USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=28 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 -170:sc= 0.879 USER MOD Set 1.2: A 80 MET CE :methyl 160:sc= -0.974 (180deg=-2.55) USER MOD Set 2.1: A 22 LYS NZ :NH3+ -165:sc= -1.99 (180deg=-2.68!) USER MOD Set 2.2: A 33 HIS : no HD1:sc= -7.36! C(o=-9.4!,f=-9!) USER MOD Set 3.1: A 7 LYS NZ :NH3+ 161:sc= -0.157 (180deg=-0.336) USER MOD Set 3.2: A 97 TYR OH : rot 165:sc= -1.41 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -142:sc= -0.672 (180deg=-2.68!) USER MOD Single : A 13 LYS NZ :NH3+ 169:sc= -4.09! (180deg=-4.31!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc=-0.000267 X(o=-0.00027,f=-0.0041) USER MOD Single : A 19 THR OG1 : rot 46:sc= 0.023 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= -3.09 K(o=-3.1,f=-9.6!) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.128) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -2.22 K(o=-2.2,f=0.16) USER MOD Single : A 39 LYS NZ :NH3+ -115:sc= -3.66! (180deg=-5.35!) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 42 GLN : amide:sc= -0.378 X(o=-0.38,f=-0.31) USER MOD Single : A 46 TYR OH : rot 30:sc= -0.316 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= -0.0743 USER MOD Single : A 49 THR OG1 : rot 140:sc= -5.14! USER MOD Single : A 52 ASN : amide:sc= -4.76! C(o=-4.8!,f=-8.3!) USER MOD Single : A 53 LYS NZ :NH3+ 145:sc= -0.395 (180deg=-1.46!) USER MOD Single : A 54 ASN : amide:sc=-0.00238 X(o=-0.0024,f=-0.15) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot -145:sc= -0.198 USER MOD Single : A 65 MET CE :methyl 165:sc= -3.36! (180deg=-4.45!) USER MOD Single : A 70 ASN : amide:sc= -1.57 K(o=-1.6,f=-3!) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -156:sc= -0.0658 (180deg=-0.492) USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD Single : A 78 THR OG1 : rot -141:sc= -3.82! USER MOD Single : A 79 LYS NZ :NH3+ 144:sc= -0.474 (180deg=-1.85!) USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 87 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 88 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.549) USER MOD Single : A 99 LYS NZ :NH3+ -112:sc= -4.96! (180deg=-6.94!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 THR OG1 : rot 180:sc= 0 USER MOD Single : A 103 ASN : amide:sc= -0.0161 K(o=-0.016,f=-0.79) USER MOD Single : A 500 HEC O2A : rot 120:sc= -0.0974 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.030 0.477 -0.093 1.00 73.12 N ATOM 2 CA GLY A 1 2.225 0.277 -1.519 1.00 23.12 C ATOM 3 C GLY A 1 2.331 -1.212 -1.854 1.00 15.10 C ATOM 4 O GLY A 1 3.428 -1.770 -1.876 1.00 23.01 O ATOM 0 H1 GLY A 1 1.961 1.495 0.109 1.00 73.12 H new ATOM 0 H2 GLY A 1 1.153 0.005 0.207 1.00 73.12 H new ATOM 0 H3 GLY A 1 2.836 0.075 0.427 1.00 73.12 H new ATOM 0 HA2 GLY A 1 1.394 0.719 -2.069 1.00 23.12 H new ATOM 0 HA3 GLY A 1 3.130 0.791 -1.842 1.00 23.12 H new ATOM 8 N ASP A 2 1.178 -1.812 -2.107 1.00 31.34 N ATOM 9 CA ASP A 2 1.127 -3.226 -2.441 1.00 62.51 C ATOM 10 C ASP A 2 1.493 -3.411 -3.914 1.00 14.32 C ATOM 11 O ASP A 2 0.854 -2.837 -4.794 1.00 25.10 O ATOM 12 CB ASP A 2 -0.278 -3.791 -2.227 1.00 74.02 C ATOM 13 CG ASP A 2 -0.887 -3.511 -0.852 1.00 73.22 C ATOM 14 OD1 ASP A 2 -2.110 -3.600 -0.664 1.00 54.32 O ATOM 15 OD2 ASP A 2 -0.038 -3.182 0.063 1.00 63.02 O1- ATOM 0 H ASP A 2 0.271 -1.345 -2.088 1.00 31.34 H new ATOM 0 HA ASP A 2 1.829 -3.752 -1.794 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -0.938 -3.380 -2.990 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -0.246 -4.870 -2.380 1.00 74.02 H new ATOM 21 N VAL A 3 2.521 -4.217 -4.139 1.00 32.11 N ATOM 22 CA VAL A 3 2.980 -4.485 -5.490 1.00 21.23 C ATOM 23 C VAL A 3 2.067 -5.529 -6.136 1.00 32.03 C ATOM 24 O VAL A 3 1.575 -5.327 -7.245 1.00 72.34 O ATOM 25 CB VAL A 3 4.451 -4.909 -5.469 1.00 43.02 C ATOM 26 CG1 VAL A 3 5.018 -4.991 -6.888 1.00 11.15 C ATOM 27 CG2 VAL A 3 5.282 -3.963 -4.601 1.00 25.11 C ATOM 0 H VAL A 3 3.049 -4.693 -3.407 1.00 32.11 H new ATOM 0 HA VAL A 3 2.924 -3.582 -6.098 1.00 21.23 H new ATOM 0 HB VAL A 3 4.506 -5.904 -5.028 1.00 43.02 H new ATOM 0 HG11 VAL A 3 6.064 -5.294 -6.845 1.00 11.15 H new ATOM 0 HG12 VAL A 3 4.452 -5.723 -7.464 1.00 11.15 H new ATOM 0 HG13 VAL A 3 4.943 -4.015 -7.367 1.00 11.15 H new ATOM 0 HG21 VAL A 3 6.323 -4.287 -4.603 1.00 25.11 H new ATOM 0 HG22 VAL A 3 5.216 -2.951 -5.000 1.00 25.11 H new ATOM 0 HG23 VAL A 3 4.900 -3.976 -3.580 1.00 25.11 H new ATOM 37 N GLU A 4 1.868 -6.623 -5.416 1.00 73.22 N ATOM 38 CA GLU A 4 1.022 -7.698 -5.904 1.00 63.21 C ATOM 39 C GLU A 4 -0.277 -7.131 -6.481 1.00 2.11 C ATOM 40 O GLU A 4 -0.685 -7.502 -7.581 1.00 24.52 O ATOM 41 CB GLU A 4 0.733 -8.715 -4.798 1.00 11.11 C ATOM 42 CG GLU A 4 1.982 -9.532 -4.464 1.00 4.20 C ATOM 43 CD GLU A 4 2.478 -10.301 -5.690 1.00 44.00 C ATOM 44 OE1 GLU A 4 3.461 -9.890 -6.325 1.00 12.45 O ATOM 45 OE2 GLU A 4 1.804 -11.363 -5.977 1.00 23.24 O1- ATOM 0 H GLU A 4 2.279 -6.788 -4.497 1.00 73.22 H new ATOM 0 HA GLU A 4 1.554 -8.219 -6.700 1.00 63.21 H new ATOM 0 HB2 GLU A 4 0.384 -8.197 -3.905 1.00 11.11 H new ATOM 0 HB3 GLU A 4 -0.069 -9.383 -5.113 1.00 11.11 H new ATOM 0 HG2 GLU A 4 2.769 -8.869 -4.103 1.00 4.20 H new ATOM 0 HG3 GLU A 4 1.759 -10.231 -3.658 1.00 4.20 H new ATOM 53 N LYS A 5 -0.889 -6.242 -5.714 1.00 75.34 N ATOM 54 CA LYS A 5 -2.133 -5.621 -6.135 1.00 44.05 C ATOM 55 C LYS A 5 -1.849 -4.646 -7.280 1.00 71.23 C ATOM 56 O LYS A 5 -2.485 -4.716 -8.332 1.00 12.12 O ATOM 57 CB LYS A 5 -2.842 -4.978 -4.941 1.00 52.33 C ATOM 58 CG LYS A 5 -2.947 -5.960 -3.773 1.00 25.44 C ATOM 59 CD LYS A 5 -3.406 -7.337 -4.254 1.00 53.34 C ATOM 60 CE LYS A 5 -4.750 -7.246 -4.979 1.00 54.44 C ATOM 61 NZ LYS A 5 -5.134 -8.566 -5.527 1.00 55.34 N1+ ATOM 0 H LYS A 5 -0.547 -5.937 -4.803 1.00 75.34 H new ATOM 0 HA LYS A 5 -2.823 -6.372 -6.519 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.297 -4.089 -4.625 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -3.839 -4.652 -5.238 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -1.979 -6.047 -3.279 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -3.649 -5.577 -3.033 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -2.656 -7.761 -4.922 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -3.493 -8.013 -3.403 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -5.518 -6.894 -4.290 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -4.686 -6.516 -5.785 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -6.049 -8.486 -6.016 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -4.409 -8.887 -6.200 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -5.215 -9.254 -4.751 1.00 55.34 H new ATOM 74 N GLY A 6 -0.895 -3.760 -7.037 1.00 50.24 N ATOM 75 CA GLY A 6 -0.520 -2.772 -8.035 1.00 73.13 C ATOM 76 C GLY A 6 -0.095 -3.447 -9.341 1.00 54.42 C ATOM 77 O GLY A 6 -0.031 -2.800 -10.385 1.00 0.33 O ATOM 0 H GLY A 6 -0.370 -3.705 -6.164 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -1.360 -2.103 -8.223 1.00 73.13 H new ATOM 0 HA3 GLY A 6 0.297 -2.158 -7.656 1.00 73.13 H new ATOM 81 N LYS A 7 0.186 -4.737 -9.239 1.00 72.11 N ATOM 82 CA LYS A 7 0.603 -5.506 -10.399 1.00 33.13 C ATOM 83 C LYS A 7 -0.633 -5.936 -11.192 1.00 72.23 C ATOM 84 O LYS A 7 -0.824 -5.512 -12.330 1.00 11.22 O ATOM 85 CB LYS A 7 1.499 -6.671 -9.976 1.00 21.32 C ATOM 86 CG LYS A 7 1.639 -7.694 -11.105 1.00 61.52 C ATOM 87 CD LYS A 7 2.531 -7.156 -12.225 1.00 32.11 C ATOM 88 CE LYS A 7 3.971 -7.646 -12.062 1.00 14.32 C ATOM 89 NZ LYS A 7 4.769 -7.321 -13.266 1.00 44.20 N1+ ATOM 0 H LYS A 7 0.133 -5.270 -8.371 1.00 72.11 H new ATOM 0 HA LYS A 7 1.211 -4.893 -11.064 1.00 33.13 H new ATOM 0 HB2 LYS A 7 2.483 -6.295 -9.697 1.00 21.32 H new ATOM 0 HB3 LYS A 7 1.081 -7.154 -9.093 1.00 21.32 H new ATOM 0 HG2 LYS A 7 2.061 -8.619 -10.712 1.00 61.52 H new ATOM 0 HG3 LYS A 7 0.654 -7.937 -11.504 1.00 61.52 H new ATOM 0 HD2 LYS A 7 2.141 -7.477 -13.191 1.00 32.11 H new ATOM 0 HD3 LYS A 7 2.511 -6.066 -12.219 1.00 32.11 H new ATOM 0 HE2 LYS A 7 4.422 -7.183 -11.184 1.00 14.32 H new ATOM 0 HE3 LYS A 7 3.978 -8.723 -11.894 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 5.782 -7.357 -13.032 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 4.562 -8.011 -14.016 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 4.525 -6.366 -13.597 1.00 44.20 H new ATOM 102 N LYS A 8 -1.440 -6.775 -10.558 1.00 14.31 N ATOM 103 CA LYS A 8 -2.653 -7.268 -11.189 1.00 71.23 C ATOM 104 C LYS A 8 -3.402 -6.097 -11.828 1.00 33.24 C ATOM 105 O LYS A 8 -3.995 -6.244 -12.896 1.00 33.30 O ATOM 106 CB LYS A 8 -3.493 -8.063 -10.189 1.00 4.10 C ATOM 107 CG LYS A 8 -3.158 -9.555 -10.254 1.00 33.13 C ATOM 108 CD LYS A 8 -2.102 -9.926 -9.211 1.00 22.11 C ATOM 109 CE LYS A 8 -0.695 -9.871 -9.811 1.00 14.34 C ATOM 110 NZ LYS A 8 -0.289 -11.207 -10.303 1.00 11.43 N1+ ATOM 0 H LYS A 8 -1.277 -7.126 -9.614 1.00 14.31 H new ATOM 0 HA LYS A 8 -2.409 -7.966 -11.990 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -3.314 -7.690 -9.181 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -4.552 -7.915 -10.400 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -4.061 -10.142 -10.087 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -2.794 -9.807 -11.250 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -2.167 -9.243 -8.364 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -2.299 -10.928 -8.829 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -0.670 -9.152 -10.630 1.00 14.34 H new ATOM 0 HE3 LYS A 8 0.014 -9.523 -9.060 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 0.668 -11.152 -10.707 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -0.293 -11.884 -9.513 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -0.956 -11.525 -11.035 1.00 11.43 H new ATOM 123 N ILE A 9 -3.351 -4.962 -11.148 1.00 15.44 N ATOM 124 CA ILE A 9 -4.018 -3.766 -11.635 1.00 60.11 C ATOM 125 C ILE A 9 -3.345 -3.304 -12.929 1.00 15.22 C ATOM 126 O ILE A 9 -3.868 -3.529 -14.020 1.00 74.43 O ATOM 127 CB ILE A 9 -4.058 -2.692 -10.546 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.687 -3.237 -9.262 1.00 64.24 C ATOM 129 CG2 ILE A 9 -4.770 -1.433 -11.043 1.00 30.43 C ATOM 130 CD1 ILE A 9 -4.154 -2.499 -8.033 1.00 25.42 C ATOM 0 H ILE A 9 -2.858 -4.845 -10.263 1.00 15.44 H new ATOM 0 HA ILE A 9 -5.059 -3.982 -11.875 1.00 60.11 H new ATOM 0 HB ILE A 9 -3.033 -2.409 -10.308 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.771 -3.133 -9.311 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.473 -4.302 -9.172 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -4.784 -0.686 -10.249 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.241 -1.033 -11.908 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -5.793 -1.681 -11.326 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.618 -2.906 -7.135 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -3.073 -2.626 -7.973 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -4.391 -1.438 -8.114 1.00 25.42 H new ATOM 142 N PHE A 10 -2.195 -2.667 -12.766 1.00 13.32 N ATOM 143 CA PHE A 10 -1.445 -2.171 -13.907 1.00 72.43 C ATOM 144 C PHE A 10 -1.466 -3.180 -15.058 1.00 75.11 C ATOM 145 O PHE A 10 -1.384 -2.799 -16.223 1.00 2.34 O ATOM 146 CB PHE A 10 -0.001 -1.975 -13.443 1.00 70.22 C ATOM 147 CG PHE A 10 0.709 -0.790 -14.100 1.00 44.23 C ATOM 148 CD1 PHE A 10 1.319 -0.945 -15.305 1.00 11.20 C ATOM 149 CD2 PHE A 10 0.729 0.420 -13.479 1.00 42.21 C ATOM 150 CE1 PHE A 10 1.978 0.154 -15.916 1.00 43.23 C ATOM 151 CE2 PHE A 10 1.388 1.520 -14.089 1.00 53.34 C ATOM 152 CZ PHE A 10 1.998 1.364 -15.294 1.00 42.41 C ATOM 0 H PHE A 10 -1.764 -2.483 -11.860 1.00 13.32 H new ATOM 0 HA PHE A 10 -1.886 -1.241 -14.266 1.00 72.43 H new ATOM 0 HB2 PHE A 10 0.007 -1.836 -12.362 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.563 -2.884 -13.651 1.00 70.22 H new ATOM 0 HD1 PHE A 10 1.302 -1.906 -15.798 1.00 11.20 H new ATOM 0 HD2 PHE A 10 0.244 0.544 -12.522 1.00 42.21 H new ATOM 0 HE1 PHE A 10 2.463 0.030 -16.873 1.00 43.23 H new ATOM 0 HE2 PHE A 10 1.405 2.481 -13.596 1.00 53.34 H new ATOM 0 HZ PHE A 10 2.499 2.201 -15.758 1.00 42.41 H new ATOM 162 N ILE A 11 -1.577 -4.447 -14.687 1.00 62.12 N ATOM 163 CA ILE A 11 -1.610 -5.515 -15.674 1.00 45.21 C ATOM 164 C ILE A 11 -2.777 -5.279 -16.635 1.00 24.11 C ATOM 165 O ILE A 11 -2.606 -5.336 -17.851 1.00 4.32 O ATOM 166 CB ILE A 11 -1.646 -6.880 -14.985 1.00 64.23 C ATOM 167 CG1 ILE A 11 -0.237 -7.341 -14.607 1.00 24.22 C ATOM 168 CG2 ILE A 11 -2.374 -7.911 -15.849 1.00 33.21 C ATOM 169 CD1 ILE A 11 -0.267 -8.729 -13.963 1.00 43.25 C ATOM 0 H ILE A 11 -1.645 -4.759 -13.718 1.00 62.12 H new ATOM 0 HA ILE A 11 -0.699 -5.510 -16.272 1.00 45.21 H new ATOM 0 HB ILE A 11 -2.211 -6.780 -14.058 1.00 64.23 H new ATOM 0 HG12 ILE A 11 0.393 -7.363 -15.496 1.00 24.22 H new ATOM 0 HG13 ILE A 11 0.210 -6.626 -13.917 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -2.385 -8.873 -15.336 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -3.398 -7.581 -16.024 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -1.858 -8.015 -16.804 1.00 33.21 H new ATOM 0 HD11 ILE A 11 0.748 -9.032 -13.704 1.00 43.25 H new ATOM 0 HD12 ILE A 11 -0.878 -8.698 -13.061 1.00 43.25 H new ATOM 0 HD13 ILE A 11 -0.692 -9.447 -14.665 1.00 43.25 H new ATOM 181 N MET A 12 -3.938 -5.019 -16.051 1.00 20.04 N ATOM 182 CA MET A 12 -5.133 -4.775 -16.841 1.00 73.11 C ATOM 183 C MET A 12 -5.599 -3.325 -16.698 1.00 2.53 C ATOM 184 O MET A 12 -6.778 -3.026 -16.878 1.00 61.15 O ATOM 185 CB MET A 12 -6.249 -5.716 -16.382 1.00 10.44 C ATOM 186 CG MET A 12 -7.097 -6.181 -17.568 1.00 20.33 C ATOM 187 SD MET A 12 -8.620 -5.253 -17.631 1.00 23.32 S ATOM 188 CE MET A 12 -9.248 -5.578 -15.991 1.00 74.43 C ATOM 0 H MET A 12 -4.076 -4.972 -15.042 1.00 20.04 H new ATOM 0 HA MET A 12 -4.896 -4.960 -17.889 1.00 73.11 H new ATOM 0 HB2 MET A 12 -5.816 -6.581 -15.879 1.00 10.44 H new ATOM 0 HB3 MET A 12 -6.882 -5.208 -15.655 1.00 10.44 H new ATOM 0 HG2 MET A 12 -6.542 -6.048 -18.497 1.00 20.33 H new ATOM 0 HG3 MET A 12 -7.314 -7.245 -17.476 1.00 20.33 H new ATOM 0 HE1 MET A 12 -10.330 -5.702 -16.034 1.00 74.43 H new ATOM 0 HE2 MET A 12 -8.793 -6.489 -15.601 1.00 74.43 H new ATOM 0 HE3 MET A 12 -9.004 -4.742 -15.336 1.00 74.43 H new ATOM 198 N LYS A 13 -4.647 -2.461 -16.375 1.00 3.23 N ATOM 199 CA LYS A 13 -4.943 -1.049 -16.206 1.00 42.12 C ATOM 200 C LYS A 13 -4.137 -0.238 -17.222 1.00 34.24 C ATOM 201 O LYS A 13 -4.674 0.199 -18.238 1.00 23.10 O ATOM 202 CB LYS A 13 -4.712 -0.623 -14.755 1.00 13.54 C ATOM 203 CG LYS A 13 -5.812 0.328 -14.280 1.00 61.54 C ATOM 204 CD LYS A 13 -6.932 -0.441 -13.574 1.00 54.44 C ATOM 205 CE LYS A 13 -7.757 -1.251 -14.576 1.00 54.34 C ATOM 206 NZ LYS A 13 -8.140 -0.411 -15.732 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.670 -2.712 -16.226 1.00 3.23 H new ATOM 0 HA LYS A 13 -5.996 -0.854 -16.407 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -4.686 -1.504 -14.114 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -3.741 -0.135 -14.666 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.390 1.068 -13.601 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -6.220 0.873 -15.131 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -6.504 -1.108 -12.826 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -7.580 0.258 -13.045 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -7.181 -2.111 -14.919 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -8.652 -1.640 -14.089 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -8.534 -1.013 -16.483 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -8.855 0.284 -15.435 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -7.301 0.088 -16.092 1.00 20.13 H new ATOM 219 N CYS A 14 -2.861 -0.060 -16.911 1.00 0.42 N ATOM 220 CA CYS A 14 -1.976 0.691 -17.783 1.00 73.31 C ATOM 221 C CYS A 14 -1.321 -0.287 -18.760 1.00 61.22 C ATOM 222 O CYS A 14 -1.374 -0.087 -19.973 1.00 3.21 O ATOM 223 CB CYS A 14 -0.937 1.485 -16.988 1.00 23.12 C ATOM 224 SG CYS A 14 -1.486 2.018 -15.326 1.00 24.50 S ATOM 0 H CYS A 14 -2.420 -0.424 -16.066 1.00 0.42 H new ATOM 0 HA CYS A 14 -2.552 1.430 -18.340 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.039 0.876 -16.881 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -0.657 2.368 -17.563 1.00 23.12 H new ATOM 229 N SER A 15 -0.718 -1.323 -18.196 1.00 53.01 N ATOM 230 CA SER A 15 -0.053 -2.333 -19.002 1.00 44.23 C ATOM 231 C SER A 15 -0.866 -2.609 -20.268 1.00 0.15 C ATOM 232 O SER A 15 -0.304 -2.953 -21.308 1.00 13.43 O ATOM 233 CB SER A 15 0.150 -3.625 -18.208 1.00 10.33 C ATOM 234 OG SER A 15 0.929 -4.576 -18.928 1.00 53.25 O ATOM 0 H SER A 15 -0.676 -1.485 -17.190 1.00 53.01 H new ATOM 0 HA SER A 15 0.929 -1.955 -19.284 1.00 44.23 H new ATOM 0 HB2 SER A 15 0.641 -3.396 -17.262 1.00 10.33 H new ATOM 0 HB3 SER A 15 -0.820 -4.059 -17.967 1.00 10.33 H new ATOM 0 HG SER A 15 1.038 -5.386 -18.388 1.00 53.25 H new ATOM 240 N GLN A 16 -2.174 -2.449 -20.140 1.00 52.31 N ATOM 241 CA GLN A 16 -3.070 -2.677 -21.262 1.00 24.53 C ATOM 242 C GLN A 16 -2.517 -2.014 -22.525 1.00 24.04 C ATOM 243 O GLN A 16 -2.353 -2.669 -23.553 1.00 52.22 O ATOM 244 CB GLN A 16 -4.479 -2.171 -20.950 1.00 34.30 C ATOM 245 CG GLN A 16 -5.417 -2.395 -22.137 1.00 64.14 C ATOM 246 CD GLN A 16 -6.874 -2.138 -21.742 1.00 25.22 C ATOM 247 OE1 GLN A 16 -7.206 -1.148 -21.111 1.00 33.12 O ATOM 248 NE2 GLN A 16 -7.718 -3.082 -22.147 1.00 5.30 N ATOM 0 H GLN A 16 -2.636 -2.164 -19.276 1.00 52.31 H new ATOM 0 HA GLN A 16 -3.136 -3.751 -21.437 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -4.868 -2.686 -20.072 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -4.442 -1.109 -20.706 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -5.137 -1.733 -22.956 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -5.310 -3.417 -22.502 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -7.371 -3.885 -22.672 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -8.712 -3.003 -21.933 1.00 5.30 H new ATOM 257 N CYS A 17 -2.245 -0.723 -22.407 1.00 3.32 N ATOM 258 CA CYS A 17 -1.714 0.035 -23.528 1.00 24.21 C ATOM 259 C CYS A 17 -0.252 0.377 -23.227 1.00 61.52 C ATOM 260 O CYS A 17 0.612 0.234 -24.090 1.00 14.11 O ATOM 261 CB CYS A 17 -2.546 1.288 -23.808 1.00 30.04 C ATOM 262 SG CYS A 17 -4.249 1.242 -23.140 1.00 4.14 S ATOM 0 H CYS A 17 -2.382 -0.182 -21.553 1.00 3.32 H new ATOM 0 HA CYS A 17 -1.767 -0.567 -24.435 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -2.029 2.151 -23.389 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -2.597 1.440 -24.886 1.00 30.04 H new ATOM 267 N HIS A 18 -0.023 0.822 -22.001 1.00 62.50 N ATOM 268 CA HIS A 18 1.318 1.186 -21.575 1.00 4.04 C ATOM 269 C HIS A 18 2.178 -0.074 -21.459 1.00 22.22 C ATOM 270 O HIS A 18 1.719 -1.174 -21.761 1.00 62.34 O ATOM 271 CB HIS A 18 1.276 1.997 -20.279 1.00 40.31 C ATOM 272 CG HIS A 18 0.825 3.426 -20.463 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.669 4.427 -20.911 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.390 4.011 -20.257 1.00 25.02 C ATOM 275 CE1 HIS A 18 0.983 5.559 -20.967 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.293 5.300 -20.560 1.00 53.31 N ATOM 0 H HIS A 18 -0.743 0.939 -21.288 1.00 62.50 H new ATOM 0 HA HIS A 18 1.779 1.831 -22.323 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.606 1.503 -19.575 1.00 40.31 H new ATOM 0 HB3 HIS A 18 2.269 1.995 -19.829 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.652 4.313 -21.156 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.280 3.510 -19.907 1.00 25.02 H new ATOM 0 HE1 HIS A 18 1.367 6.519 -21.280 1.00 64.43 H new ATOM 284 N THR A 19 3.412 0.130 -21.020 1.00 13.43 N ATOM 285 CA THR A 19 4.341 -0.977 -20.859 1.00 60.21 C ATOM 286 C THR A 19 5.474 -0.587 -19.908 1.00 32.10 C ATOM 287 O THR A 19 6.282 0.286 -20.224 1.00 32.41 O ATOM 288 CB THR A 19 4.829 -1.389 -22.249 1.00 74.25 C ATOM 289 OG1 THR A 19 4.978 -0.155 -22.946 1.00 32.15 O ATOM 290 CG2 THR A 19 3.759 -2.141 -23.046 1.00 61.22 C ATOM 0 H THR A 19 3.790 1.044 -20.771 1.00 13.43 H new ATOM 0 HA THR A 19 3.856 -1.838 -20.400 1.00 60.21 H new ATOM 0 HB THR A 19 5.716 -2.015 -22.151 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.447 0.489 -22.375 1.00 32.15 H new ATOM 0 HG21 THR A 19 4.156 -2.410 -24.025 1.00 61.22 H new ATOM 0 HG22 THR A 19 3.474 -3.045 -22.509 1.00 61.22 H new ATOM 0 HG23 THR A 19 2.884 -1.503 -23.173 1.00 61.22 H new ATOM 298 N VAL A 20 5.499 -1.252 -18.764 1.00 73.30 N ATOM 299 CA VAL A 20 6.520 -0.987 -17.765 1.00 62.41 C ATOM 300 C VAL A 20 7.804 -1.727 -18.145 1.00 42.31 C ATOM 301 O VAL A 20 8.344 -2.491 -17.347 1.00 23.32 O ATOM 302 CB VAL A 20 6.002 -1.363 -16.375 1.00 73.02 C ATOM 303 CG1 VAL A 20 4.614 -0.770 -16.127 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.992 -2.882 -16.186 1.00 54.03 C ATOM 0 H VAL A 20 4.828 -1.975 -18.506 1.00 73.30 H new ATOM 0 HA VAL A 20 6.756 0.077 -17.733 1.00 62.41 H new ATOM 0 HB VAL A 20 6.683 -0.938 -15.638 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.270 -1.053 -15.132 1.00 11.15 H new ATOM 0 HG12 VAL A 20 4.664 0.316 -16.198 1.00 11.15 H new ATOM 0 HG13 VAL A 20 3.917 -1.151 -16.874 1.00 11.15 H new ATOM 0 HG21 VAL A 20 5.620 -3.122 -15.190 1.00 54.03 H new ATOM 0 HG22 VAL A 20 5.344 -3.338 -16.935 1.00 54.03 H new ATOM 0 HG23 VAL A 20 7.005 -3.269 -16.298 1.00 54.03 H new ATOM 314 N GLU A 21 8.256 -1.474 -19.364 1.00 2.20 N ATOM 315 CA GLU A 21 9.466 -2.107 -19.861 1.00 22.52 C ATOM 316 C GLU A 21 10.395 -1.061 -20.482 1.00 34.35 C ATOM 317 O GLU A 21 10.016 -0.375 -21.430 1.00 52.54 O ATOM 318 CB GLU A 21 9.135 -3.213 -20.865 1.00 61.35 C ATOM 319 CG GLU A 21 8.319 -2.662 -22.036 1.00 1.24 C ATOM 320 CD GLU A 21 7.386 -3.733 -22.606 1.00 73.45 C ATOM 321 OE1 GLU A 21 6.920 -4.608 -21.862 1.00 31.11 O ATOM 322 OE2 GLU A 21 7.150 -3.635 -23.870 1.00 44.15 O1- ATOM 0 H GLU A 21 7.806 -0.839 -20.023 1.00 2.20 H new ATOM 0 HA GLU A 21 9.982 -2.570 -19.020 1.00 22.52 H new ATOM 0 HB2 GLU A 21 10.057 -3.659 -21.237 1.00 61.35 H new ATOM 0 HB3 GLU A 21 8.576 -4.005 -20.368 1.00 61.35 H new ATOM 0 HG2 GLU A 21 7.734 -1.804 -21.705 1.00 1.24 H new ATOM 0 HG3 GLU A 21 8.991 -2.307 -22.817 1.00 1.24 H new ATOM 330 N LYS A 22 11.593 -0.974 -19.924 1.00 34.22 N ATOM 331 CA LYS A 22 12.578 -0.024 -20.411 1.00 44.40 C ATOM 332 C LYS A 22 12.532 0.012 -21.940 1.00 4.32 C ATOM 333 O LYS A 22 12.498 -1.032 -22.589 1.00 2.32 O ATOM 334 CB LYS A 22 13.962 -0.350 -19.846 1.00 74.13 C ATOM 335 CG LYS A 22 15.067 0.251 -20.717 1.00 50.22 C ATOM 336 CD LYS A 22 15.058 1.779 -20.635 1.00 63.22 C ATOM 337 CE LYS A 22 15.916 2.270 -19.468 1.00 63.42 C ATOM 338 NZ LYS A 22 15.315 1.865 -18.177 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.904 -1.546 -19.139 1.00 34.22 H new ATOM 0 HA LYS A 22 12.344 0.981 -20.060 1.00 44.40 H new ATOM 0 HB2 LYS A 22 14.044 0.037 -18.830 1.00 74.13 H new ATOM 0 HB3 LYS A 22 14.089 -1.431 -19.787 1.00 74.13 H new ATOM 0 HG2 LYS A 22 16.037 -0.129 -20.394 1.00 50.22 H new ATOM 0 HG3 LYS A 22 14.930 -0.062 -21.752 1.00 50.22 H new ATOM 0 HD2 LYS A 22 15.433 2.199 -21.568 1.00 63.22 H new ATOM 0 HD3 LYS A 22 14.035 2.134 -20.513 1.00 63.22 H new ATOM 0 HE2 LYS A 22 16.923 1.861 -19.552 1.00 63.42 H new ATOM 0 HE3 LYS A 22 16.009 3.355 -19.508 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 15.752 2.408 -17.405 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 14.292 2.053 -18.196 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 15.478 0.850 -18.022 1.00 43.00 H new ATOM 351 N GLY A 23 12.532 1.225 -22.471 1.00 52.14 N ATOM 352 CA GLY A 23 12.492 1.412 -23.912 1.00 30.32 C ATOM 353 C GLY A 23 11.313 0.656 -24.529 1.00 2.14 C ATOM 354 O GLY A 23 11.475 -0.047 -25.526 1.00 23.14 O ATOM 0 H GLY A 23 12.559 2.089 -21.930 1.00 52.14 H new ATOM 0 HA2 GLY A 23 12.409 2.474 -24.143 1.00 30.32 H new ATOM 0 HA3 GLY A 23 13.425 1.062 -24.354 1.00 30.32 H new ATOM 358 N GLY A 24 10.154 0.825 -23.911 1.00 32.53 N ATOM 359 CA GLY A 24 8.949 0.167 -24.387 1.00 33.34 C ATOM 360 C GLY A 24 8.652 0.551 -25.838 1.00 72.53 C ATOM 361 O GLY A 24 9.555 0.928 -26.582 1.00 13.20 O ATOM 0 H GLY A 24 10.023 1.408 -23.084 1.00 32.53 H new ATOM 0 HA2 GLY A 24 9.066 -0.914 -24.310 1.00 33.34 H new ATOM 0 HA3 GLY A 24 8.105 0.443 -23.754 1.00 33.34 H new ATOM 365 N LYS A 25 7.380 0.442 -26.196 1.00 11.42 N ATOM 366 CA LYS A 25 6.952 0.773 -27.544 1.00 2.02 C ATOM 367 C LYS A 25 6.125 2.060 -27.510 1.00 31.52 C ATOM 368 O LYS A 25 5.989 2.687 -26.461 1.00 72.44 O ATOM 369 CB LYS A 25 6.222 -0.412 -28.180 1.00 24.30 C ATOM 370 CG LYS A 25 7.081 -1.675 -28.135 1.00 22.43 C ATOM 371 CD LYS A 25 7.879 -1.844 -29.431 1.00 53.42 C ATOM 372 CE LYS A 25 8.732 -3.113 -29.389 1.00 11.53 C ATOM 373 NZ LYS A 25 9.379 -3.346 -30.699 1.00 63.31 N1+ ATOM 0 H LYS A 25 6.633 0.129 -25.576 1.00 11.42 H new ATOM 0 HA LYS A 25 7.815 0.965 -28.182 1.00 2.02 H new ATOM 0 HB2 LYS A 25 5.283 -0.588 -27.656 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.971 -0.176 -29.214 1.00 24.30 H new ATOM 0 HG2 LYS A 25 7.764 -1.624 -27.287 1.00 22.43 H new ATOM 0 HG3 LYS A 25 6.445 -2.546 -27.980 1.00 22.43 H new ATOM 0 HD2 LYS A 25 7.196 -1.889 -30.279 1.00 53.42 H new ATOM 0 HD3 LYS A 25 8.520 -0.976 -29.583 1.00 53.42 H new ATOM 0 HE2 LYS A 25 9.492 -3.022 -28.613 1.00 11.53 H new ATOM 0 HE3 LYS A 25 8.109 -3.968 -29.127 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 9.954 -4.211 -30.653 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 8.649 -3.454 -31.432 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 9.989 -2.537 -30.934 1.00 63.31 H new ATOM 386 N HIS A 26 5.594 2.414 -28.671 1.00 25.51 N ATOM 387 CA HIS A 26 4.784 3.615 -28.788 1.00 74.44 C ATOM 388 C HIS A 26 3.366 3.237 -29.221 1.00 45.22 C ATOM 389 O HIS A 26 2.738 3.956 -29.997 1.00 2.22 O ATOM 390 CB HIS A 26 5.443 4.625 -29.730 1.00 11.11 C ATOM 391 CG HIS A 26 6.543 5.436 -29.089 1.00 12.42 C ATOM 392 ND1 HIS A 26 6.879 5.319 -27.752 1.00 62.23 N ATOM 393 CD2 HIS A 26 7.380 6.377 -29.615 1.00 45.21 C ATOM 394 CE1 HIS A 26 7.874 6.155 -27.495 1.00 75.04 C ATOM 395 NE2 HIS A 26 8.182 6.811 -28.651 1.00 43.14 N ATOM 0 H HIS A 26 5.709 1.890 -29.539 1.00 25.51 H new ATOM 0 HA HIS A 26 4.711 4.106 -27.817 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.852 4.092 -30.589 1.00 11.11 H new ATOM 0 HB3 HIS A 26 4.679 5.304 -30.110 1.00 11.11 H new ATOM 0 HD2 HIS A 26 7.388 6.712 -30.642 1.00 45.21 H new ATOM 0 HE1 HIS A 26 8.356 6.293 -26.539 1.00 75.04 H new ATOM 0 HE2 HIS A 26 8.909 7.519 -28.757 1.00 43.14 H new ATOM 403 N LYS A 27 2.903 2.111 -28.699 1.00 44.03 N ATOM 404 CA LYS A 27 1.571 1.629 -29.022 1.00 53.42 C ATOM 405 C LYS A 27 0.544 2.708 -28.669 1.00 34.44 C ATOM 406 O LYS A 27 0.902 3.865 -28.459 1.00 33.44 O ATOM 407 CB LYS A 27 1.309 0.284 -28.343 1.00 74.10 C ATOM 408 CG LYS A 27 1.301 -0.855 -29.364 1.00 42.43 C ATOM 409 CD LYS A 27 2.664 -1.548 -29.423 1.00 54.03 C ATOM 410 CE LYS A 27 2.878 -2.439 -28.198 1.00 14.52 C ATOM 411 NZ LYS A 27 2.061 -3.669 -28.304 1.00 5.14 N1+ ATOM 0 H LYS A 27 3.426 1.518 -28.055 1.00 44.03 H new ATOM 0 HA LYS A 27 1.482 1.442 -30.092 1.00 53.42 H new ATOM 0 HB2 LYS A 27 2.076 0.097 -27.591 1.00 74.10 H new ATOM 0 HB3 LYS A 27 0.352 0.316 -27.822 1.00 74.10 H new ATOM 0 HG2 LYS A 27 0.532 -1.580 -29.099 1.00 42.43 H new ATOM 0 HG3 LYS A 27 1.045 -0.464 -30.349 1.00 42.43 H new ATOM 0 HD2 LYS A 27 2.732 -2.148 -30.330 1.00 54.03 H new ATOM 0 HD3 LYS A 27 3.455 -0.800 -29.476 1.00 54.03 H new ATOM 0 HE2 LYS A 27 3.932 -2.702 -28.111 1.00 14.52 H new ATOM 0 HE3 LYS A 27 2.610 -1.894 -27.293 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 2.397 -4.370 -27.613 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 1.065 -3.442 -28.110 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 2.146 -4.061 -29.264 1.00 5.14 H new ATOM 424 N THR A 28 -0.711 2.288 -28.613 1.00 74.51 N ATOM 425 CA THR A 28 -1.793 3.203 -28.290 1.00 2.42 C ATOM 426 C THR A 28 -1.351 4.187 -27.205 1.00 41.14 C ATOM 427 O THR A 28 -1.829 5.319 -27.156 1.00 32.05 O ATOM 428 CB THR A 28 -3.014 2.371 -27.895 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.425 1.759 -29.114 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.209 3.238 -27.492 1.00 32.01 C ATOM 0 H THR A 28 -1.003 1.326 -28.786 1.00 74.51 H new ATOM 0 HA THR A 28 -2.064 3.815 -29.150 1.00 2.42 H new ATOM 0 HB THR A 28 -2.751 1.710 -27.069 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.212 1.198 -28.950 1.00 43.31 H new ATOM 0 HG21 THR A 28 -5.048 2.597 -27.221 1.00 32.01 H new ATOM 0 HG22 THR A 28 -3.937 3.859 -26.639 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.494 3.876 -28.329 1.00 32.01 H new ATOM 438 N GLY A 29 -0.445 3.719 -26.359 1.00 64.54 N ATOM 439 CA GLY A 29 0.066 4.542 -25.277 1.00 55.30 C ATOM 440 C GLY A 29 1.596 4.562 -25.278 1.00 1.42 C ATOM 441 O GLY A 29 2.232 3.627 -25.763 1.00 41.14 O ATOM 0 H GLY A 29 -0.051 2.779 -26.402 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.314 5.558 -25.378 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.296 4.159 -24.323 1.00 55.30 H new ATOM 445 N PRO A 30 2.157 5.665 -24.714 1.00 74.54 N ATOM 446 CA PRO A 30 3.601 5.818 -24.645 1.00 74.11 C ATOM 447 C PRO A 30 4.197 4.918 -23.562 1.00 24.32 C ATOM 448 O PRO A 30 3.466 4.343 -22.756 1.00 24.23 O ATOM 449 CB PRO A 30 3.827 7.298 -24.381 1.00 41.30 C ATOM 450 CG PRO A 30 2.507 7.833 -23.850 1.00 54.01 C ATOM 451 CD PRO A 30 1.436 6.792 -24.130 1.00 12.13 C ATOM 0 HA PRO A 30 4.101 5.510 -25.563 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.628 7.448 -23.658 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.120 7.817 -25.293 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.578 8.030 -22.780 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.256 8.778 -24.332 1.00 54.01 H new ATOM 0 HD2 PRO A 30 0.919 6.500 -23.216 1.00 12.13 H new ATOM 0 HD3 PRO A 30 0.680 7.176 -24.815 1.00 12.13 H new ATOM 459 N ASN A 31 5.519 4.825 -23.575 1.00 21.33 N ATOM 460 CA ASN A 31 6.221 4.005 -22.603 1.00 33.24 C ATOM 461 C ASN A 31 6.174 4.690 -21.236 1.00 11.33 C ATOM 462 O ASN A 31 6.016 5.907 -21.152 1.00 70.42 O ATOM 463 CB ASN A 31 7.690 3.826 -22.992 1.00 44.34 C ATOM 464 CG ASN A 31 8.501 3.263 -21.823 1.00 45.33 C ATOM 465 OD1 ASN A 31 9.270 3.956 -21.178 1.00 35.40 O ATOM 466 ND2 ASN A 31 8.289 1.972 -21.590 1.00 71.13 N ATOM 0 H ASN A 31 6.122 5.304 -24.244 1.00 21.33 H new ATOM 0 HA ASN A 31 5.735 3.030 -22.571 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.764 3.155 -23.848 1.00 44.34 H new ATOM 0 HB3 ASN A 31 8.108 4.784 -23.301 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.785 1.502 -20.832 1.00 71.13 H new ATOM 0 HD22 ASN A 31 7.631 1.451 -22.169 1.00 71.13 H new ATOM 473 N LEU A 32 6.314 3.879 -20.198 1.00 25.52 N ATOM 474 CA LEU A 32 6.289 4.392 -18.838 1.00 3.12 C ATOM 475 C LEU A 32 7.631 4.099 -18.163 1.00 43.31 C ATOM 476 O LEU A 32 8.195 4.964 -17.496 1.00 21.41 O ATOM 477 CB LEU A 32 5.084 3.837 -18.077 1.00 53.22 C ATOM 478 CG LEU A 32 3.711 4.325 -18.546 1.00 2.33 C ATOM 479 CD1 LEU A 32 2.649 4.089 -17.472 1.00 33.31 C ATOM 480 CD2 LEU A 32 3.770 5.790 -18.984 1.00 64.04 C ATOM 0 H LEU A 32 6.445 2.870 -20.271 1.00 25.52 H new ATOM 0 HA LEU A 32 6.162 5.475 -18.842 1.00 3.12 H new ATOM 0 HB2 LEU A 32 5.104 2.749 -18.147 1.00 53.22 H new ATOM 0 HB3 LEU A 32 5.197 4.090 -17.023 1.00 53.22 H new ATOM 0 HG LEU A 32 3.420 3.740 -19.419 1.00 2.33 H new ATOM 0 HD11 LEU A 32 1.683 4.445 -17.831 1.00 33.31 H new ATOM 0 HD12 LEU A 32 2.584 3.023 -17.252 1.00 33.31 H new ATOM 0 HD13 LEU A 32 2.921 4.630 -16.566 1.00 33.31 H new ATOM 0 HD21 LEU A 32 2.782 6.112 -19.312 1.00 64.04 H new ATOM 0 HD22 LEU A 32 4.093 6.408 -18.146 1.00 64.04 H new ATOM 0 HD23 LEU A 32 4.478 5.896 -19.806 1.00 64.04 H new ATOM 492 N HIS A 33 8.101 2.876 -18.360 1.00 23.30 N ATOM 493 CA HIS A 33 9.366 2.458 -17.778 1.00 74.15 C ATOM 494 C HIS A 33 10.423 3.538 -18.019 1.00 20.01 C ATOM 495 O HIS A 33 10.998 3.619 -19.104 1.00 41.10 O ATOM 496 CB HIS A 33 9.784 1.088 -18.316 1.00 31.34 C ATOM 497 CG HIS A 33 10.979 0.491 -17.611 1.00 51.32 C ATOM 498 ND1 HIS A 33 12.139 1.204 -17.365 1.00 11.24 N ATOM 499 CD2 HIS A 33 11.179 -0.758 -17.101 1.00 72.42 C ATOM 500 CE1 HIS A 33 12.993 0.411 -16.736 1.00 33.45 C ATOM 501 NE2 HIS A 33 12.397 -0.805 -16.574 1.00 33.01 N ATOM 0 H HIS A 33 7.629 2.161 -18.914 1.00 23.30 H new ATOM 0 HA HIS A 33 9.255 2.342 -16.700 1.00 74.15 H new ATOM 0 HB2 HIS A 33 8.942 0.402 -18.227 1.00 31.34 H new ATOM 0 HB3 HIS A 33 10.010 1.179 -19.378 1.00 31.34 H new ATOM 0 HD2 HIS A 33 10.468 -1.571 -17.122 1.00 72.42 H new ATOM 0 HE1 HIS A 33 13.987 0.680 -16.409 1.00 33.45 H new ATOM 0 HE2 HIS A 33 12.818 -1.617 -16.122 1.00 33.01 H new ATOM 509 N GLY A 34 10.647 4.341 -16.990 1.00 13.14 N ATOM 510 CA GLY A 34 11.625 5.413 -17.075 1.00 20.04 C ATOM 511 C GLY A 34 10.938 6.772 -17.221 1.00 32.42 C ATOM 512 O GLY A 34 11.532 7.720 -17.733 1.00 44.34 O ATOM 0 H GLY A 34 10.168 4.271 -16.092 1.00 13.14 H new ATOM 0 HA2 GLY A 34 12.250 5.412 -16.182 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.285 5.242 -17.926 1.00 20.04 H new ATOM 516 N LEU A 35 9.696 6.824 -16.761 1.00 32.24 N ATOM 517 CA LEU A 35 8.923 8.051 -16.833 1.00 31.25 C ATOM 518 C LEU A 35 9.042 8.804 -15.507 1.00 52.04 C ATOM 519 O LEU A 35 8.651 9.965 -15.410 1.00 22.11 O ATOM 520 CB LEU A 35 7.479 7.751 -17.242 1.00 41.23 C ATOM 521 CG LEU A 35 6.439 8.803 -16.852 1.00 31.03 C ATOM 522 CD1 LEU A 35 5.298 8.848 -17.870 1.00 5.42 C ATOM 523 CD2 LEU A 35 5.929 8.569 -15.428 1.00 1.05 C ATOM 0 H LEU A 35 9.207 6.036 -16.337 1.00 32.24 H new ATOM 0 HA LEU A 35 9.321 8.706 -17.608 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.448 7.622 -18.324 1.00 41.23 H new ATOM 0 HB3 LEU A 35 7.187 6.799 -16.799 1.00 41.23 H new ATOM 0 HG LEU A 35 6.920 9.781 -16.864 1.00 31.03 H new ATOM 0 HD11 LEU A 35 4.572 9.604 -17.570 1.00 5.42 H new ATOM 0 HD12 LEU A 35 5.697 9.098 -18.853 1.00 5.42 H new ATOM 0 HD13 LEU A 35 4.811 7.874 -17.914 1.00 5.42 H new ATOM 0 HD21 LEU A 35 5.191 9.331 -15.176 1.00 1.05 H new ATOM 0 HD22 LEU A 35 5.469 7.583 -15.364 1.00 1.05 H new ATOM 0 HD23 LEU A 35 6.763 8.627 -14.729 1.00 1.05 H new ATOM 535 N PHE A 36 9.584 8.110 -14.516 1.00 20.52 N ATOM 536 CA PHE A 36 9.760 8.698 -13.199 1.00 73.41 C ATOM 537 C PHE A 36 11.124 9.379 -13.081 1.00 62.01 C ATOM 538 O PHE A 36 12.075 8.790 -12.570 1.00 45.32 O ATOM 539 CB PHE A 36 9.686 7.554 -12.185 1.00 3.55 C ATOM 540 CG PHE A 36 8.295 6.929 -12.054 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.723 6.311 -13.121 1.00 21.25 C ATOM 542 CD2 PHE A 36 7.631 6.992 -10.868 1.00 55.31 C ATOM 543 CE1 PHE A 36 6.432 5.732 -12.999 1.00 11.12 C ATOM 544 CE2 PHE A 36 6.341 6.413 -10.746 1.00 43.54 C ATOM 545 CZ PHE A 36 5.768 5.794 -11.814 1.00 24.50 C ATOM 0 H PHE A 36 9.907 7.146 -14.599 1.00 20.52 H new ATOM 0 HA PHE A 36 8.991 9.450 -13.022 1.00 73.41 H new ATOM 0 HB2 PHE A 36 10.396 6.779 -12.474 1.00 3.55 H new ATOM 0 HB3 PHE A 36 10.000 7.926 -11.210 1.00 3.55 H new ATOM 0 HD1 PHE A 36 8.251 6.260 -14.062 1.00 21.25 H new ATOM 0 HD2 PHE A 36 8.085 7.482 -10.020 1.00 55.31 H new ATOM 0 HE1 PHE A 36 5.978 5.242 -13.848 1.00 11.12 H new ATOM 0 HE2 PHE A 36 5.814 6.464 -9.805 1.00 43.54 H new ATOM 0 HZ PHE A 36 4.787 5.352 -11.720 1.00 24.50 H new ATOM 555 N GLY A 37 11.178 10.613 -13.562 1.00 72.03 N ATOM 556 CA GLY A 37 12.410 11.382 -13.517 1.00 54.23 C ATOM 557 C GLY A 37 12.409 12.481 -14.581 1.00 11.10 C ATOM 558 O GLY A 37 13.067 13.508 -14.418 1.00 34.13 O ATOM 0 H GLY A 37 10.387 11.099 -13.985 1.00 72.03 H new ATOM 0 HA2 GLY A 37 12.529 11.827 -12.529 1.00 54.23 H new ATOM 0 HA3 GLY A 37 13.262 10.720 -13.673 1.00 54.23 H new ATOM 562 N ARG A 38 11.665 12.228 -15.648 1.00 20.32 N ATOM 563 CA ARG A 38 11.570 13.184 -16.738 1.00 21.31 C ATOM 564 C ARG A 38 10.150 13.744 -16.832 1.00 12.13 C ATOM 565 O ARG A 38 9.224 13.202 -16.229 1.00 64.01 O ATOM 566 CB ARG A 38 11.944 12.534 -18.072 1.00 72.11 C ATOM 567 CG ARG A 38 11.131 11.261 -18.309 1.00 4.21 C ATOM 568 CD ARG A 38 11.354 10.722 -19.724 1.00 70.22 C ATOM 569 NE ARG A 38 11.322 9.243 -19.715 1.00 24.34 N ATOM 570 CZ ARG A 38 10.200 8.510 -19.862 1.00 4.41 C ATOM 571 NH1 ARG A 38 9.003 9.113 -20.031 1.00 32.22 N ATOM 572 NH2 ARG A 38 10.287 7.192 -19.837 1.00 41.32 N1+ ATOM 0 H ARG A 38 11.122 11.375 -15.781 1.00 20.32 H new ATOM 0 HA ARG A 38 12.269 13.994 -16.531 1.00 21.31 H new ATOM 0 HB2 ARG A 38 11.769 13.238 -18.885 1.00 72.11 H new ATOM 0 HB3 ARG A 38 13.008 12.297 -18.079 1.00 72.11 H new ATOM 0 HG2 ARG A 38 11.415 10.503 -17.579 1.00 4.21 H new ATOM 0 HG3 ARG A 38 10.072 11.469 -18.158 1.00 4.21 H new ATOM 0 HD2 ARG A 38 10.584 11.106 -20.393 1.00 70.22 H new ATOM 0 HD3 ARG A 38 12.313 11.071 -20.107 1.00 70.22 H new ATOM 0 HE ARG A 38 12.204 8.747 -19.590 1.00 24.34 H new ATOM 0 HH11 ARG A 38 8.943 10.131 -20.048 1.00 32.22 H new ATOM 0 HH12 ARG A 38 8.160 8.550 -20.141 1.00 32.22 H new ATOM 0 HH21 ARG A 38 11.194 6.743 -19.708 1.00 41.32 H new ATOM 0 HH22 ARG A 38 9.447 6.623 -19.947 1.00 41.32 H new ATOM 585 N LYS A 39 10.022 14.821 -17.592 1.00 13.22 N ATOM 586 CA LYS A 39 8.729 15.461 -17.772 1.00 74.33 C ATOM 587 C LYS A 39 7.950 14.728 -18.865 1.00 3.51 C ATOM 588 O LYS A 39 8.402 13.703 -19.375 1.00 62.53 O ATOM 589 CB LYS A 39 8.904 16.957 -18.040 1.00 1.41 C ATOM 590 CG LYS A 39 9.863 17.587 -17.026 1.00 54.01 C ATOM 591 CD LYS A 39 11.303 17.555 -17.541 1.00 44.05 C ATOM 592 CE LYS A 39 12.076 18.793 -17.080 1.00 41.14 C ATOM 593 NZ LYS A 39 11.570 19.263 -15.772 1.00 34.23 N1+ ATOM 0 H LYS A 39 10.792 15.267 -18.091 1.00 13.22 H new ATOM 0 HA LYS A 39 8.139 15.391 -16.858 1.00 74.33 H new ATOM 0 HB2 LYS A 39 9.286 17.107 -19.050 1.00 1.41 H new ATOM 0 HB3 LYS A 39 7.936 17.455 -17.989 1.00 1.41 H new ATOM 0 HG2 LYS A 39 9.566 18.617 -16.830 1.00 54.01 H new ATOM 0 HG3 LYS A 39 9.800 17.052 -16.079 1.00 54.01 H new ATOM 0 HD2 LYS A 39 11.802 16.655 -17.181 1.00 44.05 H new ATOM 0 HD3 LYS A 39 11.303 17.506 -18.630 1.00 44.05 H new ATOM 0 HE2 LYS A 39 13.138 18.558 -17.003 1.00 41.14 H new ATOM 0 HE3 LYS A 39 11.978 19.587 -17.821 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 11.140 20.203 -15.884 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 10.856 18.596 -15.416 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 12.358 19.321 -15.095 1.00 34.23 H new ATOM 606 N THR A 40 6.793 15.281 -19.195 1.00 65.31 N ATOM 607 CA THR A 40 5.946 14.692 -20.219 1.00 31.43 C ATOM 608 C THR A 40 6.381 15.166 -21.608 1.00 44.43 C ATOM 609 O THR A 40 7.158 16.111 -21.730 1.00 33.44 O ATOM 610 CB THR A 40 4.493 15.037 -19.888 1.00 11.21 C ATOM 611 OG1 THR A 40 4.366 16.405 -20.268 1.00 13.44 O ATOM 612 CG2 THR A 40 4.222 15.044 -18.382 1.00 70.11 C ATOM 0 H THR A 40 6.421 16.131 -18.771 1.00 65.31 H new ATOM 0 HA THR A 40 6.042 13.606 -20.235 1.00 31.43 H new ATOM 0 HB THR A 40 3.830 14.321 -20.374 1.00 11.21 H new ATOM 0 HG1 THR A 40 3.452 16.711 -20.089 1.00 13.44 H new ATOM 0 HG21 THR A 40 3.177 15.295 -18.202 1.00 70.11 H new ATOM 0 HG22 THR A 40 4.435 14.058 -17.969 1.00 70.11 H new ATOM 0 HG23 THR A 40 4.861 15.785 -17.901 1.00 70.11 H new ATOM 620 N GLY A 41 5.862 14.487 -22.620 1.00 74.22 N ATOM 621 CA GLY A 41 6.186 14.826 -23.994 1.00 71.51 C ATOM 622 C GLY A 41 7.691 14.708 -24.248 1.00 41.34 C ATOM 623 O GLY A 41 8.298 15.604 -24.832 1.00 43.02 O ATOM 0 H GLY A 41 5.218 13.703 -22.515 1.00 74.22 H new ATOM 0 HA2 GLY A 41 5.646 14.165 -24.672 1.00 71.51 H new ATOM 0 HA3 GLY A 41 5.856 15.842 -24.209 1.00 71.51 H new ATOM 627 N GLN A 42 8.250 13.596 -23.793 1.00 44.12 N ATOM 628 CA GLN A 42 9.672 13.349 -23.963 1.00 73.11 C ATOM 629 C GLN A 42 9.899 12.226 -24.977 1.00 50.22 C ATOM 630 O GLN A 42 10.660 12.391 -25.930 1.00 50.14 O ATOM 631 CB GLN A 42 10.335 13.021 -22.624 1.00 52.53 C ATOM 632 CG GLN A 42 10.431 14.266 -21.740 1.00 41.42 C ATOM 633 CD GLN A 42 11.342 15.319 -22.373 1.00 13.22 C ATOM 634 OE1 GLN A 42 12.557 15.206 -22.376 1.00 42.03 O ATOM 635 NE2 GLN A 42 10.690 16.347 -22.908 1.00 33.53 N ATOM 0 H GLN A 42 7.744 12.856 -23.307 1.00 44.12 H new ATOM 0 HA GLN A 42 10.135 14.258 -24.348 1.00 73.11 H new ATOM 0 HB2 GLN A 42 9.762 12.249 -22.110 1.00 52.53 H new ATOM 0 HB3 GLN A 42 11.332 12.616 -22.797 1.00 52.53 H new ATOM 0 HG2 GLN A 42 9.437 14.685 -21.587 1.00 41.42 H new ATOM 0 HG3 GLN A 42 10.815 13.990 -20.758 1.00 41.42 H new ATOM 0 HE21 GLN A 42 9.671 16.380 -22.871 1.00 33.53 H new ATOM 0 HE22 GLN A 42 11.209 17.103 -23.355 1.00 33.53 H new ATOM 644 N ALA A 43 9.225 11.111 -24.737 1.00 21.43 N ATOM 645 CA ALA A 43 9.343 9.961 -25.618 1.00 13.43 C ATOM 646 C ALA A 43 9.358 10.438 -27.072 1.00 25.42 C ATOM 647 O ALA A 43 8.322 10.825 -27.612 1.00 21.44 O ATOM 648 CB ALA A 43 8.202 8.983 -25.336 1.00 52.04 C ATOM 0 H ALA A 43 8.595 10.979 -23.945 1.00 21.43 H new ATOM 0 HA ALA A 43 10.278 9.431 -25.436 1.00 13.43 H new ATOM 0 HB1 ALA A 43 8.290 8.121 -25.997 1.00 52.04 H new ATOM 0 HB2 ALA A 43 8.254 8.652 -24.299 1.00 52.04 H new ATOM 0 HB3 ALA A 43 7.247 9.478 -25.511 1.00 52.04 H new ATOM 654 N PRO A 44 10.572 10.393 -27.680 1.00 54.23 N ATOM 655 CA PRO A 44 10.734 10.814 -29.061 1.00 32.32 C ATOM 656 C PRO A 44 10.175 9.766 -30.024 1.00 45.34 C ATOM 657 O PRO A 44 9.752 8.691 -29.601 1.00 73.41 O ATOM 658 CB PRO A 44 12.228 11.040 -29.232 1.00 53.35 C ATOM 659 CG PRO A 44 12.895 10.294 -28.087 1.00 23.34 C ATOM 660 CD PRO A 44 11.820 9.939 -27.073 1.00 50.12 C ATOM 0 HA PRO A 44 10.178 11.723 -29.290 1.00 32.32 H new ATOM 0 HB2 PRO A 44 12.572 10.665 -30.196 1.00 53.35 H new ATOM 0 HB3 PRO A 44 12.469 12.103 -29.199 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.387 9.393 -28.454 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.665 10.912 -27.626 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.798 8.867 -26.878 1.00 50.12 H new ATOM 0 HD3 PRO A 44 11.998 10.433 -26.118 1.00 50.12 H new ATOM 668 N GLY A 45 10.190 10.114 -31.302 1.00 22.12 N ATOM 669 CA GLY A 45 9.690 9.217 -32.329 1.00 73.44 C ATOM 670 C GLY A 45 8.239 8.819 -32.050 1.00 55.25 C ATOM 671 O GLY A 45 7.738 7.847 -32.615 1.00 72.31 O ATOM 0 H GLY A 45 10.541 11.006 -31.650 1.00 22.12 H new ATOM 0 HA2 GLY A 45 9.757 9.701 -33.304 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.314 8.324 -32.372 1.00 73.44 H new ATOM 675 N TYR A 46 7.605 9.591 -31.180 1.00 11.53 N ATOM 676 CA TYR A 46 6.221 9.331 -30.819 1.00 1.24 C ATOM 677 C TYR A 46 5.297 10.418 -31.371 1.00 3.31 C ATOM 678 O TYR A 46 5.764 11.446 -31.858 1.00 11.32 O ATOM 679 CB TYR A 46 6.171 9.363 -29.291 1.00 41.13 C ATOM 680 CG TYR A 46 4.854 8.854 -28.700 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.208 7.780 -29.277 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.313 9.470 -27.591 1.00 52.02 C ATOM 683 CE1 TYR A 46 2.969 7.301 -28.722 1.00 65.11 C ATOM 684 CE2 TYR A 46 3.073 8.992 -27.035 1.00 32.21 C ATOM 685 CZ TYR A 46 2.463 7.930 -27.628 1.00 34.24 C ATOM 686 OH TYR A 46 1.292 7.478 -27.104 1.00 1.12 O ATOM 0 H TYR A 46 8.023 10.396 -30.714 1.00 11.53 H new ATOM 0 HA TYR A 46 5.890 8.376 -31.228 1.00 1.24 H new ATOM 0 HB2 TYR A 46 6.990 8.761 -28.898 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.337 10.386 -28.954 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.632 7.298 -30.146 1.00 44.14 H new ATOM 0 HD2 TYR A 46 4.819 10.311 -27.139 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.453 6.461 -29.164 1.00 65.11 H new ATOM 0 HE2 TYR A 46 2.638 9.466 -26.168 1.00 32.21 H new ATOM 0 HH TYR A 46 1.209 6.516 -27.270 1.00 1.12 H new ATOM 696 N SER A 47 4.002 10.154 -31.277 1.00 12.14 N ATOM 697 CA SER A 47 3.009 11.098 -31.760 1.00 63.25 C ATOM 698 C SER A 47 2.063 11.489 -30.624 1.00 53.23 C ATOM 699 O SER A 47 0.868 11.202 -30.680 1.00 5.24 O ATOM 700 CB SER A 47 2.218 10.512 -32.931 1.00 53.34 C ATOM 701 OG SER A 47 3.036 9.711 -33.780 1.00 2.34 O ATOM 0 H SER A 47 3.618 9.300 -30.873 1.00 12.14 H new ATOM 0 HA SER A 47 3.527 11.989 -32.115 1.00 63.25 H new ATOM 0 HB2 SER A 47 1.395 9.910 -32.547 1.00 53.34 H new ATOM 0 HB3 SER A 47 1.777 11.322 -33.512 1.00 53.34 H new ATOM 0 HG SER A 47 2.494 9.354 -34.514 1.00 2.34 H new ATOM 707 N TYR A 48 2.632 12.139 -29.620 1.00 51.45 N ATOM 708 CA TYR A 48 1.854 12.573 -28.471 1.00 53.45 C ATOM 709 C TYR A 48 0.684 13.461 -28.905 1.00 22.32 C ATOM 710 O TYR A 48 0.368 13.540 -30.091 1.00 41.51 O ATOM 711 CB TYR A 48 2.807 13.396 -27.603 1.00 50.11 C ATOM 712 CG TYR A 48 3.445 12.606 -26.458 1.00 52.33 C ATOM 713 CD1 TYR A 48 2.646 11.966 -25.532 1.00 54.41 C ATOM 714 CD2 TYR A 48 4.818 12.530 -26.352 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.245 11.222 -24.455 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.419 11.787 -25.276 1.00 74.44 C ATOM 717 CZ TYR A 48 4.602 11.169 -24.379 1.00 60.15 C ATOM 718 OH TYR A 48 5.168 10.466 -23.363 1.00 3.35 O ATOM 0 H TYR A 48 3.623 12.376 -29.578 1.00 51.45 H new ATOM 0 HA TYR A 48 1.441 11.715 -27.941 1.00 53.45 H new ATOM 0 HB2 TYR A 48 3.597 13.803 -28.234 1.00 50.11 H new ATOM 0 HB3 TYR A 48 2.263 14.244 -27.187 1.00 50.11 H new ATOM 0 HD1 TYR A 48 1.571 12.023 -25.616 1.00 54.41 H new ATOM 0 HD2 TYR A 48 5.443 13.029 -27.078 1.00 33.34 H new ATOM 0 HE1 TYR A 48 2.631 10.717 -23.724 1.00 15.30 H new ATOM 0 HE2 TYR A 48 6.493 11.721 -25.182 1.00 74.44 H new ATOM 0 HH TYR A 48 6.144 10.515 -23.436 1.00 3.35 H new ATOM 728 N THR A 49 0.075 14.104 -27.921 1.00 35.11 N ATOM 729 CA THR A 49 -1.051 14.982 -28.186 1.00 64.22 C ATOM 730 C THR A 49 -0.705 16.424 -27.808 1.00 54.14 C ATOM 731 O THR A 49 0.184 16.658 -26.992 1.00 75.51 O ATOM 732 CB THR A 49 -2.266 14.433 -27.436 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.898 14.528 -26.062 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.467 12.933 -27.664 1.00 63.01 C ATOM 0 H THR A 49 0.340 14.035 -26.938 1.00 35.11 H new ATOM 0 HA THR A 49 -1.290 15.007 -29.249 1.00 64.22 H new ATOM 0 HB THR A 49 -3.160 14.971 -27.751 1.00 13.11 H new ATOM 0 HG1 THR A 49 -2.671 14.823 -25.536 1.00 51.35 H new ATOM 0 HG21 THR A 49 -3.342 12.595 -27.109 1.00 63.01 H new ATOM 0 HG22 THR A 49 -2.615 12.743 -28.727 1.00 63.01 H new ATOM 0 HG23 THR A 49 -1.587 12.391 -27.318 1.00 63.01 H new ATOM 742 N ALA A 50 -1.426 17.352 -28.420 1.00 24.34 N ATOM 743 CA ALA A 50 -1.206 18.764 -28.158 1.00 24.32 C ATOM 744 C ALA A 50 -1.576 19.073 -26.706 1.00 54.32 C ATOM 745 O ALA A 50 -1.199 20.115 -26.173 1.00 62.11 O ATOM 746 CB ALA A 50 -2.011 19.600 -29.155 1.00 42.13 C ATOM 0 H ALA A 50 -2.163 17.153 -29.097 1.00 24.34 H new ATOM 0 HA ALA A 50 -0.155 19.020 -28.292 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -1.846 20.659 -28.958 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -1.690 19.365 -30.170 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -3.072 19.372 -29.048 1.00 42.13 H new ATOM 752 N ALA A 51 -2.310 18.146 -26.106 1.00 13.53 N ATOM 753 CA ALA A 51 -2.736 18.306 -24.726 1.00 20.33 C ATOM 754 C ALA A 51 -1.820 17.486 -23.816 1.00 71.23 C ATOM 755 O ALA A 51 -2.096 17.332 -22.627 1.00 42.11 O ATOM 756 CB ALA A 51 -4.205 17.900 -24.595 1.00 31.52 C ATOM 0 H ALA A 51 -2.620 17.282 -26.551 1.00 13.53 H new ATOM 0 HA ALA A 51 -2.658 19.349 -24.418 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -4.525 18.020 -23.560 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -4.816 18.532 -25.239 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -4.322 16.858 -24.893 1.00 31.52 H new ATOM 762 N ASN A 52 -0.749 16.980 -24.410 1.00 33.55 N ATOM 763 CA ASN A 52 0.210 16.178 -23.668 1.00 3.30 C ATOM 764 C ASN A 52 1.363 17.069 -23.205 1.00 32.21 C ATOM 765 O ASN A 52 1.594 17.220 -22.006 1.00 0.33 O ATOM 766 CB ASN A 52 0.793 15.066 -24.542 1.00 62.11 C ATOM 767 CG ASN A 52 1.856 14.271 -23.782 1.00 74.35 C ATOM 768 OD1 ASN A 52 2.987 14.126 -24.216 1.00 73.55 O ATOM 769 ND2 ASN A 52 1.432 13.767 -22.627 1.00 24.25 N ATOM 0 H ASN A 52 -0.524 17.110 -25.396 1.00 33.55 H new ATOM 0 HA ASN A 52 -0.309 15.734 -22.819 1.00 3.30 H new ATOM 0 HB2 ASN A 52 -0.004 14.397 -24.865 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.231 15.498 -25.442 1.00 62.11 H new ATOM 0 HD21 ASN A 52 2.067 13.221 -22.045 1.00 24.25 H new ATOM 0 HD22 ASN A 52 0.472 13.926 -22.323 1.00 24.25 H new ATOM 776 N LYS A 53 2.058 17.636 -24.179 1.00 51.52 N ATOM 777 CA LYS A 53 3.183 18.508 -23.888 1.00 63.12 C ATOM 778 C LYS A 53 2.665 19.825 -23.304 1.00 71.04 C ATOM 779 O LYS A 53 3.427 20.591 -22.717 1.00 34.03 O ATOM 780 CB LYS A 53 4.059 18.689 -25.130 1.00 51.14 C ATOM 781 CG LYS A 53 4.138 17.392 -25.937 1.00 72.33 C ATOM 782 CD LYS A 53 3.307 17.491 -27.217 1.00 61.33 C ATOM 783 CE LYS A 53 4.201 17.753 -28.431 1.00 25.12 C ATOM 784 NZ LYS A 53 5.237 16.703 -28.549 1.00 11.21 N1+ ATOM 0 H LYS A 53 1.864 17.508 -25.172 1.00 51.52 H new ATOM 0 HA LYS A 53 3.829 18.056 -23.135 1.00 63.12 H new ATOM 0 HB2 LYS A 53 3.653 19.486 -25.753 1.00 51.14 H new ATOM 0 HB3 LYS A 53 5.061 18.998 -24.831 1.00 51.14 H new ATOM 0 HG2 LYS A 53 5.177 17.179 -26.189 1.00 72.33 H new ATOM 0 HG3 LYS A 53 3.780 16.560 -25.331 1.00 72.33 H new ATOM 0 HD2 LYS A 53 2.748 16.567 -27.365 1.00 61.33 H new ATOM 0 HD3 LYS A 53 2.576 18.293 -27.119 1.00 61.33 H new ATOM 0 HE2 LYS A 53 3.596 17.778 -29.337 1.00 25.12 H new ATOM 0 HE3 LYS A 53 4.675 18.730 -28.337 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 5.424 16.511 -29.554 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 6.112 17.026 -28.089 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 4.904 15.833 -28.087 1.00 11.21 H new ATOM 797 N ASN A 54 1.371 20.047 -23.487 1.00 23.11 N ATOM 798 CA ASN A 54 0.741 21.257 -22.987 1.00 62.43 C ATOM 799 C ASN A 54 1.115 21.449 -21.516 1.00 74.05 C ATOM 800 O ASN A 54 1.618 22.504 -21.133 1.00 24.23 O ATOM 801 CB ASN A 54 -0.783 21.163 -23.080 1.00 40.12 C ATOM 802 CG ASN A 54 -1.398 22.529 -23.390 1.00 73.51 C ATOM 803 OD1 ASN A 54 -1.063 23.540 -22.794 1.00 23.41 O ATOM 804 ND2 ASN A 54 -2.315 22.503 -24.354 1.00 32.23 N ATOM 0 H ASN A 54 0.742 19.409 -23.975 1.00 23.11 H new ATOM 0 HA ASN A 54 1.087 22.094 -23.593 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -1.060 20.450 -23.857 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -1.186 20.783 -22.141 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.784 23.364 -24.635 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -2.548 21.622 -24.812 1.00 32.23 H new ATOM 811 N LYS A 55 0.851 20.415 -20.731 1.00 72.24 N ATOM 812 CA LYS A 55 1.153 20.457 -19.310 1.00 1.14 C ATOM 813 C LYS A 55 2.665 20.601 -19.118 1.00 53.42 C ATOM 814 O LYS A 55 3.170 21.712 -18.960 1.00 12.22 O ATOM 815 CB LYS A 55 0.557 19.240 -18.599 1.00 73.04 C ATOM 816 CG LYS A 55 -0.969 19.236 -18.707 1.00 64.50 C ATOM 817 CD LYS A 55 -1.583 20.349 -17.856 1.00 75.50 C ATOM 818 CE LYS A 55 -1.099 20.259 -16.406 1.00 64.34 C ATOM 819 NZ LYS A 55 -2.077 20.894 -15.495 1.00 3.42 N1+ ATOM 0 H LYS A 55 0.431 19.543 -21.052 1.00 72.24 H new ATOM 0 HA LYS A 55 0.688 21.328 -18.848 1.00 1.14 H new ATOM 0 HB2 LYS A 55 0.959 18.326 -19.036 1.00 73.04 H new ATOM 0 HB3 LYS A 55 0.851 19.247 -17.549 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -1.264 19.365 -19.748 1.00 64.50 H new ATOM 0 HG3 LYS A 55 -1.357 18.270 -18.384 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.316 21.320 -18.273 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -2.670 20.277 -17.886 1.00 75.50 H new ATOM 0 HE2 LYS A 55 -0.958 19.215 -16.127 1.00 64.34 H new ATOM 0 HE3 LYS A 55 -0.130 20.749 -16.308 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 -1.735 20.825 -14.515 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -2.192 21.895 -15.752 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 -2.993 20.409 -15.577 1.00 3.42 H new ATOM 832 N GLY A 56 3.343 19.463 -19.140 1.00 41.10 N ATOM 833 CA GLY A 56 4.786 19.450 -18.970 1.00 23.55 C ATOM 834 C GLY A 56 5.165 19.554 -17.491 1.00 73.03 C ATOM 835 O GLY A 56 5.300 20.655 -16.957 1.00 71.12 O ATOM 0 H GLY A 56 2.920 18.544 -19.273 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.197 18.532 -19.391 1.00 23.55 H new ATOM 0 HA3 GLY A 56 5.228 20.280 -19.522 1.00 23.55 H new ATOM 839 N ILE A 57 5.327 18.395 -16.872 1.00 34.25 N ATOM 840 CA ILE A 57 5.688 18.341 -15.465 1.00 4.20 C ATOM 841 C ILE A 57 6.439 17.039 -15.184 1.00 44.42 C ATOM 842 O ILE A 57 6.297 16.065 -15.922 1.00 10.04 O ATOM 843 CB ILE A 57 4.452 18.541 -14.586 1.00 10.34 C ATOM 844 CG1 ILE A 57 3.298 17.652 -15.055 1.00 23.30 C ATOM 845 CG2 ILE A 57 4.052 20.016 -14.529 1.00 35.13 C ATOM 846 CD1 ILE A 57 3.408 16.248 -14.454 1.00 51.13 C ATOM 0 H ILE A 57 5.215 17.485 -17.319 1.00 34.25 H new ATOM 0 HA ILE A 57 6.364 19.159 -15.214 1.00 4.20 H new ATOM 0 HB ILE A 57 4.702 18.236 -13.570 1.00 10.34 H new ATOM 0 HG12 ILE A 57 2.348 18.101 -14.767 1.00 23.30 H new ATOM 0 HG13 ILE A 57 3.303 17.587 -16.143 1.00 23.30 H new ATOM 0 HG21 ILE A 57 3.171 20.130 -13.898 1.00 35.13 H new ATOM 0 HG22 ILE A 57 4.874 20.600 -14.114 1.00 35.13 H new ATOM 0 HG23 ILE A 57 3.826 20.371 -15.535 1.00 35.13 H new ATOM 0 HD11 ILE A 57 2.576 15.637 -14.803 1.00 51.13 H new ATOM 0 HD12 ILE A 57 4.348 15.792 -14.764 1.00 51.13 H new ATOM 0 HD13 ILE A 57 3.378 16.314 -13.366 1.00 51.13 H new ATOM 858 N ILE A 58 7.224 17.062 -14.117 1.00 31.21 N ATOM 859 CA ILE A 58 7.997 15.895 -13.730 1.00 43.43 C ATOM 860 C ILE A 58 7.061 14.846 -13.124 1.00 60.14 C ATOM 861 O ILE A 58 6.432 15.091 -12.096 1.00 21.20 O ATOM 862 CB ILE A 58 9.149 16.298 -12.807 1.00 45.12 C ATOM 863 CG1 ILE A 58 10.138 17.213 -13.531 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.836 15.064 -12.217 1.00 60.01 C ATOM 865 CD1 ILE A 58 11.212 16.397 -14.253 1.00 11.43 C ATOM 0 H ILE A 58 7.341 17.872 -13.508 1.00 31.21 H new ATOM 0 HA ILE A 58 8.463 15.440 -14.604 1.00 43.43 H new ATOM 0 HB ILE A 58 8.736 16.866 -11.974 1.00 45.12 H new ATOM 0 HG12 ILE A 58 9.604 17.835 -14.250 1.00 53.42 H new ATOM 0 HG13 ILE A 58 10.608 17.886 -12.814 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.651 15.378 -11.565 1.00 60.01 H new ATOM 0 HG22 ILE A 58 9.113 14.485 -11.642 1.00 60.01 H new ATOM 0 HG23 ILE A 58 10.234 14.448 -13.024 1.00 60.01 H new ATOM 0 HD11 ILE A 58 11.902 17.072 -14.760 1.00 11.43 H new ATOM 0 HD12 ILE A 58 11.760 15.794 -13.528 1.00 11.43 H new ATOM 0 HD13 ILE A 58 10.740 15.743 -14.986 1.00 11.43 H new ATOM 877 N TRP A 59 6.999 13.701 -13.788 1.00 42.03 N ATOM 878 CA TRP A 59 6.151 12.615 -13.328 1.00 53.42 C ATOM 879 C TRP A 59 6.729 12.088 -12.014 1.00 35.14 C ATOM 880 O TRP A 59 7.878 12.374 -11.677 1.00 11.40 O ATOM 881 CB TRP A 59 6.019 11.532 -14.400 1.00 61.43 C ATOM 882 CG TRP A 59 5.111 11.920 -15.569 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.433 12.017 -16.867 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.711 12.262 -15.494 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.346 12.395 -17.629 1.00 20.21 N ATOM 886 CE2 TRP A 59 3.266 12.549 -16.768 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.849 12.327 -14.385 1.00 30.40 C ATOM 888 CZ2 TRP A 59 1.948 12.920 -17.055 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.534 12.700 -14.688 1.00 15.13 C ATOM 890 CH2 TRP A 59 1.071 12.991 -15.966 1.00 21.05 C ATOM 0 H TRP A 59 7.522 13.502 -14.641 1.00 42.03 H new ATOM 0 HA TRP A 59 5.136 12.969 -13.145 1.00 53.42 H new ATOM 0 HB2 TRP A 59 7.010 11.295 -14.786 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.632 10.624 -13.938 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.418 11.824 -17.266 1.00 71.34 H new ATOM 0 HE1 TRP A 59 4.337 12.536 -18.639 1.00 20.21 H new ATOM 0 HE3 TRP A 59 3.175 12.107 -13.379 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.625 13.140 -18.062 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.830 12.766 -13.872 1.00 15.13 H new ATOM 0 HH2 TRP A 59 0.039 13.271 -16.118 1.00 21.05 H new ATOM 901 N GLY A 60 5.907 11.327 -11.305 1.00 53.12 N ATOM 902 CA GLY A 60 6.323 10.757 -10.035 1.00 65.12 C ATOM 903 C GLY A 60 5.116 10.259 -9.237 1.00 54.35 C ATOM 904 O GLY A 60 4.215 9.633 -9.793 1.00 52.13 O ATOM 0 H GLY A 60 4.955 11.092 -11.586 1.00 53.12 H new ATOM 0 HA2 GLY A 60 7.013 9.932 -10.211 1.00 65.12 H new ATOM 0 HA3 GLY A 60 6.863 11.506 -9.455 1.00 65.12 H new ATOM 908 N GLU A 61 5.137 10.557 -7.946 1.00 1.21 N ATOM 909 CA GLU A 61 4.057 10.148 -7.065 1.00 74.52 C ATOM 910 C GLU A 61 2.970 11.225 -7.022 1.00 21.13 C ATOM 911 O GLU A 61 1.781 10.912 -6.993 1.00 72.12 O ATOM 912 CB GLU A 61 4.580 9.840 -5.662 1.00 44.23 C ATOM 913 CG GLU A 61 5.319 8.500 -5.633 1.00 1.31 C ATOM 914 CD GLU A 61 6.336 8.459 -4.491 1.00 23.15 C ATOM 915 OE1 GLU A 61 6.038 7.920 -3.415 1.00 64.15 O ATOM 916 OE2 GLU A 61 7.471 9.011 -4.753 1.00 43.33 O1- ATOM 0 H GLU A 61 5.886 11.077 -7.489 1.00 1.21 H new ATOM 0 HA GLU A 61 3.618 9.232 -7.462 1.00 74.52 H new ATOM 0 HB2 GLU A 61 5.250 10.636 -5.337 1.00 44.23 H new ATOM 0 HB3 GLU A 61 3.749 9.816 -4.957 1.00 44.23 H new ATOM 0 HG2 GLU A 61 4.602 7.688 -5.515 1.00 1.31 H new ATOM 0 HG3 GLU A 61 5.828 8.341 -6.584 1.00 1.31 H new ATOM 924 N ASP A 62 3.419 12.472 -7.019 1.00 52.34 N ATOM 925 CA ASP A 62 2.500 13.597 -6.979 1.00 22.22 C ATOM 926 C ASP A 62 1.838 13.758 -8.349 1.00 44.15 C ATOM 927 O ASP A 62 0.656 13.458 -8.511 1.00 22.13 O ATOM 928 CB ASP A 62 3.237 14.899 -6.655 1.00 1.41 C ATOM 929 CG ASP A 62 3.436 15.174 -5.164 1.00 52.20 C ATOM 930 OD1 ASP A 62 4.312 15.959 -4.770 1.00 2.01 O ATOM 931 OD2 ASP A 62 2.636 14.534 -4.379 1.00 21.24 O1- ATOM 0 H ASP A 62 4.406 12.728 -7.044 1.00 52.34 H new ATOM 0 HA ASP A 62 1.759 13.399 -6.205 1.00 22.22 H new ATOM 0 HB2 ASP A 62 4.214 14.876 -7.139 1.00 1.41 H new ATOM 0 HB3 ASP A 62 2.684 15.731 -7.092 1.00 1.41 H new ATOM 937 N THR A 63 2.629 14.230 -9.301 1.00 72.52 N ATOM 938 CA THR A 63 2.134 14.434 -10.653 1.00 21.51 C ATOM 939 C THR A 63 1.191 13.298 -11.052 1.00 21.32 C ATOM 940 O THR A 63 0.263 13.503 -11.832 1.00 40.52 O ATOM 941 CB THR A 63 3.341 14.577 -11.581 1.00 0.41 C ATOM 942 OG1 THR A 63 4.270 13.612 -11.096 1.00 52.45 O ATOM 943 CG2 THR A 63 4.065 15.914 -11.400 1.00 31.44 C ATOM 0 H THR A 63 3.609 14.477 -9.164 1.00 72.52 H new ATOM 0 HA THR A 63 1.541 15.346 -10.725 1.00 21.51 H new ATOM 0 HB THR A 63 3.015 14.478 -12.616 1.00 0.41 H new ATOM 0 HG1 THR A 63 5.182 13.958 -11.194 1.00 52.45 H new ATOM 0 HG21 THR A 63 4.914 15.964 -12.082 1.00 31.44 H new ATOM 0 HG22 THR A 63 3.378 16.732 -11.616 1.00 31.44 H new ATOM 0 HG23 THR A 63 4.420 15.999 -10.373 1.00 31.44 H new ATOM 951 N LEU A 64 1.463 12.125 -10.500 1.00 13.22 N ATOM 952 CA LEU A 64 0.650 10.956 -10.789 1.00 63.53 C ATOM 953 C LEU A 64 -0.636 11.016 -9.964 1.00 64.34 C ATOM 954 O LEU A 64 -1.720 11.222 -10.509 1.00 55.10 O ATOM 955 CB LEU A 64 1.459 9.674 -10.574 1.00 44.42 C ATOM 956 CG LEU A 64 2.432 9.300 -11.694 1.00 60.21 C ATOM 957 CD1 LEU A 64 3.088 7.945 -11.420 1.00 64.04 C ATOM 958 CD2 LEU A 64 1.739 9.334 -13.057 1.00 52.11 C ATOM 0 H LEU A 64 2.235 11.959 -9.854 1.00 13.22 H new ATOM 0 HA LEU A 64 0.355 10.948 -11.838 1.00 63.53 H new ATOM 0 HB2 LEU A 64 2.024 9.776 -9.647 1.00 44.42 H new ATOM 0 HB3 LEU A 64 0.762 8.847 -10.434 1.00 44.42 H new ATOM 0 HG LEU A 64 3.227 10.045 -11.718 1.00 60.21 H new ATOM 0 HD11 LEU A 64 3.775 7.703 -12.231 1.00 64.04 H new ATOM 0 HD12 LEU A 64 3.638 7.990 -10.480 1.00 64.04 H new ATOM 0 HD13 LEU A 64 2.319 7.175 -11.354 1.00 64.04 H new ATOM 0 HD21 LEU A 64 2.453 9.064 -13.835 1.00 52.11 H new ATOM 0 HD22 LEU A 64 0.911 8.625 -13.062 1.00 52.11 H new ATOM 0 HD23 LEU A 64 1.358 10.337 -13.246 1.00 52.11 H new ATOM 970 N MET A 65 -0.475 10.834 -8.661 1.00 33.24 N ATOM 971 CA MET A 65 -1.610 10.866 -7.755 1.00 54.13 C ATOM 972 C MET A 65 -2.611 11.948 -8.167 1.00 25.33 C ATOM 973 O MET A 65 -3.811 11.808 -7.935 1.00 22.02 O ATOM 974 CB MET A 65 -1.119 11.140 -6.332 1.00 42.51 C ATOM 975 CG MET A 65 -0.695 9.843 -5.639 1.00 50.02 C ATOM 976 SD MET A 65 -0.969 9.972 -3.880 1.00 13.13 S ATOM 977 CE MET A 65 -2.411 8.934 -3.714 1.00 15.21 C ATOM 0 H MET A 65 0.425 10.664 -8.212 1.00 33.24 H new ATOM 0 HA MET A 65 -2.112 9.899 -7.797 1.00 54.13 H new ATOM 0 HB2 MET A 65 -0.278 11.833 -6.361 1.00 42.51 H new ATOM 0 HB3 MET A 65 -1.910 11.622 -5.757 1.00 42.51 H new ATOM 0 HG2 MET A 65 -1.261 9.004 -6.043 1.00 50.02 H new ATOM 0 HG3 MET A 65 0.358 9.642 -5.838 1.00 50.02 H new ATOM 0 HE1 MET A 65 -2.562 8.686 -2.663 1.00 15.21 H new ATOM 0 HE2 MET A 65 -3.286 9.464 -4.091 1.00 15.21 H new ATOM 0 HE3 MET A 65 -2.267 8.018 -4.286 1.00 15.21 H new ATOM 987 N GLU A 66 -2.080 13.000 -8.771 1.00 74.14 N ATOM 988 CA GLU A 66 -2.912 14.105 -9.217 1.00 73.33 C ATOM 989 C GLU A 66 -3.486 13.810 -10.605 1.00 2.43 C ATOM 990 O GLU A 66 -4.677 14.007 -10.842 1.00 72.31 O ATOM 991 CB GLU A 66 -2.127 15.418 -9.216 1.00 53.20 C ATOM 992 CG GLU A 66 -3.071 16.621 -9.195 1.00 12.14 C ATOM 993 CD GLU A 66 -2.398 17.835 -8.550 1.00 45.11 C ATOM 994 OE1 GLU A 66 -1.799 17.710 -7.471 1.00 41.11 O ATOM 995 OE2 GLU A 66 -2.512 18.937 -9.210 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.084 13.111 -8.962 1.00 74.14 H new ATOM 0 HA GLU A 66 -3.741 14.216 -8.518 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -1.469 15.452 -8.347 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -1.491 15.466 -10.100 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -3.375 16.867 -10.212 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -3.977 16.367 -8.644 1.00 12.14 H new ATOM 1003 N TYR A 67 -2.611 13.343 -11.485 1.00 23.00 N ATOM 1004 CA TYR A 67 -3.016 13.020 -12.843 1.00 3.25 C ATOM 1005 C TYR A 67 -3.955 11.813 -12.861 1.00 54.14 C ATOM 1006 O TYR A 67 -5.100 11.919 -13.302 1.00 20.25 O ATOM 1007 CB TYR A 67 -1.731 12.662 -13.592 1.00 71.14 C ATOM 1008 CG TYR A 67 -1.965 12.076 -14.985 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.524 12.856 -15.977 1.00 40.42 C ATOM 1010 CD2 TYR A 67 -1.618 10.766 -15.250 1.00 64.21 C ATOM 1011 CE1 TYR A 67 -2.745 12.303 -17.288 1.00 20.05 C ATOM 1012 CE2 TYR A 67 -1.840 10.214 -16.561 1.00 44.34 C ATOM 1013 CZ TYR A 67 -2.392 11.009 -17.516 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.601 10.488 -18.755 1.00 60.35 O ATOM 0 H TYR A 67 -1.624 13.181 -11.284 1.00 23.00 H new ATOM 0 HA TYR A 67 -3.544 13.859 -13.296 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.115 13.557 -13.684 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -1.164 11.945 -12.998 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.796 13.881 -15.770 1.00 40.42 H new ATOM 0 HD2 TYR A 67 -1.180 10.156 -14.474 1.00 64.21 H new ATOM 0 HE1 TYR A 67 -3.181 12.902 -18.073 1.00 20.05 H new ATOM 0 HE2 TYR A 67 -1.574 9.191 -16.781 1.00 44.34 H new ATOM 0 HH TYR A 67 -2.453 9.520 -18.732 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.439 10.693 -12.378 1.00 23.24 N ATOM 1025 CA LEU A 68 -4.217 9.467 -12.334 1.00 1.14 C ATOM 1026 C LEU A 68 -5.651 9.794 -11.910 1.00 70.03 C ATOM 1027 O LEU A 68 -6.605 9.372 -12.562 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.533 8.430 -11.440 1.00 71.15 C ATOM 1029 CG LEU A 68 -2.078 8.105 -11.783 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -1.548 6.970 -10.904 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -1.921 7.797 -13.273 1.00 54.34 C ATOM 0 H LEU A 68 -2.490 10.609 -12.013 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.271 9.014 -13.324 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.572 8.785 -10.410 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -4.110 7.506 -11.481 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.472 8.986 -11.571 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -0.512 6.759 -11.168 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -1.602 7.266 -9.856 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -2.152 6.076 -11.061 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -0.877 7.569 -13.489 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -2.541 6.940 -13.535 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -2.233 8.662 -13.858 1.00 54.34 H new ATOM 1043 N GLU A 69 -5.757 10.541 -10.822 1.00 20.13 N ATOM 1044 CA GLU A 69 -7.058 10.928 -10.304 1.00 44.21 C ATOM 1045 C GLU A 69 -8.010 11.262 -11.455 1.00 21.20 C ATOM 1046 O GLU A 69 -9.143 10.785 -11.486 1.00 32.34 O ATOM 1047 CB GLU A 69 -6.934 12.108 -9.336 1.00 23.33 C ATOM 1048 CG GLU A 69 -8.298 12.484 -8.754 1.00 33.31 C ATOM 1049 CD GLU A 69 -8.139 13.334 -7.491 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -8.681 12.980 -6.434 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -7.421 14.397 -7.636 1.00 54.32 O1- ATOM 0 H GLU A 69 -4.963 10.889 -10.284 1.00 20.13 H new ATOM 0 HA GLU A 69 -7.471 10.086 -9.749 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -6.248 11.850 -8.529 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.507 12.966 -9.855 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -8.875 13.034 -9.497 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -8.860 11.580 -8.520 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.514 12.079 -12.373 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.305 12.481 -13.523 1.00 10.35 C ATOM 1061 C ASN A 70 -7.371 12.943 -14.642 1.00 50.13 C ATOM 1062 O ASN A 70 -6.967 14.104 -14.679 1.00 4.21 O ATOM 1063 CB ASN A 70 -9.234 13.645 -13.171 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.601 13.135 -12.709 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.750 12.561 -11.643 1.00 62.01 O ATOM 1066 ND2 ASN A 70 -11.587 13.376 -13.568 1.00 64.01 N ATOM 0 H ASN A 70 -6.574 12.473 -12.343 1.00 12.20 H new ATOM 0 HA ASN A 70 -8.902 11.625 -13.839 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -8.783 14.250 -12.385 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -9.358 14.292 -14.040 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -12.537 13.075 -13.351 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -11.393 13.862 -14.444 1.00 64.01 H new ATOM 1073 N PRO A 71 -7.047 11.986 -15.553 1.00 2.03 N ATOM 1074 CA PRO A 71 -6.168 12.283 -16.671 1.00 62.33 C ATOM 1075 C PRO A 71 -6.897 13.101 -17.740 1.00 21.13 C ATOM 1076 O PRO A 71 -6.268 13.651 -18.642 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.701 10.928 -17.175 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.693 9.915 -16.626 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.507 10.601 -15.541 1.00 43.43 C ATOM 0 HA PRO A 71 -5.317 12.901 -16.384 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.679 10.903 -18.264 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.690 10.711 -16.831 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.345 9.551 -17.420 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -6.170 9.049 -16.221 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.575 10.537 -15.747 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.341 10.137 -14.569 1.00 43.43 H new ATOM 1087 N LYS A 72 -8.214 13.154 -17.602 1.00 52.22 N ATOM 1088 CA LYS A 72 -9.036 13.895 -18.544 1.00 43.01 C ATOM 1089 C LYS A 72 -9.000 15.382 -18.185 1.00 54.30 C ATOM 1090 O LYS A 72 -8.965 16.237 -19.070 1.00 52.53 O ATOM 1091 CB LYS A 72 -10.449 13.310 -18.598 1.00 3.34 C ATOM 1092 CG LYS A 72 -11.466 14.372 -19.021 1.00 13.21 C ATOM 1093 CD LYS A 72 -12.566 13.762 -19.892 1.00 21.22 C ATOM 1094 CE LYS A 72 -13.705 13.211 -19.030 1.00 74.53 C ATOM 1095 NZ LYS A 72 -14.706 14.267 -18.757 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.732 12.696 -16.852 1.00 52.22 H new ATOM 0 HA LYS A 72 -8.638 13.800 -19.554 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -10.475 12.477 -19.300 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -10.719 12.912 -17.620 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -11.909 14.829 -18.136 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -10.961 15.166 -19.571 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -12.955 14.517 -20.575 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -12.149 12.963 -20.504 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -14.181 12.373 -19.539 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -13.306 12.828 -18.091 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -15.472 13.877 -18.171 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -14.251 15.054 -18.252 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -15.100 14.613 -19.655 1.00 65.43 H new ATOM 1108 N LYS A 73 -9.009 15.646 -16.887 1.00 54.43 N ATOM 1109 CA LYS A 73 -8.977 17.015 -16.401 1.00 14.10 C ATOM 1110 C LYS A 73 -7.536 17.526 -16.423 1.00 65.14 C ATOM 1111 O LYS A 73 -7.270 18.628 -16.901 1.00 73.42 O ATOM 1112 CB LYS A 73 -9.644 17.112 -15.027 1.00 44.31 C ATOM 1113 CG LYS A 73 -11.142 16.817 -15.123 1.00 44.45 C ATOM 1114 CD LYS A 73 -11.899 18.013 -15.705 1.00 21.13 C ATOM 1115 CE LYS A 73 -12.115 19.095 -14.645 1.00 32.30 C ATOM 1116 NZ LYS A 73 -13.043 18.614 -13.596 1.00 11.51 N1+ ATOM 0 H LYS A 73 -9.038 14.935 -16.156 1.00 54.43 H new ATOM 0 HA LYS A 73 -9.556 17.666 -17.057 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -9.174 16.408 -14.340 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -9.492 18.109 -14.614 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -11.304 15.939 -15.749 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -11.534 16.580 -14.134 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -11.341 18.428 -16.544 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -12.862 17.683 -16.095 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -11.160 19.369 -14.197 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -12.518 19.994 -15.111 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -13.495 19.428 -13.133 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -13.773 18.012 -14.028 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -12.514 18.064 -12.890 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.641 16.702 -15.898 1.00 0.35 N ATOM 1130 CA TYR A 74 -5.233 17.056 -15.851 1.00 13.35 C ATOM 1131 C TYR A 74 -4.666 17.239 -17.260 1.00 21.32 C ATOM 1132 O TYR A 74 -3.995 18.232 -17.540 1.00 50.24 O ATOM 1133 CB TYR A 74 -4.524 15.879 -15.179 1.00 41.13 C ATOM 1134 CG TYR A 74 -3.153 16.229 -14.596 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -2.073 16.412 -15.437 1.00 25.24 C ATOM 1136 CD2 TYR A 74 -2.995 16.361 -13.232 1.00 53.12 C ATOM 1137 CE1 TYR A 74 -0.783 16.741 -14.889 1.00 2.04 C ATOM 1138 CE2 TYR A 74 -1.705 16.690 -12.684 1.00 44.42 C ATOM 1139 CZ TYR A 74 -0.662 16.864 -13.540 1.00 54.11 C ATOM 1140 OH TYR A 74 0.557 17.175 -13.022 1.00 35.30 O ATOM 0 H TYR A 74 -6.864 15.789 -15.501 1.00 0.35 H new ATOM 0 HA TYR A 74 -5.091 17.993 -15.312 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -5.159 15.493 -14.381 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -4.404 15.077 -15.907 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -2.196 16.308 -16.505 1.00 25.24 H new ATOM 0 HD2 TYR A 74 -3.840 16.217 -12.575 1.00 53.12 H new ATOM 0 HE1 TYR A 74 0.070 16.887 -15.535 1.00 2.04 H new ATOM 0 HE2 TYR A 74 -1.568 16.796 -11.618 1.00 44.42 H new ATOM 0 HH TYR A 74 0.493 17.231 -12.046 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.957 16.267 -18.111 1.00 53.34 N ATOM 1151 CA ILE A 75 -4.485 16.308 -19.485 1.00 45.04 C ATOM 1152 C ILE A 75 -5.685 16.292 -20.433 1.00 31.42 C ATOM 1153 O ILE A 75 -6.018 15.254 -21.002 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.484 15.180 -19.742 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -2.423 15.127 -18.640 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.859 15.308 -21.133 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -1.321 14.125 -18.988 1.00 44.21 C ATOM 0 H ILE A 75 -5.514 15.446 -17.876 1.00 53.34 H new ATOM 0 HA ILE A 75 -3.942 17.234 -19.673 1.00 45.04 H new ATOM 0 HB ILE A 75 -4.023 14.233 -19.717 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -1.989 16.117 -18.501 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -2.889 14.847 -17.695 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -2.151 14.494 -21.290 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.642 15.259 -21.890 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -2.338 16.262 -21.211 1.00 35.11 H new ATOM 0 HD11 ILE A 75 -0.580 14.107 -18.189 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -1.755 13.132 -19.103 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -0.841 14.421 -19.921 1.00 44.21 H new ATOM 1169 N PRO A 76 -6.321 17.487 -20.578 1.00 61.33 N ATOM 1170 CA PRO A 76 -7.477 17.619 -21.448 1.00 71.30 C ATOM 1171 C PRO A 76 -7.059 17.624 -22.919 1.00 33.42 C ATOM 1172 O PRO A 76 -6.416 18.565 -23.383 1.00 1.33 O ATOM 1173 CB PRO A 76 -8.147 18.914 -21.016 1.00 24.03 C ATOM 1174 CG PRO A 76 -7.093 19.691 -20.244 1.00 10.34 C ATOM 1175 CD PRO A 76 -5.955 18.738 -19.920 1.00 71.25 C ATOM 0 HA PRO A 76 -8.167 16.780 -21.361 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -8.495 19.481 -21.880 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -9.019 18.714 -20.393 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -6.730 20.532 -20.835 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -7.517 20.104 -19.329 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -5.003 19.117 -20.292 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -5.846 18.602 -18.844 1.00 71.25 H new ATOM 1183 N GLY A 77 -7.441 16.562 -23.614 1.00 72.13 N ATOM 1184 CA GLY A 77 -7.114 16.432 -25.023 1.00 33.14 C ATOM 1185 C GLY A 77 -6.486 15.067 -25.317 1.00 34.12 C ATOM 1186 O GLY A 77 -6.377 14.667 -26.475 1.00 30.24 O ATOM 0 H GLY A 77 -7.974 15.784 -23.227 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -8.016 16.558 -25.622 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -6.424 17.224 -25.314 1.00 33.14 H new ATOM 1190 N THR A 78 -6.088 14.393 -24.248 1.00 72.54 N ATOM 1191 CA THR A 78 -5.475 13.083 -24.377 1.00 22.21 C ATOM 1192 C THR A 78 -6.517 12.044 -24.798 1.00 2.52 C ATOM 1193 O THR A 78 -7.710 12.340 -24.845 1.00 4.33 O ATOM 1194 CB THR A 78 -4.787 12.750 -23.051 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.370 11.396 -23.206 1.00 2.22 O ATOM 1196 CG2 THR A 78 -5.768 12.706 -21.877 1.00 64.23 C ATOM 0 H THR A 78 -6.178 14.730 -23.289 1.00 72.54 H new ATOM 0 HA THR A 78 -4.720 13.076 -25.163 1.00 22.21 H new ATOM 0 HB THR A 78 -4.012 13.489 -22.849 1.00 14.31 H new ATOM 0 HG1 THR A 78 -4.500 10.915 -22.362 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.228 12.466 -20.961 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.251 13.677 -21.770 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.524 11.943 -22.063 1.00 64.23 H new ATOM 1204 N LYS A 79 -6.028 10.848 -25.093 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.902 9.765 -25.509 1.00 42.52 C ATOM 1206 C LYS A 79 -6.975 8.718 -24.394 1.00 41.14 C ATOM 1207 O LYS A 79 -7.865 7.869 -24.393 1.00 0.42 O ATOM 1208 CB LYS A 79 -6.449 9.198 -26.856 1.00 10.55 C ATOM 1209 CG LYS A 79 -4.929 9.034 -26.899 1.00 62.22 C ATOM 1210 CD LYS A 79 -4.259 10.280 -27.480 1.00 44.22 C ATOM 1211 CE LYS A 79 -2.975 9.915 -28.228 1.00 74.45 C ATOM 1212 NZ LYS A 79 -3.232 8.825 -29.196 1.00 73.00 N1+ ATOM 0 H LYS A 79 -5.038 10.606 -25.052 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.915 10.133 -25.669 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -6.927 8.234 -27.028 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -6.770 9.861 -27.660 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -4.551 8.849 -25.893 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -4.671 8.163 -27.502 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -4.948 10.785 -28.158 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -4.030 10.981 -26.678 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -2.590 10.791 -28.751 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -2.209 9.605 -27.518 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -2.656 8.975 -30.049 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -2.982 7.912 -28.765 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -4.239 8.821 -29.455 1.00 73.00 H new ATOM 1225 N MET A 80 -6.028 8.815 -23.474 1.00 72.20 N ATOM 1226 CA MET A 80 -5.974 7.887 -22.356 1.00 50.41 C ATOM 1227 C MET A 80 -7.379 7.572 -21.836 1.00 72.11 C ATOM 1228 O MET A 80 -7.959 8.358 -21.089 1.00 14.12 O ATOM 1229 CB MET A 80 -5.137 8.495 -21.228 1.00 3.55 C ATOM 1230 CG MET A 80 -4.842 7.457 -20.144 1.00 30.15 C ATOM 1231 SD MET A 80 -3.294 7.836 -19.340 1.00 1.13 S ATOM 1232 CE MET A 80 -3.792 7.704 -17.631 1.00 62.42 C ATOM 0 H MET A 80 -5.292 9.521 -23.479 1.00 72.20 H new ATOM 0 HA MET A 80 -5.518 6.959 -22.700 1.00 50.41 H new ATOM 0 HB2 MET A 80 -4.201 8.880 -21.632 1.00 3.55 H new ATOM 0 HB3 MET A 80 -5.668 9.341 -20.792 1.00 3.55 H new ATOM 0 HG2 MET A 80 -5.649 7.446 -19.411 1.00 30.15 H new ATOM 0 HG3 MET A 80 -4.798 6.461 -20.585 1.00 30.15 H new ATOM 0 HE1 MET A 80 -2.911 7.557 -17.006 1.00 62.42 H new ATOM 0 HE2 MET A 80 -4.303 8.618 -17.329 1.00 62.42 H new ATOM 0 HE3 MET A 80 -4.467 6.856 -17.513 1.00 62.42 H new ATOM 1242 N ILE A 81 -7.884 6.421 -22.254 1.00 13.21 N ATOM 1243 CA ILE A 81 -9.210 5.993 -21.840 1.00 23.44 C ATOM 1244 C ILE A 81 -9.156 5.514 -20.388 1.00 45.24 C ATOM 1245 O ILE A 81 -9.118 4.313 -20.128 1.00 72.32 O ATOM 1246 CB ILE A 81 -9.762 4.948 -22.812 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -9.885 5.523 -24.224 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -11.089 4.378 -22.308 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -10.894 6.673 -24.261 1.00 54.13 C ATOM 0 H ILE A 81 -7.400 5.772 -22.874 1.00 13.21 H new ATOM 0 HA ILE A 81 -9.909 6.829 -21.875 1.00 23.44 H new ATOM 0 HB ILE A 81 -9.054 4.121 -22.862 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -8.911 5.878 -24.562 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -10.196 4.739 -24.914 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -11.460 3.638 -23.017 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -10.937 3.906 -21.337 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -11.817 5.183 -22.210 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -10.963 7.064 -25.276 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -11.872 6.309 -23.945 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -10.567 7.466 -23.588 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.155 6.478 -19.481 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.107 6.171 -18.061 1.00 45.32 C ATOM 1263 C PHE A 82 -9.745 7.290 -17.235 1.00 15.33 C ATOM 1264 O PHE A 82 -9.179 8.376 -17.113 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.630 6.050 -17.680 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.377 5.193 -16.438 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -7.873 3.928 -16.373 1.00 71.04 C ATOM 1268 CD2 PHE A 82 -6.654 5.694 -15.401 1.00 11.34 C ATOM 1269 CE1 PHE A 82 -7.638 3.132 -15.221 1.00 71.25 C ATOM 1270 CE2 PHE A 82 -6.419 4.898 -14.249 1.00 13.13 C ATOM 1271 CZ PHE A 82 -6.915 3.634 -14.183 1.00 22.42 C ATOM 0 H PHE A 82 -9.187 7.473 -19.701 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.656 5.251 -17.861 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -7.082 5.624 -18.521 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.226 7.048 -17.509 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -8.445 3.529 -17.197 1.00 71.04 H new ATOM 0 HD2 PHE A 82 -6.258 6.698 -15.454 1.00 11.34 H new ATOM 0 HE1 PHE A 82 -8.033 2.128 -15.168 1.00 71.25 H new ATOM 0 HE2 PHE A 82 -5.846 5.297 -13.425 1.00 13.13 H new ATOM 0 HZ PHE A 82 -6.735 3.028 -13.307 1.00 22.42 H new ATOM 1281 N VAL A 83 -10.913 6.987 -16.689 1.00 43.41 N ATOM 1282 CA VAL A 83 -11.633 7.954 -15.879 1.00 44.03 C ATOM 1283 C VAL A 83 -10.789 8.320 -14.657 1.00 4.21 C ATOM 1284 O VAL A 83 -11.055 9.318 -13.990 1.00 54.11 O ATOM 1285 CB VAL A 83 -13.013 7.403 -15.509 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -13.847 7.131 -16.762 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -12.887 6.145 -14.648 1.00 35.41 C ATOM 0 H VAL A 83 -11.379 6.085 -16.792 1.00 43.41 H new ATOM 0 HA VAL A 83 -11.804 8.871 -16.442 1.00 44.03 H new ATOM 0 HB VAL A 83 -13.531 8.160 -14.920 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -14.822 6.740 -16.472 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -13.979 8.058 -17.320 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -13.335 6.400 -17.388 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -13.881 5.774 -14.399 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -12.341 5.380 -15.200 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -12.349 6.384 -13.731 1.00 35.41 H new ATOM 1297 N GLY A 84 -9.787 7.491 -14.401 1.00 4.04 N ATOM 1298 CA GLY A 84 -8.901 7.714 -13.271 1.00 52.24 C ATOM 1299 C GLY A 84 -9.417 6.999 -12.020 1.00 70.24 C ATOM 1300 O GLY A 84 -10.624 6.838 -11.847 1.00 15.11 O ATOM 0 H GLY A 84 -9.569 6.664 -14.957 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -7.900 7.355 -13.513 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -8.818 8.783 -13.075 1.00 52.24 H new ATOM 1304 N ILE A 85 -8.477 6.591 -11.181 1.00 33.41 N ATOM 1305 CA ILE A 85 -8.821 5.897 -9.952 1.00 44.34 C ATOM 1306 C ILE A 85 -9.303 6.914 -8.915 1.00 34.42 C ATOM 1307 O ILE A 85 -8.501 7.466 -8.163 1.00 13.31 O ATOM 1308 CB ILE A 85 -7.646 5.041 -9.473 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -7.379 3.887 -10.442 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -7.876 4.547 -8.044 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -5.901 3.492 -10.429 1.00 62.43 C ATOM 0 H ILE A 85 -7.477 6.728 -11.328 1.00 33.41 H new ATOM 0 HA ILE A 85 -9.643 5.202 -10.124 1.00 44.34 H new ATOM 0 HB ILE A 85 -6.752 5.664 -9.459 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -7.991 3.028 -10.168 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -7.672 4.179 -11.450 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -7.027 3.941 -7.727 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -7.981 5.402 -7.376 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -8.784 3.945 -8.009 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -5.738 2.670 -11.126 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -5.293 4.346 -10.727 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -5.617 3.178 -9.425 1.00 62.43 H new ATOM 1323 N LYS A 86 -10.610 7.131 -8.910 1.00 65.04 N ATOM 1324 CA LYS A 86 -11.208 8.072 -7.978 1.00 4.54 C ATOM 1325 C LYS A 86 -10.531 7.932 -6.613 1.00 23.40 C ATOM 1326 O LYS A 86 -10.174 8.931 -5.988 1.00 42.24 O ATOM 1327 CB LYS A 86 -12.726 7.889 -7.932 1.00 51.42 C ATOM 1328 CG LYS A 86 -13.107 6.418 -8.115 1.00 2.32 C ATOM 1329 CD LYS A 86 -14.386 6.082 -7.346 1.00 43.02 C ATOM 1330 CE LYS A 86 -15.628 6.475 -8.148 1.00 63.30 C ATOM 1331 NZ LYS A 86 -16.850 5.938 -7.507 1.00 13.13 N1+ ATOM 0 H LYS A 86 -11.271 6.672 -9.536 1.00 65.04 H new ATOM 0 HA LYS A 86 -11.043 9.096 -8.313 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -13.111 8.252 -6.979 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -13.192 8.489 -8.714 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -13.249 6.205 -9.174 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -12.292 5.782 -7.768 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -14.413 5.015 -7.127 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -14.387 6.604 -6.389 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -15.694 7.561 -8.218 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -15.547 6.094 -9.166 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -17.684 6.214 -8.064 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -16.791 4.901 -7.462 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -16.934 6.322 -6.544 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.373 6.687 -6.191 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.743 6.404 -4.912 1.00 74.32 C ATOM 1346 C LYS A 87 -8.329 6.987 -4.904 1.00 52.11 C ATOM 1347 O LYS A 87 -7.540 6.725 -5.810 1.00 61.33 O ATOM 1348 CB LYS A 87 -9.792 4.904 -4.611 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.115 4.522 -3.944 1.00 3.32 C ATOM 1350 CD LYS A 87 -12.163 4.133 -4.989 1.00 34.24 C ATOM 1351 CE LYS A 87 -12.102 2.635 -5.295 1.00 64.11 C ATOM 1352 NZ LYS A 87 -13.296 2.215 -6.063 1.00 73.24 N1+ ATOM 0 H LYS A 87 -10.670 5.862 -6.712 1.00 14.22 H new ATOM 0 HA LYS A 87 -10.291 6.886 -4.103 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.670 4.340 -5.536 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -8.961 4.633 -3.960 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -10.954 3.690 -3.258 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.482 5.359 -3.350 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -13.157 4.394 -4.627 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -11.998 4.702 -5.904 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -11.199 2.410 -5.863 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -12.043 2.070 -4.365 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -13.240 1.196 -6.263 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -14.153 2.412 -5.508 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -13.335 2.742 -6.959 1.00 73.24 H new ATOM 1365 N LYS A 88 -8.052 7.769 -3.870 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.746 8.391 -3.732 1.00 50.44 C ATOM 1367 C LYS A 88 -5.792 7.416 -3.041 1.00 62.35 C ATOM 1368 O LYS A 88 -4.593 7.414 -3.318 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.869 9.741 -3.021 1.00 32.15 C ATOM 1370 CG LYS A 88 -5.491 10.355 -2.769 1.00 53.14 C ATOM 1371 CD LYS A 88 -5.577 11.498 -1.756 1.00 21.14 C ATOM 1372 CE LYS A 88 -5.848 12.831 -2.455 1.00 11.43 C ATOM 1373 NZ LYS A 88 -7.303 13.038 -2.631 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.709 7.986 -3.121 1.00 3.10 H new ATOM 0 HA LYS A 88 -6.322 8.610 -4.712 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -7.469 10.421 -3.625 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -7.392 9.611 -2.074 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.809 9.588 -2.401 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -5.077 10.726 -3.707 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -6.370 11.293 -1.037 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -4.645 11.561 -1.194 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -5.427 13.648 -1.869 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -5.352 12.847 -3.426 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -7.506 13.247 -3.629 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -7.813 12.177 -2.347 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -7.614 13.836 -2.041 1.00 32.04 H new ATOM 1386 N GLU A 89 -6.359 6.613 -2.153 1.00 24.00 N ATOM 1387 CA GLU A 89 -5.573 5.635 -1.419 1.00 53.30 C ATOM 1388 C GLU A 89 -5.391 4.366 -2.254 1.00 33.12 C ATOM 1389 O GLU A 89 -4.637 3.470 -1.874 1.00 21.33 O ATOM 1390 CB GLU A 89 -6.216 5.316 -0.069 1.00 23.22 C ATOM 1391 CG GLU A 89 -6.767 6.583 0.588 1.00 22.23 C ATOM 1392 CD GLU A 89 -8.289 6.655 0.449 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -9.014 5.991 1.206 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -8.715 7.437 -0.484 1.00 40.44 O1- ATOM 0 H GLU A 89 -7.353 6.619 -1.925 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.589 6.062 -1.223 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -7.021 4.594 -0.207 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -5.480 4.852 0.588 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -6.493 6.598 1.643 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -6.314 7.462 0.129 1.00 22.23 H new ATOM 1402 N GLU A 90 -6.096 4.327 -3.376 1.00 72.24 N ATOM 1403 CA GLU A 90 -6.022 3.182 -4.266 1.00 0.45 C ATOM 1404 C GLU A 90 -4.845 3.335 -5.231 1.00 42.01 C ATOM 1405 O GLU A 90 -3.862 2.601 -5.140 1.00 73.10 O ATOM 1406 CB GLU A 90 -7.336 2.995 -5.029 1.00 22.42 C ATOM 1407 CG GLU A 90 -7.148 2.056 -6.222 1.00 43.23 C ATOM 1408 CD GLU A 90 -6.838 0.632 -5.757 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -6.631 -0.262 -6.592 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -6.814 0.470 -4.478 1.00 12.21 O1- ATOM 0 H GLU A 90 -6.721 5.070 -3.688 1.00 72.24 H new ATOM 0 HA GLU A 90 -5.859 2.288 -3.664 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -8.095 2.591 -4.359 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -7.700 3.962 -5.376 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -8.050 2.054 -6.833 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -6.337 2.421 -6.852 1.00 43.23 H new ATOM 1418 N ARG A 91 -4.983 4.294 -6.136 1.00 31.04 N ATOM 1419 CA ARG A 91 -3.943 4.553 -7.117 1.00 55.13 C ATOM 1420 C ARG A 91 -2.567 4.545 -6.448 1.00 34.33 C ATOM 1421 O ARG A 91 -1.588 4.090 -7.038 1.00 24.42 O ATOM 1422 CB ARG A 91 -4.160 5.902 -7.806 1.00 21.11 C ATOM 1423 CG ARG A 91 -4.360 7.016 -6.777 1.00 71.31 C ATOM 1424 CD ARG A 91 -5.238 8.134 -7.344 1.00 2.23 C ATOM 1425 NE ARG A 91 -4.984 9.396 -6.616 1.00 24.12 N ATOM 1426 CZ ARG A 91 -5.882 10.398 -6.501 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -7.104 10.291 -7.066 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -5.548 11.483 -5.827 1.00 72.51 N1+ ATOM 0 H ARG A 91 -5.800 4.901 -6.210 1.00 31.04 H new ATOM 0 HA ARG A 91 -3.990 3.763 -7.866 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -3.302 6.134 -8.437 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -5.030 5.845 -8.460 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -4.821 6.607 -5.878 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -3.392 7.422 -6.483 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -5.029 8.269 -8.405 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -6.290 7.861 -7.258 1.00 2.23 H new ATOM 0 HE ARG A 91 -4.073 9.517 -6.173 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -7.354 9.449 -7.584 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -7.777 11.052 -6.975 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -4.623 11.555 -5.403 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -6.215 12.249 -5.731 1.00 72.51 H new ATOM 1441 N ALA A 92 -2.537 5.053 -5.225 1.00 44.03 N ATOM 1442 CA ALA A 92 -1.298 5.110 -4.468 1.00 4.24 C ATOM 1443 C ALA A 92 -0.578 3.763 -4.574 1.00 44.10 C ATOM 1444 O ALA A 92 0.623 3.716 -4.831 1.00 25.42 O ATOM 1445 CB ALA A 92 -1.601 5.496 -3.019 1.00 24.15 C ATOM 0 H ALA A 92 -3.351 5.429 -4.739 1.00 44.03 H new ATOM 0 HA ALA A 92 -0.634 5.872 -4.876 1.00 4.24 H new ATOM 0 HB1 ALA A 92 -0.671 5.539 -2.452 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -2.085 6.472 -2.996 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -2.263 4.752 -2.575 1.00 24.15 H new ATOM 1451 N ASP A 93 -1.344 2.701 -4.370 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.796 1.358 -4.440 1.00 41.32 C ATOM 1453 C ASP A 93 -0.418 1.040 -5.888 1.00 30.23 C ATOM 1454 O ASP A 93 0.644 0.478 -6.147 1.00 20.11 O ATOM 1455 CB ASP A 93 -1.819 0.320 -3.979 1.00 51.12 C ATOM 1456 CG ASP A 93 -2.354 0.525 -2.559 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -2.634 1.657 -2.139 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -2.483 -0.555 -1.864 1.00 61.21 O1- ATOM 0 H ASP A 93 -2.340 2.744 -4.156 1.00 13.32 H new ATOM 0 HA ASP A 93 0.077 1.317 -3.789 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -2.660 0.328 -4.673 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -1.364 -0.669 -4.041 1.00 51.12 H new ATOM 1464 N LEU A 94 -1.310 1.413 -6.793 1.00 1.20 N ATOM 1465 CA LEU A 94 -1.085 1.176 -8.209 1.00 74.05 C ATOM 1466 C LEU A 94 0.248 1.804 -8.622 1.00 42.32 C ATOM 1467 O LEU A 94 0.817 1.441 -9.650 1.00 60.31 O ATOM 1468 CB LEU A 94 -2.278 1.667 -9.032 1.00 54.11 C ATOM 1469 CG LEU A 94 -2.262 1.305 -10.519 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -1.568 2.391 -11.341 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -1.633 -0.073 -10.740 1.00 30.44 C ATOM 0 H LEU A 94 -2.191 1.878 -6.573 1.00 1.20 H new ATOM 0 HA LEU A 94 -1.009 0.107 -8.408 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -3.189 1.264 -8.590 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -2.333 2.752 -8.943 1.00 54.11 H new ATOM 0 HG LEU A 94 -3.293 1.249 -10.868 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -1.571 2.108 -12.394 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -2.098 3.335 -11.218 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -0.539 2.505 -10.999 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -1.634 -0.307 -11.805 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -0.608 -0.069 -10.370 1.00 30.44 H new ATOM 0 HD23 LEU A 94 -2.209 -0.826 -10.203 1.00 30.44 H new ATOM 1483 N ILE A 95 0.706 2.735 -7.799 1.00 14.42 N ATOM 1484 CA ILE A 95 1.961 3.417 -8.065 1.00 64.13 C ATOM 1485 C ILE A 95 3.112 2.618 -7.449 1.00 4.02 C ATOM 1486 O ILE A 95 4.237 2.662 -7.943 1.00 25.25 O ATOM 1487 CB ILE A 95 1.895 4.869 -7.586 1.00 34.32 C ATOM 1488 CG1 ILE A 95 0.862 5.663 -8.386 1.00 4.41 C ATOM 1489 CG2 ILE A 95 3.278 5.523 -7.625 1.00 33.12 C ATOM 1490 CD1 ILE A 95 0.885 7.142 -7.996 1.00 42.01 C ATOM 0 H ILE A 95 0.231 3.033 -6.947 1.00 14.42 H new ATOM 0 HA ILE A 95 2.146 3.468 -9.138 1.00 64.13 H new ATOM 0 HB ILE A 95 1.568 4.872 -6.546 1.00 34.32 H new ATOM 0 HG12 ILE A 95 1.066 5.561 -9.452 1.00 4.41 H new ATOM 0 HG13 ILE A 95 -0.132 5.253 -8.211 1.00 4.41 H new ATOM 0 HG21 ILE A 95 3.203 6.554 -7.280 1.00 33.12 H new ATOM 0 HG22 ILE A 95 3.959 4.972 -6.977 1.00 33.12 H new ATOM 0 HG23 ILE A 95 3.658 5.509 -8.646 1.00 33.12 H new ATOM 0 HD11 ILE A 95 0.141 7.684 -8.580 1.00 42.01 H new ATOM 0 HD12 ILE A 95 0.657 7.242 -6.935 1.00 42.01 H new ATOM 0 HD13 ILE A 95 1.874 7.555 -8.195 1.00 42.01 H new ATOM 1502 N ALA A 96 2.789 1.906 -6.379 1.00 33.14 N ATOM 1503 CA ALA A 96 3.781 1.098 -5.691 1.00 12.15 C ATOM 1504 C ALA A 96 4.427 0.133 -6.687 1.00 53.11 C ATOM 1505 O ALA A 96 5.633 0.196 -6.925 1.00 25.00 O ATOM 1506 CB ALA A 96 3.123 0.369 -4.518 1.00 44.52 C ATOM 0 H ALA A 96 1.854 1.872 -5.972 1.00 33.14 H new ATOM 0 HA ALA A 96 4.571 1.728 -5.282 1.00 12.15 H new ATOM 0 HB1 ALA A 96 3.868 -0.237 -4.002 1.00 44.52 H new ATOM 0 HB2 ALA A 96 2.705 1.099 -3.824 1.00 44.52 H new ATOM 0 HB3 ALA A 96 2.326 -0.275 -4.891 1.00 44.52 H new ATOM 1512 N TYR A 97 3.597 -0.738 -7.243 1.00 1.44 N ATOM 1513 CA TYR A 97 4.073 -1.714 -8.208 1.00 62.31 C ATOM 1514 C TYR A 97 5.084 -1.087 -9.170 1.00 21.40 C ATOM 1515 O TYR A 97 6.070 -1.722 -9.541 1.00 22.13 O ATOM 1516 CB TYR A 97 2.842 -2.158 -9.000 1.00 54.22 C ATOM 1517 CG TYR A 97 3.160 -2.699 -10.395 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.831 -3.897 -10.534 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.777 -1.989 -11.515 1.00 73.34 C ATOM 1520 CE1 TYR A 97 4.131 -4.407 -11.847 1.00 61.32 C ATOM 1521 CE2 TYR A 97 3.078 -2.498 -12.828 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.740 -3.681 -12.929 1.00 14.22 C ATOM 1523 OH TYR A 97 4.023 -4.162 -14.169 1.00 3.20 O ATOM 0 H TYR A 97 2.598 -0.788 -7.043 1.00 1.44 H new ATOM 0 HA TYR A 97 4.567 -2.544 -7.702 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.317 -2.928 -8.434 1.00 54.22 H new ATOM 0 HB3 TYR A 97 2.161 -1.313 -9.096 1.00 54.22 H new ATOM 0 HD1 TYR A 97 4.131 -4.452 -9.658 1.00 70.44 H new ATOM 0 HD2 TYR A 97 2.252 -1.052 -11.407 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.654 -5.344 -11.970 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.784 -1.952 -13.713 1.00 72.22 H new ATOM 0 HH TYR A 97 3.489 -3.682 -14.836 1.00 3.20 H new ATOM 1533 N LEU A 98 4.804 0.152 -9.547 1.00 55.30 N ATOM 1534 CA LEU A 98 5.677 0.872 -10.460 1.00 10.43 C ATOM 1535 C LEU A 98 7.028 1.111 -9.782 1.00 50.54 C ATOM 1536 O LEU A 98 8.076 0.883 -10.384 1.00 71.33 O ATOM 1537 CB LEU A 98 5.000 2.153 -10.950 1.00 25.13 C ATOM 1538 CG LEU A 98 3.693 1.966 -11.723 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.935 3.290 -11.848 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.948 1.322 -13.087 1.00 11.03 C ATOM 0 H LEU A 98 3.985 0.676 -9.237 1.00 55.30 H new ATOM 0 HA LEU A 98 5.868 0.278 -11.354 1.00 10.43 H new ATOM 0 HB2 LEU A 98 4.801 2.788 -10.087 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.702 2.691 -11.587 1.00 25.13 H new ATOM 0 HG LEU A 98 3.059 1.283 -11.158 1.00 4.11 H new ATOM 0 HD11 LEU A 98 2.010 3.129 -12.402 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.701 3.671 -10.854 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.553 4.015 -12.378 1.00 43.25 H new ATOM 0 HD21 LEU A 98 3.002 1.201 -13.615 1.00 11.03 H new ATOM 0 HD22 LEU A 98 4.611 1.959 -13.672 1.00 11.03 H new ATOM 0 HD23 LEU A 98 4.413 0.346 -12.947 1.00 11.03 H new ATOM 1552 N LYS A 99 6.960 1.568 -8.541 1.00 73.11 N ATOM 1553 CA LYS A 99 8.165 1.841 -7.777 1.00 1.31 C ATOM 1554 C LYS A 99 8.988 0.556 -7.655 1.00 71.25 C ATOM 1555 O LYS A 99 10.172 0.603 -7.326 1.00 53.02 O ATOM 1556 CB LYS A 99 7.812 2.475 -6.430 1.00 31.34 C ATOM 1557 CG LYS A 99 7.802 4.002 -6.528 1.00 15.41 C ATOM 1558 CD LYS A 99 6.411 4.519 -6.898 1.00 1.10 C ATOM 1559 CE LYS A 99 6.168 5.910 -6.307 1.00 13.50 C ATOM 1560 NZ LYS A 99 5.803 5.809 -4.876 1.00 12.44 N1+ ATOM 0 H LYS A 99 6.089 1.756 -8.045 1.00 73.11 H new ATOM 0 HA LYS A 99 8.788 2.571 -8.294 1.00 1.31 H new ATOM 0 HB2 LYS A 99 6.834 2.122 -6.103 1.00 31.34 H new ATOM 0 HB3 LYS A 99 8.533 2.160 -5.676 1.00 31.34 H new ATOM 0 HG2 LYS A 99 8.113 4.433 -5.576 1.00 15.41 H new ATOM 0 HG3 LYS A 99 8.525 4.327 -7.276 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.310 4.558 -7.983 1.00 1.10 H new ATOM 0 HD3 LYS A 99 5.653 3.827 -6.532 1.00 1.10 H new ATOM 0 HE2 LYS A 99 7.064 6.520 -6.417 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.372 6.411 -6.857 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 4.811 6.094 -4.750 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 5.924 4.827 -4.555 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 6.417 6.434 -4.316 1.00 12.44 H new ATOM 1573 N LYS A 100 8.328 -0.559 -7.928 1.00 63.15 N ATOM 1574 CA LYS A 100 8.984 -1.854 -7.852 1.00 72.41 C ATOM 1575 C LYS A 100 9.233 -2.377 -9.268 1.00 64.54 C ATOM 1576 O LYS A 100 10.065 -3.261 -9.471 1.00 30.00 O ATOM 1577 CB LYS A 100 8.177 -2.814 -6.975 1.00 4.54 C ATOM 1578 CG LYS A 100 8.035 -2.267 -5.552 1.00 42.24 C ATOM 1579 CD LYS A 100 9.405 -2.014 -4.923 1.00 15.32 C ATOM 1580 CE LYS A 100 9.341 -2.141 -3.400 1.00 64.41 C ATOM 1581 NZ LYS A 100 8.607 -0.997 -2.815 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.346 -0.593 -8.202 1.00 63.15 H new ATOM 0 HA LYS A 100 9.957 -1.761 -7.369 1.00 72.41 H new ATOM 0 HB2 LYS A 100 7.189 -2.967 -7.410 1.00 4.54 H new ATOM 0 HB3 LYS A 100 8.668 -3.787 -6.947 1.00 4.54 H new ATOM 0 HG2 LYS A 100 7.463 -1.340 -5.571 1.00 42.24 H new ATOM 0 HG3 LYS A 100 7.475 -2.975 -4.941 1.00 42.24 H new ATOM 0 HD2 LYS A 100 10.129 -2.726 -5.321 1.00 15.32 H new ATOM 0 HD3 LYS A 100 9.755 -1.018 -5.194 1.00 15.32 H new ATOM 0 HE2 LYS A 100 8.848 -3.074 -3.127 1.00 64.41 H new ATOM 0 HE3 LYS A 100 10.350 -2.181 -2.990 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 8.573 -1.099 -1.781 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 9.093 -0.111 -3.060 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 7.638 -0.976 -3.193 1.00 13.11 H new ATOM 1594 N ALA A 101 8.497 -1.809 -10.212 1.00 71.41 N ATOM 1595 CA ALA A 101 8.627 -2.208 -11.604 1.00 62.32 C ATOM 1596 C ALA A 101 9.627 -1.283 -12.303 1.00 15.30 C ATOM 1597 O ALA A 101 10.766 -1.671 -12.552 1.00 73.54 O ATOM 1598 CB ALA A 101 7.250 -2.190 -12.271 1.00 63.13 C ATOM 0 H ALA A 101 7.809 -1.076 -10.041 1.00 71.41 H new ATOM 0 HA ALA A 101 9.011 -3.225 -11.678 1.00 62.32 H new ATOM 0 HB1 ALA A 101 7.347 -2.489 -13.315 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.587 -2.884 -11.755 1.00 63.13 H new ATOM 0 HB3 ALA A 101 6.834 -1.184 -12.219 1.00 63.13 H new ATOM 1604 N THR A 102 9.162 -0.078 -12.600 1.00 2.02 N ATOM 1605 CA THR A 102 10.000 0.904 -13.264 1.00 71.34 C ATOM 1606 C THR A 102 11.145 1.338 -12.347 1.00 12.43 C ATOM 1607 O THR A 102 12.262 1.568 -12.806 1.00 41.24 O ATOM 1608 CB THR A 102 9.107 2.063 -13.712 1.00 15.35 C ATOM 1609 OG1 THR A 102 10.018 3.130 -13.956 1.00 54.52 O ATOM 1610 CG2 THR A 102 8.216 2.585 -12.582 1.00 62.44 C ATOM 0 H THR A 102 8.215 0.240 -12.393 1.00 2.02 H new ATOM 0 HA THR A 102 10.477 0.482 -14.148 1.00 71.34 H new ATOM 0 HB THR A 102 8.485 1.740 -14.546 1.00 15.35 H new ATOM 0 HG1 THR A 102 9.523 3.922 -14.253 1.00 54.52 H new ATOM 0 HG21 THR A 102 7.603 3.406 -12.952 1.00 62.44 H new ATOM 0 HG22 THR A 102 7.571 1.782 -12.227 1.00 62.44 H new ATOM 0 HG23 THR A 102 8.840 2.939 -11.761 1.00 62.44 H new ATOM 1618 N ASN A 103 10.826 1.437 -11.064 1.00 4.21 N ATOM 1619 CA ASN A 103 11.813 1.839 -10.077 1.00 22.31 C ATOM 1620 C ASN A 103 12.172 0.637 -9.201 1.00 72.30 C ATOM 1621 O ASN A 103 12.470 0.793 -8.019 1.00 23.40 O ATOM 1622 CB ASN A 103 11.265 2.940 -9.166 1.00 0.14 C ATOM 1623 CG ASN A 103 12.388 3.855 -8.673 1.00 54.24 C ATOM 1624 OD1 ASN A 103 13.557 3.506 -8.686 1.00 3.22 O ATOM 1625 ND2 ASN A 103 11.970 5.040 -8.240 1.00 60.01 N ATOM 0 H ASN A 103 9.898 1.246 -10.686 1.00 4.21 H new ATOM 0 HA ASN A 103 12.688 2.213 -10.609 1.00 22.31 H new ATOM 0 HB2 ASN A 103 10.523 3.528 -9.706 1.00 0.14 H new ATOM 0 HB3 ASN A 103 10.756 2.491 -8.313 1.00 0.14 H new ATOM 0 HD21 ASN A 103 12.643 5.722 -7.891 1.00 60.01 H new ATOM 0 HD22 ASN A 103 10.976 5.268 -8.257 1.00 60.01 H new ATOM 1632 N GLU A 104 12.132 -0.535 -9.817 1.00 33.11 N ATOM 1633 CA GLU A 104 12.450 -1.763 -9.109 1.00 43.24 C ATOM 1634 C GLU A 104 13.671 -1.558 -8.210 1.00 2.51 C ATOM 1635 O GLU A 104 13.749 -2.129 -7.123 1.00 22.34 O ATOM 1636 CB GLU A 104 12.679 -2.917 -10.087 1.00 32.13 C ATOM 1637 CG GLU A 104 12.757 -4.255 -9.349 1.00 20.34 C ATOM 1638 CD GLU A 104 13.656 -5.243 -10.097 1.00 3.30 C ATOM 1639 OE1 GLU A 104 13.202 -6.334 -10.472 1.00 3.03 O ATOM 1640 OE2 GLU A 104 14.868 -4.841 -10.286 1.00 64.02 O1- ATOM 0 H GLU A 104 11.884 -0.660 -10.798 1.00 33.11 H new ATOM 0 HA GLU A 104 11.599 -2.026 -8.480 1.00 43.24 H new ATOM 0 HB2 GLU A 104 11.869 -2.947 -10.816 1.00 32.13 H new ATOM 0 HB3 GLU A 104 13.602 -2.750 -10.642 1.00 32.13 H new ATOM 0 HG2 GLU A 104 13.143 -4.097 -8.342 1.00 20.34 H new ATOM 0 HG3 GLU A 104 11.757 -4.675 -9.244 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.462 6.479 -19.648 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.111 9.343 -21.038 1.00 72.53 C HETATM 1651 CHB HEC A 500 0.385 6.982 -16.804 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.375 4.138 -18.182 1.00 71.13 C HETATM 1653 CHD HEC A 500 -2.915 5.767 -22.746 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.165 7.942 -19.009 1.00 31.31 N HETATM 1655 C1A HEC A 500 0.225 9.006 -19.746 1.00 11.23 C HETATM 1656 C2A HEC A 500 1.186 9.745 -18.988 1.00 11.44 C HETATM 1657 C3A HEC A 500 1.359 9.092 -17.791 1.00 60.30 C HETATM 1658 C4A HEC A 500 0.504 7.925 -17.823 1.00 22.22 C HETATM 1659 CMA HEC A 500 2.226 9.557 -16.649 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.965 10.914 -19.519 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.882 10.565 -20.693 1.00 51.34 C HETATM 1662 CGA HEC A 500 3.935 11.647 -20.875 1.00 30.41 C HETATM 1663 O1A HEC A 500 3.699 12.547 -21.705 1.00 2.34 O HETATM 1664 O2A HEC A 500 4.928 11.596 -20.113 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.431 5.641 -17.854 1.00 12.31 N HETATM 1666 C1B HEC A 500 -0.570 5.960 -16.845 1.00 45.44 C HETATM 1667 C2B HEC A 500 -0.829 5.038 -15.768 1.00 54.04 C HETATM 1668 C3B HEC A 500 -1.975 4.341 -16.094 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.320 4.700 -17.450 1.00 43.12 C HETATM 1670 CMB HEC A 500 0.018 4.873 -14.535 1.00 63.04 C HETATM 1671 CAB HEC A 500 -2.713 3.331 -15.240 1.00 62.05 C HETATM 1672 CBB HEC A 500 -2.802 3.669 -13.749 1.00 3.42 C HETATM 1673 NC HEC A 500 -2.875 5.144 -20.355 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.520 4.273 -19.558 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.351 3.437 -20.399 1.00 32.31 C HETATM 1676 C3C HEC A 500 -4.104 3.806 -21.704 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.262 4.982 -21.649 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.152 2.236 -19.954 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.531 3.077 -22.972 1.00 60.14 C HETATM 1680 CBC HEC A 500 -6.047 3.021 -23.188 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.483 7.383 -21.555 1.00 1.32 N HETATM 1682 C1D HEC A 500 -2.116 6.898 -22.654 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.843 7.804 -23.747 1.00 41.41 C HETATM 1684 C3D HEC A 500 -1.099 8.839 -23.240 1.00 64.12 C HETATM 1685 C4D HEC A 500 -0.859 8.543 -21.858 1.00 4.05 C HETATM 1686 CMD HEC A 500 -2.312 7.678 -25.173 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.729 10.112 -23.962 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.872 11.124 -23.912 1.00 42.42 C HETATM 1689 CGD HEC A 500 -1.479 12.462 -24.503 1.00 43.31 C HETATM 1690 O1D HEC A 500 -0.790 12.462 -25.542 1.00 34.31 O HETATM 1691 O2D HEC A 500 -1.842 13.487 -23.896 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.935 6.748 -25.599 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -3.402 7.673 -25.199 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.939 8.521 -25.755 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -4.482 1.488 -19.531 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -5.877 2.541 -19.200 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -5.676 1.811 -20.810 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 1.026 4.576 -14.823 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 0.059 5.818 -13.993 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -0.417 4.106 -13.895 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 3.259 9.640 -16.987 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.879 10.530 -16.301 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 2.168 8.838 -15.832 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -2.730 10.727 -24.455 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -2.186 11.264 -22.878 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.515 2.504 -22.351 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -6.443 4.034 -23.255 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -6.263 2.485 -24.112 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -1.798 3.748 -13.333 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -3.323 4.618 -13.622 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -3.349 2.882 -13.230 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 3.364 9.604 -20.514 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 2.294 10.462 -21.605 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.164 10.544 -23.510 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 -0.483 9.887 -25.000 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 1.268 11.690 -19.834 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 2.567 11.334 -18.713 1.00 41.22 H new HETATM 0 HHD HEC A 500 -3.290 5.478 -23.728 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.125 3.562 -17.641 1.00 71.13 H new HETATM 0 HHB HEC A 500 1.057 7.042 -15.948 1.00 20.13 H new HETATM 0 HHA HEC A 500 0.238 10.299 -21.429 1.00 72.53 H new HETATM 0 H2A HEC A 500 5.745 11.497 -20.646 1.00 70.54 H new