USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 485 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 19 LYS NZ :NH3+ -112:sc= -0.0359 (180deg=-1.22) USER MOD Set 1.2: A 36 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 10 HIS : no HD1:sc= -0.153 X(o=-0.29,f=0) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.137 X(o=-0.29,f=-0.13) USER MOD Set 3.1: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 26 ASN : amide:sc= 0.148 K(o=0.15,f=-5.5!) USER MOD Single : A 5 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0138) USER MOD Single : A 12 ASN : amide:sc= -0.333 K(o=-0.33,f=-4.4!) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.117 K(o=-0.12,f=-1.4!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00103) USER MOD Single : A 29 LYS NZ :NH3+ -176:sc=-0.00802 (180deg=-0.0419) USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0168) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot -71:sc= 0.0286 USER MOD Single : A 43 ASN : amide:sc= -0.0162 K(o=-0.016,f=-1.7!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.31 X(o=-1.3,f=-1.7) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 THR OG1 : rot 171:sc= -0.177 USER MOD Single : A 56 THR OG1 : rot 142:sc= 0.0701 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 34 N LEU A 3 -13.326 -4.698 -1.393 1.00 0.00 N ATOM 35 CA LEU A 3 -12.750 -5.099 -0.109 1.00 0.00 C ATOM 36 C LEU A 3 -11.793 -6.280 -0.344 1.00 0.00 C ATOM 37 O LEU A 3 -12.056 -7.409 0.071 1.00 0.00 O ATOM 38 CB LEU A 3 -13.843 -5.418 0.934 1.00 0.00 C ATOM 39 CG LEU A 3 -14.593 -4.186 1.486 1.00 0.00 C ATOM 40 CD1 LEU A 3 -15.467 -3.482 0.437 1.00 0.00 C ATOM 41 CD2 LEU A 3 -15.477 -4.619 2.667 1.00 0.00 C ATOM 0 HA LEU A 3 -12.182 -4.269 0.311 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.568 -6.095 0.483 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.385 -5.950 1.768 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.834 -3.470 1.800 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.964 -2.626 0.893 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -14.842 -3.141 -0.388 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.216 -4.179 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -16.009 -3.753 3.060 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -16.197 -5.364 2.328 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -14.853 -5.048 3.451 1.00 0.00 H new ATOM 53 N ARG A 4 -10.677 -5.995 -1.027 1.00 0.00 N ATOM 54 CA ARG A 4 -9.628 -6.947 -1.383 1.00 0.00 C ATOM 55 C ARG A 4 -8.817 -7.369 -0.160 1.00 0.00 C ATOM 56 O ARG A 4 -8.712 -6.649 0.834 1.00 0.00 O ATOM 57 CB ARG A 4 -8.760 -6.332 -2.493 1.00 0.00 C ATOM 58 CG ARG A 4 -7.378 -6.920 -2.812 1.00 0.00 C ATOM 59 CD ARG A 4 -7.450 -8.232 -3.609 1.00 0.00 C ATOM 60 NE ARG A 4 -7.881 -7.980 -4.993 1.00 0.00 N ATOM 61 CZ ARG A 4 -7.849 -8.862 -6.008 1.00 0.00 C ATOM 62 NH1 ARG A 4 -7.461 -10.132 -5.818 1.00 0.00 N ATOM 63 NH2 ARG A 4 -8.213 -8.459 -7.233 1.00 0.00 N ATOM 0 H ARG A 4 -10.476 -5.052 -1.359 1.00 0.00 H new ATOM 0 HA ARG A 4 -10.075 -7.865 -1.765 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.344 -6.362 -3.413 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -8.614 -5.281 -2.243 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.801 -6.189 -3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.841 -7.097 -1.880 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -6.473 -8.716 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.146 -8.918 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 4 -8.238 -7.048 -5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -7.182 -10.446 -4.889 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -7.445 -10.783 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -8.509 -7.495 -7.386 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.194 -9.116 -8.013 1.00 0.00 H new ATOM 77 N LYS A 5 -8.248 -8.571 -0.287 1.00 0.00 N ATOM 78 CA LYS A 5 -7.437 -9.250 0.731 1.00 0.00 C ATOM 79 C LYS A 5 -5.949 -8.935 0.635 1.00 0.00 C ATOM 80 O LYS A 5 -5.239 -8.906 1.640 1.00 0.00 O ATOM 81 CB LYS A 5 -7.698 -10.765 0.706 1.00 0.00 C ATOM 82 CG LYS A 5 -9.156 -11.099 1.065 1.00 0.00 C ATOM 83 CD LYS A 5 -9.450 -12.609 1.036 1.00 0.00 C ATOM 84 CE LYS A 5 -8.632 -13.440 2.038 1.00 0.00 C ATOM 85 NZ LYS A 5 -8.824 -12.992 3.429 1.00 0.00 N ATOM 0 H LYS A 5 -8.343 -9.123 -1.139 1.00 0.00 H new ATOM 0 HA LYS A 5 -7.754 -8.855 1.696 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -7.469 -11.157 -0.285 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.028 -11.261 1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.378 -10.710 2.059 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -9.822 -10.591 0.367 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.510 -12.763 1.236 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -9.258 -12.984 0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -8.917 -14.489 1.954 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.575 -13.376 1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.306 -13.624 4.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -8.465 -12.022 3.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -9.837 -13.013 3.664 1.00 0.00 H new ATOM 99 N LEU A 6 -5.469 -8.707 -0.580 1.00 0.00 N ATOM 100 CA LEU A 6 -4.088 -8.323 -0.838 1.00 0.00 C ATOM 101 C LEU A 6 -3.765 -6.964 -0.208 1.00 0.00 C ATOM 102 O LEU A 6 -2.599 -6.638 0.003 1.00 0.00 O ATOM 103 CB LEU A 6 -3.871 -8.258 -2.353 1.00 0.00 C ATOM 104 CG LEU A 6 -2.421 -8.124 -2.832 1.00 0.00 C ATOM 105 CD1 LEU A 6 -1.486 -9.002 -1.992 1.00 0.00 C ATOM 106 CD2 LEU A 6 -2.378 -8.508 -4.323 1.00 0.00 C ATOM 0 H LEU A 6 -6.035 -8.785 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.425 -9.064 -0.392 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.295 -9.159 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.438 -7.413 -2.743 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.073 -7.098 -2.711 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.463 -8.890 -2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.540 -8.696 -0.947 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.790 -10.045 -2.080 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.356 -8.422 -4.692 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.722 -9.535 -4.444 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.026 -7.839 -4.890 1.00 0.00 H new ATOM 118 N CYS A 7 -4.811 -6.185 0.096 1.00 0.00 N ATOM 119 CA CYS A 7 -4.711 -4.869 0.694 1.00 0.00 C ATOM 120 C CYS A 7 -4.707 -4.952 2.228 1.00 0.00 C ATOM 121 O CYS A 7 -4.364 -3.957 2.866 1.00 0.00 O ATOM 122 CB CYS A 7 -5.853 -3.978 0.184 1.00 0.00 C ATOM 123 SG CYS A 7 -5.970 -3.766 -1.615 1.00 0.00 S ATOM 0 H CYS A 7 -5.774 -6.472 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.762 -4.422 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -6.796 -4.393 0.541 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.746 -2.993 0.638 1.00 0.00 H new ATOM 128 N ILE A 8 -5.068 -6.104 2.832 1.00 0.00 N ATOM 129 CA ILE A 8 -5.073 -6.233 4.296 1.00 0.00 C ATOM 130 C ILE A 8 -3.686 -6.639 4.826 1.00 0.00 C ATOM 131 O ILE A 8 -3.513 -6.697 6.043 1.00 0.00 O ATOM 132 CB ILE A 8 -6.202 -7.148 4.835 1.00 0.00 C ATOM 133 CG1 ILE A 8 -6.016 -8.655 4.559 1.00 0.00 C ATOM 134 CG2 ILE A 8 -7.563 -6.676 4.291 1.00 0.00 C ATOM 135 CD1 ILE A 8 -6.603 -9.518 5.683 1.00 0.00 C ATOM 0 H ILE A 8 -5.356 -6.945 2.332 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.301 -5.242 4.689 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.159 -7.050 5.920 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.495 -8.913 3.615 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.954 -8.876 4.448 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.352 -7.323 4.674 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -7.747 -5.651 4.612 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -7.554 -6.719 3.202 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.451 -10.572 5.450 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.105 -9.279 6.623 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.670 -9.317 5.776 1.00 0.00 H new ATOM 147 N LEU A 9 -2.698 -6.900 3.946 1.00 0.00 N ATOM 148 CA LEU A 9 -1.337 -7.259 4.353 1.00 0.00 C ATOM 149 C LEU A 9 -0.549 -6.040 4.890 1.00 0.00 C ATOM 150 O LEU A 9 0.652 -6.165 5.131 1.00 0.00 O ATOM 151 CB LEU A 9 -0.588 -7.895 3.164 1.00 0.00 C ATOM 152 CG LEU A 9 -1.297 -9.090 2.496 1.00 0.00 C ATOM 153 CD1 LEU A 9 -0.349 -9.719 1.463 1.00 0.00 C ATOM 154 CD2 LEU A 9 -1.734 -10.164 3.506 1.00 0.00 C ATOM 0 H LEU A 9 -2.828 -6.866 2.935 1.00 0.00 H new ATOM 0 HA LEU A 9 -1.413 -7.979 5.168 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.420 -7.126 2.410 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.393 -8.223 3.508 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.201 -8.711 2.019 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.842 -10.566 0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.089 -8.977 0.708 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.557 -10.061 1.962 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.227 -10.980 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.859 -10.547 4.031 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.426 -9.727 4.226 1.00 0.00 H new ATOM 166 N HIS A 10 -1.200 -4.875 5.081 1.00 0.00 N ATOM 167 CA HIS A 10 -0.623 -3.626 5.578 1.00 0.00 C ATOM 168 C HIS A 10 0.489 -3.137 4.628 1.00 0.00 C ATOM 169 O HIS A 10 0.434 -3.401 3.426 1.00 0.00 O ATOM 170 CB HIS A 10 -0.173 -3.799 7.046 1.00 0.00 C ATOM 171 CG HIS A 10 -1.285 -4.226 7.976 1.00 0.00 C ATOM 172 ND1 HIS A 10 -2.129 -3.292 8.581 1.00 0.00 N ATOM 173 CD2 HIS A 10 -1.659 -5.483 8.372 1.00 0.00 C ATOM 174 CE1 HIS A 10 -2.968 -4.021 9.322 1.00 0.00 C ATOM 175 NE2 HIS A 10 -2.733 -5.340 9.226 1.00 0.00 N ATOM 0 H HIS A 10 -2.196 -4.783 4.880 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.375 -2.837 5.585 1.00 0.00 H new ATOM 0 HB2 HIS A 10 0.627 -4.538 7.087 1.00 0.00 H new ATOM 0 HB3 HIS A 10 0.245 -2.857 7.402 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.199 -6.413 8.072 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.751 -3.596 9.932 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -3.247 -6.088 9.692 1.00 0.00 H new ATOM 183 N ARG A 11 1.492 -2.412 5.146 1.00 0.00 N ATOM 184 CA ARG A 11 2.608 -1.899 4.362 1.00 0.00 C ATOM 185 C ARG A 11 3.555 -3.023 3.920 1.00 0.00 C ATOM 186 O ARG A 11 3.557 -4.118 4.486 1.00 0.00 O ATOM 187 CB ARG A 11 3.382 -0.790 5.098 1.00 0.00 C ATOM 188 CG ARG A 11 2.601 0.289 5.874 1.00 0.00 C ATOM 189 CD ARG A 11 1.896 -0.144 7.167 1.00 0.00 C ATOM 190 NE ARG A 11 1.532 1.019 7.989 1.00 0.00 N ATOM 191 CZ ARG A 11 0.790 0.980 9.111 1.00 0.00 C ATOM 192 NH1 ARG A 11 0.296 -0.176 9.582 1.00 0.00 N ATOM 193 NH2 ARG A 11 0.532 2.121 9.766 1.00 0.00 N ATOM 0 H ARG A 11 1.544 -2.167 6.135 1.00 0.00 H new ATOM 0 HA ARG A 11 2.173 -1.452 3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.058 -1.275 5.802 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.002 -0.279 4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.293 1.094 6.121 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.850 0.708 5.205 1.00 0.00 H new ATOM 0 HD2 ARG A 11 1.000 -0.714 6.922 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.549 -0.805 7.737 1.00 0.00 H new ATOM 0 HE ARG A 11 1.870 1.932 7.684 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.481 -1.049 9.087 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.264 -0.182 10.435 1.00 0.00 H new ATOM 0 HH21 ARG A 11 0.897 3.006 9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.029 2.105 10.618 1.00 0.00 H new ATOM 207 N ASN A 12 4.367 -2.726 2.897 1.00 0.00 N ATOM 208 CA ASN A 12 5.328 -3.649 2.310 1.00 0.00 C ATOM 209 C ASN A 12 6.451 -2.849 1.619 1.00 0.00 C ATOM 210 O ASN A 12 6.485 -2.765 0.392 1.00 0.00 O ATOM 211 CB ASN A 12 4.582 -4.620 1.373 1.00 0.00 C ATOM 212 CG ASN A 12 3.836 -3.966 0.198 1.00 0.00 C ATOM 213 OD1 ASN A 12 4.261 -4.074 -0.951 1.00 0.00 O ATOM 214 ND2 ASN A 12 2.713 -3.300 0.474 1.00 0.00 N ATOM 0 H ASN A 12 4.368 -1.810 2.448 1.00 0.00 H new ATOM 0 HA ASN A 12 5.813 -4.259 3.072 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.301 -5.334 0.972 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.864 -5.189 1.965 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.181 -2.863 -0.279 1.00 0.00 H new ATOM 0 HD22 ASN A 12 2.386 -3.228 1.438 1.00 0.00 H new ATOM 221 N PRO A 13 7.387 -2.259 2.392 1.00 0.00 N ATOM 222 CA PRO A 13 8.492 -1.461 1.867 1.00 0.00 C ATOM 223 C PRO A 13 9.449 -2.250 0.968 1.00 0.00 C ATOM 224 O PRO A 13 9.671 -1.908 -0.193 1.00 0.00 O ATOM 225 CB PRO A 13 9.193 -0.844 3.088 1.00 0.00 C ATOM 226 CG PRO A 13 8.782 -1.741 4.254 1.00 0.00 C ATOM 227 CD PRO A 13 7.387 -2.213 3.847 1.00 0.00 C ATOM 0 HA PRO A 13 8.111 -0.686 1.202 1.00 0.00 H new ATOM 0 HB2 PRO A 13 10.275 -0.830 2.960 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.877 0.187 3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 13 9.470 -2.577 4.382 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.764 -1.195 5.197 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.169 -3.194 4.268 1.00 0.00 H new ATOM 0 HD3 PRO A 13 6.621 -1.531 4.216 1.00 0.00 H new ATOM 235 N GLY A 14 10.009 -3.306 1.548 1.00 0.00 N ATOM 236 CA GLY A 14 10.962 -4.225 0.941 1.00 0.00 C ATOM 237 C GLY A 14 12.368 -4.010 1.509 1.00 0.00 C ATOM 238 O GLY A 14 12.786 -2.873 1.732 1.00 0.00 O ATOM 0 H GLY A 14 9.796 -3.557 2.513 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.647 -5.253 1.120 1.00 0.00 H new ATOM 0 HA3 GLY A 14 10.976 -4.080 -0.139 1.00 0.00 H new ATOM 242 N ARG A 15 13.100 -5.112 1.726 1.00 0.00 N ATOM 243 CA ARG A 15 14.460 -5.117 2.264 1.00 0.00 C ATOM 244 C ARG A 15 15.473 -5.029 1.110 1.00 0.00 C ATOM 245 O ARG A 15 16.216 -5.976 0.851 1.00 0.00 O ATOM 246 CB ARG A 15 14.663 -6.358 3.161 1.00 0.00 C ATOM 247 CG ARG A 15 14.254 -7.702 2.521 1.00 0.00 C ATOM 248 CD ARG A 15 14.706 -8.903 3.366 1.00 0.00 C ATOM 249 NE ARG A 15 16.171 -8.981 3.493 1.00 0.00 N ATOM 250 CZ ARG A 15 17.034 -9.374 2.537 1.00 0.00 C ATOM 251 NH1 ARG A 15 16.609 -9.773 1.328 1.00 0.00 N ATOM 252 NH2 ARG A 15 18.349 -9.367 2.799 1.00 0.00 N ATOM 0 H ARG A 15 12.749 -6.048 1.525 1.00 0.00 H new ATOM 0 HA ARG A 15 14.624 -4.244 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 15 15.714 -6.414 3.445 1.00 0.00 H new ATOM 0 HB3 ARG A 15 14.091 -6.221 4.079 1.00 0.00 H new ATOM 0 HG2 ARG A 15 13.171 -7.731 2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.689 -7.776 1.524 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.261 -8.833 4.359 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.334 -9.822 2.914 1.00 0.00 H new ATOM 0 HE ARG A 15 16.571 -8.711 4.392 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.611 -9.783 1.116 1.00 0.00 H new ATOM 0 HH12 ARG A 15 17.284 -10.066 0.621 1.00 0.00 H new ATOM 0 HH21 ARG A 15 18.685 -9.066 3.714 1.00 0.00 H new ATOM 0 HH22 ARG A 15 19.013 -9.662 2.083 1.00 0.00 H new ATOM 266 N CYS A 16 15.510 -3.870 0.431 1.00 0.00 N ATOM 267 CA CYS A 16 16.398 -3.595 -0.702 1.00 0.00 C ATOM 268 C CYS A 16 17.160 -2.258 -0.543 1.00 0.00 C ATOM 269 O CYS A 16 17.884 -1.873 -1.460 1.00 0.00 O ATOM 270 CB CYS A 16 15.550 -3.609 -1.988 1.00 0.00 C ATOM 271 SG CYS A 16 16.469 -3.869 -3.533 1.00 0.00 S ATOM 0 H CYS A 16 14.907 -3.081 0.664 1.00 0.00 H new ATOM 0 HA CYS A 16 17.166 -4.367 -0.749 1.00 0.00 H new ATOM 0 HB2 CYS A 16 14.798 -4.393 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 16 15.016 -2.662 -2.059 1.00 0.00 H new ATOM 276 N TYR A 17 17.008 -1.556 0.598 1.00 0.00 N ATOM 277 CA TYR A 17 17.645 -0.283 0.948 1.00 0.00 C ATOM 278 C TYR A 17 17.278 0.798 -0.085 1.00 0.00 C ATOM 279 O TYR A 17 18.039 1.059 -1.017 1.00 0.00 O ATOM 280 CB TYR A 17 19.172 -0.476 1.087 1.00 0.00 C ATOM 281 CG TYR A 17 19.586 -1.099 2.412 1.00 0.00 C ATOM 282 CD1 TYR A 17 19.664 -2.506 2.531 1.00 0.00 C ATOM 283 CD2 TYR A 17 19.873 -0.285 3.532 1.00 0.00 C ATOM 284 CE1 TYR A 17 20.024 -3.095 3.762 1.00 0.00 C ATOM 285 CE2 TYR A 17 20.234 -0.875 4.763 1.00 0.00 C ATOM 286 CZ TYR A 17 20.309 -2.280 4.879 1.00 0.00 C ATOM 287 OH TYR A 17 20.654 -2.855 6.069 1.00 0.00 O ATOM 0 H TYR A 17 16.397 -1.890 1.343 1.00 0.00 H new ATOM 0 HA TYR A 17 17.274 0.060 1.914 1.00 0.00 H new ATOM 0 HB2 TYR A 17 19.526 -1.106 0.271 1.00 0.00 H new ATOM 0 HB3 TYR A 17 19.664 0.491 0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 17 19.448 -3.131 1.678 1.00 0.00 H new ATOM 0 HD2 TYR A 17 19.816 0.790 3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 17 20.081 -4.170 3.850 1.00 0.00 H new ATOM 0 HE2 TYR A 17 20.453 -0.251 5.617 1.00 0.00 H new ATOM 0 HH TYR A 17 20.819 -2.155 6.735 1.00 0.00 H new ATOM 297 N GLN A 18 16.106 1.425 0.098 1.00 0.00 N ATOM 298 CA GLN A 18 15.555 2.475 -0.762 1.00 0.00 C ATOM 299 C GLN A 18 14.516 3.299 0.033 1.00 0.00 C ATOM 300 O GLN A 18 14.272 3.036 1.212 1.00 0.00 O ATOM 301 CB GLN A 18 15.024 1.794 -2.045 1.00 0.00 C ATOM 302 CG GLN A 18 14.563 2.717 -3.185 1.00 0.00 C ATOM 303 CD GLN A 18 15.601 3.779 -3.554 1.00 0.00 C ATOM 304 OE1 GLN A 18 15.381 4.969 -3.335 1.00 0.00 O ATOM 305 NE2 GLN A 18 16.739 3.354 -4.111 1.00 0.00 N ATOM 0 H GLN A 18 15.494 1.203 0.883 1.00 0.00 H new ATOM 0 HA GLN A 18 16.301 3.204 -1.079 1.00 0.00 H new ATOM 0 HB2 GLN A 18 15.808 1.143 -2.432 1.00 0.00 H new ATOM 0 HB3 GLN A 18 14.186 1.154 -1.767 1.00 0.00 H new ATOM 0 HG2 GLN A 18 14.340 2.114 -4.065 1.00 0.00 H new ATOM 0 HG3 GLN A 18 13.636 3.210 -2.893 1.00 0.00 H new ATOM 0 HE21 GLN A 18 16.885 2.358 -4.277 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.462 4.025 -4.370 1.00 0.00 H new ATOM 314 N LYS A 19 13.929 4.333 -0.589 1.00 0.00 N ATOM 315 CA LYS A 19 12.956 5.242 -0.059 1.00 0.00 C ATOM 316 C LYS A 19 12.294 5.851 -1.311 1.00 0.00 C ATOM 317 O LYS A 19 12.945 6.357 -2.226 1.00 0.00 O ATOM 318 CB LYS A 19 13.625 6.360 0.734 1.00 0.00 C ATOM 319 CG LYS A 19 12.732 7.078 1.743 1.00 0.00 C ATOM 320 CD LYS A 19 12.655 6.273 3.047 1.00 0.00 C ATOM 321 CE LYS A 19 12.248 7.149 4.244 1.00 0.00 C ATOM 322 NZ LYS A 19 10.977 7.865 4.030 1.00 0.00 N ATOM 0 H LYS A 19 14.157 4.555 -1.558 1.00 0.00 H new ATOM 0 HA LYS A 19 12.258 4.741 0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 19 14.480 5.943 1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 19 14.014 7.097 0.031 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.126 8.074 1.944 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.733 7.208 1.328 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.936 5.462 2.930 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.623 5.814 3.247 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.161 6.523 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 19 13.038 7.874 4.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.162 8.886 3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 10.532 7.528 3.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.339 7.687 4.832 1.00 0.00 H new ATOM 336 N ILE A 20 10.986 5.782 -1.285 1.00 0.00 N ATOM 337 CA ILE A 20 10.003 6.249 -2.261 1.00 0.00 C ATOM 338 C ILE A 20 8.656 6.398 -1.537 1.00 0.00 C ATOM 339 O ILE A 20 8.084 5.379 -1.163 1.00 0.00 O ATOM 340 CB ILE A 20 9.797 5.251 -3.441 1.00 0.00 C ATOM 341 CG1 ILE A 20 11.049 4.707 -4.160 1.00 0.00 C ATOM 342 CG2 ILE A 20 8.868 5.929 -4.467 1.00 0.00 C ATOM 343 CD1 ILE A 20 11.765 5.697 -5.083 1.00 0.00 C ATOM 0 H ILE A 20 10.519 5.347 -0.489 1.00 0.00 H new ATOM 0 HA ILE A 20 10.369 7.188 -2.677 1.00 0.00 H new ATOM 0 HB ILE A 20 9.378 4.357 -2.980 1.00 0.00 H new ATOM 0 HG12 ILE A 20 11.758 4.363 -3.407 1.00 0.00 H new ATOM 0 HG13 ILE A 20 10.759 3.835 -4.747 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.702 5.256 -5.308 1.00 0.00 H new ATOM 0 HG22 ILE A 20 7.913 6.162 -3.995 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.330 6.849 -4.824 1.00 0.00 H new ATOM 0 HD11 ILE A 20 12.629 5.212 -5.536 1.00 0.00 H new ATOM 0 HD12 ILE A 20 11.081 6.025 -5.866 1.00 0.00 H new ATOM 0 HD13 ILE A 20 12.095 6.560 -4.505 1.00 0.00 H new ATOM 355 N PRO A 21 8.092 7.597 -1.316 1.00 0.00 N ATOM 356 CA PRO A 21 6.796 7.680 -0.664 1.00 0.00 C ATOM 357 C PRO A 21 5.697 7.173 -1.613 1.00 0.00 C ATOM 358 O PRO A 21 5.716 7.441 -2.815 1.00 0.00 O ATOM 359 CB PRO A 21 6.577 9.122 -0.248 1.00 0.00 C ATOM 360 CG PRO A 21 7.873 9.856 -0.621 1.00 0.00 C ATOM 361 CD PRO A 21 8.627 8.920 -1.575 1.00 0.00 C ATOM 0 HA PRO A 21 6.759 7.048 0.223 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.719 9.553 -0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.377 9.196 0.821 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.657 10.811 -1.100 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.469 10.072 0.266 1.00 0.00 H new ATOM 0 HD2 PRO A 21 8.473 9.210 -2.614 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.701 8.953 -1.391 1.00 0.00 H new ATOM 369 N ALA A 22 4.745 6.437 -1.037 1.00 0.00 N ATOM 370 CA ALA A 22 3.593 5.844 -1.730 1.00 0.00 C ATOM 371 C ALA A 22 2.393 5.778 -0.771 1.00 0.00 C ATOM 372 O ALA A 22 2.319 6.589 0.151 1.00 0.00 O ATOM 373 CB ALA A 22 4.005 4.465 -2.272 1.00 0.00 C ATOM 0 H ALA A 22 4.753 6.228 -0.039 1.00 0.00 H new ATOM 0 HA ALA A 22 3.283 6.455 -2.578 1.00 0.00 H new ATOM 0 HB1 ALA A 22 3.160 4.010 -2.790 1.00 0.00 H new ATOM 0 HB2 ALA A 22 4.837 4.581 -2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.310 3.825 -1.444 1.00 0.00 H new ATOM 379 N PHE A 23 1.437 4.857 -0.997 1.00 0.00 N ATOM 380 CA PHE A 23 0.258 4.665 -0.144 1.00 0.00 C ATOM 381 C PHE A 23 -0.037 3.163 0.058 1.00 0.00 C ATOM 382 O PHE A 23 0.355 2.312 -0.739 1.00 0.00 O ATOM 383 CB PHE A 23 -1.006 5.296 -0.745 1.00 0.00 C ATOM 384 CG PHE A 23 -0.925 6.773 -1.086 1.00 0.00 C ATOM 385 CD1 PHE A 23 -0.281 7.203 -2.265 1.00 0.00 C ATOM 386 CD2 PHE A 23 -1.480 7.729 -0.208 1.00 0.00 C ATOM 387 CE1 PHE A 23 -0.054 8.579 -2.482 1.00 0.00 C ATOM 388 CE2 PHE A 23 -1.254 9.104 -0.421 1.00 0.00 C ATOM 389 CZ PHE A 23 -0.532 9.530 -1.555 1.00 0.00 C ATOM 0 H PHE A 23 1.467 4.217 -1.791 1.00 0.00 H new ATOM 0 HA PHE A 23 0.496 5.150 0.803 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -1.263 4.749 -1.652 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -1.827 5.152 -0.043 1.00 0.00 H new ATOM 0 HD1 PHE A 23 0.038 6.480 -3.001 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.080 7.406 0.630 1.00 0.00 H new ATOM 0 HE1 PHE A 23 0.486 8.905 -3.359 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.633 9.830 0.283 1.00 0.00 H new ATOM 0 HZ PHE A 23 -0.345 10.582 -1.714 1.00 0.00 H new ATOM 399 N TYR A 24 -0.774 2.876 1.134 1.00 0.00 N ATOM 400 CA TYR A 24 -1.242 1.564 1.590 1.00 0.00 C ATOM 401 C TYR A 24 -2.660 1.699 2.168 1.00 0.00 C ATOM 402 O TYR A 24 -2.985 2.744 2.725 1.00 0.00 O ATOM 403 CB TYR A 24 -0.264 0.953 2.623 1.00 0.00 C ATOM 404 CG TYR A 24 -0.665 1.108 4.090 1.00 0.00 C ATOM 405 CD1 TYR A 24 -0.596 2.368 4.727 1.00 0.00 C ATOM 406 CD2 TYR A 24 -1.182 0.001 4.800 1.00 0.00 C ATOM 407 CE1 TYR A 24 -1.050 2.520 6.054 1.00 0.00 C ATOM 408 CE2 TYR A 24 -1.648 0.154 6.122 1.00 0.00 C ATOM 409 CZ TYR A 24 -1.599 1.419 6.744 1.00 0.00 C ATOM 410 OH TYR A 24 -2.088 1.582 8.009 1.00 0.00 O ATOM 0 H TYR A 24 -1.085 3.618 1.761 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.275 0.882 0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -0.153 -0.109 2.406 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.715 1.411 2.483 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.194 3.218 4.196 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.220 -0.969 4.327 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.977 3.481 6.542 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.042 -0.697 6.658 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.431 0.726 8.340 1.00 0.00 H new ATOM 420 N TYR A 25 -3.453 0.617 2.170 1.00 0.00 N ATOM 421 CA TYR A 25 -4.833 0.641 2.668 1.00 0.00 C ATOM 422 C TYR A 25 -4.825 0.604 4.199 1.00 0.00 C ATOM 423 O TYR A 25 -4.458 -0.412 4.790 1.00 0.00 O ATOM 424 CB TYR A 25 -5.598 -0.577 2.110 1.00 0.00 C ATOM 425 CG TYR A 25 -6.970 -0.884 2.717 1.00 0.00 C ATOM 426 CD1 TYR A 25 -7.818 0.157 3.160 1.00 0.00 C ATOM 427 CD2 TYR A 25 -7.414 -2.225 2.834 1.00 0.00 C ATOM 428 CE1 TYR A 25 -9.082 -0.144 3.710 1.00 0.00 C ATOM 429 CE2 TYR A 25 -8.712 -2.515 3.302 1.00 0.00 C ATOM 430 CZ TYR A 25 -9.542 -1.474 3.760 1.00 0.00 C ATOM 431 OH TYR A 25 -10.790 -1.755 4.239 1.00 0.00 O ATOM 0 H TYR A 25 -3.155 -0.296 1.827 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.328 1.555 2.339 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -5.729 -0.431 1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.968 -1.458 2.237 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.497 1.185 3.077 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.751 -3.033 2.562 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.702 0.652 4.096 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.069 -3.534 3.309 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.945 -2.722 4.201 1.00 0.00 H new ATOM 441 N ASN A 26 -5.241 1.719 4.831 1.00 0.00 N ATOM 442 CA ASN A 26 -5.298 1.854 6.274 1.00 0.00 C ATOM 443 C ASN A 26 -6.673 1.338 6.725 1.00 0.00 C ATOM 444 O ASN A 26 -7.702 1.929 6.394 1.00 0.00 O ATOM 445 CB ASN A 26 -5.033 3.327 6.612 1.00 0.00 C ATOM 446 CG ASN A 26 -5.009 3.606 8.115 1.00 0.00 C ATOM 447 OD1 ASN A 26 -6.014 3.422 8.795 1.00 0.00 O ATOM 448 ND2 ASN A 26 -3.866 4.056 8.641 1.00 0.00 N ATOM 0 H ASN A 26 -5.548 2.555 4.334 1.00 0.00 H new ATOM 0 HA ASN A 26 -4.546 1.269 6.804 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -4.079 3.626 6.178 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -5.802 3.944 6.147 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.809 4.259 9.639 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.051 4.197 8.044 1.00 0.00 H new ATOM 455 N GLN A 27 -6.671 0.231 7.483 1.00 0.00 N ATOM 456 CA GLN A 27 -7.840 -0.474 8.000 1.00 0.00 C ATOM 457 C GLN A 27 -8.413 0.177 9.273 1.00 0.00 C ATOM 458 O GLN A 27 -8.725 -0.509 10.247 1.00 0.00 O ATOM 459 CB GLN A 27 -7.449 -1.949 8.229 1.00 0.00 C ATOM 460 CG GLN A 27 -6.897 -2.603 6.950 1.00 0.00 C ATOM 461 CD GLN A 27 -6.669 -4.105 7.137 1.00 0.00 C ATOM 462 OE1 GLN A 27 -7.616 -4.887 7.099 1.00 0.00 O ATOM 463 NE2 GLN A 27 -5.413 -4.516 7.339 1.00 0.00 N ATOM 0 H GLN A 27 -5.799 -0.217 7.765 1.00 0.00 H new ATOM 0 HA GLN A 27 -8.645 -0.415 7.268 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -6.700 -2.007 9.019 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.320 -2.506 8.574 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.594 -2.440 6.128 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.958 -2.124 6.672 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.652 -3.837 7.364 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.216 -5.508 7.468 1.00 0.00 H new ATOM 472 N LYS A 28 -8.563 1.507 9.250 1.00 0.00 N ATOM 473 CA LYS A 28 -9.120 2.332 10.330 1.00 0.00 C ATOM 474 C LYS A 28 -9.734 3.593 9.713 1.00 0.00 C ATOM 475 O LYS A 28 -10.835 4.021 10.057 1.00 0.00 O ATOM 476 CB LYS A 28 -8.048 2.643 11.393 1.00 0.00 C ATOM 477 CG LYS A 28 -8.573 3.463 12.585 1.00 0.00 C ATOM 478 CD LYS A 28 -9.754 2.826 13.341 1.00 0.00 C ATOM 479 CE LYS A 28 -9.486 1.401 13.851 1.00 0.00 C ATOM 480 NZ LYS A 28 -8.330 1.340 14.761 1.00 0.00 N ATOM 0 H LYS A 28 -8.287 2.063 8.441 1.00 0.00 H new ATOM 0 HA LYS A 28 -9.908 1.791 10.854 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -7.635 1.705 11.764 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -7.230 3.188 10.922 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -7.754 3.621 13.287 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -8.879 4.445 12.225 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.011 3.460 14.189 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.623 2.806 12.683 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.371 1.030 14.367 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -9.312 0.740 13.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.199 0.363 15.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.475 1.652 14.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -8.498 1.962 15.578 1.00 0.00 H new ATOM 494 N LYS A 29 -8.972 4.153 8.780 1.00 0.00 N ATOM 495 CA LYS A 29 -9.223 5.310 7.938 1.00 0.00 C ATOM 496 C LYS A 29 -10.231 5.016 6.878 1.00 0.00 C ATOM 497 O LYS A 29 -11.107 5.826 6.563 1.00 0.00 O ATOM 498 CB LYS A 29 -7.905 5.660 7.297 1.00 0.00 C ATOM 499 CG LYS A 29 -8.120 6.911 6.458 1.00 0.00 C ATOM 500 CD LYS A 29 -6.815 7.493 5.952 1.00 0.00 C ATOM 501 CE LYS A 29 -5.855 8.008 7.035 1.00 0.00 C ATOM 502 NZ LYS A 29 -6.486 8.997 7.927 1.00 0.00 N ATOM 0 H LYS A 29 -8.055 3.757 8.574 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.623 6.129 8.536 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.144 5.835 8.057 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -7.551 4.838 6.675 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.762 6.672 5.610 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.643 7.660 7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.300 6.730 5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.043 8.315 5.273 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -5.496 7.166 7.628 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.983 8.457 6.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -5.778 9.362 8.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.866 9.783 7.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.260 8.545 8.455 1.00 0.00 H new ATOM 516 N LYS A 30 -10.005 3.852 6.298 1.00 0.00 N ATOM 517 CA LYS A 30 -10.835 3.303 5.284 1.00 0.00 C ATOM 518 C LYS A 30 -10.648 4.093 3.980 1.00 0.00 C ATOM 519 O LYS A 30 -11.594 4.602 3.382 1.00 0.00 O ATOM 520 CB LYS A 30 -12.232 3.218 5.936 1.00 0.00 C ATOM 521 CG LYS A 30 -12.366 1.868 6.660 1.00 0.00 C ATOM 522 CD LYS A 30 -13.809 1.344 6.694 1.00 0.00 C ATOM 523 CE LYS A 30 -14.784 2.287 7.417 1.00 0.00 C ATOM 524 NZ LYS A 30 -14.413 2.504 8.827 1.00 0.00 N ATOM 0 H LYS A 30 -9.211 3.258 6.538 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.598 2.296 4.942 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -12.369 4.038 6.641 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -13.008 3.317 5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.730 1.133 6.166 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -11.999 1.972 7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -14.156 1.189 5.672 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -13.823 0.372 7.186 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -14.810 3.246 6.899 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -15.791 1.872 7.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -15.145 3.077 9.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -14.331 1.586 9.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -13.501 3.002 8.873 1.00 0.00 H new ATOM 538 N GLN A 31 -9.369 4.145 3.569 1.00 0.00 N ATOM 539 CA GLN A 31 -8.779 4.789 2.402 1.00 0.00 C ATOM 540 C GLN A 31 -7.270 4.462 2.428 1.00 0.00 C ATOM 541 O GLN A 31 -6.744 3.938 3.421 1.00 0.00 O ATOM 542 CB GLN A 31 -9.063 6.308 2.432 1.00 0.00 C ATOM 543 CG GLN A 31 -8.523 7.068 1.209 1.00 0.00 C ATOM 544 CD GLN A 31 -9.101 8.482 1.106 1.00 0.00 C ATOM 545 OE1 GLN A 31 -8.435 9.457 1.447 1.00 0.00 O ATOM 546 NE2 GLN A 31 -10.344 8.600 0.629 1.00 0.00 N ATOM 0 H GLN A 31 -8.647 3.679 4.118 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.211 4.423 1.471 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.140 6.465 2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -8.623 6.732 3.334 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.436 7.125 1.269 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -8.763 6.512 0.303 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -10.867 7.768 0.356 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -10.770 9.522 0.538 1.00 0.00 H new ATOM 555 N CYS A 32 -6.558 4.746 1.327 1.00 0.00 N ATOM 556 CA CYS A 32 -5.137 4.492 1.232 1.00 0.00 C ATOM 557 C CYS A 32 -4.392 5.637 1.903 1.00 0.00 C ATOM 558 O CYS A 32 -4.411 6.761 1.398 1.00 0.00 O ATOM 559 CB CYS A 32 -4.709 4.370 -0.233 1.00 0.00 C ATOM 560 SG CYS A 32 -3.527 3.074 -0.686 1.00 0.00 S ATOM 0 H CYS A 32 -6.963 5.157 0.486 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.901 3.552 1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.609 4.220 -0.829 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.283 5.327 -0.534 1.00 0.00 H new ATOM 565 N GLU A 33 -3.784 5.371 3.062 1.00 0.00 N ATOM 566 CA GLU A 33 -2.984 6.343 3.764 1.00 0.00 C ATOM 567 C GLU A 33 -1.623 6.236 3.136 1.00 0.00 C ATOM 568 O GLU A 33 -1.202 5.197 2.640 1.00 0.00 O ATOM 569 CB GLU A 33 -2.913 6.031 5.241 1.00 0.00 C ATOM 570 CG GLU A 33 -2.402 7.114 6.177 1.00 0.00 C ATOM 571 CD GLU A 33 -0.887 7.167 6.350 1.00 0.00 C ATOM 572 OE1 GLU A 33 -0.289 6.086 6.540 1.00 0.00 O ATOM 573 OE2 GLU A 33 -0.354 8.298 6.313 1.00 0.00 O ATOM 0 H GLU A 33 -3.841 4.467 3.531 1.00 0.00 H new ATOM 0 HA GLU A 33 -3.403 7.346 3.688 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.913 5.750 5.571 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.277 5.154 5.367 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.743 8.081 5.807 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.858 6.969 7.156 1.00 0.00 H new ATOM 580 N GLY A 34 -0.920 7.339 3.224 1.00 0.00 N ATOM 581 CA GLY A 34 0.403 7.413 2.608 1.00 0.00 C ATOM 582 C GLY A 34 1.476 6.768 3.470 1.00 0.00 C ATOM 583 O GLY A 34 1.588 7.125 4.641 1.00 0.00 O ATOM 0 H GLY A 34 -1.224 8.187 3.703 1.00 0.00 H new ATOM 0 HA2 GLY A 34 0.377 6.921 1.636 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.661 8.457 2.431 1.00 0.00 H new ATOM 587 N PHE A 35 2.283 5.855 2.901 1.00 0.00 N ATOM 588 CA PHE A 35 3.288 5.165 3.700 1.00 0.00 C ATOM 589 C PHE A 35 4.657 5.345 3.012 1.00 0.00 C ATOM 590 O PHE A 35 4.764 5.927 1.929 1.00 0.00 O ATOM 591 CB PHE A 35 2.942 3.660 3.782 1.00 0.00 C ATOM 592 CG PHE A 35 3.390 2.723 2.674 1.00 0.00 C ATOM 593 CD1 PHE A 35 2.897 2.784 1.362 1.00 0.00 C ATOM 594 CD2 PHE A 35 4.383 1.773 2.994 1.00 0.00 C ATOM 595 CE1 PHE A 35 3.256 1.786 0.430 1.00 0.00 C ATOM 596 CE2 PHE A 35 4.747 0.774 2.070 1.00 0.00 C ATOM 597 CZ PHE A 35 4.146 0.754 0.797 1.00 0.00 C ATOM 0 H PHE A 35 2.255 5.589 1.917 1.00 0.00 H new ATOM 0 HA PHE A 35 3.316 5.576 4.709 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.357 3.281 4.716 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.858 3.579 3.858 1.00 0.00 H new ATOM 0 HD1 PHE A 35 2.245 3.592 1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 35 4.869 1.812 3.958 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.847 1.812 -0.569 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.482 0.029 2.336 1.00 0.00 H new ATOM 0 HZ PHE A 35 4.365 -0.046 0.105 1.00 0.00 H new ATOM 607 N THR A 36 5.709 4.805 3.640 1.00 0.00 N ATOM 608 CA THR A 36 7.079 4.839 3.142 1.00 0.00 C ATOM 609 C THR A 36 7.336 3.532 2.383 1.00 0.00 C ATOM 610 O THR A 36 7.364 2.472 3.009 1.00 0.00 O ATOM 611 CB THR A 36 8.054 4.999 4.326 1.00 0.00 C ATOM 612 OG1 THR A 36 7.895 6.285 4.895 1.00 0.00 O ATOM 613 CG2 THR A 36 9.508 4.831 3.866 1.00 0.00 C ATOM 0 H THR A 36 5.622 4.320 4.533 1.00 0.00 H new ATOM 0 HA THR A 36 7.232 5.684 2.470 1.00 0.00 H new ATOM 0 HB THR A 36 7.829 4.228 5.063 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.513 6.388 5.649 1.00 0.00 H new ATOM 0 HG21 THR A 36 10.176 4.948 4.720 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.641 3.839 3.435 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.742 5.586 3.116 1.00 0.00 H new ATOM 621 N TRP A 37 7.528 3.597 1.054 1.00 0.00 N ATOM 622 CA TRP A 37 7.807 2.418 0.233 1.00 0.00 C ATOM 623 C TRP A 37 9.302 2.434 -0.093 1.00 0.00 C ATOM 624 O TRP A 37 9.775 3.378 -0.716 1.00 0.00 O ATOM 625 CB TRP A 37 6.935 2.392 -1.045 1.00 0.00 C ATOM 626 CG TRP A 37 7.476 1.527 -2.149 1.00 0.00 C ATOM 627 CD1 TRP A 37 7.929 0.264 -2.003 1.00 0.00 C ATOM 628 CD2 TRP A 37 7.713 1.870 -3.548 1.00 0.00 C ATOM 629 NE1 TRP A 37 8.598 -0.126 -3.144 1.00 0.00 N ATOM 630 CE2 TRP A 37 8.533 0.850 -4.120 1.00 0.00 C ATOM 631 CE3 TRP A 37 7.371 2.963 -4.383 1.00 0.00 C ATOM 632 CZ2 TRP A 37 9.081 0.971 -5.412 1.00 0.00 C ATOM 633 CZ3 TRP A 37 7.787 3.009 -5.731 1.00 0.00 C ATOM 634 CH2 TRP A 37 8.686 2.046 -6.230 1.00 0.00 C ATOM 0 H TRP A 37 7.493 4.468 0.525 1.00 0.00 H new ATOM 0 HA TRP A 37 7.553 1.508 0.777 1.00 0.00 H new ATOM 0 HB2 TRP A 37 5.937 2.042 -0.782 1.00 0.00 H new ATOM 0 HB3 TRP A 37 6.828 3.411 -1.418 1.00 0.00 H new ATOM 0 HD1 TRP A 37 7.789 -0.349 -1.125 1.00 0.00 H new ATOM 0 HE1 TRP A 37 9.078 -1.019 -3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 37 6.782 3.774 -3.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 9.797 0.246 -5.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 7.415 3.786 -6.383 1.00 0.00 H new ATOM 0 HH2 TRP A 37 9.070 2.132 -7.236 1.00 0.00 H new ATOM 645 N SER A 38 10.059 1.401 0.306 1.00 0.00 N ATOM 646 CA SER A 38 11.484 1.344 0.007 1.00 0.00 C ATOM 647 C SER A 38 11.637 1.001 -1.481 1.00 0.00 C ATOM 648 O SER A 38 11.561 1.898 -2.321 1.00 0.00 O ATOM 649 CB SER A 38 12.205 0.365 0.949 1.00 0.00 C ATOM 650 OG SER A 38 12.211 0.867 2.269 1.00 0.00 O ATOM 0 H SER A 38 9.705 0.603 0.832 1.00 0.00 H new ATOM 0 HA SER A 38 11.964 2.306 0.185 1.00 0.00 H new ATOM 0 HB2 SER A 38 11.709 -0.605 0.924 1.00 0.00 H new ATOM 0 HB3 SER A 38 13.228 0.209 0.608 1.00 0.00 H new ATOM 0 HG SER A 38 12.815 1.637 2.323 1.00 0.00 H new ATOM 656 N GLY A 39 11.834 -0.277 -1.825 1.00 0.00 N ATOM 657 CA GLY A 39 12.005 -0.704 -3.205 1.00 0.00 C ATOM 658 C GLY A 39 12.342 -2.189 -3.309 1.00 0.00 C ATOM 659 O GLY A 39 12.518 -2.865 -2.295 1.00 0.00 O ATOM 0 H GLY A 39 11.878 -1.039 -1.149 1.00 0.00 H new ATOM 0 HA2 GLY A 39 11.091 -0.500 -3.763 1.00 0.00 H new ATOM 0 HA3 GLY A 39 12.799 -0.119 -3.669 1.00 0.00 H new ATOM 663 N CYS A 40 12.415 -2.661 -4.566 1.00 0.00 N ATOM 664 CA CYS A 40 12.733 -4.014 -5.032 1.00 0.00 C ATOM 665 C CYS A 40 12.506 -5.097 -3.959 1.00 0.00 C ATOM 666 O CYS A 40 13.429 -5.807 -3.560 1.00 0.00 O ATOM 667 CB CYS A 40 14.163 -4.011 -5.632 1.00 0.00 C ATOM 668 SG CYS A 40 15.413 -2.860 -4.958 1.00 0.00 S ATOM 0 H CYS A 40 12.234 -2.040 -5.355 1.00 0.00 H new ATOM 0 HA CYS A 40 12.033 -4.293 -5.819 1.00 0.00 H new ATOM 0 HB2 CYS A 40 14.561 -5.021 -5.535 1.00 0.00 H new ATOM 0 HB3 CYS A 40 14.070 -3.806 -6.699 1.00 0.00 H new ATOM 673 N GLY A 41 11.247 -5.215 -3.509 1.00 0.00 N ATOM 674 CA GLY A 41 10.789 -6.152 -2.490 1.00 0.00 C ATOM 675 C GLY A 41 9.496 -5.657 -1.827 1.00 0.00 C ATOM 676 O GLY A 41 9.091 -4.507 -2.014 1.00 0.00 O ATOM 0 H GLY A 41 10.492 -4.630 -3.867 1.00 0.00 H new ATOM 0 HA2 GLY A 41 10.619 -7.130 -2.940 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.564 -6.279 -1.734 1.00 0.00 H new ATOM 680 N GLY A 42 8.855 -6.537 -1.042 1.00 0.00 N ATOM 681 CA GLY A 42 7.622 -6.262 -0.314 1.00 0.00 C ATOM 682 C GLY A 42 6.537 -7.300 -0.622 1.00 0.00 C ATOM 683 O GLY A 42 6.771 -8.501 -0.490 1.00 0.00 O ATOM 0 H GLY A 42 9.197 -7.487 -0.897 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.826 -6.255 0.757 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.259 -5.268 -0.576 1.00 0.00 H new ATOM 687 N ASN A 43 5.347 -6.821 -1.020 1.00 0.00 N ATOM 688 CA ASN A 43 4.167 -7.611 -1.348 1.00 0.00 C ATOM 689 C ASN A 43 3.495 -6.994 -2.580 1.00 0.00 C ATOM 690 O ASN A 43 4.046 -7.088 -3.678 1.00 0.00 O ATOM 691 CB ASN A 43 3.243 -7.722 -0.113 1.00 0.00 C ATOM 692 CG ASN A 43 3.891 -8.487 1.046 1.00 0.00 C ATOM 693 OD1 ASN A 43 4.284 -7.894 2.048 1.00 0.00 O ATOM 694 ND2 ASN A 43 4.005 -9.812 0.912 1.00 0.00 N ATOM 0 H ASN A 43 5.182 -5.820 -1.124 1.00 0.00 H new ATOM 0 HA ASN A 43 4.433 -8.636 -1.606 1.00 0.00 H new ATOM 0 HB2 ASN A 43 2.973 -6.721 0.224 1.00 0.00 H new ATOM 0 HB3 ASN A 43 2.318 -8.222 -0.401 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.430 -10.365 1.656 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.667 -10.270 0.065 1.00 0.00 H new ATOM 701 N SER A 44 2.323 -6.367 -2.406 1.00 0.00 N ATOM 702 CA SER A 44 1.545 -5.755 -3.486 1.00 0.00 C ATOM 703 C SER A 44 0.682 -4.558 -3.049 1.00 0.00 C ATOM 704 O SER A 44 0.293 -3.789 -3.929 1.00 0.00 O ATOM 705 CB SER A 44 0.649 -6.829 -4.108 1.00 0.00 C ATOM 706 OG SER A 44 1.397 -7.850 -4.736 1.00 0.00 O ATOM 0 H SER A 44 1.883 -6.271 -1.491 1.00 0.00 H new ATOM 0 HA SER A 44 2.263 -5.356 -4.203 1.00 0.00 H new ATOM 0 HB2 SER A 44 0.018 -7.267 -3.334 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.016 -6.367 -4.838 1.00 0.00 H new ATOM 0 HG SER A 44 0.787 -8.515 -5.118 1.00 0.00 H new ATOM 712 N ASN A 45 0.367 -4.368 -1.749 1.00 0.00 N ATOM 713 CA ASN A 45 -0.448 -3.236 -1.254 1.00 0.00 C ATOM 714 C ASN A 45 0.210 -1.843 -1.376 1.00 0.00 C ATOM 715 O ASN A 45 -0.128 -0.902 -0.659 1.00 0.00 O ATOM 716 CB ASN A 45 -0.891 -3.525 0.198 1.00 0.00 C ATOM 717 CG ASN A 45 -1.961 -2.564 0.749 1.00 0.00 C ATOM 718 OD1 ASN A 45 -2.757 -2.001 -0.002 1.00 0.00 O ATOM 719 ND2 ASN A 45 -1.988 -2.375 2.072 1.00 0.00 N ATOM 0 H ASN A 45 0.673 -5.000 -1.009 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.313 -3.173 -1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.276 -4.543 0.250 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.015 -3.482 0.846 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -2.681 -1.750 2.484 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.315 -2.855 2.670 1.00 0.00 H new ATOM 726 N ARG A 46 1.168 -1.719 -2.288 1.00 0.00 N ATOM 727 CA ARG A 46 1.934 -0.554 -2.645 1.00 0.00 C ATOM 728 C ARG A 46 1.195 0.159 -3.786 1.00 0.00 C ATOM 729 O ARG A 46 1.292 -0.272 -4.935 1.00 0.00 O ATOM 730 CB ARG A 46 3.305 -1.107 -3.030 1.00 0.00 C ATOM 731 CG ARG A 46 4.421 -0.056 -3.147 1.00 0.00 C ATOM 732 CD ARG A 46 4.217 1.006 -4.233 1.00 0.00 C ATOM 733 NE ARG A 46 4.159 0.405 -5.572 1.00 0.00 N ATOM 734 CZ ARG A 46 4.457 1.025 -6.728 1.00 0.00 C ATOM 735 NH1 ARG A 46 4.825 2.315 -6.754 1.00 0.00 N ATOM 736 NH2 ARG A 46 4.386 0.338 -7.877 1.00 0.00 N ATOM 0 H ARG A 46 1.448 -2.524 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 46 2.056 0.190 -1.858 1.00 0.00 H new ATOM 0 HB2 ARG A 46 3.602 -1.849 -2.289 1.00 0.00 H new ATOM 0 HB3 ARG A 46 3.215 -1.627 -3.984 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.524 0.448 -2.186 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.362 -0.571 -3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.295 1.553 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.031 1.729 -4.193 1.00 0.00 H new ATOM 0 HE ARG A 46 3.866 -0.570 -5.631 1.00 0.00 H new ATOM 0 HH11 ARG A 46 4.883 2.846 -5.885 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.046 2.764 -7.643 1.00 0.00 H new ATOM 0 HH21 ARG A 46 4.108 -0.643 -7.868 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.609 0.797 -8.760 1.00 0.00 H new ATOM 750 N PHE A 47 0.460 1.237 -3.483 1.00 0.00 N ATOM 751 CA PHE A 47 -0.315 2.014 -4.425 1.00 0.00 C ATOM 752 C PHE A 47 0.221 3.447 -4.537 1.00 0.00 C ATOM 753 O PHE A 47 0.545 4.074 -3.534 1.00 0.00 O ATOM 754 CB PHE A 47 -1.758 1.975 -3.921 1.00 0.00 C ATOM 755 CG PHE A 47 -2.474 0.683 -4.283 1.00 0.00 C ATOM 756 CD1 PHE A 47 -2.995 0.505 -5.586 1.00 0.00 C ATOM 757 CD2 PHE A 47 -2.584 -0.363 -3.337 1.00 0.00 C ATOM 758 CE1 PHE A 47 -3.637 -0.703 -5.934 1.00 0.00 C ATOM 759 CE2 PHE A 47 -3.220 -1.572 -3.688 1.00 0.00 C ATOM 760 CZ PHE A 47 -3.755 -1.739 -4.983 1.00 0.00 C ATOM 0 H PHE A 47 0.395 1.596 -2.531 1.00 0.00 H new ATOM 0 HA PHE A 47 -0.250 1.602 -5.432 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -1.763 2.097 -2.838 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -2.307 2.819 -4.339 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.901 1.295 -6.316 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.180 -0.236 -2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -4.038 -0.834 -6.928 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -3.298 -2.371 -2.965 1.00 0.00 H new ATOM 0 HZ PHE A 47 -4.255 -2.660 -5.246 1.00 0.00 H new ATOM 770 N LYS A 48 0.301 3.954 -5.775 1.00 0.00 N ATOM 771 CA LYS A 48 0.762 5.270 -6.166 1.00 0.00 C ATOM 772 C LYS A 48 -0.318 6.334 -5.947 1.00 0.00 C ATOM 773 O LYS A 48 -0.023 7.390 -5.390 1.00 0.00 O ATOM 774 CB LYS A 48 1.128 5.197 -7.651 1.00 0.00 C ATOM 775 CG LYS A 48 2.425 4.418 -7.912 1.00 0.00 C ATOM 776 CD LYS A 48 2.792 4.559 -9.393 1.00 0.00 C ATOM 777 CE LYS A 48 4.068 3.786 -9.746 1.00 0.00 C ATOM 778 NZ LYS A 48 4.411 3.928 -11.172 1.00 0.00 N ATOM 0 H LYS A 48 0.020 3.401 -6.585 1.00 0.00 H new ATOM 0 HA LYS A 48 1.620 5.556 -5.557 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.311 4.726 -8.198 1.00 0.00 H new ATOM 0 HB3 LYS A 48 1.233 6.208 -8.044 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.229 4.802 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.293 3.367 -7.653 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.967 4.196 -10.007 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.929 5.613 -9.634 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.894 4.148 -9.135 1.00 0.00 H new ATOM 0 HE3 LYS A 48 3.933 2.731 -9.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.279 3.392 -11.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.632 3.560 -11.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.564 4.932 -11.394 1.00 0.00 H new ATOM 792 N THR A 49 -1.545 6.079 -6.425 1.00 0.00 N ATOM 793 CA THR A 49 -2.697 6.972 -6.302 1.00 0.00 C ATOM 794 C THR A 49 -3.709 6.322 -5.341 1.00 0.00 C ATOM 795 O THR A 49 -3.849 5.099 -5.286 1.00 0.00 O ATOM 796 CB THR A 49 -3.275 7.326 -7.694 1.00 0.00 C ATOM 797 OG1 THR A 49 -3.053 6.306 -8.650 1.00 0.00 O ATOM 798 CG2 THR A 49 -2.622 8.608 -8.232 1.00 0.00 C ATOM 0 H THR A 49 -1.765 5.217 -6.923 1.00 0.00 H new ATOM 0 HA THR A 49 -2.407 7.931 -5.874 1.00 0.00 H new ATOM 0 HB THR A 49 -4.348 7.455 -7.552 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.557 6.507 -9.466 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.038 8.845 -9.211 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.818 9.432 -7.546 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.546 8.458 -8.321 1.00 0.00 H new ATOM 806 N ILE A 50 -4.405 7.169 -4.569 1.00 0.00 N ATOM 807 CA ILE A 50 -5.374 6.786 -3.544 1.00 0.00 C ATOM 808 C ILE A 50 -6.646 6.134 -4.087 1.00 0.00 C ATOM 809 O ILE A 50 -7.182 5.210 -3.482 1.00 0.00 O ATOM 810 CB ILE A 50 -5.698 8.018 -2.658 1.00 0.00 C ATOM 811 CG1 ILE A 50 -4.413 8.612 -2.036 1.00 0.00 C ATOM 812 CG2 ILE A 50 -6.677 7.645 -1.530 1.00 0.00 C ATOM 813 CD1 ILE A 50 -4.667 9.890 -1.223 1.00 0.00 C ATOM 0 H ILE A 50 -4.300 8.180 -4.649 1.00 0.00 H new ATOM 0 HA ILE A 50 -4.906 6.006 -2.943 1.00 0.00 H new ATOM 0 HB ILE A 50 -6.160 8.765 -3.304 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.951 7.865 -1.391 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -3.700 8.831 -2.831 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -6.887 8.527 -0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -7.605 7.272 -1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -6.233 6.872 -0.903 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.725 10.255 -0.814 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -5.101 10.652 -1.870 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -5.356 9.671 -0.407 1.00 0.00 H new ATOM 825 N GLU A 51 -7.120 6.604 -5.232 1.00 0.00 N ATOM 826 CA GLU A 51 -8.322 6.157 -5.907 1.00 0.00 C ATOM 827 C GLU A 51 -8.126 4.732 -6.389 1.00 0.00 C ATOM 828 O GLU A 51 -8.937 3.842 -6.158 1.00 0.00 O ATOM 829 CB GLU A 51 -8.557 7.126 -7.070 1.00 0.00 C ATOM 830 CG GLU A 51 -8.616 8.603 -6.641 1.00 0.00 C ATOM 831 CD GLU A 51 -7.342 9.263 -6.100 1.00 0.00 C ATOM 832 OE1 GLU A 51 -6.264 8.998 -6.677 1.00 0.00 O ATOM 833 OE2 GLU A 51 -7.470 10.036 -5.125 1.00 0.00 O ATOM 0 H GLU A 51 -6.646 7.350 -5.741 1.00 0.00 H new ATOM 0 HA GLU A 51 -9.190 6.155 -5.248 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.760 7.001 -7.803 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.491 6.863 -7.567 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -8.950 9.184 -7.501 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -9.387 8.695 -5.876 1.00 0.00 H new ATOM 840 N GLU A 52 -6.989 4.589 -7.053 1.00 0.00 N ATOM 841 CA GLU A 52 -6.360 3.421 -7.631 1.00 0.00 C ATOM 842 C GLU A 52 -6.244 2.308 -6.584 1.00 0.00 C ATOM 843 O GLU A 52 -6.375 1.129 -6.911 1.00 0.00 O ATOM 844 CB GLU A 52 -5.002 3.917 -8.169 1.00 0.00 C ATOM 845 CG GLU A 52 -5.082 4.134 -9.690 1.00 0.00 C ATOM 846 CD GLU A 52 -6.126 5.191 -10.071 1.00 0.00 C ATOM 847 OE1 GLU A 52 -5.820 6.389 -9.884 1.00 0.00 O ATOM 848 OE2 GLU A 52 -7.217 4.785 -10.529 1.00 0.00 O ATOM 0 H GLU A 52 -6.408 5.411 -7.219 1.00 0.00 H new ATOM 0 HA GLU A 52 -6.936 2.976 -8.442 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.725 4.848 -7.675 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -4.223 3.190 -7.938 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -4.105 4.440 -10.063 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -5.328 3.191 -10.177 1.00 0.00 H new ATOM 855 N CYS A 53 -6.000 2.695 -5.327 1.00 0.00 N ATOM 856 CA CYS A 53 -5.932 1.813 -4.176 1.00 0.00 C ATOM 857 C CYS A 53 -7.372 1.392 -3.881 1.00 0.00 C ATOM 858 O CYS A 53 -7.680 0.199 -3.881 1.00 0.00 O ATOM 859 CB CYS A 53 -5.327 2.587 -3.005 1.00 0.00 C ATOM 860 SG CYS A 53 -4.700 1.659 -1.580 1.00 0.00 S ATOM 0 H CYS A 53 -5.839 3.672 -5.083 1.00 0.00 H new ATOM 0 HA CYS A 53 -5.311 0.934 -4.350 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.506 3.188 -3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -6.085 3.281 -2.640 1.00 0.00 H new ATOM 865 N ARG A 54 -8.253 2.395 -3.690 1.00 0.00 N ATOM 866 CA ARG A 54 -9.667 2.157 -3.406 1.00 0.00 C ATOM 867 C ARG A 54 -10.364 1.284 -4.470 1.00 0.00 C ATOM 868 O ARG A 54 -11.361 0.658 -4.117 1.00 0.00 O ATOM 869 CB ARG A 54 -10.457 3.464 -3.222 1.00 0.00 C ATOM 870 CG ARG A 54 -10.016 4.332 -2.029 1.00 0.00 C ATOM 871 CD ARG A 54 -11.209 5.118 -1.460 1.00 0.00 C ATOM 872 NE ARG A 54 -11.833 5.983 -2.475 1.00 0.00 N ATOM 873 CZ ARG A 54 -11.329 7.130 -2.969 1.00 0.00 C ATOM 874 NH1 ARG A 54 -10.191 7.657 -2.494 1.00 0.00 N ATOM 875 NH2 ARG A 54 -11.979 7.759 -3.958 1.00 0.00 N ATOM 0 H ARG A 54 -7.999 3.382 -3.730 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.669 1.607 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.369 4.055 -4.134 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -11.512 3.219 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.586 3.700 -1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -9.235 5.024 -2.345 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.951 4.420 -1.072 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -10.875 5.727 -0.620 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.737 5.684 -2.840 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -9.687 7.188 -1.742 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.830 8.527 -2.885 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.845 7.368 -4.328 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -11.607 8.628 -4.340 1.00 0.00 H new ATOM 889 N ARG A 55 -9.893 1.221 -5.736 1.00 0.00 N ATOM 890 CA ARG A 55 -10.497 0.403 -6.795 1.00 0.00 C ATOM 891 C ARG A 55 -10.895 -1.006 -6.330 1.00 0.00 C ATOM 892 O ARG A 55 -12.000 -1.466 -6.618 1.00 0.00 O ATOM 893 CB ARG A 55 -9.478 0.225 -7.930 1.00 0.00 C ATOM 894 CG ARG A 55 -9.210 1.507 -8.724 1.00 0.00 C ATOM 895 CD ARG A 55 -10.298 1.872 -9.739 1.00 0.00 C ATOM 896 NE ARG A 55 -9.931 3.102 -10.458 1.00 0.00 N ATOM 897 CZ ARG A 55 -10.681 3.735 -11.377 1.00 0.00 C ATOM 898 NH1 ARG A 55 -11.892 3.275 -11.727 1.00 0.00 N ATOM 899 NH2 ARG A 55 -10.205 4.848 -11.954 1.00 0.00 N ATOM 0 H ARG A 55 -9.075 1.744 -6.047 1.00 0.00 H new ATOM 0 HA ARG A 55 -11.398 0.929 -7.110 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -8.539 -0.135 -7.510 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -9.838 -0.546 -8.612 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -9.094 2.334 -8.024 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -8.262 1.400 -9.251 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.433 1.055 -10.447 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.250 2.012 -9.228 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.023 3.513 -10.239 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.261 2.429 -11.293 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -12.444 3.772 -12.427 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -9.285 5.204 -11.694 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.763 5.339 -12.653 1.00 0.00 H new ATOM 913 N THR A 56 -9.973 -1.671 -5.621 1.00 0.00 N ATOM 914 CA THR A 56 -10.105 -3.030 -5.111 1.00 0.00 C ATOM 915 C THR A 56 -9.996 -3.079 -3.579 1.00 0.00 C ATOM 916 O THR A 56 -10.715 -3.862 -2.963 1.00 0.00 O ATOM 917 CB THR A 56 -9.060 -3.923 -5.820 1.00 0.00 C ATOM 918 OG1 THR A 56 -9.362 -5.285 -5.595 1.00 0.00 O ATOM 919 CG2 THR A 56 -7.610 -3.660 -5.378 1.00 0.00 C ATOM 0 H THR A 56 -9.075 -1.251 -5.380 1.00 0.00 H new ATOM 0 HA THR A 56 -11.100 -3.414 -5.335 1.00 0.00 H new ATOM 0 HB THR A 56 -9.122 -3.671 -6.879 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.177 -5.800 -6.408 1.00 0.00 H new ATOM 0 HG21 THR A 56 -6.938 -4.325 -5.920 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.346 -2.624 -5.592 1.00 0.00 H new ATOM 0 HG23 THR A 56 -7.517 -3.844 -4.308 1.00 0.00 H new ATOM 927 N CYS A 57 -9.138 -2.259 -2.942 1.00 0.00 N ATOM 928 CA CYS A 57 -8.959 -2.233 -1.507 1.00 0.00 C ATOM 929 C CYS A 57 -10.233 -1.784 -0.801 1.00 0.00 C ATOM 930 O CYS A 57 -10.518 -2.239 0.306 1.00 0.00 O ATOM 931 CB CYS A 57 -7.781 -1.313 -1.181 1.00 0.00 C ATOM 932 SG CYS A 57 -6.153 -1.746 -1.870 1.00 0.00 S ATOM 0 H CYS A 57 -8.546 -1.590 -3.434 1.00 0.00 H new ATOM 0 HA CYS A 57 -8.742 -3.238 -1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -8.034 -0.310 -1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -7.684 -1.264 -0.096 1.00 0.00 H new ATOM 937 N ILE A 58 -10.976 -0.896 -1.469 1.00 0.00 N ATOM 938 CA ILE A 58 -12.253 -0.355 -1.014 1.00 0.00 C ATOM 939 C ILE A 58 -13.342 -0.749 -2.033 1.00 0.00 C ATOM 940 O ILE A 58 -13.052 -1.271 -3.113 1.00 0.00 O ATOM 941 CB ILE A 58 -12.187 1.171 -0.756 1.00 0.00 C ATOM 942 CG1 ILE A 58 -10.919 1.622 0.002 1.00 0.00 C ATOM 943 CG2 ILE A 58 -13.396 1.662 0.067 1.00 0.00 C ATOM 944 CD1 ILE A 58 -10.787 1.119 1.426 1.00 0.00 C ATOM 0 H ILE A 58 -10.691 -0.523 -2.374 1.00 0.00 H new ATOM 0 HA ILE A 58 -12.507 -0.786 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 58 -12.181 1.608 -1.755 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -10.046 1.294 -0.562 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -10.897 2.712 0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -13.314 2.737 0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -14.317 1.445 -0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -13.412 1.151 1.030 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -9.862 1.497 1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -11.634 1.469 2.016 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -10.770 0.029 1.427 1.00 0.00 H new ATOM 956 N ARG A 59 -14.614 -0.525 -1.679 1.00 0.00 N ATOM 957 CA ARG A 59 -15.778 -0.816 -2.510 1.00 0.00 C ATOM 958 C ARG A 59 -15.771 -0.008 -3.814 1.00 0.00 C ATOM 959 O ARG A 59 -16.119 -0.526 -4.876 1.00 0.00 O ATOM 960 CB ARG A 59 -17.047 -0.587 -1.668 1.00 0.00 C ATOM 961 CG ARG A 59 -18.343 -1.052 -2.351 1.00 0.00 C ATOM 962 CD ARG A 59 -19.035 0.050 -3.166 1.00 0.00 C ATOM 963 NE ARG A 59 -20.257 -0.448 -3.815 1.00 0.00 N ATOM 964 CZ ARG A 59 -21.069 0.278 -4.605 1.00 0.00 C ATOM 965 NH1 ARG A 59 -20.814 1.570 -4.867 1.00 0.00 N ATOM 966 NH2 ARG A 59 -22.154 -0.300 -5.140 1.00 0.00 N ATOM 0 H ARG A 59 -14.864 -0.123 -0.776 1.00 0.00 H new ATOM 0 HA ARG A 59 -15.752 -1.859 -2.827 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -16.940 -1.112 -0.719 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -17.131 0.475 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -18.117 -1.891 -3.008 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -19.033 -1.419 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -19.284 0.886 -2.512 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -18.349 0.430 -3.923 1.00 0.00 H new ATOM 0 HE ARG A 59 -20.510 -1.423 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -19.992 2.019 -4.464 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -21.443 2.102 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -22.357 -1.281 -4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -22.776 0.241 -5.740 1.00 0.00 H new ATOM 980 N LYS A 60 -15.352 1.254 -3.711 1.00 0.00 N ATOM 981 CA LYS A 60 -15.252 2.227 -4.795 1.00 0.00 C ATOM 982 C LYS A 60 -13.958 1.957 -5.582 1.00 0.00 C ATOM 983 O LYS A 60 -12.988 2.726 -5.407 1.00 0.00 O ATOM 984 CB LYS A 60 -15.299 3.665 -4.229 1.00 0.00 C ATOM 985 CG LYS A 60 -16.685 4.131 -3.746 1.00 0.00 C ATOM 986 CD LYS A 60 -17.170 3.430 -2.469 1.00 0.00 C ATOM 987 CE LYS A 60 -18.452 4.080 -1.934 1.00 0.00 C ATOM 988 NZ LYS A 60 -18.931 3.409 -0.712 1.00 0.00 N ATOM 989 OXT LYS A 60 -13.960 0.973 -6.355 1.00 0.00 O ATOM 0 H LYS A 60 -15.057 1.645 -2.816 1.00 0.00 H new ATOM 0 HA LYS A 60 -16.098 2.127 -5.475 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -14.599 3.734 -3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -14.949 4.353 -4.998 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -16.654 5.206 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -17.412 3.960 -4.540 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -17.353 2.376 -2.676 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -16.391 3.475 -1.708 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -18.266 5.133 -1.723 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -19.227 4.041 -2.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -19.799 3.874 -0.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -19.132 2.410 -0.920 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -18.200 3.469 0.026 1.00 0.00 H new