USER MOD reduce.3.24.130724 H: found=0, std=0, add=876, rem=0, adj=33 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 48 TYR OH : rot 180:sc= 0.825 USER MOD Set 1.2: A 500 HEC O2A : rot 93:sc= 1.36 USER MOD Set 2.1: A 19 THR OG1 : rot 47:sc= 0.0299 USER MOD Set 2.2: A 31 ASN : amide:sc= -4.23! C(o=-4.2!,f=-14!) USER MOD Single : A 1 GLY N :NH3+ 157:sc= 0.426 (180deg=0.205) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -130:sc= -1.25 (180deg=-3.99!) USER MOD Single : A 12 MET CE :methyl 139:sc= -0.577 (180deg=-4.8!) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -63:sc= 1.16 USER MOD Single : A 16 GLN : amide:sc= -4.16! C(o=-4.2!,f=-9.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= -0.0529 (180deg=-0.591) USER MOD Single : A 26 HIS : no HE2:sc= -2.48 K(o=-2.5,f=-4.8!) USER MOD Single : A 27 LYS NZ :NH3+ -129:sc= -2.97! (180deg=-7.33!) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.00501 USER MOD Single : A 33 HIS :FLIP no HD1:sc= -7.1! C(o=-7.7!,f=-7.1!) USER MOD Single : A 39 LYS NZ :NH3+ -130:sc= -0.934 (180deg=-3.08!) USER MOD Single : A 40 THR OG1 : rot 140:sc= -1.08 USER MOD Single : A 42 GLN : amide:sc= -0.125 K(o=-0.12,f=-0.71) USER MOD Single : A 46 TYR OH : rot 15:sc= -0.167 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 130:sc= -5.45! USER MOD Single : A 52 ASN : amide:sc= -11.7! C(o=-12!,f=-18!) USER MOD Single : A 53 LYS NZ :NH3+ -140:sc= 0 (180deg=-1.05) USER MOD Single : A 54 ASN : amide:sc= -1.35 K(o=-1.3,f=-3.1!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot -96:sc= -2.84 USER MOD Single : A 65 MET CE :methyl 152:sc= -5.06! (180deg=-7.15!) USER MOD Single : A 67 TYR OH : rot -116:sc= 1.12 USER MOD Single : A 70 ASN : amide:sc= -3.77 K(o=-3.8,f=-4.7!) USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.062) USER MOD Single : A 74 TYR OH : rot 130:sc= -0.653 USER MOD Single : A 78 THR OG1 : rot -169:sc= -1.28 USER MOD Single : A 79 LYS NZ :NH3+ 175:sc= -1.8 (180deg=-2.04!) USER MOD Single : A 80 MET CE :methyl 168:sc= -3.21 (180deg=-4.07) USER MOD Single : A 86 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00749) USER MOD Single : A 87 LYS NZ :NH3+ 167:sc=-0.00145 (180deg=-0.111) USER MOD Single : A 88 LYS NZ :NH3+ -145:sc= -0.129 (180deg=-1.38!) USER MOD Single : A 97 TYR OH : rot 180:sc= 0 USER MOD Single : A 99 LYS NZ :NH3+ -113:sc= -1.47 (180deg=-4.04!) USER MOD Single : A 100 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 102 THR OG1 : rot 9:sc= -0.681! USER MOD Single : A 103 ASN :FLIP amide:sc= 0.838 F(o=-0.0057,f=0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.198 0.987 0.063 1.00 73.12 N ATOM 2 CA GLY A 1 1.966 0.861 -1.164 1.00 23.12 C ATOM 3 C GLY A 1 2.081 -0.603 -1.591 1.00 15.10 C ATOM 4 O GLY A 1 3.172 -1.080 -1.897 1.00 23.01 O ATOM 0 H1 GLY A 1 1.447 1.878 0.538 1.00 73.12 H new ATOM 0 H2 GLY A 1 0.183 0.986 -0.161 1.00 73.12 H new ATOM 0 H3 GLY A 1 1.414 0.187 0.692 1.00 73.12 H new ATOM 0 HA2 GLY A 1 1.489 1.438 -1.956 1.00 23.12 H new ATOM 0 HA3 GLY A 1 2.962 1.280 -1.019 1.00 23.12 H new ATOM 8 N ASP A 2 0.940 -1.277 -1.598 1.00 31.34 N ATOM 9 CA ASP A 2 0.898 -2.677 -1.981 1.00 62.51 C ATOM 10 C ASP A 2 1.332 -2.813 -3.442 1.00 14.32 C ATOM 11 O ASP A 2 0.688 -2.268 -4.338 1.00 25.10 O ATOM 12 CB ASP A 2 -0.518 -3.242 -1.853 1.00 74.02 C ATOM 13 CG ASP A 2 -1.109 -3.192 -0.443 1.00 73.22 C ATOM 14 OD1 ASP A 2 -0.382 -3.039 0.548 1.00 54.32 O ATOM 15 OD2 ASP A 2 -2.391 -3.320 -0.386 1.00 63.02 O1- ATOM 0 H ASP A 2 0.036 -0.878 -1.344 1.00 31.34 H new ATOM 0 HA ASP A 2 1.566 -3.228 -1.319 1.00 62.51 H new ATOM 0 HB2 ASP A 2 -1.175 -2.691 -2.526 1.00 74.02 H new ATOM 0 HB3 ASP A 2 -0.512 -4.278 -2.191 1.00 74.02 H new ATOM 21 N VAL A 3 2.420 -3.544 -3.639 1.00 32.11 N ATOM 22 CA VAL A 3 2.946 -3.759 -4.975 1.00 21.23 C ATOM 23 C VAL A 3 2.205 -4.927 -5.629 1.00 32.03 C ATOM 24 O VAL A 3 1.775 -4.829 -6.778 1.00 72.34 O ATOM 25 CB VAL A 3 4.460 -3.971 -4.913 1.00 43.02 C ATOM 26 CG1 VAL A 3 4.967 -4.678 -6.172 1.00 11.15 C ATOM 27 CG2 VAL A 3 5.191 -2.645 -4.697 1.00 25.11 C ATOM 0 H VAL A 3 2.951 -3.995 -2.894 1.00 32.11 H new ATOM 0 HA VAL A 3 2.779 -2.880 -5.597 1.00 21.23 H new ATOM 0 HB VAL A 3 4.673 -4.614 -4.059 1.00 43.02 H new ATOM 0 HG11 VAL A 3 6.046 -4.816 -6.102 1.00 11.15 H new ATOM 0 HG12 VAL A 3 4.482 -5.650 -6.264 1.00 11.15 H new ATOM 0 HG13 VAL A 3 4.735 -4.072 -7.048 1.00 11.15 H new ATOM 0 HG21 VAL A 3 6.265 -2.824 -4.657 1.00 25.11 H new ATOM 0 HG22 VAL A 3 4.967 -1.967 -5.521 1.00 25.11 H new ATOM 0 HG23 VAL A 3 4.863 -2.197 -3.759 1.00 25.11 H new ATOM 37 N GLU A 4 2.078 -6.005 -4.869 1.00 73.22 N ATOM 38 CA GLU A 4 1.396 -7.190 -5.361 1.00 63.21 C ATOM 39 C GLU A 4 0.028 -6.816 -5.935 1.00 2.11 C ATOM 40 O GLU A 4 -0.252 -7.079 -7.103 1.00 24.52 O ATOM 41 CB GLU A 4 1.258 -8.241 -4.257 1.00 11.11 C ATOM 42 CG GLU A 4 2.619 -8.843 -3.901 1.00 4.20 C ATOM 43 CD GLU A 4 2.581 -9.506 -2.522 1.00 44.00 C ATOM 44 OE1 GLU A 4 1.846 -10.485 -2.325 1.00 12.45 O ATOM 45 OE2 GLU A 4 3.352 -8.969 -1.638 1.00 23.24 O1- ATOM 0 H GLU A 4 2.436 -6.083 -3.917 1.00 73.22 H new ATOM 0 HA GLU A 4 1.997 -7.625 -6.160 1.00 63.21 H new ATOM 0 HB2 GLU A 4 0.814 -7.787 -3.371 1.00 11.11 H new ATOM 0 HB3 GLU A 4 0.581 -9.030 -4.584 1.00 11.11 H new ATOM 0 HG2 GLU A 4 2.904 -9.578 -4.654 1.00 4.20 H new ATOM 0 HG3 GLU A 4 3.380 -8.063 -3.913 1.00 4.20 H new ATOM 53 N LYS A 5 -0.788 -6.208 -5.086 1.00 75.34 N ATOM 54 CA LYS A 5 -2.120 -5.794 -5.495 1.00 44.05 C ATOM 55 C LYS A 5 -2.006 -4.740 -6.597 1.00 71.23 C ATOM 56 O LYS A 5 -2.509 -4.936 -7.703 1.00 12.12 O ATOM 57 CB LYS A 5 -2.933 -5.334 -4.283 1.00 52.33 C ATOM 58 CG LYS A 5 -3.241 -6.507 -3.351 1.00 25.44 C ATOM 59 CD LYS A 5 -4.534 -7.211 -3.764 1.00 53.34 C ATOM 60 CE LYS A 5 -5.199 -7.885 -2.562 1.00 54.44 C ATOM 61 NZ LYS A 5 -5.954 -6.893 -1.764 1.00 55.34 N1+ ATOM 0 H LYS A 5 -0.553 -5.992 -4.117 1.00 75.34 H new ATOM 0 HA LYS A 5 -2.669 -6.636 -5.916 1.00 44.05 H new ATOM 0 HB2 LYS A 5 -2.380 -4.569 -3.739 1.00 52.33 H new ATOM 0 HB3 LYS A 5 -3.864 -4.877 -4.618 1.00 52.33 H new ATOM 0 HG2 LYS A 5 -2.414 -7.217 -3.369 1.00 25.44 H new ATOM 0 HG3 LYS A 5 -3.330 -6.148 -2.326 1.00 25.44 H new ATOM 0 HD2 LYS A 5 -5.220 -6.489 -4.206 1.00 53.34 H new ATOM 0 HD3 LYS A 5 -4.318 -7.956 -4.530 1.00 53.34 H new ATOM 0 HE2 LYS A 5 -5.871 -8.672 -2.905 1.00 54.44 H new ATOM 0 HE3 LYS A 5 -4.442 -8.361 -1.939 1.00 54.44 H new ATOM 0 HZ1 LYS A 5 -6.399 -7.367 -0.952 1.00 55.34 H new ATOM 0 HZ2 LYS A 5 -5.305 -6.156 -1.422 1.00 55.34 H new ATOM 0 HZ3 LYS A 5 -6.689 -6.458 -2.357 1.00 55.34 H new ATOM 74 N GLY A 6 -1.343 -3.644 -6.258 1.00 50.24 N ATOM 75 CA GLY A 6 -1.158 -2.558 -7.205 1.00 73.13 C ATOM 76 C GLY A 6 -0.593 -3.075 -8.529 1.00 54.42 C ATOM 77 O GLY A 6 -0.719 -2.418 -9.560 1.00 0.33 O ATOM 0 H GLY A 6 -0.927 -3.485 -5.340 1.00 50.24 H new ATOM 0 HA2 GLY A 6 -2.111 -2.059 -7.382 1.00 73.13 H new ATOM 0 HA3 GLY A 6 -0.482 -1.814 -6.783 1.00 73.13 H new ATOM 81 N LYS A 7 0.016 -4.250 -8.457 1.00 72.11 N ATOM 82 CA LYS A 7 0.600 -4.863 -9.637 1.00 33.13 C ATOM 83 C LYS A 7 -0.505 -5.524 -10.464 1.00 72.23 C ATOM 84 O LYS A 7 -0.773 -5.110 -11.591 1.00 11.22 O ATOM 85 CB LYS A 7 1.727 -5.821 -9.243 1.00 21.32 C ATOM 86 CG LYS A 7 2.238 -6.598 -10.457 1.00 61.52 C ATOM 87 CD LYS A 7 3.602 -7.228 -10.171 1.00 32.11 C ATOM 88 CE LYS A 7 4.305 -7.628 -11.470 1.00 14.32 C ATOM 89 NZ LYS A 7 5.766 -7.727 -11.260 1.00 44.20 N1+ ATOM 0 H LYS A 7 0.117 -4.793 -7.600 1.00 72.11 H new ATOM 0 HA LYS A 7 1.063 -4.105 -10.269 1.00 33.13 H new ATOM 0 HB2 LYS A 7 2.547 -5.259 -8.796 1.00 21.32 H new ATOM 0 HB3 LYS A 7 1.368 -6.518 -8.486 1.00 21.32 H new ATOM 0 HG2 LYS A 7 1.523 -7.376 -10.722 1.00 61.52 H new ATOM 0 HG3 LYS A 7 2.315 -5.930 -11.315 1.00 61.52 H new ATOM 0 HD2 LYS A 7 4.224 -6.523 -9.619 1.00 32.11 H new ATOM 0 HD3 LYS A 7 3.475 -8.105 -9.537 1.00 32.11 H new ATOM 0 HE2 LYS A 7 3.917 -8.584 -11.821 1.00 14.32 H new ATOM 0 HE3 LYS A 7 4.092 -6.893 -12.247 1.00 14.32 H new ATOM 0 HZ1 LYS A 7 6.227 -7.999 -12.151 1.00 44.20 H new ATOM 0 HZ2 LYS A 7 6.135 -6.807 -10.946 1.00 44.20 H new ATOM 0 HZ3 LYS A 7 5.965 -8.445 -10.534 1.00 44.20 H new ATOM 102 N LYS A 8 -1.117 -6.538 -9.871 1.00 14.31 N ATOM 103 CA LYS A 8 -2.188 -7.260 -10.539 1.00 71.23 C ATOM 104 C LYS A 8 -3.083 -6.264 -11.281 1.00 33.24 C ATOM 105 O LYS A 8 -3.558 -6.550 -12.378 1.00 33.30 O ATOM 106 CB LYS A 8 -2.943 -8.141 -9.542 1.00 4.10 C ATOM 107 CG LYS A 8 -4.094 -8.882 -10.227 1.00 33.13 C ATOM 108 CD LYS A 8 -4.749 -9.880 -9.270 1.00 22.11 C ATOM 109 CE LYS A 8 -5.490 -9.156 -8.145 1.00 14.34 C ATOM 110 NZ LYS A 8 -4.550 -8.778 -7.065 1.00 11.43 N1+ ATOM 0 H LYS A 8 -0.892 -6.877 -8.936 1.00 14.31 H new ATOM 0 HA LYS A 8 -1.781 -7.941 -11.286 1.00 71.23 H new ATOM 0 HB2 LYS A 8 -2.257 -8.861 -9.095 1.00 4.10 H new ATOM 0 HB3 LYS A 8 -3.333 -7.526 -8.731 1.00 4.10 H new ATOM 0 HG2 LYS A 8 -4.837 -8.165 -10.575 1.00 33.13 H new ATOM 0 HG3 LYS A 8 -3.721 -9.407 -11.107 1.00 33.13 H new ATOM 0 HD2 LYS A 8 -5.445 -10.513 -9.820 1.00 22.11 H new ATOM 0 HD3 LYS A 8 -3.988 -10.536 -8.846 1.00 22.11 H new ATOM 0 HE2 LYS A 8 -5.979 -8.265 -8.538 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -6.274 -9.799 -7.745 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -4.931 -9.089 -6.149 1.00 11.43 H new ATOM 0 HZ2 LYS A 8 -3.630 -9.234 -7.230 1.00 11.43 H new ATOM 0 HZ3 LYS A 8 -4.428 -7.745 -7.057 1.00 11.43 H new ATOM 123 N ILE A 9 -3.284 -5.116 -10.651 1.00 15.44 N ATOM 124 CA ILE A 9 -4.114 -4.077 -11.237 1.00 60.11 C ATOM 125 C ILE A 9 -3.493 -3.621 -12.560 1.00 15.22 C ATOM 126 O ILE A 9 -4.122 -3.721 -13.612 1.00 74.43 O ATOM 127 CB ILE A 9 -4.335 -2.940 -10.237 1.00 1.54 C ATOM 128 CG1 ILE A 9 -4.874 -3.476 -8.909 1.00 64.24 C ATOM 129 CG2 ILE A 9 -5.239 -1.858 -10.829 1.00 30.43 C ATOM 130 CD1 ILE A 9 -4.442 -2.585 -7.744 1.00 25.42 C ATOM 0 H ILE A 9 -2.887 -4.882 -9.741 1.00 15.44 H new ATOM 0 HA ILE A 9 -5.106 -4.465 -11.467 1.00 60.11 H new ATOM 0 HB ILE A 9 -3.372 -2.475 -10.029 1.00 1.54 H new ATOM 0 HG12 ILE A 9 -5.962 -3.528 -8.948 1.00 64.24 H new ATOM 0 HG13 ILE A 9 -4.512 -4.492 -8.749 1.00 64.24 H new ATOM 0 HG21 ILE A 9 -5.380 -1.062 -10.098 1.00 30.43 H new ATOM 0 HG22 ILE A 9 -4.776 -1.449 -11.727 1.00 30.43 H new ATOM 0 HG23 ILE A 9 -6.206 -2.291 -11.084 1.00 30.43 H new ATOM 0 HD11 ILE A 9 -4.838 -2.988 -6.812 1.00 25.42 H new ATOM 0 HD12 ILE A 9 -3.354 -2.555 -7.693 1.00 25.42 H new ATOM 0 HD13 ILE A 9 -4.826 -1.576 -7.896 1.00 25.42 H new ATOM 142 N PHE A 10 -2.266 -3.130 -12.462 1.00 13.32 N ATOM 143 CA PHE A 10 -1.554 -2.658 -13.638 1.00 72.43 C ATOM 144 C PHE A 10 -1.412 -3.771 -14.677 1.00 75.11 C ATOM 145 O PHE A 10 -1.285 -3.500 -15.870 1.00 2.34 O ATOM 146 CB PHE A 10 -0.160 -2.229 -13.173 1.00 70.22 C ATOM 147 CG PHE A 10 0.396 -1.013 -13.916 1.00 44.23 C ATOM 148 CD1 PHE A 10 1.048 -1.177 -15.098 1.00 11.20 C ATOM 149 CD2 PHE A 10 0.239 0.233 -13.393 1.00 42.21 C ATOM 150 CE1 PHE A 10 1.564 -0.048 -15.787 1.00 43.23 C ATOM 151 CE2 PHE A 10 0.755 1.363 -14.083 1.00 53.34 C ATOM 152 CZ PHE A 10 1.407 1.198 -15.265 1.00 42.41 C ATOM 0 H PHE A 10 -1.747 -3.049 -11.588 1.00 13.32 H new ATOM 0 HA PHE A 10 -2.101 -1.836 -14.099 1.00 72.43 H new ATOM 0 HB2 PHE A 10 -0.197 -2.005 -12.107 1.00 70.22 H new ATOM 0 HB3 PHE A 10 0.528 -3.065 -13.300 1.00 70.22 H new ATOM 0 HD1 PHE A 10 1.173 -2.166 -15.513 1.00 11.20 H new ATOM 0 HD2 PHE A 10 -0.278 0.363 -12.454 1.00 42.21 H new ATOM 0 HE1 PHE A 10 2.081 -0.179 -16.726 1.00 43.23 H new ATOM 0 HE2 PHE A 10 0.629 2.353 -13.669 1.00 53.34 H new ATOM 0 HZ PHE A 10 1.800 2.057 -15.789 1.00 42.41 H new ATOM 162 N ILE A 11 -1.438 -5.001 -14.186 1.00 62.12 N ATOM 163 CA ILE A 11 -1.314 -6.158 -15.057 1.00 45.21 C ATOM 164 C ILE A 11 -2.526 -6.220 -15.991 1.00 24.11 C ATOM 165 O ILE A 11 -2.419 -6.693 -17.121 1.00 4.32 O ATOM 166 CB ILE A 11 -1.106 -7.430 -14.234 1.00 64.23 C ATOM 167 CG1 ILE A 11 0.256 -7.416 -13.537 1.00 24.22 C ATOM 168 CG2 ILE A 11 -1.296 -8.679 -15.096 1.00 33.21 C ATOM 169 CD1 ILE A 11 0.661 -8.823 -13.095 1.00 43.25 C ATOM 0 H ILE A 11 -1.543 -5.222 -13.196 1.00 62.12 H new ATOM 0 HA ILE A 11 -0.429 -6.067 -15.687 1.00 45.21 H new ATOM 0 HB ILE A 11 -1.867 -7.459 -13.454 1.00 64.23 H new ATOM 0 HG12 ILE A 11 1.010 -7.012 -14.213 1.00 24.22 H new ATOM 0 HG13 ILE A 11 0.218 -6.756 -12.671 1.00 24.22 H new ATOM 0 HG21 ILE A 11 -1.142 -9.569 -14.486 1.00 33.21 H new ATOM 0 HG22 ILE A 11 -2.307 -8.689 -15.504 1.00 33.21 H new ATOM 0 HG23 ILE A 11 -0.575 -8.670 -15.913 1.00 33.21 H new ATOM 0 HD11 ILE A 11 1.633 -8.784 -12.603 1.00 43.25 H new ATOM 0 HD12 ILE A 11 -0.082 -9.214 -12.400 1.00 43.25 H new ATOM 0 HD13 ILE A 11 0.722 -9.475 -13.967 1.00 43.25 H new ATOM 181 N MET A 12 -3.649 -5.737 -15.482 1.00 20.04 N ATOM 182 CA MET A 12 -4.879 -5.731 -16.254 1.00 73.11 C ATOM 183 C MET A 12 -5.614 -4.398 -16.107 1.00 2.53 C ATOM 184 O MET A 12 -6.844 -4.360 -16.096 1.00 61.15 O ATOM 185 CB MET A 12 -5.786 -6.870 -15.780 1.00 10.44 C ATOM 186 CG MET A 12 -5.045 -8.208 -15.807 1.00 20.33 C ATOM 187 SD MET A 12 -4.348 -8.552 -14.200 1.00 23.32 S ATOM 188 CE MET A 12 -5.836 -8.570 -13.214 1.00 74.43 C ATOM 0 H MET A 12 -3.733 -5.347 -14.543 1.00 20.04 H new ATOM 0 HA MET A 12 -4.626 -5.870 -17.305 1.00 73.11 H new ATOM 0 HB2 MET A 12 -6.136 -6.664 -14.768 1.00 10.44 H new ATOM 0 HB3 MET A 12 -6.669 -6.926 -16.417 1.00 10.44 H new ATOM 0 HG2 MET A 12 -5.729 -9.006 -16.094 1.00 20.33 H new ATOM 0 HG3 MET A 12 -4.255 -8.180 -16.557 1.00 20.33 H new ATOM 0 HE1 MET A 12 -5.784 -9.385 -12.492 1.00 74.43 H new ATOM 0 HE2 MET A 12 -5.933 -7.622 -12.684 1.00 74.43 H new ATOM 0 HE3 MET A 12 -6.700 -8.713 -13.862 1.00 74.43 H new ATOM 198 N LYS A 13 -4.830 -3.335 -15.997 1.00 3.23 N ATOM 199 CA LYS A 13 -5.392 -2.004 -15.850 1.00 42.12 C ATOM 200 C LYS A 13 -4.677 -1.046 -16.806 1.00 34.24 C ATOM 201 O LYS A 13 -5.290 -0.508 -17.727 1.00 23.10 O ATOM 202 CB LYS A 13 -5.345 -1.560 -14.387 1.00 13.54 C ATOM 203 CG LYS A 13 -6.003 -0.190 -14.207 1.00 61.54 C ATOM 204 CD LYS A 13 -7.503 -0.262 -14.495 1.00 54.44 C ATOM 205 CE LYS A 13 -8.157 -1.406 -13.717 1.00 54.34 C ATOM 206 NZ LYS A 13 -9.618 -1.191 -13.610 1.00 20.13 N1+ ATOM 0 H LYS A 13 -3.811 -3.369 -16.007 1.00 3.23 H new ATOM 0 HA LYS A 13 -6.447 -2.004 -16.125 1.00 42.12 H new ATOM 0 HB2 LYS A 13 -5.853 -2.296 -13.764 1.00 13.54 H new ATOM 0 HB3 LYS A 13 -4.309 -1.517 -14.050 1.00 13.54 H new ATOM 0 HG2 LYS A 13 -5.841 0.165 -13.189 1.00 61.54 H new ATOM 0 HG3 LYS A 13 -5.535 0.533 -14.875 1.00 61.54 H new ATOM 0 HD2 LYS A 13 -7.975 0.683 -14.224 1.00 54.44 H new ATOM 0 HD3 LYS A 13 -7.665 -0.405 -15.563 1.00 54.44 H new ATOM 0 HE2 LYS A 13 -7.959 -2.354 -14.217 1.00 54.34 H new ATOM 0 HE3 LYS A 13 -7.719 -1.473 -12.721 1.00 54.34 H new ATOM 0 HZ1 LYS A 13 -10.046 -1.976 -13.079 1.00 20.13 H new ATOM 0 HZ2 LYS A 13 -9.802 -0.296 -13.113 1.00 20.13 H new ATOM 0 HZ3 LYS A 13 -10.033 -1.150 -14.563 1.00 20.13 H new ATOM 219 N CYS A 14 -3.389 -0.860 -16.554 1.00 0.42 N ATOM 220 CA CYS A 14 -2.584 0.024 -17.380 1.00 73.31 C ATOM 221 C CYS A 14 -1.770 -0.835 -18.349 1.00 61.22 C ATOM 222 O CYS A 14 -1.070 -0.308 -19.213 1.00 3.21 O ATOM 223 CB CYS A 14 -1.690 0.932 -16.532 1.00 23.12 C ATOM 224 SG CYS A 14 -2.580 1.954 -15.304 1.00 24.50 S ATOM 0 H CYS A 14 -2.883 -1.307 -15.789 1.00 0.42 H new ATOM 0 HA CYS A 14 -3.234 0.691 -17.946 1.00 73.31 H new ATOM 0 HB2 CYS A 14 -0.960 0.314 -16.009 1.00 23.12 H new ATOM 0 HB3 CYS A 14 -1.131 1.591 -17.196 1.00 23.12 H new ATOM 229 N SER A 15 -1.889 -2.143 -18.175 1.00 53.01 N ATOM 230 CA SER A 15 -1.173 -3.080 -19.024 1.00 44.23 C ATOM 231 C SER A 15 -1.980 -3.358 -20.294 1.00 0.15 C ATOM 232 O SER A 15 -2.150 -4.510 -20.686 1.00 13.43 O ATOM 233 CB SER A 15 -0.885 -4.386 -18.282 1.00 10.33 C ATOM 234 OG SER A 15 -0.527 -5.439 -19.174 1.00 53.25 O ATOM 0 H SER A 15 -2.471 -2.576 -17.458 1.00 53.01 H new ATOM 0 HA SER A 15 -0.218 -2.632 -19.299 1.00 44.23 H new ATOM 0 HB2 SER A 15 -0.078 -4.226 -17.567 1.00 10.33 H new ATOM 0 HB3 SER A 15 -1.765 -4.679 -17.709 1.00 10.33 H new ATOM 0 HG SER A 15 -1.280 -5.633 -19.770 1.00 53.25 H new ATOM 240 N GLN A 16 -2.457 -2.280 -20.901 1.00 52.31 N ATOM 241 CA GLN A 16 -3.242 -2.394 -22.118 1.00 24.53 C ATOM 242 C GLN A 16 -2.631 -1.534 -23.226 1.00 24.04 C ATOM 243 O GLN A 16 -2.414 -2.010 -24.339 1.00 52.22 O ATOM 244 CB GLN A 16 -4.701 -2.008 -21.867 1.00 34.30 C ATOM 245 CG GLN A 16 -4.805 -0.920 -20.798 1.00 64.14 C ATOM 246 CD GLN A 16 -6.266 -0.636 -20.444 1.00 25.22 C ATOM 247 OE1 GLN A 16 -6.809 0.417 -20.736 1.00 33.12 O ATOM 248 NE2 GLN A 16 -6.870 -1.632 -19.801 1.00 5.30 N ATOM 0 H GLN A 16 -2.315 -1.325 -20.573 1.00 52.31 H new ATOM 0 HA GLN A 16 -3.226 -3.435 -22.442 1.00 24.53 H new ATOM 0 HB2 GLN A 16 -5.152 -1.655 -22.795 1.00 34.30 H new ATOM 0 HB3 GLN A 16 -5.264 -2.887 -21.552 1.00 34.30 H new ATOM 0 HG2 GLN A 16 -4.264 -1.231 -19.904 1.00 64.14 H new ATOM 0 HG3 GLN A 16 -4.330 -0.007 -21.156 1.00 64.14 H new ATOM 0 HE21 GLN A 16 -6.356 -2.487 -19.588 1.00 5.30 H new ATOM 0 HE22 GLN A 16 -7.847 -1.540 -19.521 1.00 5.30 H new ATOM 257 N CYS A 17 -2.370 -0.280 -22.883 1.00 3.32 N ATOM 258 CA CYS A 17 -1.788 0.651 -23.835 1.00 24.21 C ATOM 259 C CYS A 17 -0.353 0.951 -23.398 1.00 61.52 C ATOM 260 O CYS A 17 0.523 1.164 -24.234 1.00 14.11 O ATOM 261 CB CYS A 17 -2.624 1.925 -23.962 1.00 30.04 C ATOM 262 SG CYS A 17 -4.379 1.745 -23.476 1.00 4.14 S ATOM 0 H CYS A 17 -2.551 0.112 -21.959 1.00 3.32 H new ATOM 0 HA CYS A 17 -1.777 0.201 -24.828 1.00 24.21 H new ATOM 0 HB2 CYS A 17 -2.170 2.703 -23.348 1.00 30.04 H new ATOM 0 HB3 CYS A 17 -2.582 2.269 -24.995 1.00 30.04 H new ATOM 267 N HIS A 18 -0.157 0.955 -22.087 1.00 62.50 N ATOM 268 CA HIS A 18 1.158 1.225 -21.529 1.00 4.04 C ATOM 269 C HIS A 18 1.967 -0.072 -21.471 1.00 22.22 C ATOM 270 O HIS A 18 1.445 -1.148 -21.762 1.00 62.34 O ATOM 271 CB HIS A 18 1.039 1.910 -20.167 1.00 40.31 C ATOM 272 CG HIS A 18 0.550 3.338 -20.237 1.00 54.33 C ATOM 273 ND1 HIS A 18 1.310 4.364 -20.771 1.00 50.21 N ATOM 274 CD2 HIS A 18 -0.627 3.898 -19.839 1.00 25.02 C ATOM 275 CE1 HIS A 18 0.612 5.487 -20.691 1.00 64.43 C ATOM 276 NE2 HIS A 18 -0.589 5.196 -20.112 1.00 53.31 N ATOM 0 H HIS A 18 -0.886 0.776 -21.396 1.00 62.50 H new ATOM 0 HA HIS A 18 1.696 1.919 -22.175 1.00 4.04 H new ATOM 0 HB2 HIS A 18 0.358 1.334 -19.541 1.00 40.31 H new ATOM 0 HB3 HIS A 18 2.013 1.894 -19.678 1.00 40.31 H new ATOM 0 HD1 HIS A 18 2.248 4.271 -21.160 1.00 50.21 H new ATOM 0 HD2 HIS A 18 -1.452 3.374 -19.379 1.00 25.02 H new ATOM 0 HE1 HIS A 18 0.936 6.461 -21.025 1.00 64.43 H new ATOM 284 N THR A 19 3.229 0.071 -21.094 1.00 13.43 N ATOM 285 CA THR A 19 4.115 -1.075 -20.995 1.00 60.21 C ATOM 286 C THR A 19 5.307 -0.751 -20.092 1.00 32.10 C ATOM 287 O THR A 19 6.149 0.074 -20.443 1.00 32.41 O ATOM 288 CB THR A 19 4.520 -1.485 -22.411 1.00 74.25 C ATOM 289 OG1 THR A 19 4.700 -0.246 -23.093 1.00 32.15 O ATOM 290 CG2 THR A 19 3.379 -2.165 -23.173 1.00 61.22 C ATOM 0 H THR A 19 3.659 0.964 -20.853 1.00 13.43 H new ATOM 0 HA THR A 19 3.613 -1.922 -20.528 1.00 60.21 H new ATOM 0 HB THR A 19 5.377 -2.157 -22.363 1.00 74.25 H new ATOM 0 HG1 THR A 19 5.243 0.355 -22.541 1.00 32.15 H new ATOM 0 HG21 THR A 19 3.720 -2.436 -24.172 1.00 61.22 H new ATOM 0 HG22 THR A 19 3.070 -3.064 -22.639 1.00 61.22 H new ATOM 0 HG23 THR A 19 2.534 -1.480 -23.251 1.00 61.22 H new ATOM 298 N VAL A 20 5.341 -1.418 -18.947 1.00 73.30 N ATOM 299 CA VAL A 20 6.417 -1.211 -17.993 1.00 62.41 C ATOM 300 C VAL A 20 7.626 -2.055 -18.401 1.00 42.31 C ATOM 301 O VAL A 20 8.151 -2.823 -17.597 1.00 23.32 O ATOM 302 CB VAL A 20 5.925 -1.517 -16.577 1.00 73.02 C ATOM 303 CG1 VAL A 20 4.555 -0.885 -16.323 1.00 11.15 C ATOM 304 CG2 VAL A 20 5.888 -3.026 -16.323 1.00 54.03 C ATOM 0 H VAL A 20 4.641 -2.102 -18.659 1.00 73.30 H new ATOM 0 HA VAL A 20 6.734 -0.168 -17.996 1.00 62.41 H new ATOM 0 HB VAL A 20 6.632 -1.076 -15.875 1.00 73.02 H new ATOM 0 HG11 VAL A 20 4.229 -1.118 -15.309 1.00 11.15 H new ATOM 0 HG12 VAL A 20 4.625 0.196 -16.442 1.00 11.15 H new ATOM 0 HG13 VAL A 20 3.833 -1.282 -17.037 1.00 11.15 H new ATOM 0 HG21 VAL A 20 5.535 -3.216 -15.309 1.00 54.03 H new ATOM 0 HG22 VAL A 20 5.213 -3.499 -17.037 1.00 54.03 H new ATOM 0 HG23 VAL A 20 6.889 -3.440 -16.442 1.00 54.03 H new ATOM 314 N GLU A 21 8.031 -1.884 -19.651 1.00 2.20 N ATOM 315 CA GLU A 21 9.169 -2.620 -20.176 1.00 22.52 C ATOM 316 C GLU A 21 10.100 -1.680 -20.945 1.00 34.35 C ATOM 317 O GLU A 21 9.683 -1.040 -21.908 1.00 52.54 O ATOM 318 CB GLU A 21 8.709 -3.780 -21.059 1.00 61.35 C ATOM 319 CG GLU A 21 7.908 -3.273 -22.260 1.00 1.24 C ATOM 320 CD GLU A 21 6.878 -4.311 -22.712 1.00 73.45 C ATOM 321 OE1 GLU A 21 7.002 -4.867 -23.813 1.00 31.11 O ATOM 322 OE2 GLU A 21 5.925 -4.535 -21.872 1.00 44.15 O1- ATOM 0 H GLU A 21 7.592 -1.247 -20.315 1.00 2.20 H new ATOM 0 HA GLU A 21 9.723 -3.042 -19.338 1.00 22.52 H new ATOM 0 HB2 GLU A 21 9.576 -4.342 -21.407 1.00 61.35 H new ATOM 0 HB3 GLU A 21 8.098 -4.467 -20.474 1.00 61.35 H new ATOM 0 HG2 GLU A 21 7.402 -2.344 -21.998 1.00 1.24 H new ATOM 0 HG3 GLU A 21 8.585 -3.046 -23.083 1.00 1.24 H new ATOM 330 N LYS A 22 11.343 -1.629 -20.491 1.00 34.22 N ATOM 331 CA LYS A 22 12.337 -0.779 -21.124 1.00 44.40 C ATOM 332 C LYS A 22 12.168 -0.849 -22.643 1.00 4.32 C ATOM 333 O LYS A 22 11.606 -1.810 -23.165 1.00 2.32 O ATOM 334 CB LYS A 22 13.742 -1.148 -20.643 1.00 74.13 C ATOM 335 CG LYS A 22 14.759 -0.081 -21.056 1.00 50.22 C ATOM 336 CD LYS A 22 16.095 -0.294 -20.341 1.00 63.22 C ATOM 337 CE LYS A 22 16.751 -1.604 -20.784 1.00 63.42 C ATOM 338 NZ LYS A 22 18.084 -1.754 -20.157 1.00 43.00 N1+ ATOM 0 H LYS A 22 11.685 -2.163 -19.692 1.00 34.22 H new ATOM 0 HA LYS A 22 12.189 0.261 -20.834 1.00 44.40 H new ATOM 0 HB2 LYS A 22 13.743 -1.256 -19.558 1.00 74.13 H new ATOM 0 HB3 LYS A 22 14.032 -2.113 -21.060 1.00 74.13 H new ATOM 0 HG2 LYS A 22 14.910 -0.115 -22.135 1.00 50.22 H new ATOM 0 HG3 LYS A 22 14.369 0.909 -20.820 1.00 50.22 H new ATOM 0 HD2 LYS A 22 16.762 0.541 -20.553 1.00 63.22 H new ATOM 0 HD3 LYS A 22 15.936 -0.309 -19.263 1.00 63.22 H new ATOM 0 HE2 LYS A 22 16.116 -2.447 -20.509 1.00 63.42 H new ATOM 0 HE3 LYS A 22 16.849 -1.620 -21.869 1.00 63.42 H new ATOM 0 HZ1 LYS A 22 18.515 -2.648 -20.468 1.00 43.00 H new ATOM 0 HZ2 LYS A 22 18.692 -0.959 -20.440 1.00 43.00 H new ATOM 0 HZ3 LYS A 22 17.982 -1.761 -19.122 1.00 43.00 H new ATOM 351 N GLY A 23 12.667 0.181 -23.310 1.00 52.14 N ATOM 352 CA GLY A 23 12.579 0.248 -24.759 1.00 30.32 C ATOM 353 C GLY A 23 11.186 -0.162 -25.243 1.00 2.14 C ATOM 354 O GLY A 23 11.046 -0.742 -26.319 1.00 23.14 O ATOM 0 H GLY A 23 13.134 0.976 -22.874 1.00 52.14 H new ATOM 0 HA2 GLY A 23 12.801 1.261 -25.094 1.00 30.32 H new ATOM 0 HA3 GLY A 23 13.329 -0.406 -25.203 1.00 30.32 H new ATOM 358 N GLY A 24 10.194 0.155 -24.426 1.00 32.53 N ATOM 359 CA GLY A 24 8.817 -0.173 -24.757 1.00 33.34 C ATOM 360 C GLY A 24 8.456 0.326 -26.157 1.00 72.53 C ATOM 361 O GLY A 24 9.315 0.822 -26.884 1.00 13.20 O ATOM 0 H GLY A 24 10.315 0.636 -23.535 1.00 32.53 H new ATOM 0 HA2 GLY A 24 8.674 -1.252 -24.704 1.00 33.34 H new ATOM 0 HA3 GLY A 24 8.146 0.274 -24.023 1.00 33.34 H new ATOM 365 N LYS A 25 7.183 0.179 -26.492 1.00 11.42 N ATOM 366 CA LYS A 25 6.698 0.610 -27.793 1.00 2.02 C ATOM 367 C LYS A 25 5.960 1.941 -27.642 1.00 31.52 C ATOM 368 O LYS A 25 5.934 2.521 -26.557 1.00 72.44 O ATOM 369 CB LYS A 25 5.854 -0.490 -28.441 1.00 24.30 C ATOM 370 CG LYS A 25 6.672 -1.769 -28.630 1.00 22.43 C ATOM 371 CD LYS A 25 7.321 -1.805 -30.016 1.00 53.42 C ATOM 372 CE LYS A 25 8.250 -3.012 -30.154 1.00 11.53 C ATOM 373 NZ LYS A 25 7.604 -4.229 -29.613 1.00 63.31 N1+ ATOM 0 H LYS A 25 6.473 -0.232 -25.886 1.00 11.42 H new ATOM 0 HA LYS A 25 7.533 0.783 -28.472 1.00 2.02 H new ATOM 0 HB2 LYS A 25 4.984 -0.699 -27.819 1.00 24.30 H new ATOM 0 HB3 LYS A 25 5.481 -0.146 -29.406 1.00 24.30 H new ATOM 0 HG2 LYS A 25 7.443 -1.829 -27.862 1.00 22.43 H new ATOM 0 HG3 LYS A 25 6.028 -2.639 -28.503 1.00 22.43 H new ATOM 0 HD2 LYS A 25 6.548 -1.847 -30.783 1.00 53.42 H new ATOM 0 HD3 LYS A 25 7.885 -0.887 -30.182 1.00 53.42 H new ATOM 0 HE2 LYS A 25 8.505 -3.164 -31.203 1.00 11.53 H new ATOM 0 HE3 LYS A 25 9.183 -2.822 -29.624 1.00 11.53 H new ATOM 0 HZ1 LYS A 25 8.037 -5.072 -30.042 1.00 63.31 H new ATOM 0 HZ2 LYS A 25 7.732 -4.261 -28.581 1.00 63.31 H new ATOM 0 HZ3 LYS A 25 6.588 -4.211 -29.835 1.00 63.31 H new ATOM 386 N HIS A 26 5.378 2.389 -28.745 1.00 25.51 N ATOM 387 CA HIS A 26 4.643 3.642 -28.748 1.00 74.44 C ATOM 388 C HIS A 26 3.204 3.390 -29.205 1.00 45.22 C ATOM 389 O HIS A 26 2.626 4.204 -29.924 1.00 2.22 O ATOM 390 CB HIS A 26 5.360 4.690 -29.600 1.00 11.11 C ATOM 391 CG HIS A 26 6.465 5.419 -28.872 1.00 12.42 C ATOM 392 ND1 HIS A 26 6.803 5.150 -27.558 1.00 62.23 N ATOM 393 CD2 HIS A 26 7.306 6.408 -29.292 1.00 45.21 C ATOM 394 CE1 HIS A 26 7.802 5.948 -27.210 1.00 75.04 C ATOM 395 NE2 HIS A 26 8.112 6.728 -28.287 1.00 43.14 N ATOM 0 H HIS A 26 5.401 1.906 -29.643 1.00 25.51 H new ATOM 0 HA HIS A 26 4.602 4.047 -27.737 1.00 74.44 H new ATOM 0 HB2 HIS A 26 5.778 4.203 -30.481 1.00 11.11 H new ATOM 0 HB3 HIS A 26 4.630 5.418 -29.954 1.00 11.11 H new ATOM 0 HD1 HIS A 26 6.358 4.455 -26.958 1.00 62.23 H new ATOM 0 HD2 HIS A 26 7.314 6.855 -30.275 1.00 45.21 H new ATOM 0 HE1 HIS A 26 8.286 5.976 -26.245 1.00 75.04 H new ATOM 403 N LYS A 27 2.667 2.261 -28.767 1.00 44.03 N ATOM 404 CA LYS A 27 1.307 1.892 -29.122 1.00 53.42 C ATOM 405 C LYS A 27 0.356 3.021 -28.719 1.00 34.44 C ATOM 406 O LYS A 27 0.797 4.120 -28.388 1.00 33.44 O ATOM 407 CB LYS A 27 0.943 0.536 -28.514 1.00 74.10 C ATOM 408 CG LYS A 27 1.210 -0.598 -29.506 1.00 42.43 C ATOM 409 CD LYS A 27 2.610 -1.181 -29.309 1.00 54.03 C ATOM 410 CE LYS A 27 2.661 -2.083 -28.075 1.00 14.52 C ATOM 411 NZ LYS A 27 2.932 -1.283 -26.859 1.00 5.14 N1+ ATOM 0 H LYS A 27 3.149 1.589 -28.169 1.00 44.03 H new ATOM 0 HA LYS A 27 1.216 1.766 -30.201 1.00 53.42 H new ATOM 0 HB2 LYS A 27 1.523 0.373 -27.605 1.00 74.10 H new ATOM 0 HB3 LYS A 27 -0.108 0.533 -28.226 1.00 74.10 H new ATOM 0 HG2 LYS A 27 0.464 -1.382 -29.376 1.00 42.43 H new ATOM 0 HG3 LYS A 27 1.107 -0.226 -30.525 1.00 42.43 H new ATOM 0 HD2 LYS A 27 2.898 -1.751 -30.192 1.00 54.03 H new ATOM 0 HD3 LYS A 27 3.333 -0.372 -29.202 1.00 54.03 H new ATOM 0 HE2 LYS A 27 1.715 -2.613 -27.965 1.00 14.52 H new ATOM 0 HE3 LYS A 27 3.437 -2.838 -28.201 1.00 14.52 H new ATOM 0 HZ1 LYS A 27 3.724 -1.706 -26.334 1.00 5.14 H new ATOM 0 HZ2 LYS A 27 3.178 -0.310 -27.131 1.00 5.14 H new ATOM 0 HZ3 LYS A 27 2.085 -1.270 -26.256 1.00 5.14 H new ATOM 424 N THR A 28 -0.932 2.710 -28.763 1.00 74.51 N ATOM 425 CA THR A 28 -1.949 3.685 -28.407 1.00 2.42 C ATOM 426 C THR A 28 -1.470 4.556 -27.243 1.00 41.14 C ATOM 427 O THR A 28 -1.834 5.726 -27.147 1.00 32.05 O ATOM 428 CB THR A 28 -3.244 2.928 -28.106 1.00 52.12 C ATOM 429 OG1 THR A 28 -3.542 2.253 -29.325 1.00 43.31 O ATOM 430 CG2 THR A 28 -4.436 3.866 -27.899 1.00 32.01 C ATOM 0 H THR A 28 -1.294 1.797 -29.040 1.00 74.51 H new ATOM 0 HA THR A 28 -2.141 4.374 -29.229 1.00 2.42 H new ATOM 0 HB THR A 28 -3.107 2.313 -27.216 1.00 52.12 H new ATOM 0 HG1 THR A 28 -4.367 1.735 -29.219 1.00 43.31 H new ATOM 0 HG21 THR A 28 -5.329 3.278 -27.689 1.00 32.01 H new ATOM 0 HG22 THR A 28 -4.234 4.532 -27.060 1.00 32.01 H new ATOM 0 HG23 THR A 28 -4.595 4.457 -28.801 1.00 32.01 H new ATOM 438 N GLY A 29 -0.659 3.951 -26.388 1.00 64.54 N ATOM 439 CA GLY A 29 -0.126 4.655 -25.235 1.00 55.30 C ATOM 440 C GLY A 29 1.403 4.596 -25.214 1.00 1.42 C ATOM 441 O GLY A 29 1.999 3.671 -25.763 1.00 41.14 O ATOM 0 H GLY A 29 -0.358 2.980 -26.471 1.00 64.54 H new ATOM 0 HA2 GLY A 29 -0.453 5.695 -25.256 1.00 55.30 H new ATOM 0 HA3 GLY A 29 -0.523 4.215 -24.320 1.00 55.30 H new ATOM 445 N PRO A 30 2.010 5.623 -24.559 1.00 74.54 N ATOM 446 CA PRO A 30 3.457 5.697 -24.460 1.00 74.11 C ATOM 447 C PRO A 30 3.989 4.686 -23.442 1.00 24.32 C ATOM 448 O PRO A 30 3.219 4.102 -22.681 1.00 24.23 O ATOM 449 CB PRO A 30 3.752 7.137 -24.077 1.00 41.30 C ATOM 450 CG PRO A 30 2.451 7.695 -23.523 1.00 54.01 C ATOM 451 CD PRO A 30 1.334 6.736 -23.897 1.00 12.13 C ATOM 0 HA PRO A 30 3.956 5.437 -25.393 1.00 74.11 H new ATOM 0 HB2 PRO A 30 4.547 7.188 -23.333 1.00 41.30 H new ATOM 0 HB3 PRO A 30 4.086 7.711 -24.941 1.00 41.30 H new ATOM 0 HG2 PRO A 30 2.513 7.804 -22.440 1.00 54.01 H new ATOM 0 HG3 PRO A 30 2.256 8.686 -23.933 1.00 54.01 H new ATOM 0 HD2 PRO A 30 0.788 6.400 -23.015 1.00 12.13 H new ATOM 0 HD3 PRO A 30 0.610 7.210 -24.559 1.00 12.13 H new ATOM 459 N ASN A 31 5.302 4.511 -23.462 1.00 21.33 N ATOM 460 CA ASN A 31 5.947 3.580 -22.550 1.00 33.24 C ATOM 461 C ASN A 31 6.010 4.203 -21.154 1.00 11.33 C ATOM 462 O ASN A 31 5.940 5.423 -21.010 1.00 70.42 O ATOM 463 CB ASN A 31 7.377 3.274 -22.995 1.00 44.34 C ATOM 464 CG ASN A 31 8.157 2.565 -21.887 1.00 45.33 C ATOM 465 OD1 ASN A 31 8.950 3.157 -21.173 1.00 35.40 O ATOM 466 ND2 ASN A 31 7.890 1.266 -21.783 1.00 71.13 N ATOM 0 H ASN A 31 5.937 4.998 -24.095 1.00 21.33 H new ATOM 0 HA ASN A 31 5.366 2.657 -22.544 1.00 33.24 H new ATOM 0 HB2 ASN A 31 7.358 2.649 -23.888 1.00 44.34 H new ATOM 0 HB3 ASN A 31 7.884 4.201 -23.265 1.00 44.34 H new ATOM 0 HD21 ASN A 31 8.360 0.704 -21.074 1.00 71.13 H new ATOM 0 HD22 ASN A 31 7.215 0.832 -22.413 1.00 71.13 H new ATOM 473 N LEU A 32 6.142 3.338 -20.159 1.00 25.52 N ATOM 474 CA LEU A 32 6.216 3.788 -18.780 1.00 3.12 C ATOM 475 C LEU A 32 7.374 3.077 -18.077 1.00 43.31 C ATOM 476 O LEU A 32 7.178 2.423 -17.055 1.00 21.41 O ATOM 477 CB LEU A 32 4.867 3.601 -18.083 1.00 53.22 C ATOM 478 CG LEU A 32 3.668 4.277 -18.750 1.00 2.33 C ATOM 479 CD1 LEU A 32 2.387 4.039 -17.948 1.00 33.31 C ATOM 480 CD2 LEU A 32 3.934 5.767 -18.975 1.00 64.04 C ATOM 0 H LEU A 32 6.200 2.327 -20.281 1.00 25.52 H new ATOM 0 HA LEU A 32 6.426 4.857 -18.739 1.00 3.12 H new ATOM 0 HB2 LEU A 32 4.663 2.533 -18.011 1.00 53.22 H new ATOM 0 HB3 LEU A 32 4.951 3.979 -17.064 1.00 53.22 H new ATOM 0 HG LEU A 32 3.523 3.823 -19.730 1.00 2.33 H new ATOM 0 HD11 LEU A 32 1.550 4.530 -18.444 1.00 33.31 H new ATOM 0 HD12 LEU A 32 2.192 2.969 -17.883 1.00 33.31 H new ATOM 0 HD13 LEU A 32 2.505 4.448 -16.945 1.00 33.31 H new ATOM 0 HD21 LEU A 32 3.066 6.224 -19.450 1.00 64.04 H new ATOM 0 HD22 LEU A 32 4.120 6.252 -18.017 1.00 64.04 H new ATOM 0 HD23 LEU A 32 4.806 5.888 -19.618 1.00 64.04 H new ATOM 492 N HIS A 33 8.557 3.230 -18.654 1.00 23.30 N ATOM 493 CA HIS A 33 9.748 2.612 -18.096 1.00 74.15 C ATOM 494 C HIS A 33 10.767 3.693 -17.734 1.00 20.01 C ATOM 495 O HIS A 33 11.768 3.867 -18.428 1.00 41.10 O ATOM 496 CB HIS A 33 10.314 1.561 -19.055 1.00 31.34 C ATOM 497 CG HIS A 33 11.403 0.706 -18.453 1.00 51.32 C ATOM 498 ND1 HIS A 33 11.380 -0.585 -18.012 1.00 11.24 N flip ATOM 499 CD2 HIS A 33 12.692 1.165 -18.250 1.00 72.42 C flip ATOM 500 CE1 HIS A 33 12.591 -0.898 -17.565 1.00 33.45 C flip ATOM 501 NE2 HIS A 33 13.406 0.187 -17.712 1.00 33.01 N flip ATOM 0 H HIS A 33 8.716 3.773 -19.503 1.00 23.30 H new ATOM 0 HA HIS A 33 9.491 2.083 -17.178 1.00 74.15 H new ATOM 0 HB2 HIS A 33 9.503 0.915 -19.391 1.00 31.34 H new ATOM 0 HB3 HIS A 33 10.707 2.064 -19.938 1.00 31.34 H new ATOM 0 HD2 HIS A 33 13.055 2.154 -18.490 1.00 72.42 H new ATOM 0 HE1 HIS A 33 12.883 -1.853 -17.153 1.00 33.45 H new ATOM 0 HE2 HIS A 33 14.391 0.236 -17.453 1.00 33.01 H new ATOM 509 N GLY A 34 10.477 4.393 -16.647 1.00 13.14 N ATOM 510 CA GLY A 34 11.356 5.454 -16.182 1.00 20.04 C ATOM 511 C GLY A 34 10.701 6.826 -16.362 1.00 32.42 C ATOM 512 O GLY A 34 11.387 7.847 -16.383 1.00 44.34 O ATOM 0 H GLY A 34 9.646 4.247 -16.074 1.00 13.14 H new ATOM 0 HA2 GLY A 34 11.597 5.297 -15.131 1.00 20.04 H new ATOM 0 HA3 GLY A 34 12.296 5.420 -16.733 1.00 20.04 H new ATOM 516 N LEU A 35 9.383 6.805 -16.487 1.00 32.24 N ATOM 517 CA LEU A 35 8.628 8.033 -16.665 1.00 31.25 C ATOM 518 C LEU A 35 8.771 8.900 -15.412 1.00 52.04 C ATOM 519 O LEU A 35 8.484 10.096 -15.443 1.00 22.11 O ATOM 520 CB LEU A 35 7.176 7.723 -17.036 1.00 41.23 C ATOM 521 CG LEU A 35 6.249 8.931 -17.184 1.00 31.03 C ATOM 522 CD1 LEU A 35 6.306 9.496 -18.604 1.00 5.42 C ATOM 523 CD2 LEU A 35 4.820 8.579 -16.764 1.00 1.05 C ATOM 0 H LEU A 35 8.818 5.956 -16.469 1.00 32.24 H new ATOM 0 HA LEU A 35 9.029 8.608 -17.500 1.00 31.25 H new ATOM 0 HB2 LEU A 35 7.172 7.170 -17.975 1.00 41.23 H new ATOM 0 HB3 LEU A 35 6.761 7.062 -16.275 1.00 41.23 H new ATOM 0 HG LEU A 35 6.599 9.715 -16.512 1.00 31.03 H new ATOM 0 HD11 LEU A 35 5.638 10.354 -18.681 1.00 5.42 H new ATOM 0 HD12 LEU A 35 7.325 9.809 -18.831 1.00 5.42 H new ATOM 0 HD13 LEU A 35 5.996 8.729 -19.314 1.00 5.42 H new ATOM 0 HD21 LEU A 35 4.181 9.455 -16.879 1.00 1.05 H new ATOM 0 HD22 LEU A 35 4.445 7.771 -17.392 1.00 1.05 H new ATOM 0 HD23 LEU A 35 4.815 8.260 -15.722 1.00 1.05 H new ATOM 535 N PHE A 36 9.216 8.263 -14.339 1.00 20.52 N ATOM 536 CA PHE A 36 9.400 8.960 -13.077 1.00 73.41 C ATOM 537 C PHE A 36 10.755 9.668 -13.035 1.00 62.01 C ATOM 538 O PHE A 36 11.786 9.030 -12.827 1.00 45.32 O ATOM 539 CB PHE A 36 9.354 7.904 -11.971 1.00 3.55 C ATOM 540 CG PHE A 36 7.965 7.306 -11.739 1.00 31.21 C ATOM 541 CD1 PHE A 36 7.408 6.495 -12.676 1.00 21.25 C ATOM 542 CD2 PHE A 36 7.289 7.586 -10.593 1.00 55.31 C ATOM 543 CE1 PHE A 36 6.119 5.940 -12.461 1.00 11.12 C ATOM 544 CE2 PHE A 36 5.999 7.032 -10.377 1.00 43.54 C ATOM 545 CZ PHE A 36 5.441 6.219 -11.315 1.00 24.50 C ATOM 0 H PHE A 36 9.455 7.272 -14.317 1.00 20.52 H new ATOM 0 HA PHE A 36 8.623 9.714 -12.951 1.00 73.41 H new ATOM 0 HB2 PHE A 36 10.047 7.101 -12.221 1.00 3.55 H new ATOM 0 HB3 PHE A 36 9.706 8.351 -11.041 1.00 3.55 H new ATOM 0 HD1 PHE A 36 7.946 6.272 -13.585 1.00 21.25 H new ATOM 0 HD2 PHE A 36 7.733 8.229 -9.847 1.00 55.31 H new ATOM 0 HE1 PHE A 36 5.677 5.296 -13.207 1.00 11.12 H new ATOM 0 HE2 PHE A 36 5.461 7.256 -9.468 1.00 43.54 H new ATOM 0 HZ PHE A 36 4.461 5.796 -11.150 1.00 24.50 H new ATOM 555 N GLY A 37 10.711 10.977 -13.235 1.00 72.03 N ATOM 556 CA GLY A 37 11.922 11.779 -13.223 1.00 54.23 C ATOM 557 C GLY A 37 12.110 12.510 -14.553 1.00 11.10 C ATOM 558 O GLY A 37 13.133 13.157 -14.771 1.00 34.13 O ATOM 0 H GLY A 37 9.854 11.503 -13.407 1.00 72.03 H new ATOM 0 HA2 GLY A 37 11.874 12.503 -12.410 1.00 54.23 H new ATOM 0 HA3 GLY A 37 12.784 11.140 -13.031 1.00 54.23 H new ATOM 562 N ARG A 38 11.106 12.382 -15.409 1.00 20.32 N ATOM 563 CA ARG A 38 11.148 13.023 -16.712 1.00 21.31 C ATOM 564 C ARG A 38 9.867 13.825 -16.951 1.00 12.13 C ATOM 565 O ARG A 38 8.785 13.411 -16.538 1.00 64.01 O ATOM 566 CB ARG A 38 11.309 11.990 -17.829 1.00 72.11 C ATOM 567 CG ARG A 38 10.009 11.213 -18.049 1.00 4.21 C ATOM 568 CD ARG A 38 10.138 10.252 -19.233 1.00 70.22 C ATOM 569 NE ARG A 38 11.068 9.152 -18.893 1.00 24.34 N ATOM 570 CZ ARG A 38 11.138 7.984 -19.567 1.00 4.41 C ATOM 571 NH1 ARG A 38 10.332 7.755 -20.625 1.00 32.22 N ATOM 572 NH2 ARG A 38 12.007 7.071 -19.176 1.00 41.32 N1+ ATOM 0 H ARG A 38 10.259 11.844 -15.225 1.00 20.32 H new ATOM 0 HA ARG A 38 12.008 13.693 -16.724 1.00 21.31 H new ATOM 0 HB2 ARG A 38 11.599 12.490 -18.753 1.00 72.11 H new ATOM 0 HB3 ARG A 38 12.112 11.298 -17.576 1.00 72.11 H new ATOM 0 HG2 ARG A 38 9.759 10.654 -17.148 1.00 4.21 H new ATOM 0 HG3 ARG A 38 9.191 11.910 -18.229 1.00 4.21 H new ATOM 0 HD2 ARG A 38 9.160 9.846 -19.491 1.00 70.22 H new ATOM 0 HD3 ARG A 38 10.501 10.788 -20.110 1.00 70.22 H new ATOM 0 HE ARG A 38 11.695 9.284 -18.100 1.00 24.34 H new ATOM 0 HH11 ARG A 38 9.664 8.467 -20.921 1.00 32.22 H new ATOM 0 HH12 ARG A 38 10.391 6.870 -21.129 1.00 32.22 H new ATOM 0 HH21 ARG A 38 12.613 7.253 -18.376 1.00 41.32 H new ATOM 0 HH22 ARG A 38 12.073 6.183 -19.674 1.00 41.32 H new ATOM 585 N LYS A 39 10.032 14.959 -17.615 1.00 13.22 N ATOM 586 CA LYS A 39 8.903 15.824 -17.912 1.00 74.33 C ATOM 587 C LYS A 39 7.983 15.126 -18.917 1.00 3.51 C ATOM 588 O LYS A 39 8.188 13.958 -19.243 1.00 62.53 O ATOM 589 CB LYS A 39 9.388 17.199 -18.375 1.00 1.41 C ATOM 590 CG LYS A 39 10.401 17.784 -17.388 1.00 54.01 C ATOM 591 CD LYS A 39 11.405 18.689 -18.105 1.00 44.05 C ATOM 592 CE LYS A 39 12.206 19.522 -17.102 1.00 41.14 C ATOM 593 NZ LYS A 39 11.296 20.225 -16.170 1.00 34.23 N1+ ATOM 0 H LYS A 39 10.931 15.299 -17.956 1.00 13.22 H new ATOM 0 HA LYS A 39 8.315 16.006 -17.012 1.00 74.33 H new ATOM 0 HB2 LYS A 39 9.843 17.115 -19.362 1.00 1.41 H new ATOM 0 HB3 LYS A 39 8.538 17.875 -18.473 1.00 1.41 H new ATOM 0 HG2 LYS A 39 9.878 18.352 -16.619 1.00 54.01 H new ATOM 0 HG3 LYS A 39 10.930 16.976 -16.883 1.00 54.01 H new ATOM 0 HD2 LYS A 39 12.084 18.082 -18.704 1.00 44.05 H new ATOM 0 HD3 LYS A 39 10.878 19.350 -18.793 1.00 44.05 H new ATOM 0 HE2 LYS A 39 12.882 18.876 -16.542 1.00 41.14 H new ATOM 0 HE3 LYS A 39 12.824 20.247 -17.633 1.00 41.14 H new ATOM 0 HZ1 LYS A 39 11.554 21.232 -16.126 1.00 34.23 H new ATOM 0 HZ2 LYS A 39 10.316 20.133 -16.506 1.00 34.23 H new ATOM 0 HZ3 LYS A 39 11.378 19.805 -15.222 1.00 34.23 H new ATOM 606 N THR A 40 6.990 15.872 -19.378 1.00 65.31 N ATOM 607 CA THR A 40 6.038 15.340 -20.338 1.00 31.43 C ATOM 608 C THR A 40 6.585 15.472 -21.761 1.00 44.43 C ATOM 609 O THR A 40 7.671 16.012 -21.964 1.00 33.44 O ATOM 610 CB THR A 40 4.704 16.059 -20.131 1.00 11.21 C ATOM 611 OG1 THR A 40 5.002 17.427 -20.401 1.00 13.44 O ATOM 612 CG2 THR A 40 4.259 16.058 -18.667 1.00 70.11 C ATOM 0 H THR A 40 6.824 16.841 -19.105 1.00 65.31 H new ATOM 0 HA THR A 40 5.876 14.273 -20.183 1.00 31.43 H new ATOM 0 HB THR A 40 3.937 15.585 -20.744 1.00 11.21 H new ATOM 0 HG1 THR A 40 4.264 17.829 -20.905 1.00 13.44 H new ATOM 0 HG21 THR A 40 3.307 16.581 -18.576 1.00 70.11 H new ATOM 0 HG22 THR A 40 4.143 15.030 -18.323 1.00 70.11 H new ATOM 0 HG23 THR A 40 5.010 16.562 -18.058 1.00 70.11 H new ATOM 620 N GLY A 41 5.808 14.968 -22.708 1.00 74.22 N ATOM 621 CA GLY A 41 6.201 15.023 -24.106 1.00 71.51 C ATOM 622 C GLY A 41 7.704 14.782 -24.263 1.00 41.34 C ATOM 623 O GLY A 41 8.355 15.419 -25.090 1.00 43.02 O ATOM 0 H GLY A 41 4.908 14.520 -22.535 1.00 74.22 H new ATOM 0 HA2 GLY A 41 5.648 14.274 -24.673 1.00 71.51 H new ATOM 0 HA3 GLY A 41 5.939 15.996 -24.523 1.00 71.51 H new ATOM 627 N GLN A 42 8.211 13.862 -23.456 1.00 44.12 N ATOM 628 CA GLN A 42 9.624 13.529 -23.495 1.00 73.11 C ATOM 629 C GLN A 42 9.873 12.385 -24.479 1.00 50.22 C ATOM 630 O GLN A 42 10.730 12.489 -25.355 1.00 50.14 O ATOM 631 CB GLN A 42 10.143 13.176 -22.099 1.00 52.53 C ATOM 632 CG GLN A 42 10.243 14.423 -21.220 1.00 41.42 C ATOM 633 CD GLN A 42 11.051 15.521 -21.914 1.00 13.22 C ATOM 634 OE1 GLN A 42 12.265 15.590 -21.816 1.00 42.03 O ATOM 635 NE2 GLN A 42 10.311 16.373 -22.620 1.00 33.53 N ATOM 0 H GLN A 42 7.668 13.337 -22.771 1.00 44.12 H new ATOM 0 HA GLN A 42 10.174 14.404 -23.840 1.00 73.11 H new ATOM 0 HB2 GLN A 42 9.477 12.450 -21.632 1.00 52.53 H new ATOM 0 HB3 GLN A 42 11.122 12.704 -22.180 1.00 52.53 H new ATOM 0 HG2 GLN A 42 9.243 14.792 -20.991 1.00 41.42 H new ATOM 0 HG3 GLN A 42 10.713 14.166 -20.271 1.00 41.42 H new ATOM 0 HE21 GLN A 42 9.298 16.257 -22.660 1.00 33.53 H new ATOM 0 HE22 GLN A 42 10.757 17.141 -23.121 1.00 33.53 H new ATOM 644 N ALA A 43 9.109 11.316 -24.300 1.00 21.43 N ATOM 645 CA ALA A 43 9.236 10.154 -25.162 1.00 13.43 C ATOM 646 C ALA A 43 9.454 10.613 -26.604 1.00 25.42 C ATOM 647 O ALA A 43 8.504 10.981 -27.293 1.00 21.44 O ATOM 648 CB ALA A 43 7.995 9.270 -25.013 1.00 52.04 C ATOM 0 H ALA A 43 8.401 11.231 -23.571 1.00 21.43 H new ATOM 0 HA ALA A 43 10.100 9.556 -24.873 1.00 13.43 H new ATOM 0 HB1 ALA A 43 8.090 8.398 -25.660 1.00 52.04 H new ATOM 0 HB2 ALA A 43 7.902 8.945 -23.977 1.00 52.04 H new ATOM 0 HB3 ALA A 43 7.108 9.837 -25.296 1.00 52.04 H new ATOM 654 N PRO A 44 10.746 10.576 -27.029 1.00 54.23 N ATOM 655 CA PRO A 44 11.101 10.985 -28.378 1.00 32.32 C ATOM 656 C PRO A 44 10.698 9.919 -29.399 1.00 45.34 C ATOM 657 O PRO A 44 10.732 8.725 -29.102 1.00 73.41 O ATOM 658 CB PRO A 44 12.601 11.227 -28.333 1.00 53.35 C ATOM 659 CG PRO A 44 13.103 10.501 -27.095 1.00 23.34 C ATOM 660 CD PRO A 44 11.897 10.146 -26.242 1.00 50.12 C ATOM 0 HA PRO A 44 10.575 11.885 -28.697 1.00 32.32 H new ATOM 0 HB2 PRO A 44 13.085 10.846 -29.232 1.00 53.35 H new ATOM 0 HB3 PRO A 44 12.823 12.293 -28.278 1.00 53.35 H new ATOM 0 HG2 PRO A 44 13.650 9.601 -27.376 1.00 23.34 H new ATOM 0 HG3 PRO A 44 13.793 11.132 -26.536 1.00 23.34 H new ATOM 0 HD2 PRO A 44 11.859 9.076 -26.037 1.00 50.12 H new ATOM 0 HD3 PRO A 44 11.930 10.655 -25.279 1.00 50.12 H new ATOM 668 N GLY A 45 10.325 10.388 -30.581 1.00 22.12 N ATOM 669 CA GLY A 45 9.916 9.489 -31.647 1.00 73.44 C ATOM 670 C GLY A 45 8.476 9.015 -31.442 1.00 55.25 C ATOM 671 O GLY A 45 8.059 8.014 -32.023 1.00 72.31 O ATOM 0 H GLY A 45 10.297 11.378 -30.824 1.00 22.12 H new ATOM 0 HA2 GLY A 45 10.002 9.996 -32.608 1.00 73.44 H new ATOM 0 HA3 GLY A 45 10.585 8.629 -31.679 1.00 73.44 H new ATOM 675 N TYR A 46 7.755 9.756 -30.613 1.00 11.53 N ATOM 676 CA TYR A 46 6.370 9.424 -30.323 1.00 1.24 C ATOM 677 C TYR A 46 5.422 10.474 -30.904 1.00 3.31 C ATOM 678 O TYR A 46 5.826 11.607 -31.162 1.00 11.32 O ATOM 679 CB TYR A 46 6.245 9.428 -28.799 1.00 41.13 C ATOM 680 CG TYR A 46 4.913 8.882 -28.282 1.00 1.24 C ATOM 681 CD1 TYR A 46 4.293 7.838 -28.940 1.00 44.14 C ATOM 682 CD2 TYR A 46 4.330 9.432 -27.158 1.00 52.02 C ATOM 683 CE1 TYR A 46 3.040 7.323 -28.454 1.00 65.11 C ATOM 684 CE2 TYR A 46 3.076 8.917 -26.672 1.00 32.21 C ATOM 685 CZ TYR A 46 2.493 7.889 -27.343 1.00 34.24 C ATOM 686 OH TYR A 46 1.309 7.403 -26.884 1.00 1.12 O ATOM 0 H TYR A 46 8.104 10.585 -30.133 1.00 11.53 H new ATOM 0 HA TYR A 46 6.106 8.461 -30.761 1.00 1.24 H new ATOM 0 HB2 TYR A 46 7.057 8.836 -28.377 1.00 41.13 H new ATOM 0 HB3 TYR A 46 6.373 10.448 -28.437 1.00 41.13 H new ATOM 0 HD1 TYR A 46 4.749 7.408 -29.820 1.00 44.14 H new ATOM 0 HD2 TYR A 46 4.814 10.249 -26.643 1.00 52.02 H new ATOM 0 HE1 TYR A 46 2.545 6.507 -28.959 1.00 65.11 H new ATOM 0 HE2 TYR A 46 2.609 9.338 -25.794 1.00 32.21 H new ATOM 0 HH TYR A 46 1.128 6.535 -27.302 1.00 1.12 H new ATOM 696 N SER A 47 4.177 10.061 -31.094 1.00 12.14 N ATOM 697 CA SER A 47 3.167 10.952 -31.639 1.00 63.25 C ATOM 698 C SER A 47 2.233 11.430 -30.525 1.00 53.23 C ATOM 699 O SER A 47 1.028 11.188 -30.574 1.00 5.24 O ATOM 700 CB SER A 47 2.365 10.264 -32.746 1.00 53.34 C ATOM 701 OG SER A 47 3.189 9.882 -33.844 1.00 2.34 O ATOM 0 H SER A 47 3.845 9.121 -30.880 1.00 12.14 H new ATOM 0 HA SER A 47 3.672 11.814 -32.075 1.00 63.25 H new ATOM 0 HB2 SER A 47 1.870 9.382 -32.340 1.00 53.34 H new ATOM 0 HB3 SER A 47 1.582 10.936 -33.097 1.00 53.34 H new ATOM 0 HG SER A 47 2.640 9.445 -34.528 1.00 2.34 H new ATOM 707 N TYR A 48 2.825 12.099 -29.547 1.00 51.45 N ATOM 708 CA TYR A 48 2.061 12.613 -28.423 1.00 53.45 C ATOM 709 C TYR A 48 0.953 13.555 -28.898 1.00 22.32 C ATOM 710 O TYR A 48 0.698 13.665 -30.096 1.00 41.51 O ATOM 711 CB TYR A 48 3.053 13.402 -27.565 1.00 50.11 C ATOM 712 CG TYR A 48 3.619 12.612 -26.385 1.00 52.33 C ATOM 713 CD1 TYR A 48 2.769 11.929 -25.539 1.00 54.41 C ATOM 714 CD2 TYR A 48 4.982 12.583 -26.164 1.00 33.34 C ATOM 715 CE1 TYR A 48 3.303 11.185 -24.428 1.00 15.30 C ATOM 716 CE2 TYR A 48 5.516 11.838 -25.053 1.00 74.44 C ATOM 717 CZ TYR A 48 4.651 11.177 -24.239 1.00 60.15 C ATOM 718 OH TYR A 48 5.154 10.475 -23.189 1.00 3.35 O ATOM 0 H TYR A 48 3.825 12.297 -29.509 1.00 51.45 H new ATOM 0 HA TYR A 48 1.589 11.798 -27.874 1.00 53.45 H new ATOM 0 HB2 TYR A 48 3.878 13.735 -28.195 1.00 50.11 H new ATOM 0 HB3 TYR A 48 2.559 14.297 -27.187 1.00 50.11 H new ATOM 0 HD1 TYR A 48 1.703 11.953 -25.710 1.00 54.41 H new ATOM 0 HD2 TYR A 48 5.648 13.119 -26.824 1.00 33.34 H new ATOM 0 HE1 TYR A 48 2.649 10.645 -23.759 1.00 15.30 H new ATOM 0 HE2 TYR A 48 6.580 11.805 -24.871 1.00 74.44 H new ATOM 0 HH TYR A 48 6.130 10.558 -23.177 1.00 3.35 H new ATOM 728 N THR A 49 0.325 14.211 -27.933 1.00 35.11 N ATOM 729 CA THR A 49 -0.749 15.140 -28.237 1.00 64.22 C ATOM 730 C THR A 49 -0.286 16.582 -28.018 1.00 54.14 C ATOM 731 O THR A 49 0.646 16.829 -27.254 1.00 75.51 O ATOM 732 CB THR A 49 -1.962 14.756 -27.387 1.00 13.11 C ATOM 733 OG1 THR A 49 -1.481 14.817 -26.047 1.00 51.35 O ATOM 734 CG2 THR A 49 -2.365 13.291 -27.571 1.00 63.01 C ATOM 0 H THR A 49 0.540 14.117 -26.940 1.00 35.11 H new ATOM 0 HA THR A 49 -1.037 15.080 -29.286 1.00 64.22 H new ATOM 0 HB THR A 49 -2.803 15.400 -27.644 1.00 13.11 H new ATOM 0 HG1 THR A 49 -2.096 15.352 -25.503 1.00 51.35 H new ATOM 0 HG21 THR A 49 -3.230 13.070 -26.946 1.00 63.01 H new ATOM 0 HG22 THR A 49 -2.617 13.111 -28.616 1.00 63.01 H new ATOM 0 HG23 THR A 49 -1.535 12.646 -27.282 1.00 63.01 H new ATOM 742 N ALA A 50 -0.960 17.497 -28.701 1.00 24.34 N ATOM 743 CA ALA A 50 -0.629 18.907 -28.590 1.00 24.32 C ATOM 744 C ALA A 50 -0.859 19.369 -27.150 1.00 54.32 C ATOM 745 O ALA A 50 -0.410 20.446 -26.760 1.00 62.11 O ATOM 746 CB ALA A 50 -1.456 19.706 -29.598 1.00 42.13 C ATOM 0 H ALA A 50 -1.733 17.289 -29.333 1.00 24.34 H new ATOM 0 HA ALA A 50 0.422 19.074 -28.825 1.00 24.32 H new ATOM 0 HB1 ALA A 50 -1.208 20.764 -29.515 1.00 42.13 H new ATOM 0 HB2 ALA A 50 -1.234 19.359 -30.607 1.00 42.13 H new ATOM 0 HB3 ALA A 50 -2.517 19.565 -29.391 1.00 42.13 H new ATOM 752 N ALA A 51 -1.560 18.531 -26.398 1.00 13.53 N ATOM 753 CA ALA A 51 -1.856 18.840 -25.010 1.00 20.33 C ATOM 754 C ALA A 51 -0.882 18.082 -24.106 1.00 71.23 C ATOM 755 O ALA A 51 -0.802 18.354 -22.908 1.00 42.11 O ATOM 756 CB ALA A 51 -3.316 18.498 -24.711 1.00 31.52 C ATOM 0 H ALA A 51 -1.931 17.639 -26.725 1.00 13.53 H new ATOM 0 HA ALA A 51 -1.725 19.905 -24.817 1.00 20.33 H new ATOM 0 HB1 ALA A 51 -3.538 18.730 -23.669 1.00 31.52 H new ATOM 0 HB2 ALA A 51 -3.967 19.084 -25.360 1.00 31.52 H new ATOM 0 HB3 ALA A 51 -3.485 17.436 -24.890 1.00 31.52 H new ATOM 762 N ASN A 52 -0.167 17.146 -24.712 1.00 33.55 N ATOM 763 CA ASN A 52 0.798 16.347 -23.975 1.00 3.30 C ATOM 764 C ASN A 52 2.013 17.212 -23.631 1.00 32.21 C ATOM 765 O ASN A 52 2.650 17.008 -22.598 1.00 0.33 O ATOM 766 CB ASN A 52 1.283 15.161 -24.812 1.00 62.11 C ATOM 767 CG ASN A 52 2.394 14.399 -24.088 1.00 74.35 C ATOM 768 OD1 ASN A 52 3.564 14.741 -24.155 1.00 73.55 O ATOM 769 ND2 ASN A 52 1.966 13.348 -23.393 1.00 24.25 N ATOM 0 H ASN A 52 -0.236 16.923 -25.705 1.00 33.55 H new ATOM 0 HA ASN A 52 0.312 15.977 -23.072 1.00 3.30 H new ATOM 0 HB2 ASN A 52 0.449 14.489 -25.015 1.00 62.11 H new ATOM 0 HB3 ASN A 52 1.649 15.516 -25.775 1.00 62.11 H new ATOM 0 HD21 ASN A 52 2.631 12.774 -22.875 1.00 24.25 H new ATOM 0 HD22 ASN A 52 0.973 13.116 -23.379 1.00 24.25 H new ATOM 776 N LYS A 53 2.296 18.156 -24.514 1.00 51.52 N ATOM 777 CA LYS A 53 3.423 19.053 -24.316 1.00 63.12 C ATOM 778 C LYS A 53 2.944 20.316 -23.598 1.00 71.04 C ATOM 779 O LYS A 53 3.645 20.848 -22.738 1.00 34.03 O ATOM 780 CB LYS A 53 4.126 19.331 -25.646 1.00 51.14 C ATOM 781 CG LYS A 53 4.439 18.028 -26.385 1.00 72.33 C ATOM 782 CD LYS A 53 3.391 17.743 -27.462 1.00 61.33 C ATOM 783 CE LYS A 53 3.832 18.303 -28.816 1.00 25.12 C ATOM 784 NZ LYS A 53 2.823 17.999 -29.856 1.00 11.21 N1+ ATOM 0 H LYS A 53 1.765 18.321 -25.369 1.00 51.52 H new ATOM 0 HA LYS A 53 4.173 18.587 -23.676 1.00 63.12 H new ATOM 0 HB2 LYS A 53 3.495 19.964 -26.270 1.00 51.14 H new ATOM 0 HB3 LYS A 53 5.049 19.881 -25.465 1.00 51.14 H new ATOM 0 HG2 LYS A 53 5.427 18.093 -26.842 1.00 72.33 H new ATOM 0 HG3 LYS A 53 4.470 17.202 -25.675 1.00 72.33 H new ATOM 0 HD2 LYS A 53 3.231 16.668 -27.544 1.00 61.33 H new ATOM 0 HD3 LYS A 53 2.438 18.186 -27.174 1.00 61.33 H new ATOM 0 HE2 LYS A 53 3.973 19.381 -28.742 1.00 25.12 H new ATOM 0 HE3 LYS A 53 4.794 17.874 -29.098 1.00 25.12 H new ATOM 0 HZ1 LYS A 53 3.304 17.737 -30.740 1.00 11.21 H new ATOM 0 HZ2 LYS A 53 2.225 17.209 -29.539 1.00 11.21 H new ATOM 0 HZ3 LYS A 53 2.230 18.837 -30.020 1.00 11.21 H new ATOM 797 N ASN A 54 1.754 20.759 -23.976 1.00 23.11 N ATOM 798 CA ASN A 54 1.174 21.949 -23.378 1.00 62.43 C ATOM 799 C ASN A 54 1.457 21.949 -21.875 1.00 74.05 C ATOM 800 O ASN A 54 2.166 22.819 -21.372 1.00 24.23 O ATOM 801 CB ASN A 54 -0.343 21.981 -23.575 1.00 40.12 C ATOM 802 CG ASN A 54 -0.706 22.556 -24.945 1.00 73.51 C ATOM 803 OD1 ASN A 54 0.121 23.100 -25.659 1.00 23.41 O ATOM 804 ND2 ASN A 54 -1.986 22.405 -25.273 1.00 32.23 N ATOM 0 H ASN A 54 1.176 20.315 -24.689 1.00 23.11 H new ATOM 0 HA ASN A 54 1.618 22.820 -23.860 1.00 62.43 H new ATOM 0 HB2 ASN A 54 -0.747 20.973 -23.481 1.00 40.12 H new ATOM 0 HB3 ASN A 54 -0.803 22.583 -22.791 1.00 40.12 H new ATOM 0 HD21 ASN A 54 -2.328 22.754 -26.168 1.00 32.23 H new ATOM 0 HD22 ASN A 54 -2.626 21.940 -24.629 1.00 32.23 H new ATOM 811 N LYS A 55 0.886 20.963 -21.198 1.00 72.24 N ATOM 812 CA LYS A 55 1.067 20.837 -19.762 1.00 1.14 C ATOM 813 C LYS A 55 2.520 21.156 -19.406 1.00 53.42 C ATOM 814 O LYS A 55 2.819 22.244 -18.916 1.00 12.22 O ATOM 815 CB LYS A 55 0.604 19.461 -19.281 1.00 73.04 C ATOM 816 CG LYS A 55 -0.896 19.462 -18.979 1.00 64.50 C ATOM 817 CD LYS A 55 -1.233 20.473 -17.881 1.00 75.50 C ATOM 818 CE LYS A 55 -0.163 20.474 -16.789 1.00 64.34 C ATOM 819 NZ LYS A 55 -0.602 21.287 -15.633 1.00 3.42 N1+ ATOM 0 H LYS A 55 0.297 20.244 -21.618 1.00 72.24 H new ATOM 0 HA LYS A 55 0.443 21.559 -19.235 1.00 1.14 H new ATOM 0 HB2 LYS A 55 0.825 18.712 -20.042 1.00 73.04 H new ATOM 0 HB3 LYS A 55 1.159 19.179 -18.386 1.00 73.04 H new ATOM 0 HG2 LYS A 55 -1.453 19.704 -19.884 1.00 64.50 H new ATOM 0 HG3 LYS A 55 -1.209 18.465 -18.669 1.00 64.50 H new ATOM 0 HD2 LYS A 55 -1.317 21.470 -18.313 1.00 75.50 H new ATOM 0 HD3 LYS A 55 -2.202 20.232 -17.445 1.00 75.50 H new ATOM 0 HE2 LYS A 55 0.037 19.452 -16.467 1.00 64.34 H new ATOM 0 HE3 LYS A 55 0.771 20.872 -17.187 1.00 64.34 H new ATOM 0 HZ1 LYS A 55 0.137 21.277 -14.901 1.00 3.42 H new ATOM 0 HZ2 LYS A 55 -0.771 22.266 -15.941 1.00 3.42 H new ATOM 0 HZ3 LYS A 55 -1.481 20.890 -15.244 1.00 3.42 H new ATOM 832 N GLY A 56 3.386 20.187 -19.665 1.00 41.10 N ATOM 833 CA GLY A 56 4.801 20.350 -19.379 1.00 23.55 C ATOM 834 C GLY A 56 5.055 20.372 -17.869 1.00 73.03 C ATOM 835 O GLY A 56 5.097 21.438 -17.258 1.00 71.12 O ATOM 0 H GLY A 56 3.134 19.285 -20.070 1.00 41.10 H new ATOM 0 HA2 GLY A 56 5.364 19.536 -19.835 1.00 23.55 H new ATOM 0 HA3 GLY A 56 5.162 21.276 -19.826 1.00 23.55 H new ATOM 839 N ILE A 57 5.219 19.181 -17.313 1.00 34.25 N ATOM 840 CA ILE A 57 5.468 19.049 -15.887 1.00 4.20 C ATOM 841 C ILE A 57 6.338 17.815 -15.638 1.00 44.42 C ATOM 842 O ILE A 57 6.436 16.937 -16.495 1.00 10.04 O ATOM 843 CB ILE A 57 4.150 19.040 -15.111 1.00 10.34 C ATOM 844 CG1 ILE A 57 3.127 18.120 -15.780 1.00 23.30 C ATOM 845 CG2 ILE A 57 3.611 20.460 -14.929 1.00 35.13 C ATOM 846 CD1 ILE A 57 3.397 16.655 -15.432 1.00 51.13 C ATOM 0 H ILE A 57 5.184 18.299 -17.824 1.00 34.25 H new ATOM 0 HA ILE A 57 6.023 19.911 -15.516 1.00 4.20 H new ATOM 0 HB ILE A 57 4.342 18.639 -14.116 1.00 10.34 H new ATOM 0 HG12 ILE A 57 2.122 18.394 -15.460 1.00 23.30 H new ATOM 0 HG13 ILE A 57 3.165 18.254 -16.861 1.00 23.30 H new ATOM 0 HG21 ILE A 57 2.673 20.425 -14.374 1.00 35.13 H new ATOM 0 HG22 ILE A 57 4.337 21.057 -14.377 1.00 35.13 H new ATOM 0 HG23 ILE A 57 3.438 20.911 -15.906 1.00 35.13 H new ATOM 0 HD11 ILE A 57 2.656 16.022 -15.920 1.00 51.13 H new ATOM 0 HD12 ILE A 57 4.394 16.377 -15.775 1.00 51.13 H new ATOM 0 HD13 ILE A 57 3.334 16.520 -14.352 1.00 51.13 H new ATOM 858 N ILE A 58 6.945 17.787 -14.461 1.00 31.21 N ATOM 859 CA ILE A 58 7.803 16.675 -14.088 1.00 43.43 C ATOM 860 C ILE A 58 6.962 15.597 -13.400 1.00 60.14 C ATOM 861 O ILE A 58 6.470 15.802 -12.292 1.00 21.20 O ATOM 862 CB ILE A 58 8.982 17.166 -13.246 1.00 45.12 C ATOM 863 CG1 ILE A 58 10.076 17.764 -14.132 1.00 53.42 C ATOM 864 CG2 ILE A 58 9.518 16.049 -12.348 1.00 60.01 C ATOM 865 CD1 ILE A 58 11.411 17.830 -13.385 1.00 11.43 C ATOM 0 H ILE A 58 6.860 18.516 -13.753 1.00 31.21 H new ATOM 0 HA ILE A 58 8.243 16.219 -14.975 1.00 43.43 H new ATOM 0 HB ILE A 58 8.627 17.962 -12.591 1.00 45.12 H new ATOM 0 HG12 ILE A 58 10.189 17.162 -15.033 1.00 53.42 H new ATOM 0 HG13 ILE A 58 9.784 18.764 -14.452 1.00 53.42 H new ATOM 0 HG21 ILE A 58 10.356 16.425 -11.760 1.00 60.01 H new ATOM 0 HG22 ILE A 58 8.728 15.710 -11.678 1.00 60.01 H new ATOM 0 HG23 ILE A 58 9.853 15.215 -12.965 1.00 60.01 H new ATOM 0 HD11 ILE A 58 12.172 18.259 -14.037 1.00 11.43 H new ATOM 0 HD12 ILE A 58 11.301 18.453 -12.497 1.00 11.43 H new ATOM 0 HD13 ILE A 58 11.712 16.825 -13.088 1.00 11.43 H new ATOM 877 N TRP A 59 6.825 14.471 -14.086 1.00 42.03 N ATOM 878 CA TRP A 59 6.053 13.361 -13.555 1.00 53.42 C ATOM 879 C TRP A 59 6.675 12.949 -12.219 1.00 35.14 C ATOM 880 O TRP A 59 7.782 13.371 -11.889 1.00 11.40 O ATOM 881 CB TRP A 59 5.982 12.211 -14.562 1.00 61.43 C ATOM 882 CG TRP A 59 5.166 12.531 -15.815 1.00 4.33 C ATOM 883 CD1 TRP A 59 5.573 12.511 -17.092 1.00 71.34 C ATOM 884 CD2 TRP A 59 3.779 12.924 -15.861 1.00 13.24 C ATOM 885 NE1 TRP A 59 4.553 12.859 -17.954 1.00 20.21 N ATOM 886 CE2 TRP A 59 3.426 13.119 -17.182 1.00 13.32 C ATOM 887 CE3 TRP A 59 2.850 13.108 -14.821 1.00 30.40 C ATOM 888 CZ2 TRP A 59 2.144 13.508 -17.584 1.00 41.54 C ATOM 889 CZ3 TRP A 59 1.572 13.497 -15.240 1.00 15.13 C ATOM 890 CH2 TRP A 59 1.202 13.698 -16.564 1.00 21.05 C ATOM 0 H TRP A 59 7.236 14.304 -15.005 1.00 42.03 H new ATOM 0 HA TRP A 59 5.019 13.659 -13.380 1.00 53.42 H new ATOM 0 HB2 TRP A 59 6.995 11.940 -14.860 1.00 61.43 H new ATOM 0 HB3 TRP A 59 5.549 11.339 -14.072 1.00 61.43 H new ATOM 0 HD1 TRP A 59 6.574 12.255 -17.407 1.00 71.34 H new ATOM 0 HE1 TRP A 59 4.614 12.915 -18.971 1.00 20.21 H new ATOM 0 HE3 TRP A 59 3.103 12.961 -13.781 1.00 30.40 H new ATOM 0 HZ2 TRP A 59 1.894 13.654 -18.624 1.00 41.54 H new ATOM 0 HZ3 TRP A 59 0.820 13.652 -14.480 1.00 15.13 H new ATOM 0 HH2 TRP A 59 0.193 13.999 -16.806 1.00 21.05 H new ATOM 901 N GLY A 60 5.936 12.128 -11.487 1.00 53.12 N ATOM 902 CA GLY A 60 6.401 11.654 -10.194 1.00 65.12 C ATOM 903 C GLY A 60 5.252 11.049 -9.386 1.00 54.35 C ATOM 904 O GLY A 60 4.427 10.313 -9.927 1.00 52.13 O ATOM 0 H GLY A 60 5.019 11.779 -11.765 1.00 53.12 H new ATOM 0 HA2 GLY A 60 7.183 10.908 -10.336 1.00 65.12 H new ATOM 0 HA3 GLY A 60 6.846 12.480 -9.638 1.00 65.12 H new ATOM 908 N GLU A 61 5.233 11.381 -8.104 1.00 1.21 N ATOM 909 CA GLU A 61 4.198 10.880 -7.216 1.00 74.52 C ATOM 910 C GLU A 61 3.001 11.833 -7.204 1.00 21.13 C ATOM 911 O GLU A 61 1.854 11.392 -7.155 1.00 72.12 O ATOM 912 CB GLU A 61 4.744 10.669 -5.801 1.00 44.23 C ATOM 913 CG GLU A 61 5.784 9.547 -5.777 1.00 1.31 C ATOM 914 CD GLU A 61 6.747 9.717 -4.600 1.00 23.15 C ATOM 915 OE1 GLU A 61 6.324 10.122 -3.507 1.00 64.15 O ATOM 916 OE2 GLU A 61 7.974 9.411 -4.851 1.00 43.33 O1- ATOM 0 H GLU A 61 5.918 11.991 -7.659 1.00 1.21 H new ATOM 0 HA GLU A 61 3.864 9.912 -7.590 1.00 74.52 H new ATOM 0 HB2 GLU A 61 5.193 11.594 -5.439 1.00 44.23 H new ATOM 0 HB3 GLU A 61 3.925 10.426 -5.124 1.00 44.23 H new ATOM 0 HG2 GLU A 61 5.282 8.582 -5.704 1.00 1.31 H new ATOM 0 HG3 GLU A 61 6.344 9.545 -6.712 1.00 1.31 H new ATOM 924 N ASP A 62 3.309 13.120 -7.250 1.00 52.34 N ATOM 925 CA ASP A 62 2.273 14.139 -7.245 1.00 22.22 C ATOM 926 C ASP A 62 1.615 14.196 -8.625 1.00 44.15 C ATOM 927 O ASP A 62 0.444 13.851 -8.773 1.00 22.13 O ATOM 928 CB ASP A 62 2.859 15.520 -6.943 1.00 1.41 C ATOM 929 CG ASP A 62 3.430 15.685 -5.534 1.00 52.20 C ATOM 930 OD1 ASP A 62 3.090 14.926 -4.614 1.00 2.01 O ATOM 931 OD2 ASP A 62 4.271 16.654 -5.396 1.00 21.24 O1- ATOM 0 H ASP A 62 4.262 13.481 -7.291 1.00 52.34 H new ATOM 0 HA ASP A 62 1.548 13.879 -6.474 1.00 22.22 H new ATOM 0 HB2 ASP A 62 3.648 15.729 -7.665 1.00 1.41 H new ATOM 0 HB3 ASP A 62 2.082 16.269 -7.094 1.00 1.41 H new ATOM 937 N THR A 63 2.397 14.635 -9.601 1.00 72.52 N ATOM 938 CA THR A 63 1.905 14.741 -10.964 1.00 21.51 C ATOM 939 C THR A 63 0.996 13.558 -11.297 1.00 21.32 C ATOM 940 O THR A 63 0.008 13.711 -12.015 1.00 40.52 O ATOM 941 CB THR A 63 3.113 14.861 -11.895 1.00 0.41 C ATOM 942 OG1 THR A 63 3.987 13.821 -11.464 1.00 52.45 O ATOM 943 CG2 THR A 63 3.913 16.143 -11.654 1.00 31.44 C ATOM 0 H THR A 63 3.368 14.921 -9.475 1.00 72.52 H new ATOM 0 HA THR A 63 1.288 15.630 -11.093 1.00 21.51 H new ATOM 0 HB THR A 63 2.777 14.832 -12.932 1.00 0.41 H new ATOM 0 HG1 THR A 63 4.650 14.188 -10.843 1.00 52.45 H new ATOM 0 HG21 THR A 63 4.759 16.178 -12.341 1.00 31.44 H new ATOM 0 HG22 THR A 63 3.272 17.009 -11.822 1.00 31.44 H new ATOM 0 HG23 THR A 63 4.278 16.156 -10.627 1.00 31.44 H new ATOM 951 N LEU A 64 1.362 12.403 -10.761 1.00 13.22 N ATOM 952 CA LEU A 64 0.591 11.193 -10.992 1.00 63.53 C ATOM 953 C LEU A 64 -0.634 11.191 -10.077 1.00 64.34 C ATOM 954 O LEU A 64 -1.769 11.149 -10.552 1.00 55.10 O ATOM 955 CB LEU A 64 1.477 9.955 -10.836 1.00 44.42 C ATOM 956 CG LEU A 64 2.566 9.772 -11.896 1.00 60.21 C ATOM 957 CD1 LEU A 64 3.362 8.489 -11.647 1.00 64.04 C ATOM 958 CD2 LEU A 64 1.972 9.814 -13.305 1.00 52.11 C ATOM 0 H LEU A 64 2.182 12.279 -10.167 1.00 13.22 H new ATOM 0 HA LEU A 64 0.223 11.166 -12.018 1.00 63.53 H new ATOM 0 HB2 LEU A 64 1.954 9.995 -9.857 1.00 44.42 H new ATOM 0 HB3 LEU A 64 0.838 9.072 -10.844 1.00 44.42 H new ATOM 0 HG LEU A 64 3.264 10.605 -11.817 1.00 60.21 H new ATOM 0 HD11 LEU A 64 4.129 8.382 -12.414 1.00 64.04 H new ATOM 0 HD12 LEU A 64 3.834 8.538 -10.666 1.00 64.04 H new ATOM 0 HD13 LEU A 64 2.690 7.631 -11.684 1.00 64.04 H new ATOM 0 HD21 LEU A 64 2.767 9.682 -14.039 1.00 52.11 H new ATOM 0 HD22 LEU A 64 1.240 9.014 -13.415 1.00 52.11 H new ATOM 0 HD23 LEU A 64 1.486 10.776 -13.466 1.00 52.11 H new ATOM 970 N MET A 65 -0.366 11.237 -8.780 1.00 33.24 N ATOM 971 CA MET A 65 -1.432 11.242 -7.793 1.00 54.13 C ATOM 972 C MET A 65 -2.622 12.074 -8.277 1.00 25.33 C ATOM 973 O MET A 65 -3.767 11.787 -7.930 1.00 22.02 O ATOM 974 CB MET A 65 -0.908 11.817 -6.476 1.00 42.51 C ATOM 975 CG MET A 65 -0.176 10.747 -5.664 1.00 50.02 C ATOM 976 SD MET A 65 -1.316 9.937 -4.555 1.00 13.13 S ATOM 977 CE MET A 65 -2.136 8.840 -5.700 1.00 15.21 C ATOM 0 H MET A 65 0.576 11.271 -8.390 1.00 33.24 H new ATOM 0 HA MET A 65 -1.767 10.216 -7.642 1.00 54.13 H new ATOM 0 HB2 MET A 65 -0.233 12.648 -6.681 1.00 42.51 H new ATOM 0 HB3 MET A 65 -1.738 12.216 -5.893 1.00 42.51 H new ATOM 0 HG2 MET A 65 0.275 10.015 -6.334 1.00 50.02 H new ATOM 0 HG3 MET A 65 0.636 11.201 -5.096 1.00 50.02 H new ATOM 0 HE1 MET A 65 -2.488 7.956 -5.168 1.00 15.21 H new ATOM 0 HE2 MET A 65 -2.984 9.354 -6.152 1.00 15.21 H new ATOM 0 HE3 MET A 65 -1.437 8.539 -6.480 1.00 15.21 H new ATOM 987 N GLU A 66 -2.310 13.090 -9.069 1.00 74.14 N ATOM 988 CA GLU A 66 -3.340 13.965 -9.603 1.00 73.33 C ATOM 989 C GLU A 66 -3.865 13.419 -10.932 1.00 2.43 C ATOM 990 O GLU A 66 -5.074 13.358 -11.147 1.00 72.31 O ATOM 991 CB GLU A 66 -2.814 15.393 -9.767 1.00 53.20 C ATOM 992 CG GLU A 66 -3.957 16.409 -9.702 1.00 12.14 C ATOM 993 CD GLU A 66 -4.309 16.747 -8.252 1.00 45.11 C ATOM 994 OE1 GLU A 66 -3.815 17.746 -7.711 1.00 41.11 O ATOM 995 OE2 GLU A 66 -5.131 15.928 -7.687 1.00 22.52 O1- ATOM 0 H GLU A 66 -1.359 13.326 -9.353 1.00 74.14 H new ATOM 0 HA GLU A 66 -4.167 13.995 -8.894 1.00 73.33 H new ATOM 0 HB2 GLU A 66 -2.086 15.608 -8.985 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -2.294 15.486 -10.720 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -3.671 17.318 -10.232 1.00 12.14 H new ATOM 0 HG3 GLU A 66 -4.834 16.007 -10.209 1.00 12.14 H new ATOM 1003 N TYR A 67 -2.930 13.036 -11.789 1.00 23.00 N ATOM 1004 CA TYR A 67 -3.283 12.496 -13.091 1.00 3.25 C ATOM 1005 C TYR A 67 -4.158 11.249 -12.948 1.00 54.14 C ATOM 1006 O TYR A 67 -5.277 11.209 -13.459 1.00 20.25 O ATOM 1007 CB TYR A 67 -1.963 12.106 -13.758 1.00 71.14 C ATOM 1008 CG TYR A 67 -2.096 11.747 -15.238 1.00 24.31 C ATOM 1009 CD1 TYR A 67 -2.432 12.720 -16.158 1.00 64.21 C ATOM 1010 CD2 TYR A 67 -1.881 10.449 -15.656 1.00 40.42 C ATOM 1011 CE1 TYR A 67 -2.559 12.381 -17.552 1.00 44.34 C ATOM 1012 CE2 TYR A 67 -2.007 10.111 -17.050 1.00 20.05 C ATOM 1013 CZ TYR A 67 -2.339 11.093 -17.929 1.00 2.03 C ATOM 1014 OH TYR A 67 -2.459 10.774 -19.246 1.00 60.35 O ATOM 0 H TYR A 67 -1.928 13.089 -11.607 1.00 23.00 H new ATOM 0 HA TYR A 67 -3.843 13.229 -13.672 1.00 3.25 H new ATOM 0 HB2 TYR A 67 -1.259 12.932 -13.657 1.00 71.14 H new ATOM 0 HB3 TYR A 67 -1.536 11.256 -13.226 1.00 71.14 H new ATOM 0 HD1 TYR A 67 -2.600 13.736 -15.832 1.00 64.21 H new ATOM 0 HD2 TYR A 67 -1.618 9.687 -14.937 1.00 40.42 H new ATOM 0 HE1 TYR A 67 -2.823 13.133 -18.281 1.00 44.34 H new ATOM 0 HE2 TYR A 67 -1.841 9.099 -17.390 1.00 20.05 H new ATOM 0 HH TYR A 67 -3.197 10.140 -19.363 1.00 60.35 H new ATOM 1024 N LEU A 68 -3.615 10.260 -12.253 1.00 23.24 N ATOM 1025 CA LEU A 68 -4.331 9.015 -12.037 1.00 1.14 C ATOM 1026 C LEU A 68 -5.801 9.322 -11.743 1.00 70.03 C ATOM 1027 O LEU A 68 -6.695 8.708 -12.323 1.00 54.01 O ATOM 1028 CB LEU A 68 -3.647 8.184 -10.950 1.00 71.15 C ATOM 1029 CG LEU A 68 -2.440 7.357 -11.398 1.00 40.05 C ATOM 1030 CD1 LEU A 68 -2.885 6.105 -12.157 1.00 22.43 C ATOM 1031 CD2 LEU A 68 -1.466 8.207 -12.216 1.00 54.34 C ATOM 0 H LEU A 68 -2.687 10.296 -11.832 1.00 23.24 H new ATOM 0 HA LEU A 68 -4.307 8.401 -12.937 1.00 1.14 H new ATOM 0 HB2 LEU A 68 -3.327 8.856 -10.154 1.00 71.15 H new ATOM 0 HB3 LEU A 68 -4.385 7.508 -10.518 1.00 71.15 H new ATOM 0 HG LEU A 68 -1.906 7.022 -10.509 1.00 40.05 H new ATOM 0 HD11 LEU A 68 -2.008 5.535 -12.464 1.00 22.43 H new ATOM 0 HD12 LEU A 68 -3.509 5.490 -11.509 1.00 22.43 H new ATOM 0 HD13 LEU A 68 -3.455 6.397 -13.039 1.00 22.43 H new ATOM 0 HD21 LEU A 68 -0.617 7.595 -12.522 1.00 54.34 H new ATOM 0 HD22 LEU A 68 -1.973 8.592 -13.101 1.00 54.34 H new ATOM 0 HD23 LEU A 68 -1.112 9.041 -11.609 1.00 54.34 H new ATOM 1043 N GLU A 69 -6.005 10.272 -10.843 1.00 20.13 N ATOM 1044 CA GLU A 69 -7.351 10.668 -10.464 1.00 44.21 C ATOM 1045 C GLU A 69 -8.122 11.167 -11.688 1.00 21.20 C ATOM 1046 O GLU A 69 -9.090 10.539 -12.114 1.00 32.34 O ATOM 1047 CB GLU A 69 -7.321 11.731 -9.364 1.00 23.33 C ATOM 1048 CG GLU A 69 -8.734 12.050 -8.872 1.00 33.31 C ATOM 1049 CD GLU A 69 -8.692 12.860 -7.574 1.00 75.21 C ATOM 1050 OE1 GLU A 69 -8.951 12.312 -6.493 1.00 44.32 O ATOM 1051 OE2 GLU A 69 -8.377 14.103 -7.718 1.00 54.32 O1- ATOM 0 H GLU A 69 -5.261 10.780 -10.365 1.00 20.13 H new ATOM 0 HA GLU A 69 -7.867 9.794 -10.065 1.00 44.21 H new ATOM 0 HB2 GLU A 69 -6.712 11.380 -8.531 1.00 23.33 H new ATOM 0 HB3 GLU A 69 -6.850 12.638 -9.743 1.00 23.33 H new ATOM 0 HG2 GLU A 69 -9.272 12.610 -9.637 1.00 33.31 H new ATOM 0 HG3 GLU A 69 -9.284 11.123 -8.709 1.00 33.31 H new ATOM 1059 N ASN A 70 -7.662 12.289 -12.220 1.00 12.20 N ATOM 1060 CA ASN A 70 -8.296 12.879 -13.387 1.00 10.35 C ATOM 1061 C ASN A 70 -7.225 13.234 -14.420 1.00 50.13 C ATOM 1062 O ASN A 70 -6.698 14.346 -14.418 1.00 4.21 O ATOM 1063 CB ASN A 70 -9.041 14.164 -13.019 1.00 54.31 C ATOM 1064 CG ASN A 70 -10.245 14.383 -13.936 1.00 33.25 C ATOM 1065 OD1 ASN A 70 -10.472 13.655 -14.889 1.00 62.01 O ATOM 1066 ND2 ASN A 70 -11.001 15.423 -13.599 1.00 64.01 N ATOM 0 H ASN A 70 -6.858 12.806 -11.865 1.00 12.20 H new ATOM 0 HA ASN A 70 -9.004 12.154 -13.788 1.00 10.35 H new ATOM 0 HB2 ASN A 70 -9.374 14.111 -11.982 1.00 54.31 H new ATOM 0 HB3 ASN A 70 -8.364 15.015 -13.093 1.00 54.31 H new ATOM 0 HD21 ASN A 70 -11.828 15.652 -14.150 1.00 64.01 H new ATOM 0 HD22 ASN A 70 -10.754 15.992 -12.789 1.00 64.01 H new ATOM 1073 N PRO A 71 -6.925 12.242 -15.300 1.00 2.03 N ATOM 1074 CA PRO A 71 -5.926 12.436 -16.337 1.00 62.33 C ATOM 1075 C PRO A 71 -6.469 13.319 -17.463 1.00 21.13 C ATOM 1076 O PRO A 71 -5.824 14.287 -17.863 1.00 13.34 O ATOM 1077 CB PRO A 71 -5.562 11.036 -16.803 1.00 51.50 C ATOM 1078 CG PRO A 71 -6.699 10.137 -16.344 1.00 20.32 C ATOM 1079 CD PRO A 71 -7.528 10.912 -15.333 1.00 43.43 C ATOM 0 HA PRO A 71 -5.042 12.962 -15.975 1.00 62.33 H new ATOM 0 HB2 PRO A 71 -5.450 11.002 -17.887 1.00 51.50 H new ATOM 0 HB3 PRO A 71 -4.613 10.716 -16.374 1.00 51.50 H new ATOM 0 HG2 PRO A 71 -7.314 9.837 -17.192 1.00 20.32 H new ATOM 0 HG3 PRO A 71 -6.307 9.224 -15.896 1.00 20.32 H new ATOM 0 HD2 PRO A 71 -8.575 10.959 -15.633 1.00 43.43 H new ATOM 0 HD3 PRO A 71 -7.498 10.439 -14.351 1.00 43.43 H new ATOM 1087 N LYS A 72 -7.648 12.953 -17.942 1.00 52.22 N ATOM 1088 CA LYS A 72 -8.286 13.700 -19.013 1.00 43.01 C ATOM 1089 C LYS A 72 -8.143 15.198 -18.741 1.00 54.30 C ATOM 1090 O LYS A 72 -7.804 15.966 -19.639 1.00 52.53 O ATOM 1091 CB LYS A 72 -9.735 13.244 -19.195 1.00 3.34 C ATOM 1092 CG LYS A 72 -10.550 13.485 -17.924 1.00 13.21 C ATOM 1093 CD LYS A 72 -11.674 12.456 -17.789 1.00 21.22 C ATOM 1094 CE LYS A 72 -12.711 12.627 -18.901 1.00 74.53 C ATOM 1095 NZ LYS A 72 -13.660 13.710 -18.561 1.00 65.43 N1+ ATOM 0 H LYS A 72 -8.179 12.149 -17.608 1.00 52.22 H new ATOM 0 HA LYS A 72 -7.791 13.500 -19.963 1.00 43.01 H new ATOM 0 HB2 LYS A 72 -10.187 13.782 -20.028 1.00 3.34 H new ATOM 0 HB3 LYS A 72 -9.757 12.184 -19.450 1.00 3.34 H new ATOM 0 HG2 LYS A 72 -9.897 13.431 -17.053 1.00 13.21 H new ATOM 0 HG3 LYS A 72 -10.972 14.490 -17.944 1.00 13.21 H new ATOM 0 HD2 LYS A 72 -11.257 11.450 -17.827 1.00 21.22 H new ATOM 0 HD3 LYS A 72 -12.156 12.564 -16.817 1.00 21.22 H new ATOM 0 HE2 LYS A 72 -12.210 12.856 -19.842 1.00 74.53 H new ATOM 0 HE3 LYS A 72 -13.253 11.693 -19.048 1.00 74.53 H new ATOM 0 HZ1 LYS A 72 -14.357 13.813 -19.326 1.00 65.43 H new ATOM 0 HZ2 LYS A 72 -14.151 13.476 -17.674 1.00 65.43 H new ATOM 0 HZ3 LYS A 72 -13.140 14.603 -18.444 1.00 65.43 H new ATOM 1108 N LYS A 73 -8.407 15.569 -17.496 1.00 54.43 N ATOM 1109 CA LYS A 73 -8.312 16.961 -17.094 1.00 14.10 C ATOM 1110 C LYS A 73 -6.852 17.412 -17.172 1.00 65.14 C ATOM 1111 O LYS A 73 -6.518 18.319 -17.932 1.00 73.42 O ATOM 1112 CB LYS A 73 -8.946 17.166 -15.717 1.00 44.31 C ATOM 1113 CG LYS A 73 -10.455 17.388 -15.835 1.00 44.45 C ATOM 1114 CD LYS A 73 -10.981 18.218 -14.661 1.00 21.13 C ATOM 1115 CE LYS A 73 -12.508 18.302 -14.690 1.00 32.30 C ATOM 1116 NZ LYS A 73 -12.962 19.083 -15.862 1.00 11.51 N1+ ATOM 0 H LYS A 73 -8.687 14.929 -16.753 1.00 54.43 H new ATOM 0 HA LYS A 73 -8.878 17.594 -17.777 1.00 14.10 H new ATOM 0 HB2 LYS A 73 -8.751 16.296 -15.090 1.00 44.31 H new ATOM 0 HB3 LYS A 73 -8.486 18.023 -15.225 1.00 44.31 H new ATOM 0 HG2 LYS A 73 -10.679 17.896 -16.773 1.00 44.45 H new ATOM 0 HG3 LYS A 73 -10.967 16.426 -15.863 1.00 44.45 H new ATOM 0 HD2 LYS A 73 -10.656 17.772 -13.721 1.00 21.13 H new ATOM 0 HD3 LYS A 73 -10.557 19.221 -14.702 1.00 21.13 H new ATOM 0 HE2 LYS A 73 -12.933 17.299 -14.728 1.00 32.30 H new ATOM 0 HE3 LYS A 73 -12.870 18.767 -13.773 1.00 32.30 H new ATOM 0 HZ1 LYS A 73 -13.987 19.246 -15.795 1.00 11.51 H new ATOM 0 HZ2 LYS A 73 -12.467 19.997 -15.883 1.00 11.51 H new ATOM 0 HZ3 LYS A 73 -12.752 18.555 -16.733 1.00 11.51 H new ATOM 1129 N TYR A 74 -6.021 16.756 -16.375 1.00 0.35 N ATOM 1130 CA TYR A 74 -4.604 17.078 -16.344 1.00 13.35 C ATOM 1131 C TYR A 74 -4.088 17.417 -17.744 1.00 21.32 C ATOM 1132 O TYR A 74 -3.424 18.434 -17.936 1.00 50.24 O ATOM 1133 CB TYR A 74 -3.896 15.817 -15.843 1.00 41.13 C ATOM 1134 CG TYR A 74 -2.529 16.081 -15.212 1.00 75.44 C ATOM 1135 CD1 TYR A 74 -1.490 16.555 -15.986 1.00 53.12 C ATOM 1136 CD2 TYR A 74 -2.333 15.845 -13.866 1.00 25.24 C ATOM 1137 CE1 TYR A 74 -0.202 16.803 -15.392 1.00 44.42 C ATOM 1138 CE2 TYR A 74 -1.046 16.092 -13.271 1.00 2.04 C ATOM 1139 CZ TYR A 74 -0.044 16.560 -14.063 1.00 54.11 C ATOM 1140 OH TYR A 74 1.173 16.794 -13.502 1.00 35.30 O ATOM 0 H TYR A 74 -6.302 16.003 -15.746 1.00 0.35 H new ATOM 0 HA TYR A 74 -4.420 17.942 -15.705 1.00 13.35 H new ATOM 0 HB2 TYR A 74 -4.533 15.322 -15.111 1.00 41.13 H new ATOM 0 HB3 TYR A 74 -3.773 15.126 -16.677 1.00 41.13 H new ATOM 0 HD1 TYR A 74 -1.643 16.740 -17.039 1.00 53.12 H new ATOM 0 HD2 TYR A 74 -3.146 15.475 -13.259 1.00 25.24 H new ATOM 0 HE1 TYR A 74 0.619 17.173 -15.988 1.00 44.42 H new ATOM 0 HE2 TYR A 74 -0.880 15.910 -12.220 1.00 2.04 H new ATOM 0 HH TYR A 74 1.062 17.340 -12.696 1.00 35.30 H new ATOM 1150 N ILE A 75 -4.413 16.543 -18.686 1.00 53.34 N ATOM 1151 CA ILE A 75 -3.990 16.737 -20.064 1.00 45.04 C ATOM 1152 C ILE A 75 -5.223 16.953 -20.945 1.00 31.42 C ATOM 1153 O ILE A 75 -5.800 15.995 -21.456 1.00 1.32 O ATOM 1154 CB ILE A 75 -3.103 15.576 -20.520 1.00 12.32 C ATOM 1155 CG1 ILE A 75 -1.971 15.327 -19.521 1.00 74.51 C ATOM 1156 CG2 ILE A 75 -2.576 15.813 -21.937 1.00 35.11 C ATOM 1157 CD1 ILE A 75 -0.748 16.182 -19.855 1.00 44.21 C ATOM 0 H ILE A 75 -4.963 15.700 -18.523 1.00 53.34 H new ATOM 0 HA ILE A 75 -3.374 17.632 -20.152 1.00 45.04 H new ATOM 0 HB ILE A 75 -3.711 14.672 -20.550 1.00 12.32 H new ATOM 0 HG12 ILE A 75 -2.315 15.556 -18.512 1.00 74.51 H new ATOM 0 HG13 ILE A 75 -1.696 14.272 -19.533 1.00 74.51 H new ATOM 0 HG21 ILE A 75 -1.949 14.974 -22.237 1.00 35.11 H new ATOM 0 HG22 ILE A 75 -3.415 15.904 -22.627 1.00 35.11 H new ATOM 0 HG23 ILE A 75 -1.988 16.731 -21.958 1.00 35.11 H new ATOM 0 HD11 ILE A 75 0.042 15.986 -19.130 1.00 44.21 H new ATOM 0 HD12 ILE A 75 -0.392 15.934 -20.855 1.00 44.21 H new ATOM 0 HD13 ILE A 75 -1.020 17.237 -19.818 1.00 44.21 H new ATOM 1169 N PRO A 76 -5.598 18.251 -21.100 1.00 61.33 N ATOM 1170 CA PRO A 76 -6.751 18.605 -21.910 1.00 71.30 C ATOM 1171 C PRO A 76 -6.431 18.484 -23.401 1.00 33.42 C ATOM 1172 O PRO A 76 -5.748 19.338 -23.965 1.00 1.33 O ATOM 1173 CB PRO A 76 -7.105 20.022 -21.492 1.00 24.03 C ATOM 1174 CG PRO A 76 -5.868 20.577 -20.807 1.00 10.34 C ATOM 1175 CD PRO A 76 -4.938 19.411 -20.509 1.00 71.25 C ATOM 0 HA PRO A 76 -7.597 17.935 -21.754 1.00 71.30 H new ATOM 0 HB2 PRO A 76 -7.377 20.627 -22.357 1.00 24.03 H new ATOM 0 HB3 PRO A 76 -7.961 20.028 -20.817 1.00 24.03 H new ATOM 0 HG2 PRO A 76 -5.372 21.307 -21.447 1.00 10.34 H new ATOM 0 HG3 PRO A 76 -6.140 21.093 -19.886 1.00 10.34 H new ATOM 0 HD2 PRO A 76 -3.951 19.570 -20.944 1.00 71.25 H new ATOM 0 HD3 PRO A 76 -4.796 19.282 -19.436 1.00 71.25 H new ATOM 1183 N GLY A 77 -6.938 17.414 -23.998 1.00 72.13 N ATOM 1184 CA GLY A 77 -6.715 17.171 -25.413 1.00 33.14 C ATOM 1185 C GLY A 77 -6.087 15.795 -25.640 1.00 34.12 C ATOM 1186 O GLY A 77 -5.807 15.415 -26.776 1.00 30.24 O ATOM 0 H GLY A 77 -7.502 16.706 -23.527 1.00 72.13 H new ATOM 0 HA2 GLY A 77 -7.661 17.236 -25.950 1.00 33.14 H new ATOM 0 HA3 GLY A 77 -6.063 17.944 -25.820 1.00 33.14 H new ATOM 1190 N THR A 78 -5.884 15.084 -24.541 1.00 72.54 N ATOM 1191 CA THR A 78 -5.294 13.757 -24.604 1.00 22.21 C ATOM 1192 C THR A 78 -6.322 12.741 -25.108 1.00 2.52 C ATOM 1193 O THR A 78 -7.492 13.073 -25.287 1.00 4.33 O ATOM 1194 CB THR A 78 -4.734 13.421 -23.221 1.00 14.31 C ATOM 1195 OG1 THR A 78 -4.302 12.069 -23.342 1.00 2.22 O ATOM 1196 CG2 THR A 78 -5.822 13.370 -22.146 1.00 64.23 C ATOM 0 H THR A 78 -6.118 15.402 -23.600 1.00 72.54 H new ATOM 0 HA THR A 78 -4.472 13.723 -25.319 1.00 22.21 H new ATOM 0 HB THR A 78 -3.983 14.161 -22.943 1.00 14.31 H new ATOM 0 HG1 THR A 78 -4.087 11.714 -22.454 1.00 2.22 H new ATOM 0 HG21 THR A 78 -5.371 13.128 -21.184 1.00 64.23 H new ATOM 0 HG22 THR A 78 -6.316 14.340 -22.082 1.00 64.23 H new ATOM 0 HG23 THR A 78 -6.555 12.606 -22.406 1.00 64.23 H new ATOM 1204 N LYS A 79 -5.846 11.523 -25.322 1.00 44.33 N ATOM 1205 CA LYS A 79 -6.708 10.456 -25.801 1.00 42.52 C ATOM 1206 C LYS A 79 -6.886 9.415 -24.695 1.00 41.14 C ATOM 1207 O LYS A 79 -7.804 8.597 -24.749 1.00 0.42 O ATOM 1208 CB LYS A 79 -6.167 9.877 -27.110 1.00 10.55 C ATOM 1209 CG LYS A 79 -4.710 9.439 -26.954 1.00 62.22 C ATOM 1210 CD LYS A 79 -3.753 10.583 -27.297 1.00 44.22 C ATOM 1211 CE LYS A 79 -3.315 10.512 -28.760 1.00 74.45 C ATOM 1212 NZ LYS A 79 -4.411 9.984 -29.605 1.00 73.00 N1+ ATOM 0 H LYS A 79 -4.874 11.251 -25.172 1.00 44.33 H new ATOM 0 HA LYS A 79 -7.699 10.844 -26.037 1.00 42.52 H new ATOM 0 HB2 LYS A 79 -6.776 9.026 -27.415 1.00 10.55 H new ATOM 0 HB3 LYS A 79 -6.244 10.623 -27.901 1.00 10.55 H new ATOM 0 HG2 LYS A 79 -4.534 9.107 -25.931 1.00 62.22 H new ATOM 0 HG3 LYS A 79 -4.511 8.587 -27.604 1.00 62.22 H new ATOM 0 HD2 LYS A 79 -4.240 11.539 -27.106 1.00 44.22 H new ATOM 0 HD3 LYS A 79 -2.878 10.536 -26.649 1.00 44.22 H new ATOM 0 HE2 LYS A 79 -3.026 11.504 -29.108 1.00 74.45 H new ATOM 0 HE3 LYS A 79 -2.437 9.873 -28.852 1.00 74.45 H new ATOM 0 HZ1 LYS A 79 -4.127 10.022 -30.605 1.00 73.00 H new ATOM 0 HZ2 LYS A 79 -4.611 8.999 -29.339 1.00 73.00 H new ATOM 0 HZ3 LYS A 79 -5.265 10.560 -29.466 1.00 73.00 H new ATOM 1225 N MET A 80 -5.996 9.479 -23.716 1.00 72.20 N ATOM 1226 CA MET A 80 -6.043 8.552 -22.598 1.00 50.41 C ATOM 1227 C MET A 80 -7.361 8.683 -21.834 1.00 72.11 C ATOM 1228 O MET A 80 -7.484 9.520 -20.940 1.00 14.12 O ATOM 1229 CB MET A 80 -4.873 8.832 -21.653 1.00 3.55 C ATOM 1230 CG MET A 80 -4.941 7.934 -20.417 1.00 30.15 C ATOM 1231 SD MET A 80 -3.471 8.145 -19.427 1.00 1.13 S ATOM 1232 CE MET A 80 -4.152 7.882 -17.799 1.00 62.42 C ATOM 0 H MET A 80 -5.237 10.159 -23.674 1.00 72.20 H new ATOM 0 HA MET A 80 -5.970 7.537 -22.988 1.00 50.41 H new ATOM 0 HB2 MET A 80 -3.931 8.667 -22.176 1.00 3.55 H new ATOM 0 HB3 MET A 80 -4.889 9.878 -21.348 1.00 3.55 H new ATOM 0 HG2 MET A 80 -5.825 8.179 -19.828 1.00 30.15 H new ATOM 0 HG3 MET A 80 -5.039 6.891 -20.720 1.00 30.15 H new ATOM 0 HE1 MET A 80 -3.341 7.766 -17.080 1.00 62.42 H new ATOM 0 HE2 MET A 80 -4.766 8.738 -17.519 1.00 62.42 H new ATOM 0 HE3 MET A 80 -4.765 6.981 -17.802 1.00 62.42 H new ATOM 1242 N ILE A 81 -8.314 7.843 -22.211 1.00 13.21 N ATOM 1243 CA ILE A 81 -9.618 7.855 -21.571 1.00 23.44 C ATOM 1244 C ILE A 81 -9.647 6.803 -20.461 1.00 45.24 C ATOM 1245 O ILE A 81 -10.188 5.715 -20.645 1.00 72.32 O ATOM 1246 CB ILE A 81 -10.727 7.680 -22.612 1.00 15.12 C ATOM 1247 CG1 ILE A 81 -10.838 8.915 -23.508 1.00 34.32 C ATOM 1248 CG2 ILE A 81 -12.059 7.337 -21.941 1.00 72.31 C ATOM 1249 CD1 ILE A 81 -11.033 10.182 -22.674 1.00 54.13 C ATOM 0 H ILE A 81 -8.209 7.150 -22.952 1.00 13.21 H new ATOM 0 HA ILE A 81 -9.802 8.821 -21.100 1.00 23.44 H new ATOM 0 HB ILE A 81 -10.464 6.839 -23.254 1.00 15.12 H new ATOM 0 HG12 ILE A 81 -9.938 9.010 -24.115 1.00 34.32 H new ATOM 0 HG13 ILE A 81 -11.675 8.796 -24.196 1.00 34.32 H new ATOM 0 HG21 ILE A 81 -12.830 7.218 -22.702 1.00 72.31 H new ATOM 0 HG22 ILE A 81 -11.956 6.408 -21.381 1.00 72.31 H new ATOM 0 HG23 ILE A 81 -12.342 8.141 -21.261 1.00 72.31 H new ATOM 0 HD11 ILE A 81 -11.109 11.045 -23.336 1.00 54.13 H new ATOM 0 HD12 ILE A 81 -11.947 10.094 -22.086 1.00 54.13 H new ATOM 0 HD13 ILE A 81 -10.182 10.312 -22.005 1.00 54.13 H new ATOM 1261 N PHE A 82 -9.055 7.165 -19.331 1.00 75.01 N ATOM 1262 CA PHE A 82 -9.006 6.266 -18.191 1.00 45.32 C ATOM 1263 C PHE A 82 -10.174 6.525 -17.238 1.00 15.33 C ATOM 1264 O PHE A 82 -10.323 7.629 -16.717 1.00 42.22 O ATOM 1265 CB PHE A 82 -7.692 6.548 -17.457 1.00 14.43 C ATOM 1266 CG PHE A 82 -7.432 5.619 -16.269 1.00 45.43 C ATOM 1267 CD1 PHE A 82 -7.251 4.287 -16.474 1.00 71.04 C ATOM 1268 CD2 PHE A 82 -7.383 6.126 -15.008 1.00 11.34 C ATOM 1269 CE1 PHE A 82 -7.010 3.426 -15.372 1.00 71.25 C ATOM 1270 CE2 PHE A 82 -7.142 5.264 -13.905 1.00 13.13 C ATOM 1271 CZ PHE A 82 -6.960 3.932 -14.111 1.00 22.42 C ATOM 0 H PHE A 82 -8.606 8.068 -19.181 1.00 75.01 H new ATOM 0 HA PHE A 82 -9.071 5.232 -18.529 1.00 45.32 H new ATOM 0 HB2 PHE A 82 -6.867 6.458 -18.163 1.00 14.43 H new ATOM 0 HB3 PHE A 82 -7.699 7.579 -17.104 1.00 14.43 H new ATOM 0 HD1 PHE A 82 -7.291 3.884 -17.475 1.00 71.04 H new ATOM 0 HD2 PHE A 82 -7.527 7.184 -14.845 1.00 11.34 H new ATOM 0 HE1 PHE A 82 -6.866 2.368 -15.535 1.00 71.25 H new ATOM 0 HE2 PHE A 82 -7.103 5.666 -12.903 1.00 13.13 H new ATOM 0 HZ PHE A 82 -6.776 3.276 -13.273 1.00 22.42 H new ATOM 1281 N VAL A 83 -10.974 5.488 -17.038 1.00 43.41 N ATOM 1282 CA VAL A 83 -12.124 5.589 -16.157 1.00 44.03 C ATOM 1283 C VAL A 83 -11.738 6.388 -14.910 1.00 4.21 C ATOM 1284 O VAL A 83 -12.545 7.153 -14.386 1.00 54.11 O ATOM 1285 CB VAL A 83 -12.657 4.192 -15.829 1.00 25.21 C ATOM 1286 CG1 VAL A 83 -11.735 3.472 -14.844 1.00 45.31 C ATOM 1287 CG2 VAL A 83 -14.088 4.263 -15.292 1.00 35.41 C ATOM 0 H VAL A 83 -10.848 4.573 -17.471 1.00 43.41 H new ATOM 0 HA VAL A 83 -12.935 6.125 -16.649 1.00 44.03 H new ATOM 0 HB VAL A 83 -12.676 3.614 -16.753 1.00 25.21 H new ATOM 0 HG11 VAL A 83 -12.136 2.482 -14.627 1.00 45.31 H new ATOM 0 HG12 VAL A 83 -10.741 3.373 -15.281 1.00 45.31 H new ATOM 0 HG13 VAL A 83 -11.669 4.047 -13.920 1.00 45.31 H new ATOM 0 HG21 VAL A 83 -14.443 3.257 -15.067 1.00 35.41 H new ATOM 0 HG22 VAL A 83 -14.106 4.866 -14.384 1.00 35.41 H new ATOM 0 HG23 VAL A 83 -14.736 4.717 -16.042 1.00 35.41 H new ATOM 1297 N GLY A 84 -10.504 6.184 -14.474 1.00 4.04 N ATOM 1298 CA GLY A 84 -10.002 6.876 -13.300 1.00 52.24 C ATOM 1299 C GLY A 84 -10.203 6.034 -12.038 1.00 70.24 C ATOM 1300 O GLY A 84 -11.033 5.127 -12.019 1.00 15.11 O ATOM 0 H GLY A 84 -9.837 5.549 -14.913 1.00 4.04 H new ATOM 0 HA2 GLY A 84 -8.942 7.097 -13.429 1.00 52.24 H new ATOM 0 HA3 GLY A 84 -10.515 7.831 -13.190 1.00 52.24 H new ATOM 1304 N ILE A 85 -9.430 6.365 -11.015 1.00 33.41 N ATOM 1305 CA ILE A 85 -9.512 5.650 -9.753 1.00 44.34 C ATOM 1306 C ILE A 85 -10.138 6.563 -8.695 1.00 34.42 C ATOM 1307 O ILE A 85 -9.993 7.782 -8.758 1.00 13.31 O ATOM 1308 CB ILE A 85 -8.141 5.100 -9.356 1.00 61.04 C ATOM 1309 CG1 ILE A 85 -7.703 3.982 -10.305 1.00 21.04 C ATOM 1310 CG2 ILE A 85 -8.133 4.648 -7.895 1.00 53.31 C ATOM 1311 CD1 ILE A 85 -6.178 3.906 -10.394 1.00 62.43 C ATOM 0 H ILE A 85 -8.743 7.119 -11.034 1.00 33.41 H new ATOM 0 HA ILE A 85 -10.161 4.780 -9.851 1.00 44.34 H new ATOM 0 HB ILE A 85 -7.411 5.904 -9.447 1.00 61.04 H new ATOM 0 HG12 ILE A 85 -8.099 3.028 -9.956 1.00 21.04 H new ATOM 0 HG13 ILE A 85 -8.121 4.157 -11.296 1.00 21.04 H new ATOM 0 HG21 ILE A 85 -7.147 4.261 -7.639 1.00 53.31 H new ATOM 0 HG22 ILE A 85 -8.369 5.495 -7.251 1.00 53.31 H new ATOM 0 HG23 ILE A 85 -8.878 3.865 -7.752 1.00 53.31 H new ATOM 0 HD11 ILE A 85 -5.893 3.104 -11.075 1.00 62.43 H new ATOM 0 HD12 ILE A 85 -5.788 4.853 -10.766 1.00 62.43 H new ATOM 0 HD13 ILE A 85 -5.765 3.707 -9.405 1.00 62.43 H new ATOM 1323 N LYS A 86 -10.821 5.935 -7.748 1.00 65.04 N ATOM 1324 CA LYS A 86 -11.469 6.675 -6.679 1.00 4.54 C ATOM 1325 C LYS A 86 -10.706 6.449 -5.372 1.00 23.40 C ATOM 1326 O LYS A 86 -10.382 7.403 -4.666 1.00 42.24 O ATOM 1327 CB LYS A 86 -12.952 6.309 -6.595 1.00 51.42 C ATOM 1328 CG LYS A 86 -13.181 4.853 -7.006 1.00 2.32 C ATOM 1329 CD LYS A 86 -14.604 4.405 -6.669 1.00 43.02 C ATOM 1330 CE LYS A 86 -15.009 3.189 -7.504 1.00 63.30 C ATOM 1331 NZ LYS A 86 -14.219 2.002 -7.107 1.00 13.13 N1+ ATOM 0 H LYS A 86 -10.939 4.923 -7.699 1.00 65.04 H new ATOM 0 HA LYS A 86 -11.440 7.745 -6.886 1.00 4.54 H new ATOM 0 HB2 LYS A 86 -13.312 6.464 -5.578 1.00 51.42 H new ATOM 0 HB3 LYS A 86 -13.530 6.969 -7.242 1.00 51.42 H new ATOM 0 HG2 LYS A 86 -13.005 4.742 -8.076 1.00 2.32 H new ATOM 0 HG3 LYS A 86 -12.463 4.210 -6.496 1.00 2.32 H new ATOM 0 HD2 LYS A 86 -14.671 4.161 -5.609 1.00 43.02 H new ATOM 0 HD3 LYS A 86 -15.300 5.224 -6.852 1.00 43.02 H new ATOM 0 HE2 LYS A 86 -16.072 2.987 -7.371 1.00 63.30 H new ATOM 0 HE3 LYS A 86 -14.854 3.399 -8.562 1.00 63.30 H new ATOM 0 HZ1 LYS A 86 -14.541 1.174 -7.648 1.00 13.13 H new ATOM 0 HZ2 LYS A 86 -13.212 2.173 -7.304 1.00 13.13 H new ATOM 0 HZ3 LYS A 86 -14.348 1.823 -6.091 1.00 13.13 H new ATOM 1344 N LYS A 87 -10.441 5.183 -5.091 1.00 14.22 N ATOM 1345 CA LYS A 87 -9.721 4.819 -3.882 1.00 74.32 C ATOM 1346 C LYS A 87 -8.260 5.254 -4.013 1.00 52.11 C ATOM 1347 O LYS A 87 -7.564 4.835 -4.937 1.00 61.33 O ATOM 1348 CB LYS A 87 -9.895 3.329 -3.583 1.00 24.34 C ATOM 1349 CG LYS A 87 -11.361 2.993 -3.304 1.00 3.32 C ATOM 1350 CD LYS A 87 -11.604 1.485 -3.389 1.00 34.24 C ATOM 1351 CE LYS A 87 -11.136 0.782 -2.112 1.00 64.11 C ATOM 1352 NZ LYS A 87 -12.092 1.022 -1.009 1.00 73.24 N1+ ATOM 0 H LYS A 87 -10.712 4.395 -5.680 1.00 14.22 H new ATOM 0 HA LYS A 87 -10.134 5.343 -3.020 1.00 74.32 H new ATOM 0 HB2 LYS A 87 -9.538 2.741 -4.428 1.00 24.34 H new ATOM 0 HB3 LYS A 87 -9.285 3.053 -2.723 1.00 24.34 H new ATOM 0 HG2 LYS A 87 -11.638 3.354 -2.314 1.00 3.32 H new ATOM 0 HG3 LYS A 87 -11.999 3.509 -4.022 1.00 3.32 H new ATOM 0 HD2 LYS A 87 -12.665 1.292 -3.547 1.00 34.24 H new ATOM 0 HD3 LYS A 87 -11.074 1.075 -4.249 1.00 34.24 H new ATOM 0 HE2 LYS A 87 -11.042 -0.289 -2.293 1.00 64.11 H new ATOM 0 HE3 LYS A 87 -10.148 1.146 -1.831 1.00 64.11 H new ATOM 0 HZ1 LYS A 87 -11.887 0.372 -0.224 1.00 73.24 H new ATOM 0 HZ2 LYS A 87 -12.001 2.004 -0.678 1.00 73.24 H new ATOM 0 HZ3 LYS A 87 -13.062 0.859 -1.348 1.00 73.24 H new ATOM 1365 N LYS A 88 -7.838 6.089 -3.074 1.00 3.10 N ATOM 1366 CA LYS A 88 -6.472 6.585 -3.073 1.00 50.44 C ATOM 1367 C LYS A 88 -5.513 5.425 -2.797 1.00 62.35 C ATOM 1368 O LYS A 88 -4.508 5.269 -3.489 1.00 5.43 O ATOM 1369 CB LYS A 88 -6.327 7.750 -2.092 1.00 32.15 C ATOM 1370 CG LYS A 88 -5.035 8.528 -2.354 1.00 53.14 C ATOM 1371 CD LYS A 88 -4.757 9.524 -1.225 1.00 21.14 C ATOM 1372 CE LYS A 88 -3.321 10.047 -1.297 1.00 11.43 C ATOM 1373 NZ LYS A 88 -2.373 8.930 -1.504 1.00 32.04 N1+ ATOM 0 H LYS A 88 -8.418 6.434 -2.309 1.00 3.10 H new ATOM 0 HA LYS A 88 -6.212 6.988 -4.052 1.00 50.44 H new ATOM 0 HB2 LYS A 88 -7.183 8.418 -2.185 1.00 32.15 H new ATOM 0 HB3 LYS A 88 -6.327 7.372 -1.070 1.00 32.15 H new ATOM 0 HG2 LYS A 88 -4.200 7.833 -2.445 1.00 53.14 H new ATOM 0 HG3 LYS A 88 -5.112 9.060 -3.302 1.00 53.14 H new ATOM 0 HD2 LYS A 88 -5.455 10.358 -1.291 1.00 21.14 H new ATOM 0 HD3 LYS A 88 -4.925 9.043 -0.261 1.00 21.14 H new ATOM 0 HE2 LYS A 88 -3.230 10.765 -2.112 1.00 11.43 H new ATOM 0 HE3 LYS A 88 -3.074 10.576 -0.377 1.00 11.43 H new ATOM 0 HZ1 LYS A 88 -1.488 9.127 -0.994 1.00 32.04 H new ATOM 0 HZ2 LYS A 88 -2.791 8.048 -1.144 1.00 32.04 H new ATOM 0 HZ3 LYS A 88 -2.172 8.829 -2.519 1.00 32.04 H new ATOM 1386 N GLU A 89 -5.858 4.642 -1.786 1.00 24.00 N ATOM 1387 CA GLU A 89 -5.040 3.502 -1.410 1.00 53.30 C ATOM 1388 C GLU A 89 -4.724 2.647 -2.640 1.00 33.12 C ATOM 1389 O GLU A 89 -3.724 1.930 -2.661 1.00 21.33 O ATOM 1390 CB GLU A 89 -5.726 2.669 -0.325 1.00 23.22 C ATOM 1391 CG GLU A 89 -6.862 1.831 -0.913 1.00 22.23 C ATOM 1392 CD GLU A 89 -7.764 1.278 0.192 1.00 40.42 C ATOM 1393 OE1 GLU A 89 -8.813 1.870 0.489 1.00 70.43 O ATOM 1394 OE2 GLU A 89 -7.343 0.193 0.748 1.00 40.44 O1- ATOM 0 H GLU A 89 -6.693 4.775 -1.215 1.00 24.00 H new ATOM 0 HA GLU A 89 -4.101 3.873 -0.998 1.00 53.30 H new ATOM 0 HB2 GLU A 89 -4.996 2.015 0.152 1.00 23.22 H new ATOM 0 HB3 GLU A 89 -6.119 3.327 0.450 1.00 23.22 H new ATOM 0 HG2 GLU A 89 -7.452 2.441 -1.598 1.00 22.23 H new ATOM 0 HG3 GLU A 89 -6.448 1.008 -1.495 1.00 22.23 H new ATOM 1402 N GLU A 90 -5.594 2.752 -3.632 1.00 72.24 N ATOM 1403 CA GLU A 90 -5.421 1.998 -4.862 1.00 0.45 C ATOM 1404 C GLU A 90 -4.399 2.688 -5.769 1.00 42.01 C ATOM 1405 O GLU A 90 -3.675 2.026 -6.511 1.00 73.10 O ATOM 1406 CB GLU A 90 -6.756 1.811 -5.585 1.00 22.42 C ATOM 1407 CG GLU A 90 -7.496 0.579 -5.058 1.00 43.23 C ATOM 1408 CD GLU A 90 -8.514 0.073 -6.081 1.00 20.55 C ATOM 1409 OE1 GLU A 90 -9.574 0.691 -6.260 1.00 5.43 O ATOM 1410 OE2 GLU A 90 -8.172 -1.003 -6.705 1.00 12.21 O1- ATOM 0 H GLU A 90 -6.422 3.348 -3.610 1.00 72.24 H new ATOM 0 HA GLU A 90 -5.042 1.008 -4.607 1.00 0.45 H new ATOM 0 HB2 GLU A 90 -7.375 2.698 -5.449 1.00 22.42 H new ATOM 0 HB3 GLU A 90 -6.582 1.705 -6.656 1.00 22.42 H new ATOM 0 HG2 GLU A 90 -6.780 -0.211 -4.831 1.00 43.23 H new ATOM 0 HG3 GLU A 90 -8.004 0.826 -4.126 1.00 43.23 H new ATOM 1418 N ARG A 91 -4.374 4.010 -5.678 1.00 31.04 N ATOM 1419 CA ARG A 91 -3.453 4.796 -6.482 1.00 55.13 C ATOM 1420 C ARG A 91 -2.047 4.744 -5.882 1.00 34.33 C ATOM 1421 O ARG A 91 -1.064 4.595 -6.607 1.00 24.42 O ATOM 1422 CB ARG A 91 -3.908 6.255 -6.570 1.00 21.11 C ATOM 1423 CG ARG A 91 -4.968 6.435 -7.659 1.00 71.31 C ATOM 1424 CD ARG A 91 -5.037 7.891 -8.123 1.00 2.23 C ATOM 1425 NE ARG A 91 -5.603 8.737 -7.049 1.00 24.12 N ATOM 1426 CZ ARG A 91 -6.887 8.675 -6.634 1.00 72.21 C ATOM 1427 NH1 ARG A 91 -7.748 7.803 -7.200 1.00 52.41 N ATOM 1428 NH2 ARG A 91 -7.285 9.478 -5.666 1.00 72.51 N1+ ATOM 0 H ARG A 91 -4.976 4.556 -5.061 1.00 31.04 H new ATOM 0 HA ARG A 91 -3.440 4.369 -7.485 1.00 55.13 H new ATOM 0 HB2 ARG A 91 -4.312 6.572 -5.609 1.00 21.11 H new ATOM 0 HB3 ARG A 91 -3.051 6.895 -6.782 1.00 21.11 H new ATOM 0 HG2 ARG A 91 -4.736 5.790 -8.507 1.00 71.31 H new ATOM 0 HG3 ARG A 91 -5.941 6.124 -7.279 1.00 71.31 H new ATOM 0 HD2 ARG A 91 -4.041 8.244 -8.389 1.00 2.23 H new ATOM 0 HD3 ARG A 91 -5.652 7.967 -9.020 1.00 2.23 H new ATOM 0 HE ARG A 91 -4.985 9.409 -6.594 1.00 24.12 H new ATOM 0 HH11 ARG A 91 -7.431 7.185 -7.947 1.00 52.41 H new ATOM 0 HH12 ARG A 91 -8.716 7.762 -6.881 1.00 52.41 H new ATOM 0 HH21 ARG A 91 -6.627 10.132 -5.243 1.00 72.51 H new ATOM 0 HH22 ARG A 91 -8.251 9.444 -5.340 1.00 72.51 H new ATOM 1441 N ALA A 92 -1.994 4.868 -4.564 1.00 44.03 N ATOM 1442 CA ALA A 92 -0.725 4.837 -3.858 1.00 4.24 C ATOM 1443 C ALA A 92 -0.107 3.444 -3.993 1.00 44.10 C ATOM 1444 O ALA A 92 1.114 3.299 -3.981 1.00 25.42 O ATOM 1445 CB ALA A 92 -0.942 5.240 -2.399 1.00 24.15 C ATOM 0 H ALA A 92 -2.811 4.990 -3.966 1.00 44.03 H new ATOM 0 HA ALA A 92 -0.026 5.552 -4.292 1.00 4.24 H new ATOM 0 HB1 ALA A 92 0.010 5.217 -1.870 1.00 24.15 H new ATOM 0 HB2 ALA A 92 -1.356 6.248 -2.358 1.00 24.15 H new ATOM 0 HB3 ALA A 92 -1.636 4.543 -1.928 1.00 24.15 H new ATOM 1451 N ASP A 93 -0.979 2.454 -4.117 1.00 13.32 N ATOM 1452 CA ASP A 93 -0.534 1.077 -4.253 1.00 41.32 C ATOM 1453 C ASP A 93 -0.164 0.808 -5.713 1.00 30.23 C ATOM 1454 O ASP A 93 0.893 0.245 -5.996 1.00 20.11 O ATOM 1455 CB ASP A 93 -1.641 0.098 -3.857 1.00 51.12 C ATOM 1456 CG ASP A 93 -1.922 0.012 -2.355 1.00 14.42 C ATOM 1457 OD1 ASP A 93 -2.756 -0.787 -1.907 1.00 11.21 O ATOM 1458 OD2 ASP A 93 -1.232 0.822 -1.625 1.00 61.21 O1- ATOM 0 H ASP A 93 -1.991 2.578 -4.126 1.00 13.32 H new ATOM 0 HA ASP A 93 0.325 0.934 -3.597 1.00 41.32 H new ATOM 0 HB2 ASP A 93 -2.560 0.386 -4.367 1.00 51.12 H new ATOM 0 HB3 ASP A 93 -1.374 -0.895 -4.219 1.00 51.12 H new ATOM 1464 N LEU A 94 -1.056 1.220 -6.602 1.00 1.20 N ATOM 1465 CA LEU A 94 -0.837 1.030 -8.025 1.00 74.05 C ATOM 1466 C LEU A 94 0.483 1.691 -8.427 1.00 42.32 C ATOM 1467 O LEU A 94 1.267 1.114 -9.181 1.00 60.31 O ATOM 1468 CB LEU A 94 -2.042 1.529 -8.825 1.00 54.11 C ATOM 1469 CG LEU A 94 -1.985 1.303 -10.337 1.00 72.20 C ATOM 1470 CD1 LEU A 94 -1.794 -0.180 -10.663 1.00 35.13 C ATOM 1471 CD2 LEU A 94 -3.221 1.887 -11.026 1.00 30.44 C ATOM 0 H LEU A 94 -1.932 1.685 -6.364 1.00 1.20 H new ATOM 0 HA LEU A 94 -0.747 -0.031 -8.257 1.00 74.05 H new ATOM 0 HB2 LEU A 94 -2.937 1.041 -8.438 1.00 54.11 H new ATOM 0 HB3 LEU A 94 -2.157 2.597 -8.642 1.00 54.11 H new ATOM 0 HG LEU A 94 -1.117 1.833 -10.729 1.00 72.20 H new ATOM 0 HD11 LEU A 94 -1.757 -0.313 -11.744 1.00 35.13 H new ATOM 0 HD12 LEU A 94 -0.862 -0.532 -10.222 1.00 35.13 H new ATOM 0 HD13 LEU A 94 -2.627 -0.752 -10.255 1.00 35.13 H new ATOM 0 HD21 LEU A 94 -3.155 1.713 -12.100 1.00 30.44 H new ATOM 0 HD22 LEU A 94 -4.117 1.406 -10.634 1.00 30.44 H new ATOM 0 HD23 LEU A 94 -3.272 2.959 -10.835 1.00 30.44 H new ATOM 1483 N ILE A 95 0.689 2.891 -7.906 1.00 14.42 N ATOM 1484 CA ILE A 95 1.902 3.636 -8.201 1.00 64.13 C ATOM 1485 C ILE A 95 3.105 2.902 -7.604 1.00 4.02 C ATOM 1486 O ILE A 95 4.087 2.645 -8.299 1.00 25.25 O ATOM 1487 CB ILE A 95 1.769 5.085 -7.725 1.00 34.32 C ATOM 1488 CG1 ILE A 95 0.762 5.853 -8.584 1.00 4.41 C ATOM 1489 CG2 ILE A 95 3.133 5.776 -7.685 1.00 33.12 C ATOM 1490 CD1 ILE A 95 0.503 7.247 -8.010 1.00 42.01 C ATOM 0 H ILE A 95 0.037 3.366 -7.282 1.00 14.42 H new ATOM 0 HA ILE A 95 2.063 3.690 -9.278 1.00 64.13 H new ATOM 0 HB ILE A 95 1.383 5.076 -6.706 1.00 34.32 H new ATOM 0 HG12 ILE A 95 1.139 5.940 -9.603 1.00 4.41 H new ATOM 0 HG13 ILE A 95 -0.174 5.298 -8.637 1.00 4.41 H new ATOM 0 HG21 ILE A 95 3.010 6.804 -7.344 1.00 33.12 H new ATOM 0 HG22 ILE A 95 3.791 5.242 -7.000 1.00 33.12 H new ATOM 0 HG23 ILE A 95 3.571 5.775 -8.683 1.00 33.12 H new ATOM 0 HD11 ILE A 95 -0.216 7.772 -8.639 1.00 42.01 H new ATOM 0 HD12 ILE A 95 0.103 7.156 -7.000 1.00 42.01 H new ATOM 0 HD13 ILE A 95 1.437 7.808 -7.981 1.00 42.01 H new ATOM 1502 N ALA A 96 2.988 2.585 -6.323 1.00 33.14 N ATOM 1503 CA ALA A 96 4.054 1.885 -5.625 1.00 12.15 C ATOM 1504 C ALA A 96 4.633 0.804 -6.541 1.00 53.11 C ATOM 1505 O ALA A 96 5.838 0.773 -6.784 1.00 25.00 O ATOM 1506 CB ALA A 96 3.514 1.310 -4.314 1.00 44.52 C ATOM 0 H ALA A 96 2.172 2.800 -5.750 1.00 33.14 H new ATOM 0 HA ALA A 96 4.862 2.571 -5.372 1.00 12.15 H new ATOM 0 HB1 ALA A 96 4.313 0.785 -3.790 1.00 44.52 H new ATOM 0 HB2 ALA A 96 3.141 2.120 -3.688 1.00 44.52 H new ATOM 0 HB3 ALA A 96 2.703 0.614 -4.529 1.00 44.52 H new ATOM 1512 N TYR A 97 3.747 -0.055 -7.024 1.00 1.44 N ATOM 1513 CA TYR A 97 4.156 -1.133 -7.908 1.00 62.31 C ATOM 1514 C TYR A 97 5.087 -0.619 -9.007 1.00 21.40 C ATOM 1515 O TYR A 97 6.117 -1.230 -9.290 1.00 22.13 O ATOM 1516 CB TYR A 97 2.872 -1.662 -8.549 1.00 54.22 C ATOM 1517 CG TYR A 97 3.091 -2.373 -9.886 1.00 33.23 C ATOM 1518 CD1 TYR A 97 3.751 -3.585 -9.923 1.00 70.44 C ATOM 1519 CD2 TYR A 97 2.629 -1.803 -11.055 1.00 73.34 C ATOM 1520 CE1 TYR A 97 3.958 -4.254 -11.181 1.00 61.32 C ATOM 1521 CE2 TYR A 97 2.836 -2.472 -12.313 1.00 72.22 C ATOM 1522 CZ TYR A 97 3.489 -3.664 -12.314 1.00 14.22 C ATOM 1523 OH TYR A 97 3.685 -4.297 -13.502 1.00 3.20 O ATOM 0 H TYR A 97 2.748 -0.026 -6.820 1.00 1.44 H new ATOM 0 HA TYR A 97 4.694 -1.901 -7.353 1.00 62.31 H new ATOM 0 HB2 TYR A 97 2.390 -2.352 -7.857 1.00 54.22 H new ATOM 0 HB3 TYR A 97 2.184 -0.830 -8.700 1.00 54.22 H new ATOM 0 HD1 TYR A 97 4.112 -4.031 -9.008 1.00 70.44 H new ATOM 0 HD2 TYR A 97 2.112 -0.855 -11.026 1.00 73.34 H new ATOM 0 HE1 TYR A 97 4.474 -5.202 -11.224 1.00 61.32 H new ATOM 0 HE2 TYR A 97 2.480 -2.036 -13.235 1.00 72.22 H new ATOM 0 HH TYR A 97 3.297 -3.762 -14.226 1.00 3.20 H new ATOM 1533 N LEU A 98 4.693 0.500 -9.597 1.00 55.30 N ATOM 1534 CA LEU A 98 5.479 1.104 -10.660 1.00 10.43 C ATOM 1535 C LEU A 98 6.876 1.434 -10.129 1.00 50.54 C ATOM 1536 O LEU A 98 7.865 1.286 -10.844 1.00 71.33 O ATOM 1537 CB LEU A 98 4.744 2.309 -11.251 1.00 25.13 C ATOM 1538 CG LEU A 98 3.397 2.014 -11.915 1.00 4.11 C ATOM 1539 CD1 LEU A 98 2.631 3.307 -12.197 1.00 43.25 C ATOM 1540 CD2 LEU A 98 3.582 1.170 -13.178 1.00 11.03 C ATOM 0 H LEU A 98 3.839 1.005 -9.359 1.00 55.30 H new ATOM 0 HA LEU A 98 5.608 0.404 -11.485 1.00 10.43 H new ATOM 0 HB2 LEU A 98 4.583 3.037 -10.456 1.00 25.13 H new ATOM 0 HB3 LEU A 98 5.394 2.780 -11.988 1.00 25.13 H new ATOM 0 HG LEU A 98 2.795 1.428 -11.221 1.00 4.11 H new ATOM 0 HD11 LEU A 98 1.678 3.070 -12.669 1.00 43.25 H new ATOM 0 HD12 LEU A 98 2.451 3.835 -11.260 1.00 43.25 H new ATOM 0 HD13 LEU A 98 3.218 3.940 -12.863 1.00 43.25 H new ATOM 0 HD21 LEU A 98 2.610 0.974 -13.631 1.00 11.03 H new ATOM 0 HD22 LEU A 98 4.211 1.709 -13.887 1.00 11.03 H new ATOM 0 HD23 LEU A 98 4.058 0.225 -12.917 1.00 11.03 H new ATOM 1552 N LYS A 99 6.911 1.874 -8.881 1.00 73.11 N ATOM 1553 CA LYS A 99 8.170 2.227 -8.247 1.00 1.31 C ATOM 1554 C LYS A 99 9.023 0.968 -8.083 1.00 71.25 C ATOM 1555 O LYS A 99 10.212 1.054 -7.778 1.00 53.02 O ATOM 1556 CB LYS A 99 7.919 2.974 -6.935 1.00 31.34 C ATOM 1557 CG LYS A 99 7.839 4.483 -7.171 1.00 15.41 C ATOM 1558 CD LYS A 99 6.399 4.918 -7.454 1.00 1.10 C ATOM 1559 CE LYS A 99 6.151 6.346 -6.963 1.00 13.50 C ATOM 1560 NZ LYS A 99 5.857 6.352 -5.513 1.00 12.44 N1+ ATOM 0 H LYS A 99 6.088 1.994 -8.291 1.00 73.11 H new ATOM 0 HA LYS A 99 8.733 2.916 -8.876 1.00 1.31 H new ATOM 0 HB2 LYS A 99 6.991 2.623 -6.484 1.00 31.34 H new ATOM 0 HB3 LYS A 99 8.719 2.755 -6.228 1.00 31.34 H new ATOM 0 HG2 LYS A 99 8.217 5.012 -6.296 1.00 15.41 H new ATOM 0 HG3 LYS A 99 8.477 4.758 -8.011 1.00 15.41 H new ATOM 0 HD2 LYS A 99 6.201 4.858 -8.524 1.00 1.10 H new ATOM 0 HD3 LYS A 99 5.706 4.235 -6.963 1.00 1.10 H new ATOM 0 HE2 LYS A 99 7.026 6.963 -7.165 1.00 13.50 H new ATOM 0 HE3 LYS A 99 5.317 6.786 -7.511 1.00 13.50 H new ATOM 0 HZ1 LYS A 99 4.870 6.643 -5.360 1.00 12.44 H new ATOM 0 HZ2 LYS A 99 6.001 5.398 -5.126 1.00 12.44 H new ATOM 0 HZ3 LYS A 99 6.493 7.020 -5.033 1.00 12.44 H new ATOM 1573 N LYS A 100 8.384 -0.174 -8.295 1.00 63.15 N ATOM 1574 CA LYS A 100 9.070 -1.449 -8.174 1.00 72.41 C ATOM 1575 C LYS A 100 9.036 -2.170 -9.524 1.00 64.54 C ATOM 1576 O LYS A 100 9.631 -3.235 -9.677 1.00 30.00 O ATOM 1577 CB LYS A 100 8.481 -2.268 -7.025 1.00 4.54 C ATOM 1578 CG LYS A 100 8.514 -1.477 -5.715 1.00 42.24 C ATOM 1579 CD LYS A 100 9.944 -1.349 -5.187 1.00 15.32 C ATOM 1580 CE LYS A 100 9.951 -1.101 -3.678 1.00 64.41 C ATOM 1581 NZ LYS A 100 11.135 -0.300 -3.290 1.00 13.11 N1+ ATOM 0 H LYS A 100 7.399 -0.242 -8.550 1.00 63.15 H new ATOM 0 HA LYS A 100 10.119 -1.295 -7.919 1.00 72.41 H new ATOM 0 HB2 LYS A 100 7.454 -2.546 -7.261 1.00 4.54 H new ATOM 0 HB3 LYS A 100 9.043 -3.195 -6.909 1.00 4.54 H new ATOM 0 HG2 LYS A 100 8.091 -0.485 -5.874 1.00 42.24 H new ATOM 0 HG3 LYS A 100 7.891 -1.973 -4.971 1.00 42.24 H new ATOM 0 HD2 LYS A 100 10.501 -2.258 -5.412 1.00 15.32 H new ATOM 0 HD3 LYS A 100 10.451 -0.530 -5.696 1.00 15.32 H new ATOM 0 HE2 LYS A 100 9.040 -0.580 -3.385 1.00 64.41 H new ATOM 0 HE3 LYS A 100 9.958 -2.053 -3.147 1.00 64.41 H new ATOM 0 HZ1 LYS A 100 11.125 -0.141 -2.262 1.00 13.11 H new ATOM 0 HZ2 LYS A 100 12.002 -0.812 -3.552 1.00 13.11 H new ATOM 0 HZ3 LYS A 100 11.111 0.616 -3.783 1.00 13.11 H new ATOM 1594 N ALA A 101 8.333 -1.560 -10.467 1.00 71.41 N ATOM 1595 CA ALA A 101 8.214 -2.131 -11.799 1.00 62.32 C ATOM 1596 C ALA A 101 9.158 -1.394 -12.751 1.00 15.30 C ATOM 1597 O ALA A 101 10.208 -1.918 -13.119 1.00 73.54 O ATOM 1598 CB ALA A 101 6.755 -2.063 -12.254 1.00 63.13 C ATOM 0 H ALA A 101 7.840 -0.677 -10.336 1.00 71.41 H new ATOM 0 HA ALA A 101 8.505 -3.181 -11.795 1.00 62.32 H new ATOM 0 HB1 ALA A 101 6.665 -2.491 -13.252 1.00 63.13 H new ATOM 0 HB2 ALA A 101 6.131 -2.626 -11.560 1.00 63.13 H new ATOM 0 HB3 ALA A 101 6.428 -1.023 -12.274 1.00 63.13 H new ATOM 1604 N THR A 102 8.749 -0.190 -13.123 1.00 2.02 N ATOM 1605 CA THR A 102 9.545 0.625 -14.026 1.00 71.34 C ATOM 1606 C THR A 102 10.889 0.975 -13.382 1.00 12.43 C ATOM 1607 O THR A 102 11.794 1.465 -14.057 1.00 41.24 O ATOM 1608 CB THR A 102 8.716 1.852 -14.409 1.00 15.35 C ATOM 1609 OG1 THR A 102 9.677 2.774 -14.916 1.00 54.52 O ATOM 1610 CG2 THR A 102 8.124 2.563 -13.191 1.00 62.44 C ATOM 0 H THR A 102 7.877 0.241 -12.816 1.00 2.02 H new ATOM 0 HA THR A 102 9.789 0.082 -14.939 1.00 71.34 H new ATOM 0 HB THR A 102 7.911 1.551 -15.080 1.00 15.35 H new ATOM 0 HG1 THR A 102 10.542 2.324 -15.016 1.00 54.52 H new ATOM 0 HG21 THR A 102 7.545 3.426 -13.519 1.00 62.44 H new ATOM 0 HG22 THR A 102 7.475 1.876 -12.649 1.00 62.44 H new ATOM 0 HG23 THR A 102 8.930 2.894 -12.536 1.00 62.44 H new ATOM 1618 N ASN A 103 10.976 0.711 -12.088 1.00 4.21 N ATOM 1619 CA ASN A 103 12.193 0.992 -11.347 1.00 22.31 C ATOM 1620 C ASN A 103 13.005 -0.297 -11.199 1.00 72.30 C ATOM 1621 O ASN A 103 14.195 -0.254 -10.894 1.00 23.40 O ATOM 1622 CB ASN A 103 11.877 1.516 -9.945 1.00 0.14 C ATOM 1623 CG ASN A 103 12.953 2.491 -9.467 1.00 54.24 C ATOM 1624 OD1 ASN A 103 12.474 3.638 -8.996 1.00 3.22 O flip ATOM 1625 ND2 ASN A 103 14.143 2.220 -9.523 1.00 60.01 N flip ATOM 0 H ASN A 103 10.223 0.305 -11.533 1.00 4.21 H new ATOM 0 HA ASN A 103 12.754 1.748 -11.896 1.00 22.31 H new ATOM 0 HB2 ASN A 103 10.907 2.013 -9.949 1.00 0.14 H new ATOM 0 HB3 ASN A 103 11.804 0.680 -9.249 1.00 0.14 H new ATOM 0 HD21 ASN A 103 14.444 1.320 -9.896 1.00 60.01 H new ATOM 0 HD22 ASN A 103 14.835 2.894 -9.196 1.00 60.01 H new ATOM 1632 N GLU A 104 12.327 -1.413 -11.420 1.00 33.11 N ATOM 1633 CA GLU A 104 12.969 -2.713 -11.315 1.00 43.24 C ATOM 1634 C GLU A 104 13.591 -3.108 -12.656 1.00 2.51 C ATOM 1635 O GLU A 104 14.713 -3.611 -12.699 1.00 22.34 O ATOM 1636 CB GLU A 104 11.980 -3.776 -10.835 1.00 32.13 C ATOM 1637 CG GLU A 104 12.509 -5.184 -11.117 1.00 20.34 C ATOM 1638 CD GLU A 104 14.005 -5.278 -10.811 1.00 3.30 C ATOM 1639 OE1 GLU A 104 14.446 -4.848 -9.736 1.00 3.03 O ATOM 1640 OE2 GLU A 104 14.718 -5.823 -11.739 1.00 64.02 O1- ATOM 0 H GLU A 104 11.339 -1.445 -11.671 1.00 33.11 H new ATOM 0 HA GLU A 104 13.765 -2.644 -10.574 1.00 43.24 H new ATOM 0 HB2 GLU A 104 11.803 -3.657 -9.766 1.00 32.13 H new ATOM 0 HB3 GLU A 104 11.021 -3.637 -11.334 1.00 32.13 H new ATOM 0 HG2 GLU A 104 11.964 -5.909 -10.513 1.00 20.34 H new ATOM 0 HG3 GLU A 104 12.331 -5.441 -12.161 1.00 20.34 H new TER 1648 GLU A 104 HETATM 1649 FE HEC A 500 -1.700 6.677 -19.649 1.00 71.04 FE HETATM 1650 CHA HEC A 500 -0.073 9.483 -20.852 1.00 72.53 C HETATM 1651 CHB HEC A 500 -0.020 6.973 -16.675 1.00 20.13 C HETATM 1652 CHC HEC A 500 -3.857 4.431 -18.390 1.00 71.13 C HETATM 1653 CHD HEC A 500 -2.984 6.156 -22.857 1.00 64.24 C HETATM 1654 NA HEC A 500 -0.356 8.031 -18.878 1.00 31.31 N HETATM 1655 C1A HEC A 500 0.153 9.087 -19.553 1.00 11.23 C HETATM 1656 C2A HEC A 500 1.106 9.737 -18.709 1.00 11.44 C HETATM 1657 C3A HEC A 500 1.155 9.039 -17.526 1.00 60.30 C HETATM 1658 C4A HEC A 500 0.230 7.934 -17.652 1.00 22.22 C HETATM 1659 CMA HEC A 500 1.972 9.411 -16.315 1.00 33.41 C HETATM 1660 CAA HEC A 500 1.995 10.865 -19.149 1.00 41.22 C HETATM 1661 CBA HEC A 500 2.934 10.501 -20.302 1.00 51.34 C HETATM 1662 CGA HEC A 500 3.481 11.762 -20.950 1.00 30.41 C HETATM 1663 O1A HEC A 500 2.698 12.724 -21.092 1.00 2.34 O HETATM 1664 O2A HEC A 500 4.704 11.770 -21.218 1.00 70.54 O HETATM 1665 NB HEC A 500 -1.844 5.789 -17.886 1.00 12.31 N HETATM 1666 C1B HEC A 500 -1.035 6.018 -16.812 1.00 45.44 C HETATM 1667 C2B HEC A 500 -1.426 5.087 -15.786 1.00 54.04 C HETATM 1668 C3B HEC A 500 -2.591 4.478 -16.209 1.00 54.24 C HETATM 1669 C4B HEC A 500 -2.819 4.900 -17.573 1.00 43.12 C HETATM 1670 CMB HEC A 500 -0.676 4.829 -14.506 1.00 63.04 C HETATM 1671 CAB HEC A 500 -3.449 3.497 -15.440 1.00 62.05 C HETATM 1672 CBB HEC A 500 -3.617 3.797 -13.947 1.00 3.42 C HETATM 1673 NC HEC A 500 -3.147 5.464 -20.490 1.00 51.30 N HETATM 1674 C1C HEC A 500 -3.900 4.616 -19.767 1.00 22.43 C HETATM 1675 C2C HEC A 500 -4.725 3.862 -20.688 1.00 32.31 C HETATM 1676 C3C HEC A 500 -4.367 4.251 -21.961 1.00 23.12 C HETATM 1677 C4C HEC A 500 -3.456 5.364 -21.813 1.00 64.52 C HETATM 1678 CMC HEC A 500 -5.632 2.706 -20.336 1.00 61.32 C HETATM 1679 CAC HEC A 500 -4.754 3.589 -23.277 1.00 60.14 C HETATM 1680 CBC HEC A 500 -6.254 3.642 -23.594 1.00 75.24 C HETATM 1681 ND HEC A 500 -1.533 7.636 -21.523 1.00 1.32 N HETATM 1682 C1D HEC A 500 -2.121 7.227 -22.677 1.00 53.21 C HETATM 1683 C2D HEC A 500 -1.716 8.144 -23.718 1.00 41.41 C HETATM 1684 C3D HEC A 500 -0.940 9.110 -23.130 1.00 64.12 C HETATM 1685 C4D HEC A 500 -0.814 8.759 -21.745 1.00 4.05 C HETATM 1686 CMD HEC A 500 -2.096 8.090 -25.175 1.00 55.10 C HETATM 1687 CAD HEC A 500 -0.440 10.376 -23.783 1.00 73.33 C HETATM 1688 CBD HEC A 500 -1.589 11.345 -24.054 1.00 42.42 C HETATM 1689 CGD HEC A 500 -1.104 12.662 -24.624 1.00 43.31 C HETATM 1690 O1D HEC A 500 -0.517 12.643 -25.724 1.00 34.31 O HETATM 1691 O2D HEC A 500 -1.295 13.688 -23.944 1.00 23.53 O HETATM 0 HMD3 HEC A 500 -1.753 7.149 -25.606 1.00 55.10 H new HETATM 0 HMD2 HEC A 500 -3.180 8.159 -25.271 1.00 55.10 H new HETATM 0 HMD1 HEC A 500 -1.631 8.922 -25.703 1.00 55.10 H new HETATM 0 HMC3 HEC A 500 -5.043 1.903 -19.894 1.00 61.32 H new HETATM 0 HMC2 HEC A 500 -6.385 3.039 -19.622 1.00 61.32 H new HETATM 0 HMC1 HEC A 500 -6.124 2.341 -21.238 1.00 61.32 H new HETATM 0 HMB3 HEC A 500 0.327 4.471 -14.738 1.00 63.04 H new HETATM 0 HMB2 HEC A 500 -0.608 5.753 -13.932 1.00 63.04 H new HETATM 0 HMB1 HEC A 500 -1.203 4.076 -13.921 1.00 63.04 H new HETATM 0 HMA3 HEC A 500 3.029 9.434 -16.582 1.00 33.41 H new HETATM 0 HMA2 HEC A 500 1.667 10.395 -15.958 1.00 33.41 H new HETATM 0 HMA1 HEC A 500 1.812 8.674 -15.528 1.00 33.41 H new HETATM 0 HBD2 HEC A 500 -2.292 10.887 -24.750 1.00 42.42 H new HETATM 0 HBD1 HEC A 500 -2.132 11.530 -23.127 1.00 42.42 H new HETATM 0 HBC3 HEC A 500 -6.810 3.134 -22.806 1.00 75.24 H new HETATM 0 HBC2 HEC A 500 -6.577 4.681 -23.654 1.00 75.24 H new HETATM 0 HBC1 HEC A 500 -6.442 3.148 -24.547 1.00 75.24 H new HETATM 0 HBB3 HEC A 500 -2.640 3.795 -13.463 1.00 3.42 H new HETATM 0 HBB2 HEC A 500 -4.082 4.775 -13.822 1.00 3.42 H new HETATM 0 HBB1 HEC A 500 -4.249 3.034 -13.491 1.00 3.42 H new HETATM 0 HBA2 HEC A 500 3.756 9.888 -19.932 1.00 51.34 H new HETATM 0 HBA1 HEC A 500 2.400 9.905 -21.042 1.00 51.34 H new HETATM 0 HAD2 HEC A 500 0.299 10.854 -23.139 1.00 73.33 H new HETATM 0 HAD1 HEC A 500 0.063 10.132 -24.719 1.00 73.33 H new HETATM 0 HAA2 HEC A 500 1.373 11.708 -19.452 1.00 41.22 H new HETATM 0 HAA1 HEC A 500 2.591 11.198 -18.299 1.00 41.22 H new HETATM 0 HHD HEC A 500 -3.310 5.922 -23.870 1.00 64.24 H new HETATM 0 HHC HEC A 500 -4.678 3.890 -17.918 1.00 71.13 H new HETATM 0 HHB HEC A 500 0.594 6.964 -15.775 1.00 20.13 H new HETATM 0 HHA HEC A 500 0.362 10.425 -21.187 1.00 72.53 H new HETATM 0 H2A HEC A 500 4.839 11.464 -22.139 1.00 70.54 H new