USER MOD reduce.3.24.130724 H: found=0, std=0, add=620, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 614 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 18 HIS HD1 : A 18 HIS ND1 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 56 HIS HD1 : A 56 HIS ND1 : A 401 ZNZN :(H bumps) USER MOD Set 1.1: A 47 LYS NZ :NH3+ -161:sc= -0.86 (180deg=-1.43) USER MOD Set 1.2: A 54 ASN : amide:sc=-0.00332 K(o=-0.86,f=-2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -59:sc= 0.00265 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -45:sc= 0.358 USER MOD Single : A 17 LYS NZ :NH3+ 139:sc= -0.155 (180deg=-0.297) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= -0.105 (180deg=-0.476) USER MOD Single : A 23 HIS : no HD1:sc= -0.565 X(o=-0.57,f=-0.11) USER MOD Single : A 24 THR OG1 : rot 170:sc= 0 USER MOD Single : A 25 TYR OH : rot -148:sc= -0.763 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 143:sc= 0.816 USER MOD Single : A 33 HIS : no HD1:sc= -2.77 K(o=-2.8,f=-3.4) USER MOD Single : A 36 SER OG : rot 180:sc= -0.189 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= -2.45! C(o=-2.4!,f=-2.7!) USER MOD Single : A 44 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.2!) USER MOD Single : A 46 MET CE :methyl 168:sc= -0.473 (180deg=-0.661) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 MET CE :methyl -157:sc= -0.0174 (180deg=-0.833) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 SER OG : rot 160:sc= -0.0713 USER MOD Single : A 69 MET CE :methyl -121:sc= -0.0148 (180deg=-0.715) USER MOD Single : A 71 HIS : no HD1:sc= -2.14 K(o=-2.1,f=-5.4!) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 74 LYS NZ :NH3+ -128:sc= -0.201 (180deg=-1.63!) USER MOD Single : A 79 TYR OH : rot 180:sc= 0 USER MOD Single : A 81 LYS NZ :NH3+ -148:sc= -0.339 (180deg=-1.41!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.749 2.733 -10.777 1.00 0.00 N ATOM 2 CA GLY A 1 27.520 2.290 -11.409 1.00 0.00 C ATOM 3 C GLY A 1 26.911 1.089 -10.712 1.00 0.00 C ATOM 4 O GLY A 1 26.435 1.193 -9.582 1.00 0.00 O ATOM 0 H1 GLY A 1 29.126 3.556 -11.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.556 2.999 -9.790 1.00 0.00 H new ATOM 0 H3 GLY A 1 29.447 1.962 -10.797 1.00 0.00 H new ATOM 0 HA2 GLY A 1 26.800 3.109 -11.411 1.00 0.00 H new ATOM 0 HA3 GLY A 1 27.720 2.039 -12.451 1.00 0.00 H new ATOM 8 N SER A 2 26.925 -0.056 -11.389 1.00 0.00 N ATOM 9 CA SER A 2 26.365 -1.281 -10.830 1.00 0.00 C ATOM 10 C SER A 2 24.870 -1.125 -10.569 1.00 0.00 C ATOM 11 O SER A 2 24.360 -1.562 -9.537 1.00 0.00 O ATOM 12 CB SER A 2 27.085 -1.650 -9.533 1.00 0.00 C ATOM 13 OG SER A 2 26.940 -3.030 -9.244 1.00 0.00 O ATOM 0 H SER A 2 27.318 -0.160 -12.325 1.00 0.00 H new ATOM 0 HA SER A 2 26.508 -2.081 -11.556 1.00 0.00 H new ATOM 0 HB2 SER A 2 28.143 -1.402 -9.618 1.00 0.00 H new ATOM 0 HB3 SER A 2 26.684 -1.059 -8.710 1.00 0.00 H new ATOM 0 HG SER A 2 25.988 -3.248 -9.159 1.00 0.00 H new ATOM 19 N SER A 3 24.173 -0.497 -11.511 1.00 0.00 N ATOM 20 CA SER A 3 22.737 -0.279 -11.382 1.00 0.00 C ATOM 21 C SER A 3 22.389 0.235 -9.988 1.00 0.00 C ATOM 22 O SER A 3 21.406 -0.192 -9.384 1.00 0.00 O ATOM 23 CB SER A 3 21.975 -1.576 -11.664 1.00 0.00 C ATOM 24 OG SER A 3 21.793 -1.767 -13.057 1.00 0.00 O ATOM 0 H SER A 3 24.580 -0.130 -12.372 1.00 0.00 H new ATOM 0 HA SER A 3 22.442 0.474 -12.113 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.522 -2.421 -11.246 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.005 -1.547 -11.168 1.00 0.00 H new ATOM 0 HG SER A 3 21.305 -2.603 -13.212 1.00 0.00 H new ATOM 30 N GLY A 4 23.203 1.157 -9.483 1.00 0.00 N ATOM 31 CA GLY A 4 22.966 1.715 -8.165 1.00 0.00 C ATOM 32 C GLY A 4 22.714 0.646 -7.120 1.00 0.00 C ATOM 33 O GLY A 4 21.593 0.495 -6.634 1.00 0.00 O ATOM 0 H GLY A 4 24.023 1.527 -9.964 1.00 0.00 H new ATOM 0 HA2 GLY A 4 23.827 2.314 -7.867 1.00 0.00 H new ATOM 0 HA3 GLY A 4 22.109 2.387 -8.207 1.00 0.00 H new ATOM 37 N SER A 5 23.760 -0.099 -6.774 1.00 0.00 N ATOM 38 CA SER A 5 23.645 -1.163 -5.783 1.00 0.00 C ATOM 39 C SER A 5 24.711 -1.015 -4.702 1.00 0.00 C ATOM 40 O SER A 5 25.808 -1.562 -4.817 1.00 0.00 O ATOM 41 CB SER A 5 23.772 -2.531 -6.456 1.00 0.00 C ATOM 42 OG SER A 5 23.963 -3.556 -5.497 1.00 0.00 O ATOM 0 H SER A 5 24.695 0.015 -7.165 1.00 0.00 H new ATOM 0 HA SER A 5 22.664 -1.086 -5.315 1.00 0.00 H new ATOM 0 HB2 SER A 5 22.875 -2.737 -7.039 1.00 0.00 H new ATOM 0 HB3 SER A 5 24.610 -2.520 -7.153 1.00 0.00 H new ATOM 0 HG SER A 5 24.040 -4.420 -5.953 1.00 0.00 H new ATOM 48 N SER A 6 24.380 -0.271 -3.651 1.00 0.00 N ATOM 49 CA SER A 6 25.310 -0.047 -2.550 1.00 0.00 C ATOM 50 C SER A 6 24.630 0.705 -1.410 1.00 0.00 C ATOM 51 O SER A 6 24.038 1.764 -1.615 1.00 0.00 O ATOM 52 CB SER A 6 26.530 0.736 -3.036 1.00 0.00 C ATOM 53 OG SER A 6 27.679 0.420 -2.268 1.00 0.00 O ATOM 0 H SER A 6 23.475 0.187 -3.539 1.00 0.00 H new ATOM 0 HA SER A 6 25.636 -1.019 -2.179 1.00 0.00 H new ATOM 0 HB2 SER A 6 26.717 0.509 -4.086 1.00 0.00 H new ATOM 0 HB3 SER A 6 26.329 1.805 -2.972 1.00 0.00 H new ATOM 0 HG SER A 6 28.445 0.932 -2.600 1.00 0.00 H new ATOM 59 N GLY A 7 24.720 0.148 -0.206 1.00 0.00 N ATOM 60 CA GLY A 7 24.109 0.779 0.950 1.00 0.00 C ATOM 61 C GLY A 7 24.836 2.039 1.375 1.00 0.00 C ATOM 62 O GLY A 7 25.950 1.977 1.893 1.00 0.00 O ATOM 0 H GLY A 7 25.205 -0.728 -0.010 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.071 1.022 0.721 1.00 0.00 H new ATOM 0 HA3 GLY A 7 24.096 0.073 1.781 1.00 0.00 H new ATOM 66 N GLY A 8 24.204 3.188 1.153 1.00 0.00 N ATOM 67 CA GLY A 8 24.814 4.453 1.521 1.00 0.00 C ATOM 68 C GLY A 8 23.914 5.296 2.402 1.00 0.00 C ATOM 69 O GLY A 8 23.031 6.008 1.923 1.00 0.00 O ATOM 0 H GLY A 8 23.281 3.265 0.725 1.00 0.00 H new ATOM 0 HA2 GLY A 8 25.752 4.262 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 8 25.059 5.011 0.617 1.00 0.00 H new ATOM 73 N PRO A 9 24.133 5.220 3.723 1.00 0.00 N ATOM 74 CA PRO A 9 23.344 5.975 4.701 1.00 0.00 C ATOM 75 C PRO A 9 23.626 7.473 4.641 1.00 0.00 C ATOM 76 O PRO A 9 22.929 8.271 5.268 1.00 0.00 O ATOM 77 CB PRO A 9 23.799 5.399 6.044 1.00 0.00 C ATOM 78 CG PRO A 9 25.170 4.876 5.788 1.00 0.00 C ATOM 79 CD PRO A 9 25.169 4.392 4.364 1.00 0.00 C ATOM 0 HA PRO A 9 22.273 5.880 4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 9 23.806 6.164 6.821 1.00 0.00 H new ATOM 0 HB3 PRO A 9 23.130 4.607 6.382 1.00 0.00 H new ATOM 0 HG2 PRO A 9 25.919 5.655 5.935 1.00 0.00 H new ATOM 0 HG3 PRO A 9 25.413 4.066 6.475 1.00 0.00 H new ATOM 0 HD2 PRO A 9 26.142 4.529 3.892 1.00 0.00 H new ATOM 0 HD3 PRO A 9 24.931 3.330 4.301 1.00 0.00 H new ATOM 87 N ASP A 10 24.650 7.847 3.883 1.00 0.00 N ATOM 88 CA ASP A 10 25.023 9.250 3.740 1.00 0.00 C ATOM 89 C ASP A 10 24.619 9.782 2.369 1.00 0.00 C ATOM 90 O ASP A 10 24.151 10.915 2.243 1.00 0.00 O ATOM 91 CB ASP A 10 26.529 9.423 3.945 1.00 0.00 C ATOM 92 CG ASP A 10 26.887 10.801 4.467 1.00 0.00 C ATOM 93 OD1 ASP A 10 26.327 11.205 5.507 1.00 0.00 O ATOM 94 OD2 ASP A 10 27.728 11.475 3.835 1.00 0.00 O ATOM 0 H ASP A 10 25.237 7.199 3.358 1.00 0.00 H new ATOM 0 HA ASP A 10 24.493 9.821 4.502 1.00 0.00 H new ATOM 0 HB2 ASP A 10 26.887 8.668 4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 10 27.044 9.250 3.000 1.00 0.00 H new ATOM 99 N THR A 11 24.804 8.959 1.342 1.00 0.00 N ATOM 100 CA THR A 11 24.461 9.347 -0.021 1.00 0.00 C ATOM 101 C THR A 11 22.985 9.097 -0.309 1.00 0.00 C ATOM 102 O THR A 11 22.629 8.576 -1.365 1.00 0.00 O ATOM 103 CB THR A 11 25.311 8.582 -1.053 1.00 0.00 C ATOM 104 OG1 THR A 11 26.672 8.513 -0.614 1.00 0.00 O ATOM 105 CG2 THR A 11 25.245 9.257 -2.415 1.00 0.00 C ATOM 0 H THR A 11 25.190 8.019 1.428 1.00 0.00 H new ATOM 0 HA THR A 11 24.669 10.413 -0.108 1.00 0.00 H new ATOM 0 HB THR A 11 24.909 7.573 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 11 27.205 8.024 -1.275 1.00 0.00 H new ATOM 0 HG21 THR A 11 25.853 8.699 -3.127 1.00 0.00 H new ATOM 0 HG22 THR A 11 24.211 9.280 -2.760 1.00 0.00 H new ATOM 0 HG23 THR A 11 25.624 10.276 -2.335 1.00 0.00 H new ATOM 113 N ASP A 12 22.131 9.474 0.637 1.00 0.00 N ATOM 114 CA ASP A 12 20.692 9.292 0.483 1.00 0.00 C ATOM 115 C ASP A 12 19.927 10.129 1.503 1.00 0.00 C ATOM 116 O ASP A 12 20.211 10.080 2.700 1.00 0.00 O ATOM 117 CB ASP A 12 20.324 7.816 0.637 1.00 0.00 C ATOM 118 CG ASP A 12 20.532 7.030 -0.642 1.00 0.00 C ATOM 119 OD1 ASP A 12 19.607 7.007 -1.482 1.00 0.00 O ATOM 120 OD2 ASP A 12 21.620 6.440 -0.805 1.00 0.00 O ATOM 0 H ASP A 12 22.410 9.907 1.517 1.00 0.00 H new ATOM 0 HA ASP A 12 20.413 9.625 -0.517 1.00 0.00 H new ATOM 0 HB2 ASP A 12 20.926 7.376 1.432 1.00 0.00 H new ATOM 0 HB3 ASP A 12 19.281 7.735 0.944 1.00 0.00 H new ATOM 125 N ASP A 13 18.957 10.898 1.021 1.00 0.00 N ATOM 126 CA ASP A 13 18.151 11.747 1.891 1.00 0.00 C ATOM 127 C ASP A 13 16.973 10.969 2.470 1.00 0.00 C ATOM 128 O ASP A 13 16.347 10.151 1.796 1.00 0.00 O ATOM 129 CB ASP A 13 17.642 12.967 1.121 1.00 0.00 C ATOM 130 CG ASP A 13 18.685 13.530 0.176 1.00 0.00 C ATOM 131 OD1 ASP A 13 18.979 12.873 -0.845 1.00 0.00 O ATOM 132 OD2 ASP A 13 19.207 14.630 0.456 1.00 0.00 O ATOM 0 H ASP A 13 18.710 10.951 0.033 1.00 0.00 H new ATOM 0 HA ASP A 13 18.782 12.083 2.714 1.00 0.00 H new ATOM 0 HB2 ASP A 13 16.753 12.690 0.554 1.00 0.00 H new ATOM 0 HB3 ASP A 13 17.341 13.740 1.828 1.00 0.00 H new ATOM 137 N PRO A 14 16.665 11.227 3.750 1.00 0.00 N ATOM 138 CA PRO A 14 15.561 10.561 4.448 1.00 0.00 C ATOM 139 C PRO A 14 14.197 11.000 3.928 1.00 0.00 C ATOM 140 O PRO A 14 13.200 10.300 4.106 1.00 0.00 O ATOM 141 CB PRO A 14 15.746 10.999 5.903 1.00 0.00 C ATOM 142 CG PRO A 14 16.475 12.295 5.818 1.00 0.00 C ATOM 143 CD PRO A 14 17.369 12.190 4.613 1.00 0.00 C ATOM 0 HA PRO A 14 15.583 9.480 4.308 1.00 0.00 H new ATOM 0 HB2 PRO A 14 14.786 11.117 6.406 1.00 0.00 H new ATOM 0 HB3 PRO A 14 16.314 10.261 6.469 1.00 0.00 H new ATOM 0 HG2 PRO A 14 15.779 13.128 5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 14 17.058 12.475 6.722 1.00 0.00 H new ATOM 0 HD2 PRO A 14 17.495 13.154 4.120 1.00 0.00 H new ATOM 0 HD3 PRO A 14 18.365 11.837 4.881 1.00 0.00 H new ATOM 151 N ARG A 15 14.160 12.162 3.285 1.00 0.00 N ATOM 152 CA ARG A 15 12.917 12.695 2.739 1.00 0.00 C ATOM 153 C ARG A 15 12.483 11.907 1.506 1.00 0.00 C ATOM 154 O ARG A 15 11.319 11.531 1.376 1.00 0.00 O ATOM 155 CB ARG A 15 13.084 14.172 2.382 1.00 0.00 C ATOM 156 CG ARG A 15 13.451 15.049 3.568 1.00 0.00 C ATOM 157 CD ARG A 15 13.335 16.526 3.227 1.00 0.00 C ATOM 158 NE ARG A 15 14.032 17.368 4.196 1.00 0.00 N ATOM 159 CZ ARG A 15 14.299 18.653 3.994 1.00 0.00 C ATOM 160 NH1 ARG A 15 13.930 19.242 2.865 1.00 0.00 N ATOM 161 NH2 ARG A 15 14.937 19.353 4.924 1.00 0.00 N ATOM 0 H ARG A 15 14.977 12.753 3.129 1.00 0.00 H new ATOM 0 HA ARG A 15 12.144 12.599 3.501 1.00 0.00 H new ATOM 0 HB2 ARG A 15 13.856 14.267 1.618 1.00 0.00 H new ATOM 0 HB3 ARG A 15 12.155 14.538 1.944 1.00 0.00 H new ATOM 0 HG2 ARG A 15 12.798 14.817 4.409 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.470 14.827 3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 15 13.745 16.702 2.233 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.283 16.808 3.192 1.00 0.00 H new ATOM 0 HE ARG A 15 14.330 16.946 5.076 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.439 18.708 2.148 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.137 20.229 2.714 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.222 18.904 5.794 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.142 20.340 4.768 1.00 0.00 H new ATOM 175 N SER A 16 13.428 11.663 0.604 1.00 0.00 N ATOM 176 CA SER A 16 13.143 10.925 -0.621 1.00 0.00 C ATOM 177 C SER A 16 12.772 9.479 -0.309 1.00 0.00 C ATOM 178 O SER A 16 11.971 8.864 -1.015 1.00 0.00 O ATOM 179 CB SER A 16 14.352 10.963 -1.558 1.00 0.00 C ATOM 180 OG SER A 16 15.415 10.177 -1.050 1.00 0.00 O ATOM 0 H SER A 16 14.398 11.965 0.698 1.00 0.00 H new ATOM 0 HA SER A 16 12.296 11.401 -1.114 1.00 0.00 H new ATOM 0 HB2 SER A 16 14.064 10.597 -2.544 1.00 0.00 H new ATOM 0 HB3 SER A 16 14.685 11.993 -1.685 1.00 0.00 H new ATOM 0 HG SER A 16 15.532 10.363 -0.095 1.00 0.00 H new ATOM 186 N LYS A 17 13.359 8.939 0.753 1.00 0.00 N ATOM 187 CA LYS A 17 13.092 7.566 1.162 1.00 0.00 C ATOM 188 C LYS A 17 11.604 7.246 1.053 1.00 0.00 C ATOM 189 O LYS A 17 10.758 8.132 1.179 1.00 0.00 O ATOM 190 CB LYS A 17 13.570 7.336 2.597 1.00 0.00 C ATOM 191 CG LYS A 17 15.062 7.072 2.706 1.00 0.00 C ATOM 192 CD LYS A 17 15.388 5.606 2.473 1.00 0.00 C ATOM 193 CE LYS A 17 16.815 5.280 2.885 1.00 0.00 C ATOM 194 NZ LYS A 17 17.810 5.835 1.925 1.00 0.00 N ATOM 0 H LYS A 17 14.025 9.433 1.347 1.00 0.00 H new ATOM 0 HA LYS A 17 13.639 6.902 0.493 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.319 8.209 3.199 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.028 6.490 3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 17 15.595 7.684 1.978 1.00 0.00 H new ATOM 0 HG3 LYS A 17 15.414 7.371 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 17 14.694 4.984 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 17 15.248 5.364 1.419 1.00 0.00 H new ATOM 0 HE2 LYS A 17 17.007 5.682 3.880 1.00 0.00 H new ATOM 0 HE3 LYS A 17 16.936 4.199 2.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 18.618 6.227 2.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 18.142 5.079 1.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 17.366 6.587 1.361 1.00 0.00 H new ATOM 208 N HIS A 18 11.292 5.975 0.821 1.00 0.00 N ATOM 209 CA HIS A 18 9.906 5.538 0.698 1.00 0.00 C ATOM 210 C HIS A 18 9.324 5.186 2.064 1.00 0.00 C ATOM 211 O HIS A 18 10.013 4.628 2.919 1.00 0.00 O ATOM 212 CB HIS A 18 9.810 4.332 -0.237 1.00 0.00 C ATOM 213 CG HIS A 18 9.579 4.702 -1.670 1.00 0.00 C ATOM 214 ND1 HIS A 18 8.362 5.141 -2.147 1.00 0.00 N ATOM 215 CD2 HIS A 18 10.418 4.698 -2.731 1.00 0.00 C ATOM 216 CE1 HIS A 18 8.462 5.389 -3.440 1.00 0.00 C ATOM 217 NE2 HIS A 18 9.700 5.129 -3.820 1.00 0.00 N ATOM 0 H HIS A 18 11.980 5.230 0.714 1.00 0.00 H new ATOM 0 HA HIS A 18 9.328 6.361 0.277 1.00 0.00 H new ATOM 0 HB2 HIS A 18 10.730 3.752 -0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.998 3.686 0.098 1.00 0.00 H new ATOM 0 HD2 HIS A 18 11.459 4.410 -2.723 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.667 5.744 -4.078 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.064 5.232 -4.767 1.00 0.00 H new ATOM 225 N LYS A 19 8.052 5.515 2.263 1.00 0.00 N ATOM 226 CA LYS A 19 7.377 5.233 3.524 1.00 0.00 C ATOM 227 C LYS A 19 6.531 3.968 3.417 1.00 0.00 C ATOM 228 O LYS A 19 5.497 3.843 4.073 1.00 0.00 O ATOM 229 CB LYS A 19 6.494 6.416 3.929 1.00 0.00 C ATOM 230 CG LYS A 19 7.270 7.700 4.167 1.00 0.00 C ATOM 231 CD LYS A 19 6.341 8.893 4.315 1.00 0.00 C ATOM 232 CE LYS A 19 7.102 10.144 4.726 1.00 0.00 C ATOM 233 NZ LYS A 19 6.243 11.359 4.674 1.00 0.00 N ATOM 0 H LYS A 19 7.468 5.977 1.566 1.00 0.00 H new ATOM 0 HA LYS A 19 8.139 5.077 4.288 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.752 6.589 3.149 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.948 6.157 4.836 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.878 7.597 5.066 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.955 7.872 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.825 9.073 3.372 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.576 8.670 5.059 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.490 10.017 5.737 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.961 10.279 4.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.799 12.190 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.893 11.495 3.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.437 11.242 5.320 1.00 0.00 H new ATOM 247 N PHE A 20 6.979 3.030 2.588 1.00 0.00 N ATOM 248 CA PHE A 20 6.264 1.774 2.397 1.00 0.00 C ATOM 249 C PHE A 20 6.003 1.087 3.734 1.00 0.00 C ATOM 250 O PHE A 20 6.895 0.984 4.577 1.00 0.00 O ATOM 251 CB PHE A 20 7.060 0.844 1.480 1.00 0.00 C ATOM 252 CG PHE A 20 7.145 1.329 0.061 1.00 0.00 C ATOM 253 CD1 PHE A 20 6.022 1.817 -0.587 1.00 0.00 C ATOM 254 CD2 PHE A 20 8.348 1.297 -0.625 1.00 0.00 C ATOM 255 CE1 PHE A 20 6.096 2.265 -1.892 1.00 0.00 C ATOM 256 CE2 PHE A 20 8.429 1.744 -1.931 1.00 0.00 C ATOM 257 CZ PHE A 20 7.302 2.228 -2.565 1.00 0.00 C ATOM 0 H PHE A 20 7.834 3.117 2.038 1.00 0.00 H new ATOM 0 HA PHE A 20 5.305 1.999 1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 20 8.069 0.731 1.878 1.00 0.00 H new ATOM 0 HB3 PHE A 20 6.600 -0.144 1.491 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.077 1.848 -0.066 1.00 0.00 H new ATOM 0 HD2 PHE A 20 9.233 0.919 -0.134 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.213 2.643 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 20 9.373 1.715 -2.455 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.363 2.577 -3.585 1.00 0.00 H new ATOM 267 N LYS A 21 4.774 0.619 3.922 1.00 0.00 N ATOM 268 CA LYS A 21 4.393 -0.059 5.156 1.00 0.00 C ATOM 269 C LYS A 21 3.749 -1.409 4.858 1.00 0.00 C ATOM 270 O LYS A 21 2.748 -1.485 4.145 1.00 0.00 O ATOM 271 CB LYS A 21 3.429 0.812 5.964 1.00 0.00 C ATOM 272 CG LYS A 21 4.125 1.832 6.848 1.00 0.00 C ATOM 273 CD LYS A 21 4.501 1.238 8.195 1.00 0.00 C ATOM 274 CE LYS A 21 3.280 1.059 9.085 1.00 0.00 C ATOM 275 NZ LYS A 21 2.627 2.360 9.399 1.00 0.00 N ATOM 0 H LYS A 21 4.024 0.697 3.235 1.00 0.00 H new ATOM 0 HA LYS A 21 5.296 -0.229 5.742 1.00 0.00 H new ATOM 0 HB2 LYS A 21 2.762 1.334 5.278 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.807 0.169 6.586 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.022 2.197 6.347 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.471 2.691 6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.988 0.275 8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 21 5.223 1.887 8.691 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.563 0.403 8.591 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.575 0.568 10.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.034 2.255 10.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.356 3.081 9.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.034 2.654 8.596 1.00 0.00 H new ATOM 289 N ILE A 22 4.327 -2.470 5.410 1.00 0.00 N ATOM 290 CA ILE A 22 3.806 -3.816 5.205 1.00 0.00 C ATOM 291 C ILE A 22 2.352 -3.917 5.653 1.00 0.00 C ATOM 292 O ILE A 22 2.060 -3.944 6.849 1.00 0.00 O ATOM 293 CB ILE A 22 4.640 -4.864 5.966 1.00 0.00 C ATOM 294 CG1 ILE A 22 4.264 -6.275 5.510 1.00 0.00 C ATOM 295 CG2 ILE A 22 4.436 -4.715 7.466 1.00 0.00 C ATOM 296 CD1 ILE A 22 4.686 -6.584 4.090 1.00 0.00 C ATOM 0 H ILE A 22 5.156 -2.424 6.002 1.00 0.00 H new ATOM 0 HA ILE A 22 3.869 -4.020 4.136 1.00 0.00 H new ATOM 0 HB ILE A 22 5.694 -4.699 5.744 1.00 0.00 H new ATOM 0 HG12 ILE A 22 4.723 -7.000 6.183 1.00 0.00 H new ATOM 0 HG13 ILE A 22 3.185 -6.400 5.595 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.032 -5.462 7.990 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.748 -3.718 7.778 1.00 0.00 H new ATOM 0 HG23 ILE A 22 3.382 -4.857 7.706 1.00 0.00 H new ATOM 0 HD11 ILE A 22 4.387 -7.601 3.835 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.207 -5.883 3.407 1.00 0.00 H new ATOM 0 HD13 ILE A 22 5.769 -6.492 4.004 1.00 0.00 H new ATOM 308 N HIS A 23 1.443 -3.974 4.685 1.00 0.00 N ATOM 309 CA HIS A 23 0.018 -4.075 4.979 1.00 0.00 C ATOM 310 C HIS A 23 -0.656 -5.090 4.060 1.00 0.00 C ATOM 311 O HIS A 23 -0.107 -5.468 3.025 1.00 0.00 O ATOM 312 CB HIS A 23 -0.653 -2.710 4.829 1.00 0.00 C ATOM 313 CG HIS A 23 -0.676 -1.911 6.095 1.00 0.00 C ATOM 314 ND1 HIS A 23 -1.091 -0.597 6.149 1.00 0.00 N ATOM 315 CD2 HIS A 23 -0.334 -2.248 7.361 1.00 0.00 C ATOM 316 CE1 HIS A 23 -1.001 -0.160 7.393 1.00 0.00 C ATOM 317 NE2 HIS A 23 -0.545 -1.143 8.148 1.00 0.00 N ATOM 0 H HIS A 23 1.668 -3.952 3.690 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.092 -4.414 6.009 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -0.132 -2.141 4.059 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -1.676 -2.854 4.481 1.00 0.00 H new ATOM 0 HD2 HIS A 23 0.036 -3.208 7.690 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.257 0.832 7.734 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -0.377 -1.090 9.153 1.00 0.00 H new ATOM 325 N THR A 24 -1.850 -5.530 4.447 1.00 0.00 N ATOM 326 CA THR A 24 -2.598 -6.502 3.659 1.00 0.00 C ATOM 327 C THR A 24 -3.547 -5.810 2.688 1.00 0.00 C ATOM 328 O THR A 24 -4.001 -4.693 2.938 1.00 0.00 O ATOM 329 CB THR A 24 -3.408 -7.451 4.562 1.00 0.00 C ATOM 330 OG1 THR A 24 -2.737 -7.628 5.815 1.00 0.00 O ATOM 331 CG2 THR A 24 -3.603 -8.802 3.890 1.00 0.00 C ATOM 0 H THR A 24 -2.319 -5.229 5.301 1.00 0.00 H new ATOM 0 HA THR A 24 -1.867 -7.082 3.096 1.00 0.00 H new ATOM 0 HB THR A 24 -4.387 -7.004 4.735 1.00 0.00 H new ATOM 0 HG1 THR A 24 -3.329 -8.097 6.440 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.178 -9.455 4.546 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.140 -8.667 2.951 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.631 -9.253 3.690 1.00 0.00 H new ATOM 339 N TYR A 25 -3.842 -6.479 1.579 1.00 0.00 N ATOM 340 CA TYR A 25 -4.737 -5.927 0.569 1.00 0.00 C ATOM 341 C TYR A 25 -6.044 -6.712 0.510 1.00 0.00 C ATOM 342 O TYR A 25 -6.041 -7.937 0.397 1.00 0.00 O ATOM 343 CB TYR A 25 -4.060 -5.939 -0.803 1.00 0.00 C ATOM 344 CG TYR A 25 -2.741 -5.200 -0.834 1.00 0.00 C ATOM 345 CD1 TYR A 25 -1.664 -5.629 -0.067 1.00 0.00 C ATOM 346 CD2 TYR A 25 -2.571 -4.074 -1.628 1.00 0.00 C ATOM 347 CE1 TYR A 25 -0.457 -4.957 -0.091 1.00 0.00 C ATOM 348 CE2 TYR A 25 -1.368 -3.396 -1.660 1.00 0.00 C ATOM 349 CZ TYR A 25 -0.314 -3.842 -0.890 1.00 0.00 C ATOM 350 OH TYR A 25 0.886 -3.169 -0.917 1.00 0.00 O ATOM 0 H TYR A 25 -3.474 -7.404 1.357 1.00 0.00 H new ATOM 0 HA TYR A 25 -4.965 -4.898 0.846 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.895 -6.972 -1.108 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.734 -5.494 -1.535 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -1.773 -6.503 0.559 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -3.394 -3.722 -2.232 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.369 -5.303 0.512 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -1.253 -2.522 -2.284 1.00 0.00 H new ATOM 0 HH TYR A 25 0.722 -2.214 -1.062 1.00 0.00 H new ATOM 360 N GLY A 26 -7.161 -5.995 0.587 1.00 0.00 N ATOM 361 CA GLY A 26 -8.460 -6.640 0.541 1.00 0.00 C ATOM 362 C GLY A 26 -8.843 -7.073 -0.861 1.00 0.00 C ATOM 363 O GLY A 26 -9.854 -7.747 -1.055 1.00 0.00 O ATOM 0 H GLY A 26 -7.189 -4.980 0.680 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -8.454 -7.510 1.198 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.216 -5.956 0.926 1.00 0.00 H new ATOM 367 N SER A 27 -8.034 -6.683 -1.841 1.00 0.00 N ATOM 368 CA SER A 27 -8.297 -7.030 -3.232 1.00 0.00 C ATOM 369 C SER A 27 -7.000 -7.366 -3.962 1.00 0.00 C ATOM 370 O SER A 27 -5.907 -6.976 -3.551 1.00 0.00 O ATOM 371 CB SER A 27 -9.010 -5.878 -3.942 1.00 0.00 C ATOM 372 OG SER A 27 -8.480 -4.626 -3.543 1.00 0.00 O ATOM 0 H SER A 27 -7.191 -6.127 -1.697 1.00 0.00 H new ATOM 0 HA SER A 27 -8.941 -7.909 -3.245 1.00 0.00 H new ATOM 0 HB2 SER A 27 -8.907 -5.993 -5.021 1.00 0.00 H new ATOM 0 HB3 SER A 27 -10.076 -5.913 -3.718 1.00 0.00 H new ATOM 0 HG SER A 27 -8.952 -3.907 -4.012 1.00 0.00 H new ATOM 378 N PRO A 28 -7.122 -8.109 -5.072 1.00 0.00 N ATOM 379 CA PRO A 28 -5.971 -8.514 -5.884 1.00 0.00 C ATOM 380 C PRO A 28 -5.339 -7.339 -6.622 1.00 0.00 C ATOM 381 O PRO A 28 -5.829 -6.912 -7.668 1.00 0.00 O ATOM 382 CB PRO A 28 -6.572 -9.509 -6.880 1.00 0.00 C ATOM 383 CG PRO A 28 -8.008 -9.125 -6.980 1.00 0.00 C ATOM 384 CD PRO A 28 -8.394 -8.609 -5.621 1.00 0.00 C ATOM 0 HA PRO A 28 -5.169 -8.931 -5.274 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -6.077 -9.447 -7.849 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -6.460 -10.535 -6.530 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.156 -8.361 -7.744 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -8.622 -9.980 -7.262 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.141 -7.818 -5.689 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -8.819 -9.396 -4.998 1.00 0.00 H new ATOM 392 N THR A 29 -4.246 -6.818 -6.071 1.00 0.00 N ATOM 393 CA THR A 29 -3.547 -5.692 -6.676 1.00 0.00 C ATOM 394 C THR A 29 -2.322 -6.158 -7.453 1.00 0.00 C ATOM 395 O THR A 29 -1.773 -7.227 -7.183 1.00 0.00 O ATOM 396 CB THR A 29 -3.108 -4.667 -5.614 1.00 0.00 C ATOM 397 OG1 THR A 29 -3.875 -4.842 -4.417 1.00 0.00 O ATOM 398 CG2 THR A 29 -3.280 -3.246 -6.129 1.00 0.00 C ATOM 0 H THR A 29 -3.826 -7.159 -5.206 1.00 0.00 H new ATOM 0 HA THR A 29 -4.249 -5.216 -7.361 1.00 0.00 H new ATOM 0 HB THR A 29 -2.053 -4.832 -5.396 1.00 0.00 H new ATOM 0 HG1 THR A 29 -3.303 -4.688 -3.636 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.963 -2.540 -5.361 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.672 -3.107 -7.023 1.00 0.00 H new ATOM 0 HG23 THR A 29 -4.328 -3.072 -6.372 1.00 0.00 H new ATOM 406 N PHE A 30 -1.897 -5.351 -8.419 1.00 0.00 N ATOM 407 CA PHE A 30 -0.735 -5.681 -9.236 1.00 0.00 C ATOM 408 C PHE A 30 0.445 -4.776 -8.896 1.00 0.00 C ATOM 409 O PHE A 30 0.310 -3.553 -8.846 1.00 0.00 O ATOM 410 CB PHE A 30 -1.077 -5.555 -10.722 1.00 0.00 C ATOM 411 CG PHE A 30 -1.856 -6.722 -11.259 1.00 0.00 C ATOM 412 CD1 PHE A 30 -3.239 -6.745 -11.177 1.00 0.00 C ATOM 413 CD2 PHE A 30 -1.205 -7.796 -11.845 1.00 0.00 C ATOM 414 CE1 PHE A 30 -3.958 -7.818 -11.669 1.00 0.00 C ATOM 415 CE2 PHE A 30 -1.919 -8.871 -12.340 1.00 0.00 C ATOM 416 CZ PHE A 30 -3.297 -8.882 -12.253 1.00 0.00 C ATOM 0 H PHE A 30 -2.340 -4.463 -8.656 1.00 0.00 H new ATOM 0 HA PHE A 30 -0.453 -6.712 -9.021 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.652 -4.642 -10.878 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.153 -5.452 -11.292 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -3.761 -5.915 -10.724 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -0.127 -7.793 -11.916 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.036 -7.825 -11.597 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.400 -9.702 -12.794 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.857 -9.720 -12.640 1.00 0.00 H new ATOM 426 N CYS A 31 1.603 -5.385 -8.661 1.00 0.00 N ATOM 427 CA CYS A 31 2.807 -4.635 -8.325 1.00 0.00 C ATOM 428 C CYS A 31 3.056 -3.522 -9.338 1.00 0.00 C ATOM 429 O CYS A 31 2.565 -3.573 -10.466 1.00 0.00 O ATOM 430 CB CYS A 31 4.016 -5.571 -8.270 1.00 0.00 C ATOM 431 SG CYS A 31 5.571 -4.750 -7.792 1.00 0.00 S ATOM 0 H CYS A 31 1.733 -6.396 -8.697 1.00 0.00 H new ATOM 0 HA CYS A 31 2.661 -4.182 -7.344 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.809 -6.374 -7.562 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.148 -6.035 -9.248 1.00 0.00 H new ATOM 436 N ASP A 32 3.823 -2.518 -8.928 1.00 0.00 N ATOM 437 CA ASP A 32 4.139 -1.392 -9.800 1.00 0.00 C ATOM 438 C ASP A 32 5.574 -1.485 -10.309 1.00 0.00 C ATOM 439 O ASP A 32 5.885 -1.027 -11.408 1.00 0.00 O ATOM 440 CB ASP A 32 3.933 -0.071 -9.057 1.00 0.00 C ATOM 441 CG ASP A 32 3.778 1.105 -10.001 1.00 0.00 C ATOM 442 OD1 ASP A 32 3.178 0.923 -11.081 1.00 0.00 O ATOM 443 OD2 ASP A 32 4.255 2.208 -9.660 1.00 0.00 O ATOM 0 H ASP A 32 4.237 -2.460 -7.998 1.00 0.00 H new ATOM 0 HA ASP A 32 3.466 -1.427 -10.656 1.00 0.00 H new ATOM 0 HB2 ASP A 32 3.047 -0.146 -8.426 1.00 0.00 H new ATOM 0 HB3 ASP A 32 4.781 0.107 -8.396 1.00 0.00 H new ATOM 448 N HIS A 33 6.446 -2.081 -9.501 1.00 0.00 N ATOM 449 CA HIS A 33 7.849 -2.235 -9.869 1.00 0.00 C ATOM 450 C HIS A 33 8.010 -3.273 -10.975 1.00 0.00 C ATOM 451 O HIS A 33 8.379 -2.943 -12.102 1.00 0.00 O ATOM 452 CB HIS A 33 8.677 -2.639 -8.649 1.00 0.00 C ATOM 453 CG HIS A 33 10.129 -2.845 -8.953 1.00 0.00 C ATOM 454 ND1 HIS A 33 11.036 -1.809 -9.031 1.00 0.00 N ATOM 455 CD2 HIS A 33 10.831 -3.976 -9.196 1.00 0.00 C ATOM 456 CE1 HIS A 33 12.232 -2.294 -9.312 1.00 0.00 C ATOM 457 NE2 HIS A 33 12.135 -3.607 -9.416 1.00 0.00 N ATOM 0 H HIS A 33 6.205 -2.465 -8.587 1.00 0.00 H new ATOM 0 HA HIS A 33 8.209 -1.276 -10.241 1.00 0.00 H new ATOM 0 HB2 HIS A 33 8.580 -1.869 -7.883 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.268 -3.558 -8.230 1.00 0.00 H new ATOM 0 HD2 HIS A 33 10.438 -4.982 -9.214 1.00 0.00 H new ATOM 0 HE1 HIS A 33 13.135 -1.715 -9.436 1.00 0.00 H new ATOM 0 HE2 HIS A 33 12.904 -4.244 -9.626 1.00 0.00 H new ATOM 465 N CYS A 34 7.731 -4.530 -10.645 1.00 0.00 N ATOM 466 CA CYS A 34 7.846 -5.618 -11.609 1.00 0.00 C ATOM 467 C CYS A 34 6.615 -5.680 -12.508 1.00 0.00 C ATOM 468 O CYS A 34 6.724 -5.899 -13.714 1.00 0.00 O ATOM 469 CB CYS A 34 8.029 -6.953 -10.883 1.00 0.00 C ATOM 470 SG CYS A 34 6.600 -7.449 -9.869 1.00 0.00 S ATOM 0 H CYS A 34 7.424 -4.820 -9.717 1.00 0.00 H new ATOM 0 HA CYS A 34 8.720 -5.428 -12.232 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.226 -7.731 -11.620 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.910 -6.889 -10.244 1.00 0.00 H new ATOM 475 N GLY A 35 5.442 -5.485 -11.912 1.00 0.00 N ATOM 476 CA GLY A 35 4.208 -5.523 -12.673 1.00 0.00 C ATOM 477 C GLY A 35 3.605 -6.912 -12.732 1.00 0.00 C ATOM 478 O GLY A 35 3.414 -7.468 -13.814 1.00 0.00 O ATOM 0 H GLY A 35 5.325 -5.301 -10.915 1.00 0.00 H new ATOM 0 HA2 GLY A 35 3.488 -4.837 -12.227 1.00 0.00 H new ATOM 0 HA3 GLY A 35 4.399 -5.170 -13.686 1.00 0.00 H new ATOM 482 N SER A 36 3.305 -7.475 -11.566 1.00 0.00 N ATOM 483 CA SER A 36 2.725 -8.811 -11.489 1.00 0.00 C ATOM 484 C SER A 36 1.680 -8.886 -10.380 1.00 0.00 C ATOM 485 O SER A 36 1.770 -8.177 -9.377 1.00 0.00 O ATOM 486 CB SER A 36 3.820 -9.852 -11.245 1.00 0.00 C ATOM 487 OG SER A 36 4.129 -9.952 -9.865 1.00 0.00 O ATOM 0 H SER A 36 3.454 -7.027 -10.662 1.00 0.00 H new ATOM 0 HA SER A 36 2.237 -9.024 -12.440 1.00 0.00 H new ATOM 0 HB2 SER A 36 3.494 -10.822 -11.619 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.716 -9.580 -11.803 1.00 0.00 H new ATOM 0 HG SER A 36 4.830 -10.624 -9.735 1.00 0.00 H new ATOM 493 N LEU A 37 0.688 -9.750 -10.568 1.00 0.00 N ATOM 494 CA LEU A 37 -0.376 -9.919 -9.585 1.00 0.00 C ATOM 495 C LEU A 37 0.198 -10.272 -8.217 1.00 0.00 C ATOM 496 O LEU A 37 1.001 -11.198 -8.088 1.00 0.00 O ATOM 497 CB LEU A 37 -1.348 -11.009 -10.039 1.00 0.00 C ATOM 498 CG LEU A 37 -2.707 -11.032 -9.338 1.00 0.00 C ATOM 499 CD1 LEU A 37 -2.605 -11.745 -7.999 1.00 0.00 C ATOM 500 CD2 LEU A 37 -3.234 -9.616 -9.151 1.00 0.00 C ATOM 0 H LEU A 37 0.599 -10.344 -11.392 1.00 0.00 H new ATOM 0 HA LEU A 37 -0.913 -8.974 -9.501 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.516 -10.895 -11.110 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.870 -11.978 -9.893 1.00 0.00 H new ATOM 0 HG LEU A 37 -3.409 -11.581 -9.966 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.582 -11.751 -7.515 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.272 -12.771 -8.157 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -1.888 -11.225 -7.363 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -4.202 -9.651 -8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -2.532 -9.044 -8.544 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -3.346 -9.138 -10.124 1.00 0.00 H new ATOM 512 N LEU A 38 -0.220 -9.531 -7.197 1.00 0.00 N ATOM 513 CA LEU A 38 0.251 -9.767 -5.836 1.00 0.00 C ATOM 514 C LEU A 38 -0.461 -10.963 -5.213 1.00 0.00 C ATOM 515 O LEU A 38 -1.678 -10.948 -5.029 1.00 0.00 O ATOM 516 CB LEU A 38 0.029 -8.522 -4.975 1.00 0.00 C ATOM 517 CG LEU A 38 0.847 -7.287 -5.357 1.00 0.00 C ATOM 518 CD1 LEU A 38 0.286 -6.046 -4.681 1.00 0.00 C ATOM 519 CD2 LEU A 38 2.310 -7.483 -4.988 1.00 0.00 C ATOM 0 H LEU A 38 -0.884 -8.762 -7.286 1.00 0.00 H new ATOM 0 HA LEU A 38 1.318 -9.985 -5.880 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -1.028 -8.260 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 38 0.254 -8.776 -3.939 1.00 0.00 H new ATOM 0 HG LEU A 38 0.780 -7.149 -6.436 1.00 0.00 H new ATOM 0 HD11 LEU A 38 0.880 -5.177 -4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.747 -5.897 -4.994 1.00 0.00 H new ATOM 0 HD13 LEU A 38 0.322 -6.173 -3.599 1.00 0.00 H new ATOM 0 HD21 LEU A 38 2.878 -6.595 -5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.396 -7.646 -3.914 1.00 0.00 H new ATOM 0 HD23 LEU A 38 2.706 -8.348 -5.519 1.00 0.00 H new ATOM 531 N TYR A 39 0.306 -11.998 -4.889 1.00 0.00 N ATOM 532 CA TYR A 39 -0.251 -13.204 -4.287 1.00 0.00 C ATOM 533 C TYR A 39 0.163 -13.322 -2.823 1.00 0.00 C ATOM 534 O TYR A 39 1.327 -13.124 -2.477 1.00 0.00 O ATOM 535 CB TYR A 39 0.205 -14.442 -5.059 1.00 0.00 C ATOM 536 CG TYR A 39 -0.599 -14.703 -6.314 1.00 0.00 C ATOM 537 CD1 TYR A 39 -1.867 -15.267 -6.245 1.00 0.00 C ATOM 538 CD2 TYR A 39 -0.089 -14.388 -7.567 1.00 0.00 C ATOM 539 CE1 TYR A 39 -2.605 -15.508 -7.388 1.00 0.00 C ATOM 540 CE2 TYR A 39 -0.820 -14.624 -8.715 1.00 0.00 C ATOM 541 CZ TYR A 39 -2.077 -15.184 -8.620 1.00 0.00 C ATOM 542 OH TYR A 39 -2.808 -15.422 -9.762 1.00 0.00 O ATOM 0 H TYR A 39 1.315 -12.026 -5.033 1.00 0.00 H new ATOM 0 HA TYR A 39 -1.338 -13.135 -4.334 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.255 -14.326 -5.328 1.00 0.00 H new ATOM 0 HB3 TYR A 39 0.137 -15.312 -4.406 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -2.283 -15.521 -5.281 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.896 -13.951 -7.645 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -3.589 -15.947 -7.317 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -0.410 -14.371 -9.682 1.00 0.00 H new ATOM 0 HH TYR A 39 -2.293 -15.136 -10.545 1.00 0.00 H new ATOM 552 N GLY A 40 -0.801 -13.649 -1.967 1.00 0.00 N ATOM 553 CA GLY A 40 -0.518 -13.790 -0.551 1.00 0.00 C ATOM 554 C GLY A 40 -1.730 -13.503 0.314 1.00 0.00 C ATOM 555 O GLY A 40 -2.575 -12.680 -0.042 1.00 0.00 O ATOM 0 H GLY A 40 -1.772 -13.819 -2.229 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.166 -14.802 -0.353 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.290 -13.112 -0.276 1.00 0.00 H new ATOM 559 N LEU A 41 -1.818 -14.183 1.451 1.00 0.00 N ATOM 560 CA LEU A 41 -2.937 -13.999 2.369 1.00 0.00 C ATOM 561 C LEU A 41 -2.660 -12.859 3.344 1.00 0.00 C ATOM 562 O LEU A 41 -3.500 -11.982 3.544 1.00 0.00 O ATOM 563 CB LEU A 41 -3.207 -15.291 3.141 1.00 0.00 C ATOM 564 CG LEU A 41 -4.659 -15.535 3.555 1.00 0.00 C ATOM 565 CD1 LEU A 41 -5.559 -15.602 2.331 1.00 0.00 C ATOM 566 CD2 LEU A 41 -4.773 -16.812 4.374 1.00 0.00 C ATOM 0 H LEU A 41 -1.128 -14.867 1.760 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.819 -13.744 1.781 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.878 -16.131 2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.589 -15.290 4.039 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.985 -14.700 4.175 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -6.588 -15.776 2.645 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.501 -14.661 1.785 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.234 -16.417 1.685 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.813 -16.969 4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.428 -17.658 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.160 -16.725 5.271 1.00 0.00 H new ATOM 578 N ILE A 42 -1.475 -12.877 3.946 1.00 0.00 N ATOM 579 CA ILE A 42 -1.086 -11.843 4.897 1.00 0.00 C ATOM 580 C ILE A 42 0.240 -11.203 4.501 1.00 0.00 C ATOM 581 O ILE A 42 1.175 -11.890 4.087 1.00 0.00 O ATOM 582 CB ILE A 42 -0.964 -12.409 6.324 1.00 0.00 C ATOM 583 CG1 ILE A 42 -0.607 -11.293 7.309 1.00 0.00 C ATOM 584 CG2 ILE A 42 0.079 -13.515 6.368 1.00 0.00 C ATOM 585 CD1 ILE A 42 -1.800 -10.478 7.757 1.00 0.00 C ATOM 0 H ILE A 42 -0.768 -13.596 3.792 1.00 0.00 H new ATOM 0 HA ILE A 42 -1.871 -11.087 4.880 1.00 0.00 H new ATOM 0 HB ILE A 42 -1.926 -12.832 6.615 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.128 -11.732 8.184 1.00 0.00 H new ATOM 0 HG13 ILE A 42 0.123 -10.629 6.845 1.00 0.00 H new ATOM 0 HG21 ILE A 42 0.153 -13.905 7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.214 -14.318 5.692 1.00 0.00 H new ATOM 0 HG23 ILE A 42 1.046 -13.116 6.061 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -1.472 -9.706 8.453 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -2.267 -10.010 6.890 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -2.521 -11.130 8.251 1.00 0.00 H new ATOM 597 N HIS A 43 0.315 -9.882 4.631 1.00 0.00 N ATOM 598 CA HIS A 43 1.528 -9.148 4.289 1.00 0.00 C ATOM 599 C HIS A 43 1.960 -9.449 2.857 1.00 0.00 C ATOM 600 O HIS A 43 3.106 -9.822 2.610 1.00 0.00 O ATOM 601 CB HIS A 43 2.656 -9.504 5.259 1.00 0.00 C ATOM 602 CG HIS A 43 2.256 -9.417 6.700 1.00 0.00 C ATOM 603 ND1 HIS A 43 2.448 -10.446 7.598 1.00 0.00 N ATOM 604 CD2 HIS A 43 1.673 -8.415 7.398 1.00 0.00 C ATOM 605 CE1 HIS A 43 1.999 -10.081 8.785 1.00 0.00 C ATOM 606 NE2 HIS A 43 1.524 -8.852 8.691 1.00 0.00 N ATOM 0 H HIS A 43 -0.450 -9.298 4.971 1.00 0.00 H new ATOM 0 HA HIS A 43 1.312 -8.083 4.369 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.001 -10.516 5.047 1.00 0.00 H new ATOM 0 HB3 HIS A 43 3.499 -8.836 5.084 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.379 -7.451 7.010 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.017 -10.685 9.680 1.00 0.00 H new ATOM 0 HE2 HIS A 43 1.113 -8.315 9.455 1.00 0.00 H new ATOM 614 N GLN A 44 1.033 -9.284 1.918 1.00 0.00 N ATOM 615 CA GLN A 44 1.319 -9.540 0.511 1.00 0.00 C ATOM 616 C GLN A 44 2.393 -8.590 -0.008 1.00 0.00 C ATOM 617 O GLN A 44 3.462 -9.021 -0.437 1.00 0.00 O ATOM 618 CB GLN A 44 0.045 -9.394 -0.324 1.00 0.00 C ATOM 619 CG GLN A 44 -0.970 -10.499 -0.083 1.00 0.00 C ATOM 620 CD GLN A 44 -2.372 -10.106 -0.506 1.00 0.00 C ATOM 621 OE1 GLN A 44 -2.676 -10.033 -1.697 1.00 0.00 O ATOM 622 NE2 GLN A 44 -3.235 -9.850 0.470 1.00 0.00 N ATOM 0 H GLN A 44 0.079 -8.975 2.106 1.00 0.00 H new ATOM 0 HA GLN A 44 1.690 -10.561 0.421 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -0.417 -8.432 -0.101 1.00 0.00 H new ATOM 0 HB3 GLN A 44 0.312 -9.382 -1.381 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -0.666 -11.392 -0.630 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -0.973 -10.759 0.975 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -2.940 -9.923 1.444 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.193 -9.580 0.246 1.00 0.00 H new ATOM 631 N GLY A 45 2.100 -7.293 0.035 1.00 0.00 N ATOM 632 CA GLY A 45 3.051 -6.303 -0.435 1.00 0.00 C ATOM 633 C GLY A 45 3.187 -5.132 0.518 1.00 0.00 C ATOM 634 O GLY A 45 2.904 -5.257 1.709 1.00 0.00 O ATOM 0 H GLY A 45 1.222 -6.911 0.387 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.025 -6.774 -0.569 1.00 0.00 H new ATOM 0 HA3 GLY A 45 2.737 -5.937 -1.413 1.00 0.00 H new ATOM 638 N MET A 46 3.622 -3.991 -0.007 1.00 0.00 N ATOM 639 CA MET A 46 3.795 -2.793 0.807 1.00 0.00 C ATOM 640 C MET A 46 3.048 -1.610 0.198 1.00 0.00 C ATOM 641 O MET A 46 2.892 -1.521 -1.020 1.00 0.00 O ATOM 642 CB MET A 46 5.280 -2.455 0.946 1.00 0.00 C ATOM 643 CG MET A 46 6.144 -3.653 1.306 1.00 0.00 C ATOM 644 SD MET A 46 7.696 -3.178 2.092 1.00 0.00 S ATOM 645 CE MET A 46 7.107 -2.582 3.675 1.00 0.00 C ATOM 0 H MET A 46 3.861 -3.871 -0.991 1.00 0.00 H new ATOM 0 HA MET A 46 3.381 -2.993 1.795 1.00 0.00 H new ATOM 0 HB2 MET A 46 5.637 -2.029 0.008 1.00 0.00 H new ATOM 0 HB3 MET A 46 5.400 -1.688 1.711 1.00 0.00 H new ATOM 0 HG2 MET A 46 5.588 -4.309 1.976 1.00 0.00 H new ATOM 0 HG3 MET A 46 6.358 -4.226 0.404 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.951 -2.453 4.352 1.00 0.00 H new ATOM 0 HE2 MET A 46 6.601 -1.626 3.539 1.00 0.00 H new ATOM 0 HE3 MET A 46 6.409 -3.304 4.099 1.00 0.00 H new ATOM 655 N LYS A 47 2.587 -0.704 1.053 1.00 0.00 N ATOM 656 CA LYS A 47 1.857 0.475 0.601 1.00 0.00 C ATOM 657 C LYS A 47 2.441 1.745 1.211 1.00 0.00 C ATOM 658 O LYS A 47 2.542 1.869 2.432 1.00 0.00 O ATOM 659 CB LYS A 47 0.376 0.354 0.967 1.00 0.00 C ATOM 660 CG LYS A 47 -0.453 1.556 0.550 1.00 0.00 C ATOM 661 CD LYS A 47 -0.985 1.403 -0.865 1.00 0.00 C ATOM 662 CE LYS A 47 -2.350 0.733 -0.878 1.00 0.00 C ATOM 663 NZ LYS A 47 -2.247 -0.739 -0.674 1.00 0.00 N ATOM 0 H LYS A 47 2.706 -0.763 2.064 1.00 0.00 H new ATOM 0 HA LYS A 47 1.953 0.537 -0.483 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.034 -0.540 0.497 1.00 0.00 H new ATOM 0 HB3 LYS A 47 0.287 0.218 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -1.286 1.682 1.241 1.00 0.00 H new ATOM 0 HG3 LYS A 47 0.155 2.459 0.616 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -1.055 2.383 -1.336 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -0.284 0.814 -1.457 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -2.974 1.165 -0.096 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -2.844 0.934 -1.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -3.121 -1.197 -1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -1.439 -1.109 -1.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -2.108 -0.941 0.337 1.00 0.00 H new ATOM 677 N CYS A 48 2.823 2.686 0.355 1.00 0.00 N ATOM 678 CA CYS A 48 3.396 3.947 0.810 1.00 0.00 C ATOM 679 C CYS A 48 2.317 4.857 1.390 1.00 0.00 C ATOM 680 O CYS A 48 1.124 4.627 1.191 1.00 0.00 O ATOM 681 CB CYS A 48 4.108 4.654 -0.346 1.00 0.00 C ATOM 682 SG CYS A 48 5.503 5.704 0.172 1.00 0.00 S ATOM 0 H CYS A 48 2.746 2.599 -0.658 1.00 0.00 H new ATOM 0 HA CYS A 48 4.120 3.727 1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.473 3.904 -1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.385 5.268 -0.883 1.00 0.00 H new ATOM 687 N ASP A 49 2.745 5.890 2.107 1.00 0.00 N ATOM 688 CA ASP A 49 1.817 6.835 2.715 1.00 0.00 C ATOM 689 C ASP A 49 1.755 8.130 1.911 1.00 0.00 C ATOM 690 O ASP A 49 0.864 8.957 2.111 1.00 0.00 O ATOM 691 CB ASP A 49 2.232 7.135 4.157 1.00 0.00 C ATOM 692 CG ASP A 49 1.824 6.036 5.117 1.00 0.00 C ATOM 693 OD1 ASP A 49 0.606 5.851 5.326 1.00 0.00 O ATOM 694 OD2 ASP A 49 2.722 5.359 5.660 1.00 0.00 O ATOM 0 H ASP A 49 3.729 6.094 2.281 1.00 0.00 H new ATOM 0 HA ASP A 49 0.826 6.382 2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 49 3.313 7.269 4.201 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.781 8.076 4.473 1.00 0.00 H new ATOM 699 N THR A 50 2.708 8.301 1.000 1.00 0.00 N ATOM 700 CA THR A 50 2.764 9.496 0.167 1.00 0.00 C ATOM 701 C THR A 50 2.431 9.170 -1.284 1.00 0.00 C ATOM 702 O THR A 50 1.588 9.822 -1.900 1.00 0.00 O ATOM 703 CB THR A 50 4.153 10.158 0.227 1.00 0.00 C ATOM 704 OG1 THR A 50 4.166 11.344 -0.576 1.00 0.00 O ATOM 705 CG2 THR A 50 5.231 9.200 -0.257 1.00 0.00 C ATOM 0 H THR A 50 3.452 7.627 0.820 1.00 0.00 H new ATOM 0 HA THR A 50 2.022 10.191 0.560 1.00 0.00 H new ATOM 0 HB THR A 50 4.361 10.420 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 50 5.052 11.760 -0.531 1.00 0.00 H new ATOM 0 HG21 THR A 50 6.203 9.690 -0.205 1.00 0.00 H new ATOM 0 HG22 THR A 50 5.239 8.312 0.375 1.00 0.00 H new ATOM 0 HG23 THR A 50 5.025 8.911 -1.288 1.00 0.00 H new ATOM 713 N CYS A 51 3.098 8.156 -1.826 1.00 0.00 N ATOM 714 CA CYS A 51 2.873 7.743 -3.206 1.00 0.00 C ATOM 715 C CYS A 51 1.914 6.558 -3.269 1.00 0.00 C ATOM 716 O CYS A 51 1.524 6.119 -4.351 1.00 0.00 O ATOM 717 CB CYS A 51 4.200 7.374 -3.873 1.00 0.00 C ATOM 718 SG CYS A 51 4.890 5.780 -3.325 1.00 0.00 S ATOM 0 H CYS A 51 3.799 7.605 -1.330 1.00 0.00 H new ATOM 0 HA CYS A 51 2.425 8.580 -3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 51 4.055 7.343 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.927 8.161 -3.671 1.00 0.00 H new ATOM 723 N ASP A 52 1.538 6.046 -2.103 1.00 0.00 N ATOM 724 CA ASP A 52 0.623 4.913 -2.025 1.00 0.00 C ATOM 725 C ASP A 52 0.856 3.945 -3.181 1.00 0.00 C ATOM 726 O ASP A 52 -0.070 3.611 -3.920 1.00 0.00 O ATOM 727 CB ASP A 52 -0.827 5.399 -2.034 1.00 0.00 C ATOM 728 CG ASP A 52 -1.181 6.138 -3.310 1.00 0.00 C ATOM 729 OD1 ASP A 52 -0.710 7.281 -3.483 1.00 0.00 O ATOM 730 OD2 ASP A 52 -1.931 5.574 -4.135 1.00 0.00 O ATOM 0 H ASP A 52 1.852 6.397 -1.198 1.00 0.00 H new ATOM 0 HA ASP A 52 0.815 4.386 -1.090 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -1.494 4.545 -1.915 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.993 6.055 -1.179 1.00 0.00 H new ATOM 735 N MET A 53 2.099 3.500 -3.332 1.00 0.00 N ATOM 736 CA MET A 53 2.453 2.571 -4.398 1.00 0.00 C ATOM 737 C MET A 53 2.380 1.128 -3.909 1.00 0.00 C ATOM 738 O MET A 53 2.856 0.807 -2.820 1.00 0.00 O ATOM 739 CB MET A 53 3.858 2.874 -4.922 1.00 0.00 C ATOM 740 CG MET A 53 4.101 2.372 -6.336 1.00 0.00 C ATOM 741 SD MET A 53 5.510 3.173 -7.125 1.00 0.00 S ATOM 742 CE MET A 53 6.835 2.059 -6.663 1.00 0.00 C ATOM 0 H MET A 53 2.877 3.768 -2.730 1.00 0.00 H new ATOM 0 HA MET A 53 1.736 2.697 -5.209 1.00 0.00 H new ATOM 0 HB2 MET A 53 4.023 3.951 -4.894 1.00 0.00 H new ATOM 0 HB3 MET A 53 4.591 2.422 -4.254 1.00 0.00 H new ATOM 0 HG2 MET A 53 4.267 1.295 -6.311 1.00 0.00 H new ATOM 0 HG3 MET A 53 3.208 2.543 -6.937 1.00 0.00 H new ATOM 0 HE1 MET A 53 7.787 2.589 -6.705 1.00 0.00 H new ATOM 0 HE2 MET A 53 6.667 1.694 -5.650 1.00 0.00 H new ATOM 0 HE3 MET A 53 6.859 1.216 -7.353 1.00 0.00 H new ATOM 752 N ASN A 54 1.782 0.262 -4.720 1.00 0.00 N ATOM 753 CA ASN A 54 1.646 -1.147 -4.368 1.00 0.00 C ATOM 754 C ASN A 54 2.759 -1.976 -5.003 1.00 0.00 C ATOM 755 O ASN A 54 2.742 -2.241 -6.205 1.00 0.00 O ATOM 756 CB ASN A 54 0.282 -1.677 -4.815 1.00 0.00 C ATOM 757 CG ASN A 54 -0.806 -0.625 -4.721 1.00 0.00 C ATOM 758 OD1 ASN A 54 -1.251 -0.272 -3.629 1.00 0.00 O ATOM 759 ND2 ASN A 54 -1.240 -0.119 -5.870 1.00 0.00 N ATOM 0 H ASN A 54 1.384 0.511 -5.625 1.00 0.00 H new ATOM 0 HA ASN A 54 1.725 -1.234 -3.284 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.352 -2.032 -5.843 1.00 0.00 H new ATOM 0 HB3 ASN A 54 0.009 -2.534 -4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -1.971 0.592 -5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.842 -0.442 -6.752 1.00 0.00 H new ATOM 766 N VAL A 55 3.726 -2.382 -4.186 1.00 0.00 N ATOM 767 CA VAL A 55 4.847 -3.182 -4.666 1.00 0.00 C ATOM 768 C VAL A 55 5.137 -4.343 -3.723 1.00 0.00 C ATOM 769 O VAL A 55 4.691 -4.352 -2.575 1.00 0.00 O ATOM 770 CB VAL A 55 6.120 -2.329 -4.820 1.00 0.00 C ATOM 771 CG1 VAL A 55 5.935 -1.284 -5.910 1.00 0.00 C ATOM 772 CG2 VAL A 55 6.484 -1.673 -3.497 1.00 0.00 C ATOM 0 H VAL A 55 3.756 -2.170 -3.189 1.00 0.00 H new ATOM 0 HA VAL A 55 4.561 -3.574 -5.642 1.00 0.00 H new ATOM 0 HB VAL A 55 6.941 -2.983 -5.114 1.00 0.00 H new ATOM 0 HG11 VAL A 55 6.845 -0.691 -6.004 1.00 0.00 H new ATOM 0 HG12 VAL A 55 5.726 -1.780 -6.858 1.00 0.00 H new ATOM 0 HG13 VAL A 55 5.102 -0.631 -5.650 1.00 0.00 H new ATOM 0 HG21 VAL A 55 7.386 -1.074 -3.624 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.665 -1.031 -3.172 1.00 0.00 H new ATOM 0 HG23 VAL A 55 6.662 -2.443 -2.746 1.00 0.00 H new ATOM 782 N HIS A 56 5.889 -5.324 -4.214 1.00 0.00 N ATOM 783 CA HIS A 56 6.240 -6.491 -3.414 1.00 0.00 C ATOM 784 C HIS A 56 7.196 -6.110 -2.287 1.00 0.00 C ATOM 785 O HIS A 56 7.961 -5.153 -2.404 1.00 0.00 O ATOM 786 CB HIS A 56 6.876 -7.567 -4.295 1.00 0.00 C ATOM 787 CG HIS A 56 5.929 -8.162 -5.291 1.00 0.00 C ATOM 788 ND1 HIS A 56 5.944 -7.837 -6.631 1.00 0.00 N ATOM 789 CD2 HIS A 56 4.936 -9.068 -5.136 1.00 0.00 C ATOM 790 CE1 HIS A 56 5.000 -8.516 -7.257 1.00 0.00 C ATOM 791 NE2 HIS A 56 4.374 -9.271 -6.373 1.00 0.00 N ATOM 0 H HIS A 56 6.266 -5.333 -5.162 1.00 0.00 H new ATOM 0 HA HIS A 56 5.325 -6.887 -2.973 1.00 0.00 H new ATOM 0 HB2 HIS A 56 7.725 -7.136 -4.826 1.00 0.00 H new ATOM 0 HB3 HIS A 56 7.268 -8.361 -3.659 1.00 0.00 H new ATOM 0 HD2 HIS A 56 4.640 -9.543 -4.212 1.00 0.00 H new ATOM 0 HE1 HIS A 56 4.778 -8.463 -8.313 1.00 0.00 H new ATOM 0 HE2 HIS A 56 3.599 -9.902 -6.576 1.00 0.00 H new ATOM 799 N LYS A 57 7.145 -6.865 -1.194 1.00 0.00 N ATOM 800 CA LYS A 57 8.006 -6.607 -0.046 1.00 0.00 C ATOM 801 C LYS A 57 9.477 -6.686 -0.440 1.00 0.00 C ATOM 802 O LYS A 57 10.330 -6.057 0.186 1.00 0.00 O ATOM 803 CB LYS A 57 7.712 -7.610 1.073 1.00 0.00 C ATOM 804 CG LYS A 57 7.933 -7.049 2.467 1.00 0.00 C ATOM 805 CD LYS A 57 9.361 -7.267 2.936 1.00 0.00 C ATOM 806 CE LYS A 57 9.768 -6.239 3.981 1.00 0.00 C ATOM 807 NZ LYS A 57 11.205 -6.363 4.350 1.00 0.00 N ATOM 0 H LYS A 57 6.517 -7.660 -1.080 1.00 0.00 H new ATOM 0 HA LYS A 57 7.798 -5.599 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.679 -7.946 0.986 1.00 0.00 H new ATOM 0 HB3 LYS A 57 8.345 -8.487 0.939 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.707 -5.983 2.471 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.243 -7.524 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.459 -8.269 3.353 1.00 0.00 H new ATOM 0 HD3 LYS A 57 10.038 -7.208 2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.576 -5.237 3.598 1.00 0.00 H new ATOM 0 HE3 LYS A 57 9.152 -6.363 4.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 11.443 -5.645 5.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 11.383 -7.311 4.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 11.794 -6.219 3.505 1.00 0.00 H new ATOM 821 N GLN A 58 9.766 -7.459 -1.481 1.00 0.00 N ATOM 822 CA GLN A 58 11.135 -7.618 -1.958 1.00 0.00 C ATOM 823 C GLN A 58 11.458 -6.590 -3.037 1.00 0.00 C ATOM 824 O GLN A 58 12.596 -6.136 -3.157 1.00 0.00 O ATOM 825 CB GLN A 58 11.347 -9.031 -2.503 1.00 0.00 C ATOM 826 CG GLN A 58 10.404 -9.392 -3.640 1.00 0.00 C ATOM 827 CD GLN A 58 10.966 -10.472 -4.544 1.00 0.00 C ATOM 828 OE1 GLN A 58 11.416 -11.518 -4.075 1.00 0.00 O ATOM 829 NE2 GLN A 58 10.943 -10.224 -5.848 1.00 0.00 N ATOM 0 H GLN A 58 9.071 -7.985 -2.011 1.00 0.00 H new ATOM 0 HA GLN A 58 11.808 -7.457 -1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 58 12.376 -9.127 -2.851 1.00 0.00 H new ATOM 0 HB3 GLN A 58 11.216 -9.748 -1.692 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.454 -9.729 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 58 10.196 -8.500 -4.231 1.00 0.00 H new ATOM 0 HE21 GLN A 58 10.561 -9.344 -6.193 1.00 0.00 H new ATOM 0 HE22 GLN A 58 11.308 -10.914 -6.505 1.00 0.00 H new ATOM 838 N CYS A 59 10.449 -6.226 -3.822 1.00 0.00 N ATOM 839 CA CYS A 59 10.624 -5.252 -4.892 1.00 0.00 C ATOM 840 C CYS A 59 11.097 -3.912 -4.336 1.00 0.00 C ATOM 841 O CYS A 59 11.856 -3.191 -4.984 1.00 0.00 O ATOM 842 CB CYS A 59 9.314 -5.065 -5.660 1.00 0.00 C ATOM 843 SG CYS A 59 9.111 -6.199 -7.071 1.00 0.00 S ATOM 0 H CYS A 59 9.501 -6.592 -3.737 1.00 0.00 H new ATOM 0 HA CYS A 59 11.385 -5.631 -5.574 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.479 -5.204 -4.973 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.261 -4.038 -6.022 1.00 0.00 H new ATOM 848 N VAL A 60 10.641 -3.584 -3.131 1.00 0.00 N ATOM 849 CA VAL A 60 11.017 -2.331 -2.486 1.00 0.00 C ATOM 850 C VAL A 60 12.531 -2.149 -2.481 1.00 0.00 C ATOM 851 O VAL A 60 13.031 -1.026 -2.414 1.00 0.00 O ATOM 852 CB VAL A 60 10.498 -2.268 -1.038 1.00 0.00 C ATOM 853 CG1 VAL A 60 8.985 -2.420 -1.005 1.00 0.00 C ATOM 854 CG2 VAL A 60 11.168 -3.335 -0.185 1.00 0.00 C ATOM 0 H VAL A 60 10.011 -4.168 -2.582 1.00 0.00 H new ATOM 0 HA VAL A 60 10.559 -1.527 -3.063 1.00 0.00 H new ATOM 0 HB VAL A 60 10.750 -1.292 -0.623 1.00 0.00 H new ATOM 0 HG11 VAL A 60 8.637 -2.373 0.027 1.00 0.00 H new ATOM 0 HG12 VAL A 60 8.526 -1.616 -1.580 1.00 0.00 H new ATOM 0 HG13 VAL A 60 8.706 -3.381 -1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 60 10.789 -3.276 0.835 1.00 0.00 H new ATOM 0 HG22 VAL A 60 10.949 -4.320 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 60 12.246 -3.174 -0.182 1.00 0.00 H new ATOM 864 N ILE A 61 13.255 -3.261 -2.552 1.00 0.00 N ATOM 865 CA ILE A 61 14.712 -3.223 -2.557 1.00 0.00 C ATOM 866 C ILE A 61 15.244 -2.678 -3.878 1.00 0.00 C ATOM 867 O ILE A 61 16.318 -2.081 -3.927 1.00 0.00 O ATOM 868 CB ILE A 61 15.312 -4.621 -2.313 1.00 0.00 C ATOM 869 CG1 ILE A 61 16.752 -4.501 -1.808 1.00 0.00 C ATOM 870 CG2 ILE A 61 15.260 -5.449 -3.588 1.00 0.00 C ATOM 871 CD1 ILE A 61 17.239 -5.730 -1.075 1.00 0.00 C ATOM 0 H ILE A 61 12.857 -4.198 -2.607 1.00 0.00 H new ATOM 0 HA ILE A 61 15.013 -2.560 -1.746 1.00 0.00 H new ATOM 0 HB ILE A 61 14.720 -5.126 -1.550 1.00 0.00 H new ATOM 0 HG12 ILE A 61 17.411 -4.308 -2.655 1.00 0.00 H new ATOM 0 HG13 ILE A 61 16.825 -3.639 -1.145 1.00 0.00 H new ATOM 0 HG21 ILE A 61 15.687 -6.434 -3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 61 14.224 -5.558 -3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 61 15.831 -4.949 -4.370 1.00 0.00 H new ATOM 0 HD11 ILE A 61 18.266 -5.574 -0.746 1.00 0.00 H new ATOM 0 HD12 ILE A 61 16.604 -5.912 -0.208 1.00 0.00 H new ATOM 0 HD13 ILE A 61 17.198 -6.591 -1.742 1.00 0.00 H new ATOM 883 N ASN A 62 14.482 -2.885 -4.947 1.00 0.00 N ATOM 884 CA ASN A 62 14.876 -2.413 -6.270 1.00 0.00 C ATOM 885 C ASN A 62 14.343 -1.007 -6.526 1.00 0.00 C ATOM 886 O ASN A 62 15.012 -0.181 -7.147 1.00 0.00 O ATOM 887 CB ASN A 62 14.363 -3.369 -7.349 1.00 0.00 C ATOM 888 CG ASN A 62 15.118 -4.684 -7.362 1.00 0.00 C ATOM 889 OD1 ASN A 62 16.233 -4.767 -7.877 1.00 0.00 O ATOM 890 ND2 ASN A 62 14.512 -5.720 -6.794 1.00 0.00 N ATOM 0 H ASN A 62 13.588 -3.376 -4.923 1.00 0.00 H new ATOM 0 HA ASN A 62 15.965 -2.383 -6.309 1.00 0.00 H new ATOM 0 HB2 ASN A 62 13.303 -3.563 -7.185 1.00 0.00 H new ATOM 0 HB3 ASN A 62 14.452 -2.892 -8.325 1.00 0.00 H new ATOM 0 HD21 ASN A 62 14.971 -6.631 -6.773 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.587 -5.605 -6.379 1.00 0.00 H new ATOM 897 N VAL A 63 13.133 -0.741 -6.042 1.00 0.00 N ATOM 898 CA VAL A 63 12.510 0.566 -6.217 1.00 0.00 C ATOM 899 C VAL A 63 13.409 1.678 -5.688 1.00 0.00 C ATOM 900 O VAL A 63 13.989 1.580 -4.607 1.00 0.00 O ATOM 901 CB VAL A 63 11.148 0.638 -5.502 1.00 0.00 C ATOM 902 CG1 VAL A 63 10.539 2.024 -5.652 1.00 0.00 C ATOM 903 CG2 VAL A 63 10.206 -0.428 -6.042 1.00 0.00 C ATOM 0 H VAL A 63 12.565 -1.413 -5.526 1.00 0.00 H new ATOM 0 HA VAL A 63 12.358 0.704 -7.287 1.00 0.00 H new ATOM 0 HB VAL A 63 11.304 0.449 -4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 63 9.577 2.056 -5.140 1.00 0.00 H new ATOM 0 HG12 VAL A 63 11.208 2.765 -5.214 1.00 0.00 H new ATOM 0 HG13 VAL A 63 10.395 2.246 -6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 63 9.248 -0.363 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 63 10.054 -0.272 -7.110 1.00 0.00 H new ATOM 0 HG23 VAL A 63 10.640 -1.414 -5.878 1.00 0.00 H new ATOM 913 N PRO A 64 13.528 2.763 -6.468 1.00 0.00 N ATOM 914 CA PRO A 64 14.354 3.916 -6.098 1.00 0.00 C ATOM 915 C PRO A 64 13.766 4.700 -4.929 1.00 0.00 C ATOM 916 O PRO A 64 12.548 4.758 -4.759 1.00 0.00 O ATOM 917 CB PRO A 64 14.357 4.772 -7.367 1.00 0.00 C ATOM 918 CG PRO A 64 13.101 4.401 -8.078 1.00 0.00 C ATOM 919 CD PRO A 64 12.865 2.948 -7.770 1.00 0.00 C ATOM 0 HA PRO A 64 15.348 3.615 -5.767 1.00 0.00 H new ATOM 0 HB2 PRO A 64 14.377 5.835 -7.127 1.00 0.00 H new ATOM 0 HB3 PRO A 64 15.234 4.567 -7.980 1.00 0.00 H new ATOM 0 HG2 PRO A 64 12.265 5.013 -7.739 1.00 0.00 H new ATOM 0 HG3 PRO A 64 13.198 4.562 -9.152 1.00 0.00 H new ATOM 0 HD2 PRO A 64 11.801 2.716 -7.716 1.00 0.00 H new ATOM 0 HD3 PRO A 64 13.294 2.300 -8.535 1.00 0.00 H new ATOM 927 N SER A 65 14.638 5.302 -4.127 1.00 0.00 N ATOM 928 CA SER A 65 14.205 6.079 -2.972 1.00 0.00 C ATOM 929 C SER A 65 13.817 7.495 -3.386 1.00 0.00 C ATOM 930 O SER A 65 13.752 8.402 -2.554 1.00 0.00 O ATOM 931 CB SER A 65 15.314 6.129 -1.919 1.00 0.00 C ATOM 932 OG SER A 65 15.231 5.022 -1.039 1.00 0.00 O ATOM 0 H SER A 65 15.649 5.266 -4.256 1.00 0.00 H new ATOM 0 HA SER A 65 13.330 5.591 -2.544 1.00 0.00 H new ATOM 0 HB2 SER A 65 16.287 6.135 -2.411 1.00 0.00 H new ATOM 0 HB3 SER A 65 15.239 7.056 -1.351 1.00 0.00 H new ATOM 0 HG SER A 65 16.095 4.891 -0.596 1.00 0.00 H new ATOM 938 N LEU A 66 13.559 7.678 -4.676 1.00 0.00 N ATOM 939 CA LEU A 66 13.176 8.984 -5.202 1.00 0.00 C ATOM 940 C LEU A 66 11.676 9.215 -5.048 1.00 0.00 C ATOM 941 O LEU A 66 11.067 9.950 -5.825 1.00 0.00 O ATOM 942 CB LEU A 66 13.572 9.098 -6.675 1.00 0.00 C ATOM 943 CG LEU A 66 15.063 9.294 -6.956 1.00 0.00 C ATOM 944 CD1 LEU A 66 15.481 10.723 -6.646 1.00 0.00 C ATOM 945 CD2 LEU A 66 15.892 8.307 -6.148 1.00 0.00 C ATOM 0 H LEU A 66 13.608 6.939 -5.377 1.00 0.00 H new ATOM 0 HA LEU A 66 13.703 9.747 -4.630 1.00 0.00 H new ATOM 0 HB2 LEU A 66 13.241 8.196 -7.190 1.00 0.00 H new ATOM 0 HB3 LEU A 66 13.027 9.934 -7.113 1.00 0.00 H new ATOM 0 HG LEU A 66 15.241 9.106 -8.015 1.00 0.00 H new ATOM 0 HD11 LEU A 66 16.545 10.844 -6.852 1.00 0.00 H new ATOM 0 HD12 LEU A 66 14.910 11.412 -7.269 1.00 0.00 H new ATOM 0 HD13 LEU A 66 15.288 10.939 -5.595 1.00 0.00 H new ATOM 0 HD21 LEU A 66 16.950 8.461 -6.360 1.00 0.00 H new ATOM 0 HD22 LEU A 66 15.709 8.463 -5.085 1.00 0.00 H new ATOM 0 HD23 LEU A 66 15.612 7.289 -6.419 1.00 0.00 H new ATOM 957 N CYS A 67 11.087 8.585 -4.038 1.00 0.00 N ATOM 958 CA CYS A 67 9.658 8.722 -3.779 1.00 0.00 C ATOM 959 C CYS A 67 9.203 10.163 -3.993 1.00 0.00 C ATOM 960 O CYS A 67 9.934 11.107 -3.696 1.00 0.00 O ATOM 961 CB CYS A 67 9.333 8.280 -2.351 1.00 0.00 C ATOM 962 SG CYS A 67 7.560 8.354 -1.936 1.00 0.00 S ATOM 0 H CYS A 67 11.577 7.974 -3.385 1.00 0.00 H new ATOM 0 HA CYS A 67 9.123 8.082 -4.481 1.00 0.00 H new ATOM 0 HB2 CYS A 67 9.686 7.259 -2.209 1.00 0.00 H new ATOM 0 HB3 CYS A 67 9.885 8.909 -1.653 1.00 0.00 H new ATOM 967 N GLY A 68 7.989 10.324 -4.510 1.00 0.00 N ATOM 968 CA GLY A 68 7.456 11.651 -4.755 1.00 0.00 C ATOM 969 C GLY A 68 7.359 11.973 -6.233 1.00 0.00 C ATOM 970 O GLY A 68 7.502 13.128 -6.634 1.00 0.00 O ATOM 0 H GLY A 68 7.365 9.558 -4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 68 6.467 11.731 -4.303 1.00 0.00 H new ATOM 0 HA3 GLY A 68 8.091 12.390 -4.266 1.00 0.00 H new ATOM 974 N MET A 69 7.117 10.950 -7.045 1.00 0.00 N ATOM 975 CA MET A 69 7.001 11.130 -8.488 1.00 0.00 C ATOM 976 C MET A 69 6.417 9.884 -9.147 1.00 0.00 C ATOM 977 O MET A 69 6.948 8.784 -8.996 1.00 0.00 O ATOM 978 CB MET A 69 8.369 11.448 -9.095 1.00 0.00 C ATOM 979 CG MET A 69 9.466 10.493 -8.655 1.00 0.00 C ATOM 980 SD MET A 69 11.113 11.066 -9.115 1.00 0.00 S ATOM 981 CE MET A 69 11.347 12.400 -7.943 1.00 0.00 C ATOM 0 H MET A 69 6.997 9.988 -6.729 1.00 0.00 H new ATOM 0 HA MET A 69 6.326 11.966 -8.671 1.00 0.00 H new ATOM 0 HB2 MET A 69 8.290 11.422 -10.182 1.00 0.00 H new ATOM 0 HB3 MET A 69 8.652 12.464 -8.821 1.00 0.00 H new ATOM 0 HG2 MET A 69 9.419 10.366 -7.573 1.00 0.00 H new ATOM 0 HG3 MET A 69 9.289 9.514 -9.099 1.00 0.00 H new ATOM 0 HE1 MET A 69 11.516 13.332 -8.482 1.00 0.00 H new ATOM 0 HE2 MET A 69 10.458 12.497 -7.320 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.209 12.183 -7.313 1.00 0.00 H new ATOM 991 N ASP A 70 5.322 10.065 -9.876 1.00 0.00 N ATOM 992 CA ASP A 70 4.666 8.956 -10.558 1.00 0.00 C ATOM 993 C ASP A 70 4.359 9.315 -12.009 1.00 0.00 C ATOM 994 O ASP A 70 3.313 8.944 -12.543 1.00 0.00 O ATOM 995 CB ASP A 70 3.376 8.572 -9.831 1.00 0.00 C ATOM 996 CG ASP A 70 3.624 7.623 -8.675 1.00 0.00 C ATOM 997 OD1 ASP A 70 4.748 7.631 -8.131 1.00 0.00 O ATOM 998 OD2 ASP A 70 2.694 6.873 -8.314 1.00 0.00 O ATOM 0 H ASP A 70 4.870 10.969 -10.010 1.00 0.00 H new ATOM 0 HA ASP A 70 5.346 8.104 -10.549 1.00 0.00 H new ATOM 0 HB2 ASP A 70 2.890 9.474 -9.459 1.00 0.00 H new ATOM 0 HB3 ASP A 70 2.688 8.107 -10.538 1.00 0.00 H new ATOM 1003 N HIS A 71 5.276 10.040 -12.641 1.00 0.00 N ATOM 1004 CA HIS A 71 5.103 10.450 -14.030 1.00 0.00 C ATOM 1005 C HIS A 71 6.418 10.342 -14.796 1.00 0.00 C ATOM 1006 O HIS A 71 7.446 10.865 -14.364 1.00 0.00 O ATOM 1007 CB HIS A 71 4.576 11.884 -14.098 1.00 0.00 C ATOM 1008 CG HIS A 71 4.364 12.378 -15.496 1.00 0.00 C ATOM 1009 ND1 HIS A 71 4.405 11.553 -16.600 1.00 0.00 N ATOM 1010 CD2 HIS A 71 4.107 13.621 -15.966 1.00 0.00 C ATOM 1011 CE1 HIS A 71 4.184 12.267 -17.689 1.00 0.00 C ATOM 1012 NE2 HIS A 71 3.999 13.525 -17.332 1.00 0.00 N ATOM 0 H HIS A 71 6.147 10.356 -12.213 1.00 0.00 H new ATOM 0 HA HIS A 71 4.377 9.781 -14.493 1.00 0.00 H new ATOM 0 HB2 HIS A 71 3.633 11.942 -13.554 1.00 0.00 H new ATOM 0 HB3 HIS A 71 5.278 12.545 -13.590 1.00 0.00 H new ATOM 0 HD2 HIS A 71 4.006 14.521 -15.377 1.00 0.00 H new ATOM 0 HE1 HIS A 71 4.159 11.887 -18.700 1.00 0.00 H new ATOM 0 HE2 HIS A 71 3.807 14.299 -17.967 1.00 0.00 H new ATOM 1020 N THR A 72 6.379 9.660 -15.936 1.00 0.00 N ATOM 1021 CA THR A 72 7.567 9.482 -16.761 1.00 0.00 C ATOM 1022 C THR A 72 7.300 9.891 -18.205 1.00 0.00 C ATOM 1023 O THR A 72 6.195 9.712 -18.716 1.00 0.00 O ATOM 1024 CB THR A 72 8.055 8.021 -16.736 1.00 0.00 C ATOM 1025 OG1 THR A 72 9.305 7.910 -17.424 1.00 0.00 O ATOM 1026 CG2 THR A 72 7.032 7.097 -17.380 1.00 0.00 C ATOM 0 H THR A 72 5.537 9.222 -16.309 1.00 0.00 H new ATOM 0 HA THR A 72 8.342 10.124 -16.341 1.00 0.00 H new ATOM 0 HB THR A 72 8.186 7.723 -15.696 1.00 0.00 H new ATOM 0 HG1 THR A 72 9.609 6.979 -17.402 1.00 0.00 H new ATOM 0 HG21 THR A 72 7.399 6.071 -17.350 1.00 0.00 H new ATOM 0 HG22 THR A 72 6.090 7.161 -16.835 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.873 7.396 -18.416 1.00 0.00 H new ATOM 1034 N GLU A 73 8.319 10.440 -18.858 1.00 0.00 N ATOM 1035 CA GLU A 73 8.193 10.875 -20.244 1.00 0.00 C ATOM 1036 C GLU A 73 7.329 12.129 -20.344 1.00 0.00 C ATOM 1037 O GLU A 73 6.457 12.230 -21.208 1.00 0.00 O ATOM 1038 CB GLU A 73 7.590 9.758 -21.099 1.00 0.00 C ATOM 1039 CG GLU A 73 7.937 9.867 -22.575 1.00 0.00 C ATOM 1040 CD GLU A 73 7.620 8.599 -23.343 1.00 0.00 C ATOM 1041 OE1 GLU A 73 8.055 7.514 -22.905 1.00 0.00 O ATOM 1042 OE2 GLU A 73 6.935 8.692 -24.384 1.00 0.00 O ATOM 0 H GLU A 73 9.241 10.594 -18.450 1.00 0.00 H new ATOM 0 HA GLU A 73 9.190 11.111 -20.616 1.00 0.00 H new ATOM 0 HB2 GLU A 73 7.938 8.796 -20.723 1.00 0.00 H new ATOM 0 HB3 GLU A 73 6.506 9.771 -20.987 1.00 0.00 H new ATOM 0 HG2 GLU A 73 7.387 10.700 -23.013 1.00 0.00 H new ATOM 0 HG3 GLU A 73 8.998 10.095 -22.679 1.00 0.00 H new ATOM 1049 N LYS A 74 7.577 13.084 -19.454 1.00 0.00 N ATOM 1050 CA LYS A 74 6.824 14.332 -19.441 1.00 0.00 C ATOM 1051 C LYS A 74 6.764 14.946 -20.836 1.00 0.00 C ATOM 1052 O LYS A 74 7.791 15.125 -21.490 1.00 0.00 O ATOM 1053 CB LYS A 74 7.459 15.324 -18.462 1.00 0.00 C ATOM 1054 CG LYS A 74 7.259 14.951 -17.004 1.00 0.00 C ATOM 1055 CD LYS A 74 7.897 15.970 -16.075 1.00 0.00 C ATOM 1056 CE LYS A 74 6.970 17.149 -15.819 1.00 0.00 C ATOM 1057 NZ LYS A 74 7.095 18.192 -16.875 1.00 0.00 N ATOM 0 H LYS A 74 8.294 13.017 -18.732 1.00 0.00 H new ATOM 0 HA LYS A 74 5.807 14.111 -19.117 1.00 0.00 H new ATOM 0 HB2 LYS A 74 8.527 15.392 -18.668 1.00 0.00 H new ATOM 0 HB3 LYS A 74 7.038 16.314 -18.636 1.00 0.00 H new ATOM 0 HG2 LYS A 74 6.193 14.879 -16.789 1.00 0.00 H new ATOM 0 HG3 LYS A 74 7.689 13.967 -16.817 1.00 0.00 H new ATOM 0 HD2 LYS A 74 8.150 15.493 -15.128 1.00 0.00 H new ATOM 0 HD3 LYS A 74 8.830 16.327 -16.511 1.00 0.00 H new ATOM 0 HE2 LYS A 74 5.939 16.798 -15.776 1.00 0.00 H new ATOM 0 HE3 LYS A 74 7.199 17.587 -14.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 7.263 19.117 -16.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 7.892 17.959 -17.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 6.217 18.229 -17.432 1.00 0.00 H new ATOM 1071 N ARG A 75 5.555 15.268 -21.284 1.00 0.00 N ATOM 1072 CA ARG A 75 5.362 15.863 -22.601 1.00 0.00 C ATOM 1073 C ARG A 75 5.124 17.366 -22.489 1.00 0.00 C ATOM 1074 O ARG A 75 4.331 17.820 -21.666 1.00 0.00 O ATOM 1075 CB ARG A 75 4.181 15.201 -23.314 1.00 0.00 C ATOM 1076 CG ARG A 75 4.469 13.783 -23.780 1.00 0.00 C ATOM 1077 CD ARG A 75 5.238 13.772 -25.091 1.00 0.00 C ATOM 1078 NE ARG A 75 4.482 14.393 -26.175 1.00 0.00 N ATOM 1079 CZ ARG A 75 5.021 14.757 -27.333 1.00 0.00 C ATOM 1080 NH1 ARG A 75 6.313 14.563 -27.556 1.00 0.00 N ATOM 1081 NH2 ARG A 75 4.267 15.317 -28.271 1.00 0.00 N ATOM 0 H ARG A 75 4.695 15.127 -20.755 1.00 0.00 H new ATOM 0 HA ARG A 75 6.269 15.699 -23.183 1.00 0.00 H new ATOM 0 HB2 ARG A 75 3.323 15.186 -22.642 1.00 0.00 H new ATOM 0 HB3 ARG A 75 3.901 15.808 -24.175 1.00 0.00 H new ATOM 0 HG2 ARG A 75 5.042 13.258 -23.016 1.00 0.00 H new ATOM 0 HG3 ARG A 75 3.531 13.242 -23.903 1.00 0.00 H new ATOM 0 HD2 ARG A 75 6.184 14.298 -24.961 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.480 12.744 -25.361 1.00 0.00 H new ATOM 0 HE ARG A 75 3.485 14.556 -26.035 1.00 0.00 H new ATOM 0 HH11 ARG A 75 6.896 14.133 -26.837 1.00 0.00 H new ATOM 0 HH12 ARG A 75 6.725 14.843 -28.446 1.00 0.00 H new ATOM 0 HH21 ARG A 75 3.272 15.468 -28.103 1.00 0.00 H new ATOM 0 HH22 ARG A 75 4.682 15.596 -29.160 1.00 0.00 H new ATOM 1095 N GLY A 76 5.819 18.133 -23.324 1.00 0.00 N ATOM 1096 CA GLY A 76 5.670 19.577 -23.303 1.00 0.00 C ATOM 1097 C GLY A 76 5.404 20.153 -24.679 1.00 0.00 C ATOM 1098 O GLY A 76 4.440 20.894 -24.873 1.00 0.00 O ATOM 0 H GLY A 76 6.482 17.780 -24.014 1.00 0.00 H new ATOM 0 HA2 GLY A 76 4.851 19.845 -22.636 1.00 0.00 H new ATOM 0 HA3 GLY A 76 6.575 20.026 -22.893 1.00 0.00 H new ATOM 1102 N ARG A 77 6.260 19.813 -25.637 1.00 0.00 N ATOM 1103 CA ARG A 77 6.113 20.304 -27.002 1.00 0.00 C ATOM 1104 C ARG A 77 5.063 19.497 -27.760 1.00 0.00 C ATOM 1105 O ARG A 77 4.725 18.379 -27.371 1.00 0.00 O ATOM 1106 CB ARG A 77 7.453 20.236 -27.738 1.00 0.00 C ATOM 1107 CG ARG A 77 7.630 21.326 -28.782 1.00 0.00 C ATOM 1108 CD ARG A 77 8.569 20.885 -29.894 1.00 0.00 C ATOM 1109 NE ARG A 77 9.947 20.757 -29.428 1.00 0.00 N ATOM 1110 CZ ARG A 77 10.992 20.660 -30.243 1.00 0.00 C ATOM 1111 NH1 ARG A 77 10.817 20.677 -31.557 1.00 0.00 N ATOM 1112 NH2 ARG A 77 12.216 20.546 -29.743 1.00 0.00 N ATOM 0 H ARG A 77 7.062 19.200 -25.493 1.00 0.00 H new ATOM 0 HA ARG A 77 5.784 21.342 -26.955 1.00 0.00 H new ATOM 0 HB2 ARG A 77 8.262 20.307 -27.010 1.00 0.00 H new ATOM 0 HB3 ARG A 77 7.543 19.263 -28.222 1.00 0.00 H new ATOM 0 HG2 ARG A 77 6.660 21.587 -29.205 1.00 0.00 H new ATOM 0 HG3 ARG A 77 8.023 22.225 -28.308 1.00 0.00 H new ATOM 0 HD2 ARG A 77 8.232 19.929 -30.295 1.00 0.00 H new ATOM 0 HD3 ARG A 77 8.528 21.606 -30.710 1.00 0.00 H new ATOM 0 HE ARG A 77 10.117 20.741 -28.422 1.00 0.00 H new ATOM 0 HH11 ARG A 77 9.878 20.765 -31.945 1.00 0.00 H new ATOM 0 HH12 ARG A 77 11.621 20.602 -32.180 1.00 0.00 H new ATOM 0 HH21 ARG A 77 12.355 20.533 -28.733 1.00 0.00 H new ATOM 0 HH22 ARG A 77 13.018 20.472 -30.369 1.00 0.00 H new ATOM 1126 N ILE A 78 4.552 20.071 -28.844 1.00 0.00 N ATOM 1127 CA ILE A 78 3.541 19.406 -29.656 1.00 0.00 C ATOM 1128 C ILE A 78 4.041 19.180 -31.079 1.00 0.00 C ATOM 1129 O ILE A 78 5.080 19.708 -31.474 1.00 0.00 O ATOM 1130 CB ILE A 78 2.234 20.218 -29.706 1.00 0.00 C ATOM 1131 CG1 ILE A 78 2.157 21.022 -31.006 1.00 0.00 C ATOM 1132 CG2 ILE A 78 2.137 21.141 -28.500 1.00 0.00 C ATOM 1133 CD1 ILE A 78 3.309 21.985 -31.190 1.00 0.00 C ATOM 0 H ILE A 78 4.822 20.995 -29.180 1.00 0.00 H new ATOM 0 HA ILE A 78 3.342 18.443 -29.185 1.00 0.00 H new ATOM 0 HB ILE A 78 1.392 19.526 -29.678 1.00 0.00 H new ATOM 0 HG12 ILE A 78 2.133 20.332 -31.849 1.00 0.00 H new ATOM 0 HG13 ILE A 78 1.221 21.580 -31.024 1.00 0.00 H new ATOM 0 HG21 ILE A 78 1.208 21.708 -28.550 1.00 0.00 H new ATOM 0 HG22 ILE A 78 2.151 20.548 -27.586 1.00 0.00 H new ATOM 0 HG23 ILE A 78 2.982 21.829 -28.499 1.00 0.00 H new ATOM 0 HD11 ILE A 78 3.189 22.520 -32.132 1.00 0.00 H new ATOM 0 HD12 ILE A 78 3.322 22.698 -30.366 1.00 0.00 H new ATOM 0 HD13 ILE A 78 4.248 21.431 -31.205 1.00 0.00 H new ATOM 1145 N TYR A 79 3.293 18.393 -31.845 1.00 0.00 N ATOM 1146 CA TYR A 79 3.660 18.096 -33.224 1.00 0.00 C ATOM 1147 C TYR A 79 2.449 18.206 -34.146 1.00 0.00 C ATOM 1148 O TYR A 79 1.304 18.126 -33.699 1.00 0.00 O ATOM 1149 CB TYR A 79 4.264 16.694 -33.323 1.00 0.00 C ATOM 1150 CG TYR A 79 5.673 16.603 -32.782 1.00 0.00 C ATOM 1151 CD1 TYR A 79 5.917 16.636 -31.415 1.00 0.00 C ATOM 1152 CD2 TYR A 79 6.761 16.484 -33.638 1.00 0.00 C ATOM 1153 CE1 TYR A 79 7.203 16.553 -30.916 1.00 0.00 C ATOM 1154 CE2 TYR A 79 8.050 16.400 -33.149 1.00 0.00 C ATOM 1155 CZ TYR A 79 8.266 16.435 -31.787 1.00 0.00 C ATOM 1156 OH TYR A 79 9.548 16.352 -31.295 1.00 0.00 O ATOM 0 H TYR A 79 2.429 17.949 -31.534 1.00 0.00 H new ATOM 0 HA TYR A 79 4.403 18.828 -33.541 1.00 0.00 H new ATOM 0 HB2 TYR A 79 3.629 15.995 -32.779 1.00 0.00 H new ATOM 0 HB3 TYR A 79 4.263 16.380 -34.367 1.00 0.00 H new ATOM 0 HD1 TYR A 79 5.087 16.728 -30.730 1.00 0.00 H new ATOM 0 HD2 TYR A 79 6.596 16.457 -34.705 1.00 0.00 H new ATOM 0 HE1 TYR A 79 7.375 16.580 -29.850 1.00 0.00 H new ATOM 0 HE2 TYR A 79 8.884 16.307 -33.829 1.00 0.00 H new ATOM 0 HH TYR A 79 10.180 16.272 -32.040 1.00 0.00 H new ATOM 1166 N LEU A 80 2.711 18.390 -35.435 1.00 0.00 N ATOM 1167 CA LEU A 80 1.643 18.511 -36.422 1.00 0.00 C ATOM 1168 C LEU A 80 1.574 17.268 -37.304 1.00 0.00 C ATOM 1169 O LEU A 80 2.464 17.020 -38.117 1.00 0.00 O ATOM 1170 CB LEU A 80 1.861 19.753 -37.289 1.00 0.00 C ATOM 1171 CG LEU A 80 0.686 20.168 -38.174 1.00 0.00 C ATOM 1172 CD1 LEU A 80 0.759 21.653 -38.496 1.00 0.00 C ATOM 1173 CD2 LEU A 80 0.664 19.344 -39.453 1.00 0.00 C ATOM 0 H LEU A 80 3.653 18.459 -35.821 1.00 0.00 H new ATOM 0 HA LEU A 80 0.698 18.609 -35.888 1.00 0.00 H new ATOM 0 HB2 LEU A 80 2.110 20.589 -36.635 1.00 0.00 H new ATOM 0 HB3 LEU A 80 2.727 19.578 -37.928 1.00 0.00 H new ATOM 0 HG LEU A 80 -0.239 19.980 -37.629 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.085 21.930 -39.127 1.00 0.00 H new ATOM 0 HD12 LEU A 80 0.725 22.228 -37.571 1.00 0.00 H new ATOM 0 HD13 LEU A 80 1.690 21.866 -39.022 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -0.179 19.653 -40.071 1.00 0.00 H new ATOM 0 HD22 LEU A 80 1.593 19.500 -40.002 1.00 0.00 H new ATOM 0 HD23 LEU A 80 0.563 18.288 -39.204 1.00 0.00 H new ATOM 1185 N LYS A 81 0.509 16.491 -37.138 1.00 0.00 N ATOM 1186 CA LYS A 81 0.320 15.275 -37.920 1.00 0.00 C ATOM 1187 C LYS A 81 -1.003 15.316 -38.679 1.00 0.00 C ATOM 1188 O LYS A 81 -2.076 15.306 -38.077 1.00 0.00 O ATOM 1189 CB LYS A 81 0.358 14.046 -37.009 1.00 0.00 C ATOM 1190 CG LYS A 81 0.930 12.809 -37.679 1.00 0.00 C ATOM 1191 CD LYS A 81 0.306 11.537 -37.128 1.00 0.00 C ATOM 1192 CE LYS A 81 -1.021 11.229 -37.805 1.00 0.00 C ATOM 1193 NZ LYS A 81 -2.168 11.847 -37.085 1.00 0.00 N ATOM 0 H LYS A 81 -0.237 16.682 -36.469 1.00 0.00 H new ATOM 0 HA LYS A 81 1.133 15.209 -38.643 1.00 0.00 H new ATOM 0 HB2 LYS A 81 0.952 14.278 -36.125 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -0.653 13.828 -36.665 1.00 0.00 H new ATOM 0 HG2 LYS A 81 0.758 12.864 -38.754 1.00 0.00 H new ATOM 0 HG3 LYS A 81 2.009 12.780 -37.530 1.00 0.00 H new ATOM 0 HD2 LYS A 81 0.992 10.702 -37.272 1.00 0.00 H new ATOM 0 HD3 LYS A 81 0.152 11.641 -36.054 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -0.998 11.594 -38.832 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -1.162 10.149 -37.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -3.008 11.243 -37.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -1.933 11.945 -36.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -2.365 12.785 -37.487 1.00 0.00 H new ATOM 1207 N ALA A 82 -0.918 15.363 -40.005 1.00 0.00 N ATOM 1208 CA ALA A 82 -2.108 15.403 -40.845 1.00 0.00 C ATOM 1209 C ALA A 82 -2.079 14.292 -41.890 1.00 0.00 C ATOM 1210 O ALA A 82 -3.123 13.861 -42.379 1.00 0.00 O ATOM 1211 CB ALA A 82 -2.233 16.761 -41.519 1.00 0.00 C ATOM 0 H ALA A 82 -0.037 15.374 -40.520 1.00 0.00 H new ATOM 0 HA ALA A 82 -2.978 15.245 -40.208 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -3.126 16.776 -42.143 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -2.308 17.539 -40.759 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -1.354 16.942 -42.138 1.00 0.00 H new ATOM 1217 N GLU A 83 -0.877 13.834 -42.228 1.00 0.00 N ATOM 1218 CA GLU A 83 -0.714 12.774 -43.216 1.00 0.00 C ATOM 1219 C GLU A 83 -1.580 13.038 -44.444 1.00 0.00 C ATOM 1220 O GLU A 83 -2.252 12.139 -44.949 1.00 0.00 O ATOM 1221 CB GLU A 83 -1.075 11.418 -42.606 1.00 0.00 C ATOM 1222 CG GLU A 83 0.065 10.776 -41.833 1.00 0.00 C ATOM 1223 CD GLU A 83 1.181 10.289 -42.737 1.00 0.00 C ATOM 1224 OE1 GLU A 83 0.919 9.411 -43.585 1.00 0.00 O ATOM 1225 OE2 GLU A 83 2.318 10.788 -42.596 1.00 0.00 O ATOM 0 H GLU A 83 -0.003 14.180 -41.832 1.00 0.00 H new ATOM 0 HA GLU A 83 0.331 12.758 -43.526 1.00 0.00 H new ATOM 0 HB2 GLU A 83 -1.929 11.544 -41.940 1.00 0.00 H new ATOM 0 HB3 GLU A 83 -1.389 10.743 -43.402 1.00 0.00 H new ATOM 0 HG2 GLU A 83 0.467 11.497 -41.121 1.00 0.00 H new ATOM 0 HG3 GLU A 83 -0.321 9.937 -41.254 1.00 0.00 H new ATOM 1232 N VAL A 84 -1.560 14.280 -44.920 1.00 0.00 N ATOM 1233 CA VAL A 84 -2.342 14.663 -46.089 1.00 0.00 C ATOM 1234 C VAL A 84 -1.565 14.412 -47.376 1.00 0.00 C ATOM 1235 O VAL A 84 -1.617 15.211 -48.311 1.00 0.00 O ATOM 1236 CB VAL A 84 -2.749 16.148 -46.030 1.00 0.00 C ATOM 1237 CG1 VAL A 84 -1.522 17.042 -46.121 1.00 0.00 C ATOM 1238 CG2 VAL A 84 -3.740 16.473 -47.137 1.00 0.00 C ATOM 0 H VAL A 84 -1.011 15.037 -44.514 1.00 0.00 H new ATOM 0 HA VAL A 84 -3.241 14.047 -46.084 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.235 16.336 -45.073 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -1.829 18.087 -46.078 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -0.852 16.826 -45.289 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -1.004 16.855 -47.062 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -4.017 17.526 -47.080 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -3.283 16.270 -48.106 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -4.631 15.857 -47.020 1.00 0.00 H new ATOM 1248 N ALA A 85 -0.846 13.295 -47.418 1.00 0.00 N ATOM 1249 CA ALA A 85 -0.060 12.937 -48.593 1.00 0.00 C ATOM 1250 C ALA A 85 -0.932 12.279 -49.657 1.00 0.00 C ATOM 1251 O ALA A 85 -1.993 11.752 -49.324 1.00 0.00 O ATOM 1252 CB ALA A 85 1.084 12.014 -48.200 1.00 0.00 C ATOM 0 H ALA A 85 -0.791 12.623 -46.653 1.00 0.00 H new ATOM 0 HA ALA A 85 0.354 13.852 -49.016 1.00 0.00 H new ATOM 0 HB1 ALA A 85 1.663 11.754 -49.086 1.00 0.00 H new ATOM 0 HB2 ALA A 85 1.729 12.519 -47.481 1.00 0.00 H new ATOM 0 HB3 ALA A 85 0.681 11.106 -47.751 1.00 0.00 H new TER 1258 ALA A 85 HETATM 1259 ZN ZN A 201 6.616 6.204 -1.739 1.00 0.00 ZN HETATM 1260 ZN ZN A 401 7.059 -6.613 -7.735 1.00 0.00 ZN