USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 344 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 37 HIS : no HE2:sc= -2.16 K(o=-2.5,f=-3.9!) USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= -0.292 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 171:sc= 1.22 (180deg=-0.00918) USER MOD Set 2.2: A 31 THR OG1 : rot -170:sc= 0.911 USER MOD Set 3.1: A 16 ASN : amide:sc= 1.29 K(o=2.3,f=-9.4!) USER MOD Set 3.2: A 18 THR OG1 : rot 87:sc= 0.991 USER MOD Set 4.1: A 9 LYS NZ :NH3+ -170:sc= -2.05! (180deg=-3.38!) USER MOD Set 4.2: A 26 THR OG1 : rot -78:sc= 1.77 USER MOD Set 5.1: A 7 SER OG : rot -80:sc= 1.93 USER MOD Set 5.2: A 42 LYS NZ :NH3+ 171:sc= 1.53 (180deg=0.728) USER MOD Single : A 1 ARG N :NH3+ 153:sc= 2.15 (180deg=0.863) USER MOD Single : A 2 MET CE :methyl -162:sc= -0.1 (180deg=-0.502) USER MOD Single : A 4 LYS NZ :NH3+ 175:sc= 1.16 (180deg=1.1) USER MOD Single : A 5 THR OG1 : rot -110:sc= -0.416 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.892 K(o=0.89,f=-6!) USER MOD Single : A 19 ASN : amide:sc= -3.21! C(o=-3.2!,f=-4.3!) USER MOD Single : A 22 ASN : amide:sc= 0.478 K(o=0.48,f=-4.7!) USER MOD Single : A 33 SER OG : rot 5:sc= 0.788 USER MOD Single : A 46 TYR OH : rot 180:sc= -0.67 USER MOD Single : A 47 LYS NZ :NH3+ 179:sc= 0.0708 (180deg=0.0554) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.118 -6.037 4.426 1.00 0.00 N ATOM 2 CA ARG A 1 13.736 -6.330 4.836 1.00 0.00 C ATOM 3 C ARG A 1 12.727 -5.590 3.982 1.00 0.00 C ATOM 4 O ARG A 1 12.996 -4.504 3.494 1.00 0.00 O ATOM 5 CB ARG A 1 13.501 -5.997 6.313 1.00 0.00 C ATOM 6 CG ARG A 1 14.121 -6.971 7.299 1.00 0.00 C ATOM 7 CD ARG A 1 14.022 -6.436 8.719 1.00 0.00 C ATOM 8 NE ARG A 1 14.443 -7.441 9.728 1.00 0.00 N ATOM 9 CZ ARG A 1 15.559 -7.364 10.494 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.476 -6.439 10.256 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.764 -8.263 11.467 1.00 0.00 N ATOM 0 H1 ARG A 1 15.754 -6.154 5.240 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.401 -6.691 3.669 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.177 -5.058 4.079 1.00 0.00 H new ATOM 0 HA ARG A 1 13.594 -7.401 4.692 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.897 -5.001 6.512 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.427 -5.955 6.494 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.616 -7.935 7.232 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.166 -7.141 7.041 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.644 -5.546 8.814 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.995 -6.131 8.920 1.00 0.00 H new ATOM 0 HE ARG A 1 13.843 -8.256 9.855 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.346 -5.777 9.491 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.312 -6.389 10.838 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.081 -9.003 11.630 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.603 -8.207 12.045 1.00 0.00 H new ATOM 27 N MET A 2 11.571 -6.196 3.803 1.00 0.00 N ATOM 28 CA MET A 2 10.463 -5.573 3.112 1.00 0.00 C ATOM 29 C MET A 2 9.495 -5.094 4.127 1.00 0.00 C ATOM 30 O MET A 2 8.850 -5.879 4.806 1.00 0.00 O ATOM 31 CB MET A 2 9.781 -6.532 2.138 1.00 0.00 C ATOM 32 CG MET A 2 10.618 -6.853 0.921 1.00 0.00 C ATOM 33 SD MET A 2 9.827 -8.007 -0.220 1.00 0.00 S ATOM 34 CE MET A 2 9.616 -9.461 0.810 1.00 0.00 C ATOM 0 H MET A 2 11.374 -7.140 4.135 1.00 0.00 H new ATOM 0 HA MET A 2 10.841 -4.741 2.518 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.543 -7.459 2.660 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.836 -6.097 1.814 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.842 -5.927 0.391 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.570 -7.272 1.246 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.445 -10.333 0.178 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.514 -9.617 1.408 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.760 -9.318 1.470 1.00 0.00 H new ATOM 44 N CYS A 3 9.471 -3.829 4.292 1.00 0.00 N ATOM 45 CA CYS A 3 8.576 -3.203 5.208 1.00 0.00 C ATOM 46 C CYS A 3 7.251 -2.973 4.554 1.00 0.00 C ATOM 47 O CYS A 3 7.157 -2.207 3.588 1.00 0.00 O ATOM 48 CB CYS A 3 9.147 -1.882 5.696 1.00 0.00 C ATOM 49 SG CYS A 3 10.346 -1.983 7.039 1.00 0.00 S ATOM 0 H CYS A 3 10.078 -3.181 3.791 1.00 0.00 H new ATOM 0 HA CYS A 3 8.443 -3.863 6.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.619 -1.380 4.852 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.320 -1.250 6.021 1.00 0.00 H new ATOM 54 N LYS A 4 6.246 -3.652 5.050 1.00 0.00 N ATOM 55 CA LYS A 4 4.921 -3.489 4.555 1.00 0.00 C ATOM 56 C LYS A 4 4.226 -2.451 5.434 1.00 0.00 C ATOM 57 O LYS A 4 3.965 -2.685 6.606 1.00 0.00 O ATOM 58 CB LYS A 4 4.184 -4.840 4.577 1.00 0.00 C ATOM 59 CG LYS A 4 2.870 -4.833 3.825 1.00 0.00 C ATOM 60 CD LYS A 4 2.203 -6.206 3.761 1.00 0.00 C ATOM 61 CE LYS A 4 1.748 -6.718 5.121 1.00 0.00 C ATOM 62 NZ LYS A 4 1.103 -8.055 5.021 1.00 0.00 N ATOM 0 H LYS A 4 6.334 -4.330 5.807 1.00 0.00 H new ATOM 0 HA LYS A 4 4.925 -3.144 3.521 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.833 -5.604 4.149 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.997 -5.124 5.613 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.190 -4.128 4.303 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.042 -4.473 2.811 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.343 -6.154 3.094 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.901 -6.921 3.326 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.605 -6.777 5.792 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.047 -6.008 5.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.884 -8.407 5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.224 -7.976 4.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.750 -8.718 4.548 1.00 0.00 H new ATOM 76 N THR A 5 3.986 -1.318 4.866 1.00 0.00 N ATOM 77 CA THR A 5 3.416 -0.181 5.533 1.00 0.00 C ATOM 78 C THR A 5 1.986 0.068 5.027 1.00 0.00 C ATOM 79 O THR A 5 1.754 0.031 3.843 1.00 0.00 O ATOM 80 CB THR A 5 4.324 1.025 5.214 1.00 0.00 C ATOM 81 OG1 THR A 5 5.648 0.763 5.730 1.00 0.00 O ATOM 82 CG2 THR A 5 3.785 2.329 5.769 1.00 0.00 C ATOM 0 H THR A 5 4.188 -1.144 3.881 1.00 0.00 H new ATOM 0 HA THR A 5 3.357 -0.344 6.609 1.00 0.00 H new ATOM 0 HB THR A 5 4.356 1.145 4.131 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.824 1.352 6.493 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.465 3.142 5.514 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.803 2.529 5.340 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.699 2.255 6.853 1.00 0.00 H new ATOM 90 N PRO A 6 1.008 0.261 5.915 1.00 0.00 N ATOM 91 CA PRO A 6 -0.363 0.536 5.501 1.00 0.00 C ATOM 92 C PRO A 6 -0.491 1.882 4.788 1.00 0.00 C ATOM 93 O PRO A 6 -0.072 2.903 5.310 1.00 0.00 O ATOM 94 CB PRO A 6 -1.160 0.538 6.807 1.00 0.00 C ATOM 95 CG PRO A 6 -0.156 0.750 7.892 1.00 0.00 C ATOM 96 CD PRO A 6 1.158 0.225 7.380 1.00 0.00 C ATOM 0 HA PRO A 6 -0.721 -0.204 4.785 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.910 1.329 6.807 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.691 -0.404 6.943 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.077 1.808 8.144 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.453 0.227 8.801 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.992 0.844 7.711 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.350 -0.787 7.737 1.00 0.00 H new ATOM 104 N SER A 7 -1.054 1.841 3.592 1.00 0.00 N ATOM 105 CA SER A 7 -1.266 3.033 2.767 1.00 0.00 C ATOM 106 C SER A 7 -2.147 4.058 3.477 1.00 0.00 C ATOM 107 O SER A 7 -3.183 3.684 4.117 1.00 0.00 O ATOM 108 CB SER A 7 -1.912 2.613 1.460 1.00 0.00 C ATOM 109 OG SER A 7 -3.050 1.756 1.719 1.00 0.00 O ATOM 0 H SER A 7 -1.381 0.978 3.158 1.00 0.00 H new ATOM 0 HA SER A 7 -0.301 3.504 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.230 3.494 0.903 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.186 2.088 0.839 1.00 0.00 H new ATOM 0 HG SER A 7 -2.738 0.846 1.907 1.00 0.00 H new ATOM 115 N GLY A 8 -1.778 5.306 3.362 1.00 0.00 N ATOM 116 CA GLY A 8 -2.488 6.351 4.013 1.00 0.00 C ATOM 117 C GLY A 8 -3.534 7.009 3.137 1.00 0.00 C ATOM 118 O GLY A 8 -4.654 7.322 3.610 1.00 0.00 O ATOM 0 H GLY A 8 -0.977 5.617 2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.972 5.951 4.904 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.778 7.107 4.348 1.00 0.00 H new ATOM 122 N LYS A 9 -3.265 7.192 1.849 1.00 0.00 N ATOM 123 CA LYS A 9 -4.196 7.921 1.074 1.00 0.00 C ATOM 124 C LYS A 9 -5.026 7.058 0.220 1.00 0.00 C ATOM 125 O LYS A 9 -5.966 7.523 -0.410 1.00 0.00 O ATOM 126 CB LYS A 9 -3.593 9.034 0.329 1.00 0.00 C ATOM 127 CG LYS A 9 -2.677 8.679 -0.712 1.00 0.00 C ATOM 128 CD LYS A 9 -2.374 9.898 -1.417 1.00 0.00 C ATOM 129 CE LYS A 9 -1.827 9.569 -2.739 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.567 8.813 -2.638 1.00 0.00 N ATOM 0 H LYS A 9 -2.439 6.852 1.357 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.871 8.382 1.796 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.396 9.627 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.072 9.678 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.772 8.234 -0.298 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -3.117 7.941 -1.383 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.274 10.504 -1.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.656 10.491 -0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.557 8.985 -3.299 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.656 10.488 -3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.126 8.746 -3.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 0.079 9.301 -1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.764 7.857 -2.279 1.00 0.00 H new ATOM 193 N TYR A 13 -10.583 -0.202 -3.332 1.00 0.00 N ATOM 194 CA TYR A 13 -10.275 -1.604 -3.422 1.00 0.00 C ATOM 195 C TYR A 13 -8.945 -1.878 -4.074 1.00 0.00 C ATOM 196 O TYR A 13 -8.731 -1.570 -5.240 1.00 0.00 O ATOM 197 CB TYR A 13 -11.380 -2.362 -4.141 1.00 0.00 C ATOM 198 CG TYR A 13 -12.338 -3.024 -3.204 1.00 0.00 C ATOM 199 CD1 TYR A 13 -12.033 -4.264 -2.698 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.526 -2.425 -2.816 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.866 -4.909 -1.835 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.385 -3.067 -1.940 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.045 -4.314 -1.453 1.00 0.00 C ATOM 204 OH TYR A 13 -14.877 -4.963 -0.582 1.00 0.00 O ATOM 0 HA TYR A 13 -10.205 -1.963 -2.395 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.927 -1.673 -4.784 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.934 -3.116 -4.789 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.109 -4.740 -2.992 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.784 -1.449 -3.200 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.602 -5.884 -1.452 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.311 -2.598 -1.641 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.668 -4.410 -0.411 1.00 0.00 H new ATOM 214 N CYS A 14 -8.058 -2.481 -3.326 1.00 0.00 N ATOM 215 CA CYS A 14 -6.769 -2.863 -3.853 1.00 0.00 C ATOM 216 C CYS A 14 -6.892 -4.245 -4.506 1.00 0.00 C ATOM 217 O CYS A 14 -6.533 -5.268 -3.920 1.00 0.00 O ATOM 218 CB CYS A 14 -5.713 -2.895 -2.735 1.00 0.00 C ATOM 219 SG CYS A 14 -3.968 -2.875 -3.289 1.00 0.00 S ATOM 0 H CYS A 14 -8.203 -2.720 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.450 -2.131 -4.595 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.877 -2.038 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.874 -3.790 -2.134 1.00 0.00 H new ATOM 224 N VAL A 15 -7.543 -4.296 -5.629 1.00 0.00 N ATOM 225 CA VAL A 15 -7.623 -5.529 -6.377 1.00 0.00 C ATOM 226 C VAL A 15 -6.313 -5.802 -7.123 1.00 0.00 C ATOM 227 O VAL A 15 -5.764 -6.905 -7.041 1.00 0.00 O ATOM 228 CB VAL A 15 -8.862 -5.595 -7.325 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.142 -5.654 -6.505 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.911 -4.398 -8.278 1.00 0.00 C ATOM 0 H VAL A 15 -8.027 -3.504 -6.052 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.771 -6.328 -5.650 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.770 -6.499 -7.927 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.001 -5.700 -7.174 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.128 -6.541 -5.872 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.216 -4.764 -5.881 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.787 -4.481 -8.921 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.970 -3.475 -7.701 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.010 -4.385 -8.892 1.00 0.00 H new ATOM 240 N ASN A 16 -5.786 -4.780 -7.766 1.00 0.00 N ATOM 241 CA ASN A 16 -4.554 -4.881 -8.525 1.00 0.00 C ATOM 242 C ASN A 16 -3.451 -4.236 -7.697 1.00 0.00 C ATOM 243 O ASN A 16 -3.693 -3.264 -6.991 1.00 0.00 O ATOM 244 CB ASN A 16 -4.720 -4.141 -9.882 1.00 0.00 C ATOM 245 CG ASN A 16 -3.553 -4.303 -10.874 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.399 -4.518 -10.508 1.00 0.00 O ATOM 247 ND2 ASN A 16 -3.842 -4.153 -12.141 1.00 0.00 N ATOM 0 H ASN A 16 -6.203 -3.849 -7.777 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.305 -5.922 -8.733 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.632 -4.497 -10.360 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.859 -3.079 -9.682 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.105 -4.214 -12.843 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.805 -3.975 -12.427 1.00 0.00 H new ATOM 254 N ASN A 17 -2.263 -4.766 -7.767 1.00 0.00 N ATOM 255 CA ASN A 17 -1.151 -4.224 -6.999 1.00 0.00 C ATOM 256 C ASN A 17 -0.672 -2.908 -7.584 1.00 0.00 C ATOM 257 O ASN A 17 -0.165 -2.067 -6.879 1.00 0.00 O ATOM 258 CB ASN A 17 0.019 -5.209 -6.907 1.00 0.00 C ATOM 259 CG ASN A 17 -0.327 -6.493 -6.169 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.283 -6.549 -4.951 1.00 0.00 O ATOM 261 ND2 ASN A 17 -0.613 -7.547 -6.902 1.00 0.00 N ATOM 0 H ASN A 17 -2.028 -5.573 -8.345 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.524 -4.049 -5.990 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.355 -5.457 -7.914 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.854 -4.723 -6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.806 -8.443 -6.454 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -0.642 -7.469 -7.919 1.00 0.00 H new ATOM 268 N THR A 18 -0.872 -2.743 -8.870 1.00 0.00 N ATOM 269 CA THR A 18 -0.445 -1.561 -9.622 1.00 0.00 C ATOM 270 C THR A 18 -1.099 -0.239 -9.085 1.00 0.00 C ATOM 271 O THR A 18 -0.436 0.793 -9.010 1.00 0.00 O ATOM 272 CB THR A 18 -0.799 -1.767 -11.108 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.281 -3.042 -11.521 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.197 -0.676 -11.982 1.00 0.00 C ATOM 0 H THR A 18 -1.347 -3.437 -9.447 1.00 0.00 H new ATOM 0 HA THR A 18 0.632 -1.448 -9.497 1.00 0.00 H new ATOM 0 HB THR A 18 -1.882 -1.726 -11.221 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.937 -3.742 -11.322 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.467 -0.853 -13.023 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.580 0.295 -11.668 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.888 -0.687 -11.882 1.00 0.00 H new ATOM 282 N ASN A 19 -2.378 -0.279 -8.681 1.00 0.00 N ATOM 283 CA ASN A 19 -3.031 0.910 -8.125 1.00 0.00 C ATOM 284 C ASN A 19 -2.444 1.245 -6.789 1.00 0.00 C ATOM 285 O ASN A 19 -2.146 2.406 -6.508 1.00 0.00 O ATOM 286 CB ASN A 19 -4.570 0.774 -8.018 1.00 0.00 C ATOM 287 CG ASN A 19 -5.045 -0.565 -7.536 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.311 -1.450 -8.332 1.00 0.00 O ATOM 289 ND2 ASN A 19 -5.155 -0.735 -6.254 1.00 0.00 N ATOM 0 H ASN A 19 -2.970 -1.108 -8.728 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.843 1.723 -8.826 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.944 1.543 -7.342 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.008 0.970 -8.997 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -5.473 -1.631 -5.884 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -4.924 0.027 -5.617 1.00 0.00 H new ATOM 296 N CYS A 20 -2.226 0.211 -5.992 1.00 0.00 N ATOM 297 CA CYS A 20 -1.624 0.339 -4.673 1.00 0.00 C ATOM 298 C CYS A 20 -0.294 0.945 -4.845 1.00 0.00 C ATOM 299 O CYS A 20 0.076 1.902 -4.177 1.00 0.00 O ATOM 300 CB CYS A 20 -1.375 -1.029 -4.104 1.00 0.00 C ATOM 301 SG CYS A 20 -0.966 -1.047 -2.345 1.00 0.00 S ATOM 0 H CYS A 20 -2.464 -0.749 -6.244 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.279 0.925 -4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.262 -1.642 -4.264 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.561 -1.496 -4.658 1.00 0.00 H new ATOM 306 N LYS A 21 0.391 0.384 -5.814 1.00 0.00 N ATOM 307 CA LYS A 21 1.704 0.707 -6.152 1.00 0.00 C ATOM 308 C LYS A 21 1.797 2.190 -6.379 1.00 0.00 C ATOM 309 O LYS A 21 2.541 2.854 -5.722 1.00 0.00 O ATOM 310 CB LYS A 21 2.057 0.000 -7.431 1.00 0.00 C ATOM 311 CG LYS A 21 3.434 -0.548 -7.563 1.00 0.00 C ATOM 312 CD LYS A 21 3.481 -1.355 -8.844 1.00 0.00 C ATOM 313 CE LYS A 21 4.860 -1.827 -9.169 1.00 0.00 C ATOM 314 NZ LYS A 21 5.425 -2.739 -8.133 1.00 0.00 N ATOM 0 H LYS A 21 -0.001 -0.349 -6.405 1.00 0.00 H new ATOM 0 HA LYS A 21 2.383 0.408 -5.353 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.355 -0.823 -7.564 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.893 0.695 -8.254 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.167 0.258 -7.591 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.681 -1.174 -6.706 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.818 -2.215 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.104 -0.748 -9.667 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.844 -2.343 -10.129 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.516 -0.964 -9.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.313 -3.152 -8.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.611 -2.202 -7.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.745 -3.500 -7.932 1.00 0.00 H new ATOM 328 N ASN A 22 0.952 2.693 -7.270 1.00 0.00 N ATOM 329 CA ASN A 22 0.958 4.101 -7.657 1.00 0.00 C ATOM 330 C ASN A 22 0.648 5.006 -6.494 1.00 0.00 C ATOM 331 O ASN A 22 1.280 6.056 -6.330 1.00 0.00 O ATOM 332 CB ASN A 22 -0.004 4.379 -8.818 1.00 0.00 C ATOM 333 CG ASN A 22 0.418 3.686 -10.106 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.609 3.438 -10.335 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.533 3.381 -10.956 1.00 0.00 N ATOM 0 H ASN A 22 0.242 2.137 -7.746 1.00 0.00 H new ATOM 0 HA ASN A 22 1.970 4.321 -7.996 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.005 4.048 -8.543 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.060 5.454 -8.989 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.301 2.925 -11.838 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.504 3.600 -10.735 1.00 0.00 H new ATOM 342 N VAL A 23 -0.294 4.603 -5.669 1.00 0.00 N ATOM 343 CA VAL A 23 -0.661 5.389 -4.503 1.00 0.00 C ATOM 344 C VAL A 23 0.488 5.406 -3.492 1.00 0.00 C ATOM 345 O VAL A 23 0.811 6.452 -2.928 1.00 0.00 O ATOM 346 CB VAL A 23 -1.968 4.884 -3.851 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.342 5.733 -2.652 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.098 4.882 -4.867 1.00 0.00 C ATOM 0 H VAL A 23 -0.821 3.737 -5.781 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.849 6.410 -4.837 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.801 3.864 -3.506 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.265 5.355 -2.213 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.543 5.689 -1.912 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.487 6.766 -2.969 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.012 4.524 -4.394 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.255 5.894 -5.239 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.839 4.226 -5.698 1.00 0.00 H new ATOM 358 N CYS A 24 1.118 4.289 -3.311 1.00 0.00 N ATOM 359 CA CYS A 24 2.275 4.196 -2.454 1.00 0.00 C ATOM 360 C CYS A 24 3.449 4.977 -3.044 1.00 0.00 C ATOM 361 O CYS A 24 4.145 5.686 -2.338 1.00 0.00 O ATOM 362 CB CYS A 24 2.626 2.734 -2.213 1.00 0.00 C ATOM 363 SG CYS A 24 1.370 1.862 -1.249 1.00 0.00 S ATOM 0 H CYS A 24 0.850 3.409 -3.751 1.00 0.00 H new ATOM 0 HA CYS A 24 2.044 4.648 -1.489 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.754 2.233 -3.172 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.582 2.676 -1.693 1.00 0.00 H new ATOM 368 N ARG A 25 3.611 4.900 -4.353 1.00 0.00 N ATOM 369 CA ARG A 25 4.668 5.624 -5.058 1.00 0.00 C ATOM 370 C ARG A 25 4.470 7.131 -4.935 1.00 0.00 C ATOM 371 O ARG A 25 5.420 7.884 -4.908 1.00 0.00 O ATOM 372 CB ARG A 25 4.748 5.169 -6.518 1.00 0.00 C ATOM 373 CG ARG A 25 5.160 3.705 -6.640 1.00 0.00 C ATOM 374 CD ARG A 25 4.880 3.139 -8.016 1.00 0.00 C ATOM 375 NE ARG A 25 5.804 3.627 -9.024 1.00 0.00 N ATOM 376 CZ ARG A 25 5.537 3.813 -10.334 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.296 3.649 -10.813 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.520 4.192 -11.161 1.00 0.00 N ATOM 0 H ARG A 25 3.017 4.336 -4.962 1.00 0.00 H new ATOM 0 HA ARG A 25 5.625 5.390 -4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.779 5.314 -6.996 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.464 5.793 -7.053 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.224 3.610 -6.421 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.627 3.117 -5.893 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.936 2.051 -7.975 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.862 3.395 -8.309 1.00 0.00 H new ATOM 0 HE ARG A 25 6.749 3.852 -8.711 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.538 3.380 -10.185 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.109 3.793 -11.805 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.463 4.338 -10.800 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.326 4.335 -12.152 1.00 0.00 H new ATOM 392 N THR A 26 3.218 7.551 -4.831 1.00 0.00 N ATOM 393 CA THR A 26 2.910 8.950 -4.620 1.00 0.00 C ATOM 394 C THR A 26 3.015 9.364 -3.140 1.00 0.00 C ATOM 395 O THR A 26 3.275 10.511 -2.836 1.00 0.00 O ATOM 396 CB THR A 26 1.533 9.323 -5.190 1.00 0.00 C ATOM 397 OG1 THR A 26 0.598 8.249 -5.019 1.00 0.00 O ATOM 398 CG2 THR A 26 1.615 9.736 -6.637 1.00 0.00 C ATOM 0 H THR A 26 2.403 6.941 -4.890 1.00 0.00 H new ATOM 0 HA THR A 26 3.668 9.510 -5.167 1.00 0.00 H new ATOM 0 HB THR A 26 1.174 10.184 -4.626 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.761 7.562 -5.698 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.619 9.991 -7.000 1.00 0.00 H new ATOM 0 HG22 THR A 26 2.269 10.603 -6.731 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.016 8.913 -7.228 1.00 0.00 H new ATOM 406 N GLU A 27 2.714 8.436 -2.244 1.00 0.00 N ATOM 407 CA GLU A 27 2.917 8.657 -0.788 1.00 0.00 C ATOM 408 C GLU A 27 4.404 8.778 -0.432 1.00 0.00 C ATOM 409 O GLU A 27 4.772 9.543 0.449 1.00 0.00 O ATOM 410 CB GLU A 27 2.217 7.575 0.073 1.00 0.00 C ATOM 411 CG GLU A 27 0.711 7.730 0.097 1.00 0.00 C ATOM 412 CD GLU A 27 -0.058 6.657 0.858 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.339 6.284 1.948 1.00 0.00 O ATOM 414 OE2 GLU A 27 -1.149 6.260 0.377 1.00 0.00 O ATOM 0 H GLU A 27 2.329 7.521 -2.480 1.00 0.00 H new ATOM 0 HA GLU A 27 2.444 9.610 -0.550 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.470 6.588 -0.315 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.599 7.625 1.093 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.472 8.699 0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.351 7.747 -0.932 1.00 0.00 H new ATOM 421 N GLY A 28 5.237 8.033 -1.126 1.00 0.00 N ATOM 422 CA GLY A 28 6.668 8.116 -0.900 1.00 0.00 C ATOM 423 C GLY A 28 7.283 6.754 -0.710 1.00 0.00 C ATOM 424 O GLY A 28 8.185 6.566 0.105 1.00 0.00 O ATOM 0 H GLY A 28 4.954 7.368 -1.846 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.142 8.614 -1.746 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.862 8.729 -0.020 1.00 0.00 H new ATOM 428 N PHE A 29 6.789 5.800 -1.450 1.00 0.00 N ATOM 429 CA PHE A 29 7.248 4.447 -1.360 1.00 0.00 C ATOM 430 C PHE A 29 7.652 3.963 -2.725 1.00 0.00 C ATOM 431 O PHE A 29 7.066 4.369 -3.720 1.00 0.00 O ATOM 432 CB PHE A 29 6.144 3.541 -0.821 1.00 0.00 C ATOM 433 CG PHE A 29 5.677 3.889 0.551 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.653 4.803 0.738 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.251 3.294 1.648 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.211 5.122 1.994 1.00 0.00 C ATOM 437 CE2 PHE A 29 5.825 3.597 2.914 1.00 0.00 C ATOM 438 CZ PHE A 29 4.797 4.520 3.096 1.00 0.00 C ATOM 0 H PHE A 29 6.050 5.944 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 29 8.100 4.414 -0.681 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.294 3.580 -1.502 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.504 2.512 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.196 5.272 -0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.048 2.578 1.511 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.412 5.837 2.125 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.284 3.122 3.768 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.458 4.765 4.092 1.00 0.00 H new ATOM 448 N PRO A 30 8.658 3.093 -2.797 1.00 0.00 N ATOM 449 CA PRO A 30 9.112 2.522 -4.064 1.00 0.00 C ATOM 450 C PRO A 30 8.024 1.686 -4.753 1.00 0.00 C ATOM 451 O PRO A 30 7.942 1.631 -5.990 1.00 0.00 O ATOM 452 CB PRO A 30 10.288 1.612 -3.664 1.00 0.00 C ATOM 453 CG PRO A 30 10.191 1.443 -2.184 1.00 0.00 C ATOM 454 CD PRO A 30 9.465 2.636 -1.654 1.00 0.00 C ATOM 0 HA PRO A 30 9.380 3.304 -4.775 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.227 0.649 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.241 2.060 -3.944 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.658 0.525 -1.935 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.183 1.366 -1.739 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.839 2.376 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.157 3.409 -1.318 1.00 0.00 H new ATOM 462 N THR A 31 7.178 1.045 -3.964 1.00 0.00 N ATOM 463 CA THR A 31 6.185 0.188 -4.509 1.00 0.00 C ATOM 464 C THR A 31 5.063 -0.026 -3.493 1.00 0.00 C ATOM 465 O THR A 31 5.181 0.365 -2.329 1.00 0.00 O ATOM 466 CB THR A 31 6.836 -1.174 -4.959 1.00 0.00 C ATOM 467 OG1 THR A 31 5.857 -2.110 -5.498 1.00 0.00 O ATOM 468 CG2 THR A 31 7.615 -1.818 -3.810 1.00 0.00 C ATOM 0 H THR A 31 7.173 1.114 -2.946 1.00 0.00 H new ATOM 0 HA THR A 31 5.747 0.653 -5.392 1.00 0.00 H new ATOM 0 HB THR A 31 7.531 -0.935 -5.764 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.275 -2.989 -5.615 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.054 -2.757 -4.149 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.407 -1.144 -3.485 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.940 -2.013 -2.977 1.00 0.00 H new ATOM 476 N GLY A 32 4.008 -0.641 -3.942 1.00 0.00 N ATOM 477 CA GLY A 32 2.875 -0.915 -3.144 1.00 0.00 C ATOM 478 C GLY A 32 2.276 -2.173 -3.643 1.00 0.00 C ATOM 479 O GLY A 32 2.494 -2.531 -4.824 1.00 0.00 O ATOM 0 H GLY A 32 3.921 -0.971 -4.903 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.158 -1.014 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.156 -0.098 -3.204 1.00 0.00 H new ATOM 483 N SER A 33 1.592 -2.855 -2.802 1.00 0.00 N ATOM 484 CA SER A 33 1.011 -4.133 -3.094 1.00 0.00 C ATOM 485 C SER A 33 -0.179 -4.408 -2.149 1.00 0.00 C ATOM 486 O SER A 33 -0.280 -3.818 -1.078 1.00 0.00 O ATOM 487 CB SER A 33 2.104 -5.200 -3.003 1.00 0.00 C ATOM 488 OG SER A 33 3.027 -5.072 -4.085 1.00 0.00 O ATOM 0 H SER A 33 1.408 -2.535 -1.851 1.00 0.00 H new ATOM 0 HA SER A 33 0.607 -4.151 -4.106 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.633 -5.106 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.653 -6.192 -3.019 1.00 0.00 H new ATOM 0 HG SER A 33 2.806 -4.276 -4.611 1.00 0.00 H new ATOM 494 N CYS A 34 -1.050 -5.286 -2.549 1.00 0.00 N ATOM 495 CA CYS A 34 -2.286 -5.511 -1.849 1.00 0.00 C ATOM 496 C CYS A 34 -2.151 -6.612 -0.819 1.00 0.00 C ATOM 497 O CYS A 34 -1.366 -7.549 -0.984 1.00 0.00 O ATOM 498 CB CYS A 34 -3.384 -5.867 -2.837 1.00 0.00 C ATOM 499 SG CYS A 34 -3.604 -4.664 -4.195 1.00 0.00 S ATOM 0 H CYS A 34 -0.925 -5.871 -3.375 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.544 -4.590 -1.327 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.165 -6.844 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.326 -5.960 -2.296 1.00 0.00 H new ATOM 504 N ASP A 35 -2.928 -6.491 0.216 1.00 0.00 N ATOM 505 CA ASP A 35 -2.938 -7.397 1.331 1.00 0.00 C ATOM 506 C ASP A 35 -4.377 -7.594 1.779 1.00 0.00 C ATOM 507 O ASP A 35 -5.259 -6.760 1.459 1.00 0.00 O ATOM 508 CB ASP A 35 -2.113 -6.748 2.423 1.00 0.00 C ATOM 509 CG ASP A 35 -2.081 -7.477 3.761 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.203 -8.336 3.952 1.00 0.00 O ATOM 511 OD2 ASP A 35 -2.887 -7.125 4.661 1.00 0.00 O ATOM 0 H ASP A 35 -3.599 -5.729 0.313 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.523 -8.373 1.079 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.089 -6.644 2.064 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.496 -5.741 2.590 1.00 0.00 H new ATOM 516 N PHE A 36 -4.637 -8.660 2.478 1.00 0.00 N ATOM 517 CA PHE A 36 -5.947 -8.955 2.944 1.00 0.00 C ATOM 518 C PHE A 36 -5.855 -9.123 4.434 1.00 0.00 C ATOM 519 O PHE A 36 -5.326 -10.109 4.928 1.00 0.00 O ATOM 520 CB PHE A 36 -6.499 -10.245 2.290 1.00 0.00 C ATOM 521 CG PHE A 36 -7.982 -10.544 2.546 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.773 -11.049 1.532 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.572 -10.323 3.790 1.00 0.00 C ATOM 524 CE1 PHE A 36 -10.113 -11.332 1.748 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.903 -10.597 4.012 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.678 -11.104 2.991 1.00 0.00 C ATOM 0 H PHE A 36 -3.934 -9.351 2.740 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.632 -8.149 2.680 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.342 -10.179 1.213 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.911 -11.091 2.647 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.342 -11.226 0.558 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.972 -9.928 4.597 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.716 -11.731 0.946 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.339 -10.415 4.983 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.722 -11.323 3.160 1.00 0.00 H new ATOM 536 N HIS A 37 -6.334 -8.150 5.136 1.00 0.00 N ATOM 537 CA HIS A 37 -6.353 -8.219 6.577 1.00 0.00 C ATOM 538 C HIS A 37 -7.670 -7.631 7.062 1.00 0.00 C ATOM 539 O HIS A 37 -7.886 -7.423 8.252 1.00 0.00 O ATOM 540 CB HIS A 37 -5.151 -7.441 7.158 1.00 0.00 C ATOM 541 CG HIS A 37 -5.326 -5.958 7.253 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.637 -5.315 8.427 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.197 -5.001 6.330 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.685 -4.025 8.215 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.415 -3.797 6.952 1.00 0.00 N ATOM 0 H HIS A 37 -6.721 -7.292 4.743 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.271 -9.253 6.912 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.938 -7.828 8.154 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.276 -7.647 6.542 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.804 -5.772 9.323 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.964 -5.148 5.286 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.910 -3.273 8.957 1.00 0.00 H new ATOM 554 N VAL A 38 -8.518 -7.346 6.107 1.00 0.00 N ATOM 555 CA VAL A 38 -9.790 -6.691 6.314 1.00 0.00 C ATOM 556 C VAL A 38 -10.730 -7.206 5.287 1.00 0.00 C ATOM 557 O VAL A 38 -10.272 -7.736 4.294 1.00 0.00 O ATOM 558 CB VAL A 38 -9.707 -5.126 6.178 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.060 -4.481 7.389 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.925 -4.731 4.915 1.00 0.00 C ATOM 0 H VAL A 38 -8.338 -7.570 5.128 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.120 -6.906 7.330 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.732 -4.763 6.105 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.024 -3.400 7.250 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.643 -4.713 8.280 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.047 -4.865 7.508 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.880 -3.645 4.840 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.914 -5.133 4.973 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.427 -5.135 4.035 1.00 0.00 H new ATOM 570 N ALA A 39 -12.020 -7.047 5.517 1.00 0.00 N ATOM 571 CA ALA A 39 -13.028 -7.486 4.579 1.00 0.00 C ATOM 572 C ALA A 39 -12.988 -6.613 3.340 1.00 0.00 C ATOM 573 O ALA A 39 -13.650 -5.588 3.252 1.00 0.00 O ATOM 574 CB ALA A 39 -14.414 -7.496 5.213 1.00 0.00 C ATOM 0 H ALA A 39 -12.395 -6.610 6.359 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.810 -8.513 4.287 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.147 -7.831 4.479 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.419 -8.174 6.067 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.669 -6.490 5.547 1.00 0.00 H new ATOM 580 N GLY A 40 -12.113 -6.983 2.470 1.00 0.00 N ATOM 581 CA GLY A 40 -11.887 -6.301 1.264 1.00 0.00 C ATOM 582 C GLY A 40 -10.441 -6.443 0.895 1.00 0.00 C ATOM 583 O GLY A 40 -9.833 -7.486 1.142 1.00 0.00 O ATOM 0 H GLY A 40 -11.517 -7.802 2.594 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.520 -6.708 0.475 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.148 -5.248 1.371 1.00 0.00 H new ATOM 587 N ARG A 41 -9.881 -5.428 0.310 1.00 0.00 N ATOM 588 CA ARG A 41 -8.508 -5.449 -0.096 1.00 0.00 C ATOM 589 C ARG A 41 -7.810 -4.215 0.430 1.00 0.00 C ATOM 590 O ARG A 41 -8.228 -3.096 0.121 1.00 0.00 O ATOM 591 CB ARG A 41 -8.483 -5.379 -1.580 1.00 0.00 C ATOM 592 CG ARG A 41 -9.277 -6.447 -2.279 1.00 0.00 C ATOM 593 CD ARG A 41 -8.570 -7.792 -2.323 1.00 0.00 C ATOM 594 NE ARG A 41 -7.416 -7.773 -3.244 1.00 0.00 N ATOM 595 CZ ARG A 41 -6.815 -8.859 -3.753 1.00 0.00 C ATOM 596 NH1 ARG A 41 -7.159 -10.080 -3.319 1.00 0.00 N ATOM 597 NH2 ARG A 41 -5.871 -8.722 -4.692 1.00 0.00 N ATOM 0 H ARG A 41 -10.367 -4.556 0.099 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.017 -6.347 0.280 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.861 -4.405 -1.889 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.447 -5.440 -1.914 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.236 -6.565 -1.775 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -9.490 -6.123 -3.298 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.232 -8.058 -1.322 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.274 -8.563 -2.637 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.046 -6.862 -3.515 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.877 -10.183 -2.602 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.702 -10.906 -3.706 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.609 -7.792 -5.020 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.414 -9.547 -5.079 1.00 0.00 H new ATOM 611 N LYS A 42 -6.736 -4.390 1.155 1.00 0.00 N ATOM 612 CA LYS A 42 -6.041 -3.274 1.710 1.00 0.00 C ATOM 613 C LYS A 42 -4.696 -3.107 1.040 1.00 0.00 C ATOM 614 O LYS A 42 -3.948 -4.040 0.895 1.00 0.00 O ATOM 615 CB LYS A 42 -5.922 -3.398 3.244 1.00 0.00 C ATOM 616 CG LYS A 42 -5.128 -2.278 3.942 1.00 0.00 C ATOM 617 CD LYS A 42 -5.573 -0.865 3.560 1.00 0.00 C ATOM 618 CE LYS A 42 -4.812 0.160 4.384 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.904 1.556 3.827 1.00 0.00 N ATOM 0 H LYS A 42 -6.328 -5.300 1.371 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.618 -2.370 1.516 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.926 -3.425 3.667 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.451 -4.353 3.478 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.223 -2.398 5.021 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.071 -2.392 3.701 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.396 -0.694 2.498 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.645 -0.755 3.727 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.198 0.156 5.403 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.764 -0.134 4.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.498 2.229 4.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.377 1.608 2.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.901 1.796 3.656 1.00 0.00 H new ATOM 633 N CYS A 43 -4.454 -1.921 0.589 1.00 0.00 N ATOM 634 CA CYS A 43 -3.211 -1.560 -0.043 1.00 0.00 C ATOM 635 C CYS A 43 -2.123 -1.345 1.007 1.00 0.00 C ATOM 636 O CYS A 43 -2.379 -0.737 2.075 1.00 0.00 O ATOM 637 CB CYS A 43 -3.449 -0.278 -0.844 1.00 0.00 C ATOM 638 SG CYS A 43 -1.988 0.498 -1.574 1.00 0.00 S ATOM 0 H CYS A 43 -5.124 -1.154 0.647 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.875 -2.359 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.153 -0.502 -1.645 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.931 0.449 -0.190 1.00 0.00 H new ATOM 643 N TYR A 44 -0.962 -1.868 0.752 1.00 0.00 N ATOM 644 CA TYR A 44 0.183 -1.673 1.581 1.00 0.00 C ATOM 645 C TYR A 44 1.348 -1.267 0.752 1.00 0.00 C ATOM 646 O TYR A 44 1.510 -1.701 -0.370 1.00 0.00 O ATOM 647 CB TYR A 44 0.544 -2.909 2.351 1.00 0.00 C ATOM 648 CG TYR A 44 -0.290 -3.169 3.560 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.538 -3.705 3.450 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.207 -2.910 4.824 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.285 -3.991 4.556 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.527 -3.178 5.942 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.767 -3.723 5.809 1.00 0.00 C ATOM 654 OH TYR A 44 -2.494 -4.011 6.924 1.00 0.00 O ATOM 0 H TYR A 44 -0.783 -2.458 -0.061 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.070 -0.889 2.295 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.468 -3.768 1.685 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.587 -2.835 2.658 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.944 -3.907 2.470 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.195 -2.487 4.928 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.270 -4.422 4.453 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.129 -2.960 6.922 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.982 -3.761 7.722 1.00 0.00 H new ATOM 664 N CYS A 45 2.148 -0.480 1.309 1.00 0.00 N ATOM 665 CA CYS A 45 3.270 0.044 0.654 1.00 0.00 C ATOM 666 C CYS A 45 4.495 -0.698 1.097 1.00 0.00 C ATOM 667 O CYS A 45 4.643 -1.013 2.274 1.00 0.00 O ATOM 668 CB CYS A 45 3.365 1.512 0.981 1.00 0.00 C ATOM 669 SG CYS A 45 1.817 2.411 0.649 1.00 0.00 S ATOM 0 H CYS A 45 2.046 -0.163 2.273 1.00 0.00 H new ATOM 0 HA CYS A 45 3.183 -0.072 -0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.629 1.629 2.032 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.171 1.958 0.398 1.00 0.00 H new ATOM 674 N TYR A 46 5.353 -0.994 0.172 1.00 0.00 N ATOM 675 CA TYR A 46 6.540 -1.733 0.464 1.00 0.00 C ATOM 676 C TYR A 46 7.743 -0.878 0.305 1.00 0.00 C ATOM 677 O TYR A 46 7.853 -0.116 -0.654 1.00 0.00 O ATOM 678 CB TYR A 46 6.654 -2.993 -0.385 1.00 0.00 C ATOM 679 CG TYR A 46 5.729 -4.114 0.012 1.00 0.00 C ATOM 680 CD1 TYR A 46 4.361 -4.056 -0.228 1.00 0.00 C ATOM 681 CD2 TYR A 46 6.237 -5.244 0.625 1.00 0.00 C ATOM 682 CE1 TYR A 46 3.537 -5.086 0.126 1.00 0.00 C ATOM 683 CE2 TYR A 46 5.424 -6.285 0.986 1.00 0.00 C ATOM 684 CZ TYR A 46 4.069 -6.208 0.732 1.00 0.00 C ATOM 685 OH TYR A 46 3.246 -7.258 1.080 1.00 0.00 O ATOM 0 H TYR A 46 5.250 -0.730 -0.808 1.00 0.00 H new ATOM 0 HA TYR A 46 6.475 -2.052 1.504 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.458 -2.731 -1.425 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.681 -3.355 -0.335 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.942 -3.181 -0.703 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.297 -5.307 0.823 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.476 -5.024 -0.067 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.839 -7.159 1.465 1.00 0.00 H new ATOM 0 HH TYR A 46 3.779 -7.968 1.495 1.00 0.00 H new ATOM 695 N LYS A 47 8.627 -0.987 1.248 1.00 0.00 N ATOM 696 CA LYS A 47 9.846 -0.234 1.237 1.00 0.00 C ATOM 697 C LYS A 47 10.961 -1.045 1.869 1.00 0.00 C ATOM 698 O LYS A 47 10.720 -1.807 2.826 1.00 0.00 O ATOM 699 CB LYS A 47 9.679 1.134 1.937 1.00 0.00 C ATOM 700 CG LYS A 47 9.185 1.066 3.377 1.00 0.00 C ATOM 701 CD LYS A 47 9.100 2.444 4.005 1.00 0.00 C ATOM 702 CE LYS A 47 8.687 2.361 5.470 1.00 0.00 C ATOM 703 NZ LYS A 47 9.721 1.679 6.305 1.00 0.00 N ATOM 0 H LYS A 47 8.524 -1.605 2.053 1.00 0.00 H new ATOM 0 HA LYS A 47 10.110 -0.027 0.200 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.638 1.652 1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.981 1.739 1.358 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.204 0.593 3.403 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.857 0.439 3.963 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.066 2.943 3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.381 3.052 3.456 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.515 3.366 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.743 1.822 5.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.408 1.659 7.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.856 0.706 5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.620 2.197 6.236 1.00 0.00 H new ATOM 717 N PRO A 48 12.168 -0.943 1.330 1.00 0.00 N ATOM 718 CA PRO A 48 13.313 -1.656 1.850 1.00 0.00 C ATOM 719 C PRO A 48 13.813 -1.064 3.163 1.00 0.00 C ATOM 720 O PRO A 48 14.151 0.114 3.265 1.00 0.00 O ATOM 721 CB PRO A 48 14.370 -1.505 0.749 1.00 0.00 C ATOM 722 CG PRO A 48 14.013 -0.241 0.050 1.00 0.00 C ATOM 723 CD PRO A 48 12.519 -0.119 0.149 1.00 0.00 C ATOM 0 HA PRO A 48 13.074 -2.695 2.079 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.374 -1.454 1.169 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.353 -2.354 0.065 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.506 0.614 0.514 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.334 -0.267 -0.991 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.211 0.918 0.281 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.028 -0.485 -0.753 1.00 0.00 H new ATOM 731 N CYS A 49 13.757 -1.868 4.149 1.00 0.00 N ATOM 732 CA CYS A 49 14.331 -1.597 5.427 1.00 0.00 C ATOM 733 C CYS A 49 15.486 -2.567 5.551 1.00 0.00 C ATOM 734 O CYS A 49 15.551 -3.489 4.736 1.00 0.00 O ATOM 735 CB CYS A 49 13.280 -1.846 6.513 1.00 0.00 C ATOM 736 SG CYS A 49 11.828 -0.752 6.436 1.00 0.00 S ATOM 0 H CYS A 49 13.293 -2.775 4.098 1.00 0.00 H new ATOM 0 HA CYS A 49 14.668 -0.566 5.536 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.942 -2.880 6.442 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.752 -1.731 7.489 1.00 0.00 H new ATOM 741 N PRO A 50 16.431 -2.381 6.473 1.00 0.00 N ATOM 742 CA PRO A 50 17.524 -3.343 6.662 1.00 0.00 C ATOM 743 C PRO A 50 16.969 -4.683 7.142 1.00 0.00 C ATOM 744 O PRO A 50 16.831 -5.629 6.320 1.00 0.00 O ATOM 745 CB PRO A 50 18.400 -2.700 7.754 1.00 0.00 C ATOM 746 CG PRO A 50 18.001 -1.264 7.774 1.00 0.00 C ATOM 747 CD PRO A 50 16.552 -1.237 7.393 1.00 0.00 C ATOM 748 OXT PRO A 50 16.567 -4.763 8.309 1.00 0.00 O ATOM 0 HA PRO A 50 18.077 -3.544 5.744 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.231 -3.170 8.723 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.460 -2.812 7.526 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.154 -0.830 8.762 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.600 -0.682 7.074 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.904 -1.348 8.262 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.279 -0.299 6.909 1.00 0.00 H new