USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 308 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 Single : A 1 ALA N :NH3+ -120:sc= 0.0855 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 79:sc= 1.15 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.537) USER MOD Single : A 16 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0171) USER MOD Single : A 20 THR OG1 : rot -170:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.131 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 123:sc= 0.0332 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HE2:sc= -7.45! C(o=-7.4!,f=-13!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0348 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= -1.24 K(o=-1.2,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -20.345 -7.559 10.669 1.00 0.00 N ATOM 2 CA ALA A 1 -20.140 -7.211 9.239 1.00 0.00 C ATOM 3 C ALA A 1 -18.789 -7.714 8.742 1.00 0.00 C ATOM 4 O ALA A 1 -17.995 -8.256 9.512 1.00 0.00 O ATOM 5 CB ALA A 1 -20.246 -5.706 9.043 1.00 0.00 C ATOM 0 H1 ALA A 1 -21.190 -8.158 10.763 1.00 0.00 H new ATOM 0 H2 ALA A 1 -19.514 -8.075 11.023 1.00 0.00 H new ATOM 0 H3 ALA A 1 -20.474 -6.688 11.223 1.00 0.00 H new ATOM 0 HA ALA A 1 -20.920 -7.700 8.655 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -20.094 -5.464 7.991 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -21.234 -5.367 9.354 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -19.486 -5.206 9.644 1.00 0.00 H new ATOM 13 N MET A 2 -18.534 -7.531 7.451 1.00 0.00 N ATOM 14 CA MET A 2 -17.278 -7.967 6.850 1.00 0.00 C ATOM 15 C MET A 2 -17.030 -7.249 5.528 1.00 0.00 C ATOM 16 O MET A 2 -17.730 -7.482 4.542 1.00 0.00 O ATOM 17 CB MET A 2 -17.293 -9.480 6.628 1.00 0.00 C ATOM 18 CG MET A 2 -15.906 -10.098 6.558 1.00 0.00 C ATOM 19 SD MET A 2 -15.365 -10.771 8.141 1.00 0.00 S ATOM 20 CE MET A 2 -13.808 -11.523 7.675 1.00 0.00 C ATOM 0 H MET A 2 -19.180 -7.084 6.800 1.00 0.00 H new ATOM 0 HA MET A 2 -16.469 -7.716 7.536 1.00 0.00 H new ATOM 0 HB2 MET A 2 -17.852 -9.952 7.436 1.00 0.00 H new ATOM 0 HB3 MET A 2 -17.826 -9.698 5.702 1.00 0.00 H new ATOM 0 HG2 MET A 2 -15.903 -10.891 5.810 1.00 0.00 H new ATOM 0 HG3 MET A 2 -15.193 -9.344 6.225 1.00 0.00 H new ATOM 0 HE1 MET A 2 -13.350 -11.983 8.550 1.00 0.00 H new ATOM 0 HE2 MET A 2 -13.985 -12.284 6.915 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.141 -10.760 7.275 1.00 0.00 H new ATOM 30 N ASP A 3 -16.029 -6.375 5.513 1.00 0.00 N ATOM 31 CA ASP A 3 -15.688 -5.623 4.311 1.00 0.00 C ATOM 32 C ASP A 3 -14.180 -5.625 4.078 1.00 0.00 C ATOM 33 O ASP A 3 -13.396 -5.539 5.022 1.00 0.00 O ATOM 34 CB ASP A 3 -16.196 -4.185 4.423 1.00 0.00 C ATOM 35 CG ASP A 3 -16.437 -3.550 3.067 1.00 0.00 C ATOM 36 OD1 ASP A 3 -17.391 -3.967 2.377 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.671 -2.636 2.696 1.00 0.00 O ATOM 0 H ASP A 3 -15.440 -6.170 6.320 1.00 0.00 H new ATOM 0 HA ASP A 3 -16.170 -6.106 3.461 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.123 -4.174 4.996 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -15.471 -3.588 4.977 1.00 0.00 H new ATOM 42 N CYS A 4 -13.783 -5.725 2.813 1.00 0.00 N ATOM 43 CA CYS A 4 -12.369 -5.738 2.456 1.00 0.00 C ATOM 44 C CYS A 4 -11.903 -4.351 2.026 1.00 0.00 C ATOM 45 O CYS A 4 -12.715 -3.462 1.768 1.00 0.00 O ATOM 46 CB CYS A 4 -12.114 -6.743 1.332 1.00 0.00 C ATOM 47 SG CYS A 4 -12.044 -8.478 1.886 1.00 0.00 S ATOM 0 H CYS A 4 -14.420 -5.798 2.019 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.801 -6.036 3.338 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.901 -6.643 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.174 -6.492 0.841 1.00 0.00 H new ATOM 52 N THR A 5 -10.589 -4.175 1.950 1.00 0.00 N ATOM 53 CA THR A 5 -10.006 -2.899 1.551 1.00 0.00 C ATOM 54 C THR A 5 -9.372 -3.007 0.167 1.00 0.00 C ATOM 55 O THR A 5 -8.364 -3.690 -0.013 1.00 0.00 O ATOM 56 CB THR A 5 -8.962 -2.450 2.576 1.00 0.00 C ATOM 57 OG1 THR A 5 -9.098 -3.177 3.784 1.00 0.00 O ATOM 58 CG2 THR A 5 -9.054 -0.978 2.915 1.00 0.00 C ATOM 0 H THR A 5 -9.905 -4.902 2.160 1.00 0.00 H new ATOM 0 HA THR A 5 -10.802 -2.155 1.509 1.00 0.00 H new ATOM 0 HB THR A 5 -7.997 -2.641 2.108 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.694 -4.064 3.679 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.287 -0.724 3.647 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.904 -0.387 2.012 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.038 -0.761 3.331 1.00 0.00 H new ATOM 66 N THR A 6 -9.970 -2.330 -0.808 1.00 0.00 N ATOM 67 CA THR A 6 -9.464 -2.352 -2.176 1.00 0.00 C ATOM 68 C THR A 6 -8.538 -1.168 -2.437 1.00 0.00 C ATOM 69 O THR A 6 -8.727 -0.085 -1.883 1.00 0.00 O ATOM 70 CB THR A 6 -10.626 -2.334 -3.171 1.00 0.00 C ATOM 71 OG1 THR A 6 -11.418 -1.173 -2.997 1.00 0.00 O ATOM 72 CG2 THR A 6 -11.538 -3.535 -3.047 1.00 0.00 C ATOM 0 H THR A 6 -10.805 -1.760 -0.676 1.00 0.00 H new ATOM 0 HA THR A 6 -8.893 -3.271 -2.309 1.00 0.00 H new ATOM 0 HB THR A 6 -10.162 -2.351 -4.157 1.00 0.00 H new ATOM 0 HG1 THR A 6 -12.154 -1.179 -3.644 1.00 0.00 H new ATOM 0 HG21 THR A 6 -12.340 -3.460 -3.781 1.00 0.00 H new ATOM 0 HG22 THR A 6 -10.967 -4.446 -3.226 1.00 0.00 H new ATOM 0 HG23 THR A 6 -11.965 -3.566 -2.045 1.00 0.00 H new ATOM 80 N GLY A 7 -7.538 -1.383 -3.286 1.00 0.00 N ATOM 81 CA GLY A 7 -6.597 -0.327 -3.608 1.00 0.00 C ATOM 82 C GLY A 7 -5.173 -0.837 -3.736 1.00 0.00 C ATOM 83 O GLY A 7 -4.919 -2.025 -3.538 1.00 0.00 O ATOM 0 H GLY A 7 -7.363 -2.271 -3.757 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.895 0.148 -4.543 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.637 0.439 -2.834 1.00 0.00 H new ATOM 87 N PRO A 8 -4.215 0.043 -4.072 1.00 0.00 N ATOM 88 CA PRO A 8 -2.809 -0.342 -4.225 1.00 0.00 C ATOM 89 C PRO A 8 -2.128 -0.614 -2.887 1.00 0.00 C ATOM 90 O PRO A 8 -1.212 -1.431 -2.804 1.00 0.00 O ATOM 91 CB PRO A 8 -2.183 0.875 -4.906 1.00 0.00 C ATOM 92 CG PRO A 8 -3.031 2.024 -4.482 1.00 0.00 C ATOM 93 CD PRO A 8 -4.427 1.481 -4.331 1.00 0.00 C ATOM 0 HA PRO A 8 -2.700 -1.269 -4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -1.147 1.012 -4.597 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.180 0.764 -5.990 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.674 2.446 -3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.002 2.824 -5.222 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -4.958 1.962 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.020 1.643 -5.231 1.00 0.00 H new ATOM 101 N CYS A 9 -2.580 0.076 -1.844 1.00 0.00 N ATOM 102 CA CYS A 9 -2.009 -0.091 -0.510 1.00 0.00 C ATOM 103 C CYS A 9 -2.739 -1.184 0.270 1.00 0.00 C ATOM 104 O CYS A 9 -3.086 -1.002 1.437 1.00 0.00 O ATOM 105 CB CYS A 9 -2.069 1.231 0.259 1.00 0.00 C ATOM 106 SG CYS A 9 -0.551 1.629 1.185 1.00 0.00 S ATOM 0 H CYS A 9 -3.339 0.755 -1.896 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.968 -0.393 -0.624 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.274 2.038 -0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.907 1.195 0.955 1.00 0.00 H new ATOM 111 N CYS A 10 -2.966 -2.319 -0.382 1.00 0.00 N ATOM 112 CA CYS A 10 -3.651 -3.443 0.249 1.00 0.00 C ATOM 113 C CYS A 10 -3.400 -4.732 -0.526 1.00 0.00 C ATOM 114 O CYS A 10 -3.495 -4.759 -1.753 1.00 0.00 O ATOM 115 CB CYS A 10 -5.159 -3.178 0.354 1.00 0.00 C ATOM 116 SG CYS A 10 -5.785 -1.866 -0.748 1.00 0.00 S ATOM 0 H CYS A 10 -2.686 -2.486 -1.348 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.248 -3.555 1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.692 -4.103 0.134 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.396 -2.911 1.384 1.00 0.00 H new ATOM 121 N ARG A 11 -3.077 -5.798 0.199 1.00 0.00 N ATOM 122 CA ARG A 11 -2.810 -7.091 -0.419 1.00 0.00 C ATOM 123 C ARG A 11 -4.008 -7.565 -1.238 1.00 0.00 C ATOM 124 O ARG A 11 -4.034 -7.412 -2.460 1.00 0.00 O ATOM 125 CB ARG A 11 -2.458 -8.129 0.649 1.00 0.00 C ATOM 126 CG ARG A 11 -0.980 -8.161 1.003 1.00 0.00 C ATOM 127 CD ARG A 11 -0.608 -9.448 1.721 1.00 0.00 C ATOM 128 NE ARG A 11 -0.946 -9.400 3.142 1.00 0.00 N ATOM 129 CZ ARG A 11 -0.431 -10.220 4.055 1.00 0.00 C ATOM 130 NH1 ARG A 11 0.445 -11.153 3.701 1.00 0.00 N ATOM 131 NH2 ARG A 11 -0.793 -10.108 5.326 1.00 0.00 N ATOM 0 H ARG A 11 -2.994 -5.792 1.216 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.961 -6.974 -1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.034 -7.920 1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.760 -9.116 0.298 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.385 -8.064 0.095 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.737 -7.307 1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.125 -10.286 1.254 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.461 -9.630 1.609 1.00 0.00 H new ATOM 0 HE ARG A 11 -1.616 -8.696 3.452 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.727 -11.244 2.725 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.836 -11.779 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.466 -9.394 5.604 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.398 -10.736 6.026 1.00 0.00 H new ATOM 145 N GLN A 12 -4.996 -8.143 -0.562 1.00 0.00 N ATOM 146 CA GLN A 12 -6.191 -8.640 -1.237 1.00 0.00 C ATOM 147 C GLN A 12 -7.449 -8.425 -0.396 1.00 0.00 C ATOM 148 O GLN A 12 -8.519 -8.932 -0.734 1.00 0.00 O ATOM 149 CB GLN A 12 -6.033 -10.127 -1.550 1.00 0.00 C ATOM 150 CG GLN A 12 -5.083 -10.410 -2.702 1.00 0.00 C ATOM 151 CD GLN A 12 -5.501 -11.616 -3.520 1.00 0.00 C ATOM 152 OE1 GLN A 12 -5.545 -12.738 -3.014 1.00 0.00 O ATOM 153 NE2 GLN A 12 -5.810 -11.391 -4.791 1.00 0.00 N ATOM 0 H GLN A 12 -4.994 -8.279 0.449 1.00 0.00 H new ATOM 0 HA GLN A 12 -6.304 -8.076 -2.163 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.673 -10.641 -0.659 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.011 -10.546 -1.786 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -5.034 -9.535 -3.350 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -4.079 -10.572 -2.309 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.759 -10.445 -5.168 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.098 -12.164 -5.390 1.00 0.00 H new ATOM 162 N CYS A 13 -7.323 -7.677 0.697 1.00 0.00 N ATOM 163 CA CYS A 13 -8.462 -7.411 1.570 1.00 0.00 C ATOM 164 C CYS A 13 -8.080 -6.488 2.724 1.00 0.00 C ATOM 165 O CYS A 13 -8.896 -5.687 3.181 1.00 0.00 O ATOM 166 CB CYS A 13 -9.028 -8.721 2.121 1.00 0.00 C ATOM 167 SG CYS A 13 -10.488 -8.509 3.190 1.00 0.00 S ATOM 0 H CYS A 13 -6.449 -7.247 0.998 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.224 -6.911 0.972 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -9.293 -9.369 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -8.248 -9.232 2.686 1.00 0.00 H new ATOM 172 N LYS A 14 -6.843 -6.602 3.199 1.00 0.00 N ATOM 173 CA LYS A 14 -6.376 -5.774 4.303 1.00 0.00 C ATOM 174 C LYS A 14 -5.209 -4.897 3.870 1.00 0.00 C ATOM 175 O LYS A 14 -4.492 -5.223 2.924 1.00 0.00 O ATOM 176 CB LYS A 14 -5.958 -6.652 5.485 1.00 0.00 C ATOM 177 CG LYS A 14 -7.094 -6.961 6.445 1.00 0.00 C ATOM 178 CD LYS A 14 -7.326 -5.819 7.420 1.00 0.00 C ATOM 179 CE LYS A 14 -6.295 -5.822 8.537 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.124 -4.471 9.140 1.00 0.00 N ATOM 0 H LYS A 14 -6.150 -7.257 2.838 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.197 -5.127 4.611 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -5.550 -7.588 5.105 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.157 -6.154 6.031 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.007 -7.150 5.881 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.867 -7.872 6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.283 -4.869 6.887 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -8.326 -5.900 7.846 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.599 -6.528 9.310 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.338 -6.169 8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.758 -4.567 10.109 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.453 -3.918 8.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.042 -3.983 9.164 1.00 0.00 H new ATOM 194 N LEU A 15 -5.020 -3.784 4.571 1.00 0.00 N ATOM 195 CA LEU A 15 -3.935 -2.861 4.259 1.00 0.00 C ATOM 196 C LEU A 15 -2.595 -3.586 4.287 1.00 0.00 C ATOM 197 O LEU A 15 -2.314 -4.352 5.209 1.00 0.00 O ATOM 198 CB LEU A 15 -3.913 -1.693 5.252 1.00 0.00 C ATOM 199 CG LEU A 15 -5.280 -1.104 5.631 1.00 0.00 C ATOM 200 CD1 LEU A 15 -6.282 -1.257 4.495 1.00 0.00 C ATOM 201 CD2 LEU A 15 -5.805 -1.754 6.903 1.00 0.00 C ATOM 0 H LEU A 15 -5.603 -3.500 5.358 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.105 -2.466 3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -3.418 -2.027 6.164 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.301 -0.896 4.831 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.148 -0.038 5.815 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.239 -0.830 4.794 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.913 -0.736 3.612 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.412 -2.314 4.265 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.774 -1.325 7.157 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.913 -2.827 6.745 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.104 -1.576 7.719 1.00 0.00 H new ATOM 213 N LYS A 16 -1.771 -3.344 3.274 1.00 0.00 N ATOM 214 CA LYS A 16 -0.463 -3.981 3.192 1.00 0.00 C ATOM 215 C LYS A 16 0.340 -3.729 4.468 1.00 0.00 C ATOM 216 O LYS A 16 0.253 -2.653 5.061 1.00 0.00 O ATOM 217 CB LYS A 16 0.307 -3.463 1.976 1.00 0.00 C ATOM 218 CG LYS A 16 0.144 -4.331 0.738 1.00 0.00 C ATOM 219 CD LYS A 16 1.305 -4.150 -0.225 1.00 0.00 C ATOM 220 CE LYS A 16 0.988 -4.730 -1.594 1.00 0.00 C ATOM 221 NZ LYS A 16 1.370 -6.166 -1.691 1.00 0.00 N ATOM 0 H LYS A 16 -1.985 -2.714 2.501 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.613 -5.055 3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.029 -2.452 1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.366 -3.398 2.227 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.074 -5.378 1.033 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.790 -4.079 0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 16 1.536 -3.089 -0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.194 -4.634 0.180 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.078 -4.624 -1.795 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.515 -4.162 -2.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.988 -6.568 -2.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 2.407 -6.250 -1.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.983 -6.684 -0.877 1.00 0.00 H new ATOM 235 N PRO A 17 1.132 -4.720 4.912 1.00 0.00 N ATOM 236 CA PRO A 17 1.945 -4.596 6.126 1.00 0.00 C ATOM 237 C PRO A 17 2.752 -3.302 6.159 1.00 0.00 C ATOM 238 O PRO A 17 3.611 -3.074 5.307 1.00 0.00 O ATOM 239 CB PRO A 17 2.876 -5.806 6.050 1.00 0.00 C ATOM 240 CG PRO A 17 2.116 -6.816 5.262 1.00 0.00 C ATOM 241 CD PRO A 17 1.295 -6.039 4.269 1.00 0.00 C ATOM 0 HA PRO A 17 1.331 -4.567 7.026 1.00 0.00 H new ATOM 0 HB2 PRO A 17 3.818 -5.551 5.564 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.121 -6.181 7.044 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.792 -7.504 4.755 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.478 -7.416 5.910 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.801 -5.957 3.307 1.00 0.00 H new ATOM 0 HD3 PRO A 17 0.333 -6.516 4.083 1.00 0.00 H new ATOM 249 N ALA A 18 2.471 -2.458 7.150 1.00 0.00 N ATOM 250 CA ALA A 18 3.170 -1.185 7.302 1.00 0.00 C ATOM 251 C ALA A 18 4.677 -1.356 7.133 1.00 0.00 C ATOM 252 O ALA A 18 5.341 -1.967 7.971 1.00 0.00 O ATOM 253 CB ALA A 18 2.857 -0.571 8.658 1.00 0.00 C ATOM 0 H ALA A 18 1.762 -2.634 7.861 1.00 0.00 H new ATOM 0 HA ALA A 18 2.819 -0.513 6.519 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.384 0.378 8.758 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.784 -0.400 8.741 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.178 -1.250 9.448 1.00 0.00 H new ATOM 259 N GLY A 19 5.208 -0.819 6.040 1.00 0.00 N ATOM 260 CA GLY A 19 6.629 -0.928 5.773 1.00 0.00 C ATOM 261 C GLY A 19 6.923 -1.831 4.591 1.00 0.00 C ATOM 262 O GLY A 19 8.020 -2.378 4.475 1.00 0.00 O ATOM 0 H GLY A 19 4.678 -0.309 5.333 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.038 0.064 5.580 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.134 -1.315 6.658 1.00 0.00 H new ATOM 266 N THR A 20 5.938 -1.989 3.712 1.00 0.00 N ATOM 267 CA THR A 20 6.089 -2.831 2.532 1.00 0.00 C ATOM 268 C THR A 20 5.647 -2.084 1.277 1.00 0.00 C ATOM 269 O THR A 20 4.613 -1.417 1.272 1.00 0.00 O ATOM 270 CB THR A 20 5.273 -4.116 2.693 1.00 0.00 C ATOM 271 OG1 THR A 20 5.709 -4.848 3.824 1.00 0.00 O ATOM 272 CG2 THR A 20 5.354 -5.035 1.493 1.00 0.00 C ATOM 0 H THR A 20 5.024 -1.543 3.796 1.00 0.00 H new ATOM 0 HA THR A 20 7.143 -3.090 2.427 1.00 0.00 H new ATOM 0 HB THR A 20 4.240 -3.787 2.808 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.290 -5.734 3.822 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.753 -5.926 1.676 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.977 -4.517 0.612 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.391 -5.326 1.327 1.00 0.00 H new ATOM 280 N THR A 21 6.437 -2.201 0.215 1.00 0.00 N ATOM 281 CA THR A 21 6.127 -1.536 -1.046 1.00 0.00 C ATOM 282 C THR A 21 4.735 -1.916 -1.537 1.00 0.00 C ATOM 283 O THR A 21 4.384 -3.094 -1.593 1.00 0.00 O ATOM 284 CB THR A 21 7.173 -1.888 -2.106 1.00 0.00 C ATOM 285 OG1 THR A 21 8.060 -2.885 -1.630 1.00 0.00 O ATOM 286 CG2 THR A 21 8.002 -0.699 -2.530 1.00 0.00 C ATOM 0 H THR A 21 7.297 -2.750 0.202 1.00 0.00 H new ATOM 0 HA THR A 21 6.147 -0.460 -0.873 1.00 0.00 H new ATOM 0 HB THR A 21 6.608 -2.249 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.719 -3.095 -2.324 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.726 -1.010 -3.283 1.00 0.00 H new ATOM 0 HG22 THR A 21 7.350 0.068 -2.948 1.00 0.00 H new ATOM 0 HG23 THR A 21 8.529 -0.296 -1.665 1.00 0.00 H new ATOM 294 N CYS A 22 3.945 -0.907 -1.887 1.00 0.00 N ATOM 295 CA CYS A 22 2.589 -1.131 -2.369 1.00 0.00 C ATOM 296 C CYS A 22 2.400 -0.551 -3.767 1.00 0.00 C ATOM 297 O CYS A 22 1.283 -0.216 -4.161 1.00 0.00 O ATOM 298 CB CYS A 22 1.578 -0.506 -1.408 1.00 0.00 C ATOM 299 SG CYS A 22 1.657 1.313 -1.320 1.00 0.00 S ATOM 0 H CYS A 22 4.221 0.074 -1.846 1.00 0.00 H new ATOM 0 HA CYS A 22 2.423 -2.207 -2.418 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.574 -0.801 -1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.741 -0.914 -0.411 1.00 0.00 H new ATOM 304 N TRP A 23 3.493 -0.434 -4.515 1.00 0.00 N ATOM 305 CA TRP A 23 3.429 0.107 -5.866 1.00 0.00 C ATOM 306 C TRP A 23 4.582 -0.395 -6.720 1.00 0.00 C ATOM 307 O TRP A 23 4.399 -1.229 -7.607 1.00 0.00 O ATOM 308 CB TRP A 23 3.435 1.641 -5.831 1.00 0.00 C ATOM 309 CG TRP A 23 2.280 2.249 -6.565 1.00 0.00 C ATOM 310 CD1 TRP A 23 1.086 1.653 -6.813 1.00 0.00 C ATOM 311 CD2 TRP A 23 2.203 3.560 -7.143 1.00 0.00 C ATOM 312 NE1 TRP A 23 0.266 2.501 -7.514 1.00 0.00 N ATOM 313 CE2 TRP A 23 0.926 3.680 -7.726 1.00 0.00 C ATOM 314 CE3 TRP A 23 3.082 4.643 -7.226 1.00 0.00 C ATOM 315 CZ2 TRP A 23 0.510 4.836 -8.380 1.00 0.00 C ATOM 316 CZ3 TRP A 23 2.667 5.791 -7.875 1.00 0.00 C ATOM 317 CH2 TRP A 23 1.390 5.880 -8.443 1.00 0.00 C ATOM 0 H TRP A 23 4.428 -0.705 -4.210 1.00 0.00 H new ATOM 0 HA TRP A 23 2.497 -0.237 -6.315 1.00 0.00 H new ATOM 0 HB2 TRP A 23 3.415 1.975 -4.794 1.00 0.00 H new ATOM 0 HB3 TRP A 23 4.366 2.005 -6.265 1.00 0.00 H new ATOM 0 HD1 TRP A 23 0.819 0.654 -6.503 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -0.681 2.287 -7.826 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.069 4.584 -6.791 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -0.473 4.906 -8.822 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.339 6.634 -7.945 1.00 0.00 H new ATOM 0 HH2 TRP A 23 1.095 6.792 -8.941 1.00 0.00 H new ATOM 328 N LYS A 24 5.766 0.129 -6.450 1.00 0.00 N ATOM 329 CA LYS A 24 6.965 -0.247 -7.194 1.00 0.00 C ATOM 330 C LYS A 24 6.693 -0.230 -8.698 1.00 0.00 C ATOM 331 O LYS A 24 7.027 -1.174 -9.413 1.00 0.00 O ATOM 332 CB LYS A 24 7.442 -1.634 -6.760 1.00 0.00 C ATOM 333 CG LYS A 24 8.779 -2.034 -7.363 1.00 0.00 C ATOM 334 CD LYS A 24 8.821 -3.519 -7.687 1.00 0.00 C ATOM 335 CE LYS A 24 10.249 -4.008 -7.872 1.00 0.00 C ATOM 336 NZ LYS A 24 10.320 -5.180 -8.787 1.00 0.00 N ATOM 0 H LYS A 24 5.927 0.820 -5.717 1.00 0.00 H new ATOM 0 HA LYS A 24 7.748 0.480 -6.977 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.521 -1.658 -5.673 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.691 -2.372 -7.041 1.00 0.00 H new ATOM 0 HG2 LYS A 24 8.957 -1.457 -8.270 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.581 -1.789 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.344 -4.081 -6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.249 -3.711 -8.595 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.861 -3.199 -8.270 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.669 -4.278 -6.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.310 -5.483 -8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.757 -5.961 -8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 9.943 -4.916 -9.720 1.00 0.00 H new ATOM 350 N THR A 25 6.071 0.850 -9.164 1.00 0.00 N ATOM 351 CA THR A 25 5.735 0.995 -10.577 1.00 0.00 C ATOM 352 C THR A 25 6.964 1.345 -11.413 1.00 0.00 C ATOM 353 O THR A 25 7.016 2.396 -12.053 1.00 0.00 O ATOM 354 CB THR A 25 4.654 2.064 -10.751 1.00 0.00 C ATOM 355 OG1 THR A 25 3.719 2.008 -9.688 1.00 0.00 O ATOM 356 CG2 THR A 25 3.882 1.931 -12.046 1.00 0.00 C ATOM 0 H THR A 25 5.789 1.639 -8.582 1.00 0.00 H new ATOM 0 HA THR A 25 5.355 0.037 -10.932 1.00 0.00 H new ATOM 0 HB THR A 25 5.187 3.014 -10.761 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.685 2.877 -9.236 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.132 2.720 -12.105 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.568 2.018 -12.889 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.390 0.959 -12.078 1.00 0.00 H new ATOM 364 N SER A 26 7.945 0.448 -11.411 1.00 0.00 N ATOM 365 CA SER A 26 9.175 0.641 -12.176 1.00 0.00 C ATOM 366 C SER A 26 9.871 1.958 -11.826 1.00 0.00 C ATOM 367 O SER A 26 10.711 2.437 -12.585 1.00 0.00 O ATOM 368 CB SER A 26 8.874 0.600 -13.675 1.00 0.00 C ATOM 369 OG SER A 26 8.903 -0.729 -14.166 1.00 0.00 O ATOM 0 H SER A 26 7.913 -0.425 -10.885 1.00 0.00 H new ATOM 0 HA SER A 26 9.851 -0.172 -11.912 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.895 1.039 -13.864 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.604 1.205 -14.212 1.00 0.00 H new ATOM 0 HG SER A 26 8.706 -0.727 -15.126 1.00 0.00 H new ATOM 375 N VAL A 27 9.525 2.532 -10.675 1.00 0.00 N ATOM 376 CA VAL A 27 10.123 3.789 -10.222 1.00 0.00 C ATOM 377 C VAL A 27 9.314 4.386 -9.078 1.00 0.00 C ATOM 378 O VAL A 27 9.864 4.774 -8.047 1.00 0.00 O ATOM 379 CB VAL A 27 10.225 4.833 -11.359 1.00 0.00 C ATOM 380 CG1 VAL A 27 8.877 5.028 -12.034 1.00 0.00 C ATOM 381 CG2 VAL A 27 10.756 6.159 -10.828 1.00 0.00 C ATOM 0 H VAL A 27 8.831 2.145 -10.036 1.00 0.00 H new ATOM 0 HA VAL A 27 11.131 3.549 -9.884 1.00 0.00 H new ATOM 0 HB VAL A 27 10.928 4.457 -12.103 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.972 5.766 -12.830 1.00 0.00 H new ATOM 0 HG12 VAL A 27 8.541 4.081 -12.456 1.00 0.00 H new ATOM 0 HG13 VAL A 27 8.150 5.377 -11.301 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.820 6.879 -11.644 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.082 6.540 -10.060 1.00 0.00 H new ATOM 0 HG23 VAL A 27 11.747 6.009 -10.399 1.00 0.00 H new ATOM 391 N SER A 28 8.006 4.454 -9.271 1.00 0.00 N ATOM 392 CA SER A 28 7.111 5.001 -8.262 1.00 0.00 C ATOM 393 C SER A 28 6.778 3.949 -7.213 1.00 0.00 C ATOM 394 O SER A 28 5.764 3.261 -7.313 1.00 0.00 O ATOM 395 CB SER A 28 5.827 5.514 -8.915 1.00 0.00 C ATOM 396 OG SER A 28 6.081 6.655 -9.716 1.00 0.00 O ATOM 0 H SER A 28 7.539 4.136 -10.120 1.00 0.00 H new ATOM 0 HA SER A 28 7.616 5.833 -7.771 1.00 0.00 H new ATOM 0 HB2 SER A 28 5.388 4.727 -9.528 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.098 5.762 -8.144 1.00 0.00 H new ATOM 0 HG SER A 28 5.244 6.962 -10.123 1.00 0.00 H new ATOM 402 N SER A 29 7.638 3.828 -6.209 1.00 0.00 N ATOM 403 CA SER A 29 7.431 2.857 -5.142 1.00 0.00 C ATOM 404 C SER A 29 7.141 3.560 -3.823 1.00 0.00 C ATOM 405 O SER A 29 7.772 4.563 -3.490 1.00 0.00 O ATOM 406 CB SER A 29 8.656 1.953 -4.998 1.00 0.00 C ATOM 407 OG SER A 29 9.676 2.591 -4.247 1.00 0.00 O ATOM 0 H SER A 29 8.484 4.389 -6.111 1.00 0.00 H new ATOM 0 HA SER A 29 6.570 2.243 -5.403 1.00 0.00 H new ATOM 0 HB2 SER A 29 8.369 1.022 -4.510 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.037 1.691 -5.985 1.00 0.00 H new ATOM 0 HG SER A 29 10.447 1.992 -4.168 1.00 0.00 H new ATOM 413 N HIS A 30 6.172 3.036 -3.081 1.00 0.00 N ATOM 414 CA HIS A 30 5.789 3.625 -1.805 1.00 0.00 C ATOM 415 C HIS A 30 5.406 2.550 -0.795 1.00 0.00 C ATOM 416 O HIS A 30 4.534 1.721 -1.054 1.00 0.00 O ATOM 417 CB HIS A 30 4.620 4.592 -2.010 1.00 0.00 C ATOM 418 CG HIS A 30 4.759 5.432 -3.242 1.00 0.00 C ATOM 419 ND1 HIS A 30 4.980 6.792 -3.211 1.00 0.00 N ATOM 420 CD2 HIS A 30 4.725 5.089 -4.550 1.00 0.00 C ATOM 421 CE1 HIS A 30 5.075 7.248 -4.448 1.00 0.00 C ATOM 422 NE2 HIS A 30 4.924 6.235 -5.278 1.00 0.00 N ATOM 0 H HIS A 30 5.639 2.206 -3.341 1.00 0.00 H new ATOM 0 HA HIS A 30 6.646 4.170 -1.409 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.692 4.023 -2.069 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.540 5.244 -1.140 1.00 0.00 H new ATOM 0 HD1 HIS A 30 5.058 7.358 -2.366 1.00 0.00 H new ATOM 0 HD2 HIS A 30 4.570 4.097 -4.948 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.247 8.276 -4.731 1.00 0.00 H new ATOM 431 N TYR A 31 6.062 2.574 0.360 1.00 0.00 N ATOM 432 CA TYR A 31 5.789 1.606 1.413 1.00 0.00 C ATOM 433 C TYR A 31 4.440 1.888 2.065 1.00 0.00 C ATOM 434 O TYR A 31 4.154 3.021 2.453 1.00 0.00 O ATOM 435 CB TYR A 31 6.896 1.643 2.469 1.00 0.00 C ATOM 436 CG TYR A 31 8.123 0.843 2.092 1.00 0.00 C ATOM 437 CD1 TYR A 31 8.606 0.848 0.789 1.00 0.00 C ATOM 438 CD2 TYR A 31 8.798 0.084 3.039 1.00 0.00 C ATOM 439 CE1 TYR A 31 9.727 0.118 0.442 1.00 0.00 C ATOM 440 CE2 TYR A 31 9.919 -0.648 2.700 1.00 0.00 C ATOM 441 CZ TYR A 31 10.379 -0.628 1.400 1.00 0.00 C ATOM 442 OH TYR A 31 11.496 -1.356 1.058 1.00 0.00 O ATOM 0 H TYR A 31 6.787 3.254 0.590 1.00 0.00 H new ATOM 0 HA TYR A 31 5.759 0.613 0.965 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.187 2.679 2.641 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.500 1.263 3.411 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.097 1.431 0.036 1.00 0.00 H new ATOM 0 HD2 TYR A 31 8.440 0.066 4.058 1.00 0.00 H new ATOM 0 HE1 TYR A 31 10.090 0.132 -0.575 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.433 -1.233 3.449 1.00 0.00 H new ATOM 0 HH TYR A 31 11.836 -1.824 1.849 1.00 0.00 H new ATOM 452 N CYS A 32 3.615 0.854 2.183 1.00 0.00 N ATOM 453 CA CYS A 32 2.300 1.000 2.788 1.00 0.00 C ATOM 454 C CYS A 32 2.423 1.216 4.290 1.00 0.00 C ATOM 455 O CYS A 32 3.420 0.838 4.903 1.00 0.00 O ATOM 456 CB CYS A 32 1.444 -0.238 2.507 1.00 0.00 C ATOM 457 SG CYS A 32 -0.350 0.084 2.486 1.00 0.00 S ATOM 0 H CYS A 32 3.834 -0.091 1.868 1.00 0.00 H new ATOM 0 HA CYS A 32 1.816 1.872 2.348 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.738 -0.658 1.545 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.658 -0.993 3.264 1.00 0.00 H new ATOM 462 N THR A 33 1.399 1.821 4.876 1.00 0.00 N ATOM 463 CA THR A 33 1.385 2.082 6.308 1.00 0.00 C ATOM 464 C THR A 33 0.379 1.174 7.008 1.00 0.00 C ATOM 465 O THR A 33 0.027 1.400 8.166 1.00 0.00 O ATOM 466 CB THR A 33 1.042 3.548 6.575 1.00 0.00 C ATOM 467 OG1 THR A 33 -0.310 3.815 6.246 1.00 0.00 O ATOM 468 CG2 THR A 33 1.903 4.517 5.794 1.00 0.00 C ATOM 0 H THR A 33 0.566 2.140 4.381 1.00 0.00 H new ATOM 0 HA THR A 33 2.378 1.873 6.706 1.00 0.00 H new ATOM 0 HB THR A 33 1.228 3.698 7.639 1.00 0.00 H new ATOM 0 HG1 THR A 33 -0.510 4.757 6.425 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.607 5.539 6.030 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.949 4.371 6.062 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.774 4.340 4.726 1.00 0.00 H new ATOM 476 N GLY A 34 -0.081 0.143 6.297 1.00 0.00 N ATOM 477 CA GLY A 34 -1.045 -0.785 6.867 1.00 0.00 C ATOM 478 C GLY A 34 -2.188 -0.085 7.582 1.00 0.00 C ATOM 479 O GLY A 34 -2.774 -0.636 8.514 1.00 0.00 O ATOM 0 H GLY A 34 0.197 -0.065 5.338 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.450 -1.413 6.074 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -0.535 -1.446 7.568 1.00 0.00 H new ATOM 483 N ARG A 35 -2.504 1.133 7.148 1.00 0.00 N ATOM 484 CA ARG A 35 -3.582 1.906 7.759 1.00 0.00 C ATOM 485 C ARG A 35 -4.712 2.161 6.764 1.00 0.00 C ATOM 486 O ARG A 35 -5.878 2.247 7.147 1.00 0.00 O ATOM 487 CB ARG A 35 -3.046 3.237 8.289 1.00 0.00 C ATOM 488 CG ARG A 35 -1.916 3.082 9.294 1.00 0.00 C ATOM 489 CD ARG A 35 -2.086 4.022 10.477 1.00 0.00 C ATOM 490 NE ARG A 35 -1.442 3.507 11.683 1.00 0.00 N ATOM 491 CZ ARG A 35 -1.357 4.185 12.825 1.00 0.00 C ATOM 492 NH1 ARG A 35 -1.872 5.404 12.921 1.00 0.00 N ATOM 493 NH2 ARG A 35 -0.754 3.643 13.875 1.00 0.00 N ATOM 0 H ARG A 35 -2.030 1.605 6.378 1.00 0.00 H new ATOM 0 HA ARG A 35 -3.982 1.323 8.589 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.695 3.837 7.450 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.863 3.788 8.755 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.883 2.052 9.649 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.963 3.281 8.804 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.665 4.996 10.229 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -3.148 4.174 10.670 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.034 2.573 11.648 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.336 5.826 12.117 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.804 5.919 13.799 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.355 2.707 13.807 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.689 4.163 14.750 1.00 0.00 H new ATOM 507 N SER A 36 -4.360 2.282 5.488 1.00 0.00 N ATOM 508 CA SER A 36 -5.348 2.528 4.443 1.00 0.00 C ATOM 509 C SER A 36 -4.865 1.990 3.099 1.00 0.00 C ATOM 510 O SER A 36 -3.689 1.666 2.939 1.00 0.00 O ATOM 511 CB SER A 36 -5.641 4.025 4.332 1.00 0.00 C ATOM 512 OG SER A 36 -4.664 4.680 3.542 1.00 0.00 O ATOM 0 H SER A 36 -3.399 2.214 5.153 1.00 0.00 H new ATOM 0 HA SER A 36 -6.265 2.005 4.714 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.627 4.174 3.893 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.665 4.469 5.327 1.00 0.00 H new ATOM 0 HG SER A 36 -4.876 5.635 3.486 1.00 0.00 H new ATOM 518 N CYS A 37 -5.780 1.900 2.137 1.00 0.00 N ATOM 519 CA CYS A 37 -5.446 1.402 0.806 1.00 0.00 C ATOM 520 C CYS A 37 -4.776 2.483 -0.041 1.00 0.00 C ATOM 521 O CYS A 37 -4.325 2.215 -1.155 1.00 0.00 O ATOM 522 CB CYS A 37 -6.704 0.902 0.097 1.00 0.00 C ATOM 523 SG CYS A 37 -7.095 -0.846 0.420 1.00 0.00 S ATOM 0 H CYS A 37 -6.758 2.165 2.255 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.744 0.577 0.928 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -7.550 1.515 0.406 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.583 1.044 -0.977 1.00 0.00 H new ATOM 528 N GLU A 38 -4.717 3.703 0.484 1.00 0.00 N ATOM 529 CA GLU A 38 -4.105 4.814 -0.237 1.00 0.00 C ATOM 530 C GLU A 38 -2.588 4.802 -0.077 1.00 0.00 C ATOM 531 O GLU A 38 -2.067 4.993 1.022 1.00 0.00 O ATOM 532 CB GLU A 38 -4.670 6.145 0.261 1.00 0.00 C ATOM 533 CG GLU A 38 -4.332 7.323 -0.638 1.00 0.00 C ATOM 534 CD GLU A 38 -5.076 8.585 -0.250 1.00 0.00 C ATOM 535 OE1 GLU A 38 -4.413 9.574 0.128 1.00 0.00 O ATOM 536 OE2 GLU A 38 -6.323 8.586 -0.324 1.00 0.00 O ATOM 0 H GLU A 38 -5.084 3.947 1.404 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.340 4.698 -1.295 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.754 6.062 0.345 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.287 6.341 1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -3.259 7.511 -0.596 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.571 7.068 -1.670 1.00 0.00 H new ATOM 543 N CYS A 39 -1.883 4.580 -1.183 1.00 0.00 N ATOM 544 CA CYS A 39 -0.425 4.549 -1.168 1.00 0.00 C ATOM 545 C CYS A 39 0.146 5.964 -1.242 1.00 0.00 C ATOM 546 O CYS A 39 -0.440 6.844 -1.873 1.00 0.00 O ATOM 547 CB CYS A 39 0.103 3.715 -2.338 1.00 0.00 C ATOM 548 SG CYS A 39 -0.105 1.917 -2.129 1.00 0.00 S ATOM 0 H CYS A 39 -2.299 4.419 -2.101 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.105 4.091 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -0.408 4.025 -3.250 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.162 3.933 -2.476 1.00 0.00 H new ATOM 553 N PRO A 40 1.301 6.203 -0.597 1.00 0.00 N ATOM 554 CA PRO A 40 1.944 7.521 -0.599 1.00 0.00 C ATOM 555 C PRO A 40 2.163 8.053 -2.011 1.00 0.00 C ATOM 556 O PRO A 40 2.451 7.290 -2.934 1.00 0.00 O ATOM 557 CB PRO A 40 3.287 7.268 0.091 1.00 0.00 C ATOM 558 CG PRO A 40 3.064 6.055 0.927 1.00 0.00 C ATOM 559 CD PRO A 40 2.070 5.213 0.179 1.00 0.00 C ATOM 0 HA PRO A 40 1.332 8.273 -0.101 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.081 7.106 -0.637 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.584 8.120 0.702 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.996 5.512 1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 40 2.684 6.325 1.912 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.564 4.489 -0.470 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.430 4.649 0.857 1.00 0.00 H new ATOM 567 N SER A 41 2.023 9.364 -2.174 1.00 0.00 N ATOM 568 CA SER A 41 2.205 9.995 -3.476 1.00 0.00 C ATOM 569 C SER A 41 3.686 10.167 -3.798 1.00 0.00 C ATOM 570 O SER A 41 4.085 10.148 -4.962 1.00 0.00 O ATOM 571 CB SER A 41 1.502 11.353 -3.512 1.00 0.00 C ATOM 572 OG SER A 41 2.302 12.359 -2.915 1.00 0.00 O ATOM 0 H SER A 41 1.784 10.010 -1.422 1.00 0.00 H new ATOM 0 HA SER A 41 1.762 9.344 -4.230 1.00 0.00 H new ATOM 0 HB2 SER A 41 1.282 11.624 -4.544 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.548 11.286 -2.990 1.00 0.00 H new ATOM 0 HG SER A 41 1.830 13.217 -2.953 1.00 0.00 H new ATOM 578 N TYR A 42 4.498 10.333 -2.758 1.00 0.00 N ATOM 579 CA TYR A 42 5.935 10.505 -2.933 1.00 0.00 C ATOM 580 C TYR A 42 6.672 9.192 -2.666 1.00 0.00 C ATOM 581 O TYR A 42 6.316 8.450 -1.751 1.00 0.00 O ATOM 582 CB TYR A 42 6.457 11.602 -2.000 1.00 0.00 C ATOM 583 CG TYR A 42 6.505 11.193 -0.545 1.00 0.00 C ATOM 584 CD1 TYR A 42 7.688 10.745 0.030 1.00 0.00 C ATOM 585 CD2 TYR A 42 5.369 11.253 0.253 1.00 0.00 C ATOM 586 CE1 TYR A 42 7.737 10.367 1.358 1.00 0.00 C ATOM 587 CE2 TYR A 42 5.411 10.879 1.582 1.00 0.00 C ATOM 588 CZ TYR A 42 6.597 10.436 2.130 1.00 0.00 C ATOM 589 OH TYR A 42 6.642 10.062 3.453 1.00 0.00 O ATOM 0 H TYR A 42 4.185 10.352 -1.787 1.00 0.00 H new ATOM 0 HA TYR A 42 6.121 10.802 -3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 42 7.458 11.892 -2.320 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.823 12.483 -2.100 1.00 0.00 H new ATOM 0 HD1 TYR A 42 8.584 10.691 -0.571 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.438 11.598 -0.173 1.00 0.00 H new ATOM 0 HE1 TYR A 42 8.664 10.019 1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.520 10.933 2.189 1.00 0.00 H new ATOM 0 HH TYR A 42 5.755 10.172 3.854 1.00 0.00 H new ATOM 599 N PRO A 43 7.710 8.886 -3.463 1.00 0.00 N ATOM 600 CA PRO A 43 8.488 7.654 -3.302 1.00 0.00 C ATOM 601 C PRO A 43 9.367 7.680 -2.055 1.00 0.00 C ATOM 602 O PRO A 43 9.697 8.747 -1.538 1.00 0.00 O ATOM 603 CB PRO A 43 9.350 7.615 -4.564 1.00 0.00 C ATOM 604 CG PRO A 43 9.501 9.043 -4.955 1.00 0.00 C ATOM 605 CD PRO A 43 8.207 9.711 -4.580 1.00 0.00 C ATOM 0 HA PRO A 43 7.848 6.780 -3.178 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.317 7.152 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.872 7.035 -5.354 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.343 9.503 -4.437 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.694 9.137 -6.024 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.362 10.747 -4.277 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.505 9.724 -5.414 1.00 0.00 H new ATOM 613 N GLY A 44 9.742 6.498 -1.577 1.00 0.00 N ATOM 614 CA GLY A 44 10.578 6.406 -0.395 1.00 0.00 C ATOM 615 C GLY A 44 11.908 7.113 -0.569 1.00 0.00 C ATOM 616 O GLY A 44 12.214 8.062 0.153 1.00 0.00 O ATOM 0 H GLY A 44 9.481 5.601 -1.988 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.049 6.837 0.455 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.756 5.357 -0.160 1.00 0.00 H new ATOM 620 N ASN A 45 12.701 6.651 -1.530 1.00 0.00 N ATOM 621 CA ASN A 45 14.006 7.245 -1.797 1.00 0.00 C ATOM 622 C ASN A 45 13.864 8.709 -2.198 1.00 0.00 C ATOM 623 O ASN A 45 13.755 9.031 -3.382 1.00 0.00 O ATOM 624 CB ASN A 45 14.727 6.469 -2.900 1.00 0.00 C ATOM 625 CG ASN A 45 13.846 6.233 -4.112 1.00 0.00 C ATOM 626 OD1 ASN A 45 12.819 6.889 -4.284 1.00 0.00 O ATOM 627 ND2 ASN A 45 14.245 5.292 -4.959 1.00 0.00 N ATOM 0 H ASN A 45 12.463 5.867 -2.137 1.00 0.00 H new ATOM 0 HA ASN A 45 14.596 7.193 -0.882 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.618 7.018 -3.204 1.00 0.00 H new ATOM 0 HB3 ASN A 45 15.062 5.510 -2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.693 5.088 -5.792 1.00 0.00 H new ATOM 0 HD22 ASN A 45 15.104 4.773 -4.777 1.00 0.00 H new ATOM 634 N GLY A 46 13.868 9.593 -1.206 1.00 0.00 N ATOM 635 CA GLY A 46 13.739 11.013 -1.476 1.00 0.00 C ATOM 636 C GLY A 46 13.225 11.787 -0.279 1.00 0.00 C ATOM 637 O GLY A 46 13.569 12.981 -0.152 1.00 0.00 O ATOM 638 OXT GLY A 46 12.477 11.200 0.531 1.00 0.00 O ATOM 0 H GLY A 46 13.958 9.351 -0.219 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.708 11.412 -1.774 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.062 11.160 -2.317 1.00 0.00 H new TER 642 GLY A 46