USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 410 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 41 CYS SG : rot 90:sc= -1.29 USER MOD Set 1.2: A 46 CYS SG : rot -175:sc= -0.916 USER MOD Set 1.3: A 59 HIS : no HE2:sc= -1.39 K(o=-3.5,f=-4.6) USER MOD Set 1.4: A 63 HIS : no HD1:sc= 0.108 K(o=-3.5,f=-5.6) USER MOD Set 2.1: A 40 SER OG : rot 86:sc= 1.11 USER MOD Set 2.2: A 49 SER OG : rot 180:sc= 0.952 USER MOD Set 3.1: A 27 HIS : no HE2:sc= -9.22! C(o=-9!,f=-8.8!) USER MOD Set 3.2: A 31 TYR OH : rot 59:sc= 0.255 USER MOD Set 4.1: A 10 CYS SG : rot -146:sc= -1.05 USER MOD Set 4.2: A 15 CYS SG : rot -158:sc= -1.87 USER MOD Set 4.3: A 28 HIS : no HD1:sc= -2.81 K(o=-6.7,f=-8!) USER MOD Set 4.4: A 33 HIS : no HE2:sc= -0.928 X(o=-6.7,f=-6.9) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 23 GLN : amide:sc= -2.82! C(o=-2.8!,f=-3!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 29 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.427) USER MOD Single : A 30 LYS NZ :NH3+ 161:sc= -0.043 (180deg=-0.315) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN :FLIP amide:sc= -0.111 F(o=-1.2,f=-0.11) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 169:sc= -0.148 (180deg=-0.236) USER MOD Single : A 55 HIS : no HD1:sc= -0.292 X(o=-0.29,f=-0.76) USER MOD Single : A 57 LYS NZ :NH3+ -133:sc= -0.268 (180deg=-1.06) USER MOD Single : A 60 MET CE :methyl -178:sc= 0 (180deg=-0.00408) USER MOD Single : A 61 LYS NZ :NH3+ -128:sc= 0 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -32.195 -6.145 -3.403 1.00 0.00 N ATOM 60 CA GLY A 7 -31.124 -5.483 -2.680 1.00 0.00 C ATOM 61 C GLY A 7 -29.808 -5.521 -3.430 1.00 0.00 C ATOM 62 O GLY A 7 -29.606 -6.369 -4.300 1.00 0.00 O ATOM 0 HA2 GLY A 7 -31.403 -4.446 -2.494 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -30.998 -5.959 -1.707 1.00 0.00 H new ATOM 66 N MET A 8 -28.911 -4.601 -3.095 1.00 0.00 N ATOM 67 CA MET A 8 -27.607 -4.533 -3.744 1.00 0.00 C ATOM 68 C MET A 8 -26.508 -4.233 -2.729 1.00 0.00 C ATOM 69 O MET A 8 -26.528 -3.212 -2.041 1.00 0.00 O ATOM 70 CB MET A 8 -27.613 -3.462 -4.837 1.00 0.00 C ATOM 71 CG MET A 8 -28.279 -3.914 -6.127 1.00 0.00 C ATOM 72 SD MET A 8 -28.157 -2.684 -7.440 1.00 0.00 S ATOM 73 CE MET A 8 -29.502 -1.585 -7.000 1.00 0.00 C ATOM 0 H MET A 8 -29.063 -3.892 -2.378 1.00 0.00 H new ATOM 0 HA MET A 8 -27.404 -5.504 -4.196 1.00 0.00 H new ATOM 0 HB2 MET A 8 -28.127 -2.576 -4.463 1.00 0.00 H new ATOM 0 HB3 MET A 8 -26.586 -3.168 -5.052 1.00 0.00 H new ATOM 0 HG2 MET A 8 -27.820 -4.844 -6.462 1.00 0.00 H new ATOM 0 HG3 MET A 8 -29.330 -4.129 -5.933 1.00 0.00 H new ATOM 0 HE1 MET A 8 -29.556 -0.769 -7.721 1.00 0.00 H new ATOM 0 HE2 MET A 8 -30.441 -2.138 -7.007 1.00 0.00 H new ATOM 0 HE3 MET A 8 -29.328 -1.178 -6.004 1.00 0.00 H new ATOM 83 N PRO A 9 -25.527 -5.142 -2.631 1.00 0.00 N ATOM 84 CA PRO A 9 -24.403 -4.996 -1.702 1.00 0.00 C ATOM 85 C PRO A 9 -23.455 -3.874 -2.111 1.00 0.00 C ATOM 86 O PRO A 9 -23.343 -3.541 -3.291 1.00 0.00 O ATOM 87 CB PRO A 9 -23.695 -6.351 -1.787 1.00 0.00 C ATOM 88 CG PRO A 9 -24.051 -6.881 -3.133 1.00 0.00 C ATOM 89 CD PRO A 9 -25.440 -6.382 -3.420 1.00 0.00 C ATOM 0 HA PRO A 9 -24.736 -4.735 -0.697 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -22.616 -6.241 -1.677 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -24.029 -7.023 -0.996 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -23.347 -6.532 -3.889 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -24.017 -7.970 -3.145 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -25.587 -6.193 -4.483 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -26.197 -7.105 -3.117 1.00 0.00 H new ATOM 97 N CYS A 10 -22.774 -3.294 -1.129 1.00 0.00 N ATOM 98 CA CYS A 10 -21.835 -2.208 -1.386 1.00 0.00 C ATOM 99 C CYS A 10 -20.579 -2.728 -2.079 1.00 0.00 C ATOM 100 O CYS A 10 -19.922 -3.646 -1.589 1.00 0.00 O ATOM 101 CB CYS A 10 -21.457 -1.512 -0.077 1.00 0.00 C ATOM 102 SG CYS A 10 -20.712 0.135 -0.299 1.00 0.00 S ATOM 0 H CYS A 10 -22.855 -3.558 -0.147 1.00 0.00 H new ATOM 0 HA CYS A 10 -22.321 -1.489 -2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -22.349 -1.415 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -20.758 -2.145 0.470 1.00 0.00 H new ATOM 0 HG CYS A 10 -19.829 0.341 0.633 1.00 0.00 H new ATOM 107 N ASP A 11 -20.252 -2.134 -3.221 1.00 0.00 N ATOM 108 CA ASP A 11 -19.074 -2.535 -3.982 1.00 0.00 C ATOM 109 C ASP A 11 -17.850 -2.631 -3.077 1.00 0.00 C ATOM 110 O ASP A 11 -17.081 -3.590 -3.156 1.00 0.00 O ATOM 111 CB ASP A 11 -18.810 -1.542 -5.115 1.00 0.00 C ATOM 112 CG ASP A 11 -20.067 -1.202 -5.892 1.00 0.00 C ATOM 113 OD1 ASP A 11 -20.984 -2.049 -5.936 1.00 0.00 O ATOM 114 OD2 ASP A 11 -20.133 -0.090 -6.455 1.00 0.00 O ATOM 0 H ASP A 11 -20.786 -1.373 -3.641 1.00 0.00 H new ATOM 0 HA ASP A 11 -19.265 -3.519 -4.410 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -18.384 -0.628 -4.701 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -18.068 -1.960 -5.795 1.00 0.00 H new ATOM 119 N PHE A 12 -17.674 -1.631 -2.220 1.00 0.00 N ATOM 120 CA PHE A 12 -16.542 -1.602 -1.302 1.00 0.00 C ATOM 121 C PHE A 12 -16.496 -2.870 -0.454 1.00 0.00 C ATOM 122 O PHE A 12 -17.499 -3.305 0.112 1.00 0.00 O ATOM 123 CB PHE A 12 -16.624 -0.372 -0.395 1.00 0.00 C ATOM 124 CG PHE A 12 -15.282 0.171 0.002 1.00 0.00 C ATOM 125 CD1 PHE A 12 -14.496 -0.498 0.927 1.00 0.00 C ATOM 126 CD2 PHE A 12 -14.806 1.350 -0.548 1.00 0.00 C ATOM 127 CE1 PHE A 12 -13.260 0.000 1.295 1.00 0.00 C ATOM 128 CE2 PHE A 12 -13.570 1.852 -0.184 1.00 0.00 C ATOM 129 CZ PHE A 12 -12.796 1.176 0.738 1.00 0.00 C ATOM 0 H PHE A 12 -18.301 -0.830 -2.142 1.00 0.00 H new ATOM 0 HA PHE A 12 -15.628 -1.548 -1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -17.186 0.409 -0.906 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -17.183 -0.630 0.504 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -14.853 -1.418 1.365 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -15.407 1.883 -1.269 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -12.657 -0.530 2.018 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -13.210 2.772 -0.621 1.00 0.00 H new ATOM 0 HZ PHE A 12 -11.830 1.566 1.023 1.00 0.00 H new ATOM 139 N PRO A 13 -15.304 -3.478 -0.364 1.00 0.00 N ATOM 140 CA PRO A 13 -15.098 -4.705 0.412 1.00 0.00 C ATOM 141 C PRO A 13 -15.198 -4.464 1.915 1.00 0.00 C ATOM 142 O PRO A 13 -14.986 -3.349 2.390 1.00 0.00 O ATOM 143 CB PRO A 13 -13.677 -5.130 0.033 1.00 0.00 C ATOM 144 CG PRO A 13 -13.001 -3.867 -0.378 1.00 0.00 C ATOM 145 CD PRO A 13 -14.065 -3.015 -1.012 1.00 0.00 C ATOM 0 HA PRO A 13 -15.856 -5.457 0.193 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -13.166 -5.597 0.875 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.684 -5.857 -0.779 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -12.559 -3.364 0.482 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.192 -4.068 -1.080 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -13.890 -1.954 -0.833 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -14.100 -3.154 -2.092 1.00 0.00 H new ATOM 153 N GLY A 14 -15.523 -5.517 2.658 1.00 0.00 N ATOM 154 CA GLY A 14 -15.646 -5.399 4.099 1.00 0.00 C ATOM 155 C GLY A 14 -16.938 -4.726 4.518 1.00 0.00 C ATOM 156 O GLY A 14 -17.647 -5.218 5.397 1.00 0.00 O ATOM 0 H GLY A 14 -15.703 -6.450 2.288 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -15.595 -6.391 4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -14.801 -4.830 4.487 1.00 0.00 H new ATOM 160 N CYS A 15 -17.246 -3.596 3.889 1.00 0.00 N ATOM 161 CA CYS A 15 -18.460 -2.853 4.202 1.00 0.00 C ATOM 162 C CYS A 15 -19.638 -3.799 4.415 1.00 0.00 C ATOM 163 O CYS A 15 -20.392 -3.662 5.377 1.00 0.00 O ATOM 164 CB CYS A 15 -18.782 -1.865 3.079 1.00 0.00 C ATOM 165 SG CYS A 15 -20.286 -0.878 3.365 1.00 0.00 S ATOM 0 H CYS A 15 -16.671 -3.175 3.159 1.00 0.00 H new ATOM 0 HA CYS A 15 -18.289 -2.300 5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -17.936 -1.190 2.950 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -18.894 -2.417 2.146 1.00 0.00 H new ATOM 0 HG CYS A 15 -20.742 -0.442 2.228 1.00 0.00 H new ATOM 170 N GLY A 16 -19.789 -4.760 3.508 1.00 0.00 N ATOM 171 CA GLY A 16 -20.876 -5.716 3.614 1.00 0.00 C ATOM 172 C GLY A 16 -22.203 -5.052 3.925 1.00 0.00 C ATOM 173 O GLY A 16 -22.870 -5.406 4.897 1.00 0.00 O ATOM 0 H GLY A 16 -19.178 -4.893 2.702 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -20.961 -6.270 2.679 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -20.644 -6.441 4.395 1.00 0.00 H new ATOM 177 N ARG A 17 -22.587 -4.084 3.098 1.00 0.00 N ATOM 178 CA ARG A 17 -23.841 -3.367 3.291 1.00 0.00 C ATOM 179 C ARG A 17 -24.729 -3.483 2.055 1.00 0.00 C ATOM 180 O ARG A 17 -24.264 -3.317 0.927 1.00 0.00 O ATOM 181 CB ARG A 17 -23.569 -1.894 3.600 1.00 0.00 C ATOM 182 CG ARG A 17 -23.187 -1.637 5.049 1.00 0.00 C ATOM 183 CD ARG A 17 -23.624 -0.253 5.502 1.00 0.00 C ATOM 184 NE ARG A 17 -23.074 0.094 6.810 1.00 0.00 N ATOM 185 CZ ARG A 17 -23.627 0.982 7.629 1.00 0.00 C ATOM 186 NH1 ARG A 17 -24.741 1.608 7.277 1.00 0.00 N ATOM 187 NH2 ARG A 17 -23.067 1.243 8.802 1.00 0.00 N ATOM 0 H ARG A 17 -22.047 -3.779 2.288 1.00 0.00 H new ATOM 0 HA ARG A 17 -24.362 -3.818 4.136 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -22.768 -1.538 2.953 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -24.457 -1.311 3.358 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -23.646 -2.392 5.687 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -22.108 -1.735 5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -23.305 0.486 4.767 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -24.712 -0.212 5.544 1.00 0.00 H new ATOM 0 HE ARG A 17 -22.218 -0.371 7.111 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -25.175 1.408 6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -25.164 2.289 7.907 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -22.211 0.762 9.077 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -23.493 1.925 9.430 1.00 0.00 H new ATOM 201 N ILE A 18 -26.008 -3.769 2.276 1.00 0.00 N ATOM 202 CA ILE A 18 -26.960 -3.906 1.181 1.00 0.00 C ATOM 203 C ILE A 18 -28.097 -2.898 1.311 1.00 0.00 C ATOM 204 O ILE A 18 -28.565 -2.613 2.414 1.00 0.00 O ATOM 205 CB ILE A 18 -27.552 -5.326 1.124 1.00 0.00 C ATOM 206 CG1 ILE A 18 -26.439 -6.360 0.942 1.00 0.00 C ATOM 207 CG2 ILE A 18 -28.570 -5.431 -0.002 1.00 0.00 C ATOM 208 CD1 ILE A 18 -26.865 -7.772 1.275 1.00 0.00 C ATOM 0 H ILE A 18 -26.408 -3.910 3.203 1.00 0.00 H new ATOM 0 HA ILE A 18 -26.410 -3.713 0.260 1.00 0.00 H new ATOM 0 HB ILE A 18 -28.060 -5.530 2.067 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -26.090 -6.328 -0.090 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -25.593 -6.086 1.573 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -28.979 -6.441 -0.029 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -29.376 -4.717 0.168 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -28.085 -5.210 -0.953 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -26.026 -8.451 1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -27.186 -7.819 2.316 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -27.691 -8.065 0.627 1.00 0.00 H new ATOM 220 N PHE A 19 -28.538 -2.362 0.178 1.00 0.00 N ATOM 221 CA PHE A 19 -29.621 -1.386 0.165 1.00 0.00 C ATOM 222 C PHE A 19 -30.679 -1.761 -0.868 1.00 0.00 C ATOM 223 O PHE A 19 -30.386 -2.436 -1.855 1.00 0.00 O ATOM 224 CB PHE A 19 -29.074 0.012 -0.133 1.00 0.00 C ATOM 225 CG PHE A 19 -27.843 0.354 0.657 1.00 0.00 C ATOM 226 CD1 PHE A 19 -26.629 -0.248 0.369 1.00 0.00 C ATOM 227 CD2 PHE A 19 -27.900 1.280 1.687 1.00 0.00 C ATOM 228 CE1 PHE A 19 -25.495 0.065 1.095 1.00 0.00 C ATOM 229 CE2 PHE A 19 -26.770 1.597 2.416 1.00 0.00 C ATOM 230 CZ PHE A 19 -25.566 0.990 2.119 1.00 0.00 C ATOM 0 H PHE A 19 -28.162 -2.587 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 19 -30.086 -1.384 1.151 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -28.846 0.085 -1.196 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -29.848 0.749 0.078 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -26.568 -0.970 -0.432 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -28.839 1.759 1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -24.555 -0.413 0.862 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -26.828 2.319 3.217 1.00 0.00 H new ATOM 0 HZ PHE A 19 -24.681 1.238 2.686 1.00 0.00 H new ATOM 240 N SER A 20 -31.910 -1.319 -0.634 1.00 0.00 N ATOM 241 CA SER A 20 -33.014 -1.611 -1.541 1.00 0.00 C ATOM 242 C SER A 20 -33.080 -0.582 -2.665 1.00 0.00 C ATOM 243 O SER A 20 -33.411 -0.911 -3.804 1.00 0.00 O ATOM 244 CB SER A 20 -34.339 -1.634 -0.777 1.00 0.00 C ATOM 245 OG SER A 20 -34.549 -0.416 -0.084 1.00 0.00 O ATOM 0 H SER A 20 -32.168 -0.757 0.177 1.00 0.00 H new ATOM 0 HA SER A 20 -32.840 -2.593 -1.980 1.00 0.00 H new ATOM 0 HB2 SER A 20 -35.160 -1.807 -1.472 1.00 0.00 H new ATOM 0 HB3 SER A 20 -34.340 -2.463 -0.070 1.00 0.00 H new ATOM 0 HG SER A 20 -35.403 -0.455 0.395 1.00 0.00 H new ATOM 251 N ASN A 21 -32.762 0.666 -2.336 1.00 0.00 N ATOM 252 CA ASN A 21 -32.786 1.745 -3.317 1.00 0.00 C ATOM 253 C ASN A 21 -31.370 2.136 -3.730 1.00 0.00 C ATOM 254 O ASN A 21 -30.538 2.474 -2.888 1.00 0.00 O ATOM 255 CB ASN A 21 -33.518 2.962 -2.749 1.00 0.00 C ATOM 256 CG ASN A 21 -35.014 2.739 -2.640 1.00 0.00 C ATOM 257 OD1 ASN A 21 -35.686 2.465 -3.635 1.00 0.00 O ATOM 258 ND2 ASN A 21 -35.543 2.855 -1.427 1.00 0.00 N ATOM 0 H ASN A 21 -32.485 0.955 -1.398 1.00 0.00 H new ATOM 0 HA ASN A 21 -33.318 1.389 -4.199 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -33.116 3.197 -1.764 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -33.328 3.826 -3.385 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -36.544 2.716 -1.292 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -34.948 3.084 -0.631 1.00 0.00 H new ATOM 265 N ARG A 22 -31.105 2.087 -5.031 1.00 0.00 N ATOM 266 CA ARG A 22 -29.790 2.435 -5.556 1.00 0.00 C ATOM 267 C ARG A 22 -29.398 3.851 -5.146 1.00 0.00 C ATOM 268 O ARG A 22 -28.336 4.067 -4.563 1.00 0.00 O ATOM 269 CB ARG A 22 -29.777 2.312 -7.081 1.00 0.00 C ATOM 270 CG ARG A 22 -28.382 2.188 -7.671 1.00 0.00 C ATOM 271 CD ARG A 22 -27.732 3.551 -7.856 1.00 0.00 C ATOM 272 NE ARG A 22 -28.232 4.238 -9.044 1.00 0.00 N ATOM 273 CZ ARG A 22 -27.927 3.876 -10.285 1.00 0.00 C ATOM 274 NH1 ARG A 22 -27.130 2.839 -10.500 1.00 0.00 N ATOM 275 NH2 ARG A 22 -28.421 4.552 -11.315 1.00 0.00 N ATOM 0 H ARG A 22 -31.783 1.810 -5.741 1.00 0.00 H new ATOM 0 HA ARG A 22 -29.063 1.739 -5.136 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -30.364 1.441 -7.372 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -30.268 3.185 -7.511 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -27.763 1.574 -7.017 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.436 1.676 -8.632 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -27.921 4.165 -6.976 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -26.652 3.430 -7.935 1.00 0.00 H new ATOM 0 HE ARG A 22 -28.849 5.040 -8.913 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -26.749 2.316 -9.711 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -26.898 2.564 -11.454 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -29.035 5.350 -11.154 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -28.186 4.273 -12.268 1.00 0.00 H new ATOM 289 N GLN A 23 -30.263 4.812 -5.455 1.00 0.00 N ATOM 290 CA GLN A 23 -30.007 6.207 -5.119 1.00 0.00 C ATOM 291 C GLN A 23 -29.326 6.324 -3.759 1.00 0.00 C ATOM 292 O GLN A 23 -28.273 6.949 -3.632 1.00 0.00 O ATOM 293 CB GLN A 23 -31.313 7.003 -5.118 1.00 0.00 C ATOM 294 CG GLN A 23 -31.111 8.505 -5.226 1.00 0.00 C ATOM 295 CD GLN A 23 -29.966 9.003 -4.367 1.00 0.00 C ATOM 296 OE1 GLN A 23 -30.091 9.108 -3.146 1.00 0.00 O ATOM 297 NE2 GLN A 23 -28.842 9.315 -5.000 1.00 0.00 N ATOM 0 H GLN A 23 -31.147 4.650 -5.937 1.00 0.00 H new ATOM 0 HA GLN A 23 -29.340 6.619 -5.876 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -31.933 6.668 -5.949 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -31.862 6.784 -4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -30.921 8.768 -6.266 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -32.029 9.013 -4.931 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -28.782 9.213 -6.013 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -28.038 9.657 -4.473 1.00 0.00 H new ATOM 306 N TYR A 24 -29.934 5.718 -2.745 1.00 0.00 N ATOM 307 CA TYR A 24 -29.388 5.756 -1.394 1.00 0.00 C ATOM 308 C TYR A 24 -27.997 5.134 -1.351 1.00 0.00 C ATOM 309 O TYR A 24 -27.059 5.716 -0.803 1.00 0.00 O ATOM 310 CB TYR A 24 -30.318 5.023 -0.425 1.00 0.00 C ATOM 311 CG TYR A 24 -31.478 5.865 0.055 1.00 0.00 C ATOM 312 CD1 TYR A 24 -31.335 6.731 1.132 1.00 0.00 C ATOM 313 CD2 TYR A 24 -32.718 5.794 -0.568 1.00 0.00 C ATOM 314 CE1 TYR A 24 -32.393 7.502 1.575 1.00 0.00 C ATOM 315 CE2 TYR A 24 -33.781 6.562 -0.133 1.00 0.00 C ATOM 316 CZ TYR A 24 -33.613 7.414 0.939 1.00 0.00 C ATOM 317 OH TYR A 24 -34.670 8.180 1.376 1.00 0.00 O ATOM 0 H TYR A 24 -30.805 5.195 -2.833 1.00 0.00 H new ATOM 0 HA TYR A 24 -29.308 6.800 -1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -30.706 4.129 -0.913 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -29.741 4.690 0.437 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -30.380 6.803 1.632 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -32.853 5.127 -1.407 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -32.265 8.169 2.414 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -34.738 6.496 -0.629 1.00 0.00 H new ATOM 0 HH TYR A 24 -35.456 8.000 0.820 1.00 0.00 H new ATOM 327 N LEU A 25 -27.869 3.946 -1.932 1.00 0.00 N ATOM 328 CA LEU A 25 -26.591 3.242 -1.962 1.00 0.00 C ATOM 329 C LEU A 25 -25.467 4.173 -2.406 1.00 0.00 C ATOM 330 O LEU A 25 -24.456 4.311 -1.720 1.00 0.00 O ATOM 331 CB LEU A 25 -26.673 2.037 -2.901 1.00 0.00 C ATOM 332 CG LEU A 25 -25.337 1.428 -3.328 1.00 0.00 C ATOM 333 CD1 LEU A 25 -24.669 0.730 -2.154 1.00 0.00 C ATOM 334 CD2 LEU A 25 -25.538 0.458 -4.484 1.00 0.00 C ATOM 0 H LEU A 25 -28.634 3.450 -2.389 1.00 0.00 H new ATOM 0 HA LEU A 25 -26.371 2.894 -0.953 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -27.264 1.261 -2.414 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -27.216 2.336 -3.797 1.00 0.00 H new ATOM 0 HG LEU A 25 -24.684 2.233 -3.665 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -23.720 0.303 -2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -24.490 1.451 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -25.318 -0.065 -1.786 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -24.577 0.034 -4.775 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -26.209 -0.343 -4.174 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -25.972 0.988 -5.332 1.00 0.00 H new ATOM 346 N ASN A 26 -25.653 4.809 -3.558 1.00 0.00 N ATOM 347 CA ASN A 26 -24.655 5.728 -4.093 1.00 0.00 C ATOM 348 C ASN A 26 -24.273 6.780 -3.056 1.00 0.00 C ATOM 349 O ASN A 26 -23.095 7.091 -2.876 1.00 0.00 O ATOM 350 CB ASN A 26 -25.184 6.410 -5.356 1.00 0.00 C ATOM 351 CG ASN A 26 -24.162 7.338 -5.984 1.00 0.00 C ATOM 352 OD1 ASN A 26 -22.956 7.140 -5.839 1.00 0.00 O ATOM 353 ND2 ASN A 26 -24.642 8.358 -6.687 1.00 0.00 N ATOM 0 H ASN A 26 -26.485 4.705 -4.139 1.00 0.00 H new ATOM 0 HA ASN A 26 -23.765 5.151 -4.345 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -25.475 5.650 -6.081 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -26.082 6.976 -5.111 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -24.003 9.016 -7.133 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -25.650 8.483 -6.781 1.00 0.00 H new ATOM 360 N HIS A 27 -25.276 7.324 -2.375 1.00 0.00 N ATOM 361 CA HIS A 27 -25.045 8.340 -1.354 1.00 0.00 C ATOM 362 C HIS A 27 -24.095 7.823 -0.278 1.00 0.00 C ATOM 363 O HIS A 27 -23.050 8.420 -0.019 1.00 0.00 O ATOM 364 CB HIS A 27 -26.370 8.766 -0.720 1.00 0.00 C ATOM 365 CG HIS A 27 -26.348 10.157 -0.166 1.00 0.00 C ATOM 366 ND1 HIS A 27 -26.176 10.431 1.175 1.00 0.00 N ATOM 367 CD2 HIS A 27 -26.477 11.357 -0.779 1.00 0.00 C ATOM 368 CE1 HIS A 27 -26.201 11.738 1.362 1.00 0.00 C ATOM 369 NE2 HIS A 27 -26.382 12.323 0.192 1.00 0.00 N ATOM 0 H HIS A 27 -26.257 7.079 -2.511 1.00 0.00 H new ATOM 0 HA HIS A 27 -24.586 9.204 -1.834 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -27.161 8.693 -1.467 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -26.622 8.069 0.079 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -26.049 9.733 1.908 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -26.627 11.524 -1.836 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -26.092 12.243 2.311 1.00 0.00 H new ATOM 377 N HIS A 28 -24.466 6.710 0.347 1.00 0.00 N ATOM 378 CA HIS A 28 -23.647 6.113 1.395 1.00 0.00 C ATOM 379 C HIS A 28 -22.200 5.964 0.936 1.00 0.00 C ATOM 380 O HIS A 28 -21.283 6.511 1.549 1.00 0.00 O ATOM 381 CB HIS A 28 -24.210 4.749 1.797 1.00 0.00 C ATOM 382 CG HIS A 28 -23.165 3.787 2.273 1.00 0.00 C ATOM 383 ND1 HIS A 28 -22.739 3.726 3.583 1.00 0.00 N ATOM 384 CD2 HIS A 28 -22.462 2.842 1.606 1.00 0.00 C ATOM 385 CE1 HIS A 28 -21.817 2.787 3.701 1.00 0.00 C ATOM 386 NE2 HIS A 28 -21.631 2.235 2.516 1.00 0.00 N ATOM 0 H HIS A 28 -25.328 6.204 0.146 1.00 0.00 H new ATOM 0 HA HIS A 28 -23.668 6.776 2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -24.950 4.888 2.585 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -24.731 4.314 0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -22.540 2.609 0.554 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -21.303 2.517 4.612 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -20.977 1.480 2.310 1.00 0.00 H new ATOM 394 N LYS A 29 -22.002 5.220 -0.147 1.00 0.00 N ATOM 395 CA LYS A 29 -20.667 4.998 -0.690 1.00 0.00 C ATOM 396 C LYS A 29 -19.881 6.305 -0.753 1.00 0.00 C ATOM 397 O LYS A 29 -18.767 6.397 -0.238 1.00 0.00 O ATOM 398 CB LYS A 29 -20.758 4.378 -2.086 1.00 0.00 C ATOM 399 CG LYS A 29 -21.365 2.986 -2.094 1.00 0.00 C ATOM 400 CD LYS A 29 -21.888 2.613 -3.471 1.00 0.00 C ATOM 401 CE LYS A 29 -20.815 1.936 -4.310 1.00 0.00 C ATOM 402 NZ LYS A 29 -19.913 2.926 -4.961 1.00 0.00 N ATOM 0 H LYS A 29 -22.750 4.760 -0.666 1.00 0.00 H new ATOM 0 HA LYS A 29 -20.142 4.310 -0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.354 5.029 -2.726 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -19.759 4.332 -2.520 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.616 2.260 -1.780 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.178 2.939 -1.370 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.745 1.947 -3.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.240 3.509 -3.983 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -20.227 1.269 -3.679 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.287 1.318 -5.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -19.455 2.488 -5.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -20.467 3.750 -5.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -19.186 3.232 -4.283 1.00 0.00 H new ATOM 416 N LYS A 30 -20.470 7.313 -1.386 1.00 0.00 N ATOM 417 CA LYS A 30 -19.828 8.616 -1.515 1.00 0.00 C ATOM 418 C LYS A 30 -19.535 9.216 -0.143 1.00 0.00 C ATOM 419 O LYS A 30 -18.379 9.451 0.208 1.00 0.00 O ATOM 420 CB LYS A 30 -20.715 9.568 -2.320 1.00 0.00 C ATOM 421 CG LYS A 30 -19.970 10.768 -2.878 1.00 0.00 C ATOM 422 CD LYS A 30 -20.925 11.884 -3.270 1.00 0.00 C ATOM 423 CE LYS A 30 -21.399 12.665 -2.054 1.00 0.00 C ATOM 424 NZ LYS A 30 -20.297 13.450 -1.435 1.00 0.00 N ATOM 0 H LYS A 30 -21.392 7.253 -1.818 1.00 0.00 H new ATOM 0 HA LYS A 30 -18.884 8.477 -2.041 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -21.170 9.018 -3.144 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -21.528 9.919 -1.684 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -19.263 11.137 -2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -19.388 10.464 -3.748 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -20.430 12.560 -3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -21.785 11.462 -3.791 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -22.205 13.338 -2.346 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -21.812 11.975 -1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -20.699 14.198 -0.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -19.705 12.821 -0.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -19.716 13.881 -2.182 1.00 0.00 H new ATOM 438 N TYR A 31 -20.589 9.460 0.628 1.00 0.00 N ATOM 439 CA TYR A 31 -20.444 10.033 1.961 1.00 0.00 C ATOM 440 C TYR A 31 -19.478 9.209 2.806 1.00 0.00 C ATOM 441 O TYR A 31 -18.388 9.668 3.146 1.00 0.00 O ATOM 442 CB TYR A 31 -21.805 10.114 2.655 1.00 0.00 C ATOM 443 CG TYR A 31 -22.611 11.333 2.266 1.00 0.00 C ATOM 444 CD1 TYR A 31 -22.918 11.593 0.937 1.00 0.00 C ATOM 445 CD2 TYR A 31 -23.066 12.225 3.230 1.00 0.00 C ATOM 446 CE1 TYR A 31 -23.653 12.706 0.578 1.00 0.00 C ATOM 447 CE2 TYR A 31 -23.803 13.339 2.881 1.00 0.00 C ATOM 448 CZ TYR A 31 -24.094 13.576 1.553 1.00 0.00 C ATOM 449 OH TYR A 31 -24.828 14.685 1.200 1.00 0.00 O ATOM 0 H TYR A 31 -21.553 9.270 0.353 1.00 0.00 H new ATOM 0 HA TYR A 31 -20.038 11.039 1.854 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -22.379 9.218 2.417 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -21.653 10.118 3.734 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -22.576 10.913 0.171 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -22.839 12.043 4.270 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -23.881 12.894 -0.461 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -24.150 14.021 3.643 1.00 0.00 H new ATOM 0 HH TYR A 31 -25.638 14.404 0.726 1.00 0.00 H new ATOM 459 N GLN A 32 -19.887 7.990 3.141 1.00 0.00 N ATOM 460 CA GLN A 32 -19.058 7.101 3.947 1.00 0.00 C ATOM 461 C GLN A 32 -17.690 6.901 3.304 1.00 0.00 C ATOM 462 O GLN A 32 -16.674 7.360 3.826 1.00 0.00 O ATOM 463 CB GLN A 32 -19.752 5.750 4.130 1.00 0.00 C ATOM 464 CG GLN A 32 -20.750 5.728 5.277 1.00 0.00 C ATOM 465 CD GLN A 32 -20.091 5.479 6.619 1.00 0.00 C ATOM 466 OE1 GLN A 32 -19.464 4.440 6.833 1.00 0.00 O ATOM 467 NE2 GLN A 32 -20.230 6.432 7.533 1.00 0.00 N ATOM 0 H GLN A 32 -20.787 7.595 2.867 1.00 0.00 H new ATOM 0 HA GLN A 32 -18.915 7.563 4.924 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -20.267 5.488 3.206 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -18.997 4.983 4.302 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -21.282 6.679 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -21.493 4.953 5.092 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -20.758 7.277 7.313 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -19.809 6.319 8.455 1.00 0.00 H new ATOM 476 N HIS A 33 -17.671 6.211 2.168 1.00 0.00 N ATOM 477 CA HIS A 33 -16.427 5.951 1.453 1.00 0.00 C ATOM 478 C HIS A 33 -16.028 7.151 0.600 1.00 0.00 C ATOM 479 O HIS A 33 -16.623 7.405 -0.448 1.00 0.00 O ATOM 480 CB HIS A 33 -16.571 4.710 0.571 1.00 0.00 C ATOM 481 CG HIS A 33 -17.278 3.575 1.245 1.00 0.00 C ATOM 482 ND1 HIS A 33 -16.962 3.138 2.515 1.00 0.00 N ATOM 483 CD2 HIS A 33 -18.293 2.787 0.820 1.00 0.00 C ATOM 484 CE1 HIS A 33 -17.751 2.130 2.840 1.00 0.00 C ATOM 485 NE2 HIS A 33 -18.568 1.897 1.829 1.00 0.00 N ATOM 0 H HIS A 33 -18.503 5.822 1.723 1.00 0.00 H new ATOM 0 HA HIS A 33 -15.644 5.776 2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.114 4.979 -0.335 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -15.580 4.377 0.261 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -16.233 3.532 3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.794 2.847 -0.135 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -17.731 1.588 3.774 1.00 0.00 H new ATOM 579 N PHE A 39 -0.674 11.015 -4.347 1.00 0.00 N ATOM 580 CA PHE A 39 0.422 10.552 -5.191 1.00 0.00 C ATOM 581 C PHE A 39 0.732 9.082 -4.922 1.00 0.00 C ATOM 582 O PHE A 39 1.197 8.723 -3.841 1.00 0.00 O ATOM 583 CB PHE A 39 1.672 11.401 -4.952 1.00 0.00 C ATOM 584 CG PHE A 39 1.590 12.773 -5.559 1.00 0.00 C ATOM 585 CD1 PHE A 39 1.423 12.931 -6.925 1.00 0.00 C ATOM 586 CD2 PHE A 39 1.681 13.903 -4.763 1.00 0.00 C ATOM 587 CE1 PHE A 39 1.347 14.192 -7.487 1.00 0.00 C ATOM 588 CE2 PHE A 39 1.606 15.166 -5.319 1.00 0.00 C ATOM 589 CZ PHE A 39 1.440 15.311 -6.682 1.00 0.00 C ATOM 0 HA PHE A 39 0.115 10.656 -6.232 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.837 11.496 -3.879 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.538 10.882 -5.363 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.351 12.059 -7.558 1.00 0.00 H new ATOM 0 HD2 PHE A 39 1.812 13.796 -3.696 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.215 14.302 -8.553 1.00 0.00 H new ATOM 0 HE2 PHE A 39 1.677 16.039 -4.688 1.00 0.00 H new ATOM 0 HZ PHE A 39 1.383 16.297 -7.118 1.00 0.00 H new ATOM 599 N SER A 40 0.470 8.237 -5.914 1.00 0.00 N ATOM 600 CA SER A 40 0.716 6.806 -5.784 1.00 0.00 C ATOM 601 C SER A 40 1.816 6.355 -6.741 1.00 0.00 C ATOM 602 O SER A 40 2.031 6.964 -7.789 1.00 0.00 O ATOM 603 CB SER A 40 -0.567 6.019 -6.056 1.00 0.00 C ATOM 604 OG SER A 40 -0.402 4.648 -5.737 1.00 0.00 O ATOM 0 H SER A 40 0.087 8.519 -6.817 1.00 0.00 H new ATOM 0 HA SER A 40 1.044 6.610 -4.763 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.385 6.436 -5.468 1.00 0.00 H new ATOM 0 HB3 SER A 40 -0.844 6.121 -7.105 1.00 0.00 H new ATOM 0 HG SER A 40 -0.593 4.508 -4.786 1.00 0.00 H new ATOM 610 N CYS A 41 2.509 5.283 -6.372 1.00 0.00 N ATOM 611 CA CYS A 41 3.587 4.749 -7.195 1.00 0.00 C ATOM 612 C CYS A 41 3.029 3.976 -8.387 1.00 0.00 C ATOM 613 O CYS A 41 2.117 3.160 -8.258 1.00 0.00 O ATOM 614 CB CYS A 41 4.491 3.838 -6.361 1.00 0.00 C ATOM 615 SG CYS A 41 6.084 3.446 -7.152 1.00 0.00 S ATOM 0 H CYS A 41 2.343 4.767 -5.508 1.00 0.00 H new ATOM 0 HA CYS A 41 4.174 5.588 -7.570 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.682 4.315 -5.400 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.961 2.908 -6.155 1.00 0.00 H new ATOM 0 HG CYS A 41 6.967 4.338 -6.814 1.00 0.00 H new ATOM 620 N PRO A 42 3.590 4.239 -9.577 1.00 0.00 N ATOM 621 CA PRO A 42 3.166 3.579 -10.815 1.00 0.00 C ATOM 622 C PRO A 42 3.553 2.105 -10.848 1.00 0.00 C ATOM 623 O PRO A 42 2.946 1.310 -11.566 1.00 0.00 O ATOM 624 CB PRO A 42 3.914 4.353 -11.904 1.00 0.00 C ATOM 625 CG PRO A 42 5.112 4.911 -11.217 1.00 0.00 C ATOM 626 CD PRO A 42 4.682 5.200 -9.805 1.00 0.00 C ATOM 0 HA PRO A 42 2.082 3.591 -10.932 1.00 0.00 H new ATOM 0 HB2 PRO A 42 4.199 3.700 -12.729 1.00 0.00 H new ATOM 0 HB3 PRO A 42 3.294 5.145 -12.324 1.00 0.00 H new ATOM 0 HG2 PRO A 42 5.939 4.201 -11.236 1.00 0.00 H new ATOM 0 HG3 PRO A 42 5.459 5.818 -11.713 1.00 0.00 H new ATOM 0 HD2 PRO A 42 5.499 5.055 -9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 42 4.342 6.229 -9.691 1.00 0.00 H new ATOM 634 N GLU A 43 4.567 1.746 -10.067 1.00 0.00 N ATOM 635 CA GLU A 43 5.035 0.366 -10.009 1.00 0.00 C ATOM 636 C GLU A 43 3.976 -0.541 -9.388 1.00 0.00 C ATOM 637 O GLU A 43 3.391 -0.234 -8.350 1.00 0.00 O ATOM 638 CB GLU A 43 6.333 0.278 -9.204 1.00 0.00 C ATOM 639 CG GLU A 43 7.571 0.652 -10.002 1.00 0.00 C ATOM 640 CD GLU A 43 7.395 1.941 -10.781 1.00 0.00 C ATOM 641 OE1 GLU A 43 6.800 1.893 -11.879 1.00 0.00 O ATOM 642 OE2 GLU A 43 7.851 2.996 -10.295 1.00 0.00 O ATOM 0 H GLU A 43 5.080 2.391 -9.466 1.00 0.00 H new ATOM 0 HA GLU A 43 5.225 0.030 -11.028 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.258 0.934 -8.337 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.448 -0.738 -8.826 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.419 0.754 -9.324 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.811 -0.156 -10.693 1.00 0.00 H new ATOM 649 N PRO A 44 3.723 -1.686 -10.040 1.00 0.00 N ATOM 650 CA PRO A 44 2.734 -2.661 -9.572 1.00 0.00 C ATOM 651 C PRO A 44 3.178 -3.371 -8.297 1.00 0.00 C ATOM 652 O PRO A 44 2.435 -3.432 -7.318 1.00 0.00 O ATOM 653 CB PRO A 44 2.639 -3.655 -10.732 1.00 0.00 C ATOM 654 CG PRO A 44 3.951 -3.549 -11.430 1.00 0.00 C ATOM 655 CD PRO A 44 4.383 -2.116 -11.284 1.00 0.00 C ATOM 0 HA PRO A 44 1.785 -2.189 -9.319 1.00 0.00 H new ATOM 0 HB2 PRO A 44 2.463 -4.669 -10.371 1.00 0.00 H new ATOM 0 HB3 PRO A 44 1.814 -3.407 -11.400 1.00 0.00 H new ATOM 0 HG2 PRO A 44 4.684 -4.224 -10.988 1.00 0.00 H new ATOM 0 HG3 PRO A 44 3.857 -3.823 -12.481 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.467 -2.028 -11.215 1.00 0.00 H new ATOM 0 HD3 PRO A 44 4.068 -1.513 -12.135 1.00 0.00 H new ATOM 663 N ALA A 45 4.395 -3.905 -8.316 1.00 0.00 N ATOM 664 CA ALA A 45 4.939 -4.608 -7.161 1.00 0.00 C ATOM 665 C ALA A 45 4.992 -3.697 -5.939 1.00 0.00 C ATOM 666 O ALA A 45 4.551 -4.072 -4.853 1.00 0.00 O ATOM 667 CB ALA A 45 6.325 -5.151 -7.478 1.00 0.00 C ATOM 0 H ALA A 45 5.023 -3.864 -9.119 1.00 0.00 H new ATOM 0 HA ALA A 45 4.278 -5.443 -6.930 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.719 -5.674 -6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 45 6.261 -5.843 -8.318 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.989 -4.326 -7.737 1.00 0.00 H new ATOM 673 N CYS A 46 5.536 -2.499 -6.124 1.00 0.00 N ATOM 674 CA CYS A 46 5.649 -1.534 -5.036 1.00 0.00 C ATOM 675 C CYS A 46 4.399 -1.553 -4.161 1.00 0.00 C ATOM 676 O CYS A 46 4.482 -1.716 -2.944 1.00 0.00 O ATOM 677 CB CYS A 46 5.872 -0.128 -5.596 1.00 0.00 C ATOM 678 SG CYS A 46 6.177 1.139 -4.323 1.00 0.00 S ATOM 0 H CYS A 46 5.906 -2.173 -7.017 1.00 0.00 H new ATOM 0 HA CYS A 46 6.505 -1.813 -4.422 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.720 -0.151 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 46 4.998 0.162 -6.180 1.00 0.00 H new ATOM 0 HG CYS A 46 6.242 2.310 -4.883 1.00 0.00 H new ATOM 683 N GLY A 47 3.239 -1.385 -4.790 1.00 0.00 N ATOM 684 CA GLY A 47 1.989 -1.386 -4.054 1.00 0.00 C ATOM 685 C GLY A 47 2.022 -0.461 -2.854 1.00 0.00 C ATOM 686 O GLY A 47 1.639 -0.849 -1.750 1.00 0.00 O ATOM 0 H GLY A 47 3.144 -1.248 -5.796 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.179 -1.085 -4.719 1.00 0.00 H new ATOM 0 HA3 GLY A 47 1.768 -2.400 -3.721 1.00 0.00 H new ATOM 690 N LYS A 48 2.481 0.768 -3.069 1.00 0.00 N ATOM 691 CA LYS A 48 2.563 1.752 -1.997 1.00 0.00 C ATOM 692 C LYS A 48 2.131 3.130 -2.489 1.00 0.00 C ATOM 693 O LYS A 48 2.400 3.504 -3.631 1.00 0.00 O ATOM 694 CB LYS A 48 3.990 1.820 -1.447 1.00 0.00 C ATOM 695 CG LYS A 48 4.349 0.655 -0.542 1.00 0.00 C ATOM 696 CD LYS A 48 5.832 0.333 -0.609 1.00 0.00 C ATOM 697 CE LYS A 48 6.328 -0.286 0.690 1.00 0.00 C ATOM 698 NZ LYS A 48 7.651 -0.948 0.519 1.00 0.00 N ATOM 0 H LYS A 48 2.802 1.106 -3.976 1.00 0.00 H new ATOM 0 HA LYS A 48 1.887 1.441 -1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.691 1.850 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.113 2.751 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.074 0.893 0.485 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.772 -0.223 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 48 6.019 -0.353 -1.435 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.394 1.243 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 48 6.405 0.487 1.455 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.600 -1.015 1.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.954 -1.357 1.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.572 -1.703 -0.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 8.352 -0.247 0.204 1.00 0.00 H new ATOM 712 N SER A 49 1.462 3.881 -1.620 1.00 0.00 N ATOM 713 CA SER A 49 0.990 5.216 -1.968 1.00 0.00 C ATOM 714 C SER A 49 1.478 6.246 -0.954 1.00 0.00 C ATOM 715 O SER A 49 1.717 5.923 0.210 1.00 0.00 O ATOM 716 CB SER A 49 -0.538 5.238 -2.039 1.00 0.00 C ATOM 717 OG SER A 49 -1.015 4.343 -3.029 1.00 0.00 O ATOM 0 H SER A 49 1.235 3.588 -0.670 1.00 0.00 H new ATOM 0 HA SER A 49 1.396 5.474 -2.946 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.954 4.967 -1.069 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.880 6.248 -2.262 1.00 0.00 H new ATOM 0 HG SER A 49 -1.994 4.374 -3.054 1.00 0.00 H new ATOM 723 N PHE A 50 1.625 7.487 -1.404 1.00 0.00 N ATOM 724 CA PHE A 50 2.085 8.566 -0.537 1.00 0.00 C ATOM 725 C PHE A 50 1.190 9.794 -0.674 1.00 0.00 C ATOM 726 O PHE A 50 0.755 10.138 -1.772 1.00 0.00 O ATOM 727 CB PHE A 50 3.532 8.935 -0.871 1.00 0.00 C ATOM 728 CG PHE A 50 4.436 7.744 -1.016 1.00 0.00 C ATOM 729 CD1 PHE A 50 4.586 7.116 -2.242 1.00 0.00 C ATOM 730 CD2 PHE A 50 5.136 7.253 0.074 1.00 0.00 C ATOM 731 CE1 PHE A 50 5.418 6.021 -2.379 1.00 0.00 C ATOM 732 CE2 PHE A 50 5.970 6.158 -0.057 1.00 0.00 C ATOM 733 CZ PHE A 50 6.110 5.541 -1.285 1.00 0.00 C ATOM 0 H PHE A 50 1.432 7.771 -2.364 1.00 0.00 H new ATOM 0 HA PHE A 50 2.035 8.216 0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 50 3.548 9.508 -1.798 1.00 0.00 H new ATOM 0 HB3 PHE A 50 3.923 9.585 -0.088 1.00 0.00 H new ATOM 0 HD1 PHE A 50 4.046 7.487 -3.101 1.00 0.00 H new ATOM 0 HD2 PHE A 50 5.029 7.731 1.037 1.00 0.00 H new ATOM 0 HE1 PHE A 50 5.527 5.541 -3.341 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.511 5.785 0.800 1.00 0.00 H new ATOM 0 HZ PHE A 50 6.760 4.685 -1.389 1.00 0.00 H new ATOM 743 N ASN A 51 0.921 10.451 0.449 1.00 0.00 N ATOM 744 CA ASN A 51 0.077 11.640 0.455 1.00 0.00 C ATOM 745 C ASN A 51 0.872 12.873 0.039 1.00 0.00 C ATOM 746 O ASN A 51 0.425 13.662 -0.794 1.00 0.00 O ATOM 747 CB ASN A 51 -0.528 11.854 1.844 1.00 0.00 C ATOM 748 CG ASN A 51 -1.707 12.808 1.821 1.00 0.00 C ATOM 749 OD1 ASN A 51 -1.439 14.073 1.518 1.00 0.00 O flip ATOM 750 ND2 ASN A 51 -2.846 12.411 2.071 1.00 0.00 N flip ATOM 0 H ASN A 51 1.275 10.180 1.366 1.00 0.00 H new ATOM 0 HA ASN A 51 -0.727 11.488 -0.265 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.849 10.894 2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 51 0.238 12.243 2.515 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -3.005 11.430 2.299 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.630 13.064 2.050 1.00 0.00 H new ATOM 757 N PHE A 52 2.054 13.034 0.624 1.00 0.00 N ATOM 758 CA PHE A 52 2.913 14.171 0.315 1.00 0.00 C ATOM 759 C PHE A 52 3.723 13.912 -0.951 1.00 0.00 C ATOM 760 O PHE A 52 3.895 12.767 -1.370 1.00 0.00 O ATOM 761 CB PHE A 52 3.854 14.461 1.486 1.00 0.00 C ATOM 762 CG PHE A 52 3.138 14.842 2.750 1.00 0.00 C ATOM 763 CD1 PHE A 52 2.473 13.886 3.501 1.00 0.00 C ATOM 764 CD2 PHE A 52 3.130 16.157 3.188 1.00 0.00 C ATOM 765 CE1 PHE A 52 1.813 14.235 4.664 1.00 0.00 C ATOM 766 CE2 PHE A 52 2.472 16.512 4.351 1.00 0.00 C ATOM 767 CZ PHE A 52 1.813 15.549 5.090 1.00 0.00 C ATOM 0 H PHE A 52 2.439 12.391 1.315 1.00 0.00 H new ATOM 0 HA PHE A 52 2.276 15.040 0.147 1.00 0.00 H new ATOM 0 HB2 PHE A 52 4.467 13.580 1.676 1.00 0.00 H new ATOM 0 HB3 PHE A 52 4.533 15.266 1.205 1.00 0.00 H new ATOM 0 HD1 PHE A 52 2.470 12.857 3.174 1.00 0.00 H new ATOM 0 HD2 PHE A 52 3.644 16.914 2.614 1.00 0.00 H new ATOM 0 HE1 PHE A 52 1.297 13.481 5.240 1.00 0.00 H new ATOM 0 HE2 PHE A 52 2.473 17.540 4.681 1.00 0.00 H new ATOM 0 HZ PHE A 52 1.299 15.823 5.999 1.00 0.00 H new ATOM 777 N LYS A 53 4.220 14.985 -1.559 1.00 0.00 N ATOM 778 CA LYS A 53 5.013 14.876 -2.777 1.00 0.00 C ATOM 779 C LYS A 53 6.480 14.616 -2.450 1.00 0.00 C ATOM 780 O LYS A 53 7.107 13.727 -3.026 1.00 0.00 O ATOM 781 CB LYS A 53 4.884 16.154 -3.610 1.00 0.00 C ATOM 782 CG LYS A 53 5.778 16.172 -4.838 1.00 0.00 C ATOM 783 CD LYS A 53 7.139 16.773 -4.529 1.00 0.00 C ATOM 784 CE LYS A 53 7.106 18.292 -4.598 1.00 0.00 C ATOM 785 NZ LYS A 53 8.468 18.882 -4.481 1.00 0.00 N ATOM 0 H LYS A 53 4.087 15.940 -1.227 1.00 0.00 H new ATOM 0 HA LYS A 53 4.633 14.033 -3.354 1.00 0.00 H new ATOM 0 HB2 LYS A 53 3.847 16.270 -3.924 1.00 0.00 H new ATOM 0 HB3 LYS A 53 5.125 17.012 -2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 53 5.904 15.156 -5.212 1.00 0.00 H new ATOM 0 HG3 LYS A 53 5.297 16.746 -5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 53 7.459 16.460 -3.535 1.00 0.00 H new ATOM 0 HD3 LYS A 53 7.875 16.391 -5.236 1.00 0.00 H new ATOM 0 HE2 LYS A 53 6.655 18.603 -5.540 1.00 0.00 H new ATOM 0 HE3 LYS A 53 6.473 18.678 -3.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 8.403 19.919 -4.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 8.889 18.606 -3.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 9.065 18.534 -5.258 1.00 0.00 H new ATOM 799 N LYS A 54 7.022 15.396 -1.521 1.00 0.00 N ATOM 800 CA LYS A 54 8.414 15.249 -1.114 1.00 0.00 C ATOM 801 C LYS A 54 8.726 13.800 -0.755 1.00 0.00 C ATOM 802 O LYS A 54 9.767 13.265 -1.136 1.00 0.00 O ATOM 803 CB LYS A 54 8.717 16.158 0.079 1.00 0.00 C ATOM 804 CG LYS A 54 7.833 15.892 1.286 1.00 0.00 C ATOM 805 CD LYS A 54 7.940 17.008 2.312 1.00 0.00 C ATOM 806 CE LYS A 54 7.165 18.242 1.875 1.00 0.00 C ATOM 807 NZ LYS A 54 5.694 18.046 1.998 1.00 0.00 N ATOM 0 H LYS A 54 6.517 16.137 -1.035 1.00 0.00 H new ATOM 0 HA LYS A 54 9.045 15.540 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 54 9.760 16.029 0.368 1.00 0.00 H new ATOM 0 HB3 LYS A 54 8.597 17.197 -0.227 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.797 15.791 0.964 1.00 0.00 H new ATOM 0 HG3 LYS A 54 8.118 14.946 1.745 1.00 0.00 H new ATOM 0 HD2 LYS A 54 7.560 16.659 3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 54 8.988 17.269 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 54 7.469 19.095 2.481 1.00 0.00 H new ATOM 0 HE3 LYS A 54 7.414 18.480 0.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.211 18.958 1.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.370 17.379 1.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.472 17.664 2.940 1.00 0.00 H new ATOM 821 N HIS A 55 7.816 13.168 -0.020 1.00 0.00 N ATOM 822 CA HIS A 55 7.993 11.779 0.389 1.00 0.00 C ATOM 823 C HIS A 55 8.156 10.872 -0.827 1.00 0.00 C ATOM 824 O HIS A 55 9.040 10.015 -0.860 1.00 0.00 O ATOM 825 CB HIS A 55 6.802 11.317 1.229 1.00 0.00 C ATOM 826 CG HIS A 55 7.128 10.192 2.162 1.00 0.00 C ATOM 827 ND1 HIS A 55 6.211 9.231 2.533 1.00 0.00 N ATOM 828 CD2 HIS A 55 8.280 9.876 2.800 1.00 0.00 C ATOM 829 CE1 HIS A 55 6.784 8.375 3.360 1.00 0.00 C ATOM 830 NE2 HIS A 55 8.040 8.743 3.538 1.00 0.00 N ATOM 0 H HIS A 55 6.949 13.596 0.304 1.00 0.00 H new ATOM 0 HA HIS A 55 8.899 11.716 0.992 1.00 0.00 H new ATOM 0 HB2 HIS A 55 6.427 12.161 1.808 1.00 0.00 H new ATOM 0 HB3 HIS A 55 5.998 11.004 0.563 1.00 0.00 H new ATOM 0 HD2 HIS A 55 9.214 10.415 2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 55 6.306 7.519 3.814 1.00 0.00 H new ATOM 0 HE2 HIS A 55 8.721 8.264 4.127 1.00 0.00 H new ATOM 838 N LEU A 56 7.299 11.065 -1.823 1.00 0.00 N ATOM 839 CA LEU A 56 7.347 10.264 -3.041 1.00 0.00 C ATOM 840 C LEU A 56 8.715 10.370 -3.708 1.00 0.00 C ATOM 841 O LEU A 56 9.297 9.366 -4.120 1.00 0.00 O ATOM 842 CB LEU A 56 6.255 10.712 -4.014 1.00 0.00 C ATOM 843 CG LEU A 56 6.357 10.161 -5.436 1.00 0.00 C ATOM 844 CD1 LEU A 56 6.015 8.679 -5.460 1.00 0.00 C ATOM 845 CD2 LEU A 56 5.444 10.936 -6.375 1.00 0.00 C ATOM 0 H LEU A 56 6.562 11.770 -1.811 1.00 0.00 H new ATOM 0 HA LEU A 56 7.176 9.223 -2.769 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.288 10.423 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.267 11.801 -4.066 1.00 0.00 H new ATOM 0 HG LEU A 56 7.385 10.281 -5.779 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.093 8.304 -6.481 1.00 0.00 H new ATOM 0 HD12 LEU A 56 6.709 8.135 -4.820 1.00 0.00 H new ATOM 0 HD13 LEU A 56 4.997 8.535 -5.097 1.00 0.00 H new ATOM 0 HD21 LEU A 56 5.530 10.530 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 56 4.412 10.848 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.735 11.986 -6.381 1.00 0.00 H new ATOM 857 N LYS A 57 9.223 11.593 -3.811 1.00 0.00 N ATOM 858 CA LYS A 57 10.524 11.833 -4.425 1.00 0.00 C ATOM 859 C LYS A 57 11.605 10.991 -3.755 1.00 0.00 C ATOM 860 O LYS A 57 12.369 10.298 -4.426 1.00 0.00 O ATOM 861 CB LYS A 57 10.889 13.316 -4.335 1.00 0.00 C ATOM 862 CG LYS A 57 12.074 13.705 -5.201 1.00 0.00 C ATOM 863 CD LYS A 57 11.630 14.181 -6.574 1.00 0.00 C ATOM 864 CE LYS A 57 11.588 13.036 -7.574 1.00 0.00 C ATOM 865 NZ LYS A 57 12.905 12.352 -7.690 1.00 0.00 N ATOM 0 H LYS A 57 8.753 12.435 -3.477 1.00 0.00 H new ATOM 0 HA LYS A 57 10.461 11.544 -5.474 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.025 13.912 -4.627 1.00 0.00 H new ATOM 0 HB3 LYS A 57 11.111 13.564 -3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 57 12.643 14.494 -4.708 1.00 0.00 H new ATOM 0 HG3 LYS A 57 12.742 12.851 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 57 10.643 14.638 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 57 12.312 14.952 -6.931 1.00 0.00 H new ATOM 0 HE2 LYS A 57 10.830 12.315 -7.268 1.00 0.00 H new ATOM 0 HE3 LYS A 57 11.290 13.418 -8.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 13.143 12.225 -8.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 13.638 12.930 -7.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 12.856 11.423 -7.225 1.00 0.00 H new ATOM 879 N GLU A 58 11.662 11.056 -2.428 1.00 0.00 N ATOM 880 CA GLU A 58 12.650 10.298 -1.669 1.00 0.00 C ATOM 881 C GLU A 58 12.412 8.798 -1.811 1.00 0.00 C ATOM 882 O GLU A 58 13.355 8.019 -1.955 1.00 0.00 O ATOM 883 CB GLU A 58 12.604 10.695 -0.192 1.00 0.00 C ATOM 884 CG GLU A 58 12.898 12.166 0.053 1.00 0.00 C ATOM 885 CD GLU A 58 14.384 12.461 0.119 1.00 0.00 C ATOM 886 OE1 GLU A 58 15.030 12.040 1.101 1.00 0.00 O ATOM 887 OE2 GLU A 58 14.901 13.113 -0.812 1.00 0.00 O ATOM 0 H GLU A 58 11.037 11.625 -1.857 1.00 0.00 H new ATOM 0 HA GLU A 58 13.636 10.531 -2.071 1.00 0.00 H new ATOM 0 HB2 GLU A 58 11.618 10.459 0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 58 13.325 10.092 0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 58 12.449 12.760 -0.743 1.00 0.00 H new ATOM 0 HG3 GLU A 58 12.428 12.476 0.986 1.00 0.00 H new ATOM 894 N HIS A 59 11.145 8.399 -1.770 1.00 0.00 N ATOM 895 CA HIS A 59 10.781 6.992 -1.894 1.00 0.00 C ATOM 896 C HIS A 59 11.516 6.342 -3.064 1.00 0.00 C ATOM 897 O HIS A 59 12.158 5.305 -2.906 1.00 0.00 O ATOM 898 CB HIS A 59 9.271 6.848 -2.082 1.00 0.00 C ATOM 899 CG HIS A 59 8.872 5.582 -2.776 1.00 0.00 C ATOM 900 ND1 HIS A 59 9.029 4.333 -2.213 1.00 0.00 N ATOM 901 CD2 HIS A 59 8.316 5.377 -3.994 1.00 0.00 C ATOM 902 CE1 HIS A 59 8.590 3.415 -3.055 1.00 0.00 C ATOM 903 NE2 HIS A 59 8.152 4.022 -4.143 1.00 0.00 N ATOM 0 H HIS A 59 10.353 9.030 -1.652 1.00 0.00 H new ATOM 0 HA HIS A 59 11.075 6.484 -0.975 1.00 0.00 H new ATOM 0 HB2 HIS A 59 8.786 6.886 -1.106 1.00 0.00 H new ATOM 0 HB3 HIS A 59 8.902 7.699 -2.655 1.00 0.00 H new ATOM 0 HD1 HIS A 59 9.423 4.147 -1.291 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.051 6.137 -4.714 1.00 0.00 H new ATOM 0 HE1 HIS A 59 8.589 2.349 -2.883 1.00 0.00 H new ATOM 911 N MET A 60 11.415 6.960 -4.236 1.00 0.00 N ATOM 912 CA MET A 60 12.070 6.442 -5.431 1.00 0.00 C ATOM 913 C MET A 60 13.455 5.897 -5.099 1.00 0.00 C ATOM 914 O MET A 60 13.856 4.846 -5.600 1.00 0.00 O ATOM 915 CB MET A 60 12.181 7.538 -6.493 1.00 0.00 C ATOM 916 CG MET A 60 10.846 7.930 -7.105 1.00 0.00 C ATOM 917 SD MET A 60 10.011 6.542 -7.898 1.00 0.00 S ATOM 918 CE MET A 60 8.548 7.350 -8.542 1.00 0.00 C ATOM 0 H MET A 60 10.886 7.820 -4.384 1.00 0.00 H new ATOM 0 HA MET A 60 11.463 5.626 -5.823 1.00 0.00 H new ATOM 0 HB2 MET A 60 12.639 8.420 -6.046 1.00 0.00 H new ATOM 0 HB3 MET A 60 12.849 7.199 -7.285 1.00 0.00 H new ATOM 0 HG2 MET A 60 10.201 8.341 -6.328 1.00 0.00 H new ATOM 0 HG3 MET A 60 11.005 8.720 -7.838 1.00 0.00 H new ATOM 0 HE1 MET A 60 7.911 6.613 -9.031 1.00 0.00 H new ATOM 0 HE2 MET A 60 8.000 7.817 -7.724 1.00 0.00 H new ATOM 0 HE3 MET A 60 8.841 8.112 -9.264 1.00 0.00 H new ATOM 928 N LYS A 61 14.182 6.618 -4.252 1.00 0.00 N ATOM 929 CA LYS A 61 15.522 6.206 -3.852 1.00 0.00 C ATOM 930 C LYS A 61 15.571 4.708 -3.574 1.00 0.00 C ATOM 931 O LYS A 61 16.497 4.016 -4.001 1.00 0.00 O ATOM 932 CB LYS A 61 15.966 6.981 -2.609 1.00 0.00 C ATOM 933 CG LYS A 61 16.160 8.468 -2.856 1.00 0.00 C ATOM 934 CD LYS A 61 16.925 9.126 -1.720 1.00 0.00 C ATOM 935 CE LYS A 61 16.016 9.429 -0.538 1.00 0.00 C ATOM 936 NZ LYS A 61 15.952 8.288 0.417 1.00 0.00 N ATOM 0 H LYS A 61 13.865 7.491 -3.829 1.00 0.00 H new ATOM 0 HA LYS A 61 16.203 6.427 -4.674 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.224 6.846 -1.822 1.00 0.00 H new ATOM 0 HB3 LYS A 61 16.901 6.557 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.699 8.615 -3.792 1.00 0.00 H new ATOM 0 HG3 LYS A 61 15.188 8.949 -2.968 1.00 0.00 H new ATOM 0 HD2 LYS A 61 17.736 8.472 -1.399 1.00 0.00 H new ATOM 0 HD3 LYS A 61 17.382 10.050 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 61 16.378 10.317 -0.020 1.00 0.00 H new ATOM 0 HE3 LYS A 61 15.013 9.657 -0.900 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 14.958 8.045 0.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 16.439 7.465 0.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 16.415 8.556 1.309 1.00 0.00 H new ATOM 950 N LEU A 62 14.570 4.211 -2.856 1.00 0.00 N ATOM 951 CA LEU A 62 14.497 2.793 -2.522 1.00 0.00 C ATOM 952 C LEU A 62 14.539 1.934 -3.782 1.00 0.00 C ATOM 953 O LEU A 62 15.267 0.943 -3.847 1.00 0.00 O ATOM 954 CB LEU A 62 13.221 2.499 -1.733 1.00 0.00 C ATOM 955 CG LEU A 62 13.251 2.862 -0.248 1.00 0.00 C ATOM 956 CD1 LEU A 62 11.843 2.878 0.327 1.00 0.00 C ATOM 957 CD2 LEU A 62 14.133 1.889 0.521 1.00 0.00 C ATOM 0 H LEU A 62 13.797 4.769 -2.494 1.00 0.00 H new ATOM 0 HA LEU A 62 15.362 2.545 -1.906 1.00 0.00 H new ATOM 0 HB2 LEU A 62 12.396 3.036 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 62 13.000 1.435 -1.822 1.00 0.00 H new ATOM 0 HG LEU A 62 13.673 3.862 -0.147 1.00 0.00 H new ATOM 0 HD11 LEU A 62 11.885 3.138 1.385 1.00 0.00 H new ATOM 0 HD12 LEU A 62 11.241 3.615 -0.205 1.00 0.00 H new ATOM 0 HD13 LEU A 62 11.392 1.892 0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 62 14.143 2.163 1.576 1.00 0.00 H new ATOM 0 HD22 LEU A 62 13.741 0.878 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 62 15.148 1.929 0.127 1.00 0.00 H new ATOM 969 N HIS A 63 13.754 2.321 -4.783 1.00 0.00 N ATOM 970 CA HIS A 63 13.703 1.588 -6.043 1.00 0.00 C ATOM 971 C HIS A 63 15.081 1.535 -6.697 1.00 0.00 C ATOM 972 O HIS A 63 15.579 0.461 -7.031 1.00 0.00 O ATOM 973 CB HIS A 63 12.699 2.238 -6.995 1.00 0.00 C ATOM 974 CG HIS A 63 11.273 1.910 -6.675 1.00 0.00 C ATOM 975 ND1 HIS A 63 10.862 0.660 -6.263 1.00 0.00 N ATOM 976 CD2 HIS A 63 10.159 2.679 -6.708 1.00 0.00 C ATOM 977 CE1 HIS A 63 9.557 0.673 -6.058 1.00 0.00 C ATOM 978 NE2 HIS A 63 9.106 1.887 -6.320 1.00 0.00 N ATOM 0 H HIS A 63 13.145 3.138 -4.746 1.00 0.00 H new ATOM 0 HA HIS A 63 13.382 0.569 -5.829 1.00 0.00 H new ATOM 0 HB2 HIS A 63 12.830 3.320 -6.965 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.917 1.918 -8.014 1.00 0.00 H new ATOM 0 HD2 HIS A 63 10.108 3.721 -6.987 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.960 -0.166 -5.732 1.00 0.00 H new ATOM 0 HE2 HIS A 63 8.134 2.187 -6.246 1.00 0.00 H new