USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=17 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= -2.5 USER MOD Set 1.2: A 46 CYS SG : rot -122:sc= -4.32 USER MOD Set 1.3: A 59 HIS : no HD1:sc= -6.1! K(o=-13!,f=-14) USER MOD Set 1.4: A 63 HIS : no HD1:sc= 0.141 K(o=-13,f=-14) USER MOD Set 2.1: A 27 HIS : no HD1:sc= -8.86! C(o=-8.9!,f=-12!) USER MOD Set 2.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 10 CYS SG : rot 151:sc= 0.377 USER MOD Set 3.2: A 15 CYS SG : rot -171:sc= -2.94 USER MOD Set 3.3: A 28 HIS : no HE2:sc= -1.31 K(o=-4.6,f=-5.4) USER MOD Set 3.4: A 33 HIS : no HD1:sc= -0.736 K(o=-4.6,f=-8.3) USER MOD Single : A 8 MET CE :methyl -142:sc= -1.54 (180deg=-5.83!) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0059 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 GLN : amide:sc= -0.519 X(o=-0.52,f=-0.63) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.0663 F(o=-1,f=-0.066) USER MOD Single : A 29 LYS NZ :NH3+ 177:sc= -0.729 (180deg=-0.785) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.295 K(o=-0.29,f=-2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 137:sc= -0.499 (180deg=-2.79) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.157 X(o=-0.16,f=-0.16) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.745) USER MOD Single : A 55 HIS : no HD1:sc= -0.0722 X(o=-0.072,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl -117:sc= -1.04 (180deg=-1.76!) USER MOD Single : A 61 LYS NZ :NH3+ -154:sc= -0.492 (180deg=-0.993) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -31.655 4.856 -7.782 1.00 0.00 N ATOM 60 CA GLY A 7 -30.695 4.339 -6.825 1.00 0.00 C ATOM 61 C GLY A 7 -29.658 3.441 -7.471 1.00 0.00 C ATOM 62 O GLY A 7 -29.895 2.877 -8.538 1.00 0.00 O ATOM 0 HA2 GLY A 7 -30.193 5.172 -6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -31.222 3.781 -6.051 1.00 0.00 H new ATOM 66 N MET A 8 -28.505 3.310 -6.823 1.00 0.00 N ATOM 67 CA MET A 8 -27.428 2.475 -7.341 1.00 0.00 C ATOM 68 C MET A 8 -26.887 1.549 -6.256 1.00 0.00 C ATOM 69 O MET A 8 -26.385 1.992 -5.223 1.00 0.00 O ATOM 70 CB MET A 8 -26.298 3.347 -7.894 1.00 0.00 C ATOM 71 CG MET A 8 -26.514 3.780 -9.335 1.00 0.00 C ATOM 72 SD MET A 8 -25.265 4.950 -9.903 1.00 0.00 S ATOM 73 CE MET A 8 -25.432 6.245 -8.677 1.00 0.00 C ATOM 0 H MET A 8 -28.293 3.771 -5.938 1.00 0.00 H new ATOM 0 HA MET A 8 -27.833 1.863 -8.147 1.00 0.00 H new ATOM 0 HB2 MET A 8 -26.195 4.234 -7.268 1.00 0.00 H new ATOM 0 HB3 MET A 8 -25.359 2.797 -7.825 1.00 0.00 H new ATOM 0 HG2 MET A 8 -26.503 2.901 -9.980 1.00 0.00 H new ATOM 0 HG3 MET A 8 -27.501 4.233 -9.430 1.00 0.00 H new ATOM 0 HE1 MET A 8 -25.313 7.217 -9.156 1.00 0.00 H new ATOM 0 HE2 MET A 8 -26.418 6.185 -8.217 1.00 0.00 H new ATOM 0 HE3 MET A 8 -24.666 6.122 -7.911 1.00 0.00 H new ATOM 83 N PRO A 9 -26.991 0.233 -6.494 1.00 0.00 N ATOM 84 CA PRO A 9 -26.518 -0.782 -5.548 1.00 0.00 C ATOM 85 C PRO A 9 -24.997 -0.820 -5.452 1.00 0.00 C ATOM 86 O PRO A 9 -24.296 -0.363 -6.355 1.00 0.00 O ATOM 87 CB PRO A 9 -27.050 -2.091 -6.137 1.00 0.00 C ATOM 88 CG PRO A 9 -27.202 -1.817 -7.594 1.00 0.00 C ATOM 89 CD PRO A 9 -27.579 -0.365 -7.704 1.00 0.00 C ATOM 0 HA PRO A 9 -26.862 -0.585 -4.533 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -26.359 -2.915 -5.959 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -28.002 -2.370 -5.685 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -26.274 -2.021 -8.129 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -27.970 -2.454 -8.033 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -27.178 0.087 -8.611 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -28.660 -0.232 -7.733 1.00 0.00 H new ATOM 97 N CYS A 10 -24.491 -1.368 -4.352 1.00 0.00 N ATOM 98 CA CYS A 10 -23.053 -1.466 -4.138 1.00 0.00 C ATOM 99 C CYS A 10 -22.448 -2.569 -5.002 1.00 0.00 C ATOM 100 O CYS A 10 -22.649 -3.755 -4.744 1.00 0.00 O ATOM 101 CB CYS A 10 -22.754 -1.738 -2.662 1.00 0.00 C ATOM 102 SG CYS A 10 -20.988 -1.622 -2.228 1.00 0.00 S ATOM 0 H CYS A 10 -25.057 -1.751 -3.595 1.00 0.00 H new ATOM 0 HA CYS A 10 -22.602 -0.516 -4.425 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -23.314 -1.029 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -23.115 -2.734 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 10 -20.869 -1.258 -0.986 1.00 0.00 H new ATOM 107 N ASP A 11 -21.706 -2.167 -6.028 1.00 0.00 N ATOM 108 CA ASP A 11 -21.070 -3.120 -6.931 1.00 0.00 C ATOM 109 C ASP A 11 -20.639 -4.376 -6.180 1.00 0.00 C ATOM 110 O ASP A 11 -20.746 -5.488 -6.697 1.00 0.00 O ATOM 111 CB ASP A 11 -19.860 -2.480 -7.613 1.00 0.00 C ATOM 112 CG ASP A 11 -19.423 -3.240 -8.849 1.00 0.00 C ATOM 113 OD1 ASP A 11 -20.082 -3.095 -9.900 1.00 0.00 O ATOM 114 OD2 ASP A 11 -18.421 -3.982 -8.766 1.00 0.00 O ATOM 0 H ASP A 11 -21.530 -1.188 -6.255 1.00 0.00 H new ATOM 0 HA ASP A 11 -21.798 -3.404 -7.691 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -20.102 -1.454 -7.888 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -19.031 -2.433 -6.907 1.00 0.00 H new ATOM 119 N PHE A 12 -20.152 -4.191 -4.957 1.00 0.00 N ATOM 120 CA PHE A 12 -19.704 -5.308 -4.135 1.00 0.00 C ATOM 121 C PHE A 12 -20.855 -6.268 -3.847 1.00 0.00 C ATOM 122 O PHE A 12 -21.887 -5.890 -3.292 1.00 0.00 O ATOM 123 CB PHE A 12 -19.110 -4.797 -2.821 1.00 0.00 C ATOM 124 CG PHE A 12 -18.031 -5.682 -2.266 1.00 0.00 C ATOM 125 CD1 PHE A 12 -18.274 -7.025 -2.026 1.00 0.00 C ATOM 126 CD2 PHE A 12 -16.774 -5.172 -1.983 1.00 0.00 C ATOM 127 CE1 PHE A 12 -17.283 -7.842 -1.515 1.00 0.00 C ATOM 128 CE2 PHE A 12 -15.780 -5.983 -1.472 1.00 0.00 C ATOM 129 CZ PHE A 12 -16.034 -7.321 -1.238 1.00 0.00 C ATOM 0 H PHE A 12 -20.058 -3.277 -4.514 1.00 0.00 H new ATOM 0 HA PHE A 12 -18.934 -5.847 -4.688 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -18.704 -3.798 -2.980 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.907 -4.703 -2.083 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -19.249 -7.438 -2.241 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -16.569 -4.127 -2.164 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.485 -8.887 -1.332 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -14.805 -5.572 -1.255 1.00 0.00 H new ATOM 0 HZ PHE A 12 -15.258 -7.958 -0.840 1.00 0.00 H new ATOM 139 N PRO A 13 -20.675 -7.540 -4.232 1.00 0.00 N ATOM 140 CA PRO A 13 -21.686 -8.580 -4.026 1.00 0.00 C ATOM 141 C PRO A 13 -21.850 -8.946 -2.555 1.00 0.00 C ATOM 142 O PRO A 13 -20.874 -9.006 -1.808 1.00 0.00 O ATOM 143 CB PRO A 13 -21.137 -9.771 -4.815 1.00 0.00 C ATOM 144 CG PRO A 13 -19.664 -9.551 -4.857 1.00 0.00 C ATOM 145 CD PRO A 13 -19.469 -8.060 -4.899 1.00 0.00 C ATOM 0 HA PRO A 13 -22.675 -8.256 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -21.383 -10.715 -4.329 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -21.560 -9.810 -5.819 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -19.180 -9.983 -3.981 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -19.223 -10.027 -5.733 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -18.560 -7.759 -4.378 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -19.386 -7.694 -5.922 1.00 0.00 H new ATOM 153 N GLY A 14 -23.091 -9.191 -2.144 1.00 0.00 N ATOM 154 CA GLY A 14 -23.359 -9.549 -0.764 1.00 0.00 C ATOM 155 C GLY A 14 -23.640 -8.339 0.105 1.00 0.00 C ATOM 156 O GLY A 14 -24.562 -8.352 0.921 1.00 0.00 O ATOM 0 H GLY A 14 -23.915 -9.148 -2.743 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -24.213 -10.225 -0.727 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -22.504 -10.092 -0.360 1.00 0.00 H new ATOM 160 N CYS A 15 -22.843 -7.290 -0.069 1.00 0.00 N ATOM 161 CA CYS A 15 -23.009 -6.066 0.706 1.00 0.00 C ATOM 162 C CYS A 15 -24.487 -5.764 0.937 1.00 0.00 C ATOM 163 O CYS A 15 -24.976 -5.830 2.064 1.00 0.00 O ATOM 164 CB CYS A 15 -22.343 -4.890 -0.010 1.00 0.00 C ATOM 165 SG CYS A 15 -22.717 -3.265 0.723 1.00 0.00 S ATOM 0 H CYS A 15 -22.075 -7.263 -0.740 1.00 0.00 H new ATOM 0 HA CYS A 15 -22.530 -6.211 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -21.263 -5.039 -0.004 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -22.659 -4.887 -1.053 1.00 0.00 H new ATOM 0 HG CYS A 15 -22.270 -2.325 -0.055 1.00 0.00 H new ATOM 170 N GLY A 16 -25.193 -5.434 -0.140 1.00 0.00 N ATOM 171 CA GLY A 16 -26.607 -5.127 -0.034 1.00 0.00 C ATOM 172 C GLY A 16 -26.861 -3.670 0.298 1.00 0.00 C ATOM 173 O GLY A 16 -27.776 -3.349 1.057 1.00 0.00 O ATOM 0 H GLY A 16 -24.811 -5.374 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -27.101 -5.374 -0.974 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -27.055 -5.755 0.736 1.00 0.00 H new ATOM 177 N ARG A 17 -26.049 -2.785 -0.271 1.00 0.00 N ATOM 178 CA ARG A 17 -26.189 -1.354 -0.029 1.00 0.00 C ATOM 179 C ARG A 17 -26.595 -0.623 -1.306 1.00 0.00 C ATOM 180 O ARG A 17 -26.119 -0.946 -2.395 1.00 0.00 O ATOM 181 CB ARG A 17 -24.878 -0.775 0.507 1.00 0.00 C ATOM 182 CG ARG A 17 -24.630 -1.086 1.974 1.00 0.00 C ATOM 183 CD ARG A 17 -25.203 -0.005 2.877 1.00 0.00 C ATOM 184 NE ARG A 17 -24.537 0.033 4.176 1.00 0.00 N ATOM 185 CZ ARG A 17 -24.858 -0.761 5.190 1.00 0.00 C ATOM 186 NH1 ARG A 17 -25.832 -1.652 5.057 1.00 0.00 N ATOM 187 NH2 ARG A 17 -24.205 -0.666 6.342 1.00 0.00 N ATOM 0 H ARG A 17 -25.288 -3.034 -0.903 1.00 0.00 H new ATOM 0 HA ARG A 17 -26.973 -1.212 0.715 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -24.050 -1.166 -0.084 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -24.885 0.306 0.370 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -25.080 -2.047 2.224 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -23.559 -1.180 2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -25.103 0.965 2.390 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -26.269 -0.181 3.021 1.00 0.00 H new ATOM 0 HE ARG A 17 -23.783 0.707 4.312 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -26.336 -1.728 4.174 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -26.076 -2.261 5.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -23.456 0.018 6.449 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -24.453 -1.277 7.120 1.00 0.00 H new ATOM 201 N ILE A 18 -27.477 0.360 -1.164 1.00 0.00 N ATOM 202 CA ILE A 18 -27.947 1.135 -2.305 1.00 0.00 C ATOM 203 C ILE A 18 -27.851 2.632 -2.030 1.00 0.00 C ATOM 204 O ILE A 18 -28.208 3.099 -0.948 1.00 0.00 O ATOM 205 CB ILE A 18 -29.402 0.783 -2.665 1.00 0.00 C ATOM 206 CG1 ILE A 18 -29.524 -0.706 -2.993 1.00 0.00 C ATOM 207 CG2 ILE A 18 -29.878 1.630 -3.836 1.00 0.00 C ATOM 208 CD1 ILE A 18 -30.950 -1.164 -3.205 1.00 0.00 C ATOM 0 H ILE A 18 -27.881 0.639 -0.270 1.00 0.00 H new ATOM 0 HA ILE A 18 -27.302 0.880 -3.146 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.036 0.999 -1.805 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -28.945 -0.920 -3.891 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -29.082 -1.286 -2.183 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -30.908 1.369 -4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -29.824 2.685 -3.568 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -29.243 1.443 -4.702 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -30.960 -2.230 -3.434 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -31.529 -0.982 -2.300 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -31.390 -0.611 -4.035 1.00 0.00 H new ATOM 220 N PHE A 19 -27.367 3.380 -3.016 1.00 0.00 N ATOM 221 CA PHE A 19 -27.225 4.825 -2.881 1.00 0.00 C ATOM 222 C PHE A 19 -27.597 5.532 -4.181 1.00 0.00 C ATOM 223 O PHE A 19 -27.299 5.046 -5.272 1.00 0.00 O ATOM 224 CB PHE A 19 -25.791 5.183 -2.485 1.00 0.00 C ATOM 225 CG PHE A 19 -25.200 4.251 -1.465 1.00 0.00 C ATOM 226 CD1 PHE A 19 -24.693 3.018 -1.846 1.00 0.00 C ATOM 227 CD2 PHE A 19 -25.152 4.607 -0.127 1.00 0.00 C ATOM 228 CE1 PHE A 19 -24.150 2.159 -0.910 1.00 0.00 C ATOM 229 CE2 PHE A 19 -24.609 3.751 0.813 1.00 0.00 C ATOM 230 CZ PHE A 19 -24.107 2.526 0.421 1.00 0.00 C ATOM 0 H PHE A 19 -27.066 3.009 -3.917 1.00 0.00 H new ATOM 0 HA PHE A 19 -27.905 5.160 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -25.164 5.178 -3.377 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -25.774 6.199 -2.090 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -24.723 2.726 -2.885 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -25.543 5.564 0.185 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -23.759 1.201 -1.219 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -24.578 4.040 1.853 1.00 0.00 H new ATOM 0 HZ PHE A 19 -23.682 1.856 1.154 1.00 0.00 H new ATOM 240 N SER A 20 -28.250 6.683 -4.055 1.00 0.00 N ATOM 241 CA SER A 20 -28.667 7.456 -5.219 1.00 0.00 C ATOM 242 C SER A 20 -27.488 8.217 -5.817 1.00 0.00 C ATOM 243 O SER A 20 -27.234 8.146 -7.018 1.00 0.00 O ATOM 244 CB SER A 20 -29.779 8.434 -4.836 1.00 0.00 C ATOM 245 OG SER A 20 -29.417 9.199 -3.700 1.00 0.00 O ATOM 0 H SER A 20 -28.502 7.101 -3.159 1.00 0.00 H new ATOM 0 HA SER A 20 -29.046 6.762 -5.969 1.00 0.00 H new ATOM 0 HB2 SER A 20 -29.988 9.099 -5.674 1.00 0.00 H new ATOM 0 HB3 SER A 20 -30.697 7.883 -4.630 1.00 0.00 H new ATOM 0 HG SER A 20 -30.144 9.817 -3.477 1.00 0.00 H new ATOM 251 N ASN A 21 -26.771 8.946 -4.968 1.00 0.00 N ATOM 252 CA ASN A 21 -25.619 9.723 -5.411 1.00 0.00 C ATOM 253 C ASN A 21 -24.364 8.856 -5.454 1.00 0.00 C ATOM 254 O ASN A 21 -24.136 8.031 -4.569 1.00 0.00 O ATOM 255 CB ASN A 21 -25.395 10.918 -4.482 1.00 0.00 C ATOM 256 CG ASN A 21 -26.282 12.096 -4.833 1.00 0.00 C ATOM 257 OD1 ASN A 21 -27.310 12.326 -4.195 1.00 0.00 O ATOM 258 ND2 ASN A 21 -25.889 12.851 -5.853 1.00 0.00 N ATOM 0 H ASN A 21 -26.967 9.015 -3.969 1.00 0.00 H new ATOM 0 HA ASN A 21 -25.823 10.088 -6.418 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -25.587 10.616 -3.453 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -24.350 11.225 -4.534 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -26.446 13.658 -6.135 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -25.030 12.624 -6.354 1.00 0.00 H new ATOM 265 N ARG A 22 -23.553 9.050 -6.489 1.00 0.00 N ATOM 266 CA ARG A 22 -22.321 8.286 -6.648 1.00 0.00 C ATOM 267 C ARG A 22 -21.347 8.582 -5.512 1.00 0.00 C ATOM 268 O ARG A 22 -20.793 7.667 -4.904 1.00 0.00 O ATOM 269 CB ARG A 22 -21.666 8.609 -7.993 1.00 0.00 C ATOM 270 CG ARG A 22 -22.167 7.744 -9.138 1.00 0.00 C ATOM 271 CD ARG A 22 -21.370 6.454 -9.252 1.00 0.00 C ATOM 272 NE ARG A 22 -19.958 6.706 -9.527 1.00 0.00 N ATOM 273 CZ ARG A 22 -19.058 5.743 -9.691 1.00 0.00 C ATOM 274 NH1 ARG A 22 -19.421 4.470 -9.609 1.00 0.00 N ATOM 275 NH2 ARG A 22 -17.791 6.052 -9.939 1.00 0.00 N ATOM 0 H ARG A 22 -23.727 9.729 -7.230 1.00 0.00 H new ATOM 0 HA ARG A 22 -22.574 7.226 -6.619 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -21.848 9.656 -8.234 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -20.587 8.486 -7.901 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -23.220 7.510 -8.984 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -22.097 8.300 -10.073 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.463 5.887 -8.326 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.790 5.837 -10.047 1.00 0.00 H new ATOM 0 HE ARG A 22 -19.646 7.675 -9.597 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -20.394 4.228 -9.420 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.728 3.733 -9.735 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.508 7.030 -10.004 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.101 5.312 -10.065 1.00 0.00 H new ATOM 289 N GLN A 23 -21.145 9.865 -5.231 1.00 0.00 N ATOM 290 CA GLN A 23 -20.237 10.281 -4.169 1.00 0.00 C ATOM 291 C GLN A 23 -20.429 9.423 -2.922 1.00 0.00 C ATOM 292 O GLN A 23 -19.460 8.992 -2.298 1.00 0.00 O ATOM 293 CB GLN A 23 -20.460 11.755 -3.827 1.00 0.00 C ATOM 294 CG GLN A 23 -19.729 12.712 -4.754 1.00 0.00 C ATOM 295 CD GLN A 23 -18.268 12.347 -4.936 1.00 0.00 C ATOM 296 OE1 GLN A 23 -17.884 11.761 -5.948 1.00 0.00 O ATOM 297 NE2 GLN A 23 -17.445 12.693 -3.953 1.00 0.00 N ATOM 0 H GLN A 23 -21.598 10.634 -5.724 1.00 0.00 H new ATOM 0 HA GLN A 23 -19.216 10.148 -4.526 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -21.528 11.971 -3.865 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -20.134 11.935 -2.802 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -20.222 12.718 -5.726 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -19.800 13.724 -4.355 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -17.807 13.178 -3.132 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -16.451 12.474 -4.019 1.00 0.00 H new ATOM 306 N TYR A 24 -21.685 9.178 -2.567 1.00 0.00 N ATOM 307 CA TYR A 24 -22.004 8.374 -1.393 1.00 0.00 C ATOM 308 C TYR A 24 -21.570 6.925 -1.591 1.00 0.00 C ATOM 309 O TYR A 24 -21.070 6.282 -0.667 1.00 0.00 O ATOM 310 CB TYR A 24 -23.505 8.432 -1.101 1.00 0.00 C ATOM 311 CG TYR A 24 -23.897 9.557 -0.170 1.00 0.00 C ATOM 312 CD1 TYR A 24 -23.886 10.878 -0.601 1.00 0.00 C ATOM 313 CD2 TYR A 24 -24.280 9.299 1.140 1.00 0.00 C ATOM 314 CE1 TYR A 24 -24.243 11.909 0.246 1.00 0.00 C ATOM 315 CE2 TYR A 24 -24.640 10.323 1.995 1.00 0.00 C ATOM 316 CZ TYR A 24 -24.619 11.626 1.543 1.00 0.00 C ATOM 317 OH TYR A 24 -24.977 12.650 2.390 1.00 0.00 O ATOM 0 H TYR A 24 -22.499 9.524 -3.075 1.00 0.00 H new ATOM 0 HA TYR A 24 -21.459 8.786 -0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -24.046 8.544 -2.041 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -23.819 7.484 -0.664 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -23.593 11.102 -1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -24.297 8.280 1.497 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -24.228 12.930 -0.105 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -24.936 10.105 3.010 1.00 0.00 H new ATOM 0 HH TYR A 24 -25.216 12.282 3.266 1.00 0.00 H new ATOM 327 N LEU A 25 -21.762 6.417 -2.803 1.00 0.00 N ATOM 328 CA LEU A 25 -21.390 5.043 -3.125 1.00 0.00 C ATOM 329 C LEU A 25 -19.895 4.822 -2.921 1.00 0.00 C ATOM 330 O LEU A 25 -19.485 3.988 -2.114 1.00 0.00 O ATOM 331 CB LEU A 25 -21.773 4.716 -4.570 1.00 0.00 C ATOM 332 CG LEU A 25 -21.228 3.400 -5.127 1.00 0.00 C ATOM 333 CD1 LEU A 25 -21.691 2.228 -4.276 1.00 0.00 C ATOM 334 CD2 LEU A 25 -21.658 3.215 -6.574 1.00 0.00 C ATOM 0 H LEU A 25 -22.173 6.935 -3.579 1.00 0.00 H new ATOM 0 HA LEU A 25 -21.932 4.378 -2.452 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -22.860 4.695 -4.641 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -21.428 5.529 -5.209 1.00 0.00 H new ATOM 0 HG LEU A 25 -20.139 3.437 -5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -21.294 1.300 -4.687 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -21.332 2.355 -3.255 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -22.780 2.187 -4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -21.261 2.274 -6.954 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -22.746 3.199 -6.631 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -21.275 4.039 -7.176 1.00 0.00 H new ATOM 346 N ASN A 26 -19.084 5.577 -3.655 1.00 0.00 N ATOM 347 CA ASN A 26 -17.634 5.465 -3.553 1.00 0.00 C ATOM 348 C ASN A 26 -17.174 5.658 -2.111 1.00 0.00 C ATOM 349 O ASN A 26 -16.344 4.900 -1.606 1.00 0.00 O ATOM 350 CB ASN A 26 -16.957 6.496 -4.458 1.00 0.00 C ATOM 351 CG ASN A 26 -15.508 6.151 -4.745 1.00 0.00 C ATOM 352 OD1 ASN A 26 -14.671 6.211 -3.715 1.00 0.00 O flip ATOM 353 ND2 ASN A 26 -15.146 5.834 -5.878 1.00 0.00 N flip ATOM 0 H ASN A 26 -19.407 6.273 -4.327 1.00 0.00 H new ATOM 0 HA ASN A 26 -17.348 4.464 -3.876 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -17.504 6.565 -5.398 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -17.007 7.478 -3.987 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.824 5.801 -6.639 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.168 5.604 -6.055 1.00 0.00 H new ATOM 360 N HIS A 27 -17.718 6.676 -1.453 1.00 0.00 N ATOM 361 CA HIS A 27 -17.365 6.968 -0.068 1.00 0.00 C ATOM 362 C HIS A 27 -17.720 5.796 0.842 1.00 0.00 C ATOM 363 O HIS A 27 -16.976 5.467 1.767 1.00 0.00 O ATOM 364 CB HIS A 27 -18.080 8.233 0.407 1.00 0.00 C ATOM 365 CG HIS A 27 -17.679 8.666 1.784 1.00 0.00 C ATOM 366 ND1 HIS A 27 -18.125 8.041 2.929 1.00 0.00 N ATOM 367 CD2 HIS A 27 -16.867 9.668 2.195 1.00 0.00 C ATOM 368 CE1 HIS A 27 -17.606 8.641 3.986 1.00 0.00 C ATOM 369 NE2 HIS A 27 -16.839 9.631 3.568 1.00 0.00 N ATOM 0 H HIS A 27 -18.405 7.313 -1.856 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.288 7.129 -0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -17.874 9.042 -0.294 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -19.156 8.061 0.388 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -16.340 10.366 1.562 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -17.780 8.368 5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -16.311 10.266 4.167 1.00 0.00 H new ATOM 377 N HIS A 28 -18.861 5.169 0.574 1.00 0.00 N ATOM 378 CA HIS A 28 -19.314 4.033 1.369 1.00 0.00 C ATOM 379 C HIS A 28 -18.313 2.884 1.295 1.00 0.00 C ATOM 380 O HIS A 28 -17.968 2.281 2.311 1.00 0.00 O ATOM 381 CB HIS A 28 -20.687 3.562 0.887 1.00 0.00 C ATOM 382 CG HIS A 28 -20.918 2.095 1.082 1.00 0.00 C ATOM 383 ND1 HIS A 28 -21.363 1.555 2.271 1.00 0.00 N ATOM 384 CD2 HIS A 28 -20.767 1.053 0.231 1.00 0.00 C ATOM 385 CE1 HIS A 28 -21.473 0.245 2.143 1.00 0.00 C ATOM 386 NE2 HIS A 28 -21.117 -0.085 0.914 1.00 0.00 N ATOM 0 H HIS A 28 -19.489 5.428 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 28 -19.393 4.356 2.407 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -21.460 4.117 1.418 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -20.793 3.801 -0.171 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -21.574 2.085 3.117 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -20.433 1.107 -0.795 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -21.799 -0.440 2.912 1.00 0.00 H new ATOM 394 N LYS A 29 -17.851 2.586 0.086 1.00 0.00 N ATOM 395 CA LYS A 29 -16.890 1.509 -0.122 1.00 0.00 C ATOM 396 C LYS A 29 -15.510 1.905 0.396 1.00 0.00 C ATOM 397 O LYS A 29 -14.813 1.100 1.014 1.00 0.00 O ATOM 398 CB LYS A 29 -16.805 1.153 -1.608 1.00 0.00 C ATOM 399 CG LYS A 29 -18.158 0.896 -2.249 1.00 0.00 C ATOM 400 CD LYS A 29 -18.050 0.808 -3.762 1.00 0.00 C ATOM 401 CE LYS A 29 -17.910 2.186 -4.392 1.00 0.00 C ATOM 402 NZ LYS A 29 -18.228 2.166 -5.846 1.00 0.00 N ATOM 0 H LYS A 29 -18.126 3.075 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.233 0.637 0.435 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -16.308 1.965 -2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -16.182 0.266 -1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -18.576 -0.032 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -18.848 1.695 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -17.190 0.195 -4.031 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -18.934 0.312 -4.163 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -18.574 2.886 -3.885 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -16.893 2.550 -4.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -18.170 3.132 -6.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -17.547 1.557 -6.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -19.190 1.795 -5.986 1.00 0.00 H new ATOM 416 N LYS A 30 -15.122 3.150 0.141 1.00 0.00 N ATOM 417 CA LYS A 30 -13.828 3.654 0.583 1.00 0.00 C ATOM 418 C LYS A 30 -13.748 3.688 2.106 1.00 0.00 C ATOM 419 O LYS A 30 -12.662 3.633 2.682 1.00 0.00 O ATOM 420 CB LYS A 30 -13.582 5.054 0.017 1.00 0.00 C ATOM 421 CG LYS A 30 -12.165 5.557 0.231 1.00 0.00 C ATOM 422 CD LYS A 30 -12.087 7.070 0.117 1.00 0.00 C ATOM 423 CE LYS A 30 -10.674 7.533 -0.203 1.00 0.00 C ATOM 424 NZ LYS A 30 -10.551 9.016 -0.153 1.00 0.00 N ATOM 0 H LYS A 30 -15.686 3.829 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 30 -13.057 2.978 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -13.799 5.048 -1.051 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -14.280 5.752 0.480 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.813 5.247 1.215 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.501 5.101 -0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -12.768 7.413 -0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -12.417 7.524 1.052 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -9.976 7.087 0.506 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.392 7.178 -1.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.573 9.291 -0.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.198 9.442 -0.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.796 9.353 0.800 1.00 0.00 H new ATOM 438 N TYR A 31 -14.906 3.779 2.752 1.00 0.00 N ATOM 439 CA TYR A 31 -14.967 3.822 4.208 1.00 0.00 C ATOM 440 C TYR A 31 -15.277 2.442 4.781 1.00 0.00 C ATOM 441 O TYR A 31 -14.474 1.871 5.518 1.00 0.00 O ATOM 442 CB TYR A 31 -16.026 4.826 4.665 1.00 0.00 C ATOM 443 CG TYR A 31 -15.522 6.250 4.733 1.00 0.00 C ATOM 444 CD1 TYR A 31 -14.978 6.869 3.615 1.00 0.00 C ATOM 445 CD2 TYR A 31 -15.589 6.976 5.916 1.00 0.00 C ATOM 446 CE1 TYR A 31 -14.516 8.170 3.672 1.00 0.00 C ATOM 447 CE2 TYR A 31 -15.130 8.277 5.983 1.00 0.00 C ATOM 448 CZ TYR A 31 -14.594 8.869 4.859 1.00 0.00 C ATOM 449 OH TYR A 31 -14.135 10.165 4.920 1.00 0.00 O ATOM 0 H TYR A 31 -15.814 3.824 2.290 1.00 0.00 H new ATOM 0 HA TYR A 31 -13.992 4.139 4.578 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -16.875 4.782 3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -16.393 4.532 5.648 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -14.915 6.324 2.685 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -16.007 6.515 6.798 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -14.097 8.637 2.793 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -15.191 8.827 6.910 1.00 0.00 H new ATOM 0 HH TYR A 31 -14.263 10.515 5.826 1.00 0.00 H new ATOM 459 N GLN A 32 -16.446 1.914 4.435 1.00 0.00 N ATOM 460 CA GLN A 32 -16.863 0.602 4.915 1.00 0.00 C ATOM 461 C GLN A 32 -16.011 -0.501 4.293 1.00 0.00 C ATOM 462 O GLN A 32 -15.374 -1.281 5.001 1.00 0.00 O ATOM 463 CB GLN A 32 -18.339 0.363 4.594 1.00 0.00 C ATOM 464 CG GLN A 32 -19.284 1.260 5.378 1.00 0.00 C ATOM 465 CD GLN A 32 -19.284 0.952 6.862 1.00 0.00 C ATOM 466 OE1 GLN A 32 -18.654 -0.007 7.309 1.00 0.00 O ATOM 467 NE2 GLN A 32 -19.993 1.766 7.636 1.00 0.00 N ATOM 0 H GLN A 32 -17.121 2.374 3.824 1.00 0.00 H new ATOM 0 HA GLN A 32 -16.725 0.578 5.996 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -18.501 0.522 3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -18.584 -0.679 4.802 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -18.999 2.301 5.227 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -20.295 1.146 4.987 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -20.500 2.549 7.223 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -20.030 1.608 8.643 1.00 0.00 H new ATOM 476 N HIS A 33 -16.005 -0.559 2.965 1.00 0.00 N ATOM 477 CA HIS A 33 -15.231 -1.566 2.248 1.00 0.00 C ATOM 478 C HIS A 33 -13.750 -1.199 2.225 1.00 0.00 C ATOM 479 O HIS A 33 -12.969 -1.778 1.469 1.00 0.00 O ATOM 480 CB HIS A 33 -15.753 -1.719 0.819 1.00 0.00 C ATOM 481 CG HIS A 33 -17.102 -2.365 0.740 1.00 0.00 C ATOM 482 ND1 HIS A 33 -17.280 -3.731 0.691 1.00 0.00 N ATOM 483 CD2 HIS A 33 -18.342 -1.824 0.703 1.00 0.00 C ATOM 484 CE1 HIS A 33 -18.571 -4.003 0.625 1.00 0.00 C ATOM 485 NE2 HIS A 33 -19.237 -2.862 0.631 1.00 0.00 N ATOM 0 H HIS A 33 -16.527 0.079 2.364 1.00 0.00 H new ATOM 0 HA HIS A 33 -15.344 -2.515 2.771 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -15.802 -0.735 0.352 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -15.042 -2.310 0.243 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.582 -0.771 0.726 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -19.007 -4.990 0.575 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -20.252 -2.768 0.589 1.00 0.00 H new ATOM 579 N PHE A 39 -0.345 0.879 2.172 1.00 0.00 N ATOM 580 CA PHE A 39 1.037 0.938 1.711 1.00 0.00 C ATOM 581 C PHE A 39 1.769 2.120 2.339 1.00 0.00 C ATOM 582 O PHE A 39 1.377 3.273 2.159 1.00 0.00 O ATOM 583 CB PHE A 39 1.085 1.045 0.186 1.00 0.00 C ATOM 584 CG PHE A 39 0.107 0.141 -0.510 1.00 0.00 C ATOM 585 CD1 PHE A 39 0.439 -1.174 -0.792 1.00 0.00 C ATOM 586 CD2 PHE A 39 -1.144 0.607 -0.881 1.00 0.00 C ATOM 587 CE1 PHE A 39 -0.458 -2.009 -1.431 1.00 0.00 C ATOM 588 CE2 PHE A 39 -2.045 -0.223 -1.520 1.00 0.00 C ATOM 589 CZ PHE A 39 -1.702 -1.532 -1.797 1.00 0.00 C ATOM 0 HA PHE A 39 1.536 0.019 2.019 1.00 0.00 H new ATOM 0 HB2 PHE A 39 0.884 2.076 -0.104 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.093 0.808 -0.155 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.411 -1.551 -0.509 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.418 1.630 -0.668 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -0.187 -3.033 -1.644 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -3.018 0.152 -1.803 1.00 0.00 H new ATOM 0 HZ PHE A 39 -2.405 -2.181 -2.298 1.00 0.00 H new ATOM 599 N SER A 40 2.835 1.825 3.076 1.00 0.00 N ATOM 600 CA SER A 40 3.620 2.863 3.734 1.00 0.00 C ATOM 601 C SER A 40 4.911 3.136 2.968 1.00 0.00 C ATOM 602 O SER A 40 5.428 2.264 2.269 1.00 0.00 O ATOM 603 CB SER A 40 3.945 2.452 5.172 1.00 0.00 C ATOM 604 OG SER A 40 4.844 3.367 5.773 1.00 0.00 O ATOM 0 H SER A 40 3.175 0.876 3.232 1.00 0.00 H new ATOM 0 HA SER A 40 3.027 3.777 3.750 1.00 0.00 H new ATOM 0 HB2 SER A 40 3.026 2.403 5.756 1.00 0.00 H new ATOM 0 HB3 SER A 40 4.380 1.453 5.178 1.00 0.00 H new ATOM 0 HG SER A 40 5.034 3.083 6.691 1.00 0.00 H new ATOM 610 N CYS A 41 5.426 4.353 3.104 1.00 0.00 N ATOM 611 CA CYS A 41 6.656 4.744 2.425 1.00 0.00 C ATOM 612 C CYS A 41 7.875 4.146 3.122 1.00 0.00 C ATOM 613 O CYS A 41 7.950 4.081 4.349 1.00 0.00 O ATOM 614 CB CYS A 41 6.777 6.268 2.381 1.00 0.00 C ATOM 615 SG CYS A 41 8.436 6.870 1.930 1.00 0.00 S ATOM 0 H CYS A 41 5.011 5.086 3.679 1.00 0.00 H new ATOM 0 HA CYS A 41 6.617 4.360 1.406 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.054 6.659 1.665 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.509 6.671 3.358 1.00 0.00 H new ATOM 0 HG CYS A 41 8.513 7.003 0.639 1.00 0.00 H new ATOM 620 N PRO A 42 8.855 3.700 2.322 1.00 0.00 N ATOM 621 CA PRO A 42 10.089 3.101 2.839 1.00 0.00 C ATOM 622 C PRO A 42 10.985 4.124 3.528 1.00 0.00 C ATOM 623 O PRO A 42 12.168 3.873 3.756 1.00 0.00 O ATOM 624 CB PRO A 42 10.771 2.553 1.583 1.00 0.00 C ATOM 625 CG PRO A 42 10.244 3.392 0.469 1.00 0.00 C ATOM 626 CD PRO A 42 8.833 3.746 0.850 1.00 0.00 C ATOM 0 HA PRO A 42 9.888 2.343 3.596 1.00 0.00 H new ATOM 0 HB2 PRO A 42 11.856 2.629 1.657 1.00 0.00 H new ATOM 0 HB3 PRO A 42 10.534 1.500 1.432 1.00 0.00 H new ATOM 0 HG2 PRO A 42 10.849 4.289 0.336 1.00 0.00 H new ATOM 0 HG3 PRO A 42 10.269 2.848 -0.475 1.00 0.00 H new ATOM 0 HD2 PRO A 42 8.553 4.734 0.483 1.00 0.00 H new ATOM 0 HD3 PRO A 42 8.115 3.037 0.437 1.00 0.00 H new ATOM 634 N GLU A 43 10.413 5.278 3.859 1.00 0.00 N ATOM 635 CA GLU A 43 11.162 6.338 4.523 1.00 0.00 C ATOM 636 C GLU A 43 10.517 6.707 5.856 1.00 0.00 C ATOM 637 O GLU A 43 9.324 7.000 5.937 1.00 0.00 O ATOM 638 CB GLU A 43 11.244 7.574 3.624 1.00 0.00 C ATOM 639 CG GLU A 43 12.064 8.706 4.220 1.00 0.00 C ATOM 640 CD GLU A 43 13.535 8.610 3.866 1.00 0.00 C ATOM 641 OE1 GLU A 43 14.057 7.477 3.805 1.00 0.00 O ATOM 642 OE2 GLU A 43 14.164 9.666 3.650 1.00 0.00 O ATOM 0 H GLU A 43 9.434 5.502 3.678 1.00 0.00 H new ATOM 0 HA GLU A 43 12.170 5.970 4.716 1.00 0.00 H new ATOM 0 HB2 GLU A 43 11.678 7.288 2.666 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.235 7.934 3.423 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.671 9.659 3.867 1.00 0.00 H new ATOM 0 HG3 GLU A 43 11.954 8.698 5.304 1.00 0.00 H new ATOM 649 N PRO A 44 11.325 6.692 6.927 1.00 0.00 N ATOM 650 CA PRO A 44 10.856 7.022 8.276 1.00 0.00 C ATOM 651 C PRO A 44 10.521 8.502 8.427 1.00 0.00 C ATOM 652 O PRO A 44 9.436 8.858 8.886 1.00 0.00 O ATOM 653 CB PRO A 44 12.045 6.650 9.166 1.00 0.00 C ATOM 654 CG PRO A 44 13.233 6.752 8.273 1.00 0.00 C ATOM 655 CD PRO A 44 12.757 6.352 6.903 1.00 0.00 C ATOM 0 HA PRO A 44 9.936 6.495 8.528 1.00 0.00 H new ATOM 0 HB2 PRO A 44 12.130 7.326 10.016 1.00 0.00 H new ATOM 0 HB3 PRO A 44 11.938 5.643 9.569 1.00 0.00 H new ATOM 0 HG2 PRO A 44 13.631 7.767 8.267 1.00 0.00 H new ATOM 0 HG3 PRO A 44 14.035 6.097 8.614 1.00 0.00 H new ATOM 0 HD2 PRO A 44 13.286 6.895 6.119 1.00 0.00 H new ATOM 0 HD3 PRO A 44 12.915 5.290 6.717 1.00 0.00 H new ATOM 663 N ALA A 45 11.459 9.359 8.038 1.00 0.00 N ATOM 664 CA ALA A 45 11.261 10.801 8.128 1.00 0.00 C ATOM 665 C ALA A 45 10.012 11.232 7.367 1.00 0.00 C ATOM 666 O ALA A 45 9.162 11.945 7.902 1.00 0.00 O ATOM 667 CB ALA A 45 12.484 11.535 7.599 1.00 0.00 C ATOM 0 H ALA A 45 12.363 9.080 7.658 1.00 0.00 H new ATOM 0 HA ALA A 45 11.122 11.059 9.178 1.00 0.00 H new ATOM 0 HB1 ALA A 45 12.323 12.611 7.672 1.00 0.00 H new ATOM 0 HB2 ALA A 45 13.358 11.258 8.189 1.00 0.00 H new ATOM 0 HB3 ALA A 45 12.649 11.263 6.556 1.00 0.00 H new ATOM 673 N CYS A 46 9.907 10.797 6.116 1.00 0.00 N ATOM 674 CA CYS A 46 8.762 11.139 5.281 1.00 0.00 C ATOM 675 C CYS A 46 7.493 10.466 5.796 1.00 0.00 C ATOM 676 O CYS A 46 6.514 11.134 6.128 1.00 0.00 O ATOM 677 CB CYS A 46 9.020 10.723 3.831 1.00 0.00 C ATOM 678 SG CYS A 46 7.507 10.466 2.851 1.00 0.00 S ATOM 0 H CYS A 46 10.601 10.207 5.658 1.00 0.00 H new ATOM 0 HA CYS A 46 8.622 12.219 5.323 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.628 11.488 3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.604 9.802 3.827 1.00 0.00 H new ATOM 0 HG CYS A 46 7.497 9.255 2.378 1.00 0.00 H new ATOM 683 N GLY A 47 7.517 9.138 5.859 1.00 0.00 N ATOM 684 CA GLY A 47 6.363 8.397 6.334 1.00 0.00 C ATOM 685 C GLY A 47 5.088 8.783 5.611 1.00 0.00 C ATOM 686 O GLY A 47 4.094 9.148 6.240 1.00 0.00 O ATOM 0 H GLY A 47 8.315 8.562 5.590 1.00 0.00 H new ATOM 0 HA2 GLY A 47 6.542 7.330 6.204 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.238 8.571 7.403 1.00 0.00 H new ATOM 690 N LYS A 48 5.115 8.705 4.285 1.00 0.00 N ATOM 691 CA LYS A 48 3.953 9.049 3.474 1.00 0.00 C ATOM 692 C LYS A 48 3.186 7.796 3.063 1.00 0.00 C ATOM 693 O LYS A 48 3.704 6.950 2.334 1.00 0.00 O ATOM 694 CB LYS A 48 4.387 9.825 2.228 1.00 0.00 C ATOM 695 CG LYS A 48 4.550 11.316 2.467 1.00 0.00 C ATOM 696 CD LYS A 48 3.273 12.075 2.145 1.00 0.00 C ATOM 697 CE LYS A 48 2.260 11.967 3.275 1.00 0.00 C ATOM 698 NZ LYS A 48 1.330 10.821 3.079 1.00 0.00 N ATOM 0 H LYS A 48 5.930 8.406 3.749 1.00 0.00 H new ATOM 0 HA LYS A 48 3.295 9.676 4.075 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.332 9.418 1.867 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.651 9.670 1.439 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.826 11.491 3.507 1.00 0.00 H new ATOM 0 HG3 LYS A 48 5.366 11.697 1.852 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.508 13.124 1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.837 11.683 1.226 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.785 11.851 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.688 12.892 3.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.197 10.323 3.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 0.412 11.173 2.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.730 10.165 2.378 1.00 0.00 H new ATOM 712 N SER A 49 1.948 7.684 3.535 1.00 0.00 N ATOM 713 CA SER A 49 1.111 6.533 3.218 1.00 0.00 C ATOM 714 C SER A 49 -0.026 6.930 2.281 1.00 0.00 C ATOM 715 O SER A 49 -0.651 7.976 2.453 1.00 0.00 O ATOM 716 CB SER A 49 0.540 5.923 4.500 1.00 0.00 C ATOM 717 OG SER A 49 1.565 5.678 5.448 1.00 0.00 O ATOM 0 H SER A 49 1.503 8.376 4.138 1.00 0.00 H new ATOM 0 HA SER A 49 1.731 5.791 2.715 1.00 0.00 H new ATOM 0 HB2 SER A 49 -0.202 6.597 4.928 1.00 0.00 H new ATOM 0 HB3 SER A 49 0.026 4.991 4.266 1.00 0.00 H new ATOM 0 HG SER A 49 1.175 5.290 6.259 1.00 0.00 H new ATOM 723 N PHE A 50 -0.287 6.087 1.288 1.00 0.00 N ATOM 724 CA PHE A 50 -1.347 6.348 0.321 1.00 0.00 C ATOM 725 C PHE A 50 -2.219 5.112 0.123 1.00 0.00 C ATOM 726 O PHE A 50 -1.714 4.006 -0.064 1.00 0.00 O ATOM 727 CB PHE A 50 -0.749 6.784 -1.018 1.00 0.00 C ATOM 728 CG PHE A 50 0.392 7.752 -0.879 1.00 0.00 C ATOM 729 CD1 PHE A 50 1.690 7.295 -0.720 1.00 0.00 C ATOM 730 CD2 PHE A 50 0.165 9.119 -0.906 1.00 0.00 C ATOM 731 CE1 PHE A 50 2.742 8.183 -0.592 1.00 0.00 C ATOM 732 CE2 PHE A 50 1.213 10.011 -0.779 1.00 0.00 C ATOM 733 CZ PHE A 50 2.502 9.543 -0.620 1.00 0.00 C ATOM 0 H PHE A 50 0.221 5.217 1.131 1.00 0.00 H new ATOM 0 HA PHE A 50 -1.971 7.152 0.711 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -0.403 5.902 -1.557 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.531 7.241 -1.624 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.882 6.233 -0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.842 9.491 -1.028 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.750 7.814 -0.470 1.00 0.00 H new ATOM 0 HE2 PHE A 50 1.024 11.074 -0.804 1.00 0.00 H new ATOM 0 HZ PHE A 50 3.321 10.239 -0.518 1.00 0.00 H new ATOM 743 N ASN A 51 -3.533 5.310 0.165 1.00 0.00 N ATOM 744 CA ASN A 51 -4.477 4.212 -0.008 1.00 0.00 C ATOM 745 C ASN A 51 -4.430 3.675 -1.436 1.00 0.00 C ATOM 746 O ASN A 51 -4.387 2.463 -1.653 1.00 0.00 O ATOM 747 CB ASN A 51 -5.896 4.674 0.328 1.00 0.00 C ATOM 748 CG ASN A 51 -5.934 5.595 1.532 1.00 0.00 C ATOM 749 OD1 ASN A 51 -5.662 5.177 2.657 1.00 0.00 O ATOM 750 ND2 ASN A 51 -6.272 6.858 1.299 1.00 0.00 N ATOM 0 H ASN A 51 -3.968 6.220 0.317 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.192 3.410 0.673 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -6.321 5.189 -0.534 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -6.523 3.803 0.520 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.314 7.525 2.069 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -6.490 7.161 0.350 1.00 0.00 H new ATOM 757 N PHE A 52 -4.438 4.584 -2.405 1.00 0.00 N ATOM 758 CA PHE A 52 -4.396 4.202 -3.811 1.00 0.00 C ATOM 759 C PHE A 52 -2.982 3.808 -4.227 1.00 0.00 C ATOM 760 O PHE A 52 -2.055 4.616 -4.163 1.00 0.00 O ATOM 761 CB PHE A 52 -4.896 5.352 -4.689 1.00 0.00 C ATOM 762 CG PHE A 52 -6.382 5.555 -4.621 1.00 0.00 C ATOM 763 CD1 PHE A 52 -6.949 6.281 -3.586 1.00 0.00 C ATOM 764 CD2 PHE A 52 -7.213 5.021 -5.593 1.00 0.00 C ATOM 765 CE1 PHE A 52 -8.317 6.469 -3.521 1.00 0.00 C ATOM 766 CE2 PHE A 52 -8.581 5.206 -5.534 1.00 0.00 C ATOM 767 CZ PHE A 52 -9.134 5.932 -4.497 1.00 0.00 C ATOM 0 H PHE A 52 -4.473 5.590 -2.242 1.00 0.00 H new ATOM 0 HA PHE A 52 -5.049 3.340 -3.946 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -4.397 6.273 -4.387 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -4.610 5.160 -5.723 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -6.315 6.705 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -6.786 4.453 -6.407 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -8.747 7.035 -2.708 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -9.217 4.784 -6.298 1.00 0.00 H new ATOM 0 HZ PHE A 52 -10.203 6.079 -4.449 1.00 0.00 H new ATOM 777 N LYS A 53 -2.823 2.559 -4.652 1.00 0.00 N ATOM 778 CA LYS A 53 -1.523 2.055 -5.079 1.00 0.00 C ATOM 779 C LYS A 53 -0.876 3.002 -6.085 1.00 0.00 C ATOM 780 O LYS A 53 0.271 3.415 -5.916 1.00 0.00 O ATOM 781 CB LYS A 53 -1.670 0.662 -5.694 1.00 0.00 C ATOM 782 CG LYS A 53 -2.177 -0.384 -4.717 1.00 0.00 C ATOM 783 CD LYS A 53 -2.123 -1.780 -5.316 1.00 0.00 C ATOM 784 CE LYS A 53 -3.268 -2.014 -6.289 1.00 0.00 C ATOM 785 NZ LYS A 53 -2.997 -3.160 -7.200 1.00 0.00 N ATOM 0 H LYS A 53 -3.579 1.877 -4.710 1.00 0.00 H new ATOM 0 HA LYS A 53 -0.880 1.991 -4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -2.354 0.718 -6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.704 0.343 -6.086 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -1.577 -0.354 -3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.202 -0.149 -4.431 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.172 -1.920 -5.831 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.165 -2.521 -4.518 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -4.185 -2.203 -5.731 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.433 -1.112 -6.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.801 -3.287 -7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -2.136 -2.969 -7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -2.865 -4.026 -6.639 1.00 0.00 H new ATOM 799 N LYS A 54 -1.620 3.343 -7.132 1.00 0.00 N ATOM 800 CA LYS A 54 -1.122 4.243 -8.165 1.00 0.00 C ATOM 801 C LYS A 54 -0.487 5.484 -7.545 1.00 0.00 C ATOM 802 O LYS A 54 0.635 5.858 -7.890 1.00 0.00 O ATOM 803 CB LYS A 54 -2.258 4.654 -9.104 1.00 0.00 C ATOM 804 CG LYS A 54 -3.410 5.348 -8.399 1.00 0.00 C ATOM 805 CD LYS A 54 -4.570 5.604 -9.345 1.00 0.00 C ATOM 806 CE LYS A 54 -4.389 6.907 -10.109 1.00 0.00 C ATOM 807 NZ LYS A 54 -3.651 6.703 -11.387 1.00 0.00 N ATOM 0 H LYS A 54 -2.571 3.009 -7.287 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.360 3.713 -8.737 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.861 5.317 -9.872 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.636 3.767 -9.613 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.749 4.735 -7.564 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.065 6.294 -7.981 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.656 4.777 -10.050 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.501 5.639 -8.780 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -5.365 7.343 -10.319 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.848 7.620 -9.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.843 7.356 -11.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.307 5.723 -11.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.287 6.888 -12.189 1.00 0.00 H new ATOM 821 N HIS A 55 -1.210 6.117 -6.627 1.00 0.00 N ATOM 822 CA HIS A 55 -0.716 7.315 -5.958 1.00 0.00 C ATOM 823 C HIS A 55 0.681 7.083 -5.390 1.00 0.00 C ATOM 824 O HIS A 55 1.612 7.839 -5.674 1.00 0.00 O ATOM 825 CB HIS A 55 -1.671 7.731 -4.839 1.00 0.00 C ATOM 826 CG HIS A 55 -2.759 8.655 -5.293 1.00 0.00 C ATOM 827 ND1 HIS A 55 -3.415 9.520 -4.443 1.00 0.00 N ATOM 828 CD2 HIS A 55 -3.305 8.847 -6.516 1.00 0.00 C ATOM 829 CE1 HIS A 55 -4.318 10.203 -5.124 1.00 0.00 C ATOM 830 NE2 HIS A 55 -4.271 9.814 -6.385 1.00 0.00 N ATOM 0 H HIS A 55 -2.140 5.821 -6.329 1.00 0.00 H new ATOM 0 HA HIS A 55 -0.661 8.116 -6.695 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -2.121 6.838 -4.406 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -1.100 8.216 -4.047 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.032 8.335 -7.427 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -4.982 10.952 -4.718 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -4.857 10.173 -7.139 1.00 0.00 H new ATOM 838 N LEU A 56 0.821 6.035 -4.586 1.00 0.00 N ATOM 839 CA LEU A 56 2.104 5.703 -3.977 1.00 0.00 C ATOM 840 C LEU A 56 3.210 5.661 -5.027 1.00 0.00 C ATOM 841 O LEU A 56 4.274 6.254 -4.848 1.00 0.00 O ATOM 842 CB LEU A 56 2.017 4.356 -3.258 1.00 0.00 C ATOM 843 CG LEU A 56 3.350 3.684 -2.926 1.00 0.00 C ATOM 844 CD1 LEU A 56 4.103 4.484 -1.875 1.00 0.00 C ATOM 845 CD2 LEU A 56 3.124 2.256 -2.452 1.00 0.00 C ATOM 0 H LEU A 56 0.061 5.400 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 56 2.346 6.480 -3.252 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.463 4.498 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 56 1.433 3.674 -3.876 1.00 0.00 H new ATOM 0 HG LEU A 56 3.955 3.653 -3.832 1.00 0.00 H new ATOM 0 HD11 LEU A 56 5.049 3.991 -1.651 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.297 5.488 -2.252 1.00 0.00 H new ATOM 0 HD13 LEU A 56 3.503 4.547 -0.967 1.00 0.00 H new ATOM 0 HD21 LEU A 56 4.083 1.793 -2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 56 2.500 2.264 -1.559 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.627 1.686 -3.237 1.00 0.00 H new ATOM 857 N LYS A 57 2.951 4.958 -6.124 1.00 0.00 N ATOM 858 CA LYS A 57 3.922 4.841 -7.206 1.00 0.00 C ATOM 859 C LYS A 57 4.553 6.194 -7.519 1.00 0.00 C ATOM 860 O LYS A 57 5.773 6.308 -7.634 1.00 0.00 O ATOM 861 CB LYS A 57 3.253 4.275 -8.460 1.00 0.00 C ATOM 862 CG LYS A 57 4.200 4.125 -9.639 1.00 0.00 C ATOM 863 CD LYS A 57 5.234 3.040 -9.389 1.00 0.00 C ATOM 864 CE LYS A 57 5.700 2.404 -10.690 1.00 0.00 C ATOM 865 NZ LYS A 57 6.848 3.140 -11.288 1.00 0.00 N ATOM 0 H LYS A 57 2.076 4.460 -6.288 1.00 0.00 H new ATOM 0 HA LYS A 57 4.709 4.159 -6.883 1.00 0.00 H new ATOM 0 HB2 LYS A 57 2.822 3.302 -8.224 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.428 4.927 -8.748 1.00 0.00 H new ATOM 0 HG2 LYS A 57 3.630 3.886 -10.537 1.00 0.00 H new ATOM 0 HG3 LYS A 57 4.704 5.073 -9.825 1.00 0.00 H new ATOM 0 HD2 LYS A 57 6.089 3.465 -8.864 1.00 0.00 H new ATOM 0 HD3 LYS A 57 4.810 2.274 -8.740 1.00 0.00 H new ATOM 0 HE2 LYS A 57 5.989 1.369 -10.505 1.00 0.00 H new ATOM 0 HE3 LYS A 57 4.873 2.382 -11.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.135 2.675 -12.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 6.565 4.121 -11.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 7.646 3.139 -10.621 1.00 0.00 H new ATOM 879 N GLU A 58 3.714 7.216 -7.656 1.00 0.00 N ATOM 880 CA GLU A 58 4.191 8.560 -7.956 1.00 0.00 C ATOM 881 C GLU A 58 5.027 9.111 -6.804 1.00 0.00 C ATOM 882 O GLU A 58 6.187 9.482 -6.985 1.00 0.00 O ATOM 883 CB GLU A 58 3.011 9.494 -8.236 1.00 0.00 C ATOM 884 CG GLU A 58 2.066 8.975 -9.306 1.00 0.00 C ATOM 885 CD GLU A 58 1.263 10.083 -9.961 1.00 0.00 C ATOM 886 OE1 GLU A 58 1.752 10.663 -10.953 1.00 0.00 O ATOM 887 OE2 GLU A 58 0.146 10.369 -9.482 1.00 0.00 O ATOM 0 H GLU A 58 2.701 7.138 -7.564 1.00 0.00 H new ATOM 0 HA GLU A 58 4.820 8.504 -8.845 1.00 0.00 H new ATOM 0 HB2 GLU A 58 2.452 9.647 -7.313 1.00 0.00 H new ATOM 0 HB3 GLU A 58 3.394 10.468 -8.542 1.00 0.00 H new ATOM 0 HG2 GLU A 58 2.640 8.448 -10.068 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.384 8.250 -8.862 1.00 0.00 H new ATOM 894 N HIS A 59 4.429 9.161 -5.618 1.00 0.00 N ATOM 895 CA HIS A 59 5.117 9.665 -4.435 1.00 0.00 C ATOM 896 C HIS A 59 6.593 9.277 -4.458 1.00 0.00 C ATOM 897 O HIS A 59 7.441 9.992 -3.925 1.00 0.00 O ATOM 898 CB HIS A 59 4.456 9.128 -3.165 1.00 0.00 C ATOM 899 CG HIS A 59 5.313 9.254 -1.944 1.00 0.00 C ATOM 900 ND1 HIS A 59 5.488 10.443 -1.267 1.00 0.00 N ATOM 901 CD2 HIS A 59 6.046 8.332 -1.277 1.00 0.00 C ATOM 902 CE1 HIS A 59 6.292 10.246 -0.237 1.00 0.00 C ATOM 903 NE2 HIS A 59 6.644 8.973 -0.221 1.00 0.00 N ATOM 0 H HIS A 59 3.469 8.859 -5.451 1.00 0.00 H new ATOM 0 HA HIS A 59 5.045 10.753 -4.440 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.520 9.662 -2.999 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.202 8.079 -3.314 1.00 0.00 H new ATOM 0 HD2 HIS A 59 6.142 7.286 -1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.608 10.998 0.471 1.00 0.00 H new ATOM 0 HE2 HIS A 59 7.260 8.537 0.465 1.00 0.00 H new ATOM 911 N MET A 60 6.890 8.139 -5.077 1.00 0.00 N ATOM 912 CA MET A 60 8.263 7.656 -5.169 1.00 0.00 C ATOM 913 C MET A 60 9.132 8.635 -5.953 1.00 0.00 C ATOM 914 O MET A 60 10.177 9.077 -5.472 1.00 0.00 O ATOM 915 CB MET A 60 8.299 6.279 -5.835 1.00 0.00 C ATOM 916 CG MET A 60 7.621 5.192 -5.018 1.00 0.00 C ATOM 917 SD MET A 60 8.761 4.347 -3.905 1.00 0.00 S ATOM 918 CE MET A 60 8.678 5.410 -2.465 1.00 0.00 C ATOM 0 H MET A 60 6.199 7.535 -5.522 1.00 0.00 H new ATOM 0 HA MET A 60 8.661 7.573 -4.158 1.00 0.00 H new ATOM 0 HB2 MET A 60 7.817 6.343 -6.810 1.00 0.00 H new ATOM 0 HB3 MET A 60 9.337 5.996 -6.011 1.00 0.00 H new ATOM 0 HG2 MET A 60 6.811 5.632 -4.437 1.00 0.00 H new ATOM 0 HG3 MET A 60 7.171 4.464 -5.692 1.00 0.00 H new ATOM 0 HE1 MET A 60 9.658 5.850 -2.281 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.951 6.203 -2.640 1.00 0.00 H new ATOM 0 HE3 MET A 60 8.375 4.824 -1.597 1.00 0.00 H new ATOM 928 N LYS A 61 8.695 8.971 -7.162 1.00 0.00 N ATOM 929 CA LYS A 61 9.432 9.899 -8.012 1.00 0.00 C ATOM 930 C LYS A 61 9.775 11.177 -7.254 1.00 0.00 C ATOM 931 O LYS A 61 10.865 11.729 -7.408 1.00 0.00 O ATOM 932 CB LYS A 61 8.615 10.237 -9.261 1.00 0.00 C ATOM 933 CG LYS A 61 7.612 11.358 -9.046 1.00 0.00 C ATOM 934 CD LYS A 61 6.734 11.562 -10.269 1.00 0.00 C ATOM 935 CE LYS A 61 5.510 10.660 -10.233 1.00 0.00 C ATOM 936 NZ LYS A 61 5.730 9.396 -10.989 1.00 0.00 N ATOM 0 H LYS A 61 7.834 8.614 -7.576 1.00 0.00 H new ATOM 0 HA LYS A 61 10.362 9.416 -8.313 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.295 10.518 -10.065 1.00 0.00 H new ATOM 0 HB3 LYS A 61 8.084 9.344 -9.591 1.00 0.00 H new ATOM 0 HG2 LYS A 61 6.987 11.128 -8.183 1.00 0.00 H new ATOM 0 HG3 LYS A 61 8.142 12.283 -8.819 1.00 0.00 H new ATOM 0 HD2 LYS A 61 6.418 12.604 -10.322 1.00 0.00 H new ATOM 0 HD3 LYS A 61 7.311 11.358 -11.171 1.00 0.00 H new ATOM 0 HE2 LYS A 61 5.262 10.426 -9.198 1.00 0.00 H new ATOM 0 HE3 LYS A 61 4.655 11.190 -10.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.816 9.026 -11.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.345 9.583 -11.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 6.183 8.695 -10.369 1.00 0.00 H new ATOM 950 N LEU A 62 8.838 11.642 -6.434 1.00 0.00 N ATOM 951 CA LEU A 62 9.042 12.855 -5.650 1.00 0.00 C ATOM 952 C LEU A 62 10.316 12.758 -4.817 1.00 0.00 C ATOM 953 O LEU A 62 11.009 13.753 -4.604 1.00 0.00 O ATOM 954 CB LEU A 62 7.840 13.104 -4.737 1.00 0.00 C ATOM 955 CG LEU A 62 6.595 13.684 -5.409 1.00 0.00 C ATOM 956 CD1 LEU A 62 5.376 13.507 -4.518 1.00 0.00 C ATOM 957 CD2 LEU A 62 6.806 15.153 -5.743 1.00 0.00 C ATOM 0 H LEU A 62 7.930 11.198 -6.295 1.00 0.00 H new ATOM 0 HA LEU A 62 9.145 13.691 -6.341 1.00 0.00 H new ATOM 0 HB2 LEU A 62 7.567 12.161 -4.264 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.148 13.782 -3.941 1.00 0.00 H new ATOM 0 HG LEU A 62 6.421 13.142 -6.339 1.00 0.00 H new ATOM 0 HD11 LEU A 62 4.500 13.926 -5.013 1.00 0.00 H new ATOM 0 HD12 LEU A 62 5.214 12.446 -4.330 1.00 0.00 H new ATOM 0 HD13 LEU A 62 5.539 14.022 -3.572 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.910 15.550 -6.221 1.00 0.00 H new ATOM 0 HD22 LEU A 62 7.006 15.709 -4.827 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.654 15.254 -6.421 1.00 0.00 H new ATOM 969 N HIS A 63 10.620 11.551 -4.349 1.00 0.00 N ATOM 970 CA HIS A 63 11.813 11.323 -3.541 1.00 0.00 C ATOM 971 C HIS A 63 13.074 11.419 -4.395 1.00 0.00 C ATOM 972 O HIS A 63 14.085 11.975 -3.966 1.00 0.00 O ATOM 973 CB HIS A 63 11.744 9.953 -2.867 1.00 0.00 C ATOM 974 CG HIS A 63 11.060 9.975 -1.534 1.00 0.00 C ATOM 975 ND1 HIS A 63 11.705 10.311 -0.363 1.00 0.00 N ATOM 976 CD2 HIS A 63 9.779 9.702 -1.192 1.00 0.00 C ATOM 977 CE1 HIS A 63 10.851 10.242 0.643 1.00 0.00 C ATOM 978 NE2 HIS A 63 9.675 9.875 0.166 1.00 0.00 N ATOM 0 H HIS A 63 10.057 10.717 -4.515 1.00 0.00 H new ATOM 0 HA HIS A 63 11.855 12.096 -2.773 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.219 9.260 -3.524 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.756 9.568 -2.741 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.987 9.404 -1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 63 11.076 10.450 1.679 1.00 0.00 H new ATOM 0 HE2 HIS A 63 8.827 9.742 0.717 1.00 0.00 H new