USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 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 8 SER OG : rot 170:sc= 0.278 USER MOD Set 1.2: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 12 GLN : amide:sc= 1.43 K(o=1.7,f=-6.6!) USER MOD Single : A 1 ARG N :NH3+ -172:sc= 0.42 (180deg=0.417) USER MOD Single : A 3 THR OG1 : rot -63:sc= 1.14 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.209 USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0463 (180deg=-0.405) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00608) USER MOD Single : A 24 THR OG1 : rot 35:sc= 0.541 USER MOD Single : A 25 ASN : amide:sc= -0.526 X(o=-0.53,f=-0.78) USER MOD Single : A 30 ASN : amide:sc= -0.0605 K(o=-0.061,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.041 5.537 -2.013 1.00 0.00 N ATOM 2 CA ARG A 1 -6.563 5.043 -3.277 1.00 0.00 C ATOM 3 C ARG A 1 -6.108 3.602 -3.512 1.00 0.00 C ATOM 4 O ARG A 1 -5.087 3.174 -2.976 1.00 0.00 O ATOM 5 CB ARG A 1 -6.095 5.915 -4.444 1.00 0.00 C ATOM 6 CG ARG A 1 -4.572 6.053 -4.450 1.00 0.00 C ATOM 7 CD ARG A 1 -4.079 6.633 -5.777 1.00 0.00 C ATOM 8 NE ARG A 1 -4.482 8.053 -5.889 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.758 9.078 -5.420 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.687 8.845 -4.650 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.107 10.336 -5.719 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.465 6.463 -1.800 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.276 4.866 -1.254 1.00 0.00 H new ATOM 0 H3 ARG A 1 -5.008 5.636 -2.079 1.00 0.00 H new ATOM 0 HA ARG A 1 -7.651 5.080 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -6.428 5.478 -5.385 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -6.553 6.902 -4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.258 6.697 -3.629 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.114 5.078 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.994 6.548 -5.840 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -4.492 6.062 -6.609 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.366 8.264 -6.352 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -2.422 7.887 -4.421 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.136 9.626 -4.293 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.924 10.513 -6.304 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.556 11.117 -5.362 1.00 0.00 H new ATOM 27 N PRO A 2 -6.909 2.872 -4.334 1.00 0.00 N ATOM 28 CA PRO A 2 -6.445 1.627 -4.920 1.00 0.00 C ATOM 29 C PRO A 2 -5.457 1.891 -6.058 1.00 0.00 C ATOM 30 O PRO A 2 -5.582 2.882 -6.777 1.00 0.00 O ATOM 31 CB PRO A 2 -7.705 0.915 -5.382 1.00 0.00 C ATOM 32 CG PRO A 2 -8.783 1.984 -5.460 1.00 0.00 C ATOM 33 CD PRO A 2 -8.272 3.215 -4.728 1.00 0.00 C ATOM 0 HA PRO A 2 -5.892 1.010 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.553 0.442 -6.352 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -7.986 0.127 -4.684 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.008 2.224 -6.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -9.708 1.627 -5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.289 4.094 -5.372 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.890 3.444 -3.860 1.00 0.00 H new ATOM 41 N THR A 3 -4.497 0.987 -6.189 1.00 0.00 N ATOM 42 CA THR A 3 -3.483 1.114 -7.221 1.00 0.00 C ATOM 43 C THR A 3 -3.307 -0.212 -7.963 1.00 0.00 C ATOM 44 O THR A 3 -4.189 -1.068 -7.927 1.00 0.00 O ATOM 45 CB THR A 3 -2.197 1.617 -6.562 1.00 0.00 C ATOM 46 OG1 THR A 3 -1.681 0.471 -5.890 1.00 0.00 O ATOM 47 CG2 THR A 3 -2.468 2.618 -5.436 1.00 0.00 C ATOM 0 H THR A 3 -4.400 0.163 -5.596 1.00 0.00 H new ATOM 0 HA THR A 3 -3.781 1.838 -7.980 1.00 0.00 H new ATOM 0 HB THR A 3 -1.561 2.082 -7.315 1.00 0.00 H new ATOM 0 HG1 THR A 3 -2.315 0.182 -5.201 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.522 2.943 -5.003 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.999 3.481 -5.837 1.00 0.00 H new ATOM 0 HG23 THR A 3 -3.076 2.143 -4.666 1.00 0.00 H new ATOM 55 N ASP A 4 -2.162 -0.340 -8.617 1.00 0.00 N ATOM 56 CA ASP A 4 -1.796 -1.598 -9.245 1.00 0.00 C ATOM 57 C ASP A 4 -0.416 -2.030 -8.743 1.00 0.00 C ATOM 58 O ASP A 4 0.254 -2.840 -9.380 1.00 0.00 O ATOM 59 CB ASP A 4 -1.721 -1.454 -10.766 1.00 0.00 C ATOM 60 CG ASP A 4 -0.625 -0.516 -11.274 1.00 0.00 C ATOM 61 OD1 ASP A 4 -0.340 0.524 -10.662 1.00 0.00 O ATOM 62 OD2 ASP A 4 -0.045 -0.895 -12.363 1.00 0.00 O ATOM 0 H ASP A 4 -1.476 0.407 -8.726 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.557 -2.336 -8.990 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.564 -2.441 -11.202 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -2.683 -1.094 -11.130 1.00 0.00 H new ATOM 68 N ILE A 5 -0.034 -1.470 -7.605 1.00 0.00 N ATOM 69 CA ILE A 5 1.239 -1.811 -6.993 1.00 0.00 C ATOM 70 C ILE A 5 1.134 -3.192 -6.344 1.00 0.00 C ATOM 71 O ILE A 5 0.468 -3.353 -5.323 1.00 0.00 O ATOM 72 CB ILE A 5 1.682 -0.710 -6.027 1.00 0.00 C ATOM 73 CG1 ILE A 5 1.845 0.626 -6.756 1.00 0.00 C ATOM 74 CG2 ILE A 5 2.955 -1.115 -5.281 1.00 0.00 C ATOM 75 CD1 ILE A 5 1.776 1.797 -5.774 1.00 0.00 C ATOM 0 H ILE A 5 -0.584 -0.782 -7.090 1.00 0.00 H new ATOM 0 HA ILE A 5 2.021 -1.872 -7.750 1.00 0.00 H new ATOM 0 HB ILE A 5 0.900 -0.576 -5.280 1.00 0.00 H new ATOM 0 HG12 ILE A 5 2.799 0.643 -7.282 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.064 0.731 -7.509 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.248 -0.315 -4.601 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.769 -2.025 -4.711 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.756 -1.293 -5.998 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.895 2.735 -6.317 1.00 0.00 H new ATOM 0 HD12 ILE A 5 0.811 1.791 -5.267 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.573 1.701 -5.037 1.00 0.00 H new ATOM 87 N LYS A 6 1.802 -4.154 -6.964 1.00 0.00 N ATOM 88 CA LYS A 6 1.635 -5.547 -6.584 1.00 0.00 C ATOM 89 C LYS A 6 2.187 -5.756 -5.172 1.00 0.00 C ATOM 90 O LYS A 6 3.139 -5.090 -4.770 1.00 0.00 O ATOM 91 CB LYS A 6 2.261 -6.468 -7.633 1.00 0.00 C ATOM 92 CG LYS A 6 3.788 -6.446 -7.539 1.00 0.00 C ATOM 93 CD LYS A 6 4.421 -7.201 -8.710 1.00 0.00 C ATOM 94 CE LYS A 6 5.947 -7.199 -8.604 1.00 0.00 C ATOM 95 NZ LYS A 6 6.547 -7.932 -9.741 1.00 0.00 N ATOM 0 H LYS A 6 2.460 -3.996 -7.727 1.00 0.00 H new ATOM 0 HA LYS A 6 0.578 -5.810 -6.555 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.899 -7.486 -7.491 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.950 -6.155 -8.630 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.141 -5.415 -7.534 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.104 -6.896 -6.598 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.055 -8.228 -8.725 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.118 -6.741 -9.650 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.315 -6.173 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.253 -7.660 -7.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.583 -7.921 -9.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.210 -8.916 -9.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.270 -7.475 -10.633 1.00 0.00 H new ATOM 109 N CYS A 7 1.566 -6.684 -4.460 1.00 0.00 N ATOM 110 CA CYS A 7 2.005 -7.013 -3.114 1.00 0.00 C ATOM 111 C CYS A 7 1.479 -8.407 -2.765 1.00 0.00 C ATOM 112 O CYS A 7 0.487 -8.860 -3.335 1.00 0.00 O ATOM 113 CB CYS A 7 1.554 -5.961 -2.099 1.00 0.00 C ATOM 114 SG CYS A 7 -0.234 -5.575 -2.137 1.00 0.00 S ATOM 0 H CYS A 7 0.762 -7.219 -4.789 1.00 0.00 H new ATOM 0 HA CYS A 7 3.094 -7.017 -3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.816 -6.306 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.114 -5.042 -2.276 1.00 0.00 H new ATOM 119 N SER A 8 2.166 -9.046 -1.830 1.00 0.00 N ATOM 120 CA SER A 8 1.667 -10.280 -1.246 1.00 0.00 C ATOM 121 C SER A 8 0.966 -9.985 0.081 1.00 0.00 C ATOM 122 O SER A 8 0.067 -10.718 0.489 1.00 0.00 O ATOM 123 CB SER A 8 2.799 -11.288 -1.038 1.00 0.00 C ATOM 124 OG SER A 8 3.747 -10.833 -0.076 1.00 0.00 O ATOM 0 H SER A 8 3.064 -8.733 -1.462 1.00 0.00 H new ATOM 0 HA SER A 8 0.949 -10.720 -1.938 1.00 0.00 H new ATOM 0 HB2 SER A 8 2.381 -12.241 -0.713 1.00 0.00 H new ATOM 0 HB3 SER A 8 3.303 -11.468 -1.987 1.00 0.00 H new ATOM 0 HG SER A 8 4.361 -11.563 0.148 1.00 0.00 H new ATOM 130 N GLU A 9 1.406 -8.911 0.719 1.00 0.00 N ATOM 131 CA GLU A 9 1.043 -8.662 2.104 1.00 0.00 C ATOM 132 C GLU A 9 0.998 -7.158 2.380 1.00 0.00 C ATOM 133 O GLU A 9 1.531 -6.365 1.605 1.00 0.00 O ATOM 134 CB GLU A 9 2.009 -9.366 3.059 1.00 0.00 C ATOM 135 CG GLU A 9 1.390 -10.646 3.622 1.00 0.00 C ATOM 136 CD GLU A 9 0.200 -10.325 4.530 1.00 0.00 C ATOM 137 OE1 GLU A 9 0.137 -9.227 5.104 1.00 0.00 O ATOM 138 OE2 GLU A 9 -0.680 -11.262 4.628 1.00 0.00 O ATOM 0 H GLU A 9 2.011 -8.203 0.303 1.00 0.00 H new ATOM 0 HA GLU A 9 0.048 -9.073 2.277 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.934 -9.606 2.535 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.271 -8.695 3.877 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.065 -11.288 2.803 1.00 0.00 H new ATOM 0 HG3 GLU A 9 2.141 -11.201 4.183 1.00 0.00 H new ATOM 146 N SER A 10 0.358 -6.810 3.487 1.00 0.00 N ATOM 147 CA SER A 10 -0.060 -5.436 3.709 1.00 0.00 C ATOM 148 C SER A 10 1.124 -4.601 4.199 1.00 0.00 C ATOM 149 O SER A 10 1.223 -3.416 3.884 1.00 0.00 O ATOM 150 CB SER A 10 -1.212 -5.368 4.714 1.00 0.00 C ATOM 151 OG SER A 10 -2.416 -5.916 4.186 1.00 0.00 O ATOM 0 H SER A 10 0.119 -7.456 4.240 1.00 0.00 H new ATOM 0 HA SER A 10 -0.415 -5.028 2.762 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.935 -5.908 5.620 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.382 -4.330 5.001 1.00 0.00 H new ATOM 0 HG SER A 10 -3.126 -5.855 4.859 1.00 0.00 H new ATOM 157 N TYR A 11 1.990 -5.251 4.961 1.00 0.00 N ATOM 158 CA TYR A 11 3.124 -4.565 5.558 1.00 0.00 C ATOM 159 C TYR A 11 4.162 -4.197 4.497 1.00 0.00 C ATOM 160 O TYR A 11 5.102 -3.453 4.775 1.00 0.00 O ATOM 161 CB TYR A 11 3.747 -5.557 6.542 1.00 0.00 C ATOM 162 CG TYR A 11 4.540 -6.682 5.873 1.00 0.00 C ATOM 163 CD1 TYR A 11 5.831 -6.455 5.443 1.00 0.00 C ATOM 164 CD2 TYR A 11 3.963 -7.924 5.699 1.00 0.00 C ATOM 165 CE1 TYR A 11 6.577 -7.514 4.813 1.00 0.00 C ATOM 166 CE2 TYR A 11 4.708 -8.983 5.070 1.00 0.00 C ATOM 167 CZ TYR A 11 5.978 -8.725 4.658 1.00 0.00 C ATOM 168 OH TYR A 11 6.683 -9.725 4.063 1.00 0.00 O ATOM 0 H TYR A 11 1.930 -6.246 5.179 1.00 0.00 H new ATOM 0 HA TYR A 11 2.803 -3.642 6.042 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.406 -5.015 7.220 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.956 -5.996 7.150 1.00 0.00 H new ATOM 0 HD1 TYR A 11 6.282 -5.483 5.579 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.952 -8.101 6.035 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.588 -7.350 4.472 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.269 -9.959 4.929 1.00 0.00 H new ATOM 0 HH TYR A 11 6.131 -10.534 4.020 1.00 0.00 H new ATOM 178 N GLN A 12 3.958 -4.734 3.303 1.00 0.00 N ATOM 179 CA GLN A 12 4.777 -4.358 2.163 1.00 0.00 C ATOM 180 C GLN A 12 4.339 -2.996 1.622 1.00 0.00 C ATOM 181 O GLN A 12 5.153 -2.250 1.078 1.00 0.00 O ATOM 182 CB GLN A 12 4.719 -5.427 1.070 1.00 0.00 C ATOM 183 CG GLN A 12 5.248 -6.768 1.586 1.00 0.00 C ATOM 184 CD GLN A 12 4.906 -7.901 0.616 1.00 0.00 C ATOM 185 OE1 GLN A 12 4.195 -7.725 -0.359 1.00 0.00 O ATOM 186 NE2 GLN A 12 5.451 -9.071 0.938 1.00 0.00 N ATOM 0 H GLN A 12 3.237 -5.427 3.100 1.00 0.00 H new ATOM 0 HA GLN A 12 5.813 -4.280 2.494 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.691 -5.545 0.726 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.308 -5.106 0.211 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.329 -6.711 1.718 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.818 -6.980 2.565 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.037 -9.149 1.769 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.283 -9.890 0.354 1.00 0.00 H new ATOM 195 N CYS A 13 3.056 -2.713 1.788 1.00 0.00 N ATOM 196 CA CYS A 13 2.465 -1.533 1.181 1.00 0.00 C ATOM 197 C CYS A 13 2.692 -0.345 2.117 1.00 0.00 C ATOM 198 O CYS A 13 2.910 0.777 1.663 1.00 0.00 O ATOM 199 CB CYS A 13 0.980 -1.740 0.871 1.00 0.00 C ATOM 200 SG CYS A 13 0.618 -3.147 -0.240 1.00 0.00 S ATOM 0 H CYS A 13 2.409 -3.281 2.335 1.00 0.00 H new ATOM 0 HA CYS A 13 2.945 -1.335 0.223 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.445 -1.889 1.809 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.587 -0.829 0.420 1.00 0.00 H new ATOM 205 N PHE A 14 2.633 -0.631 3.410 1.00 0.00 N ATOM 206 CA PHE A 14 2.469 0.417 4.402 1.00 0.00 C ATOM 207 C PHE A 14 3.574 1.467 4.279 1.00 0.00 C ATOM 208 O PHE A 14 3.301 2.667 4.309 1.00 0.00 O ATOM 209 CB PHE A 14 2.566 -0.249 5.776 1.00 0.00 C ATOM 210 CG PHE A 14 3.385 0.545 6.797 1.00 0.00 C ATOM 211 CD1 PHE A 14 3.024 1.817 7.116 1.00 0.00 C ATOM 212 CD2 PHE A 14 4.473 -0.022 7.382 1.00 0.00 C ATOM 213 CE1 PHE A 14 3.784 2.553 8.063 1.00 0.00 C ATOM 214 CE2 PHE A 14 5.234 0.715 8.328 1.00 0.00 C ATOM 215 CZ PHE A 14 4.874 1.987 8.649 1.00 0.00 C ATOM 0 H PHE A 14 2.696 -1.574 3.793 1.00 0.00 H new ATOM 0 HA PHE A 14 1.512 0.918 4.259 1.00 0.00 H new ATOM 0 HB2 PHE A 14 1.560 -0.397 6.169 1.00 0.00 H new ATOM 0 HB3 PHE A 14 3.011 -1.237 5.659 1.00 0.00 H new ATOM 0 HD1 PHE A 14 2.160 2.267 6.649 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.759 -1.032 7.128 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.497 3.562 8.318 1.00 0.00 H new ATOM 0 HE2 PHE A 14 6.099 0.265 8.793 1.00 0.00 H new ATOM 0 HZ PHE A 14 5.453 2.547 9.368 1.00 0.00 H new ATOM 225 N PRO A 15 4.830 0.966 4.138 1.00 0.00 N ATOM 226 CA PRO A 15 5.977 1.848 4.013 1.00 0.00 C ATOM 227 C PRO A 15 6.036 2.478 2.619 1.00 0.00 C ATOM 228 O PRO A 15 6.479 3.614 2.465 1.00 0.00 O ATOM 229 CB PRO A 15 7.182 0.974 4.320 1.00 0.00 C ATOM 230 CG PRO A 15 6.709 -0.461 4.151 1.00 0.00 C ATOM 231 CD PRO A 15 5.191 -0.448 4.097 1.00 0.00 C ATOM 0 HA PRO A 15 5.931 2.695 4.697 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.008 1.195 3.644 1.00 0.00 H new ATOM 0 HB3 PRO A 15 7.544 1.149 5.333 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.120 -0.893 3.239 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.056 -1.078 4.980 1.00 0.00 H new ATOM 0 HD2 PRO A 15 4.823 -0.924 3.188 1.00 0.00 H new ATOM 0 HD3 PRO A 15 4.760 -0.991 4.938 1.00 0.00 H new ATOM 239 N VAL A 16 5.580 1.710 1.640 1.00 0.00 N ATOM 240 CA VAL A 16 5.520 2.199 0.272 1.00 0.00 C ATOM 241 C VAL A 16 4.588 3.412 0.210 1.00 0.00 C ATOM 242 O VAL A 16 4.865 4.375 -0.502 1.00 0.00 O ATOM 243 CB VAL A 16 5.096 1.070 -0.670 1.00 0.00 C ATOM 244 CG1 VAL A 16 4.069 1.563 -1.689 1.00 0.00 C ATOM 245 CG2 VAL A 16 6.311 0.454 -1.368 1.00 0.00 C ATOM 0 H VAL A 16 5.249 0.754 1.766 1.00 0.00 H new ATOM 0 HA VAL A 16 6.505 2.528 -0.060 1.00 0.00 H new ATOM 0 HB VAL A 16 4.624 0.292 -0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.785 0.741 -2.346 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.186 1.932 -1.167 1.00 0.00 H new ATOM 0 HG13 VAL A 16 4.503 2.368 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.983 -0.346 -2.032 1.00 0.00 H new ATOM 0 HG22 VAL A 16 6.824 1.220 -1.949 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.993 0.048 -0.621 1.00 0.00 H new ATOM 255 N CYS A 17 3.502 3.323 0.964 1.00 0.00 N ATOM 256 CA CYS A 17 2.467 4.340 0.906 1.00 0.00 C ATOM 257 C CYS A 17 2.969 5.579 1.649 1.00 0.00 C ATOM 258 O CYS A 17 2.743 6.706 1.209 1.00 0.00 O ATOM 259 CB CYS A 17 1.141 3.831 1.479 1.00 0.00 C ATOM 260 SG CYS A 17 0.382 2.452 0.544 1.00 0.00 S ATOM 0 H CYS A 17 3.317 2.562 1.618 1.00 0.00 H new ATOM 0 HA CYS A 17 2.265 4.597 -0.134 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.305 3.508 2.507 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.434 4.660 1.515 1.00 0.00 H new ATOM 265 N LYS A 18 3.643 5.330 2.762 1.00 0.00 N ATOM 266 CA LYS A 18 4.147 6.413 3.590 1.00 0.00 C ATOM 267 C LYS A 18 5.277 7.131 2.850 1.00 0.00 C ATOM 268 O LYS A 18 5.458 8.337 3.007 1.00 0.00 O ATOM 269 CB LYS A 18 4.550 5.890 4.970 1.00 0.00 C ATOM 270 CG LYS A 18 4.962 7.039 5.893 1.00 0.00 C ATOM 271 CD LYS A 18 4.982 6.587 7.355 1.00 0.00 C ATOM 272 CE LYS A 18 6.014 5.480 7.572 1.00 0.00 C ATOM 273 NZ LYS A 18 7.366 5.948 7.188 1.00 0.00 N ATOM 0 H LYS A 18 3.852 4.394 3.110 1.00 0.00 H new ATOM 0 HA LYS A 18 3.365 7.150 3.771 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.717 5.343 5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.376 5.186 4.869 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.949 7.404 5.608 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.268 7.872 5.775 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.213 7.436 7.999 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.993 6.229 7.642 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.012 5.173 8.618 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.745 4.604 6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.083 5.325 7.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.459 5.928 6.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.507 6.920 7.529 1.00 0.00 H new ATOM 287 N SER A 19 6.008 6.359 2.060 1.00 0.00 N ATOM 288 CA SER A 19 7.114 6.907 1.294 1.00 0.00 C ATOM 289 C SER A 19 6.582 7.716 0.110 1.00 0.00 C ATOM 290 O SER A 19 6.980 8.863 -0.092 1.00 0.00 O ATOM 291 CB SER A 19 8.047 5.797 0.801 1.00 0.00 C ATOM 292 OG SER A 19 9.124 6.311 0.023 1.00 0.00 O ATOM 0 H SER A 19 5.856 5.358 1.934 1.00 0.00 H new ATOM 0 HA SER A 19 7.688 7.565 1.947 1.00 0.00 H new ATOM 0 HB2 SER A 19 8.446 5.252 1.657 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.478 5.083 0.205 1.00 0.00 H new ATOM 0 HG SER A 19 9.697 5.572 -0.271 1.00 0.00 H new ATOM 298 N ARG A 20 5.689 7.088 -0.642 1.00 0.00 N ATOM 299 CA ARG A 20 5.313 7.607 -1.946 1.00 0.00 C ATOM 300 C ARG A 20 4.257 8.704 -1.796 1.00 0.00 C ATOM 301 O ARG A 20 4.479 9.843 -2.202 1.00 0.00 O ATOM 302 CB ARG A 20 4.761 6.496 -2.841 1.00 0.00 C ATOM 303 CG ARG A 20 4.395 7.038 -4.224 1.00 0.00 C ATOM 304 CD ARG A 20 4.122 5.896 -5.206 1.00 0.00 C ATOM 305 NE ARG A 20 3.590 6.437 -6.477 1.00 0.00 N ATOM 306 CZ ARG A 20 3.307 5.689 -7.552 1.00 0.00 C ATOM 307 NH1 ARG A 20 3.531 4.368 -7.526 1.00 0.00 N ATOM 308 NH2 ARG A 20 2.802 6.262 -8.652 1.00 0.00 N ATOM 0 H ARG A 20 5.216 6.225 -0.373 1.00 0.00 H new ATOM 0 HA ARG A 20 6.208 8.021 -2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 20 5.502 5.703 -2.942 1.00 0.00 H new ATOM 0 HB3 ARG A 20 3.881 6.053 -2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.514 7.675 -4.147 1.00 0.00 H new ATOM 0 HG3 ARG A 20 5.206 7.660 -4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.040 5.340 -5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 20 3.408 5.195 -4.772 1.00 0.00 H new ATOM 0 HE ARG A 20 3.429 7.442 -6.538 1.00 0.00 H new ATOM 0 HH11 ARG A 20 3.917 3.933 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.316 3.798 -8.344 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.633 7.268 -8.671 1.00 0.00 H new ATOM 0 HH22 ARG A 20 2.587 5.693 -9.470 1.00 0.00 H new ATOM 322 N PHE A 21 3.130 8.321 -1.212 1.00 0.00 N ATOM 323 CA PHE A 21 1.961 9.184 -1.202 1.00 0.00 C ATOM 324 C PHE A 21 1.889 9.992 0.096 1.00 0.00 C ATOM 325 O PHE A 21 1.198 11.008 0.161 1.00 0.00 O ATOM 326 CB PHE A 21 0.734 8.275 -1.292 1.00 0.00 C ATOM 327 CG PHE A 21 0.666 7.448 -2.577 1.00 0.00 C ATOM 328 CD1 PHE A 21 0.539 8.069 -3.780 1.00 0.00 C ATOM 329 CD2 PHE A 21 0.733 6.091 -2.515 1.00 0.00 C ATOM 330 CE1 PHE A 21 0.477 7.300 -4.973 1.00 0.00 C ATOM 331 CE2 PHE A 21 0.669 5.322 -3.708 1.00 0.00 C ATOM 332 CZ PHE A 21 0.542 5.943 -4.911 1.00 0.00 C ATOM 0 H PHE A 21 3.002 7.425 -0.743 1.00 0.00 H new ATOM 0 HA PHE A 21 2.009 9.886 -2.034 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.731 7.599 -0.437 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.165 8.887 -1.218 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.485 9.147 -3.829 1.00 0.00 H new ATOM 0 HD2 PHE A 21 0.835 5.598 -1.559 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.378 7.793 -5.929 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.721 4.244 -3.659 1.00 0.00 H new ATOM 0 HZ PHE A 21 0.493 5.358 -5.818 1.00 0.00 H new ATOM 342 N GLY A 22 2.611 9.511 1.097 1.00 0.00 N ATOM 343 CA GLY A 22 2.613 10.158 2.398 1.00 0.00 C ATOM 344 C GLY A 22 1.354 9.797 3.191 1.00 0.00 C ATOM 345 O GLY A 22 0.929 10.553 4.062 1.00 0.00 O ATOM 0 H GLY A 22 3.199 8.680 1.033 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.499 9.856 2.957 1.00 0.00 H new ATOM 0 HA3 GLY A 22 2.670 11.239 2.271 1.00 0.00 H new ATOM 349 N LYS A 23 0.795 8.643 2.859 1.00 0.00 N ATOM 350 CA LYS A 23 -0.419 8.184 3.513 1.00 0.00 C ATOM 351 C LYS A 23 -0.049 7.384 4.763 1.00 0.00 C ATOM 352 O LYS A 23 1.098 6.969 4.921 1.00 0.00 O ATOM 353 CB LYS A 23 -1.300 7.413 2.528 1.00 0.00 C ATOM 354 CG LYS A 23 -2.022 8.367 1.575 1.00 0.00 C ATOM 355 CD LYS A 23 -2.866 7.594 0.558 1.00 0.00 C ATOM 356 CE LYS A 23 -3.837 8.525 -0.169 1.00 0.00 C ATOM 357 NZ LYS A 23 -3.097 9.473 -1.032 1.00 0.00 N ATOM 0 H LYS A 23 1.160 8.012 2.146 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.018 9.033 3.843 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.688 6.716 1.956 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.031 6.819 3.077 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.661 9.041 2.145 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -1.292 8.985 1.052 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.213 7.106 -0.166 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.423 6.807 1.066 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.529 7.938 -0.773 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.435 9.076 0.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.772 10.076 -1.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.479 10.068 -0.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.519 8.942 -1.715 1.00 0.00 H new ATOM 371 N THR A 24 -1.041 7.194 5.620 1.00 0.00 N ATOM 372 CA THR A 24 -0.785 6.705 6.964 1.00 0.00 C ATOM 373 C THR A 24 -0.456 5.211 6.935 1.00 0.00 C ATOM 374 O THR A 24 0.398 4.745 7.687 1.00 0.00 O ATOM 375 CB THR A 24 -2.000 7.044 7.830 1.00 0.00 C ATOM 376 OG1 THR A 24 -3.108 6.892 6.946 1.00 0.00 O ATOM 377 CG2 THR A 24 -2.043 8.519 8.230 1.00 0.00 C ATOM 0 H THR A 24 -2.024 7.370 5.410 1.00 0.00 H new ATOM 0 HA THR A 24 0.088 7.189 7.401 1.00 0.00 H new ATOM 0 HB THR A 24 -1.989 6.426 8.728 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.929 6.159 6.320 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.925 8.704 8.843 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.147 8.768 8.798 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.088 9.138 7.334 1.00 0.00 H new ATOM 385 N ASN A 25 -1.153 4.501 6.059 1.00 0.00 N ATOM 386 CA ASN A 25 -1.054 3.053 6.021 1.00 0.00 C ATOM 387 C ASN A 25 -1.640 2.540 4.705 1.00 0.00 C ATOM 388 O ASN A 25 -2.322 3.277 3.995 1.00 0.00 O ATOM 389 CB ASN A 25 -1.841 2.417 7.168 1.00 0.00 C ATOM 390 CG ASN A 25 -1.374 0.982 7.425 1.00 0.00 C ATOM 391 OD1 ASN A 25 -1.985 0.017 6.995 1.00 0.00 O ATOM 392 ND2 ASN A 25 -0.261 0.896 8.148 1.00 0.00 N ATOM 0 H ASN A 25 -1.789 4.903 5.370 1.00 0.00 H new ATOM 0 HA ASN A 25 -0.002 2.785 6.113 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.716 3.011 8.073 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.905 2.420 6.929 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.131 -0.018 8.374 1.00 0.00 H new ATOM 0 HD22 ASN A 25 0.200 1.744 8.477 1.00 0.00 H new ATOM 399 N GLY A 26 -1.352 1.279 4.417 1.00 0.00 N ATOM 400 CA GLY A 26 -1.898 0.637 3.233 1.00 0.00 C ATOM 401 C GLY A 26 -2.201 -0.839 3.500 1.00 0.00 C ATOM 402 O GLY A 26 -1.680 -1.421 4.450 1.00 0.00 O ATOM 0 H GLY A 26 -0.747 0.684 4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.810 1.149 2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.190 0.723 2.409 1.00 0.00 H new ATOM 406 N ARG A 27 -3.041 -1.402 2.644 1.00 0.00 N ATOM 407 CA ARG A 27 -3.450 -2.788 2.798 1.00 0.00 C ATOM 408 C ARG A 27 -3.561 -3.464 1.431 1.00 0.00 C ATOM 409 O ARG A 27 -3.905 -2.819 0.442 1.00 0.00 O ATOM 410 CB ARG A 27 -4.796 -2.888 3.521 1.00 0.00 C ATOM 411 CG ARG A 27 -5.850 -2.013 2.838 1.00 0.00 C ATOM 412 CD ARG A 27 -7.219 -2.191 3.498 1.00 0.00 C ATOM 413 NE ARG A 27 -7.774 -3.521 3.164 1.00 0.00 N ATOM 414 CZ ARG A 27 -8.946 -3.982 3.621 1.00 0.00 C ATOM 415 NH1 ARG A 27 -9.699 -3.220 4.426 1.00 0.00 N ATOM 416 NH2 ARG A 27 -9.366 -5.207 3.274 1.00 0.00 N ATOM 0 H ARG A 27 -3.450 -0.923 1.841 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.691 -3.293 3.396 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -5.131 -3.925 3.533 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.679 -2.579 4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.550 -0.967 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.915 -2.273 1.781 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.127 -2.088 4.579 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.899 -1.409 3.160 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.230 -4.125 2.547 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.380 -2.288 4.691 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.591 -3.572 4.773 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.793 -5.788 2.662 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.258 -5.558 3.622 1.00 0.00 H new ATOM 430 N CYS A 28 -3.264 -4.755 1.419 1.00 0.00 N ATOM 431 CA CYS A 28 -3.092 -5.472 0.166 1.00 0.00 C ATOM 432 C CYS A 28 -4.451 -6.032 -0.258 1.00 0.00 C ATOM 433 O CYS A 28 -4.882 -7.069 0.243 1.00 0.00 O ATOM 434 CB CYS A 28 -2.033 -6.570 0.284 1.00 0.00 C ATOM 435 SG CYS A 28 -1.313 -7.116 -1.307 1.00 0.00 S ATOM 0 H CYS A 28 -3.138 -5.323 2.257 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.728 -4.788 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.229 -6.212 0.927 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.478 -7.432 0.780 1.00 0.00 H new ATOM 440 N VAL A 29 -5.088 -5.321 -1.177 1.00 0.00 N ATOM 441 CA VAL A 29 -6.396 -5.725 -1.662 1.00 0.00 C ATOM 442 C VAL A 29 -6.229 -6.547 -2.941 1.00 0.00 C ATOM 443 O VAL A 29 -5.859 -6.011 -3.985 1.00 0.00 O ATOM 444 CB VAL A 29 -7.286 -4.495 -1.853 1.00 0.00 C ATOM 445 CG1 VAL A 29 -8.625 -4.881 -2.485 1.00 0.00 C ATOM 446 CG2 VAL A 29 -7.496 -3.759 -0.529 1.00 0.00 C ATOM 0 H VAL A 29 -4.722 -4.467 -1.598 1.00 0.00 H new ATOM 0 HA VAL A 29 -6.895 -6.360 -0.930 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.777 -3.815 -2.536 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.239 -3.989 -2.610 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.449 -5.340 -3.458 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -9.142 -5.589 -1.838 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.132 -2.889 -0.693 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -7.974 -4.428 0.187 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -6.532 -3.435 -0.136 1.00 0.00 H new ATOM 456 N ASN A 30 -6.512 -7.836 -2.820 1.00 0.00 N ATOM 457 CA ASN A 30 -6.480 -8.721 -3.972 1.00 0.00 C ATOM 458 C ASN A 30 -5.124 -8.595 -4.669 1.00 0.00 C ATOM 459 O ASN A 30 -5.051 -8.589 -5.897 1.00 0.00 O ATOM 460 CB ASN A 30 -7.567 -8.349 -4.982 1.00 0.00 C ATOM 461 CG ASN A 30 -8.959 -8.464 -4.357 1.00 0.00 C ATOM 462 OD1 ASN A 30 -9.595 -7.481 -4.013 1.00 0.00 O ATOM 463 ND2 ASN A 30 -9.393 -9.714 -4.229 1.00 0.00 N ATOM 0 H ASN A 30 -6.765 -8.289 -1.942 1.00 0.00 H new ATOM 0 HA ASN A 30 -6.647 -9.739 -3.620 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -7.406 -7.331 -5.336 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -7.500 -9.003 -5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.310 -9.896 -3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -8.809 -10.491 -4.538 1.00 0.00 H new ATOM 470 N GLY A 31 -4.083 -8.498 -3.855 1.00 0.00 N ATOM 471 CA GLY A 31 -2.725 -8.619 -4.359 1.00 0.00 C ATOM 472 C GLY A 31 -2.226 -7.285 -4.918 1.00 0.00 C ATOM 473 O GLY A 31 -1.212 -7.239 -5.611 1.00 0.00 O ATOM 0 H GLY A 31 -4.152 -8.337 -2.850 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.065 -8.952 -3.558 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.689 -9.380 -5.138 1.00 0.00 H new ATOM 477 N PHE A 32 -2.963 -6.233 -4.595 1.00 0.00 N ATOM 478 CA PHE A 32 -2.578 -4.894 -5.010 1.00 0.00 C ATOM 479 C PHE A 32 -2.829 -3.880 -3.891 1.00 0.00 C ATOM 480 O PHE A 32 -3.818 -3.982 -3.168 1.00 0.00 O ATOM 481 CB PHE A 32 -3.447 -4.531 -6.216 1.00 0.00 C ATOM 482 CG PHE A 32 -3.193 -5.399 -7.449 1.00 0.00 C ATOM 483 CD1 PHE A 32 -2.015 -5.295 -8.122 1.00 0.00 C ATOM 484 CD2 PHE A 32 -4.143 -6.274 -7.874 1.00 0.00 C ATOM 485 CE1 PHE A 32 -1.779 -6.100 -9.267 1.00 0.00 C ATOM 486 CE2 PHE A 32 -3.907 -7.079 -9.019 1.00 0.00 C ATOM 487 CZ PHE A 32 -2.730 -6.976 -9.692 1.00 0.00 C ATOM 0 H PHE A 32 -3.825 -6.280 -4.051 1.00 0.00 H new ATOM 0 HA PHE A 32 -1.516 -4.871 -5.253 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.496 -4.617 -5.934 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.271 -3.487 -6.477 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.260 -4.600 -7.785 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -5.078 -6.357 -7.340 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -0.844 -6.017 -9.801 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.662 -7.773 -9.356 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.550 -7.589 -10.563 1.00 0.00 H new ATOM 497 N CYS A 33 -1.916 -2.926 -3.785 1.00 0.00 N ATOM 498 CA CYS A 33 -1.889 -2.041 -2.633 1.00 0.00 C ATOM 499 C CYS A 33 -3.082 -1.088 -2.731 1.00 0.00 C ATOM 500 O CYS A 33 -3.384 -0.573 -3.807 1.00 0.00 O ATOM 501 CB CYS A 33 -0.563 -1.286 -2.532 1.00 0.00 C ATOM 502 SG CYS A 33 0.902 -2.343 -2.240 1.00 0.00 S ATOM 0 H CYS A 33 -1.189 -2.746 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.969 -2.628 -1.718 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.410 -0.724 -3.453 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.636 -0.559 -1.723 1.00 0.00 H new ATOM 507 N ASP A 34 -3.729 -0.882 -1.593 1.00 0.00 N ATOM 508 CA ASP A 34 -4.684 0.206 -1.461 1.00 0.00 C ATOM 509 C ASP A 34 -4.292 1.080 -0.268 1.00 0.00 C ATOM 510 O ASP A 34 -4.315 0.624 0.874 1.00 0.00 O ATOM 511 CB ASP A 34 -6.095 -0.328 -1.212 1.00 0.00 C ATOM 512 CG ASP A 34 -7.165 0.745 -1.003 1.00 0.00 C ATOM 513 OD1 ASP A 34 -7.831 1.177 -1.955 1.00 0.00 O ATOM 514 OD2 ASP A 34 -7.304 1.146 0.216 1.00 0.00 O ATOM 0 H ASP A 34 -3.611 -1.450 -0.754 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.674 0.779 -2.388 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -6.386 -0.950 -2.058 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -6.073 -0.974 -0.334 1.00 0.00 H new ATOM 520 N CYS A 35 -3.941 2.320 -0.574 1.00 0.00 N ATOM 521 CA CYS A 35 -3.375 3.206 0.428 1.00 0.00 C ATOM 522 C CYS A 35 -4.507 4.051 1.018 1.00 0.00 C ATOM 523 O CYS A 35 -5.503 4.317 0.345 1.00 0.00 O ATOM 524 CB CYS A 35 -2.257 4.076 -0.152 1.00 0.00 C ATOM 525 SG CYS A 35 -0.867 3.145 -0.892 1.00 0.00 S ATOM 0 H CYS A 35 -4.038 2.732 -1.502 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.913 2.615 1.219 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.683 4.731 -0.912 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.867 4.717 0.639 1.00 0.00 H new ATOM 530 N PHE A 36 -4.317 4.448 2.266 1.00 0.00 N ATOM 531 CA PHE A 36 -5.283 5.304 2.935 1.00 0.00 C ATOM 532 C PHE A 36 -4.663 5.980 4.158 1.00 0.00 C ATOM 533 O PHE A 36 -3.656 5.513 4.688 1.00 0.00 O ATOM 534 CB PHE A 36 -6.434 4.406 3.393 1.00 0.00 C ATOM 535 CG PHE A 36 -6.037 3.379 4.457 1.00 0.00 C ATOM 536 CD1 PHE A 36 -5.558 2.163 4.083 1.00 0.00 C ATOM 537 CD2 PHE A 36 -6.164 3.685 5.776 1.00 0.00 C ATOM 538 CE1 PHE A 36 -5.190 1.210 5.070 1.00 0.00 C ATOM 539 CE2 PHE A 36 -5.796 2.733 6.763 1.00 0.00 C ATOM 540 CZ PHE A 36 -5.317 1.516 6.389 1.00 0.00 C ATOM 541 OXT PHE A 36 -5.273 7.043 4.562 1.00 0.00 O ATOM 0 H PHE A 36 -3.508 4.193 2.833 1.00 0.00 H new ATOM 0 HA PHE A 36 -5.621 6.085 2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.235 5.032 3.788 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.837 3.880 2.528 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.457 1.921 3.035 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -6.544 4.651 6.072 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.810 0.244 4.773 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.896 2.975 7.811 1.00 0.00 H new ATOM 0 HZ PHE A 36 -5.037 0.792 7.140 1.00 0.00 H new TER 551 PHE A 36