -19.656 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.159 10.554 -23.345 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 -0.905 10.262 -24.707 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 0.841 11.522 -19.471 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 1.839 11.321 -18.045 1.00 41.22 H new HETATM 0 HHD HEC A 500 -3.389 5.673 -23.905 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.625 3.306 -18.051 1.00 71.13 H new HETATM 0 HHB HEC A 500 0.380 6.692 -15.741 1.00 20.13 H new HETATM 0 HHA HEC A 500 -0.090 10.335 -21.016 1.00 72.53 H new HETATM 0 H2A HEC A 500 1.883 8.901 -21.273 1.00 70.54 H new