USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 334 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 18 HIS : no HD1:sc= -0.0754 X(o=-0.075,f=-0.099) USER MOD Set 1.2: A 38 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0.052 USER MOD Set 2.2: A 35 HIS : no HD1:sc= -1.54 K(o=-1.5,f=-2.5!) USER MOD Single : A 1 VAL N :NH3+ 143:sc= -0.483 (180deg=-0.606) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00057 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 6 ASN : amide:sc= -0.31 X(o=-0.31,f=-0.0063) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.406 K(o=-0.41,f=-1) USER MOD Single : A 13 THR OG1 : rot -57:sc= 1.03 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc=-0.00662 X(o=-0.0066,f=-0.0066) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -3.257 19.564 7.681 1.00 0.00 N ATOM 2 CA VAL A 1 -1.871 19.999 7.711 1.00 0.00 C ATOM 3 C VAL A 1 -1.219 19.704 6.358 1.00 0.00 C ATOM 4 O VAL A 1 -1.628 18.780 5.657 1.00 0.00 O ATOM 5 CB VAL A 1 -1.141 19.340 8.883 1.00 0.00 C ATOM 6 CG1 VAL A 1 -1.663 19.867 10.221 1.00 0.00 C ATOM 7 CG2 VAL A 1 -1.255 17.816 8.812 1.00 0.00 C ATOM 0 H1 VAL A 1 -3.517 19.169 8.607 1.00 0.00 H new ATOM 0 H2 VAL A 1 -3.871 20.375 7.465 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.376 18.835 6.949 1.00 0.00 H new ATOM 0 HA VAL A 1 -1.812 21.075 7.873 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.085 19.601 8.810 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -1.127 19.382 11.037 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -1.506 20.944 10.274 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -2.728 19.650 10.307 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -0.728 17.372 9.656 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -2.306 17.528 8.848 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -0.813 17.461 7.881 1.00 0.00 H new ATOM 17 N VAL A 2 -0.216 20.507 6.033 1.00 0.00 N ATOM 18 CA VAL A 2 0.476 20.363 4.764 1.00 0.00 C ATOM 19 C VAL A 2 -0.423 19.611 3.780 1.00 0.00 C ATOM 20 O VAL A 2 -1.234 20.221 3.084 1.00 0.00 O ATOM 21 CB VAL A 2 1.828 19.680 4.979 1.00 0.00 C ATOM 22 CG1 VAL A 2 1.728 18.593 6.051 1.00 0.00 C ATOM 23 CG2 VAL A 2 2.370 19.109 3.668 1.00 0.00 C ATOM 0 H VAL A 2 0.134 21.259 6.627 1.00 0.00 H new ATOM 0 HA VAL A 2 0.686 21.341 4.331 1.00 0.00 H new ATOM 0 HB VAL A 2 2.532 20.434 5.331 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.702 18.123 6.185 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.408 19.039 6.993 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.002 17.841 5.740 1.00 0.00 H new ATOM 0 HG21 VAL A 2 3.332 18.629 3.850 1.00 0.00 H new ATOM 0 HG22 VAL A 2 1.668 18.375 3.273 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.498 19.915 2.945 1.00 0.00 H new ATOM 33 N SER A 3 -0.249 18.298 3.753 1.00 0.00 N ATOM 34 CA SER A 3 -1.019 17.459 2.850 1.00 0.00 C ATOM 35 C SER A 3 -1.103 16.035 3.403 1.00 0.00 C ATOM 36 O SER A 3 -0.581 15.752 4.480 1.00 0.00 O ATOM 37 CB SER A 3 -0.405 17.449 1.449 1.00 0.00 C ATOM 38 OG SER A 3 -1.273 16.854 0.490 1.00 0.00 O ATOM 0 H SER A 3 0.414 17.794 4.342 1.00 0.00 H new ATOM 0 HA SER A 3 -2.025 17.872 2.773 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.176 18.471 1.146 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.539 16.904 1.471 1.00 0.00 H new ATOM 0 HG SER A 3 -0.845 16.868 -0.392 1.00 0.00 H new ATOM 44 N HIS A 4 -1.765 15.177 2.641 1.00 0.00 N ATOM 45 CA HIS A 4 -1.925 13.789 3.041 1.00 0.00 C ATOM 46 C HIS A 4 -2.229 12.931 1.812 1.00 0.00 C ATOM 47 O HIS A 4 -2.605 13.454 0.764 1.00 0.00 O ATOM 48 CB HIS A 4 -2.989 13.658 4.134 1.00 0.00 C ATOM 49 CG HIS A 4 -4.263 14.415 3.843 1.00 0.00 C ATOM 50 ND1 HIS A 4 -4.520 15.676 4.353 1.00 0.00 N ATOM 51 CD2 HIS A 4 -5.348 14.076 3.088 1.00 0.00 C ATOM 52 CE1 HIS A 4 -5.710 16.067 3.920 1.00 0.00 C ATOM 53 NE2 HIS A 4 -6.221 15.074 3.137 1.00 0.00 N ATOM 0 H HIS A 4 -2.197 15.416 1.748 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.994 13.423 3.474 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.228 12.603 4.270 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.573 14.015 5.076 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.475 13.152 2.543 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.191 17.007 4.147 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -7.126 15.095 2.666 1.00 0.00 H new ATOM 61 N PHE A 5 -2.054 11.629 1.980 1.00 0.00 N ATOM 62 CA PHE A 5 -2.308 10.694 0.898 1.00 0.00 C ATOM 63 C PHE A 5 -3.780 10.727 0.479 1.00 0.00 C ATOM 64 O PHE A 5 -4.640 11.141 1.254 1.00 0.00 O ATOM 65 CB PHE A 5 -1.973 9.297 1.425 1.00 0.00 C ATOM 66 CG PHE A 5 -2.614 8.971 2.775 1.00 0.00 C ATOM 67 CD1 PHE A 5 -3.933 8.644 2.840 1.00 0.00 C ATOM 68 CD2 PHE A 5 -1.866 9.008 3.910 1.00 0.00 C ATOM 69 CE1 PHE A 5 -4.528 8.341 4.093 1.00 0.00 C ATOM 70 CE2 PHE A 5 -2.461 8.704 5.163 1.00 0.00 C ATOM 71 CZ PHE A 5 -3.780 8.378 5.228 1.00 0.00 C ATOM 0 H PHE A 5 -1.739 11.199 2.850 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.704 10.958 0.030 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.296 8.557 0.693 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.891 9.204 1.516 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.527 8.615 1.939 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.819 9.269 3.858 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.575 8.081 4.145 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.866 8.732 6.064 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.233 8.149 6.181 1.00 0.00 H new ATOM 81 N ASN A 6 -4.024 10.287 -0.747 1.00 0.00 N ATOM 82 CA ASN A 6 -5.375 10.260 -1.277 1.00 0.00 C ATOM 83 C ASN A 6 -5.516 9.082 -2.244 1.00 0.00 C ATOM 84 O ASN A 6 -6.395 8.238 -2.075 1.00 0.00 O ATOM 85 CB ASN A 6 -5.690 11.543 -2.048 1.00 0.00 C ATOM 86 CG ASN A 6 -6.044 12.684 -1.091 1.00 0.00 C ATOM 87 OD1 ASN A 6 -7.193 12.898 -0.738 1.00 0.00 O ATOM 88 ND2 ASN A 6 -4.998 13.401 -0.693 1.00 0.00 N ATOM 0 H ASN A 6 -3.308 9.946 -1.388 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.064 10.164 -0.438 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.831 11.827 -2.656 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.520 11.366 -2.732 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -5.130 14.185 -0.054 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -4.063 13.168 -1.027 1.00 0.00 H new ATOM 95 N ASP A 7 -4.638 9.063 -3.236 1.00 0.00 N ATOM 96 CA ASP A 7 -4.645 7.997 -4.222 1.00 0.00 C ATOM 97 C ASP A 7 -3.205 7.589 -4.538 1.00 0.00 C ATOM 98 O ASP A 7 -2.308 8.431 -4.557 1.00 0.00 O ATOM 99 CB ASP A 7 -5.303 8.456 -5.525 1.00 0.00 C ATOM 100 CG ASP A 7 -6.743 8.953 -5.382 1.00 0.00 C ATOM 101 OD1 ASP A 7 -7.645 8.031 -5.433 1.00 0.00 O ATOM 102 OD2 ASP A 7 -6.991 10.158 -5.231 1.00 0.00 O ATOM 0 H ASP A 7 -3.916 9.770 -3.378 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.208 7.160 -3.809 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.700 9.255 -5.957 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.289 7.627 -6.233 1.00 0.00 H new ATOM 107 N CYS A 8 -3.028 6.299 -4.777 1.00 0.00 N ATOM 108 CA CYS A 8 -1.706 5.764 -5.060 1.00 0.00 C ATOM 109 C CYS A 8 -1.708 5.212 -6.488 1.00 0.00 C ATOM 110 O CYS A 8 -2.620 4.482 -6.873 1.00 0.00 O ATOM 111 CB CYS A 8 -1.294 4.704 -4.039 1.00 0.00 C ATOM 112 SG CYS A 8 -2.304 3.178 -4.064 1.00 0.00 S ATOM 0 H CYS A 8 -3.778 5.607 -4.781 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.964 6.558 -4.979 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.252 4.436 -4.215 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.346 5.141 -3.042 1.00 0.00 H new ATOM 117 N PRO A 9 -0.691 5.547 -7.293 1.00 0.00 N ATOM 118 CA PRO A 9 -0.620 5.045 -8.668 1.00 0.00 C ATOM 119 C PRO A 9 -0.354 3.549 -8.722 1.00 0.00 C ATOM 120 O PRO A 9 -1.276 2.745 -8.595 1.00 0.00 O ATOM 121 CB PRO A 9 0.525 5.847 -9.288 1.00 0.00 C ATOM 122 CG PRO A 9 1.400 6.186 -8.115 1.00 0.00 C ATOM 123 CD PRO A 9 0.457 6.416 -6.970 1.00 0.00 C ATOM 0 HA PRO A 9 -1.561 5.171 -9.203 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.064 5.263 -10.034 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.160 6.744 -9.788 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.095 5.375 -7.895 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.999 7.074 -8.315 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.910 6.146 -6.016 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.161 7.462 -6.897 1.00 0.00 H new ATOM 131 N ASP A 10 0.913 3.212 -8.912 1.00 0.00 N ATOM 132 CA ASP A 10 1.317 1.818 -8.967 1.00 0.00 C ATOM 133 C ASP A 10 2.787 1.733 -9.384 1.00 0.00 C ATOM 134 O ASP A 10 3.156 0.890 -10.200 1.00 0.00 O ATOM 135 CB ASP A 10 0.489 1.044 -9.993 1.00 0.00 C ATOM 136 CG ASP A 10 0.309 1.745 -11.341 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.100 2.626 -11.713 1.00 0.00 O ATOM 138 OD2 ASP A 10 -0.706 1.350 -12.031 1.00 0.00 O ATOM 0 H ASP A 10 1.674 3.881 -9.030 1.00 0.00 H new ATOM 0 HA ASP A 10 1.163 1.384 -7.979 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.962 0.077 -10.164 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.496 0.847 -9.569 1.00 0.00 H new ATOM 143 N SER A 11 3.585 2.617 -8.805 1.00 0.00 N ATOM 144 CA SER A 11 5.014 2.622 -9.070 1.00 0.00 C ATOM 145 C SER A 11 5.649 1.336 -8.540 1.00 0.00 C ATOM 146 O SER A 11 5.067 0.653 -7.697 1.00 0.00 O ATOM 147 CB SER A 11 5.687 3.844 -8.442 1.00 0.00 C ATOM 148 OG SER A 11 5.045 5.059 -8.819 1.00 0.00 O ATOM 0 H SER A 11 3.270 3.335 -8.153 1.00 0.00 H new ATOM 0 HA SER A 11 5.161 2.675 -10.149 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.673 3.748 -7.356 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.733 3.878 -8.745 1.00 0.00 H new ATOM 0 HG SER A 11 5.503 5.816 -8.397 1.00 0.00 H new ATOM 154 N HIS A 12 6.834 1.042 -9.054 1.00 0.00 N ATOM 155 CA HIS A 12 7.569 -0.134 -8.619 1.00 0.00 C ATOM 156 C HIS A 12 8.049 0.065 -7.180 1.00 0.00 C ATOM 157 O HIS A 12 9.168 0.522 -6.953 1.00 0.00 O ATOM 158 CB HIS A 12 8.710 -0.450 -9.587 1.00 0.00 C ATOM 159 CG HIS A 12 8.263 -0.677 -11.011 1.00 0.00 C ATOM 160 ND1 HIS A 12 6.942 -0.561 -11.409 1.00 0.00 N ATOM 161 CD2 HIS A 12 8.973 -1.011 -12.127 1.00 0.00 C ATOM 162 CE1 HIS A 12 6.873 -0.818 -12.707 1.00 0.00 C ATOM 163 NE2 HIS A 12 8.132 -1.097 -13.150 1.00 0.00 N ATOM 0 H HIS A 12 7.304 1.598 -9.768 1.00 0.00 H new ATOM 0 HA HIS A 12 6.911 -1.003 -8.629 1.00 0.00 H new ATOM 0 HB2 HIS A 12 9.426 0.371 -9.569 1.00 0.00 H new ATOM 0 HB3 HIS A 12 9.235 -1.338 -9.236 1.00 0.00 H new ATOM 0 HD2 HIS A 12 10.039 -1.177 -12.171 1.00 0.00 H new ATOM 0 HE1 HIS A 12 5.976 -0.808 -13.309 1.00 0.00 H new ATOM 0 HE2 HIS A 12 8.386 -1.333 -14.109 1.00 0.00 H new ATOM 171 N THR A 13 7.180 -0.290 -6.245 1.00 0.00 N ATOM 172 CA THR A 13 7.478 -0.098 -4.835 1.00 0.00 C ATOM 173 C THR A 13 7.017 -1.311 -4.024 1.00 0.00 C ATOM 174 O THR A 13 6.829 -1.216 -2.812 1.00 0.00 O ATOM 175 CB THR A 13 6.829 1.214 -4.389 1.00 0.00 C ATOM 176 OG1 THR A 13 7.142 1.301 -3.001 1.00 0.00 O ATOM 177 CG2 THR A 13 5.301 1.152 -4.422 1.00 0.00 C ATOM 0 H THR A 13 6.270 -0.709 -6.436 1.00 0.00 H new ATOM 0 HA THR A 13 8.552 -0.020 -4.664 1.00 0.00 H new ATOM 0 HB THR A 13 7.174 2.026 -5.030 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.803 0.506 -2.539 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.891 2.108 -4.096 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.967 0.941 -5.438 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.954 0.363 -3.755 1.00 0.00 H new ATOM 185 N GLN A 14 6.848 -2.422 -4.726 1.00 0.00 N ATOM 186 CA GLN A 14 6.307 -3.621 -4.108 1.00 0.00 C ATOM 187 C GLN A 14 4.780 -3.545 -4.048 1.00 0.00 C ATOM 188 O GLN A 14 4.095 -4.535 -4.300 1.00 0.00 O ATOM 189 CB GLN A 14 6.902 -3.837 -2.715 1.00 0.00 C ATOM 190 CG GLN A 14 8.423 -3.678 -2.737 1.00 0.00 C ATOM 191 CD GLN A 14 9.074 -4.483 -1.611 1.00 0.00 C ATOM 192 OE1 GLN A 14 9.405 -3.967 -0.556 1.00 0.00 O ATOM 193 NE2 GLN A 14 9.241 -5.772 -1.894 1.00 0.00 N ATOM 0 H GLN A 14 7.076 -2.517 -5.716 1.00 0.00 H new ATOM 0 HA GLN A 14 6.584 -4.479 -4.721 1.00 0.00 H new ATOM 0 HB2 GLN A 14 6.468 -3.122 -2.016 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.642 -4.833 -2.355 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.813 -4.010 -3.699 1.00 0.00 H new ATOM 0 HG3 GLN A 14 8.684 -2.625 -2.634 1.00 0.00 H new ATOM 0 HE21 GLN A 14 8.941 -6.139 -2.797 1.00 0.00 H new ATOM 0 HE22 GLN A 14 9.669 -6.394 -1.208 1.00 0.00 H new ATOM 202 N PHE A 15 4.292 -2.361 -3.710 1.00 0.00 N ATOM 203 CA PHE A 15 2.861 -2.105 -3.738 1.00 0.00 C ATOM 204 C PHE A 15 2.092 -3.222 -3.029 1.00 0.00 C ATOM 205 O PHE A 15 2.676 -4.006 -2.282 1.00 0.00 O ATOM 206 CB PHE A 15 2.443 -2.067 -5.208 1.00 0.00 C ATOM 207 CG PHE A 15 1.360 -1.031 -5.520 1.00 0.00 C ATOM 208 CD1 PHE A 15 1.564 0.278 -5.216 1.00 0.00 C ATOM 209 CD2 PHE A 15 0.194 -1.420 -6.101 1.00 0.00 C ATOM 210 CE1 PHE A 15 0.561 1.239 -5.505 1.00 0.00 C ATOM 211 CE2 PHE A 15 -0.810 -0.459 -6.390 1.00 0.00 C ATOM 212 CZ PHE A 15 -0.606 0.851 -6.087 1.00 0.00 C ATOM 0 H PHE A 15 4.861 -1.568 -3.415 1.00 0.00 H new ATOM 0 HA PHE A 15 2.639 -1.167 -3.228 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.320 -1.856 -5.819 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.082 -3.054 -5.498 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.490 0.587 -4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 15 0.032 -2.460 -6.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.724 2.279 -5.263 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -1.736 -0.768 -6.851 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.369 1.582 -6.308 1.00 0.00 H new ATOM 222 N CYS A 16 0.793 -3.258 -3.288 1.00 0.00 N ATOM 223 CA CYS A 16 -0.066 -4.256 -2.673 1.00 0.00 C ATOM 224 C CYS A 16 -1.186 -4.597 -3.656 1.00 0.00 C ATOM 225 O CYS A 16 -1.650 -3.734 -4.400 1.00 0.00 O ATOM 226 CB CYS A 16 -0.612 -3.778 -1.326 1.00 0.00 C ATOM 227 SG CYS A 16 -0.138 -2.072 -0.866 1.00 0.00 S ATOM 0 H CYS A 16 0.314 -2.612 -3.916 1.00 0.00 H new ATOM 0 HA CYS A 16 0.511 -5.155 -2.458 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.700 -3.844 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.266 -4.458 -0.548 1.00 0.00 H new ATOM 232 N PHE A 17 -1.591 -5.858 -3.629 1.00 0.00 N ATOM 233 CA PHE A 17 -2.663 -6.320 -4.494 1.00 0.00 C ATOM 234 C PHE A 17 -4.015 -6.239 -3.781 1.00 0.00 C ATOM 235 O PHE A 17 -4.999 -5.781 -4.360 1.00 0.00 O ATOM 236 CB PHE A 17 -2.366 -7.781 -4.834 1.00 0.00 C ATOM 237 CG PHE A 17 -1.469 -7.965 -6.059 1.00 0.00 C ATOM 238 CD1 PHE A 17 -0.247 -7.370 -6.102 1.00 0.00 C ATOM 239 CD2 PHE A 17 -1.894 -8.723 -7.105 1.00 0.00 C ATOM 240 CE1 PHE A 17 0.586 -7.541 -7.240 1.00 0.00 C ATOM 241 CE2 PHE A 17 -1.061 -8.893 -8.243 1.00 0.00 C ATOM 242 CZ PHE A 17 0.161 -8.299 -8.286 1.00 0.00 C ATOM 0 H PHE A 17 -1.195 -6.575 -3.021 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.715 -5.698 -5.387 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.891 -8.254 -3.974 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.308 -8.302 -5.005 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.090 -6.768 -5.271 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -2.865 -9.196 -7.071 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.557 -7.069 -7.274 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.399 -9.494 -9.074 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.794 -8.429 -9.151 1.00 0.00 H new ATOM 252 N HIS A 18 -4.020 -6.692 -2.536 1.00 0.00 N ATOM 253 CA HIS A 18 -5.232 -6.665 -1.735 1.00 0.00 C ATOM 254 C HIS A 18 -4.913 -6.126 -0.339 1.00 0.00 C ATOM 255 O HIS A 18 -5.061 -6.837 0.654 1.00 0.00 O ATOM 256 CB HIS A 18 -5.891 -8.045 -1.700 1.00 0.00 C ATOM 257 CG HIS A 18 -7.355 -8.018 -1.331 1.00 0.00 C ATOM 258 ND1 HIS A 18 -8.298 -8.824 -1.946 1.00 0.00 N ATOM 259 CD2 HIS A 18 -8.027 -7.275 -0.405 1.00 0.00 C ATOM 260 CE1 HIS A 18 -9.481 -8.568 -1.406 1.00 0.00 C ATOM 261 NE2 HIS A 18 -9.311 -7.609 -0.452 1.00 0.00 N ATOM 0 H HIS A 18 -3.204 -7.080 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.957 -5.991 -2.190 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -5.782 -8.513 -2.678 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -5.358 -8.673 -0.985 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.589 -6.540 0.254 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.416 -9.037 -1.675 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -10.049 -7.213 0.130 1.00 0.00 H new ATOM 269 N GLY A 19 -4.481 -4.874 -0.308 1.00 0.00 N ATOM 270 CA GLY A 19 -4.196 -4.211 0.954 1.00 0.00 C ATOM 271 C GLY A 19 -4.548 -2.725 0.884 1.00 0.00 C ATOM 272 O GLY A 19 -5.062 -2.252 -0.128 1.00 0.00 O ATOM 0 H GLY A 19 -4.321 -4.301 -1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.764 -4.685 1.754 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.140 -4.327 1.200 1.00 0.00 H new ATOM 276 N THR A 20 -4.258 -2.029 1.974 1.00 0.00 N ATOM 277 CA THR A 20 -4.525 -0.602 2.044 1.00 0.00 C ATOM 278 C THR A 20 -3.362 0.189 1.445 1.00 0.00 C ATOM 279 O THR A 20 -2.315 0.332 2.074 1.00 0.00 O ATOM 280 CB THR A 20 -4.814 -0.248 3.505 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.911 -1.511 4.156 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.197 0.377 3.694 1.00 0.00 C ATOM 0 H THR A 20 -3.841 -2.427 2.816 1.00 0.00 H new ATOM 0 HA THR A 20 -5.398 -0.333 1.450 1.00 0.00 H new ATOM 0 HB THR A 20 -4.052 0.442 3.868 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.096 -1.375 5.109 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.351 0.609 4.748 1.00 0.00 H new ATOM 0 HG22 THR A 20 -6.266 1.293 3.107 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.962 -0.325 3.362 1.00 0.00 H new ATOM 290 N CYS A 21 -3.584 0.683 0.236 1.00 0.00 N ATOM 291 CA CYS A 21 -2.554 1.422 -0.472 1.00 0.00 C ATOM 292 C CYS A 21 -2.797 2.917 -0.250 1.00 0.00 C ATOM 293 O CYS A 21 -3.941 3.365 -0.219 1.00 0.00 O ATOM 294 CB CYS A 21 -2.521 1.065 -1.959 1.00 0.00 C ATOM 295 SG CYS A 21 -1.197 1.888 -2.917 1.00 0.00 S ATOM 0 H CYS A 21 -4.463 0.586 -0.271 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.574 1.151 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.403 -0.014 -2.057 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.483 1.322 -2.401 1.00 0.00 H new ATOM 300 N ARG A 22 -1.701 3.647 -0.100 1.00 0.00 N ATOM 301 CA ARG A 22 -1.779 5.083 0.099 1.00 0.00 C ATOM 302 C ARG A 22 -0.429 5.736 -0.205 1.00 0.00 C ATOM 303 O ARG A 22 0.605 5.289 0.289 1.00 0.00 O ATOM 304 CB ARG A 22 -2.189 5.419 1.535 1.00 0.00 C ATOM 305 CG ARG A 22 -1.418 4.561 2.539 1.00 0.00 C ATOM 306 CD ARG A 22 -1.869 4.855 3.971 1.00 0.00 C ATOM 307 NE ARG A 22 -0.905 4.277 4.934 1.00 0.00 N ATOM 308 CZ ARG A 22 -0.950 4.485 6.267 1.00 0.00 C ATOM 309 NH1 ARG A 22 -1.910 5.243 6.765 1.00 0.00 N ATOM 310 NH2 ARG A 22 -0.027 3.928 7.080 1.00 0.00 N ATOM 0 H ARG A 22 -0.754 3.269 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.535 5.471 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.001 6.474 1.733 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -3.260 5.257 1.659 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.572 3.506 2.315 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.350 4.754 2.443 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.946 5.932 4.123 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.861 4.437 4.142 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.160 3.684 4.567 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.603 5.661 6.145 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.958 5.410 7.770 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.712 3.345 6.688 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.069 4.091 8.086 1.00 0.00 H new ATOM 320 N PHE A 23 -0.484 6.783 -1.015 1.00 0.00 N ATOM 321 CA PHE A 23 0.721 7.509 -1.381 1.00 0.00 C ATOM 322 C PHE A 23 0.800 8.847 -0.642 1.00 0.00 C ATOM 323 O PHE A 23 0.022 9.759 -0.915 1.00 0.00 O ATOM 324 CB PHE A 23 0.642 7.775 -2.885 1.00 0.00 C ATOM 325 CG PHE A 23 1.826 8.573 -3.438 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.937 7.925 -3.878 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.766 9.931 -3.489 1.00 0.00 C ATOM 328 CE1 PHE A 23 4.034 8.665 -4.391 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.863 10.672 -4.001 1.00 0.00 C ATOM 330 CZ PHE A 23 3.975 10.024 -4.442 1.00 0.00 C ATOM 0 H PHE A 23 -1.343 7.146 -1.428 1.00 0.00 H new ATOM 0 HA PHE A 23 1.603 6.925 -1.116 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.583 6.822 -3.410 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.280 8.315 -3.100 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.985 6.847 -3.837 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.883 10.446 -3.140 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.916 8.150 -4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.815 11.750 -4.040 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.810 10.587 -4.832 1.00 0.00 H new ATOM 340 N LEU A 24 1.749 8.921 0.281 1.00 0.00 N ATOM 341 CA LEU A 24 1.925 10.123 1.078 1.00 0.00 C ATOM 342 C LEU A 24 2.360 11.274 0.169 1.00 0.00 C ATOM 343 O LEU A 24 3.491 11.296 -0.311 1.00 0.00 O ATOM 344 CB LEU A 24 2.886 9.860 2.239 1.00 0.00 C ATOM 345 CG LEU A 24 2.259 9.286 3.512 1.00 0.00 C ATOM 346 CD1 LEU A 24 3.274 8.452 4.295 1.00 0.00 C ATOM 347 CD2 LEU A 24 1.646 10.395 4.369 1.00 0.00 C ATOM 0 H LEU A 24 2.403 8.168 0.494 1.00 0.00 H new ATOM 0 HA LEU A 24 0.981 10.418 1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.659 9.172 1.896 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.383 10.796 2.493 1.00 0.00 H new ATOM 0 HG LEU A 24 1.448 8.618 3.222 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.803 8.056 5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.623 7.626 3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.121 9.078 4.575 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.207 9.960 5.267 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.421 11.107 4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.872 10.909 3.799 1.00 0.00 H new ATOM 359 N VAL A 25 1.437 12.202 -0.039 1.00 0.00 N ATOM 360 CA VAL A 25 1.705 13.344 -0.896 1.00 0.00 C ATOM 361 C VAL A 25 2.609 14.332 -0.156 1.00 0.00 C ATOM 362 O VAL A 25 3.364 15.075 -0.780 1.00 0.00 O ATOM 363 CB VAL A 25 0.389 13.970 -1.361 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.638 15.285 -2.102 1.00 0.00 C ATOM 365 CG2 VAL A 25 -0.407 12.993 -2.229 1.00 0.00 C ATOM 0 H VAL A 25 0.503 12.186 0.371 1.00 0.00 H new ATOM 0 HA VAL A 25 2.235 13.030 -1.795 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.207 14.193 -0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.314 15.709 -2.421 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.143 15.987 -1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.263 15.098 -2.975 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.338 13.463 -2.546 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.181 12.724 -3.107 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.632 12.095 -1.654 1.00 0.00 H new ATOM 375 N GLN A 26 2.501 14.308 1.165 1.00 0.00 N ATOM 376 CA GLN A 26 3.271 15.218 1.994 1.00 0.00 C ATOM 377 C GLN A 26 4.758 14.860 1.936 1.00 0.00 C ATOM 378 O GLN A 26 5.614 15.709 2.176 1.00 0.00 O ATOM 379 CB GLN A 26 2.762 15.208 3.438 1.00 0.00 C ATOM 380 CG GLN A 26 2.707 13.783 3.990 1.00 0.00 C ATOM 381 CD GLN A 26 2.919 13.774 5.505 1.00 0.00 C ATOM 382 OE1 GLN A 26 1.990 13.671 6.289 1.00 0.00 O ATOM 383 NE2 GLN A 26 4.192 13.888 5.873 1.00 0.00 N ATOM 0 H GLN A 26 1.892 13.673 1.681 1.00 0.00 H new ATOM 0 HA GLN A 26 3.144 16.228 1.605 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.415 15.818 4.062 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.770 15.657 3.481 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.743 13.334 3.751 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.471 13.173 3.509 1.00 0.00 H new ATOM 0 HE21 GLN A 26 4.922 13.971 5.165 1.00 0.00 H new ATOM 0 HE22 GLN A 26 4.438 13.893 6.863 1.00 0.00 H new ATOM 392 N GLU A 27 5.018 13.601 1.617 1.00 0.00 N ATOM 393 CA GLU A 27 6.387 13.122 1.515 1.00 0.00 C ATOM 394 C GLU A 27 6.640 12.529 0.127 1.00 0.00 C ATOM 395 O GLU A 27 7.678 11.914 -0.108 1.00 0.00 O ATOM 396 CB GLU A 27 6.692 12.100 2.612 1.00 0.00 C ATOM 397 CG GLU A 27 8.183 12.093 2.953 1.00 0.00 C ATOM 398 CD GLU A 27 8.587 13.379 3.676 1.00 0.00 C ATOM 399 OE1 GLU A 27 7.984 13.587 4.797 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.436 14.131 3.175 1.00 0.00 O ATOM 0 H GLU A 27 4.305 12.898 1.426 1.00 0.00 H new ATOM 0 HA GLU A 27 7.060 13.968 1.655 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.112 12.335 3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 27 6.385 11.107 2.285 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.412 11.232 3.581 1.00 0.00 H new ATOM 0 HG3 GLU A 27 8.768 11.986 2.039 1.00 0.00 H new ATOM 407 N ASP A 28 5.673 12.738 -0.755 1.00 0.00 N ATOM 408 CA ASP A 28 5.786 12.243 -2.117 1.00 0.00 C ATOM 409 C ASP A 28 6.518 10.900 -2.110 1.00 0.00 C ATOM 410 O ASP A 28 7.652 10.805 -2.577 1.00 0.00 O ATOM 411 CB ASP A 28 6.584 13.213 -2.990 1.00 0.00 C ATOM 412 CG ASP A 28 7.883 13.726 -2.366 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.870 14.629 -1.516 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.957 13.151 -2.792 1.00 0.00 O ATOM 0 H ASP A 28 4.810 13.242 -0.554 1.00 0.00 H new ATOM 0 HA ASP A 28 4.779 12.138 -2.522 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.822 12.719 -3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.951 14.068 -3.229 1.00 0.00 H new ATOM 419 N LYS A 29 5.840 9.896 -1.574 1.00 0.00 N ATOM 420 CA LYS A 29 6.407 8.559 -1.514 1.00 0.00 C ATOM 421 C LYS A 29 5.285 7.545 -1.283 1.00 0.00 C ATOM 422 O LYS A 29 4.350 7.809 -0.529 1.00 0.00 O ATOM 423 CB LYS A 29 7.519 8.495 -0.465 1.00 0.00 C ATOM 424 CG LYS A 29 6.994 8.892 0.916 1.00 0.00 C ATOM 425 CD LYS A 29 6.718 7.656 1.774 1.00 0.00 C ATOM 426 CE LYS A 29 7.995 7.176 2.468 1.00 0.00 C ATOM 427 NZ LYS A 29 7.724 5.956 3.262 1.00 0.00 N ATOM 0 H LYS A 29 4.904 9.981 -1.178 1.00 0.00 H new ATOM 0 HA LYS A 29 6.880 8.302 -2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.929 7.486 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.334 9.159 -0.753 1.00 0.00 H new ATOM 0 HG2 LYS A 29 7.722 9.531 1.416 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.080 9.475 0.807 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.959 7.889 2.521 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.316 6.858 1.150 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.765 6.970 1.725 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.381 7.962 3.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 8.600 5.643 3.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.005 6.164 3.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.377 5.203 2.634 1.00 0.00 H new ATOM 440 N PRO A 30 5.357 6.371 -1.926 1.00 0.00 N ATOM 441 CA PRO A 30 4.341 5.336 -1.721 1.00 0.00 C ATOM 442 C PRO A 30 4.402 4.735 -0.325 1.00 0.00 C ATOM 443 O PRO A 30 5.467 4.689 0.287 1.00 0.00 O ATOM 444 CB PRO A 30 4.658 4.298 -2.799 1.00 0.00 C ATOM 445 CG PRO A 30 6.133 4.466 -3.033 1.00 0.00 C ATOM 446 CD PRO A 30 6.392 5.938 -2.883 1.00 0.00 C ATOM 0 HA PRO A 30 3.328 5.731 -1.800 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.418 3.288 -2.466 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.085 4.478 -3.709 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.714 3.889 -2.313 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.416 4.116 -4.026 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.396 6.133 -2.505 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.303 6.461 -3.835 1.00 0.00 H new ATOM 454 N ALA A 31 3.246 4.287 0.142 1.00 0.00 N ATOM 455 CA ALA A 31 3.170 3.614 1.428 1.00 0.00 C ATOM 456 C ALA A 31 2.104 2.520 1.363 1.00 0.00 C ATOM 457 O ALA A 31 0.916 2.813 1.238 1.00 0.00 O ATOM 458 CB ALA A 31 2.886 4.641 2.526 1.00 0.00 C ATOM 0 H ALA A 31 2.355 4.377 -0.346 1.00 0.00 H new ATOM 0 HA ALA A 31 4.119 3.135 1.668 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.829 4.136 3.490 1.00 0.00 H new ATOM 0 HB2 ALA A 31 3.687 5.379 2.550 1.00 0.00 H new ATOM 0 HB3 ALA A 31 1.939 5.140 2.321 1.00 0.00 H new ATOM 464 N CYS A 32 2.565 1.281 1.453 1.00 0.00 N ATOM 465 CA CYS A 32 1.678 0.140 1.306 1.00 0.00 C ATOM 466 C CYS A 32 1.364 -0.406 2.700 1.00 0.00 C ATOM 467 O CYS A 32 2.224 -0.406 3.579 1.00 0.00 O ATOM 468 CB CYS A 32 2.282 -0.932 0.397 1.00 0.00 C ATOM 469 SG CYS A 32 1.414 -2.543 0.428 1.00 0.00 S ATOM 0 H CYS A 32 3.542 1.043 1.626 1.00 0.00 H new ATOM 0 HA CYS A 32 0.753 0.455 0.823 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.289 -0.558 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.321 -1.090 0.686 1.00 0.00 H new ATOM 474 N VAL A 33 0.129 -0.858 2.859 1.00 0.00 N ATOM 475 CA VAL A 33 -0.283 -1.492 4.100 1.00 0.00 C ATOM 476 C VAL A 33 -1.054 -2.774 3.782 1.00 0.00 C ATOM 477 O VAL A 33 -1.830 -2.815 2.828 1.00 0.00 O ATOM 478 CB VAL A 33 -1.087 -0.505 4.951 1.00 0.00 C ATOM 479 CG1 VAL A 33 -1.302 -1.049 6.364 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.408 0.865 4.988 1.00 0.00 C ATOM 0 H VAL A 33 -0.600 -0.798 2.149 1.00 0.00 H new ATOM 0 HA VAL A 33 0.588 -1.775 4.691 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.066 -0.381 4.487 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -1.876 -0.329 6.948 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.848 -1.991 6.312 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -0.336 -1.215 6.841 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -0.999 1.548 5.599 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.589 0.765 5.417 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.330 1.260 3.975 1.00 0.00 H new ATOM 490 N CYS A 34 -0.815 -3.789 4.599 1.00 0.00 N ATOM 491 CA CYS A 34 -1.412 -5.093 4.368 1.00 0.00 C ATOM 492 C CYS A 34 -2.720 -5.170 5.158 1.00 0.00 C ATOM 493 O CYS A 34 -2.904 -4.442 6.132 1.00 0.00 O ATOM 494 CB CYS A 34 -0.454 -6.228 4.738 1.00 0.00 C ATOM 495 SG CYS A 34 -0.876 -7.855 4.015 1.00 0.00 S ATOM 0 H CYS A 34 -0.216 -3.734 5.422 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.623 -5.216 3.306 1.00 0.00 H new ATOM 0 HB2 CYS A 34 0.552 -5.954 4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.429 -6.324 5.823 1.00 0.00 H new ATOM 500 N HIS A 35 -3.594 -6.058 4.708 1.00 0.00 N ATOM 501 CA HIS A 35 -4.876 -6.245 5.366 1.00 0.00 C ATOM 502 C HIS A 35 -4.724 -7.252 6.508 1.00 0.00 C ATOM 503 O HIS A 35 -3.716 -7.952 6.595 1.00 0.00 O ATOM 504 CB HIS A 35 -5.950 -6.653 4.356 1.00 0.00 C ATOM 505 CG HIS A 35 -6.635 -5.488 3.683 1.00 0.00 C ATOM 506 ND1 HIS A 35 -6.099 -4.212 3.666 1.00 0.00 N ATOM 507 CD2 HIS A 35 -7.816 -5.417 3.005 1.00 0.00 C ATOM 508 CE1 HIS A 35 -6.929 -3.418 3.005 1.00 0.00 C ATOM 509 NE2 HIS A 35 -7.992 -4.167 2.596 1.00 0.00 N ATOM 0 H HIS A 35 -3.440 -6.656 3.896 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.207 -5.302 5.800 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.495 -7.284 3.592 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.701 -7.258 4.864 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -8.494 -6.239 2.830 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.788 -2.363 2.822 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.791 -3.823 2.063 1.00 0.00 H new ATOM 517 N SER A 36 -5.741 -7.294 7.358 1.00 0.00 N ATOM 518 CA SER A 36 -5.720 -8.183 8.506 1.00 0.00 C ATOM 519 C SER A 36 -6.013 -9.618 8.062 1.00 0.00 C ATOM 520 O SER A 36 -6.884 -9.847 7.224 1.00 0.00 O ATOM 521 CB SER A 36 -6.731 -7.738 9.565 1.00 0.00 C ATOM 522 OG SER A 36 -6.430 -6.444 10.080 1.00 0.00 O ATOM 0 H SER A 36 -6.584 -6.726 7.274 1.00 0.00 H new ATOM 0 HA SER A 36 -4.726 -8.143 8.952 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.731 -7.732 9.132 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.742 -8.460 10.382 1.00 0.00 H new ATOM 0 HG SER A 36 -7.099 -6.195 10.752 1.00 0.00 H new ATOM 528 N GLY A 37 -5.269 -10.546 8.644 1.00 0.00 N ATOM 529 CA GLY A 37 -5.465 -11.956 8.348 1.00 0.00 C ATOM 530 C GLY A 37 -5.153 -12.257 6.881 1.00 0.00 C ATOM 531 O GLY A 37 -5.972 -12.845 6.177 1.00 0.00 O ATOM 0 H GLY A 37 -4.530 -10.350 9.319 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.824 -12.559 8.991 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.494 -12.238 8.570 1.00 0.00 H new ATOM 535 N TYR A 38 -3.967 -11.839 6.463 1.00 0.00 N ATOM 536 CA TYR A 38 -3.544 -12.041 5.088 1.00 0.00 C ATOM 537 C TYR A 38 -2.062 -12.413 5.019 1.00 0.00 C ATOM 538 O TYR A 38 -1.394 -12.509 6.047 1.00 0.00 O ATOM 539 CB TYR A 38 -3.754 -10.699 4.382 1.00 0.00 C ATOM 540 CG TYR A 38 -4.679 -10.775 3.166 1.00 0.00 C ATOM 541 CD1 TYR A 38 -6.040 -10.927 3.342 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.154 -10.691 1.893 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.910 -10.998 2.198 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.024 -10.761 0.748 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.359 -10.911 0.957 1.00 0.00 C ATOM 546 OH TYR A 38 -7.182 -10.978 -0.125 1.00 0.00 O ATOM 0 H TYR A 38 -3.286 -11.361 7.053 1.00 0.00 H new ATOM 0 HA TYR A 38 -4.110 -12.850 4.627 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.166 -9.985 5.095 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.786 -10.311 4.066 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.452 -10.993 4.338 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.089 -10.573 1.755 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.976 -11.118 2.322 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.625 -10.696 -0.254 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.651 -10.901 -0.945 1.00 0.00 H new ATOM 556 N VAL A 39 -1.591 -12.614 3.796 1.00 0.00 N ATOM 557 CA VAL A 39 -0.187 -12.914 3.575 1.00 0.00 C ATOM 558 C VAL A 39 0.593 -11.606 3.431 1.00 0.00 C ATOM 559 O VAL A 39 0.002 -10.545 3.240 1.00 0.00 O ATOM 560 CB VAL A 39 -0.034 -13.839 2.365 1.00 0.00 C ATOM 561 CG1 VAL A 39 -0.972 -15.044 2.475 1.00 0.00 C ATOM 562 CG2 VAL A 39 -0.270 -13.077 1.060 1.00 0.00 C ATOM 0 H VAL A 39 -2.157 -12.575 2.949 1.00 0.00 H new ATOM 0 HA VAL A 39 0.229 -13.448 4.430 1.00 0.00 H new ATOM 0 HB VAL A 39 0.990 -14.212 2.354 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -0.844 -15.686 1.603 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.736 -15.607 3.378 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.005 -14.698 2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.155 -13.757 0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.278 -12.663 1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.455 -12.268 0.975 1.00 0.00 H new ATOM 572 N GLY A 40 1.909 -11.727 3.525 1.00 0.00 N ATOM 573 CA GLY A 40 2.776 -10.565 3.426 1.00 0.00 C ATOM 574 C GLY A 40 3.145 -10.278 1.969 1.00 0.00 C ATOM 575 O GLY A 40 2.355 -10.538 1.062 1.00 0.00 O ATOM 0 H GLY A 40 2.396 -12.612 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.277 -9.697 3.856 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.682 -10.732 4.008 1.00 0.00 H new ATOM 579 N ALA A 41 4.345 -9.747 1.790 1.00 0.00 N ATOM 580 CA ALA A 41 4.831 -9.428 0.458 1.00 0.00 C ATOM 581 C ALA A 41 3.904 -8.394 -0.185 1.00 0.00 C ATOM 582 O ALA A 41 4.055 -7.194 0.043 1.00 0.00 O ATOM 583 CB ALA A 41 4.933 -10.711 -0.369 1.00 0.00 C ATOM 0 H ALA A 41 4.996 -9.529 2.545 1.00 0.00 H new ATOM 0 HA ALA A 41 5.828 -8.991 0.509 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.297 -10.472 -1.368 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.625 -11.401 0.114 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.950 -11.175 -0.443 1.00 0.00 H new ATOM 589 N ARG A 42 2.967 -8.896 -0.975 1.00 0.00 N ATOM 590 CA ARG A 42 2.074 -8.027 -1.722 1.00 0.00 C ATOM 591 C ARG A 42 0.665 -8.075 -1.127 1.00 0.00 C ATOM 592 O ARG A 42 -0.109 -7.133 -1.279 1.00 0.00 O ATOM 593 CB ARG A 42 2.012 -8.436 -3.195 1.00 0.00 C ATOM 594 CG ARG A 42 2.860 -7.502 -4.060 1.00 0.00 C ATOM 595 CD ARG A 42 4.352 -7.789 -3.876 1.00 0.00 C ATOM 596 NE ARG A 42 4.668 -9.152 -4.355 1.00 0.00 N ATOM 597 CZ ARG A 42 4.801 -9.485 -5.656 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.668 -8.545 -6.574 1.00 0.00 N ATOM 599 NH2 ARG A 42 5.066 -10.759 -6.014 1.00 0.00 N ATOM 0 H ARG A 42 2.807 -9.894 -1.114 1.00 0.00 H new ATOM 0 HA ARG A 42 2.466 -7.012 -1.654 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.365 -9.461 -3.307 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.978 -8.416 -3.538 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.589 -7.625 -5.109 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.650 -6.465 -3.796 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.942 -7.056 -4.425 1.00 0.00 H new ATOM 0 HD3 ARG A 42 4.622 -7.692 -2.824 1.00 0.00 H new ATOM 0 HE ARG A 42 4.793 -9.886 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.468 -7.584 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.765 -8.779 -7.562 1.00 0.00 H new ATOM 0 HH21 ARG A 42 5.167 -11.479 -5.299 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.165 -11.002 -7.000 1.00 0.00 H new ATOM 609 N CYS A 43 0.378 -9.183 -0.459 1.00 0.00 N ATOM 610 CA CYS A 43 -0.923 -9.366 0.163 1.00 0.00 C ATOM 611 C CYS A 43 -1.951 -9.622 -0.940 1.00 0.00 C ATOM 612 O CYS A 43 -2.958 -8.921 -1.031 1.00 0.00 O ATOM 613 CB CYS A 43 -1.306 -8.167 1.034 1.00 0.00 C ATOM 614 SG CYS A 43 0.008 -7.590 2.168 1.00 0.00 S ATOM 0 H CYS A 43 1.024 -9.963 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.891 -10.224 0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.594 -7.341 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.185 -8.430 1.623 1.00 0.00 H new ATOM 619 N GLU A 44 -1.663 -10.628 -1.752 1.00 0.00 N ATOM 620 CA GLU A 44 -2.558 -10.997 -2.836 1.00 0.00 C ATOM 621 C GLU A 44 -3.402 -12.209 -2.439 1.00 0.00 C ATOM 622 O GLU A 44 -4.415 -12.499 -3.074 1.00 0.00 O ATOM 623 CB GLU A 44 -1.777 -11.269 -4.123 1.00 0.00 C ATOM 624 CG GLU A 44 -0.801 -12.433 -3.935 1.00 0.00 C ATOM 625 CD GLU A 44 0.625 -11.924 -3.716 1.00 0.00 C ATOM 626 OE1 GLU A 44 1.017 -11.652 -2.572 1.00 0.00 O ATOM 627 OE2 GLU A 44 1.336 -11.816 -4.787 1.00 0.00 O ATOM 0 H GLU A 44 -0.821 -11.200 -1.681 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.229 -10.160 -3.028 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -2.470 -11.498 -4.932 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.229 -10.374 -4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.110 -13.037 -3.082 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.829 -13.081 -4.811 1.00 0.00 H new ATOM 634 N HIS A 45 -2.954 -12.884 -1.391 1.00 0.00 N ATOM 635 CA HIS A 45 -3.649 -14.066 -0.909 1.00 0.00 C ATOM 636 C HIS A 45 -3.950 -13.913 0.582 1.00 0.00 C ATOM 637 O HIS A 45 -3.353 -13.075 1.257 1.00 0.00 O ATOM 638 CB HIS A 45 -2.851 -15.332 -1.225 1.00 0.00 C ATOM 639 CG HIS A 45 -3.690 -16.472 -1.751 1.00 0.00 C ATOM 640 ND1 HIS A 45 -4.172 -16.514 -3.047 1.00 0.00 N ATOM 641 CD2 HIS A 45 -4.126 -17.612 -1.141 1.00 0.00 C ATOM 642 CE1 HIS A 45 -4.867 -17.632 -3.200 1.00 0.00 C ATOM 643 NE2 HIS A 45 -4.838 -18.311 -2.017 1.00 0.00 N ATOM 0 H HIS A 45 -2.118 -12.635 -0.862 1.00 0.00 H new ATOM 0 HA HIS A 45 -4.602 -14.168 -1.428 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.083 -15.091 -1.960 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.337 -15.660 -0.322 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.926 -17.897 -0.119 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -5.368 -17.950 -4.102 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -5.289 -19.208 -1.835 1.00 0.00 H new ATOM 651 N ALA A 46 -4.876 -14.735 1.055 1.00 0.00 N ATOM 652 CA ALA A 46 -5.288 -14.677 2.446 1.00 0.00 C ATOM 653 C ALA A 46 -4.904 -15.982 3.143 1.00 0.00 C ATOM 654 O ALA A 46 -5.443 -17.042 2.827 1.00 0.00 O ATOM 655 CB ALA A 46 -6.791 -14.396 2.522 1.00 0.00 C ATOM 0 H ALA A 46 -5.352 -15.445 0.499 1.00 0.00 H new ATOM 0 HA ALA A 46 -4.777 -13.865 2.963 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -7.101 -14.352 3.566 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -7.008 -13.443 2.039 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.336 -15.192 2.015 1.00 0.00 H new ATOM 661 N ASP A 47 -3.974 -15.864 4.080 1.00 0.00 N ATOM 662 CA ASP A 47 -3.516 -17.022 4.830 1.00 0.00 C ATOM 663 C ASP A 47 -4.687 -17.606 5.622 1.00 0.00 C ATOM 664 O ASP A 47 -5.672 -16.917 5.882 1.00 0.00 O ATOM 665 CB ASP A 47 -2.420 -16.635 5.825 1.00 0.00 C ATOM 666 CG ASP A 47 -2.916 -15.962 7.105 1.00 0.00 C ATOM 667 OD1 ASP A 47 -3.254 -14.724 6.976 1.00 0.00 O ATOM 668 OD2 ASP A 47 -2.977 -16.589 8.174 1.00 0.00 O ATOM 0 H ASP A 47 -3.525 -14.985 4.337 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.120 -17.748 4.121 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.864 -17.532 6.097 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.720 -15.964 5.328 1.00 0.00 H new ATOM 673 N LEU A 48 -4.542 -18.873 5.984 1.00 0.00 N ATOM 674 CA LEU A 48 -5.575 -19.559 6.740 1.00 0.00 C ATOM 675 C LEU A 48 -5.528 -19.094 8.197 1.00 0.00 C ATOM 676 O LEU A 48 -4.540 -19.318 8.892 1.00 0.00 O ATOM 677 CB LEU A 48 -5.445 -21.074 6.574 1.00 0.00 C ATOM 678 CG LEU A 48 -6.057 -21.664 5.302 1.00 0.00 C ATOM 679 CD1 LEU A 48 -7.585 -21.608 5.352 1.00 0.00 C ATOM 680 CD2 LEU A 48 -5.499 -20.976 4.055 1.00 0.00 C ATOM 0 H LEU A 48 -3.724 -19.442 5.767 1.00 0.00 H new ATOM 0 HA LEU A 48 -6.562 -19.303 6.354 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -4.386 -21.333 6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.910 -21.555 7.434 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.775 -22.715 5.243 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.995 -22.034 4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.942 -22.179 6.209 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.908 -20.571 5.447 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -5.950 -21.414 3.165 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.730 -19.911 4.093 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.418 -21.111 4.018 1.00 0.00 H new ATOM 692 N LEU A 49 -6.610 -18.454 8.616 1.00 0.00 N ATOM 693 CA LEU A 49 -6.703 -17.950 9.975 1.00 0.00 C ATOM 694 C LEU A 49 -8.150 -18.064 10.460 1.00 0.00 C ATOM 695 O LEU A 49 -8.797 -17.055 10.735 1.00 0.00 O ATOM 696 CB LEU A 49 -6.135 -16.532 10.062 1.00 0.00 C ATOM 697 CG LEU A 49 -5.443 -16.165 11.375 1.00 0.00 C ATOM 698 CD1 LEU A 49 -4.754 -14.804 11.271 1.00 0.00 C ATOM 699 CD2 LEU A 49 -6.424 -16.223 12.547 1.00 0.00 C ATOM 0 H LEU A 49 -7.430 -18.273 8.037 1.00 0.00 H new ATOM 0 HA LEU A 49 -6.093 -18.554 10.647 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -5.422 -16.397 9.249 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -6.948 -15.826 9.893 1.00 0.00 H new ATOM 0 HG LEU A 49 -4.666 -16.904 11.569 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -4.270 -14.568 12.219 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -4.006 -14.835 10.479 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -5.495 -14.038 11.041 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -5.906 -15.958 13.469 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -7.239 -15.521 12.374 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -6.827 -17.232 12.635 1.00 0.00 H new ATOM 711 N ALA A 50 -8.615 -19.301 10.549 1.00 0.00 N ATOM 712 CA ALA A 50 -9.973 -19.560 10.995 1.00 0.00 C ATOM 713 C ALA A 50 -10.052 -20.970 11.585 1.00 0.00 C ATOM 714 O ALA A 50 -9.242 -21.833 11.249 1.00 0.00 O ATOM 715 CB ALA A 50 -10.941 -19.362 9.827 1.00 0.00 C ATOM 0 H ALA A 50 -8.075 -20.135 10.320 1.00 0.00 H new ATOM 0 HA ALA A 50 -10.259 -18.858 11.778 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -11.960 -19.556 10.162 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -10.868 -18.337 9.464 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -10.686 -20.051 9.022 1.00 0.00 H new TER 721 ALA A 50