USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=14 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 118:sc= 1.08 USER MOD Set 1.2: A 40 HIS : no HE2:sc= -0.168 K(o=0.91,f=-8.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= -0.689 USER MOD Single : A 11 THR OG1 : rot 160:sc= 0.0277 USER MOD Single : A 16 HIS : no HD1:sc= -6.57! C(o=-6.6!,f=-9.8!) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc=-0.00113 (180deg=-0.0788) USER MOD Single : A 26 GLN : amide:sc= -8.67! C(o=-8.7!,f=-14!) USER MOD Single : A 29 ASN : amide:sc= -0.0187 X(o=-0.019,f=-0.29) USER MOD Single : A 35 ASN : amide:sc= -0.0261 X(o=-0.026,f=-0.037) USER MOD Single : A 41 THR OG1 : rot -60:sc= 0.515 USER MOD Single : A 42 LYS NZ :NH3+ 156:sc= -0.0951 (180deg=-0.5) USER MOD Single : A 43 LYS NZ :NH3+ 136:sc= -0.463 (180deg=-1.4!) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 49:sc= 0.0932 USER MOD Single : A 50 ASN :FLIP amide:sc= -3.19! C(o=-7.3!,f=-3.2!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN :FLIP amide:sc= -4.58! C(o=-8.7!,f=-4.6!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0.0845 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 -79:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 70 N CYS A 6 9.396 -2.688 4.639 1.00 0.00 N ATOM 71 CA CYS A 6 8.715 -3.717 3.878 1.00 0.00 C ATOM 72 C CYS A 6 8.468 -4.972 4.706 1.00 0.00 C ATOM 73 O CYS A 6 9.290 -5.366 5.541 1.00 0.00 O ATOM 74 CB CYS A 6 9.534 -4.060 2.631 1.00 0.00 C ATOM 75 SG CYS A 6 11.157 -4.842 2.961 1.00 0.00 S ATOM 0 HA CYS A 6 7.741 -3.326 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.947 -4.729 2.002 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.697 -3.146 2.060 1.00 0.00 H new ATOM 80 N CYS A 7 7.313 -5.578 4.483 1.00 0.00 N ATOM 81 CA CYS A 7 6.915 -6.781 5.191 1.00 0.00 C ATOM 82 C CYS A 7 7.938 -7.888 5.011 1.00 0.00 C ATOM 83 O CYS A 7 8.511 -8.050 3.934 1.00 0.00 O ATOM 84 CB CYS A 7 5.570 -7.265 4.667 1.00 0.00 C ATOM 85 SG CYS A 7 4.203 -6.088 4.898 1.00 0.00 S ATOM 0 H CYS A 7 6.626 -5.248 3.805 1.00 0.00 H new ATOM 0 HA CYS A 7 6.843 -6.537 6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.667 -7.486 3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.315 -8.200 5.165 1.00 0.00 H new ATOM 90 N LEU A 8 8.146 -8.662 6.066 1.00 0.00 N ATOM 91 CA LEU A 8 9.030 -9.818 5.997 1.00 0.00 C ATOM 92 C LEU A 8 8.280 -11.012 5.410 1.00 0.00 C ATOM 93 O LEU A 8 8.766 -12.142 5.428 1.00 0.00 O ATOM 94 CB LEU A 8 9.574 -10.163 7.388 1.00 0.00 C ATOM 95 CG LEU A 8 10.401 -9.062 8.059 1.00 0.00 C ATOM 96 CD1 LEU A 8 10.877 -9.518 9.428 1.00 0.00 C ATOM 97 CD2 LEU A 8 11.587 -8.679 7.184 1.00 0.00 C ATOM 0 H LEU A 8 7.716 -8.512 6.979 1.00 0.00 H new ATOM 0 HA LEU A 8 9.873 -9.576 5.350 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.734 -10.411 8.037 1.00 0.00 H new ATOM 0 HB3 LEU A 8 10.190 -11.059 7.307 1.00 0.00 H new ATOM 0 HG LEU A 8 9.769 -8.183 8.187 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.463 -8.725 9.892 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.015 -9.747 10.055 1.00 0.00 H new ATOM 0 HD13 LEU A 8 11.494 -10.410 9.320 1.00 0.00 H new ATOM 0 HD21 LEU A 8 12.164 -7.896 7.676 1.00 0.00 H new ATOM 0 HD22 LEU A 8 12.220 -9.552 7.027 1.00 0.00 H new ATOM 0 HD23 LEU A 8 11.227 -8.315 6.222 1.00 0.00 H new ATOM 109 N GLY A 9 7.093 -10.739 4.891 1.00 0.00 N ATOM 110 CA GLY A 9 6.278 -11.764 4.280 1.00 0.00 C ATOM 111 C GLY A 9 5.055 -11.169 3.623 1.00 0.00 C ATOM 112 O GLY A 9 4.691 -10.027 3.902 1.00 0.00 O ATOM 0 H GLY A 9 6.675 -9.809 4.884 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.865 -12.306 3.539 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.973 -12.488 5.035 1.00 0.00 H new ATOM 116 N TYR A 10 4.426 -11.930 2.749 1.00 0.00 N ATOM 117 CA TYR A 10 3.232 -11.476 2.052 1.00 0.00 C ATOM 118 C TYR A 10 2.032 -12.342 2.436 1.00 0.00 C ATOM 119 O TYR A 10 2.145 -13.248 3.256 1.00 0.00 O ATOM 120 CB TYR A 10 3.431 -11.522 0.532 1.00 0.00 C ATOM 121 CG TYR A 10 4.536 -10.636 -0.012 1.00 0.00 C ATOM 122 CD1 TYR A 10 5.870 -10.983 0.155 1.00 0.00 C ATOM 123 CD2 TYR A 10 4.245 -9.462 -0.709 1.00 0.00 C ATOM 124 CE1 TYR A 10 6.880 -10.193 -0.354 1.00 0.00 C ATOM 125 CE2 TYR A 10 5.255 -8.671 -1.224 1.00 0.00 C ATOM 126 CZ TYR A 10 6.569 -9.039 -1.039 1.00 0.00 C ATOM 127 OH TYR A 10 7.575 -8.259 -1.554 1.00 0.00 O ATOM 0 H TYR A 10 4.723 -12.874 2.501 1.00 0.00 H new ATOM 0 HA TYR A 10 3.044 -10.444 2.348 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.640 -12.552 0.242 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.494 -11.239 0.052 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.121 -11.886 0.692 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.215 -9.167 -0.848 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.912 -10.479 -0.216 1.00 0.00 H new ATOM 0 HE2 TYR A 10 5.015 -7.770 -1.768 1.00 0.00 H new ATOM 0 HH TYR A 10 7.187 -7.483 -2.009 1.00 0.00 H new ATOM 137 N THR A 11 0.881 -12.045 1.849 1.00 0.00 N ATOM 138 CA THR A 11 -0.320 -12.841 2.065 1.00 0.00 C ATOM 139 C THR A 11 -0.480 -13.870 0.941 1.00 0.00 C ATOM 140 O THR A 11 0.356 -13.946 0.043 1.00 0.00 O ATOM 141 CB THR A 11 -1.580 -11.941 2.143 1.00 0.00 C ATOM 142 OG1 THR A 11 -2.719 -12.694 2.588 1.00 0.00 O ATOM 143 CG2 THR A 11 -1.890 -11.314 0.791 1.00 0.00 C ATOM 0 H THR A 11 0.753 -11.255 1.217 1.00 0.00 H new ATOM 0 HA THR A 11 -0.214 -13.362 3.017 1.00 0.00 H new ATOM 0 HB THR A 11 -1.370 -11.149 2.862 1.00 0.00 H new ATOM 0 HG1 THR A 11 -3.401 -12.082 2.935 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.778 -10.688 0.875 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.045 -10.704 0.471 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.068 -12.100 0.058 1.00 0.00 H new ATOM 151 N ASP A 12 -1.552 -14.651 0.994 1.00 0.00 N ATOM 152 CA ASP A 12 -1.803 -15.680 -0.008 1.00 0.00 C ATOM 153 C ASP A 12 -3.301 -15.815 -0.281 1.00 0.00 C ATOM 154 O ASP A 12 -3.768 -16.845 -0.770 1.00 0.00 O ATOM 155 CB ASP A 12 -1.231 -17.025 0.467 1.00 0.00 C ATOM 156 CG ASP A 12 -1.965 -17.598 1.669 1.00 0.00 C ATOM 157 OD1 ASP A 12 -1.913 -16.989 2.758 1.00 0.00 O ATOM 158 OD2 ASP A 12 -2.594 -18.671 1.528 1.00 0.00 O ATOM 0 H ASP A 12 -2.263 -14.591 1.722 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.309 -15.388 -0.935 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.276 -17.741 -0.353 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -0.179 -16.896 0.720 1.00 0.00 H new ATOM 163 N ARG A 13 -4.048 -14.751 0.003 1.00 0.00 N ATOM 164 CA ARG A 13 -5.506 -14.797 -0.081 1.00 0.00 C ATOM 165 C ARG A 13 -6.056 -13.992 -1.233 1.00 0.00 C ATOM 166 O ARG A 13 -5.322 -13.472 -2.065 1.00 0.00 O ATOM 167 CB ARG A 13 -6.142 -14.245 1.186 1.00 0.00 C ATOM 168 CG ARG A 13 -5.903 -15.126 2.401 1.00 0.00 C ATOM 169 CD ARG A 13 -6.818 -14.773 3.560 1.00 0.00 C ATOM 170 NE ARG A 13 -6.933 -15.887 4.497 1.00 0.00 N ATOM 171 CZ ARG A 13 -7.069 -15.761 5.815 1.00 0.00 C ATOM 172 NH1 ARG A 13 -7.123 -14.563 6.382 1.00 0.00 N ATOM 173 NH2 ARG A 13 -7.158 -16.844 6.573 1.00 0.00 N ATOM 0 H ARG A 13 -3.670 -13.849 0.292 1.00 0.00 H new ATOM 0 HA ARG A 13 -5.750 -15.849 -0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -5.744 -13.249 1.382 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -7.215 -14.134 1.029 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -6.056 -16.170 2.126 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -4.865 -15.029 2.718 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -6.431 -13.896 4.079 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -7.805 -14.509 3.181 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.907 -16.832 4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -7.060 -13.723 5.807 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -7.227 -14.482 7.393 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -7.122 -17.770 6.146 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.262 -16.752 7.583 1.00 0.00 H new ATOM 187 N ILE A 14 -7.380 -13.923 -1.248 1.00 0.00 N ATOM 188 CA ILE A 14 -8.121 -13.000 -2.080 1.00 0.00 C ATOM 189 C ILE A 14 -8.907 -12.066 -1.161 1.00 0.00 C ATOM 190 O ILE A 14 -10.097 -12.271 -0.921 1.00 0.00 O ATOM 191 CB ILE A 14 -9.111 -13.741 -3.015 1.00 0.00 C ATOM 192 CG1 ILE A 14 -8.387 -14.783 -3.872 1.00 0.00 C ATOM 193 CG2 ILE A 14 -9.842 -12.749 -3.908 1.00 0.00 C ATOM 194 CD1 ILE A 14 -7.728 -14.196 -5.097 1.00 0.00 C ATOM 0 H ILE A 14 -7.974 -14.519 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.420 -12.448 -2.707 1.00 0.00 H new ATOM 0 HB ILE A 14 -9.838 -14.259 -2.389 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -7.631 -15.281 -3.265 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.100 -15.547 -4.182 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -10.533 -13.285 -4.558 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -10.398 -12.044 -3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -9.119 -12.206 -4.516 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -7.233 -14.988 -5.659 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -8.483 -13.723 -5.725 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -6.991 -13.453 -4.793 1.00 0.00 H new ATOM 206 N LEU A 15 -8.234 -11.085 -0.579 1.00 0.00 N ATOM 207 CA LEU A 15 -8.911 -10.145 0.303 1.00 0.00 C ATOM 208 C LEU A 15 -9.709 -9.186 -0.552 1.00 0.00 C ATOM 209 O LEU A 15 -9.448 -9.047 -1.735 1.00 0.00 O ATOM 210 CB LEU A 15 -7.935 -9.365 1.196 1.00 0.00 C ATOM 211 CG LEU A 15 -7.180 -10.182 2.249 1.00 0.00 C ATOM 212 CD1 LEU A 15 -8.119 -11.124 2.983 1.00 0.00 C ATOM 213 CD2 LEU A 15 -6.022 -10.951 1.634 1.00 0.00 C ATOM 0 H LEU A 15 -7.235 -10.920 -0.698 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.561 -10.708 0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.203 -8.873 0.555 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.491 -8.579 1.707 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.766 -9.479 2.971 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.558 -11.692 3.725 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -8.898 -10.546 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.576 -11.810 2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.509 -11.519 2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.402 -11.635 0.875 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.323 -10.251 1.175 1.00 0.00 H new ATOM 225 N HIS A 16 -10.707 -8.554 0.006 1.00 0.00 N ATOM 226 CA HIS A 16 -11.542 -7.677 -0.793 1.00 0.00 C ATOM 227 C HIS A 16 -11.739 -6.352 -0.106 1.00 0.00 C ATOM 228 O HIS A 16 -11.350 -6.196 1.047 1.00 0.00 O ATOM 229 CB HIS A 16 -12.909 -8.302 -1.024 1.00 0.00 C ATOM 230 CG HIS A 16 -12.888 -9.615 -1.711 1.00 0.00 C ATOM 231 ND1 HIS A 16 -13.916 -10.498 -1.594 1.00 0.00 N ATOM 232 CD2 HIS A 16 -11.981 -10.192 -2.538 1.00 0.00 C ATOM 233 CE1 HIS A 16 -13.666 -11.554 -2.309 1.00 0.00 C ATOM 234 NE2 HIS A 16 -12.499 -11.408 -2.898 1.00 0.00 N ATOM 0 H HIS A 16 -10.964 -8.623 0.991 1.00 0.00 H new ATOM 0 HA HIS A 16 -11.036 -7.526 -1.746 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -13.405 -8.420 -0.061 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -13.514 -7.611 -1.611 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.036 -9.775 -2.851 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.313 -12.414 -2.404 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -12.055 -12.085 -3.518 1.00 0.00 H new ATOM 243 N PRO A 17 -12.402 -5.399 -0.786 1.00 0.00 N ATOM 244 CA PRO A 17 -12.909 -4.200 -0.131 1.00 0.00 C ATOM 245 C PRO A 17 -13.793 -4.613 1.045 1.00 0.00 C ATOM 246 O PRO A 17 -13.926 -3.897 2.036 1.00 0.00 O ATOM 247 CB PRO A 17 -13.736 -3.497 -1.219 1.00 0.00 C ATOM 248 CG PRO A 17 -13.898 -4.502 -2.316 1.00 0.00 C ATOM 249 CD PRO A 17 -12.709 -5.412 -2.227 1.00 0.00 C ATOM 0 HA PRO A 17 -12.126 -3.553 0.264 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.704 -3.180 -0.832 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -13.229 -2.602 -1.579 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.826 -5.061 -2.198 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -13.942 -4.013 -3.289 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -12.939 -6.416 -2.583 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -11.873 -5.046 -2.823 1.00 0.00 H new ATOM 257 N LYS A 18 -14.356 -5.819 0.897 1.00 0.00 N ATOM 258 CA LYS A 18 -15.130 -6.510 1.932 1.00 0.00 C ATOM 259 C LYS A 18 -14.425 -6.465 3.293 1.00 0.00 C ATOM 260 O LYS A 18 -15.076 -6.385 4.332 1.00 0.00 O ATOM 261 CB LYS A 18 -15.326 -7.988 1.512 1.00 0.00 C ATOM 262 CG LYS A 18 -16.206 -8.209 0.288 1.00 0.00 C ATOM 263 CD LYS A 18 -16.519 -9.684 0.110 1.00 0.00 C ATOM 264 CE LYS A 18 -17.410 -9.942 -1.096 1.00 0.00 C ATOM 265 NZ LYS A 18 -18.759 -9.338 -0.943 1.00 0.00 N ATOM 0 H LYS A 18 -14.283 -6.353 0.031 1.00 0.00 H new ATOM 0 HA LYS A 18 -16.090 -6.004 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -14.347 -8.426 1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -15.758 -8.532 2.352 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -17.133 -7.646 0.394 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -15.703 -7.829 -0.601 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -15.588 -10.240 -0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.008 -10.061 1.008 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.933 -9.539 -1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.511 -11.017 -1.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -19.371 -9.653 -1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -19.172 -9.637 -0.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -18.679 -8.301 -0.962 1.00 0.00 H new ATOM 279 N PHE A 19 -13.094 -6.520 3.283 1.00 0.00 N ATOM 280 CA PHE A 19 -12.328 -6.600 4.525 1.00 0.00 C ATOM 281 C PHE A 19 -11.294 -5.482 4.621 1.00 0.00 C ATOM 282 O PHE A 19 -10.623 -5.335 5.641 1.00 0.00 O ATOM 283 CB PHE A 19 -11.614 -7.955 4.613 1.00 0.00 C ATOM 284 CG PHE A 19 -12.525 -9.140 4.443 1.00 0.00 C ATOM 285 CD1 PHE A 19 -13.218 -9.661 5.522 1.00 0.00 C ATOM 286 CD2 PHE A 19 -12.692 -9.726 3.196 1.00 0.00 C ATOM 287 CE1 PHE A 19 -14.058 -10.746 5.363 1.00 0.00 C ATOM 288 CE2 PHE A 19 -13.530 -10.810 3.031 1.00 0.00 C ATOM 289 CZ PHE A 19 -14.216 -11.319 4.117 1.00 0.00 C ATOM 0 H PHE A 19 -12.527 -6.511 2.435 1.00 0.00 H new ATOM 0 HA PHE A 19 -13.030 -6.491 5.352 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -10.837 -7.995 3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -11.115 -8.029 5.579 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -13.101 -9.215 6.498 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -12.160 -9.329 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -14.591 -11.146 6.213 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -13.649 -11.259 2.056 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.876 -12.165 3.991 1.00 0.00 H new ATOM 299 N ILE A 20 -11.174 -4.689 3.568 1.00 0.00 N ATOM 300 CA ILE A 20 -10.130 -3.673 3.499 1.00 0.00 C ATOM 301 C ILE A 20 -10.702 -2.285 3.783 1.00 0.00 C ATOM 302 O ILE A 20 -11.543 -1.777 3.035 1.00 0.00 O ATOM 303 CB ILE A 20 -9.412 -3.696 2.123 1.00 0.00 C ATOM 304 CG1 ILE A 20 -8.463 -4.898 2.038 1.00 0.00 C ATOM 305 CG2 ILE A 20 -8.637 -2.406 1.883 1.00 0.00 C ATOM 306 CD1 ILE A 20 -8.307 -5.458 0.647 1.00 0.00 C ATOM 0 H ILE A 20 -11.783 -4.727 2.751 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.392 -3.905 4.267 1.00 0.00 H new ATOM 0 HB ILE A 20 -10.175 -3.785 1.350 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.483 -4.601 2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.830 -5.685 2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -8.145 -2.452 0.911 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.324 -1.560 1.902 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.887 -2.282 2.664 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -7.621 -6.305 0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.278 -5.788 0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.909 -4.687 -0.013 1.00 0.00 H new ATOM 318 N VAL A 21 -10.260 -1.696 4.887 1.00 0.00 N ATOM 319 CA VAL A 21 -10.691 -0.359 5.272 1.00 0.00 C ATOM 320 C VAL A 21 -9.533 0.631 5.166 1.00 0.00 C ATOM 321 O VAL A 21 -9.713 1.840 5.342 1.00 0.00 O ATOM 322 CB VAL A 21 -11.263 -0.333 6.706 1.00 0.00 C ATOM 323 CG1 VAL A 21 -12.525 -1.182 6.795 1.00 0.00 C ATOM 324 CG2 VAL A 21 -10.220 -0.800 7.715 1.00 0.00 C ATOM 0 H VAL A 21 -9.600 -2.126 5.534 1.00 0.00 H new ATOM 0 HA VAL A 21 -11.483 -0.066 4.583 1.00 0.00 H new ATOM 0 HB VAL A 21 -11.528 0.696 6.950 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -12.913 -1.151 7.813 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -13.276 -0.791 6.108 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -12.290 -2.212 6.527 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -10.646 -0.773 8.718 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.915 -1.819 7.478 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.352 -0.142 7.672 1.00 0.00 H new ATOM 334 N GLY A 22 -8.348 0.107 4.864 1.00 0.00 N ATOM 335 CA GLY A 22 -7.170 0.937 4.732 1.00 0.00 C ATOM 336 C GLY A 22 -6.178 0.342 3.753 1.00 0.00 C ATOM 337 O GLY A 22 -6.216 -0.855 3.478 1.00 0.00 O ATOM 0 H GLY A 22 -8.185 -0.888 4.708 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -7.461 1.933 4.397 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -6.695 1.055 5.706 1.00 0.00 H new ATOM 341 N PHE A 23 -5.282 1.165 3.240 1.00 0.00 N ATOM 342 CA PHE A 23 -4.328 0.744 2.237 1.00 0.00 C ATOM 343 C PHE A 23 -3.086 1.623 2.281 1.00 0.00 C ATOM 344 O PHE A 23 -3.172 2.843 2.429 1.00 0.00 O ATOM 345 CB PHE A 23 -5.011 0.814 0.888 1.00 0.00 C ATOM 346 CG PHE A 23 -4.082 1.018 -0.245 1.00 0.00 C ATOM 347 CD1 PHE A 23 -3.530 -0.058 -0.898 1.00 0.00 C ATOM 348 CD2 PHE A 23 -3.769 2.293 -0.651 1.00 0.00 C ATOM 349 CE1 PHE A 23 -2.680 0.133 -1.949 1.00 0.00 C ATOM 350 CE2 PHE A 23 -2.912 2.495 -1.705 1.00 0.00 C ATOM 351 CZ PHE A 23 -2.372 1.407 -2.350 1.00 0.00 C ATOM 0 H PHE A 23 -5.197 2.145 3.509 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.999 -0.278 2.426 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.569 -0.108 0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -5.737 1.627 0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.770 -1.061 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.199 3.141 -0.138 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -2.252 -0.716 -2.462 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.665 3.497 -2.024 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.699 1.558 -3.181 1.00 0.00 H new ATOM 361 N THR A 24 -1.940 0.984 2.178 1.00 0.00 N ATOM 362 CA THR A 24 -0.671 1.679 2.125 1.00 0.00 C ATOM 363 C THR A 24 0.276 0.947 1.181 1.00 0.00 C ATOM 364 O THR A 24 0.794 -0.114 1.518 1.00 0.00 O ATOM 365 CB THR A 24 -0.023 1.788 3.519 1.00 0.00 C ATOM 366 OG1 THR A 24 -0.948 2.391 4.436 1.00 0.00 O ATOM 367 CG2 THR A 24 1.259 2.613 3.465 1.00 0.00 C ATOM 0 H THR A 24 -1.862 -0.032 2.129 1.00 0.00 H new ATOM 0 HA THR A 24 -0.859 2.689 1.760 1.00 0.00 H new ATOM 0 HB THR A 24 0.230 0.784 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.162 1.755 5.150 1.00 0.00 H new ATOM 0 HG21 THR A 24 1.695 2.674 4.462 1.00 0.00 H new ATOM 0 HG22 THR A 24 1.969 2.139 2.787 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.031 3.617 3.107 1.00 0.00 H new ATOM 375 N ARG A 25 0.467 1.486 -0.010 1.00 0.00 N ATOM 376 CA ARG A 25 1.376 0.865 -0.957 1.00 0.00 C ATOM 377 C ARG A 25 2.819 1.103 -0.524 1.00 0.00 C ATOM 378 O ARG A 25 3.345 2.205 -0.640 1.00 0.00 O ATOM 379 CB ARG A 25 1.119 1.352 -2.391 1.00 0.00 C ATOM 380 CG ARG A 25 1.142 2.869 -2.567 1.00 0.00 C ATOM 381 CD ARG A 25 1.252 3.268 -4.035 1.00 0.00 C ATOM 382 NE ARG A 25 0.296 2.547 -4.880 1.00 0.00 N ATOM 383 CZ ARG A 25 0.195 2.699 -6.204 1.00 0.00 C ATOM 384 NH1 ARG A 25 0.951 3.583 -6.838 1.00 0.00 N ATOM 385 NH2 ARG A 25 -0.669 1.970 -6.896 1.00 0.00 N ATOM 0 H ARG A 25 0.014 2.338 -0.341 1.00 0.00 H new ATOM 0 HA ARG A 25 1.194 -0.210 -0.960 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.869 0.913 -3.049 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.149 0.977 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.235 3.298 -2.141 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.983 3.286 -2.013 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.082 4.340 -4.132 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.265 3.073 -4.388 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.334 1.885 -4.427 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.616 4.153 -6.316 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.868 3.693 -7.849 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.260 1.290 -6.418 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.743 2.089 -7.906 1.00 0.00 H new ATOM 399 N GLN A 26 3.418 0.060 0.022 1.00 0.00 N ATOM 400 CA GLN A 26 4.774 0.101 0.523 1.00 0.00 C ATOM 401 C GLN A 26 5.755 -0.281 -0.580 1.00 0.00 C ATOM 402 O GLN A 26 5.627 -1.342 -1.184 1.00 0.00 O ATOM 403 CB GLN A 26 4.832 -0.861 1.701 1.00 0.00 C ATOM 404 CG GLN A 26 6.197 -1.368 2.071 1.00 0.00 C ATOM 405 CD GLN A 26 6.079 -2.492 3.068 1.00 0.00 C ATOM 406 OE1 GLN A 26 6.016 -3.660 2.696 1.00 0.00 O ATOM 407 NE2 GLN A 26 6.032 -2.151 4.341 1.00 0.00 N ATOM 0 H GLN A 26 2.968 -0.849 0.130 1.00 0.00 H new ATOM 0 HA GLN A 26 5.056 1.102 0.848 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.402 -0.365 2.571 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.197 -1.718 1.477 1.00 0.00 H new ATOM 0 HG2 GLN A 26 6.718 -1.716 1.179 1.00 0.00 H new ATOM 0 HG3 GLN A 26 6.792 -0.558 2.493 1.00 0.00 H new ATOM 0 HE21 GLN A 26 6.088 -1.168 4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.940 -2.870 5.059 1.00 0.00 H new ATOM 416 N LEU A 27 6.737 0.581 -0.827 1.00 0.00 N ATOM 417 CA LEU A 27 7.609 0.435 -1.987 1.00 0.00 C ATOM 418 C LEU A 27 8.995 -0.062 -1.604 1.00 0.00 C ATOM 419 O LEU A 27 9.336 -0.171 -0.425 1.00 0.00 O ATOM 420 CB LEU A 27 7.755 1.758 -2.755 1.00 0.00 C ATOM 421 CG LEU A 27 6.605 2.126 -3.700 1.00 0.00 C ATOM 422 CD1 LEU A 27 5.397 2.628 -2.929 1.00 0.00 C ATOM 423 CD2 LEU A 27 7.064 3.166 -4.710 1.00 0.00 C ATOM 0 H LEU A 27 6.948 1.387 -0.239 1.00 0.00 H new ATOM 0 HA LEU A 27 7.132 -0.307 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.873 2.563 -2.030 1.00 0.00 H new ATOM 0 HB3 LEU A 27 8.676 1.716 -3.337 1.00 0.00 H new ATOM 0 HG LEU A 27 6.307 1.225 -4.235 1.00 0.00 H new ATOM 0 HD11 LEU A 27 4.599 2.881 -3.627 1.00 0.00 H new ATOM 0 HD12 LEU A 27 5.051 1.850 -2.248 1.00 0.00 H new ATOM 0 HD13 LEU A 27 5.673 3.514 -2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.237 3.418 -5.374 1.00 0.00 H new ATOM 0 HD22 LEU A 27 7.393 4.063 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 27 7.891 2.764 -5.296 1.00 0.00 H new ATOM 435 N ALA A 28 9.796 -0.335 -2.627 1.00 0.00 N ATOM 436 CA ALA A 28 11.165 -0.797 -2.447 1.00 0.00 C ATOM 437 C ALA A 28 12.139 0.360 -2.617 1.00 0.00 C ATOM 438 O ALA A 28 13.336 0.160 -2.808 1.00 0.00 O ATOM 439 CB ALA A 28 11.476 -1.890 -3.458 1.00 0.00 C ATOM 0 H ALA A 28 9.514 -0.242 -3.603 1.00 0.00 H new ATOM 0 HA ALA A 28 11.272 -1.199 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 28 12.501 -2.233 -3.320 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.791 -2.726 -3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 28 11.358 -1.496 -4.467 1.00 0.00 H new ATOM 445 N ASN A 29 11.611 1.572 -2.541 1.00 0.00 N ATOM 446 CA ASN A 29 12.391 2.772 -2.815 1.00 0.00 C ATOM 447 C ASN A 29 12.473 3.671 -1.587 1.00 0.00 C ATOM 448 O ASN A 29 12.984 4.790 -1.652 1.00 0.00 O ATOM 449 CB ASN A 29 11.755 3.530 -3.982 1.00 0.00 C ATOM 450 CG ASN A 29 11.828 2.752 -5.286 1.00 0.00 C ATOM 451 OD1 ASN A 29 12.849 2.141 -5.600 1.00 0.00 O ATOM 452 ND2 ASN A 29 10.733 2.723 -6.032 1.00 0.00 N ATOM 0 H ASN A 29 10.639 1.752 -2.290 1.00 0.00 H new ATOM 0 HA ASN A 29 13.407 2.476 -3.077 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.712 3.744 -3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.257 4.489 -4.106 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.719 2.182 -6.897 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.904 3.242 -5.741 1.00 0.00 H new ATOM 459 N GLU A 30 11.982 3.172 -0.461 1.00 0.00 N ATOM 460 CA GLU A 30 11.948 3.953 0.771 1.00 0.00 C ATOM 461 C GLU A 30 12.763 3.272 1.865 1.00 0.00 C ATOM 462 O GLU A 30 12.397 3.295 3.040 1.00 0.00 O ATOM 463 CB GLU A 30 10.503 4.154 1.226 1.00 0.00 C ATOM 464 CG GLU A 30 9.698 5.030 0.287 1.00 0.00 C ATOM 465 CD GLU A 30 8.280 5.250 0.757 1.00 0.00 C ATOM 466 OE1 GLU A 30 8.085 5.975 1.760 1.00 0.00 O ATOM 467 OE2 GLU A 30 7.354 4.719 0.117 1.00 0.00 O ATOM 0 H GLU A 30 11.601 2.230 -0.374 1.00 0.00 H new ATOM 0 HA GLU A 30 12.393 4.929 0.575 1.00 0.00 H new ATOM 0 HB2 GLU A 30 10.017 3.182 1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 30 10.501 4.600 2.220 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.195 5.995 0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 30 9.680 4.573 -0.702 1.00 0.00 H new ATOM 474 N GLY A 31 13.878 2.675 1.471 1.00 0.00 N ATOM 475 CA GLY A 31 14.743 2.017 2.428 1.00 0.00 C ATOM 476 C GLY A 31 14.712 0.516 2.281 1.00 0.00 C ATOM 477 O GLY A 31 15.727 -0.115 1.986 1.00 0.00 O ATOM 0 H GLY A 31 14.200 2.635 0.504 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.765 2.373 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 31 14.438 2.288 3.439 1.00 0.00 H new ATOM 481 N CYS A 32 13.544 -0.063 2.494 1.00 0.00 N ATOM 482 CA CYS A 32 13.365 -1.491 2.309 1.00 0.00 C ATOM 483 C CYS A 32 13.394 -1.820 0.822 1.00 0.00 C ATOM 484 O CYS A 32 12.899 -1.046 0.008 1.00 0.00 O ATOM 485 CB CYS A 32 12.053 -1.945 2.935 1.00 0.00 C ATOM 486 SG CYS A 32 12.218 -3.435 3.962 1.00 0.00 S ATOM 0 H CYS A 32 12.706 0.434 2.795 1.00 0.00 H new ATOM 0 HA CYS A 32 14.178 -2.022 2.804 1.00 0.00 H new ATOM 0 HB2 CYS A 32 11.651 -1.136 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 32 11.329 -2.137 2.143 1.00 0.00 H new ATOM 491 N ASP A 33 13.967 -2.964 0.473 1.00 0.00 N ATOM 492 CA ASP A 33 14.245 -3.289 -0.926 1.00 0.00 C ATOM 493 C ASP A 33 13.173 -4.173 -1.561 1.00 0.00 C ATOM 494 O ASP A 33 13.354 -4.669 -2.674 1.00 0.00 O ATOM 495 CB ASP A 33 15.613 -3.961 -1.045 1.00 0.00 C ATOM 496 CG ASP A 33 15.753 -5.167 -0.142 1.00 0.00 C ATOM 497 OD1 ASP A 33 16.026 -4.973 1.061 1.00 0.00 O ATOM 498 OD2 ASP A 33 15.598 -6.303 -0.626 1.00 0.00 O ATOM 0 H ASP A 33 14.250 -3.685 1.137 1.00 0.00 H new ATOM 0 HA ASP A 33 14.241 -2.347 -1.474 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.774 -4.266 -2.079 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.391 -3.237 -0.801 1.00 0.00 H new ATOM 503 N ILE A 34 12.054 -4.372 -0.874 1.00 0.00 N ATOM 504 CA ILE A 34 10.921 -5.063 -1.481 1.00 0.00 C ATOM 505 C ILE A 34 9.662 -4.222 -1.309 1.00 0.00 C ATOM 506 O ILE A 34 9.604 -3.372 -0.419 1.00 0.00 O ATOM 507 CB ILE A 34 10.691 -6.490 -0.904 1.00 0.00 C ATOM 508 CG1 ILE A 34 9.902 -6.448 0.410 1.00 0.00 C ATOM 509 CG2 ILE A 34 12.025 -7.193 -0.688 1.00 0.00 C ATOM 510 CD1 ILE A 34 9.571 -7.816 0.972 1.00 0.00 C ATOM 0 H ILE A 34 11.907 -4.070 0.089 1.00 0.00 H new ATOM 0 HA ILE A 34 11.153 -5.191 -2.538 1.00 0.00 H new ATOM 0 HB ILE A 34 10.102 -7.049 -1.631 1.00 0.00 H new ATOM 0 HG12 ILE A 34 10.477 -5.892 1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.975 -5.899 0.248 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.850 -8.190 -0.284 1.00 0.00 H new ATOM 0 HG22 ILE A 34 12.552 -7.274 -1.639 1.00 0.00 H new ATOM 0 HG23 ILE A 34 12.630 -6.618 0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 34 9.013 -7.702 1.901 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.968 -8.369 0.252 1.00 0.00 H new ATOM 0 HD13 ILE A 34 10.494 -8.362 1.168 1.00 0.00 H new ATOM 522 N ASN A 35 8.672 -4.429 -2.163 1.00 0.00 N ATOM 523 CA ASN A 35 7.452 -3.639 -2.092 1.00 0.00 C ATOM 524 C ASN A 35 6.231 -4.517 -1.856 1.00 0.00 C ATOM 525 O ASN A 35 5.953 -5.441 -2.620 1.00 0.00 O ATOM 526 CB ASN A 35 7.267 -2.766 -3.352 1.00 0.00 C ATOM 527 CG ASN A 35 7.436 -3.515 -4.663 1.00 0.00 C ATOM 528 OD1 ASN A 35 6.511 -4.167 -5.148 1.00 0.00 O ATOM 529 ND2 ASN A 35 8.603 -3.374 -5.282 1.00 0.00 N ATOM 0 H ASN A 35 8.687 -5.129 -2.905 1.00 0.00 H new ATOM 0 HA ASN A 35 7.553 -2.971 -1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 35 6.273 -2.320 -3.328 1.00 0.00 H new ATOM 0 HB3 ASN A 35 7.985 -1.946 -3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 35 8.755 -3.814 -6.190 1.00 0.00 H new ATOM 0 HD22 ASN A 35 9.347 -2.826 -4.850 1.00 0.00 H new ATOM 536 N ALA A 36 5.515 -4.236 -0.774 1.00 0.00 N ATOM 537 CA ALA A 36 4.297 -4.969 -0.458 1.00 0.00 C ATOM 538 C ALA A 36 3.102 -4.024 -0.374 1.00 0.00 C ATOM 539 O ALA A 36 3.197 -2.938 0.193 1.00 0.00 O ATOM 540 CB ALA A 36 4.460 -5.731 0.845 1.00 0.00 C ATOM 0 H ALA A 36 5.757 -3.507 -0.102 1.00 0.00 H new ATOM 0 HA ALA A 36 4.112 -5.684 -1.260 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.541 -6.273 1.067 1.00 0.00 H new ATOM 0 HB2 ALA A 36 5.285 -6.437 0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.671 -5.030 1.652 1.00 0.00 H new ATOM 546 N ILE A 37 1.982 -4.433 -0.943 1.00 0.00 N ATOM 547 CA ILE A 37 0.773 -3.630 -0.897 1.00 0.00 C ATOM 548 C ILE A 37 0.049 -3.856 0.428 1.00 0.00 C ATOM 549 O ILE A 37 -0.657 -4.843 0.605 1.00 0.00 O ATOM 550 CB ILE A 37 -0.172 -3.972 -2.066 1.00 0.00 C ATOM 551 CG1 ILE A 37 0.554 -3.811 -3.409 1.00 0.00 C ATOM 552 CG2 ILE A 37 -1.415 -3.095 -2.015 1.00 0.00 C ATOM 553 CD1 ILE A 37 1.075 -2.413 -3.658 1.00 0.00 C ATOM 0 H ILE A 37 1.884 -5.317 -1.443 1.00 0.00 H new ATOM 0 HA ILE A 37 1.062 -2.583 -0.985 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.482 -5.013 -1.970 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.388 -4.512 -3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.128 -4.083 -4.215 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -2.073 -3.348 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.939 -3.261 -1.074 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.124 -2.047 -2.088 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.575 -2.378 -4.626 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.243 -1.709 -3.654 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.783 -2.143 -2.874 1.00 0.00 H new ATOM 565 N ILE A 38 0.243 -2.954 1.372 1.00 0.00 N ATOM 566 CA ILE A 38 -0.341 -3.115 2.690 1.00 0.00 C ATOM 567 C ILE A 38 -1.827 -2.774 2.682 1.00 0.00 C ATOM 568 O ILE A 38 -2.210 -1.606 2.607 1.00 0.00 O ATOM 569 CB ILE A 38 0.375 -2.237 3.738 1.00 0.00 C ATOM 570 CG1 ILE A 38 1.871 -2.545 3.770 1.00 0.00 C ATOM 571 CG2 ILE A 38 -0.230 -2.457 5.110 1.00 0.00 C ATOM 572 CD1 ILE A 38 2.659 -1.638 4.693 1.00 0.00 C ATOM 0 H ILE A 38 0.798 -2.106 1.252 1.00 0.00 H new ATOM 0 HA ILE A 38 -0.216 -4.163 2.962 1.00 0.00 H new ATOM 0 HB ILE A 38 0.243 -1.192 3.456 1.00 0.00 H new ATOM 0 HG12 ILE A 38 2.014 -3.579 4.083 1.00 0.00 H new ATOM 0 HG13 ILE A 38 2.273 -2.459 2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 38 0.285 -1.831 5.839 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -1.287 -2.193 5.088 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -0.123 -3.505 5.391 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.713 -1.916 4.664 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.548 -0.603 4.369 1.00 0.00 H new ATOM 0 HD13 ILE A 38 2.285 -1.741 5.711 1.00 0.00 H new ATOM 584 N PHE A 39 -2.661 -3.793 2.752 1.00 0.00 N ATOM 585 CA PHE A 39 -4.084 -3.589 2.928 1.00 0.00 C ATOM 586 C PHE A 39 -4.411 -3.718 4.402 1.00 0.00 C ATOM 587 O PHE A 39 -4.175 -4.760 5.014 1.00 0.00 O ATOM 588 CB PHE A 39 -4.914 -4.594 2.128 1.00 0.00 C ATOM 589 CG PHE A 39 -4.883 -4.395 0.640 1.00 0.00 C ATOM 590 CD1 PHE A 39 -5.046 -3.137 0.075 1.00 0.00 C ATOM 591 CD2 PHE A 39 -4.720 -5.485 -0.198 1.00 0.00 C ATOM 592 CE1 PHE A 39 -5.040 -2.979 -1.302 1.00 0.00 C ATOM 593 CE2 PHE A 39 -4.711 -5.332 -1.563 1.00 0.00 C ATOM 594 CZ PHE A 39 -4.870 -4.081 -2.117 1.00 0.00 C ATOM 0 H PHE A 39 -2.377 -4.771 2.690 1.00 0.00 H new ATOM 0 HA PHE A 39 -4.336 -2.595 2.559 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -4.557 -5.599 2.353 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -5.949 -4.540 2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -5.178 -2.276 0.713 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -4.598 -6.470 0.228 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -5.168 -1.998 -1.736 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -4.579 -6.193 -2.202 1.00 0.00 H new ATOM 0 HZ PHE A 39 -4.862 -3.962 -3.190 1.00 0.00 H new ATOM 604 N HIS A 40 -4.935 -2.659 4.977 1.00 0.00 N ATOM 605 CA HIS A 40 -5.244 -2.649 6.394 1.00 0.00 C ATOM 606 C HIS A 40 -6.654 -3.166 6.584 1.00 0.00 C ATOM 607 O HIS A 40 -7.625 -2.490 6.247 1.00 0.00 O ATOM 608 CB HIS A 40 -5.100 -1.242 6.988 1.00 0.00 C ATOM 609 CG HIS A 40 -3.787 -0.591 6.675 1.00 0.00 C ATOM 610 ND1 HIS A 40 -2.795 -0.372 7.605 1.00 0.00 N ATOM 611 CD2 HIS A 40 -3.312 -0.094 5.510 1.00 0.00 C ATOM 612 CE1 HIS A 40 -1.777 0.231 7.018 1.00 0.00 C ATOM 613 NE2 HIS A 40 -2.067 0.412 5.750 1.00 0.00 N ATOM 0 H HIS A 40 -5.157 -1.792 4.487 1.00 0.00 H new ATOM 0 HA HIS A 40 -4.538 -3.292 6.919 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -5.907 -0.613 6.611 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -5.219 -1.299 8.070 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -2.839 -0.634 8.590 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -3.826 -0.097 4.560 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -0.857 0.527 7.501 1.00 0.00 H new ATOM 622 N THR A 41 -6.757 -4.386 7.077 1.00 0.00 N ATOM 623 CA THR A 41 -8.043 -5.040 7.221 1.00 0.00 C ATOM 624 C THR A 41 -8.851 -4.441 8.355 1.00 0.00 C ATOM 625 O THR A 41 -8.315 -3.736 9.212 1.00 0.00 O ATOM 626 CB THR A 41 -7.886 -6.552 7.443 1.00 0.00 C ATOM 627 OG1 THR A 41 -6.924 -6.805 8.475 1.00 0.00 O ATOM 628 CG2 THR A 41 -7.471 -7.243 6.152 1.00 0.00 C ATOM 0 H THR A 41 -5.962 -4.946 7.385 1.00 0.00 H new ATOM 0 HA THR A 41 -8.580 -4.877 6.287 1.00 0.00 H new ATOM 0 HB THR A 41 -8.849 -6.957 7.755 1.00 0.00 H new ATOM 0 HG1 THR A 41 -6.059 -6.423 8.217 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.365 -8.313 6.330 1.00 0.00 H new ATOM 0 HG22 THR A 41 -8.231 -7.076 5.389 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.519 -6.836 5.811 1.00 0.00 H new ATOM 636 N LYS A 42 -10.143 -4.733 8.360 1.00 0.00 N ATOM 637 CA LYS A 42 -11.031 -4.296 9.409 1.00 0.00 C ATOM 638 C LYS A 42 -10.754 -5.064 10.701 1.00 0.00 C ATOM 639 O LYS A 42 -11.478 -4.941 11.688 1.00 0.00 O ATOM 640 CB LYS A 42 -12.471 -4.485 8.952 1.00 0.00 C ATOM 641 CG LYS A 42 -12.892 -5.933 8.819 1.00 0.00 C ATOM 642 CD LYS A 42 -14.273 -6.042 8.205 1.00 0.00 C ATOM 643 CE LYS A 42 -14.894 -7.405 8.462 1.00 0.00 C ATOM 644 NZ LYS A 42 -15.153 -7.629 9.914 1.00 0.00 N ATOM 0 H LYS A 42 -10.599 -5.282 7.631 1.00 0.00 H new ATOM 0 HA LYS A 42 -10.862 -3.239 9.616 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -13.134 -3.989 9.661 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -12.604 -3.989 7.990 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -12.172 -6.470 8.201 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -12.887 -6.408 9.800 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -14.917 -5.265 8.616 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -14.209 -5.867 7.131 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -15.829 -7.489 7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -14.230 -8.184 8.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -15.909 -8.334 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -14.286 -7.975 10.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -15.445 -6.734 10.357 1.00 0.00 H new ATOM 658 N LYS A 43 -9.695 -5.867 10.675 1.00 0.00 N ATOM 659 CA LYS A 43 -9.224 -6.552 11.860 1.00 0.00 C ATOM 660 C LYS A 43 -8.004 -5.815 12.413 1.00 0.00 C ATOM 661 O LYS A 43 -7.313 -6.305 13.307 1.00 0.00 O ATOM 662 CB LYS A 43 -8.883 -8.014 11.538 1.00 0.00 C ATOM 663 CG LYS A 43 -8.680 -8.881 12.773 1.00 0.00 C ATOM 664 CD LYS A 43 -8.415 -10.333 12.405 1.00 0.00 C ATOM 665 CE LYS A 43 -8.273 -11.203 13.644 1.00 0.00 C ATOM 666 NZ LYS A 43 -7.073 -10.844 14.445 1.00 0.00 N ATOM 0 H LYS A 43 -9.147 -6.056 9.836 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.010 -6.555 12.615 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.684 -8.440 10.933 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.977 -8.042 10.932 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -7.843 -8.495 13.355 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -9.564 -8.822 13.408 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -9.231 -10.708 11.787 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.506 -10.398 11.807 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -9.165 -11.101 14.262 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.210 -12.250 13.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.324 -10.818 15.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -6.328 -11.553 14.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.726 -9.909 14.151 1.00 0.00 H new ATOM 680 N LYS A 44 -7.749 -4.629 11.845 1.00 0.00 N ATOM 681 CA LYS A 44 -6.646 -3.760 12.262 1.00 0.00 C ATOM 682 C LYS A 44 -5.292 -4.363 11.912 1.00 0.00 C ATOM 683 O LYS A 44 -4.254 -3.899 12.387 1.00 0.00 O ATOM 684 CB LYS A 44 -6.709 -3.455 13.761 1.00 0.00 C ATOM 685 CG LYS A 44 -7.886 -2.580 14.155 1.00 0.00 C ATOM 686 CD LYS A 44 -7.872 -2.286 15.644 1.00 0.00 C ATOM 687 CE LYS A 44 -8.921 -1.253 16.023 1.00 0.00 C ATOM 688 NZ LYS A 44 -8.831 -0.887 17.461 1.00 0.00 N ATOM 0 H LYS A 44 -8.305 -4.246 11.081 1.00 0.00 H new ATOM 0 HA LYS A 44 -6.758 -2.825 11.712 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -6.765 -4.394 14.312 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -5.784 -2.963 14.062 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -7.852 -1.645 13.596 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -8.819 -3.077 13.888 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -8.051 -3.207 16.199 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -6.885 -1.926 15.935 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -8.792 -0.361 15.411 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -9.915 -1.646 15.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -9.560 -0.181 17.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -8.978 -1.735 18.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -7.891 -0.489 17.660 1.00 0.00 H new ATOM 702 N LEU A 45 -5.304 -5.378 11.064 1.00 0.00 N ATOM 703 CA LEU A 45 -4.079 -6.054 10.676 1.00 0.00 C ATOM 704 C LEU A 45 -3.644 -5.621 9.290 1.00 0.00 C ATOM 705 O LEU A 45 -4.445 -5.587 8.354 1.00 0.00 O ATOM 706 CB LEU A 45 -4.261 -7.570 10.715 1.00 0.00 C ATOM 707 CG LEU A 45 -4.628 -8.140 12.084 1.00 0.00 C ATOM 708 CD1 LEU A 45 -4.754 -9.648 12.011 1.00 0.00 C ATOM 709 CD2 LEU A 45 -3.591 -7.740 13.123 1.00 0.00 C ATOM 0 H LEU A 45 -6.149 -5.751 10.632 1.00 0.00 H new ATOM 0 HA LEU A 45 -3.303 -5.777 11.390 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.038 -7.846 10.003 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -3.338 -8.041 10.378 1.00 0.00 H new ATOM 0 HG LEU A 45 -5.591 -7.727 12.384 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -5.016 -10.039 12.994 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -5.532 -9.914 11.296 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.805 -10.077 11.691 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -3.868 -8.155 14.092 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -2.615 -8.125 12.829 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -3.546 -6.653 13.193 1.00 0.00 H new ATOM 721 N SER A 46 -2.377 -5.272 9.166 1.00 0.00 N ATOM 722 CA SER A 46 -1.818 -4.883 7.889 1.00 0.00 C ATOM 723 C SER A 46 -1.475 -6.114 7.058 1.00 0.00 C ATOM 724 O SER A 46 -0.476 -6.790 7.308 1.00 0.00 O ATOM 725 CB SER A 46 -0.583 -4.010 8.110 1.00 0.00 C ATOM 726 OG SER A 46 0.246 -4.538 9.133 1.00 0.00 O ATOM 0 H SER A 46 -1.714 -5.251 9.941 1.00 0.00 H new ATOM 0 HA SER A 46 -2.559 -4.304 7.337 1.00 0.00 H new ATOM 0 HB2 SER A 46 -0.016 -3.936 7.182 1.00 0.00 H new ATOM 0 HB3 SER A 46 -0.893 -2.999 8.375 1.00 0.00 H new ATOM 0 HG SER A 46 0.398 -5.492 8.971 1.00 0.00 H new ATOM 732 N VAL A 47 -2.327 -6.414 6.089 1.00 0.00 N ATOM 733 CA VAL A 47 -2.111 -7.545 5.211 1.00 0.00 C ATOM 734 C VAL A 47 -1.201 -7.138 4.064 1.00 0.00 C ATOM 735 O VAL A 47 -1.486 -6.186 3.341 1.00 0.00 O ATOM 736 CB VAL A 47 -3.443 -8.095 4.659 1.00 0.00 C ATOM 737 CG1 VAL A 47 -3.196 -9.193 3.629 1.00 0.00 C ATOM 738 CG2 VAL A 47 -4.307 -8.616 5.798 1.00 0.00 C ATOM 0 H VAL A 47 -3.177 -5.885 5.894 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.638 -8.338 5.790 1.00 0.00 H new ATOM 0 HB VAL A 47 -3.970 -7.281 4.162 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -4.151 -9.563 3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -2.614 -8.790 2.800 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.646 -10.011 4.094 1.00 0.00 H new ATOM 0 HG21 VAL A 47 -5.244 -9.002 5.397 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -3.779 -9.415 6.319 1.00 0.00 H new ATOM 0 HG23 VAL A 47 -4.517 -7.805 6.495 1.00 0.00 H new ATOM 748 N CYS A 48 -0.105 -7.854 3.903 1.00 0.00 N ATOM 749 CA CYS A 48 0.881 -7.503 2.905 1.00 0.00 C ATOM 750 C CYS A 48 0.533 -8.178 1.589 1.00 0.00 C ATOM 751 O CYS A 48 0.911 -9.321 1.327 1.00 0.00 O ATOM 752 CB CYS A 48 2.269 -7.893 3.401 1.00 0.00 C ATOM 753 SG CYS A 48 2.597 -7.310 5.096 1.00 0.00 S ATOM 0 H CYS A 48 0.123 -8.683 4.452 1.00 0.00 H new ATOM 0 HA CYS A 48 0.882 -6.426 2.735 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.371 -8.978 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 48 3.020 -7.481 2.727 1.00 0.00 H new ATOM 758 N ALA A 49 -0.239 -7.468 0.793 1.00 0.00 N ATOM 759 CA ALA A 49 -0.759 -7.988 -0.447 1.00 0.00 C ATOM 760 C ALA A 49 0.348 -8.132 -1.479 1.00 0.00 C ATOM 761 O ALA A 49 1.181 -7.242 -1.643 1.00 0.00 O ATOM 762 CB ALA A 49 -1.864 -7.074 -0.954 1.00 0.00 C ATOM 0 H ALA A 49 -0.523 -6.509 0.992 1.00 0.00 H new ATOM 0 HA ALA A 49 -1.174 -8.981 -0.273 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -2.258 -7.466 -1.892 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -2.664 -7.026 -0.215 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -1.462 -6.074 -1.119 1.00 0.00 H new ATOM 768 N ASN A 50 0.357 -9.269 -2.157 1.00 0.00 N ATOM 769 CA ASN A 50 1.336 -9.525 -3.201 1.00 0.00 C ATOM 770 C ASN A 50 1.028 -8.636 -4.391 1.00 0.00 C ATOM 771 O ASN A 50 -0.110 -8.603 -4.855 1.00 0.00 O ATOM 772 CB ASN A 50 1.297 -10.986 -3.670 1.00 0.00 C ATOM 773 CG ASN A 50 1.630 -12.014 -2.606 1.00 0.00 C ATOM 774 OD1 ASN A 50 1.229 -11.771 -1.366 1.00 0.00 O flip ATOM 775 ND2 ASN A 50 2.235 -13.039 -2.907 1.00 0.00 N flip ATOM 0 H ASN A 50 -0.304 -10.030 -2.002 1.00 0.00 H new ATOM 0 HA ASN A 50 2.325 -9.317 -2.793 1.00 0.00 H new ATOM 0 HB2 ASN A 50 0.302 -11.199 -4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.996 -11.104 -4.498 1.00 0.00 H new ATOM 0 HD21 ASN A 50 2.529 -13.193 -3.872 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.444 -13.736 -2.193 1.00 0.00 H new ATOM 782 N PRO A 51 2.022 -7.906 -4.900 1.00 0.00 N ATOM 783 CA PRO A 51 1.836 -7.023 -6.058 1.00 0.00 C ATOM 784 C PRO A 51 1.501 -7.795 -7.344 1.00 0.00 C ATOM 785 O PRO A 51 1.187 -7.204 -8.377 1.00 0.00 O ATOM 786 CB PRO A 51 3.186 -6.306 -6.193 1.00 0.00 C ATOM 787 CG PRO A 51 3.889 -6.533 -4.896 1.00 0.00 C ATOM 788 CD PRO A 51 3.393 -7.848 -4.375 1.00 0.00 C ATOM 0 HA PRO A 51 0.995 -6.344 -5.913 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.762 -6.707 -7.027 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.048 -5.242 -6.384 1.00 0.00 H new ATOM 0 HG2 PRO A 51 4.970 -6.553 -5.037 1.00 0.00 H new ATOM 0 HG3 PRO A 51 3.675 -5.729 -4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.999 -8.680 -4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 51 3.412 -7.885 -3.286 1.00 0.00 H new ATOM 796 N LYS A 52 1.563 -9.118 -7.252 1.00 0.00 N ATOM 797 CA LYS A 52 1.285 -10.007 -8.379 1.00 0.00 C ATOM 798 C LYS A 52 -0.211 -10.116 -8.640 1.00 0.00 C ATOM 799 O LYS A 52 -0.668 -10.164 -9.782 1.00 0.00 O ATOM 800 CB LYS A 52 1.806 -11.409 -8.064 1.00 0.00 C ATOM 801 CG LYS A 52 3.313 -11.511 -7.891 1.00 0.00 C ATOM 802 CD LYS A 52 3.714 -12.917 -7.461 1.00 0.00 C ATOM 803 CE LYS A 52 3.128 -13.977 -8.389 1.00 0.00 C ATOM 804 NZ LYS A 52 3.696 -13.907 -9.761 1.00 0.00 N ATOM 0 H LYS A 52 1.808 -9.608 -6.392 1.00 0.00 H new ATOM 0 HA LYS A 52 1.778 -9.591 -9.258 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.326 -11.762 -7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 52 1.501 -12.082 -8.865 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.809 -11.257 -8.828 1.00 0.00 H new ATOM 0 HG3 LYS A 52 3.648 -10.789 -7.147 1.00 0.00 H new ATOM 0 HD2 LYS A 52 4.801 -13.000 -7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.374 -13.097 -6.441 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.316 -14.966 -7.971 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.046 -13.853 -8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 3.267 -14.647 -10.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 3.494 -12.974 -10.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.725 -14.052 -9.719 1.00 0.00 H new ATOM 818 N GLN A 53 -0.956 -10.130 -7.556 1.00 0.00 N ATOM 819 CA GLN A 53 -2.343 -10.555 -7.560 1.00 0.00 C ATOM 820 C GLN A 53 -3.247 -9.529 -8.221 1.00 0.00 C ATOM 821 O GLN A 53 -3.140 -8.333 -7.957 1.00 0.00 O ATOM 822 CB GLN A 53 -2.783 -10.796 -6.119 1.00 0.00 C ATOM 823 CG GLN A 53 -1.645 -11.285 -5.239 1.00 0.00 C ATOM 824 CD GLN A 53 -2.050 -11.551 -3.815 1.00 0.00 C ATOM 825 OE1 GLN A 53 -2.007 -10.518 -2.994 1.00 0.00 O flip ATOM 826 NE2 GLN A 53 -2.419 -12.664 -3.459 1.00 0.00 N flip ATOM 0 H GLN A 53 -0.615 -9.845 -6.638 1.00 0.00 H new ATOM 0 HA GLN A 53 -2.425 -11.474 -8.140 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -3.186 -9.871 -5.706 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -3.589 -11.529 -6.106 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.234 -12.199 -5.667 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.847 -10.543 -5.247 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.436 -13.434 -4.128 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.709 -12.821 -2.494 1.00 0.00 H new ATOM 835 N THR A 54 -4.142 -10.009 -9.075 1.00 0.00 N ATOM 836 CA THR A 54 -5.081 -9.144 -9.768 1.00 0.00 C ATOM 837 C THR A 54 -6.185 -8.652 -8.845 1.00 0.00 C ATOM 838 O THR A 54 -6.754 -7.586 -9.072 1.00 0.00 O ATOM 839 CB THR A 54 -5.703 -9.850 -10.978 1.00 0.00 C ATOM 840 OG1 THR A 54 -5.827 -11.254 -10.711 1.00 0.00 O ATOM 841 CG2 THR A 54 -4.864 -9.624 -12.224 1.00 0.00 C ATOM 0 H THR A 54 -4.235 -10.999 -9.303 1.00 0.00 H new ATOM 0 HA THR A 54 -4.510 -8.282 -10.114 1.00 0.00 H new ATOM 0 HB THR A 54 -6.693 -9.430 -11.154 1.00 0.00 H new ATOM 0 HG1 THR A 54 -6.227 -11.700 -11.487 1.00 0.00 H new ATOM 0 HG21 THR A 54 -5.324 -10.134 -13.070 1.00 0.00 H new ATOM 0 HG22 THR A 54 -4.804 -8.556 -12.433 1.00 0.00 H new ATOM 0 HG23 THR A 54 -3.861 -10.020 -12.064 1.00 0.00 H new ATOM 849 N TRP A 55 -6.495 -9.416 -7.801 1.00 0.00 N ATOM 850 CA TRP A 55 -7.439 -8.946 -6.797 1.00 0.00 C ATOM 851 C TRP A 55 -6.840 -7.750 -6.087 1.00 0.00 C ATOM 852 O TRP A 55 -7.539 -6.814 -5.707 1.00 0.00 O ATOM 853 CB TRP A 55 -7.825 -10.055 -5.825 1.00 0.00 C ATOM 854 CG TRP A 55 -6.734 -10.477 -4.925 1.00 0.00 C ATOM 855 CD1 TRP A 55 -5.823 -11.434 -5.129 1.00 0.00 C ATOM 856 CD2 TRP A 55 -6.449 -9.935 -3.673 1.00 0.00 C ATOM 857 NE1 TRP A 55 -5.003 -11.546 -4.059 1.00 0.00 N ATOM 858 CE2 TRP A 55 -5.366 -10.623 -3.143 1.00 0.00 C ATOM 859 CE3 TRP A 55 -7.020 -8.941 -2.956 1.00 0.00 C ATOM 860 CZ2 TRP A 55 -4.839 -10.331 -1.898 1.00 0.00 C ATOM 861 CZ3 TRP A 55 -6.517 -8.642 -1.749 1.00 0.00 C ATOM 862 CH2 TRP A 55 -5.437 -9.324 -1.212 1.00 0.00 C ATOM 0 H TRP A 55 -6.113 -10.346 -7.631 1.00 0.00 H new ATOM 0 HA TRP A 55 -8.365 -8.641 -7.285 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.668 -9.717 -5.222 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -8.166 -10.920 -6.394 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -5.752 -12.034 -6.024 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -4.239 -12.215 -3.961 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -7.867 -8.397 -3.348 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.998 -10.874 -1.494 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.968 -7.844 -1.178 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.066 -9.051 -0.235 1.00 0.00 H new ATOM 873 N VAL A 56 -5.526 -7.775 -5.967 1.00 0.00 N ATOM 874 CA VAL A 56 -4.786 -6.652 -5.447 1.00 0.00 C ATOM 875 C VAL A 56 -4.815 -5.509 -6.446 1.00 0.00 C ATOM 876 O VAL A 56 -5.163 -4.387 -6.096 1.00 0.00 O ATOM 877 CB VAL A 56 -3.329 -7.048 -5.153 1.00 0.00 C ATOM 878 CG1 VAL A 56 -2.466 -5.835 -4.900 1.00 0.00 C ATOM 879 CG2 VAL A 56 -3.273 -7.976 -3.967 1.00 0.00 C ATOM 0 H VAL A 56 -4.948 -8.574 -6.228 1.00 0.00 H new ATOM 0 HA VAL A 56 -5.253 -6.333 -4.515 1.00 0.00 H new ATOM 0 HB VAL A 56 -2.939 -7.561 -6.032 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -1.443 -6.152 -4.696 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -2.477 -5.191 -5.779 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -2.853 -5.285 -4.042 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -2.237 -8.250 -3.768 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -3.690 -7.475 -3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.851 -8.875 -4.181 1.00 0.00 H new ATOM 889 N LYS A 57 -4.477 -5.821 -7.694 1.00 0.00 N ATOM 890 CA LYS A 57 -4.436 -4.828 -8.761 1.00 0.00 C ATOM 891 C LYS A 57 -5.798 -4.168 -8.956 1.00 0.00 C ATOM 892 O LYS A 57 -5.879 -3.021 -9.381 1.00 0.00 O ATOM 893 CB LYS A 57 -3.942 -5.467 -10.063 1.00 0.00 C ATOM 894 CG LYS A 57 -2.542 -6.051 -9.934 1.00 0.00 C ATOM 895 CD LYS A 57 -2.025 -6.614 -11.246 1.00 0.00 C ATOM 896 CE LYS A 57 -0.617 -7.151 -11.071 1.00 0.00 C ATOM 897 NZ LYS A 57 -0.037 -7.639 -12.346 1.00 0.00 N ATOM 0 H LYS A 57 -4.225 -6.763 -7.992 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.733 -4.046 -8.472 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.634 -6.254 -10.362 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.948 -4.719 -10.856 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -1.860 -5.278 -9.580 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -2.548 -6.839 -9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -2.684 -7.410 -11.593 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -2.033 -5.837 -12.011 1.00 0.00 H new ATOM 0 HE2 LYS A 57 0.020 -6.367 -10.661 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.628 -7.964 -10.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 0.925 -7.996 -12.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -0.629 -8.406 -12.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -0.000 -6.858 -13.032 1.00 0.00 H new ATOM 911 N TYR A 58 -6.864 -4.892 -8.634 1.00 0.00 N ATOM 912 CA TYR A 58 -8.204 -4.331 -8.649 1.00 0.00 C ATOM 913 C TYR A 58 -8.380 -3.345 -7.492 1.00 0.00 C ATOM 914 O TYR A 58 -8.701 -2.175 -7.706 1.00 0.00 O ATOM 915 CB TYR A 58 -9.254 -5.448 -8.574 1.00 0.00 C ATOM 916 CG TYR A 58 -10.592 -4.998 -8.026 1.00 0.00 C ATOM 917 CD1 TYR A 58 -11.271 -3.913 -8.570 1.00 0.00 C ATOM 918 CD2 TYR A 58 -11.170 -5.661 -6.954 1.00 0.00 C ATOM 919 CE1 TYR A 58 -12.485 -3.502 -8.058 1.00 0.00 C ATOM 920 CE2 TYR A 58 -12.382 -5.261 -6.437 1.00 0.00 C ATOM 921 CZ TYR A 58 -13.040 -4.182 -6.990 1.00 0.00 C ATOM 922 OH TYR A 58 -14.247 -3.777 -6.463 1.00 0.00 O ATOM 0 H TYR A 58 -6.822 -5.873 -8.359 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.346 -3.792 -9.586 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -9.402 -5.862 -9.572 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.869 -6.254 -7.949 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -10.841 -3.383 -9.407 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -10.660 -6.507 -6.517 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -12.998 -2.655 -8.489 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -12.816 -5.790 -5.601 1.00 0.00 H new ATOM 0 HH TYR A 58 -14.493 -4.365 -5.718 1.00 0.00 H new ATOM 932 N ILE A 59 -8.152 -3.823 -6.272 1.00 0.00 N ATOM 933 CA ILE A 59 -8.341 -3.007 -5.079 1.00 0.00 C ATOM 934 C ILE A 59 -7.432 -1.774 -5.111 1.00 0.00 C ATOM 935 O ILE A 59 -7.878 -0.653 -4.856 1.00 0.00 O ATOM 936 CB ILE A 59 -8.083 -3.822 -3.793 1.00 0.00 C ATOM 937 CG1 ILE A 59 -9.023 -5.026 -3.734 1.00 0.00 C ATOM 938 CG2 ILE A 59 -8.288 -2.960 -2.559 1.00 0.00 C ATOM 939 CD1 ILE A 59 -8.716 -5.983 -2.609 1.00 0.00 C ATOM 0 H ILE A 59 -7.835 -4.774 -6.084 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.380 -2.677 -5.071 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.050 -4.169 -3.813 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -10.048 -4.670 -3.627 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -8.970 -5.564 -4.681 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.101 -3.554 -1.665 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -7.598 -2.117 -2.585 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.313 -2.589 -2.540 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -9.425 -6.811 -2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -7.703 -6.369 -2.726 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -8.798 -5.462 -1.655 1.00 0.00 H new ATOM 951 N VAL A 60 -6.164 -1.979 -5.455 1.00 0.00 N ATOM 952 CA VAL A 60 -5.199 -0.882 -5.502 1.00 0.00 C ATOM 953 C VAL A 60 -5.488 0.067 -6.673 1.00 0.00 C ATOM 954 O VAL A 60 -5.145 1.251 -6.614 1.00 0.00 O ATOM 955 CB VAL A 60 -3.736 -1.393 -5.583 1.00 0.00 C ATOM 956 CG1 VAL A 60 -3.453 -2.075 -6.912 1.00 0.00 C ATOM 957 CG2 VAL A 60 -2.753 -0.253 -5.369 1.00 0.00 C ATOM 0 H VAL A 60 -5.780 -2.891 -5.705 1.00 0.00 H new ATOM 0 HA VAL A 60 -5.312 -0.332 -4.568 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.608 -2.128 -4.789 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -2.419 -2.419 -6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -4.122 -2.927 -7.033 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -3.615 -1.368 -7.726 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.734 -0.635 -5.430 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -2.903 0.506 -6.137 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -2.917 0.189 -4.386 1.00 0.00 H new ATOM 967 N ARG A 61 -6.121 -0.446 -7.729 1.00 0.00 N ATOM 968 CA ARG A 61 -6.551 0.393 -8.846 1.00 0.00 C ATOM 969 C ARG A 61 -7.533 1.444 -8.349 1.00 0.00 C ATOM 970 O ARG A 61 -7.448 2.615 -8.716 1.00 0.00 O ATOM 971 CB ARG A 61 -7.201 -0.461 -9.944 1.00 0.00 C ATOM 972 CG ARG A 61 -7.921 0.341 -11.016 1.00 0.00 C ATOM 973 CD ARG A 61 -8.501 -0.568 -12.086 1.00 0.00 C ATOM 974 NE ARG A 61 -9.444 0.129 -12.958 1.00 0.00 N ATOM 975 CZ ARG A 61 -9.770 -0.287 -14.182 1.00 0.00 C ATOM 976 NH1 ARG A 61 -9.190 -1.367 -14.697 1.00 0.00 N ATOM 977 NH2 ARG A 61 -10.681 0.373 -14.886 1.00 0.00 N ATOM 0 H ARG A 61 -6.346 -1.435 -7.833 1.00 0.00 H new ATOM 0 HA ARG A 61 -5.678 0.889 -9.270 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.431 -1.070 -10.418 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -7.911 -1.147 -9.482 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.720 0.927 -10.561 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.228 1.048 -11.472 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -7.691 -0.980 -12.687 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -9.004 -1.410 -11.610 1.00 0.00 H new ATOM 0 HE ARG A 61 -9.878 0.984 -12.610 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.494 -1.879 -14.155 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.441 -1.683 -15.634 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.132 1.198 -14.491 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.931 0.055 -15.822 1.00 0.00 H new ATOM 991 N LEU A 62 -8.452 1.017 -7.498 1.00 0.00 N ATOM 992 CA LEU A 62 -9.424 1.919 -6.907 1.00 0.00 C ATOM 993 C LEU A 62 -8.760 2.810 -5.865 1.00 0.00 C ATOM 994 O LEU A 62 -9.025 4.007 -5.803 1.00 0.00 O ATOM 995 CB LEU A 62 -10.581 1.128 -6.284 1.00 0.00 C ATOM 996 CG LEU A 62 -11.471 0.379 -7.281 1.00 0.00 C ATOM 997 CD1 LEU A 62 -12.591 -0.351 -6.554 1.00 0.00 C ATOM 998 CD2 LEU A 62 -12.042 1.338 -8.319 1.00 0.00 C ATOM 0 H LEU A 62 -8.544 0.046 -7.201 1.00 0.00 H new ATOM 0 HA LEU A 62 -9.829 2.555 -7.694 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -10.169 0.408 -5.577 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -11.203 1.816 -5.711 1.00 0.00 H new ATOM 0 HG LEU A 62 -10.858 -0.359 -7.799 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -13.213 -0.877 -7.278 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -12.163 -1.069 -5.854 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -13.200 0.369 -6.008 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -12.671 0.786 -9.017 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -12.638 2.102 -7.820 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -11.226 1.813 -8.863 1.00 0.00 H new ATOM 1010 N LEU A 63 -7.874 2.225 -5.068 1.00 0.00 N ATOM 1011 CA LEU A 63 -7.184 2.961 -4.016 1.00 0.00 C ATOM 1012 C LEU A 63 -6.319 4.090 -4.578 1.00 0.00 C ATOM 1013 O LEU A 63 -6.384 5.223 -4.105 1.00 0.00 O ATOM 1014 CB LEU A 63 -6.344 2.009 -3.170 1.00 0.00 C ATOM 1015 CG LEU A 63 -7.052 1.446 -1.928 1.00 0.00 C ATOM 1016 CD1 LEU A 63 -8.523 1.822 -1.894 1.00 0.00 C ATOM 1017 CD2 LEU A 63 -6.902 -0.056 -1.876 1.00 0.00 C ATOM 0 H LEU A 63 -7.616 1.240 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.943 3.422 -3.384 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -6.025 1.176 -3.796 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -5.442 2.531 -2.850 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.576 1.889 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -8.985 1.404 -1.000 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -8.621 2.907 -1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -9.021 1.425 -2.779 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -7.408 -0.442 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -7.345 -0.497 -2.769 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -5.844 -0.315 -1.830 1.00 0.00 H new ATOM 1029 N SER A 64 -5.550 3.789 -5.611 1.00 0.00 N ATOM 1030 CA SER A 64 -4.576 4.738 -6.140 1.00 0.00 C ATOM 1031 C SER A 64 -5.228 5.996 -6.723 1.00 0.00 C ATOM 1032 O SER A 64 -4.597 7.050 -6.774 1.00 0.00 O ATOM 1033 CB SER A 64 -3.688 4.064 -7.192 1.00 0.00 C ATOM 1034 OG SER A 64 -4.459 3.375 -8.164 1.00 0.00 O ATOM 0 H SER A 64 -5.579 2.896 -6.102 1.00 0.00 H new ATOM 0 HA SER A 64 -3.962 5.059 -5.299 1.00 0.00 H new ATOM 0 HB2 SER A 64 -3.070 4.816 -7.683 1.00 0.00 H new ATOM 0 HB3 SER A 64 -3.010 3.365 -6.702 1.00 0.00 H new ATOM 0 HG SER A 64 -4.754 2.515 -7.798 1.00 0.00 H new