USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 496 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 24 THR OG1 : rot 79:sc= 1.07 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.027 K(o=1,f=-8.2!) USER MOD Single : A 10 TYR OH : rot -173:sc= 1.22 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.149 USER MOD Single : A 16 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-4.6!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -8.13! C(o=-8.1!,f=-15!) USER MOD Single : A 29 ASN : amide:sc= -0.0124 K(o=-0.012,f=-0.75) USER MOD Single : A 35 ASN : amide:sc= -2.63! C(o=-2.6!,f=-5.6!) USER MOD Single : A 41 THR OG1 : rot -65:sc= 0.886 USER MOD Single : A 42 LYS NZ :NH3+ -115:sc= 0.448 (180deg=-0.0337) USER MOD Single : A 43 LYS NZ :NH3+ -168:sc=-0.00393 (180deg=-0.149) USER MOD Single : A 44 LYS NZ :NH3+ 151:sc= -1.73! (180deg=-3.77!) USER MOD Single : A 46 SER OG : rot 41:sc= 0.0725 USER MOD Single : A 50 ASN :FLIP amide:sc= -4.43! C(o=-8.6!,f=-4.4!) USER MOD Single : A 52 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0647) USER MOD Single : A 53 GLN : amide:sc= -6.25! C(o=-6.2!,f=-5.8!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0571 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot -82:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.506 -2.623 4.683 1.00 0.00 N ATOM 71 CA CYS A 6 8.879 -3.757 4.012 1.00 0.00 C ATOM 72 C CYS A 6 8.441 -4.867 4.964 1.00 0.00 C ATOM 73 O CYS A 6 9.116 -5.180 5.945 1.00 0.00 O ATOM 74 CB CYS A 6 9.879 -4.365 3.043 1.00 0.00 C ATOM 75 SG CYS A 6 11.405 -4.941 3.863 1.00 0.00 S ATOM 0 HA CYS A 6 7.989 -3.368 3.517 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.412 -5.203 2.526 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.137 -3.626 2.284 1.00 0.00 H new ATOM 80 N CYS A 7 7.303 -5.466 4.655 1.00 0.00 N ATOM 81 CA CYS A 7 6.857 -6.651 5.359 1.00 0.00 C ATOM 82 C CYS A 7 7.710 -7.834 4.931 1.00 0.00 C ATOM 83 O CYS A 7 7.855 -8.094 3.737 1.00 0.00 O ATOM 84 CB CYS A 7 5.382 -6.929 5.069 1.00 0.00 C ATOM 85 SG CYS A 7 4.689 -8.326 6.012 1.00 0.00 S ATOM 0 H CYS A 7 6.672 -5.148 3.919 1.00 0.00 H new ATOM 0 HA CYS A 7 6.964 -6.492 6.432 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.804 -6.032 5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.264 -7.129 4.004 1.00 0.00 H new ATOM 90 N LEU A 8 8.274 -8.551 5.892 1.00 0.00 N ATOM 91 CA LEU A 8 9.199 -9.640 5.593 1.00 0.00 C ATOM 92 C LEU A 8 8.439 -10.913 5.245 1.00 0.00 C ATOM 93 O LEU A 8 8.772 -12.001 5.713 1.00 0.00 O ATOM 94 CB LEU A 8 10.123 -9.885 6.783 1.00 0.00 C ATOM 95 CG LEU A 8 11.012 -8.700 7.166 1.00 0.00 C ATOM 96 CD1 LEU A 8 11.856 -9.034 8.383 1.00 0.00 C ATOM 97 CD2 LEU A 8 11.903 -8.290 6.004 1.00 0.00 C ATOM 0 H LEU A 8 8.109 -8.400 6.887 1.00 0.00 H new ATOM 0 HA LEU A 8 9.801 -9.354 4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 8 9.515 -10.158 7.646 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.760 -10.740 6.559 1.00 0.00 H new ATOM 0 HG LEU A 8 10.362 -7.860 7.413 1.00 0.00 H new ATOM 0 HD11 LEU A 8 12.481 -8.178 8.639 1.00 0.00 H new ATOM 0 HD12 LEU A 8 11.204 -9.271 9.224 1.00 0.00 H new ATOM 0 HD13 LEU A 8 12.490 -9.893 8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.525 -7.446 6.302 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.540 -9.128 5.721 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.284 -8.002 5.155 1.00 0.00 H new ATOM 109 N GLY A 9 7.431 -10.764 4.411 1.00 0.00 N ATOM 110 CA GLY A 9 6.622 -11.881 3.996 1.00 0.00 C ATOM 111 C GLY A 9 5.359 -11.402 3.325 1.00 0.00 C ATOM 112 O GLY A 9 4.948 -10.261 3.525 1.00 0.00 O ATOM 0 H GLY A 9 7.154 -9.870 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 9 7.188 -12.512 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.370 -12.496 4.860 1.00 0.00 H new ATOM 116 N TYR A 10 4.753 -12.245 2.509 1.00 0.00 N ATOM 117 CA TYR A 10 3.523 -11.878 1.828 1.00 0.00 C ATOM 118 C TYR A 10 2.427 -12.879 2.136 1.00 0.00 C ATOM 119 O TYR A 10 2.694 -13.989 2.598 1.00 0.00 O ATOM 120 CB TYR A 10 3.719 -11.806 0.313 1.00 0.00 C ATOM 121 CG TYR A 10 4.786 -10.842 -0.147 1.00 0.00 C ATOM 122 CD1 TYR A 10 6.128 -11.140 0.023 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.450 -9.641 -0.759 1.00 0.00 C ATOM 124 CE1 TYR A 10 7.114 -10.271 -0.396 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.429 -8.766 -1.185 1.00 0.00 C ATOM 126 CZ TYR A 10 6.759 -9.085 -1.003 1.00 0.00 C ATOM 127 OH TYR A 10 7.735 -8.212 -1.425 1.00 0.00 O ATOM 0 H TYR A 10 5.090 -13.185 2.302 1.00 0.00 H new ATOM 0 HA TYR A 10 3.236 -10.891 2.191 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.968 -12.802 -0.054 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.772 -11.524 -0.148 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.408 -12.071 0.493 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.410 -9.389 -0.903 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.155 -10.518 -0.250 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.155 -7.835 -1.659 1.00 0.00 H new ATOM 0 HH TYR A 10 7.318 -7.381 -1.736 1.00 0.00 H new ATOM 137 N THR A 11 1.198 -12.477 1.886 1.00 0.00 N ATOM 138 CA THR A 11 0.055 -13.339 2.091 1.00 0.00 C ATOM 139 C THR A 11 -0.251 -14.130 0.819 1.00 0.00 C ATOM 140 O THR A 11 0.492 -14.052 -0.157 1.00 0.00 O ATOM 141 CB THR A 11 -1.174 -12.502 2.506 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.202 -13.349 3.040 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.727 -11.705 1.325 1.00 0.00 C ATOM 0 H THR A 11 0.965 -11.547 1.537 1.00 0.00 H new ATOM 0 HA THR A 11 0.288 -14.043 2.890 1.00 0.00 H new ATOM 0 HB THR A 11 -0.850 -11.800 3.275 1.00 0.00 H new ATOM 0 HG1 THR A 11 -2.973 -12.803 3.300 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.592 -11.126 1.650 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.958 -11.029 0.950 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.026 -12.390 0.532 1.00 0.00 H new ATOM 151 N ASP A 12 -1.333 -14.893 0.843 1.00 0.00 N ATOM 152 CA ASP A 12 -1.785 -15.637 -0.328 1.00 0.00 C ATOM 153 C ASP A 12 -3.310 -15.676 -0.359 1.00 0.00 C ATOM 154 O ASP A 12 -3.919 -16.614 -0.868 1.00 0.00 O ATOM 155 CB ASP A 12 -1.184 -17.055 -0.340 1.00 0.00 C ATOM 156 CG ASP A 12 -1.454 -17.845 0.930 1.00 0.00 C ATOM 157 OD1 ASP A 12 -0.760 -17.608 1.944 1.00 0.00 O ATOM 158 OD2 ASP A 12 -2.326 -18.735 0.912 1.00 0.00 O ATOM 0 H ASP A 12 -1.921 -15.015 1.668 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.437 -15.130 -1.228 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.588 -17.604 -1.191 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.107 -16.982 -0.490 1.00 0.00 H new ATOM 163 N ARG A 13 -3.916 -14.619 0.166 1.00 0.00 N ATOM 164 CA ARG A 13 -5.369 -14.500 0.220 1.00 0.00 C ATOM 165 C ARG A 13 -5.929 -13.876 -1.046 1.00 0.00 C ATOM 166 O ARG A 13 -5.202 -13.588 -1.997 1.00 0.00 O ATOM 167 CB ARG A 13 -5.787 -13.602 1.379 1.00 0.00 C ATOM 168 CG ARG A 13 -5.450 -14.132 2.765 1.00 0.00 C ATOM 169 CD ARG A 13 -6.262 -15.369 3.115 1.00 0.00 C ATOM 170 NE ARG A 13 -6.251 -15.643 4.554 1.00 0.00 N ATOM 171 CZ ARG A 13 -6.656 -16.786 5.096 1.00 0.00 C ATOM 172 NH1 ARG A 13 -7.077 -17.778 4.323 1.00 0.00 N ATOM 173 NH2 ARG A 13 -6.651 -16.937 6.418 1.00 0.00 N ATOM 0 H ARG A 13 -3.418 -13.823 0.565 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.758 -15.511 0.342 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.311 -12.630 1.254 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -6.863 -13.440 1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.387 -14.370 2.814 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.637 -13.354 3.506 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -7.290 -15.235 2.779 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -5.861 -16.229 2.579 1.00 0.00 H new ATOM 0 HE ARG A 13 -5.911 -14.911 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.090 -17.664 3.309 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.387 -18.655 4.742 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -6.336 -16.174 7.017 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -6.962 -17.816 6.832 1.00 0.00 H new ATOM 187 N ILE A 14 -7.239 -13.677 -1.026 1.00 0.00 N ATOM 188 CA ILE A 14 -7.924 -12.835 -1.990 1.00 0.00 C ATOM 189 C ILE A 14 -8.726 -11.774 -1.231 1.00 0.00 C ATOM 190 O ILE A 14 -9.937 -11.902 -1.034 1.00 0.00 O ATOM 191 CB ILE A 14 -8.866 -13.644 -2.916 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.086 -14.718 -3.675 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.577 -12.723 -3.901 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.244 -14.165 -4.798 1.00 0.00 C ATOM 0 H ILE A 14 -7.859 -14.099 -0.335 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.174 -12.369 -2.629 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.614 -14.131 -2.291 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.442 -15.251 -2.976 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.787 -15.447 -4.081 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.233 -13.312 -4.541 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.168 -11.990 -3.352 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -8.839 -12.207 -4.515 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.718 -14.981 -5.294 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -7.886 -13.657 -5.518 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.519 -13.458 -4.395 1.00 0.00 H new ATOM 206 N LEU A 15 -8.029 -10.750 -0.756 1.00 0.00 N ATOM 207 CA LEU A 15 -8.663 -9.686 0.011 1.00 0.00 C ATOM 208 C LEU A 15 -9.453 -8.781 -0.911 1.00 0.00 C ATOM 209 O LEU A 15 -9.170 -8.697 -2.096 1.00 0.00 O ATOM 210 CB LEU A 15 -7.626 -8.850 0.778 1.00 0.00 C ATOM 211 CG LEU A 15 -6.981 -9.517 1.997 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.002 -10.315 2.791 1.00 0.00 C ATOM 213 CD2 LEU A 15 -5.809 -10.385 1.573 1.00 0.00 C ATOM 0 H LEU A 15 -7.024 -10.634 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.331 -10.153 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.834 -8.567 0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.106 -7.928 1.107 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.600 -8.733 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.515 -10.777 3.650 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.794 -9.651 3.137 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.431 -11.091 2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.364 -10.850 2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.158 -11.160 0.890 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.063 -9.769 1.072 1.00 0.00 H new ATOM 225 N HIS A 16 -10.471 -8.136 -0.381 1.00 0.00 N ATOM 226 CA HIS A 16 -11.295 -7.243 -1.185 1.00 0.00 C ATOM 227 C HIS A 16 -11.507 -5.929 -0.472 1.00 0.00 C ATOM 228 O HIS A 16 -11.149 -5.796 0.697 1.00 0.00 O ATOM 229 CB HIS A 16 -12.655 -7.866 -1.461 1.00 0.00 C ATOM 230 CG HIS A 16 -12.604 -9.154 -2.185 1.00 0.00 C ATOM 231 ND1 HIS A 16 -13.617 -10.065 -2.117 1.00 0.00 N ATOM 232 CD2 HIS A 16 -11.666 -9.686 -2.997 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.308 -11.104 -2.843 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.132 -10.907 -3.402 1.00 0.00 N ATOM 0 H HIS A 16 -10.751 -8.209 0.597 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.771 -7.073 -2.126 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.171 -8.017 -0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.252 -7.162 -2.040 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -14.479 -9.952 -1.583 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.725 -9.233 -3.275 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -13.920 -11.986 -2.966 1.00 0.00 H new ATOM 243 N PRO A 17 -12.139 -4.953 -1.147 1.00 0.00 N ATOM 244 CA PRO A 17 -12.641 -3.758 -0.477 1.00 0.00 C ATOM 245 C PRO A 17 -13.639 -4.179 0.599 1.00 0.00 C ATOM 246 O PRO A 17 -13.866 -3.481 1.582 1.00 0.00 O ATOM 247 CB PRO A 17 -13.338 -2.965 -1.591 1.00 0.00 C ATOM 248 CG PRO A 17 -13.524 -3.931 -2.717 1.00 0.00 C ATOM 249 CD PRO A 17 -12.409 -4.934 -2.597 1.00 0.00 C ATOM 0 HA PRO A 17 -11.864 -3.170 0.012 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.296 -2.570 -1.251 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -12.734 -2.112 -1.902 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.496 -4.420 -2.654 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.486 -3.420 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.707 -5.916 -2.966 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.531 -4.632 -3.168 1.00 0.00 H new ATOM 257 N LYS A 18 -14.197 -5.371 0.369 1.00 0.00 N ATOM 258 CA LYS A 18 -15.076 -6.079 1.298 1.00 0.00 C ATOM 259 C LYS A 18 -14.507 -6.102 2.718 1.00 0.00 C ATOM 260 O LYS A 18 -15.254 -6.048 3.689 1.00 0.00 O ATOM 261 CB LYS A 18 -15.244 -7.518 0.788 1.00 0.00 C ATOM 262 CG LYS A 18 -15.914 -7.608 -0.569 1.00 0.00 C ATOM 263 CD LYS A 18 -17.318 -8.170 -0.465 1.00 0.00 C ATOM 264 CE LYS A 18 -17.300 -9.644 -0.098 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.651 -10.258 -0.209 1.00 0.00 N ATOM 0 H LYS A 18 -14.043 -5.885 -0.498 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.034 -5.561 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.264 -7.991 0.732 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.830 -8.085 1.511 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.951 -6.618 -1.023 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.318 -8.239 -1.228 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.879 -7.614 0.286 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.836 -8.036 -1.415 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.606 -10.173 -0.751 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.931 -9.760 0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -18.597 -11.264 0.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.308 -9.770 0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.993 -10.170 -1.187 1.00 0.00 H new ATOM 279 N PHE A 19 -13.182 -6.180 2.836 1.00 0.00 N ATOM 280 CA PHE A 19 -12.545 -6.317 4.144 1.00 0.00 C ATOM 281 C PHE A 19 -11.503 -5.226 4.371 1.00 0.00 C ATOM 282 O PHE A 19 -10.871 -5.171 5.427 1.00 0.00 O ATOM 283 CB PHE A 19 -11.878 -7.692 4.265 1.00 0.00 C ATOM 284 CG PHE A 19 -12.752 -8.828 3.808 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.782 -9.297 4.609 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.550 -9.419 2.569 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.590 -10.333 4.184 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.357 -10.456 2.140 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.378 -10.913 2.949 1.00 0.00 C ATOM 0 H PHE A 19 -12.534 -6.151 2.049 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.321 -6.217 4.903 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.959 -7.693 3.679 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.594 -7.859 5.304 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.954 -8.847 5.576 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.753 -9.065 1.932 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -15.388 -10.690 4.818 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.189 -10.908 1.174 1.00 0.00 H new ATOM 0 HZ PHE A 19 -15.010 -11.723 2.616 1.00 0.00 H new ATOM 299 N ILE A 20 -11.336 -4.356 3.386 1.00 0.00 N ATOM 300 CA ILE A 20 -10.307 -3.323 3.448 1.00 0.00 C ATOM 301 C ILE A 20 -10.896 -2.006 3.949 1.00 0.00 C ATOM 302 O ILE A 20 -11.906 -1.525 3.432 1.00 0.00 O ATOM 303 CB ILE A 20 -9.616 -3.128 2.061 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.365 -4.015 1.928 1.00 0.00 C ATOM 305 CG2 ILE A 20 -9.233 -1.669 1.822 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.571 -5.467 2.307 1.00 0.00 C ATOM 0 H ILE A 20 -11.898 -4.343 2.535 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.546 -3.651 4.156 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.343 -3.426 1.306 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.013 -3.970 0.897 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.575 -3.600 2.553 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.755 -1.573 0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.129 -1.049 1.849 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -8.542 -1.342 2.599 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.636 -6.012 2.181 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -8.890 -5.530 3.347 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -9.336 -5.905 1.666 1.00 0.00 H new ATOM 318 N VAL A 21 -10.279 -1.448 4.985 1.00 0.00 N ATOM 319 CA VAL A 21 -10.669 -0.136 5.485 1.00 0.00 C ATOM 320 C VAL A 21 -9.506 0.838 5.354 1.00 0.00 C ATOM 321 O VAL A 21 -9.648 2.038 5.596 1.00 0.00 O ATOM 322 CB VAL A 21 -11.146 -0.183 6.956 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.382 -1.058 7.093 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.035 -0.676 7.873 1.00 0.00 C ATOM 0 H VAL A 21 -9.509 -1.883 5.493 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.509 0.202 4.879 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.409 0.831 7.258 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.701 -1.077 8.135 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.184 -0.654 6.476 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.148 -2.071 6.766 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.396 -0.700 8.901 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.732 -1.679 7.571 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.181 -0.003 7.804 1.00 0.00 H new ATOM 334 N GLY A 22 -8.353 0.309 4.963 1.00 0.00 N ATOM 335 CA GLY A 22 -7.187 1.133 4.764 1.00 0.00 C ATOM 336 C GLY A 22 -6.192 0.472 3.840 1.00 0.00 C ATOM 337 O GLY A 22 -6.173 -0.750 3.719 1.00 0.00 O ATOM 0 H GLY A 22 -8.209 -0.684 4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.487 2.095 4.349 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.714 1.334 5.725 1.00 0.00 H new ATOM 341 N PHE A 23 -5.385 1.273 3.179 1.00 0.00 N ATOM 342 CA PHE A 23 -4.377 0.785 2.262 1.00 0.00 C ATOM 343 C PHE A 23 -3.134 1.671 2.317 1.00 0.00 C ATOM 344 O PHE A 23 -3.219 2.898 2.308 1.00 0.00 O ATOM 345 CB PHE A 23 -4.984 0.746 0.872 1.00 0.00 C ATOM 346 CG PHE A 23 -4.016 1.046 -0.197 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.127 0.086 -0.628 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.990 2.300 -0.758 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.221 0.378 -1.610 1.00 0.00 C ATOM 350 CE2 PHE A 23 -3.089 2.600 -1.743 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.205 1.632 -2.166 1.00 0.00 C ATOM 0 H PHE A 23 -5.410 2.289 3.263 1.00 0.00 H new ATOM 0 HA PHE A 23 -4.058 -0.220 2.540 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.412 -0.241 0.698 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.804 1.462 0.821 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.146 -0.901 -0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.685 3.054 -0.419 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.522 -0.374 -1.946 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.071 3.586 -2.184 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.492 1.863 -2.944 1.00 0.00 H new ATOM 361 N THR A 24 -1.985 1.031 2.408 1.00 0.00 N ATOM 362 CA THR A 24 -0.712 1.722 2.385 1.00 0.00 C ATOM 363 C THR A 24 0.229 1.018 1.422 1.00 0.00 C ATOM 364 O THR A 24 0.508 -0.165 1.576 1.00 0.00 O ATOM 365 CB THR A 24 -0.067 1.773 3.785 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.983 2.360 4.720 1.00 0.00 O ATOM 367 CG2 THR A 24 1.227 2.576 3.762 1.00 0.00 C ATOM 0 H THR A 24 -1.908 0.018 2.500 1.00 0.00 H new ATOM 0 HA THR A 24 -0.891 2.746 2.058 1.00 0.00 H new ATOM 0 HB THR A 24 0.167 0.753 4.091 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.650 1.693 4.987 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.661 2.596 4.762 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.931 2.113 3.070 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.017 3.595 3.437 1.00 0.00 H new ATOM 375 N ARG A 25 0.701 1.730 0.419 1.00 0.00 N ATOM 376 CA ARG A 25 1.571 1.124 -0.573 1.00 0.00 C ATOM 377 C ARG A 25 3.023 1.180 -0.112 1.00 0.00 C ATOM 378 O ARG A 25 3.602 2.251 0.059 1.00 0.00 O ATOM 379 CB ARG A 25 1.393 1.805 -1.930 1.00 0.00 C ATOM 380 CG ARG A 25 1.712 3.295 -1.912 1.00 0.00 C ATOM 381 CD ARG A 25 1.191 4.011 -3.150 1.00 0.00 C ATOM 382 NE ARG A 25 1.645 3.384 -4.390 1.00 0.00 N ATOM 383 CZ ARG A 25 1.932 4.069 -5.501 1.00 0.00 C ATOM 384 NH1 ARG A 25 1.865 5.395 -5.499 1.00 0.00 N ATOM 385 NH2 ARG A 25 2.294 3.424 -6.606 1.00 0.00 N ATOM 0 H ARG A 25 0.501 2.719 0.268 1.00 0.00 H new ATOM 0 HA ARG A 25 1.295 0.076 -0.687 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.035 1.313 -2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.365 1.666 -2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.275 3.747 -1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.791 3.433 -1.842 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.101 4.021 -3.129 1.00 0.00 H new ATOM 0 HD3 ARG A 25 1.519 5.050 -3.130 1.00 0.00 H new ATOM 0 HE ARG A 25 1.748 2.369 -4.408 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.595 5.891 -4.650 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.084 5.918 -6.347 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.353 2.406 -6.606 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.513 3.948 -7.454 1.00 0.00 H new ATOM 399 N GLN A 26 3.587 0.016 0.139 1.00 0.00 N ATOM 400 CA GLN A 26 4.965 -0.095 0.540 1.00 0.00 C ATOM 401 C GLN A 26 5.809 -0.591 -0.633 1.00 0.00 C ATOM 402 O GLN A 26 5.565 -1.663 -1.182 1.00 0.00 O ATOM 403 CB GLN A 26 5.012 -1.039 1.724 1.00 0.00 C ATOM 404 CG GLN A 26 6.373 -1.500 2.154 1.00 0.00 C ATOM 405 CD GLN A 26 6.230 -2.646 3.116 1.00 0.00 C ATOM 406 OE1 GLN A 26 6.252 -3.808 2.716 1.00 0.00 O ATOM 407 NE2 GLN A 26 6.037 -2.337 4.385 1.00 0.00 N ATOM 0 H GLN A 26 3.099 -0.877 0.069 1.00 0.00 H new ATOM 0 HA GLN A 26 5.379 0.870 0.833 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.534 -0.548 2.572 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.413 -1.918 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.955 -1.810 1.286 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.915 -0.680 2.626 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.026 -1.359 4.676 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.899 -3.076 5.075 1.00 0.00 H new ATOM 416 N LEU A 27 6.804 0.200 -1.003 1.00 0.00 N ATOM 417 CA LEU A 27 7.557 -0.029 -2.224 1.00 0.00 C ATOM 418 C LEU A 27 8.966 -0.507 -1.912 1.00 0.00 C ATOM 419 O LEU A 27 9.365 -0.596 -0.752 1.00 0.00 O ATOM 420 CB LEU A 27 7.635 1.250 -3.079 1.00 0.00 C ATOM 421 CG LEU A 27 6.315 1.726 -3.698 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.436 2.408 -2.665 1.00 0.00 C ATOM 423 CD2 LEU A 27 6.584 2.661 -4.866 1.00 0.00 C ATOM 0 H LEU A 27 7.110 1.013 -0.469 1.00 0.00 H new ATOM 0 HA LEU A 27 7.031 -0.801 -2.786 1.00 0.00 H new ATOM 0 HB2 LEU A 27 8.034 2.054 -2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.351 1.082 -3.883 1.00 0.00 H new ATOM 0 HG LEU A 27 5.782 0.849 -4.065 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.508 2.734 -3.135 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.209 1.708 -1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.959 3.273 -2.256 1.00 0.00 H new ATOM 0 HD21 LEU A 27 5.637 2.990 -5.294 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.145 3.528 -4.516 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.163 2.137 -5.626 1.00 0.00 H new ATOM 435 N ALA A 28 9.719 -0.769 -2.971 1.00 0.00 N ATOM 436 CA ALA A 28 11.071 -1.306 -2.864 1.00 0.00 C ATOM 437 C ALA A 28 12.103 -0.274 -3.304 1.00 0.00 C ATOM 438 O ALA A 28 13.205 -0.618 -3.742 1.00 0.00 O ATOM 439 CB ALA A 28 11.189 -2.558 -3.717 1.00 0.00 C ATOM 0 H ALA A 28 9.410 -0.615 -3.931 1.00 0.00 H new ATOM 0 HA ALA A 28 11.266 -1.556 -1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.199 -2.959 -3.637 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.474 -3.304 -3.370 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.978 -2.311 -4.757 1.00 0.00 H new ATOM 445 N ASN A 29 11.741 0.993 -3.170 1.00 0.00 N ATOM 446 CA ASN A 29 12.589 2.081 -3.633 1.00 0.00 C ATOM 447 C ASN A 29 12.750 3.130 -2.545 1.00 0.00 C ATOM 448 O ASN A 29 13.605 4.013 -2.628 1.00 0.00 O ATOM 449 CB ASN A 29 11.974 2.726 -4.880 1.00 0.00 C ATOM 450 CG ASN A 29 11.348 1.704 -5.804 1.00 0.00 C ATOM 451 OD1 ASN A 29 10.148 1.424 -5.724 1.00 0.00 O ATOM 452 ND2 ASN A 29 12.152 1.110 -6.663 1.00 0.00 N ATOM 0 H ASN A 29 10.864 1.293 -2.744 1.00 0.00 H new ATOM 0 HA ASN A 29 13.570 1.675 -3.879 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.218 3.450 -4.577 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.745 3.277 -5.419 1.00 0.00 H new ATOM 0 HD21 ASN A 29 11.788 0.393 -7.290 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.138 1.368 -6.701 1.00 0.00 H new ATOM 459 N GLU A 30 11.922 3.029 -1.517 1.00 0.00 N ATOM 460 CA GLU A 30 11.897 4.041 -0.468 1.00 0.00 C ATOM 461 C GLU A 30 12.346 3.468 0.870 1.00 0.00 C ATOM 462 O GLU A 30 12.024 3.999 1.934 1.00 0.00 O ATOM 463 CB GLU A 30 10.500 4.644 -0.360 1.00 0.00 C ATOM 464 CG GLU A 30 9.995 5.212 -1.679 1.00 0.00 C ATOM 465 CD GLU A 30 8.721 6.005 -1.521 1.00 0.00 C ATOM 466 OE1 GLU A 30 8.808 7.213 -1.217 1.00 0.00 O ATOM 467 OE2 GLU A 30 7.632 5.430 -1.699 1.00 0.00 O ATOM 0 H GLU A 30 11.262 2.263 -1.385 1.00 0.00 H new ATOM 0 HA GLU A 30 12.601 4.828 -0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 30 9.806 3.880 -0.010 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.508 5.434 0.391 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.764 5.851 -2.113 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.825 4.395 -2.381 1.00 0.00 H new ATOM 474 N GLY A 31 13.109 2.395 0.804 1.00 0.00 N ATOM 475 CA GLY A 31 13.647 1.794 1.999 1.00 0.00 C ATOM 476 C GLY A 31 14.155 0.404 1.732 1.00 0.00 C ATOM 477 O GLY A 31 15.309 0.219 1.350 1.00 0.00 O ATOM 0 H GLY A 31 13.367 1.926 -0.064 1.00 0.00 H new ATOM 0 HA2 GLY A 31 14.458 2.412 2.386 1.00 0.00 H new ATOM 0 HA3 GLY A 31 12.877 1.760 2.770 1.00 0.00 H new ATOM 481 N CYS A 32 13.291 -0.569 1.925 1.00 0.00 N ATOM 482 CA CYS A 32 13.606 -1.946 1.593 1.00 0.00 C ATOM 483 C CYS A 32 13.779 -2.146 0.089 1.00 0.00 C ATOM 484 O CYS A 32 13.449 -1.268 -0.710 1.00 0.00 O ATOM 485 CB CYS A 32 12.502 -2.862 2.072 1.00 0.00 C ATOM 486 SG CYS A 32 12.575 -3.294 3.828 1.00 0.00 S ATOM 0 H CYS A 32 12.358 -0.432 2.313 1.00 0.00 H new ATOM 0 HA CYS A 32 14.547 -2.186 2.089 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.542 -2.386 1.870 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.532 -3.780 1.486 1.00 0.00 H new ATOM 491 N ASP A 33 14.277 -3.319 -0.280 1.00 0.00 N ATOM 492 CA ASP A 33 14.425 -3.699 -1.682 1.00 0.00 C ATOM 493 C ASP A 33 13.264 -4.595 -2.108 1.00 0.00 C ATOM 494 O ASP A 33 13.131 -4.951 -3.281 1.00 0.00 O ATOM 495 CB ASP A 33 15.755 -4.424 -1.908 1.00 0.00 C ATOM 496 CG ASP A 33 15.838 -5.723 -1.136 1.00 0.00 C ATOM 497 OD1 ASP A 33 15.816 -5.671 0.110 1.00 0.00 O ATOM 498 OD2 ASP A 33 15.941 -6.793 -1.768 1.00 0.00 O ATOM 0 H ASP A 33 14.589 -4.032 0.379 1.00 0.00 H new ATOM 0 HA ASP A 33 14.417 -2.792 -2.287 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.880 -4.627 -2.972 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.577 -3.773 -1.609 1.00 0.00 H new ATOM 503 N ILE A 34 12.426 -4.965 -1.142 1.00 0.00 N ATOM 504 CA ILE A 34 11.214 -5.721 -1.430 1.00 0.00 C ATOM 505 C ILE A 34 9.994 -4.818 -1.235 1.00 0.00 C ATOM 506 O ILE A 34 10.047 -3.860 -0.460 1.00 0.00 O ATOM 507 CB ILE A 34 11.093 -7.003 -0.558 1.00 0.00 C ATOM 508 CG1 ILE A 34 10.260 -6.759 0.711 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.478 -7.511 -0.180 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.993 -8.018 1.508 1.00 0.00 C ATOM 0 H ILE A 34 12.566 -4.753 -0.154 1.00 0.00 H new ATOM 0 HA ILE A 34 11.265 -6.054 -2.467 1.00 0.00 H new ATOM 0 HB ILE A 34 10.576 -7.756 -1.153 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.780 -6.040 1.345 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.309 -6.307 0.430 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.382 -8.409 0.431 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.039 -7.746 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.006 -6.743 0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.401 -7.772 2.389 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.446 -8.730 0.890 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.940 -8.459 1.819 1.00 0.00 H new ATOM 522 N ASN A 35 8.909 -5.119 -1.936 1.00 0.00 N ATOM 523 CA ASN A 35 7.735 -4.248 -1.948 1.00 0.00 C ATOM 524 C ASN A 35 6.469 -5.020 -1.588 1.00 0.00 C ATOM 525 O ASN A 35 6.219 -6.086 -2.139 1.00 0.00 O ATOM 526 CB ASN A 35 7.584 -3.594 -3.333 1.00 0.00 C ATOM 527 CG ASN A 35 7.600 -4.604 -4.475 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.562 -5.101 -4.900 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.785 -4.910 -4.986 1.00 0.00 N ATOM 0 H ASN A 35 8.815 -5.960 -2.505 1.00 0.00 H new ATOM 0 HA ASN A 35 7.878 -3.472 -1.196 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.649 -3.034 -3.364 1.00 0.00 H new ATOM 0 HB3 ASN A 35 8.391 -2.876 -3.479 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.852 -5.576 -5.755 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.629 -4.479 -4.610 1.00 0.00 H new ATOM 536 N ALA A 36 5.692 -4.501 -0.638 1.00 0.00 N ATOM 537 CA ALA A 36 4.420 -5.125 -0.270 1.00 0.00 C ATOM 538 C ALA A 36 3.292 -4.094 -0.139 1.00 0.00 C ATOM 539 O ALA A 36 3.423 -3.092 0.558 1.00 0.00 O ATOM 540 CB ALA A 36 4.575 -5.906 1.029 1.00 0.00 C ATOM 0 H ALA A 36 5.918 -3.657 -0.112 1.00 0.00 H new ATOM 0 HA ALA A 36 4.145 -5.810 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.623 -6.366 1.293 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.329 -6.682 0.899 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.884 -5.229 1.826 1.00 0.00 H new ATOM 546 N ILE A 37 2.189 -4.337 -0.831 1.00 0.00 N ATOM 547 CA ILE A 37 0.973 -3.553 -0.654 1.00 0.00 C ATOM 548 C ILE A 37 0.352 -3.860 0.711 1.00 0.00 C ATOM 549 O ILE A 37 -0.022 -4.993 0.981 1.00 0.00 O ATOM 550 CB ILE A 37 -0.054 -3.876 -1.764 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.526 -3.552 -3.144 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.357 -3.120 -1.536 1.00 0.00 C ATOM 553 CD1 ILE A 37 0.945 -2.107 -3.310 1.00 0.00 C ATOM 0 H ILE A 37 2.110 -5.078 -1.527 1.00 0.00 H new ATOM 0 HA ILE A 37 1.236 -2.497 -0.713 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.272 -4.943 -1.725 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.389 -4.193 -3.324 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.216 -3.795 -3.905 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.063 -3.364 -2.330 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.780 -3.407 -0.573 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.161 -2.048 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.345 -1.957 -4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.081 -1.459 -3.163 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.711 -1.863 -2.574 1.00 0.00 H new ATOM 565 N ILE A 38 0.260 -2.865 1.573 1.00 0.00 N ATOM 566 CA ILE A 38 -0.287 -3.075 2.907 1.00 0.00 C ATOM 567 C ILE A 38 -1.776 -2.748 2.948 1.00 0.00 C ATOM 568 O ILE A 38 -2.166 -1.580 2.945 1.00 0.00 O ATOM 569 CB ILE A 38 0.435 -2.208 3.961 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.948 -2.422 3.894 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.080 -2.540 5.356 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.734 -1.448 4.750 1.00 0.00 C ATOM 0 H ILE A 38 0.554 -1.908 1.379 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.134 -4.128 3.143 1.00 0.00 H new ATOM 0 HB ILE A 38 0.226 -1.160 3.745 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.178 -3.439 4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.275 -2.329 2.858 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.436 -1.923 6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.151 -2.343 5.405 1.00 0.00 H new ATOM 0 HG23 ILE A 38 0.106 -3.592 5.572 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.799 -1.657 4.655 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.533 -0.429 4.419 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.435 -1.556 5.793 1.00 0.00 H new ATOM 584 N PHE A 39 -2.607 -3.775 2.978 1.00 0.00 N ATOM 585 CA PHE A 39 -4.033 -3.579 3.149 1.00 0.00 C ATOM 586 C PHE A 39 -4.388 -3.695 4.620 1.00 0.00 C ATOM 587 O PHE A 39 -4.026 -4.662 5.285 1.00 0.00 O ATOM 588 CB PHE A 39 -4.848 -4.583 2.337 1.00 0.00 C ATOM 589 CG PHE A 39 -4.874 -4.311 0.858 1.00 0.00 C ATOM 590 CD1 PHE A 39 -5.008 -3.017 0.364 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.794 -5.359 -0.037 1.00 0.00 C ATOM 592 CE1 PHE A 39 -5.051 -2.783 -1.003 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.835 -5.133 -1.390 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.963 -3.851 -1.876 1.00 0.00 C ATOM 0 H PHE A 39 -2.319 -4.749 2.886 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.281 -2.583 2.783 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.442 -5.581 2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.872 -4.589 2.711 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.079 -2.187 1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.698 -6.369 0.332 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.152 -1.776 -1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.767 -5.964 -2.076 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.995 -3.680 -2.942 1.00 0.00 H new ATOM 604 N HIS A 40 -5.078 -2.697 5.123 1.00 0.00 N ATOM 605 CA HIS A 40 -5.465 -2.667 6.520 1.00 0.00 C ATOM 606 C HIS A 40 -6.897 -3.156 6.638 1.00 0.00 C ATOM 607 O HIS A 40 -7.835 -2.483 6.201 1.00 0.00 O ATOM 608 CB HIS A 40 -5.316 -1.252 7.101 1.00 0.00 C ATOM 609 CG HIS A 40 -3.984 -0.615 6.813 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.987 -0.445 7.751 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.491 -0.107 5.662 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.946 0.136 7.179 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.226 0.353 5.914 1.00 0.00 N ATOM 0 H HIS A 40 -5.386 -1.888 4.583 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.809 -3.321 7.095 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -6.106 -0.619 6.698 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.462 -1.295 8.180 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -3.044 -0.723 8.731 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -4.004 -0.070 4.712 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -1.019 0.390 7.671 1.00 0.00 H new ATOM 622 N THR A 41 -7.055 -4.347 7.188 1.00 0.00 N ATOM 623 CA THR A 41 -8.355 -4.993 7.259 1.00 0.00 C ATOM 624 C THR A 41 -9.250 -4.359 8.307 1.00 0.00 C ATOM 625 O THR A 41 -8.783 -3.681 9.224 1.00 0.00 O ATOM 626 CB THR A 41 -8.218 -6.495 7.563 1.00 0.00 C ATOM 627 OG1 THR A 41 -7.397 -6.689 8.722 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.624 -7.239 6.379 1.00 0.00 C ATOM 0 H THR A 41 -6.294 -4.890 7.595 1.00 0.00 H new ATOM 0 HA THR A 41 -8.814 -4.860 6.279 1.00 0.00 H new ATOM 0 HB THR A 41 -9.214 -6.895 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.486 -6.383 8.532 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.538 -8.298 6.621 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.271 -7.116 5.510 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.636 -6.837 6.155 1.00 0.00 H new ATOM 636 N LYS A 42 -10.548 -4.596 8.162 1.00 0.00 N ATOM 637 CA LYS A 42 -11.520 -4.207 9.154 1.00 0.00 C ATOM 638 C LYS A 42 -11.308 -5.000 10.445 1.00 0.00 C ATOM 639 O LYS A 42 -11.992 -4.788 11.447 1.00 0.00 O ATOM 640 CB LYS A 42 -12.922 -4.431 8.599 1.00 0.00 C ATOM 641 CG LYS A 42 -13.197 -5.850 8.134 1.00 0.00 C ATOM 642 CD LYS A 42 -14.642 -6.018 7.690 1.00 0.00 C ATOM 643 CE LYS A 42 -15.013 -5.052 6.574 1.00 0.00 C ATOM 644 NZ LYS A 42 -16.442 -5.171 6.178 1.00 0.00 N ATOM 0 H LYS A 42 -10.948 -5.064 7.349 1.00 0.00 H new ATOM 0 HA LYS A 42 -11.399 -3.150 9.389 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.649 -4.167 9.367 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -13.080 -3.751 7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.530 -6.100 7.309 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.980 -6.548 8.942 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.800 -7.042 7.350 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -15.303 -5.859 8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -14.812 -4.031 6.898 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.381 -5.242 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -16.503 -5.515 5.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -16.923 -5.841 6.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -16.900 -4.240 6.247 1.00 0.00 H new ATOM 658 N LYS A 43 -10.344 -5.917 10.401 1.00 0.00 N ATOM 659 CA LYS A 43 -9.946 -6.688 11.562 1.00 0.00 C ATOM 660 C LYS A 43 -8.840 -5.972 12.329 1.00 0.00 C ATOM 661 O LYS A 43 -8.360 -6.471 13.349 1.00 0.00 O ATOM 662 CB LYS A 43 -9.481 -8.089 11.141 1.00 0.00 C ATOM 663 CG LYS A 43 -10.616 -9.092 11.006 1.00 0.00 C ATOM 664 CD LYS A 43 -11.084 -9.575 12.370 1.00 0.00 C ATOM 665 CE LYS A 43 -12.293 -10.489 12.260 1.00 0.00 C ATOM 666 NZ LYS A 43 -13.497 -9.756 11.793 1.00 0.00 N ATOM 0 H LYS A 43 -9.820 -6.142 9.555 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.810 -6.790 12.218 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.955 -8.017 10.189 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -8.764 -8.460 11.874 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -11.449 -8.634 10.473 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.285 -9.942 10.409 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.271 -10.105 12.866 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.333 -8.717 12.994 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.072 -11.303 11.569 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -12.496 -10.941 13.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.339 -10.353 11.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.605 -8.880 12.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -13.391 -9.521 10.785 1.00 0.00 H new ATOM 680 N LYS A 44 -8.449 -4.795 11.826 1.00 0.00 N ATOM 681 CA LYS A 44 -7.409 -3.964 12.445 1.00 0.00 C ATOM 682 C LYS A 44 -6.028 -4.586 12.256 1.00 0.00 C ATOM 683 O LYS A 44 -5.066 -4.199 12.916 1.00 0.00 O ATOM 684 CB LYS A 44 -7.697 -3.741 13.936 1.00 0.00 C ATOM 685 CG LYS A 44 -9.039 -3.079 14.204 1.00 0.00 C ATOM 686 CD LYS A 44 -9.424 -3.134 15.680 1.00 0.00 C ATOM 687 CE LYS A 44 -9.918 -4.515 16.105 1.00 0.00 C ATOM 688 NZ LYS A 44 -8.851 -5.555 16.049 1.00 0.00 N ATOM 0 H LYS A 44 -8.845 -4.391 10.977 1.00 0.00 H new ATOM 0 HA LYS A 44 -7.419 -2.995 11.946 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -7.666 -4.701 14.451 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -6.906 -3.124 14.362 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -9.001 -2.039 13.879 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -9.810 -3.571 13.611 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.562 -2.857 16.287 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -10.203 -2.397 15.877 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -10.310 -4.458 17.120 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -10.744 -4.814 15.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.045 -6.290 16.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.834 -5.984 15.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.929 -5.117 16.247 1.00 0.00 H new ATOM 702 N LEU A 45 -5.935 -5.537 11.338 1.00 0.00 N ATOM 703 CA LEU A 45 -4.672 -6.197 11.052 1.00 0.00 C ATOM 704 C LEU A 45 -4.142 -5.739 9.698 1.00 0.00 C ATOM 705 O LEU A 45 -4.905 -5.627 8.730 1.00 0.00 O ATOM 706 CB LEU A 45 -4.852 -7.718 11.053 1.00 0.00 C ATOM 707 CG LEU A 45 -5.390 -8.320 12.356 1.00 0.00 C ATOM 708 CD1 LEU A 45 -5.635 -9.812 12.181 1.00 0.00 C ATOM 709 CD2 LEU A 45 -4.416 -8.070 13.502 1.00 0.00 C ATOM 0 H LEU A 45 -6.721 -5.868 10.778 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.955 -5.929 11.828 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.530 -7.986 10.243 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.890 -8.180 10.830 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.336 -7.837 12.600 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -6.017 -10.230 13.112 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -6.364 -9.970 11.386 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -4.699 -10.306 11.919 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.814 -8.504 14.419 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.455 -8.530 13.270 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -4.281 -6.997 13.637 1.00 0.00 H new ATOM 721 N SER A 46 -2.849 -5.463 9.632 1.00 0.00 N ATOM 722 CA SER A 46 -2.220 -5.077 8.381 1.00 0.00 C ATOM 723 C SER A 46 -1.778 -6.318 7.615 1.00 0.00 C ATOM 724 O SER A 46 -0.978 -7.119 8.101 1.00 0.00 O ATOM 725 CB SER A 46 -1.038 -4.127 8.630 1.00 0.00 C ATOM 726 OG SER A 46 -0.115 -4.660 9.566 1.00 0.00 O ATOM 0 H SER A 46 -2.216 -5.499 10.431 1.00 0.00 H new ATOM 0 HA SER A 46 -2.949 -4.539 7.775 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.526 -3.931 7.688 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.412 -3.170 8.995 1.00 0.00 H new ATOM 0 HG SER A 46 0.009 -5.617 9.395 1.00 0.00 H new ATOM 732 N VAL A 47 -2.338 -6.493 6.429 1.00 0.00 N ATOM 733 CA VAL A 47 -2.021 -7.639 5.595 1.00 0.00 C ATOM 734 C VAL A 47 -0.969 -7.260 4.565 1.00 0.00 C ATOM 735 O VAL A 47 -1.073 -6.216 3.915 1.00 0.00 O ATOM 736 CB VAL A 47 -3.282 -8.171 4.878 1.00 0.00 C ATOM 737 CG1 VAL A 47 -2.951 -9.362 3.987 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.359 -8.538 5.891 1.00 0.00 C ATOM 0 H VAL A 47 -3.018 -5.852 6.021 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.632 -8.427 6.239 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.665 -7.375 4.239 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -3.859 -9.713 3.497 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.224 -9.061 3.232 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.533 -10.165 4.594 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.239 -8.911 5.367 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -3.981 -9.311 6.560 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.629 -7.656 6.471 1.00 0.00 H new ATOM 748 N CYS A 48 0.038 -8.109 4.411 1.00 0.00 N ATOM 749 CA CYS A 48 1.109 -7.854 3.469 1.00 0.00 C ATOM 750 C CYS A 48 0.723 -8.437 2.123 1.00 0.00 C ATOM 751 O CYS A 48 1.001 -9.601 1.816 1.00 0.00 O ATOM 752 CB CYS A 48 2.414 -8.454 3.988 1.00 0.00 C ATOM 753 SG CYS A 48 2.686 -8.126 5.763 1.00 0.00 S ATOM 0 H CYS A 48 0.132 -8.982 4.930 1.00 0.00 H new ATOM 0 HA CYS A 48 1.266 -6.781 3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.406 -9.531 3.819 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.248 -8.048 3.416 1.00 0.00 H new ATOM 758 N ALA A 49 0.024 -7.630 1.352 1.00 0.00 N ATOM 759 CA ALA A 49 -0.537 -8.055 0.094 1.00 0.00 C ATOM 760 C ALA A 49 0.529 -8.058 -0.987 1.00 0.00 C ATOM 761 O ALA A 49 1.407 -7.192 -1.019 1.00 0.00 O ATOM 762 CB ALA A 49 -1.706 -7.150 -0.271 1.00 0.00 C ATOM 0 H ALA A 49 -0.170 -6.656 1.585 1.00 0.00 H new ATOM 0 HA ALA A 49 -0.909 -9.075 0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.131 -7.470 -1.222 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.469 -7.210 0.506 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.356 -6.121 -0.358 1.00 0.00 H new ATOM 768 N ASN A 50 0.448 -9.035 -1.870 1.00 0.00 N ATOM 769 CA ASN A 50 1.468 -9.236 -2.884 1.00 0.00 C ATOM 770 C ASN A 50 1.211 -8.306 -4.052 1.00 0.00 C ATOM 771 O ASN A 50 0.144 -8.347 -4.650 1.00 0.00 O ATOM 772 CB ASN A 50 1.466 -10.676 -3.407 1.00 0.00 C ATOM 773 CG ASN A 50 1.659 -11.755 -2.352 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.172 -11.540 -1.136 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.244 -12.799 -2.640 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.319 -9.707 -1.906 1.00 0.00 H new ATOM 0 HA ASN A 50 2.435 -9.028 -2.426 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.521 -10.857 -3.919 1.00 0.00 H new ATOM 0 HB3 ASN A 50 2.256 -10.775 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.608 -12.936 -3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.365 -13.527 -1.936 1.00 0.00 H new ATOM 782 N PRO A 51 2.170 -7.454 -4.399 1.00 0.00 N ATOM 783 CA PRO A 51 2.056 -6.583 -5.571 1.00 0.00 C ATOM 784 C PRO A 51 2.141 -7.363 -6.888 1.00 0.00 C ATOM 785 O PRO A 51 2.239 -6.777 -7.963 1.00 0.00 O ATOM 786 CB PRO A 51 3.253 -5.632 -5.438 1.00 0.00 C ATOM 787 CG PRO A 51 3.721 -5.791 -4.032 1.00 0.00 C ATOM 788 CD PRO A 51 3.417 -7.211 -3.666 1.00 0.00 C ATOM 0 HA PRO A 51 1.093 -6.073 -5.600 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.040 -5.888 -6.147 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.962 -4.602 -5.643 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.788 -5.584 -3.948 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.208 -5.096 -3.367 1.00 0.00 H new ATOM 0 HD2 PRO A 51 4.211 -7.891 -3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.290 -7.337 -2.591 1.00 0.00 H new ATOM 796 N LYS A 52 2.098 -8.688 -6.792 1.00 0.00 N ATOM 797 CA LYS A 52 2.243 -9.554 -7.957 1.00 0.00 C ATOM 798 C LYS A 52 0.894 -10.140 -8.390 1.00 0.00 C ATOM 799 O LYS A 52 0.763 -10.673 -9.492 1.00 0.00 O ATOM 800 CB LYS A 52 3.215 -10.692 -7.629 1.00 0.00 C ATOM 801 CG LYS A 52 4.498 -10.229 -6.950 1.00 0.00 C ATOM 802 CD LYS A 52 5.408 -11.400 -6.619 1.00 0.00 C ATOM 803 CE LYS A 52 6.614 -10.963 -5.797 1.00 0.00 C ATOM 804 NZ LYS A 52 7.433 -9.932 -6.489 1.00 0.00 N ATOM 0 H LYS A 52 1.963 -9.188 -5.913 1.00 0.00 H new ATOM 0 HA LYS A 52 2.632 -8.955 -8.780 1.00 0.00 H new ATOM 0 HB2 LYS A 52 2.712 -11.412 -6.983 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.471 -11.215 -8.550 1.00 0.00 H new ATOM 0 HG2 LYS A 52 5.024 -9.531 -7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.252 -9.688 -6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.845 -12.153 -6.067 1.00 0.00 H new ATOM 0 HD3 LYS A 52 5.748 -11.869 -7.542 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.273 -10.569 -4.840 1.00 0.00 H new ATOM 0 HE3 LYS A 52 7.236 -11.832 -5.581 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.301 -9.755 -5.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.683 -10.269 -7.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 6.888 -9.050 -6.566 1.00 0.00 H new ATOM 818 N GLN A 53 -0.103 -10.033 -7.518 1.00 0.00 N ATOM 819 CA GLN A 53 -1.421 -10.613 -7.766 1.00 0.00 C ATOM 820 C GLN A 53 -2.297 -9.594 -8.494 1.00 0.00 C ATOM 821 O GLN A 53 -1.936 -8.425 -8.577 1.00 0.00 O ATOM 822 CB GLN A 53 -2.074 -11.012 -6.434 1.00 0.00 C ATOM 823 CG GLN A 53 -1.128 -10.918 -5.246 1.00 0.00 C ATOM 824 CD GLN A 53 -1.845 -10.911 -3.917 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.065 -11.953 -3.306 1.00 0.00 O ATOM 826 NE2 GLN A 53 -2.207 -9.720 -3.456 1.00 0.00 N ATOM 0 H GLN A 53 -0.023 -9.546 -6.625 1.00 0.00 H new ATOM 0 HA GLN A 53 -1.314 -11.503 -8.386 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -2.937 -10.370 -6.254 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.447 -12.033 -6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -0.435 -11.759 -5.274 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.532 -10.010 -5.335 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.004 -8.880 -3.998 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.689 -9.645 -2.560 1.00 0.00 H new ATOM 835 N THR A 54 -3.440 -10.021 -9.014 1.00 0.00 N ATOM 836 CA THR A 54 -4.342 -9.104 -9.705 1.00 0.00 C ATOM 837 C THR A 54 -5.392 -8.506 -8.777 1.00 0.00 C ATOM 838 O THR A 54 -5.792 -7.359 -8.955 1.00 0.00 O ATOM 839 CB THR A 54 -5.064 -9.776 -10.875 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.174 -11.191 -10.638 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.337 -9.506 -12.182 1.00 0.00 C ATOM 0 H THR A 54 -3.764 -10.987 -8.972 1.00 0.00 H new ATOM 0 HA THR A 54 -3.700 -8.307 -10.080 1.00 0.00 H new ATOM 0 HB THR A 54 -6.066 -9.355 -10.954 1.00 0.00 H new ATOM 0 HG1 THR A 54 -5.639 -11.614 -11.390 1.00 0.00 H new ATOM 0 HG21 THR A 54 -4.867 -9.993 -13.001 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.299 -8.432 -12.362 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.322 -9.900 -12.122 1.00 0.00 H new ATOM 849 N TRP A 55 -5.837 -9.273 -7.785 1.00 0.00 N ATOM 850 CA TRP A 55 -6.882 -8.798 -6.889 1.00 0.00 C ATOM 851 C TRP A 55 -6.420 -7.566 -6.124 1.00 0.00 C ATOM 852 O TRP A 55 -7.230 -6.713 -5.769 1.00 0.00 O ATOM 853 CB TRP A 55 -7.359 -9.900 -5.953 1.00 0.00 C ATOM 854 CG TRP A 55 -6.342 -10.345 -4.979 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.498 -11.375 -5.079 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.072 -9.746 -3.755 1.00 0.00 C ATOM 857 NE1 TRP A 55 -4.734 -11.476 -3.969 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.063 -10.467 -3.133 1.00 0.00 C ATOM 859 CE3 TRP A 55 -6.598 -8.669 -3.138 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.569 -10.120 -1.887 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.129 -8.314 -1.938 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.120 -9.024 -1.304 1.00 0.00 C ATOM 0 H TRP A 55 -5.495 -10.213 -7.585 1.00 0.00 H new ATOM 0 HA TRP A 55 -7.739 -8.507 -7.497 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.236 -9.547 -5.411 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.676 -10.756 -6.549 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.435 -12.037 -5.930 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.029 -12.192 -3.792 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.388 -8.101 -3.607 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.788 -10.690 -1.405 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.548 -7.448 -1.447 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.768 -8.701 -0.335 1.00 0.00 H new ATOM 873 N VAL A 56 -5.117 -7.460 -5.899 1.00 0.00 N ATOM 874 CA VAL A 56 -4.558 -6.291 -5.282 1.00 0.00 C ATOM 875 C VAL A 56 -4.618 -5.132 -6.243 1.00 0.00 C ATOM 876 O VAL A 56 -5.072 -4.054 -5.896 1.00 0.00 O ATOM 877 CB VAL A 56 -3.096 -6.476 -4.886 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.963 -6.808 -3.422 1.00 0.00 C ATOM 879 CG2 VAL A 56 -2.406 -7.514 -5.737 1.00 0.00 C ATOM 0 H VAL A 56 -4.435 -8.179 -6.140 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.146 -6.106 -4.383 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.597 -5.524 -5.065 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.910 -6.934 -3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -3.384 -5.998 -2.826 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -3.499 -7.733 -3.208 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -1.368 -7.613 -5.420 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -2.913 -8.472 -5.624 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -2.439 -7.208 -6.783 1.00 0.00 H new ATOM 889 N LYS A 57 -4.141 -5.383 -7.456 1.00 0.00 N ATOM 890 CA LYS A 57 -4.127 -4.374 -8.514 1.00 0.00 C ATOM 891 C LYS A 57 -5.524 -3.811 -8.739 1.00 0.00 C ATOM 892 O LYS A 57 -5.681 -2.634 -9.050 1.00 0.00 O ATOM 893 CB LYS A 57 -3.575 -4.966 -9.812 1.00 0.00 C ATOM 894 CG LYS A 57 -2.191 -5.568 -9.652 1.00 0.00 C ATOM 895 CD LYS A 57 -1.645 -6.103 -10.966 1.00 0.00 C ATOM 896 CE LYS A 57 -0.309 -6.804 -10.762 1.00 0.00 C ATOM 897 NZ LYS A 57 0.273 -7.293 -12.042 1.00 0.00 N ATOM 0 H LYS A 57 -3.755 -6.285 -7.735 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.475 -3.559 -8.200 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.259 -5.734 -10.173 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.540 -4.187 -10.573 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.511 -4.813 -9.258 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.230 -6.375 -8.920 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.361 -6.799 -11.404 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -1.524 -5.283 -11.674 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.391 -6.117 -10.286 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.442 -7.645 -10.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 1.181 -7.763 -11.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.381 -7.969 -12.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 0.426 -6.489 -12.683 1.00 0.00 H new ATOM 911 N TYR A 58 -6.532 -4.658 -8.567 1.00 0.00 N ATOM 912 CA TYR A 58 -7.908 -4.218 -8.628 1.00 0.00 C ATOM 913 C TYR A 58 -8.209 -3.238 -7.488 1.00 0.00 C ATOM 914 O TYR A 58 -8.695 -2.127 -7.712 1.00 0.00 O ATOM 915 CB TYR A 58 -8.850 -5.423 -8.554 1.00 0.00 C ATOM 916 CG TYR A 58 -10.285 -5.043 -8.281 1.00 0.00 C ATOM 917 CD1 TYR A 58 -10.975 -4.195 -9.134 1.00 0.00 C ATOM 918 CD2 TYR A 58 -10.939 -5.518 -7.155 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.279 -3.832 -8.875 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.241 -5.162 -6.888 1.00 0.00 C ATOM 921 CZ TYR A 58 -12.911 -4.318 -7.747 1.00 0.00 C ATOM 922 OH TYR A 58 -14.214 -3.960 -7.479 1.00 0.00 O ATOM 0 H TYR A 58 -6.415 -5.655 -8.384 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.067 -3.704 -9.576 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -8.800 -5.973 -9.494 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.505 -6.098 -7.771 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.482 -3.813 -10.016 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.419 -6.178 -6.477 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.803 -3.172 -9.550 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.737 -5.543 -6.007 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.507 -4.390 -6.649 1.00 0.00 H new ATOM 932 N ILE A 59 -7.895 -3.660 -6.267 1.00 0.00 N ATOM 933 CA ILE A 59 -8.184 -2.871 -5.074 1.00 0.00 C ATOM 934 C ILE A 59 -7.375 -1.578 -5.042 1.00 0.00 C ATOM 935 O ILE A 59 -7.931 -0.512 -4.820 1.00 0.00 O ATOM 936 CB ILE A 59 -7.893 -3.666 -3.786 1.00 0.00 C ATOM 937 CG1 ILE A 59 -8.742 -4.928 -3.727 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.158 -2.810 -2.560 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.367 -5.840 -2.588 1.00 0.00 C ATOM 0 H ILE A 59 -7.437 -4.551 -6.077 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.246 -2.629 -5.119 1.00 0.00 H new ATOM 0 HB ILE A 59 -6.841 -3.952 -3.798 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -9.791 -4.649 -3.631 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.642 -5.470 -4.667 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -7.947 -3.388 -1.660 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.515 -1.930 -2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.202 -2.497 -2.554 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.009 -6.721 -2.601 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.327 -6.147 -2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.494 -5.313 -1.643 1.00 0.00 H new ATOM 951 N VAL A 60 -6.070 -1.670 -5.269 1.00 0.00 N ATOM 952 CA VAL A 60 -5.206 -0.497 -5.192 1.00 0.00 C ATOM 953 C VAL A 60 -5.557 0.508 -6.291 1.00 0.00 C ATOM 954 O VAL A 60 -5.391 1.717 -6.118 1.00 0.00 O ATOM 955 CB VAL A 60 -3.704 -0.880 -5.255 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.376 -1.613 -6.540 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.823 0.347 -5.123 1.00 0.00 C ATOM 0 H VAL A 60 -5.589 -2.538 -5.506 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.381 -0.027 -4.224 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.505 -1.547 -4.416 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.316 -1.867 -6.553 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -3.969 -2.526 -6.600 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.607 -0.974 -7.392 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.775 0.050 -5.170 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.041 1.040 -5.936 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.019 0.834 -4.168 1.00 0.00 H new ATOM 967 N ARG A 61 -6.076 0.010 -7.406 1.00 0.00 N ATOM 968 CA ARG A 61 -6.538 0.876 -8.478 1.00 0.00 C ATOM 969 C ARG A 61 -7.788 1.629 -8.028 1.00 0.00 C ATOM 970 O ARG A 61 -7.986 2.796 -8.366 1.00 0.00 O ATOM 971 CB ARG A 61 -6.830 0.049 -9.735 1.00 0.00 C ATOM 972 CG ARG A 61 -7.297 0.867 -10.929 1.00 0.00 C ATOM 973 CD ARG A 61 -7.190 0.080 -12.226 1.00 0.00 C ATOM 974 NE ARG A 61 -8.023 -1.126 -12.231 1.00 0.00 N ATOM 975 CZ ARG A 61 -7.713 -2.238 -12.906 1.00 0.00 C ATOM 976 NH1 ARG A 61 -6.533 -2.353 -13.502 1.00 0.00 N ATOM 977 NH2 ARG A 61 -8.564 -3.253 -12.957 1.00 0.00 N ATOM 0 H ARG A 61 -6.187 -0.987 -7.589 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.759 1.600 -8.717 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -5.929 -0.497 -10.014 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.592 -0.694 -9.498 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.331 1.177 -10.776 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -6.699 1.775 -11.004 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.481 0.720 -13.059 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.150 -0.202 -12.389 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.887 -1.117 -11.689 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -5.857 -1.591 -13.447 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -6.302 -3.203 -14.016 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -9.463 -3.189 -12.479 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.320 -4.098 -13.474 1.00 0.00 H new ATOM 991 N LEU A 62 -8.609 0.954 -7.238 1.00 0.00 N ATOM 992 CA LEU A 62 -9.827 1.543 -6.701 1.00 0.00 C ATOM 993 C LEU A 62 -9.492 2.441 -5.507 1.00 0.00 C ATOM 994 O LEU A 62 -10.149 3.454 -5.266 1.00 0.00 O ATOM 995 CB LEU A 62 -10.781 0.424 -6.276 1.00 0.00 C ATOM 996 CG LEU A 62 -12.221 0.853 -5.992 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.901 1.303 -7.272 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.992 -0.289 -5.350 1.00 0.00 C ATOM 0 H LEU A 62 -8.451 -0.012 -6.952 1.00 0.00 H new ATOM 0 HA LEU A 62 -10.307 2.153 -7.466 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.795 -0.334 -7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -10.379 -0.050 -5.381 1.00 0.00 H new ATOM 0 HG LEU A 62 -12.206 1.694 -5.298 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.925 1.605 -7.053 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.357 2.147 -7.696 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -12.910 0.481 -7.987 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -14.016 0.029 -5.153 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -13.002 -1.146 -6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -12.512 -0.570 -4.412 1.00 0.00 H new ATOM 1010 N LEU A 63 -8.454 2.050 -4.773 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.973 2.798 -3.617 1.00 0.00 C ATOM 1012 C LEU A 63 -7.371 4.132 -4.034 1.00 0.00 C ATOM 1013 O LEU A 63 -7.602 5.154 -3.393 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.936 1.975 -2.852 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.435 1.332 -1.551 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -7.718 2.392 -0.505 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -8.691 0.514 -1.787 1.00 0.00 C ATOM 0 H LEU A 63 -7.921 1.202 -4.965 1.00 0.00 H new ATOM 0 HA LEU A 63 -8.826 2.998 -2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.567 1.187 -3.508 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -6.088 2.618 -2.617 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.647 0.670 -1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.071 1.916 0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.805 2.949 -0.295 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -8.482 3.075 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -9.019 0.072 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -9.477 1.159 -2.178 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -8.480 -0.278 -2.506 1.00 0.00 H new ATOM 1029 N SER A 64 -6.595 4.118 -5.106 1.00 0.00 N ATOM 1030 CA SER A 64 -5.966 5.332 -5.596 1.00 0.00 C ATOM 1031 C SER A 64 -6.971 6.201 -6.347 1.00 0.00 C ATOM 1032 O SER A 64 -7.104 7.396 -6.073 1.00 0.00 O ATOM 1033 CB SER A 64 -4.780 4.982 -6.496 1.00 0.00 C ATOM 1034 OG SER A 64 -5.154 4.038 -7.488 1.00 0.00 O ATOM 0 H SER A 64 -6.387 3.282 -5.651 1.00 0.00 H new ATOM 0 HA SER A 64 -5.602 5.902 -4.741 1.00 0.00 H new ATOM 0 HB2 SER A 64 -4.402 5.886 -6.974 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.968 4.577 -5.892 1.00 0.00 H new ATOM 0 HG SER A 64 -5.138 3.136 -7.104 1.00 0.00 H new