USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=14 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 80:sc= -2.06 USER MOD Set 1.2: A 46 CYS SG : rot 141:sc= -0.0307 USER MOD Set 1.3: A 59 HIS : no HD1:sc= -0.0073 K(o=-4.4,f=-5.2) USER MOD Set 1.4: A 63 HIS : no HE2:sc= -2.31! X(o=-4.4!,f=-3.9) USER MOD Set 2.1: A 20 SER OG : rot 91:sc= 0.514 USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= 0.626 F(o=-2.6,f=1.1) USER MOD Set 3.1: A 10 CYS SG : rot -90:sc= 0.448 USER MOD Set 3.2: A 15 CYS SG : rot -169:sc= -1.86 USER MOD Set 3.3: A 28 HIS : no HD1:sc= -0.846 K(o=-2.2,f=-4) USER MOD Set 3.4: A 33 HIS : no HD1:sc= 0.0919 K(o=-2.2,f=-3.9) USER MOD Single : A 8 MET CE :methyl -169:sc= 0 (180deg=-0.158) USER MOD Single : A 23 GLN : amide:sc= -1.34 X(o=-1.3,f=-1.5) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.0766 K(o=-0.077,f=-1.2) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -1.46 F(o=-3.9!,f=-1.5) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.378 K(o=-0.38,f=-2) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 HIS : no HD1:sc= -0.418 X(o=-0.42,f=-0.085) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 MET CE :methyl 179:sc= -1.52 (180deg=-1.53) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -29.044 -3.896 1.716 1.00 0.00 N ATOM 60 CA GLY A 7 -28.019 -3.011 1.196 1.00 0.00 C ATOM 61 C GLY A 7 -28.323 -2.536 -0.211 1.00 0.00 C ATOM 62 O GLY A 7 -29.235 -3.045 -0.862 1.00 0.00 O ATOM 0 HA2 GLY A 7 -27.920 -2.148 1.854 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -27.059 -3.528 1.202 1.00 0.00 H new ATOM 66 N MET A 8 -27.558 -1.556 -0.682 1.00 0.00 N ATOM 67 CA MET A 8 -27.751 -1.012 -2.021 1.00 0.00 C ATOM 68 C MET A 8 -26.470 -1.121 -2.842 1.00 0.00 C ATOM 69 O MET A 8 -25.388 -0.734 -2.402 1.00 0.00 O ATOM 70 CB MET A 8 -28.198 0.449 -1.942 1.00 0.00 C ATOM 71 CG MET A 8 -29.638 0.621 -1.489 1.00 0.00 C ATOM 72 SD MET A 8 -30.193 2.335 -1.571 1.00 0.00 S ATOM 73 CE MET A 8 -29.227 3.067 -0.253 1.00 0.00 C ATOM 0 H MET A 8 -26.799 -1.123 -0.156 1.00 0.00 H new ATOM 0 HA MET A 8 -28.528 -1.595 -2.515 1.00 0.00 H new ATOM 0 HB2 MET A 8 -27.543 0.984 -1.254 1.00 0.00 H new ATOM 0 HB3 MET A 8 -28.077 0.911 -2.922 1.00 0.00 H new ATOM 0 HG2 MET A 8 -30.286 0.003 -2.110 1.00 0.00 H new ATOM 0 HG3 MET A 8 -29.738 0.259 -0.466 1.00 0.00 H new ATOM 0 HE1 MET A 8 -29.595 4.072 -0.047 1.00 0.00 H new ATOM 0 HE2 MET A 8 -29.316 2.457 0.646 1.00 0.00 H new ATOM 0 HE3 MET A 8 -28.181 3.118 -0.554 1.00 0.00 H new ATOM 83 N PRO A 9 -26.593 -1.660 -4.064 1.00 0.00 N ATOM 84 CA PRO A 9 -25.455 -1.832 -4.972 1.00 0.00 C ATOM 85 C PRO A 9 -24.933 -0.502 -5.504 1.00 0.00 C ATOM 86 O PRO A 9 -25.640 0.506 -5.487 1.00 0.00 O ATOM 87 CB PRO A 9 -26.035 -2.673 -6.111 1.00 0.00 C ATOM 88 CG PRO A 9 -27.495 -2.380 -6.095 1.00 0.00 C ATOM 89 CD PRO A 9 -27.853 -2.143 -4.654 1.00 0.00 C ATOM 0 HA PRO A 9 -24.602 -2.294 -4.475 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -25.588 -2.404 -7.068 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -25.843 -3.735 -5.956 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -27.724 -1.505 -6.703 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -28.065 -3.213 -6.507 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -28.651 -1.408 -4.554 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -28.199 -3.057 -4.170 1.00 0.00 H new ATOM 97 N CYS A 10 -23.691 -0.506 -5.976 1.00 0.00 N ATOM 98 CA CYS A 10 -23.072 0.700 -6.514 1.00 0.00 C ATOM 99 C CYS A 10 -23.618 1.018 -7.903 1.00 0.00 C ATOM 100 O CYS A 10 -23.660 0.152 -8.778 1.00 0.00 O ATOM 101 CB CYS A 10 -21.553 0.535 -6.577 1.00 0.00 C ATOM 102 SG CYS A 10 -20.642 2.100 -6.771 1.00 0.00 S ATOM 0 H CYS A 10 -23.093 -1.332 -5.997 1.00 0.00 H new ATOM 0 HA CYS A 10 -23.313 1.529 -5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -21.214 0.040 -5.667 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -21.304 -0.123 -7.409 1.00 0.00 H new ATOM 0 HG CYS A 10 -20.486 2.358 -8.036 1.00 0.00 H new ATOM 107 N ASP A 11 -24.035 2.264 -8.098 1.00 0.00 N ATOM 108 CA ASP A 11 -24.577 2.698 -9.380 1.00 0.00 C ATOM 109 C ASP A 11 -23.585 2.430 -10.508 1.00 0.00 C ATOM 110 O ASP A 11 -23.967 1.995 -11.595 1.00 0.00 O ATOM 111 CB ASP A 11 -24.925 4.186 -9.334 1.00 0.00 C ATOM 112 CG ASP A 11 -25.946 4.575 -10.385 1.00 0.00 C ATOM 113 OD1 ASP A 11 -27.085 4.067 -10.322 1.00 0.00 O ATOM 114 OD2 ASP A 11 -25.606 5.386 -11.272 1.00 0.00 O ATOM 0 H ASP A 11 -24.008 2.992 -7.384 1.00 0.00 H new ATOM 0 HA ASP A 11 -25.485 2.127 -9.574 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -25.312 4.435 -8.346 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -24.018 4.773 -9.478 1.00 0.00 H new ATOM 119 N PHE A 12 -22.310 2.693 -10.243 1.00 0.00 N ATOM 120 CA PHE A 12 -21.263 2.483 -11.236 1.00 0.00 C ATOM 121 C PHE A 12 -21.257 1.036 -11.721 1.00 0.00 C ATOM 122 O PHE A 12 -21.329 0.091 -10.936 1.00 0.00 O ATOM 123 CB PHE A 12 -19.895 2.842 -10.650 1.00 0.00 C ATOM 124 CG PHE A 12 -18.846 3.101 -11.693 1.00 0.00 C ATOM 125 CD1 PHE A 12 -18.655 4.376 -12.201 1.00 0.00 C ATOM 126 CD2 PHE A 12 -18.051 2.069 -12.166 1.00 0.00 C ATOM 127 CE1 PHE A 12 -17.690 4.618 -13.160 1.00 0.00 C ATOM 128 CE2 PHE A 12 -17.084 2.306 -13.125 1.00 0.00 C ATOM 129 CZ PHE A 12 -16.905 3.581 -13.624 1.00 0.00 C ATOM 0 H PHE A 12 -21.977 3.052 -9.348 1.00 0.00 H new ATOM 0 HA PHE A 12 -21.468 3.133 -12.087 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -19.998 3.727 -10.022 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -19.561 2.030 -10.004 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -19.268 5.190 -11.843 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -18.188 1.069 -11.781 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -17.550 5.617 -13.546 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -16.469 1.494 -13.484 1.00 0.00 H new ATOM 0 HZ PHE A 12 -16.152 3.767 -14.376 1.00 0.00 H new ATOM 139 N PRO A 13 -21.169 0.858 -13.048 1.00 0.00 N ATOM 140 CA PRO A 13 -21.152 -0.469 -13.669 1.00 0.00 C ATOM 141 C PRO A 13 -19.859 -1.226 -13.384 1.00 0.00 C ATOM 142 O PRO A 13 -18.804 -0.622 -13.196 1.00 0.00 O ATOM 143 CB PRO A 13 -21.274 -0.163 -15.164 1.00 0.00 C ATOM 144 CG PRO A 13 -20.729 1.215 -15.314 1.00 0.00 C ATOM 145 CD PRO A 13 -21.080 1.939 -14.044 1.00 0.00 C ATOM 0 HA PRO A 13 -21.946 -1.109 -13.285 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -20.710 -0.879 -15.762 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -22.311 -0.217 -15.496 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -19.650 1.194 -15.466 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -21.163 1.714 -16.181 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -20.318 2.671 -13.775 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -22.022 2.479 -14.137 1.00 0.00 H new ATOM 153 N GLY A 14 -19.949 -2.552 -13.353 1.00 0.00 N ATOM 154 CA GLY A 14 -18.779 -3.369 -13.090 1.00 0.00 C ATOM 155 C GLY A 14 -18.428 -3.422 -11.617 1.00 0.00 C ATOM 156 O GLY A 14 -18.181 -4.496 -11.068 1.00 0.00 O ATOM 0 H GLY A 14 -20.811 -3.075 -13.505 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -18.957 -4.381 -13.455 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -17.931 -2.974 -13.648 1.00 0.00 H new ATOM 160 N CYS A 15 -18.403 -2.259 -10.974 1.00 0.00 N ATOM 161 CA CYS A 15 -18.078 -2.176 -9.555 1.00 0.00 C ATOM 162 C CYS A 15 -18.598 -3.399 -8.805 1.00 0.00 C ATOM 163 O CYS A 15 -17.821 -4.204 -8.294 1.00 0.00 O ATOM 164 CB CYS A 15 -18.669 -0.902 -8.949 1.00 0.00 C ATOM 165 SG CYS A 15 -18.304 -0.683 -7.177 1.00 0.00 S ATOM 0 H CYS A 15 -18.604 -1.361 -11.414 1.00 0.00 H new ATOM 0 HA CYS A 15 -16.993 -2.147 -9.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -18.287 -0.041 -9.497 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -19.750 -0.914 -9.088 1.00 0.00 H new ATOM 0 HG CYS A 15 -19.034 0.281 -6.699 1.00 0.00 H new ATOM 170 N GLY A 16 -19.920 -3.530 -8.743 1.00 0.00 N ATOM 171 CA GLY A 16 -20.522 -4.656 -8.053 1.00 0.00 C ATOM 172 C GLY A 16 -20.320 -4.592 -6.552 1.00 0.00 C ATOM 173 O GLY A 16 -19.979 -5.593 -5.922 1.00 0.00 O ATOM 0 H GLY A 16 -20.584 -2.877 -9.158 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -21.589 -4.684 -8.272 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -20.094 -5.583 -8.435 1.00 0.00 H new ATOM 177 N ARG A 17 -20.530 -3.412 -5.978 1.00 0.00 N ATOM 178 CA ARG A 17 -20.366 -3.221 -4.542 1.00 0.00 C ATOM 179 C ARG A 17 -21.690 -2.832 -3.891 1.00 0.00 C ATOM 180 O ARG A 17 -22.469 -2.064 -4.456 1.00 0.00 O ATOM 181 CB ARG A 17 -19.314 -2.145 -4.266 1.00 0.00 C ATOM 182 CG ARG A 17 -17.884 -2.633 -4.438 1.00 0.00 C ATOM 183 CD ARG A 17 -16.913 -1.814 -3.603 1.00 0.00 C ATOM 184 NE ARG A 17 -15.540 -2.297 -3.730 1.00 0.00 N ATOM 185 CZ ARG A 17 -14.733 -1.961 -4.731 1.00 0.00 C ATOM 186 NH1 ARG A 17 -15.159 -1.146 -5.685 1.00 0.00 N ATOM 187 NH2 ARG A 17 -13.497 -2.442 -4.777 1.00 0.00 N ATOM 0 H ARG A 17 -20.814 -2.574 -6.485 1.00 0.00 H new ATOM 0 HA ARG A 17 -20.032 -4.165 -4.111 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -19.484 -1.302 -4.936 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -19.443 -1.775 -3.249 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -17.819 -3.682 -4.149 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -17.602 -2.574 -5.489 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -16.960 -0.770 -3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -17.215 -1.850 -2.556 1.00 0.00 H new ATOM 0 HE ARG A 17 -15.181 -2.926 -3.012 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -16.108 -0.775 -5.652 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.537 -0.890 -6.452 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.166 -3.070 -4.044 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.878 -2.184 -5.545 1.00 0.00 H new ATOM 201 N ILE A 18 -21.937 -3.368 -2.700 1.00 0.00 N ATOM 202 CA ILE A 18 -23.166 -3.076 -1.972 1.00 0.00 C ATOM 203 C ILE A 18 -22.864 -2.544 -0.576 1.00 0.00 C ATOM 204 O ILE A 18 -21.929 -2.996 0.084 1.00 0.00 O ATOM 205 CB ILE A 18 -24.058 -4.326 -1.852 1.00 0.00 C ATOM 206 CG1 ILE A 18 -24.419 -4.858 -3.240 1.00 0.00 C ATOM 207 CG2 ILE A 18 -25.317 -4.003 -1.059 1.00 0.00 C ATOM 208 CD1 ILE A 18 -25.092 -6.212 -3.212 1.00 0.00 C ATOM 0 H ILE A 18 -21.303 -4.006 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 18 -23.698 -2.313 -2.541 1.00 0.00 H new ATOM 0 HB ILE A 18 -23.504 -5.100 -1.320 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -25.078 -4.144 -3.734 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -23.513 -4.924 -3.842 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -25.938 -4.896 -0.982 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -25.041 -3.666 -0.060 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -25.875 -3.216 -1.566 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -25.319 -6.527 -4.231 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -24.426 -6.940 -2.747 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -26.016 -6.147 -2.638 1.00 0.00 H new ATOM 220 N PHE A 19 -23.664 -1.580 -0.130 1.00 0.00 N ATOM 221 CA PHE A 19 -23.484 -0.986 1.189 1.00 0.00 C ATOM 222 C PHE A 19 -24.828 -0.788 1.885 1.00 0.00 C ATOM 223 O PHE A 19 -25.821 -0.434 1.250 1.00 0.00 O ATOM 224 CB PHE A 19 -22.755 0.354 1.073 1.00 0.00 C ATOM 225 CG PHE A 19 -21.618 0.335 0.091 1.00 0.00 C ATOM 226 CD1 PHE A 19 -21.863 0.291 -1.272 1.00 0.00 C ATOM 227 CD2 PHE A 19 -20.305 0.361 0.532 1.00 0.00 C ATOM 228 CE1 PHE A 19 -20.818 0.273 -2.177 1.00 0.00 C ATOM 229 CE2 PHE A 19 -19.256 0.343 -0.369 1.00 0.00 C ATOM 230 CZ PHE A 19 -19.514 0.300 -1.725 1.00 0.00 C ATOM 0 H PHE A 19 -24.443 -1.194 -0.663 1.00 0.00 H new ATOM 0 HA PHE A 19 -22.882 -1.669 1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -23.469 1.122 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -22.373 0.637 2.054 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -22.881 0.271 -1.631 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -20.098 0.396 1.591 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -21.022 0.238 -3.237 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -18.237 0.363 -0.013 1.00 0.00 H new ATOM 0 HZ PHE A 19 -18.697 0.288 -2.431 1.00 0.00 H new ATOM 240 N SER A 20 -24.850 -1.021 3.193 1.00 0.00 N ATOM 241 CA SER A 20 -26.071 -0.873 3.975 1.00 0.00 C ATOM 242 C SER A 20 -26.482 0.593 4.069 1.00 0.00 C ATOM 243 O SER A 20 -27.578 0.970 3.655 1.00 0.00 O ATOM 244 CB SER A 20 -25.877 -1.451 5.379 1.00 0.00 C ATOM 245 OG SER A 20 -24.798 -0.818 6.045 1.00 0.00 O ATOM 0 H SER A 20 -24.036 -1.313 3.734 1.00 0.00 H new ATOM 0 HA SER A 20 -26.865 -1.423 3.470 1.00 0.00 H new ATOM 0 HB2 SER A 20 -26.792 -1.323 5.958 1.00 0.00 H new ATOM 0 HB3 SER A 20 -25.689 -2.523 5.312 1.00 0.00 H new ATOM 0 HG SER A 20 -25.132 -0.047 6.550 1.00 0.00 H new ATOM 251 N ASN A 21 -25.594 1.416 4.617 1.00 0.00 N ATOM 252 CA ASN A 21 -25.863 2.842 4.767 1.00 0.00 C ATOM 253 C ASN A 21 -25.483 3.603 3.500 1.00 0.00 C ATOM 254 O ASN A 21 -24.549 3.224 2.793 1.00 0.00 O ATOM 255 CB ASN A 21 -25.094 3.405 5.964 1.00 0.00 C ATOM 256 CG ASN A 21 -25.096 2.458 7.148 1.00 0.00 C ATOM 257 OD1 ASN A 21 -24.164 1.512 7.151 1.00 0.00 O flip ATOM 258 ND2 ASN A 21 -25.925 2.576 8.051 1.00 0.00 N flip ATOM 0 H ASN A 21 -24.682 1.120 4.965 1.00 0.00 H new ATOM 0 HA ASN A 21 -26.932 2.969 4.939 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -24.065 3.610 5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -25.536 4.356 6.262 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -26.624 3.318 8.008 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -25.913 1.932 8.842 1.00 0.00 H new ATOM 265 N ARG A 22 -26.213 4.678 3.221 1.00 0.00 N ATOM 266 CA ARG A 22 -25.953 5.492 2.040 1.00 0.00 C ATOM 267 C ARG A 22 -24.641 6.258 2.186 1.00 0.00 C ATOM 268 O ARG A 22 -23.828 6.297 1.263 1.00 0.00 O ATOM 269 CB ARG A 22 -27.104 6.472 1.806 1.00 0.00 C ATOM 270 CG ARG A 22 -27.276 6.872 0.350 1.00 0.00 C ATOM 271 CD ARG A 22 -26.238 7.901 -0.071 1.00 0.00 C ATOM 272 NE ARG A 22 -26.492 8.417 -1.413 1.00 0.00 N ATOM 273 CZ ARG A 22 -27.330 9.416 -1.670 1.00 0.00 C ATOM 274 NH1 ARG A 22 -27.990 10.002 -0.682 1.00 0.00 N ATOM 275 NH2 ARG A 22 -27.507 9.830 -2.918 1.00 0.00 N ATOM 0 H ARG A 22 -26.989 5.005 3.797 1.00 0.00 H new ATOM 0 HA ARG A 22 -25.872 4.826 1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -28.031 6.023 2.163 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -26.934 7.368 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -27.192 5.989 -0.283 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -28.276 7.279 0.199 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -26.237 8.727 0.641 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -25.246 7.450 -0.038 1.00 0.00 H new ATOM 0 HE ARG A 22 -25.999 7.987 -2.196 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -27.856 9.687 0.279 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -28.633 10.769 -0.882 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -27.000 9.381 -3.681 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -28.150 10.597 -3.115 1.00 0.00 H new ATOM 289 N GLN A 23 -24.443 6.866 3.351 1.00 0.00 N ATOM 290 CA GLN A 23 -23.231 7.632 3.617 1.00 0.00 C ATOM 291 C GLN A 23 -22.008 6.935 3.031 1.00 0.00 C ATOM 292 O GLN A 23 -21.218 7.546 2.311 1.00 0.00 O ATOM 293 CB GLN A 23 -23.048 7.831 5.122 1.00 0.00 C ATOM 294 CG GLN A 23 -23.921 8.934 5.701 1.00 0.00 C ATOM 295 CD GLN A 23 -25.401 8.648 5.545 1.00 0.00 C ATOM 296 OE1 GLN A 23 -25.934 7.719 6.152 1.00 0.00 O ATOM 297 NE2 GLN A 23 -26.076 9.448 4.727 1.00 0.00 N ATOM 0 H GLN A 23 -25.106 6.843 4.126 1.00 0.00 H new ATOM 0 HA GLN A 23 -23.335 8.606 3.140 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -23.272 6.895 5.634 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -22.002 8.062 5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -23.688 9.059 6.759 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -23.683 9.877 5.209 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -25.595 10.206 4.243 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -27.075 9.304 4.582 1.00 0.00 H new ATOM 306 N TYR A 24 -21.856 5.654 3.346 1.00 0.00 N ATOM 307 CA TYR A 24 -20.727 4.874 2.854 1.00 0.00 C ATOM 308 C TYR A 24 -20.744 4.792 1.331 1.00 0.00 C ATOM 309 O TYR A 24 -19.776 5.166 0.666 1.00 0.00 O ATOM 310 CB TYR A 24 -20.753 3.466 3.451 1.00 0.00 C ATOM 311 CG TYR A 24 -20.185 3.391 4.851 1.00 0.00 C ATOM 312 CD1 TYR A 24 -18.984 4.012 5.168 1.00 0.00 C ATOM 313 CD2 TYR A 24 -20.850 2.699 5.855 1.00 0.00 C ATOM 314 CE1 TYR A 24 -18.461 3.946 6.445 1.00 0.00 C ATOM 315 CE2 TYR A 24 -20.335 2.629 7.136 1.00 0.00 C ATOM 316 CZ TYR A 24 -19.140 3.254 7.425 1.00 0.00 C ATOM 317 OH TYR A 24 -18.624 3.185 8.699 1.00 0.00 O ATOM 0 H TYR A 24 -22.501 5.133 3.940 1.00 0.00 H new ATOM 0 HA TYR A 24 -19.810 5.376 3.163 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -21.782 3.106 3.465 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -20.189 2.795 2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -18.450 4.556 4.403 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -21.785 2.207 5.631 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -17.525 4.434 6.674 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -20.865 2.088 7.906 1.00 0.00 H new ATOM 0 HH TYR A 24 -19.226 2.661 9.268 1.00 0.00 H new ATOM 327 N LEU A 25 -21.851 4.302 0.783 1.00 0.00 N ATOM 328 CA LEU A 25 -21.996 4.172 -0.662 1.00 0.00 C ATOM 329 C LEU A 25 -21.479 5.416 -1.376 1.00 0.00 C ATOM 330 O LEU A 25 -20.622 5.329 -2.255 1.00 0.00 O ATOM 331 CB LEU A 25 -23.462 3.932 -1.027 1.00 0.00 C ATOM 332 CG LEU A 25 -23.808 4.028 -2.514 1.00 0.00 C ATOM 333 CD1 LEU A 25 -23.096 2.937 -3.298 1.00 0.00 C ATOM 334 CD2 LEU A 25 -25.313 3.939 -2.718 1.00 0.00 C ATOM 0 H LEU A 25 -22.661 3.988 1.318 1.00 0.00 H new ATOM 0 HA LEU A 25 -21.402 3.317 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -23.747 2.942 -0.671 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -24.073 4.653 -0.485 1.00 0.00 H new ATOM 0 HG LEU A 25 -23.468 4.995 -2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -23.354 3.020 -4.354 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -22.018 3.047 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -23.405 1.960 -2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -25.541 4.009 -3.782 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -25.677 2.987 -2.331 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -25.801 4.757 -2.188 1.00 0.00 H new ATOM 346 N ASN A 26 -22.005 6.575 -0.991 1.00 0.00 N ATOM 347 CA ASN A 26 -21.595 7.838 -1.593 1.00 0.00 C ATOM 348 C ASN A 26 -20.104 8.082 -1.383 1.00 0.00 C ATOM 349 O ASN A 26 -19.374 8.386 -2.327 1.00 0.00 O ATOM 350 CB ASN A 26 -22.401 8.995 -1.000 1.00 0.00 C ATOM 351 CG ASN A 26 -22.447 10.199 -1.921 1.00 0.00 C ATOM 352 OD1 ASN A 26 -22.492 10.059 -3.143 1.00 0.00 O ATOM 353 ND2 ASN A 26 -22.437 11.392 -1.336 1.00 0.00 N ATOM 0 H ASN A 26 -22.716 6.665 -0.265 1.00 0.00 H new ATOM 0 HA ASN A 26 -21.788 7.781 -2.664 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -23.417 8.659 -0.795 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -21.963 9.288 -0.046 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -22.467 12.239 -1.904 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -22.399 11.461 -0.319 1.00 0.00 H new ATOM 360 N HIS A 27 -19.657 7.948 -0.138 1.00 0.00 N ATOM 361 CA HIS A 27 -18.252 8.152 0.196 1.00 0.00 C ATOM 362 C HIS A 27 -17.352 7.296 -0.689 1.00 0.00 C ATOM 363 O HIS A 27 -16.265 7.720 -1.082 1.00 0.00 O ATOM 364 CB HIS A 27 -18.003 7.821 1.668 1.00 0.00 C ATOM 365 CG HIS A 27 -16.552 7.687 2.015 1.00 0.00 C ATOM 366 ND1 HIS A 27 -15.628 6.781 1.619 1.00 0.00 N flip ATOM 367 CD2 HIS A 27 -15.899 8.551 2.868 1.00 0.00 C flip ATOM 368 CE1 HIS A 27 -14.445 7.111 2.233 1.00 0.00 C flip ATOM 369 NE2 HIS A 27 -14.635 8.183 2.981 1.00 0.00 N flip ATOM 0 H HIS A 27 -20.247 7.699 0.656 1.00 0.00 H new ATOM 0 HA HIS A 27 -18.012 9.201 0.021 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -18.446 8.601 2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -18.514 6.890 1.914 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -16.350 9.397 3.366 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.511 6.580 2.122 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -13.927 8.648 3.549 1.00 0.00 H new ATOM 377 N HIS A 28 -17.812 6.088 -1.000 1.00 0.00 N ATOM 378 CA HIS A 28 -17.049 5.171 -1.839 1.00 0.00 C ATOM 379 C HIS A 28 -16.964 5.689 -3.272 1.00 0.00 C ATOM 380 O HIS A 28 -15.895 5.687 -3.882 1.00 0.00 O ATOM 381 CB HIS A 28 -17.686 3.781 -1.824 1.00 0.00 C ATOM 382 CG HIS A 28 -17.445 2.998 -3.077 1.00 0.00 C ATOM 383 ND1 HIS A 28 -16.244 2.385 -3.363 1.00 0.00 N ATOM 384 CD2 HIS A 28 -18.261 2.729 -4.123 1.00 0.00 C ATOM 385 CE1 HIS A 28 -16.330 1.774 -4.531 1.00 0.00 C ATOM 386 NE2 HIS A 28 -17.545 1.966 -5.013 1.00 0.00 N ATOM 0 H HIS A 28 -18.710 5.722 -0.683 1.00 0.00 H new ATOM 0 HA HIS A 28 -16.039 5.103 -1.435 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -17.295 3.221 -0.975 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -18.760 3.884 -1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -19.285 3.054 -4.237 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -15.541 1.213 -5.010 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -17.894 1.606 -5.901 1.00 0.00 H new ATOM 394 N LYS A 29 -18.099 6.131 -3.804 1.00 0.00 N ATOM 395 CA LYS A 29 -18.154 6.653 -5.164 1.00 0.00 C ATOM 396 C LYS A 29 -17.341 7.937 -5.288 1.00 0.00 C ATOM 397 O LYS A 29 -16.663 8.161 -6.291 1.00 0.00 O ATOM 398 CB LYS A 29 -19.605 6.914 -5.574 1.00 0.00 C ATOM 399 CG LYS A 29 -20.501 5.693 -5.452 1.00 0.00 C ATOM 400 CD LYS A 29 -21.944 6.084 -5.181 1.00 0.00 C ATOM 401 CE LYS A 29 -22.697 6.362 -6.473 1.00 0.00 C ATOM 402 NZ LYS A 29 -23.774 7.372 -6.281 1.00 0.00 N ATOM 0 H LYS A 29 -18.993 6.138 -3.313 1.00 0.00 H new ATOM 0 HA LYS A 29 -17.723 5.906 -5.830 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -20.010 7.715 -4.955 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -19.624 7.267 -6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.448 5.109 -6.371 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.139 5.054 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.442 5.284 -4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.969 6.970 -4.546 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.999 6.716 -7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -23.131 5.435 -6.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -24.263 7.534 -7.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -24.455 7.024 -5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.357 8.265 -5.949 1.00 0.00 H new ATOM 416 N LYS A 30 -17.412 8.779 -4.262 1.00 0.00 N ATOM 417 CA LYS A 30 -16.681 10.040 -4.254 1.00 0.00 C ATOM 418 C LYS A 30 -15.193 9.805 -4.016 1.00 0.00 C ATOM 419 O LYS A 30 -14.359 10.646 -4.354 1.00 0.00 O ATOM 420 CB LYS A 30 -17.240 10.971 -3.176 1.00 0.00 C ATOM 421 CG LYS A 30 -16.714 12.393 -3.267 1.00 0.00 C ATOM 422 CD LYS A 30 -16.706 13.072 -1.908 1.00 0.00 C ATOM 423 CE LYS A 30 -16.825 14.583 -2.040 1.00 0.00 C ATOM 424 NZ LYS A 30 -15.601 15.186 -2.637 1.00 0.00 N ATOM 0 H LYS A 30 -17.969 8.610 -3.425 1.00 0.00 H new ATOM 0 HA LYS A 30 -16.805 10.509 -5.230 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -18.327 10.989 -3.252 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -16.996 10.564 -2.195 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -15.704 12.383 -3.676 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -17.331 12.967 -3.958 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -17.531 12.692 -1.305 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -15.785 12.823 -1.381 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -17.689 14.827 -2.659 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -17.003 15.020 -1.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.722 16.216 -2.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.781 14.976 -2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -15.445 14.788 -3.585 1.00 0.00 H new ATOM 438 N TYR A 31 -14.866 8.656 -3.434 1.00 0.00 N ATOM 439 CA TYR A 31 -13.478 8.311 -3.149 1.00 0.00 C ATOM 440 C TYR A 31 -12.911 7.398 -4.232 1.00 0.00 C ATOM 441 O TYR A 31 -12.033 7.796 -4.997 1.00 0.00 O ATOM 442 CB TYR A 31 -13.369 7.630 -1.784 1.00 0.00 C ATOM 443 CG TYR A 31 -13.257 8.601 -0.630 1.00 0.00 C ATOM 444 CD1 TYR A 31 -14.208 9.596 -0.439 1.00 0.00 C ATOM 445 CD2 TYR A 31 -12.201 8.523 0.269 1.00 0.00 C ATOM 446 CE1 TYR A 31 -14.109 10.486 0.613 1.00 0.00 C ATOM 447 CE2 TYR A 31 -12.094 9.408 1.325 1.00 0.00 C ATOM 448 CZ TYR A 31 -13.051 10.387 1.492 1.00 0.00 C ATOM 449 OH TYR A 31 -12.949 11.271 2.543 1.00 0.00 O ATOM 0 H TYR A 31 -15.543 7.948 -3.150 1.00 0.00 H new ATOM 0 HA TYR A 31 -12.897 9.233 -3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -14.244 6.997 -1.632 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -12.498 6.975 -1.783 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -15.039 9.675 -1.125 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -11.450 7.757 0.140 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -14.856 11.255 0.746 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -11.266 9.333 2.015 1.00 0.00 H new ATOM 0 HH TYR A 31 -12.148 11.064 3.068 1.00 0.00 H new ATOM 459 N GLN A 32 -13.421 6.172 -4.290 1.00 0.00 N ATOM 460 CA GLN A 32 -12.966 5.202 -5.278 1.00 0.00 C ATOM 461 C GLN A 32 -13.266 5.685 -6.694 1.00 0.00 C ATOM 462 O GLN A 32 -12.363 5.813 -7.521 1.00 0.00 O ATOM 463 CB GLN A 32 -13.633 3.846 -5.038 1.00 0.00 C ATOM 464 CG GLN A 32 -13.177 3.162 -3.759 1.00 0.00 C ATOM 465 CD GLN A 32 -11.694 2.844 -3.764 1.00 0.00 C ATOM 466 OE1 GLN A 32 -11.039 2.903 -4.805 1.00 0.00 O ATOM 467 NE2 GLN A 32 -11.157 2.506 -2.598 1.00 0.00 N ATOM 0 H GLN A 32 -14.149 5.827 -3.664 1.00 0.00 H new ATOM 0 HA GLN A 32 -11.887 5.092 -5.172 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -14.714 3.983 -5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -13.423 3.192 -5.885 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -13.404 3.803 -2.908 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -13.742 2.240 -3.623 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -11.738 2.470 -1.760 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -10.164 2.282 -2.540 1.00 0.00 H new ATOM 476 N HIS A 33 -14.539 5.951 -6.966 1.00 0.00 N ATOM 477 CA HIS A 33 -14.958 6.421 -8.281 1.00 0.00 C ATOM 478 C HIS A 33 -14.727 7.922 -8.421 1.00 0.00 C ATOM 479 O HIS A 33 -15.299 8.569 -9.299 1.00 0.00 O ATOM 480 CB HIS A 33 -16.434 6.096 -8.517 1.00 0.00 C ATOM 481 CG HIS A 33 -16.725 4.628 -8.554 1.00 0.00 C ATOM 482 ND1 HIS A 33 -16.045 3.746 -9.367 1.00 0.00 N ATOM 483 CD2 HIS A 33 -17.629 3.887 -7.870 1.00 0.00 C ATOM 484 CE1 HIS A 33 -16.519 2.526 -9.183 1.00 0.00 C ATOM 485 NE2 HIS A 33 -17.481 2.585 -8.279 1.00 0.00 N ATOM 0 H HIS A 33 -15.299 5.849 -6.293 1.00 0.00 H new ATOM 0 HA HIS A 33 -14.357 5.907 -9.031 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.030 6.556 -7.729 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -16.750 6.545 -9.459 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -18.335 4.252 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -16.178 1.633 -9.686 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -18.025 1.792 -7.940 1.00 0.00 H new ATOM 579 N PHE A 39 -2.820 6.814 -7.742 1.00 0.00 N ATOM 580 CA PHE A 39 -1.533 6.335 -8.232 1.00 0.00 C ATOM 581 C PHE A 39 -1.190 4.978 -7.624 1.00 0.00 C ATOM 582 O PHE A 39 -1.838 4.527 -6.680 1.00 0.00 O ATOM 583 CB PHE A 39 -0.431 7.345 -7.905 1.00 0.00 C ATOM 584 CG PHE A 39 -0.281 8.424 -8.939 1.00 0.00 C ATOM 585 CD1 PHE A 39 0.529 8.232 -10.047 1.00 0.00 C ATOM 586 CD2 PHE A 39 -0.949 9.630 -8.803 1.00 0.00 C ATOM 587 CE1 PHE A 39 0.669 9.222 -11.001 1.00 0.00 C ATOM 588 CE2 PHE A 39 -0.813 10.624 -9.754 1.00 0.00 C ATOM 589 CZ PHE A 39 -0.002 10.420 -10.854 1.00 0.00 C ATOM 0 HA PHE A 39 -1.604 6.222 -9.314 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -0.645 7.805 -6.940 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.517 6.816 -7.803 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.057 7.298 -10.166 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.583 9.795 -7.944 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.302 9.059 -11.860 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.340 11.559 -9.637 1.00 0.00 H new ATOM 0 HZ PHE A 39 0.107 11.196 -11.597 1.00 0.00 H new ATOM 599 N SER A 40 -0.168 4.331 -8.174 1.00 0.00 N ATOM 600 CA SER A 40 0.259 3.023 -7.690 1.00 0.00 C ATOM 601 C SER A 40 1.767 2.994 -7.463 1.00 0.00 C ATOM 602 O SER A 40 2.531 3.614 -8.203 1.00 0.00 O ATOM 603 CB SER A 40 -0.140 1.933 -8.687 1.00 0.00 C ATOM 604 OG SER A 40 -1.488 1.539 -8.500 1.00 0.00 O ATOM 0 H SER A 40 0.380 4.691 -8.955 1.00 0.00 H new ATOM 0 HA SER A 40 -0.237 2.834 -6.738 1.00 0.00 H new ATOM 0 HB2 SER A 40 -0.003 2.299 -9.705 1.00 0.00 H new ATOM 0 HB3 SER A 40 0.514 1.069 -8.568 1.00 0.00 H new ATOM 0 HG SER A 40 -1.719 0.843 -9.150 1.00 0.00 H new ATOM 610 N CYS A 41 2.190 2.268 -6.433 1.00 0.00 N ATOM 611 CA CYS A 41 3.606 2.156 -6.106 1.00 0.00 C ATOM 612 C CYS A 41 4.313 1.203 -7.066 1.00 0.00 C ATOM 613 O CYS A 41 3.803 0.135 -7.408 1.00 0.00 O ATOM 614 CB CYS A 41 3.781 1.669 -4.666 1.00 0.00 C ATOM 615 SG CYS A 41 5.512 1.362 -4.190 1.00 0.00 S ATOM 0 H CYS A 41 1.571 1.748 -5.810 1.00 0.00 H new ATOM 0 HA CYS A 41 4.055 3.144 -6.206 1.00 0.00 H new ATOM 0 HB2 CYS A 41 3.355 2.410 -3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.210 0.750 -4.533 1.00 0.00 H new ATOM 0 HG CYS A 41 6.089 2.490 -3.899 1.00 0.00 H new ATOM 620 N PRO A 42 5.515 1.597 -7.512 1.00 0.00 N ATOM 621 CA PRO A 42 6.318 0.792 -8.437 1.00 0.00 C ATOM 622 C PRO A 42 6.866 -0.471 -7.782 1.00 0.00 C ATOM 623 O PRO A 42 7.681 -1.182 -8.370 1.00 0.00 O ATOM 624 CB PRO A 42 7.462 1.733 -8.824 1.00 0.00 C ATOM 625 CG PRO A 42 7.578 2.679 -7.679 1.00 0.00 C ATOM 626 CD PRO A 42 6.183 2.857 -7.146 1.00 0.00 C ATOM 0 HA PRO A 42 5.731 0.440 -9.285 1.00 0.00 H new ATOM 0 HB2 PRO A 42 8.391 1.184 -8.980 1.00 0.00 H new ATOM 0 HB3 PRO A 42 7.244 2.260 -9.753 1.00 0.00 H new ATOM 0 HG2 PRO A 42 8.242 2.282 -6.911 1.00 0.00 H new ATOM 0 HG3 PRO A 42 7.997 3.632 -8.001 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.182 3.014 -6.067 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.689 3.719 -7.594 1.00 0.00 H new ATOM 634 N GLU A 43 6.412 -0.745 -6.563 1.00 0.00 N ATOM 635 CA GLU A 43 6.858 -1.923 -5.830 1.00 0.00 C ATOM 636 C GLU A 43 5.704 -2.899 -5.614 1.00 0.00 C ATOM 637 O GLU A 43 4.631 -2.534 -5.133 1.00 0.00 O ATOM 638 CB GLU A 43 7.455 -1.516 -4.481 1.00 0.00 C ATOM 639 CG GLU A 43 8.709 -0.668 -4.602 1.00 0.00 C ATOM 640 CD GLU A 43 9.973 -1.502 -4.674 1.00 0.00 C ATOM 641 OE1 GLU A 43 9.958 -2.645 -4.171 1.00 0.00 O ATOM 642 OE2 GLU A 43 10.977 -1.013 -5.233 1.00 0.00 O ATOM 0 H GLU A 43 5.736 -0.167 -6.063 1.00 0.00 H new ATOM 0 HA GLU A 43 7.625 -2.420 -6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.706 -0.963 -3.914 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.688 -2.415 -3.910 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.638 -0.046 -5.494 1.00 0.00 H new ATOM 0 HG3 GLU A 43 8.771 0.006 -3.748 1.00 0.00 H new ATOM 649 N PRO A 44 5.929 -4.170 -5.978 1.00 0.00 N ATOM 650 CA PRO A 44 4.920 -5.224 -5.835 1.00 0.00 C ATOM 651 C PRO A 44 4.663 -5.585 -4.375 1.00 0.00 C ATOM 652 O PRO A 44 3.515 -5.666 -3.939 1.00 0.00 O ATOM 653 CB PRO A 44 5.540 -6.411 -6.578 1.00 0.00 C ATOM 654 CG PRO A 44 7.009 -6.169 -6.521 1.00 0.00 C ATOM 655 CD PRO A 44 7.184 -4.676 -6.559 1.00 0.00 C ATOM 0 HA PRO A 44 3.951 -4.917 -6.227 1.00 0.00 H new ATOM 0 HB2 PRO A 44 5.276 -7.356 -6.104 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.187 -6.461 -7.608 1.00 0.00 H new ATOM 0 HG2 PRO A 44 7.439 -6.589 -5.612 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.516 -6.643 -7.362 1.00 0.00 H new ATOM 0 HD2 PRO A 44 8.051 -4.358 -5.980 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.330 -4.314 -7.577 1.00 0.00 H new ATOM 663 N ALA A 45 5.739 -5.801 -3.626 1.00 0.00 N ATOM 664 CA ALA A 45 5.629 -6.151 -2.215 1.00 0.00 C ATOM 665 C ALA A 45 4.972 -5.028 -1.420 1.00 0.00 C ATOM 666 O ALA A 45 4.118 -5.274 -0.568 1.00 0.00 O ATOM 667 CB ALA A 45 7.002 -6.473 -1.642 1.00 0.00 C ATOM 0 H ALA A 45 6.696 -5.740 -3.972 1.00 0.00 H new ATOM 0 HA ALA A 45 4.997 -7.035 -2.134 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.905 -6.733 -0.588 1.00 0.00 H new ATOM 0 HB2 ALA A 45 7.434 -7.314 -2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.651 -5.603 -1.743 1.00 0.00 H new ATOM 673 N CYS A 46 5.376 -3.794 -1.704 1.00 0.00 N ATOM 674 CA CYS A 46 4.828 -2.632 -1.015 1.00 0.00 C ATOM 675 C CYS A 46 3.302 -2.652 -1.044 1.00 0.00 C ATOM 676 O CYS A 46 2.650 -2.608 -0.002 1.00 0.00 O ATOM 677 CB CYS A 46 5.344 -1.342 -1.657 1.00 0.00 C ATOM 678 SG CYS A 46 4.799 0.177 -0.813 1.00 0.00 S ATOM 0 H CYS A 46 6.081 -3.573 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 46 5.155 -2.669 0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 46 6.434 -1.366 -1.671 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.013 -1.307 -2.695 1.00 0.00 H new ATOM 0 HG CYS A 46 5.772 1.039 -0.801 1.00 0.00 H new ATOM 683 N GLY A 47 2.739 -2.719 -2.247 1.00 0.00 N ATOM 684 CA GLY A 47 1.295 -2.745 -2.390 1.00 0.00 C ATOM 685 C GLY A 47 0.619 -1.613 -1.642 1.00 0.00 C ATOM 686 O GLY A 47 -0.194 -1.848 -0.747 1.00 0.00 O ATOM 0 H GLY A 47 3.257 -2.756 -3.125 1.00 0.00 H new ATOM 0 HA2 GLY A 47 1.036 -2.684 -3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 47 0.914 -3.698 -2.023 1.00 0.00 H new ATOM 690 N LYS A 48 0.955 -0.380 -2.007 1.00 0.00 N ATOM 691 CA LYS A 48 0.376 0.793 -1.364 1.00 0.00 C ATOM 692 C LYS A 48 0.016 1.857 -2.397 1.00 0.00 C ATOM 693 O LYS A 48 0.881 2.346 -3.124 1.00 0.00 O ATOM 694 CB LYS A 48 1.352 1.373 -0.338 1.00 0.00 C ATOM 695 CG LYS A 48 1.600 0.458 0.849 1.00 0.00 C ATOM 696 CD LYS A 48 2.512 1.110 1.874 1.00 0.00 C ATOM 697 CE LYS A 48 2.823 0.165 3.025 1.00 0.00 C ATOM 698 NZ LYS A 48 3.831 0.740 3.958 1.00 0.00 N ATOM 0 H LYS A 48 1.626 -0.168 -2.745 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.536 0.483 -0.853 1.00 0.00 H new ATOM 0 HB2 LYS A 48 2.302 1.582 -0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.964 2.325 0.023 1.00 0.00 H new ATOM 0 HG2 LYS A 48 0.649 0.202 1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.047 -0.474 0.504 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.441 1.417 1.393 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.040 2.013 2.261 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.906 -0.055 3.572 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.193 -0.781 2.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 4.016 0.066 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.715 0.927 3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.468 1.630 4.356 1.00 0.00 H new ATOM 712 N SER A 49 -1.263 2.212 -2.454 1.00 0.00 N ATOM 713 CA SER A 49 -1.737 3.216 -3.399 1.00 0.00 C ATOM 714 C SER A 49 -2.145 4.495 -2.674 1.00 0.00 C ATOM 715 O SER A 49 -2.315 4.503 -1.455 1.00 0.00 O ATOM 716 CB SER A 49 -2.919 2.673 -4.204 1.00 0.00 C ATOM 717 OG SER A 49 -4.071 2.537 -3.389 1.00 0.00 O ATOM 0 H SER A 49 -1.990 1.819 -1.856 1.00 0.00 H new ATOM 0 HA SER A 49 -0.920 3.451 -4.081 1.00 0.00 H new ATOM 0 HB2 SER A 49 -3.135 3.343 -5.036 1.00 0.00 H new ATOM 0 HB3 SER A 49 -2.657 1.706 -4.633 1.00 0.00 H new ATOM 0 HG SER A 49 -4.813 2.190 -3.927 1.00 0.00 H new ATOM 723 N PHE A 50 -2.300 5.574 -3.433 1.00 0.00 N ATOM 724 CA PHE A 50 -2.688 6.860 -2.864 1.00 0.00 C ATOM 725 C PHE A 50 -3.547 7.652 -3.845 1.00 0.00 C ATOM 726 O PHE A 50 -3.347 7.584 -5.057 1.00 0.00 O ATOM 727 CB PHE A 50 -1.445 7.670 -2.488 1.00 0.00 C ATOM 728 CG PHE A 50 -0.397 6.863 -1.777 1.00 0.00 C ATOM 729 CD1 PHE A 50 -0.444 6.699 -0.402 1.00 0.00 C ATOM 730 CD2 PHE A 50 0.636 6.269 -2.484 1.00 0.00 C ATOM 731 CE1 PHE A 50 0.520 5.958 0.255 1.00 0.00 C ATOM 732 CE2 PHE A 50 1.603 5.526 -1.832 1.00 0.00 C ATOM 733 CZ PHE A 50 1.544 5.370 -0.462 1.00 0.00 C ATOM 0 H PHE A 50 -2.163 5.584 -4.444 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.276 6.670 -1.966 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.012 8.097 -3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.743 8.504 -1.853 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -1.243 7.156 0.163 1.00 0.00 H new ATOM 0 HD2 PHE A 50 0.687 6.388 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 50 0.473 5.839 1.327 1.00 0.00 H new ATOM 0 HE2 PHE A 50 2.404 5.068 -2.394 1.00 0.00 H new ATOM 0 HZ PHE A 50 2.297 4.789 0.049 1.00 0.00 H new ATOM 743 N ASN A 51 -4.504 8.403 -3.311 1.00 0.00 N ATOM 744 CA ASN A 51 -5.396 9.208 -4.138 1.00 0.00 C ATOM 745 C ASN A 51 -4.695 10.474 -4.621 1.00 0.00 C ATOM 746 O ASN A 51 -4.702 10.785 -5.813 1.00 0.00 O ATOM 747 CB ASN A 51 -6.658 9.577 -3.356 1.00 0.00 C ATOM 748 CG ASN A 51 -7.628 8.418 -3.242 1.00 0.00 C ATOM 749 OD1 ASN A 51 -7.393 7.468 -2.495 1.00 0.00 O ATOM 750 ND2 ASN A 51 -8.726 8.490 -3.986 1.00 0.00 N ATOM 0 H ASN A 51 -4.682 8.471 -2.309 1.00 0.00 H new ATOM 0 HA ASN A 51 -5.677 8.615 -5.008 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -6.378 9.912 -2.357 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -7.154 10.415 -3.846 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -9.415 7.739 -3.952 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -8.880 9.297 -4.591 1.00 0.00 H new ATOM 757 N PHE A 52 -4.089 11.201 -3.688 1.00 0.00 N ATOM 758 CA PHE A 52 -3.383 12.433 -4.018 1.00 0.00 C ATOM 759 C PHE A 52 -1.904 12.160 -4.278 1.00 0.00 C ATOM 760 O PHE A 52 -1.146 11.854 -3.358 1.00 0.00 O ATOM 761 CB PHE A 52 -3.534 13.451 -2.886 1.00 0.00 C ATOM 762 CG PHE A 52 -4.928 13.531 -2.333 1.00 0.00 C ATOM 763 CD1 PHE A 52 -6.009 13.740 -3.174 1.00 0.00 C ATOM 764 CD2 PHE A 52 -5.157 13.398 -0.973 1.00 0.00 C ATOM 765 CE1 PHE A 52 -7.294 13.814 -2.669 1.00 0.00 C ATOM 766 CE2 PHE A 52 -6.439 13.470 -0.463 1.00 0.00 C ATOM 767 CZ PHE A 52 -7.509 13.680 -1.311 1.00 0.00 C ATOM 0 H PHE A 52 -4.073 10.958 -2.697 1.00 0.00 H new ATOM 0 HA PHE A 52 -3.824 12.842 -4.927 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -2.847 13.191 -2.081 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -3.240 14.435 -3.251 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -5.846 13.846 -4.236 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -4.324 13.236 -0.304 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -8.128 13.976 -3.335 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -6.605 13.362 0.599 1.00 0.00 H new ATOM 0 HZ PHE A 52 -8.511 13.739 -0.913 1.00 0.00 H new ATOM 777 N LYS A 53 -1.501 12.273 -5.539 1.00 0.00 N ATOM 778 CA LYS A 53 -0.114 12.039 -5.923 1.00 0.00 C ATOM 779 C LYS A 53 0.842 12.554 -4.851 1.00 0.00 C ATOM 780 O LYS A 53 1.838 11.906 -4.529 1.00 0.00 O ATOM 781 CB LYS A 53 0.189 12.720 -7.260 1.00 0.00 C ATOM 782 CG LYS A 53 0.064 14.233 -7.214 1.00 0.00 C ATOM 783 CD LYS A 53 0.281 14.852 -8.584 1.00 0.00 C ATOM 784 CE LYS A 53 0.536 16.349 -8.485 1.00 0.00 C ATOM 785 NZ LYS A 53 1.111 16.898 -9.745 1.00 0.00 N ATOM 0 H LYS A 53 -2.116 12.525 -6.313 1.00 0.00 H new ATOM 0 HA LYS A 53 0.031 10.964 -6.028 1.00 0.00 H new ATOM 0 HB2 LYS A 53 1.200 12.457 -7.571 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -0.490 12.331 -8.019 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.924 14.506 -6.843 1.00 0.00 H new ATOM 0 HG3 LYS A 53 0.792 14.638 -6.511 1.00 0.00 H new ATOM 0 HD2 LYS A 53 1.127 14.369 -9.073 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -0.594 14.671 -9.209 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.398 16.862 -8.258 1.00 0.00 H new ATOM 0 HE3 LYS A 53 1.218 16.547 -7.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.270 17.920 -9.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 2.015 16.426 -9.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 0.449 16.731 -10.530 1.00 0.00 H new ATOM 799 N LYS A 54 0.531 13.722 -4.300 1.00 0.00 N ATOM 800 CA LYS A 54 1.360 14.323 -3.262 1.00 0.00 C ATOM 801 C LYS A 54 1.941 13.254 -2.343 1.00 0.00 C ATOM 802 O LYS A 54 3.151 13.204 -2.120 1.00 0.00 O ATOM 803 CB LYS A 54 0.541 15.325 -2.443 1.00 0.00 C ATOM 804 CG LYS A 54 1.224 15.763 -1.159 1.00 0.00 C ATOM 805 CD LYS A 54 2.291 16.811 -1.425 1.00 0.00 C ATOM 806 CE LYS A 54 3.654 16.174 -1.653 1.00 0.00 C ATOM 807 NZ LYS A 54 4.765 17.099 -1.296 1.00 0.00 N ATOM 0 H LYS A 54 -0.290 14.272 -4.555 1.00 0.00 H new ATOM 0 HA LYS A 54 2.184 14.846 -3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 54 0.340 16.204 -3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -0.423 14.879 -2.198 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.482 16.165 -0.470 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.675 14.898 -0.673 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.013 17.401 -2.298 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.346 17.498 -0.581 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.734 15.264 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.747 15.881 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 5.677 16.628 -1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.704 17.957 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 4.691 17.359 -0.292 1.00 0.00 H new ATOM 821 N HIS A 55 1.072 12.400 -1.812 1.00 0.00 N ATOM 822 CA HIS A 55 1.500 11.330 -0.918 1.00 0.00 C ATOM 823 C HIS A 55 2.448 10.371 -1.633 1.00 0.00 C ATOM 824 O HIS A 55 3.506 10.021 -1.108 1.00 0.00 O ATOM 825 CB HIS A 55 0.288 10.564 -0.387 1.00 0.00 C ATOM 826 CG HIS A 55 -0.622 11.398 0.462 1.00 0.00 C ATOM 827 ND1 HIS A 55 -1.484 10.860 1.394 1.00 0.00 N ATOM 828 CD2 HIS A 55 -0.799 12.739 0.517 1.00 0.00 C ATOM 829 CE1 HIS A 55 -2.153 11.834 1.985 1.00 0.00 C ATOM 830 NE2 HIS A 55 -1.756 12.984 1.471 1.00 0.00 N ATOM 0 H HIS A 55 0.067 12.428 -1.985 1.00 0.00 H new ATOM 0 HA HIS A 55 2.031 11.782 -0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -0.278 10.166 -1.229 1.00 0.00 H new ATOM 0 HB3 HIS A 55 0.635 9.711 0.196 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -0.284 13.478 -0.078 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -2.898 11.711 2.757 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -2.104 13.905 1.739 1.00 0.00 H new ATOM 838 N LEU A 56 2.063 9.951 -2.833 1.00 0.00 N ATOM 839 CA LEU A 56 2.878 9.033 -3.620 1.00 0.00 C ATOM 840 C LEU A 56 4.328 9.503 -3.677 1.00 0.00 C ATOM 841 O LEU A 56 5.247 8.700 -3.842 1.00 0.00 O ATOM 842 CB LEU A 56 2.315 8.907 -5.037 1.00 0.00 C ATOM 843 CG LEU A 56 3.218 8.214 -6.059 1.00 0.00 C ATOM 844 CD1 LEU A 56 3.274 6.717 -5.793 1.00 0.00 C ATOM 845 CD2 LEU A 56 2.731 8.488 -7.474 1.00 0.00 C ATOM 0 H LEU A 56 1.191 10.232 -3.282 1.00 0.00 H new ATOM 0 HA LEU A 56 2.851 8.057 -3.136 1.00 0.00 H new ATOM 0 HB2 LEU A 56 1.373 8.361 -4.985 1.00 0.00 H new ATOM 0 HB3 LEU A 56 2.084 9.907 -5.405 1.00 0.00 H new ATOM 0 HG LEU A 56 4.225 8.618 -5.958 1.00 0.00 H new ATOM 0 HD11 LEU A 56 3.921 6.241 -6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 56 3.670 6.540 -4.793 1.00 0.00 H new ATOM 0 HD13 LEU A 56 2.271 6.297 -5.865 1.00 0.00 H new ATOM 0 HD21 LEU A 56 3.385 7.987 -8.187 1.00 0.00 H new ATOM 0 HD22 LEU A 56 1.714 8.112 -7.588 1.00 0.00 H new ATOM 0 HD23 LEU A 56 2.744 9.562 -7.662 1.00 0.00 H new ATOM 857 N LYS A 57 4.527 10.809 -3.536 1.00 0.00 N ATOM 858 CA LYS A 57 5.865 11.388 -3.567 1.00 0.00 C ATOM 859 C LYS A 57 6.603 11.121 -2.260 1.00 0.00 C ATOM 860 O LYS A 57 7.590 10.387 -2.233 1.00 0.00 O ATOM 861 CB LYS A 57 5.785 12.894 -3.823 1.00 0.00 C ATOM 862 CG LYS A 57 7.128 13.599 -3.729 1.00 0.00 C ATOM 863 CD LYS A 57 8.041 13.215 -4.881 1.00 0.00 C ATOM 864 CE LYS A 57 9.460 13.716 -4.658 1.00 0.00 C ATOM 865 NZ LYS A 57 9.598 15.160 -4.999 1.00 0.00 N ATOM 0 H LYS A 57 3.778 11.487 -3.399 1.00 0.00 H new ATOM 0 HA LYS A 57 6.419 10.917 -4.379 1.00 0.00 H new ATOM 0 HB2 LYS A 57 5.363 13.064 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 57 5.098 13.340 -3.104 1.00 0.00 H new ATOM 0 HG2 LYS A 57 6.974 14.678 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 57 7.608 13.346 -2.783 1.00 0.00 H new ATOM 0 HD2 LYS A 57 8.050 12.131 -4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 57 7.650 13.629 -5.810 1.00 0.00 H new ATOM 0 HE2 LYS A 57 9.741 13.560 -3.616 1.00 0.00 H new ATOM 0 HE3 LYS A 57 10.151 13.132 -5.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 10.579 15.464 -4.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 9.355 15.305 -6.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 8.957 15.721 -4.402 1.00 0.00 H new ATOM 879 N GLU A 58 6.117 11.721 -1.178 1.00 0.00 N ATOM 880 CA GLU A 58 6.731 11.547 0.133 1.00 0.00 C ATOM 881 C GLU A 58 6.865 10.067 0.479 1.00 0.00 C ATOM 882 O GLU A 58 7.827 9.653 1.126 1.00 0.00 O ATOM 883 CB GLU A 58 5.907 12.261 1.206 1.00 0.00 C ATOM 884 CG GLU A 58 4.670 11.491 1.637 1.00 0.00 C ATOM 885 CD GLU A 58 3.870 12.219 2.699 1.00 0.00 C ATOM 886 OE1 GLU A 58 3.041 13.078 2.332 1.00 0.00 O ATOM 887 OE2 GLU A 58 4.072 11.931 3.897 1.00 0.00 O ATOM 0 H GLU A 58 5.300 12.332 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 58 7.728 11.986 0.100 1.00 0.00 H new ATOM 0 HB2 GLU A 58 6.537 12.438 2.078 1.00 0.00 H new ATOM 0 HB3 GLU A 58 5.604 13.238 0.829 1.00 0.00 H new ATOM 0 HG2 GLU A 58 4.036 11.313 0.768 1.00 0.00 H new ATOM 0 HG3 GLU A 58 4.969 10.515 2.018 1.00 0.00 H new ATOM 894 N HIS A 59 5.891 9.274 0.045 1.00 0.00 N ATOM 895 CA HIS A 59 5.898 7.839 0.308 1.00 0.00 C ATOM 896 C HIS A 59 7.224 7.216 -0.118 1.00 0.00 C ATOM 897 O HIS A 59 7.877 6.528 0.666 1.00 0.00 O ATOM 898 CB HIS A 59 4.742 7.159 -0.425 1.00 0.00 C ATOM 899 CG HIS A 59 4.923 5.681 -0.588 1.00 0.00 C ATOM 900 ND1 HIS A 59 4.940 4.803 0.475 1.00 0.00 N ATOM 901 CD2 HIS A 59 5.094 4.927 -1.699 1.00 0.00 C ATOM 902 CE1 HIS A 59 5.115 3.573 0.025 1.00 0.00 C ATOM 903 NE2 HIS A 59 5.211 3.621 -1.291 1.00 0.00 N ATOM 0 H HIS A 59 5.087 9.601 -0.490 1.00 0.00 H new ATOM 0 HA HIS A 59 5.775 7.690 1.381 1.00 0.00 H new ATOM 0 HB2 HIS A 59 3.817 7.346 0.120 1.00 0.00 H new ATOM 0 HB3 HIS A 59 4.629 7.614 -1.409 1.00 0.00 H new ATOM 0 HD2 HIS A 59 5.131 5.286 -2.717 1.00 0.00 H new ATOM 0 HE1 HIS A 59 5.170 2.680 0.631 1.00 0.00 H new ATOM 0 HE2 HIS A 59 5.350 2.818 -1.905 1.00 0.00 H new ATOM 911 N MET A 60 7.614 7.460 -1.365 1.00 0.00 N ATOM 912 CA MET A 60 8.862 6.922 -1.894 1.00 0.00 C ATOM 913 C MET A 60 9.996 7.091 -0.888 1.00 0.00 C ATOM 914 O MET A 60 10.934 6.295 -0.855 1.00 0.00 O ATOM 915 CB MET A 60 9.223 7.615 -3.209 1.00 0.00 C ATOM 916 CG MET A 60 8.500 7.041 -4.417 1.00 0.00 C ATOM 917 SD MET A 60 9.238 5.504 -5.003 1.00 0.00 S ATOM 918 CE MET A 60 7.903 4.349 -4.699 1.00 0.00 C ATOM 0 H MET A 60 7.084 8.026 -2.028 1.00 0.00 H new ATOM 0 HA MET A 60 8.721 5.857 -2.080 1.00 0.00 H new ATOM 0 HB2 MET A 60 8.990 8.677 -3.127 1.00 0.00 H new ATOM 0 HB3 MET A 60 10.298 7.536 -3.368 1.00 0.00 H new ATOM 0 HG2 MET A 60 7.456 6.863 -4.160 1.00 0.00 H new ATOM 0 HG3 MET A 60 8.509 7.774 -5.223 1.00 0.00 H new ATOM 0 HE1 MET A 60 8.201 3.353 -5.027 1.00 0.00 H new ATOM 0 HE2 MET A 60 7.677 4.327 -3.633 1.00 0.00 H new ATOM 0 HE3 MET A 60 7.017 4.663 -5.251 1.00 0.00 H new ATOM 928 N LYS A 61 9.905 8.134 -0.070 1.00 0.00 N ATOM 929 CA LYS A 61 10.922 8.408 0.938 1.00 0.00 C ATOM 930 C LYS A 61 11.077 7.226 1.890 1.00 0.00 C ATOM 931 O LYS A 61 12.191 6.871 2.279 1.00 0.00 O ATOM 932 CB LYS A 61 10.562 9.669 1.727 1.00 0.00 C ATOM 933 CG LYS A 61 10.279 10.876 0.849 1.00 0.00 C ATOM 934 CD LYS A 61 11.531 11.344 0.126 1.00 0.00 C ATOM 935 CE LYS A 61 11.193 12.003 -1.203 1.00 0.00 C ATOM 936 NZ LYS A 61 11.142 11.015 -2.316 1.00 0.00 N ATOM 0 H LYS A 61 9.136 8.804 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 61 11.871 8.566 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 61 9.686 9.465 2.342 1.00 0.00 H new ATOM 0 HB3 LYS A 61 11.380 9.908 2.406 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.509 10.624 0.120 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.886 11.688 1.461 1.00 0.00 H new ATOM 0 HD2 LYS A 61 12.074 12.049 0.755 1.00 0.00 H new ATOM 0 HD3 LYS A 61 12.193 10.495 -0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 61 10.231 12.509 -1.123 1.00 0.00 H new ATOM 0 HE3 LYS A 61 11.937 12.767 -1.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 10.909 11.504 -3.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 12.067 10.550 -2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 10.414 10.300 -2.113 1.00 0.00 H new ATOM 950 N LEU A 62 9.955 6.621 2.261 1.00 0.00 N ATOM 951 CA LEU A 62 9.966 5.477 3.167 1.00 0.00 C ATOM 952 C LEU A 62 10.899 4.385 2.654 1.00 0.00 C ATOM 953 O LEU A 62 11.709 3.842 3.406 1.00 0.00 O ATOM 954 CB LEU A 62 8.551 4.919 3.333 1.00 0.00 C ATOM 955 CG LEU A 62 7.587 5.770 4.159 1.00 0.00 C ATOM 956 CD1 LEU A 62 6.768 6.679 3.255 1.00 0.00 C ATOM 957 CD2 LEU A 62 6.674 4.884 4.994 1.00 0.00 C ATOM 0 H LEU A 62 9.026 6.903 1.949 1.00 0.00 H new ATOM 0 HA LEU A 62 10.332 5.816 4.136 1.00 0.00 H new ATOM 0 HB2 LEU A 62 8.120 4.776 2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 62 8.622 3.934 3.795 1.00 0.00 H new ATOM 0 HG LEU A 62 8.172 6.394 4.834 1.00 0.00 H new ATOM 0 HD11 LEU A 62 6.087 7.277 3.861 1.00 0.00 H new ATOM 0 HD12 LEU A 62 7.436 7.339 2.701 1.00 0.00 H new ATOM 0 HD13 LEU A 62 6.193 6.073 2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 62 5.995 5.507 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 62 6.097 4.234 4.336 1.00 0.00 H new ATOM 0 HD23 LEU A 62 7.276 4.275 5.669 1.00 0.00 H new ATOM 969 N HIS A 63 10.781 4.069 1.368 1.00 0.00 N ATOM 970 CA HIS A 63 11.616 3.043 0.753 1.00 0.00 C ATOM 971 C HIS A 63 13.096 3.358 0.949 1.00 0.00 C ATOM 972 O HIS A 63 13.890 2.476 1.275 1.00 0.00 O ATOM 973 CB HIS A 63 11.300 2.925 -0.738 1.00 0.00 C ATOM 974 CG HIS A 63 10.005 2.229 -1.023 1.00 0.00 C ATOM 975 ND1 HIS A 63 9.912 0.870 -1.236 1.00 0.00 N ATOM 976 CD2 HIS A 63 8.745 2.712 -1.128 1.00 0.00 C ATOM 977 CE1 HIS A 63 8.651 0.547 -1.462 1.00 0.00 C ATOM 978 NE2 HIS A 63 7.922 1.647 -1.401 1.00 0.00 N ATOM 0 H HIS A 63 10.116 4.508 0.732 1.00 0.00 H new ATOM 0 HA HIS A 63 11.398 2.092 1.239 1.00 0.00 H new ATOM 0 HB2 HIS A 63 11.270 3.923 -1.175 1.00 0.00 H new ATOM 0 HB3 HIS A 63 12.109 2.386 -1.231 1.00 0.00 H new ATOM 0 HD1 HIS A 63 10.695 0.216 -1.221 1.00 0.00 H new ATOM 0 HD2 HIS A 63 8.443 3.743 -1.018 1.00 0.00 H new ATOM 0 HE1 HIS A 63 8.279 -0.447 -1.662 1.00 0.00 H new