USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 349 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 6 CYS SG : rot -52:sc= -1.78! USER MOD Set 1.2: A 14 CYS SG : rot 124:sc= -1.46! USER MOD Set 1.3: A 16 CYS SG : rot -141:sc= -3.56! USER MOD Set 1.4: A 22 CYS SG : rot 157:sc= -2.31! USER MOD Set 1.5: A 28 CYS SG : rot -79:sc= -2.86! USER MOD Set 1.6: A 37 ASN : amide:sc= 0.658 K(o=-16,f=-19) USER MOD Set 1.7: A 39 CYS SG : rot -140:sc= -4.83! USER MOD Set 2.1: A 4 THR OG1 : rot -150:sc= 0 USER MOD Set 2.2: A 47 LYS NZ :NH3+ -155:sc= 1.25 (180deg=1.14) USER MOD Single : A 1 VAL N :NH3+ 174:sc= -0.506 (180deg=-0.581) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.927 USER MOD Single : A 9 SER OG : rot 180:sc= -0.298 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.65! C(o=-5.5!,f=-4.6!) USER MOD Single : A 12 ASN : amide:sc= 0.276 K(o=0.28,f=-8.1!) USER MOD Single : A 19 SER OG : rot 180:sc= 0.00225 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0619 F(o=-2.2!,f=-0.062) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0517 F(o=-1.3!,f=-0.052) USER MOD Single : A 26 ASN : amide:sc=-0.00186 X(o=-0.0019,f=-0.0019) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.0223 (180deg=-0.219) USER MOD Single : A 35 SER OG : rot 180:sc= -0.526 USER MOD Single : A 36 LYS NZ :NH3+ 167:sc= 0.924 (180deg=0.754) USER MOD Single : A 38 GLN : amide:sc= 0.397 K(o=0.4,f=-6.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0403 USER MOD Single : A 45 THR OG1 : rot 180:sc=-0.00439 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.0323 F(o=-1.4!,f=-0.032) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 HIS : no HD1:sc= -0.011 X(o=-0.011,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.326 14.774 7.113 1.00 0.00 N ATOM 2 CA VAL A 1 -4.901 13.361 6.980 1.00 0.00 C ATOM 3 C VAL A 1 -6.060 12.472 6.527 1.00 0.00 C ATOM 4 O VAL A 1 -6.135 11.290 6.878 1.00 0.00 O ATOM 5 CB VAL A 1 -4.307 12.817 8.301 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.034 13.566 8.662 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.314 12.908 9.438 1.00 0.00 C ATOM 0 H1 VAL A 1 -4.549 15.334 7.518 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.573 15.152 6.176 1.00 0.00 H new ATOM 0 H3 VAL A 1 -6.155 14.830 7.739 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.123 13.336 6.217 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.064 11.765 8.149 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -2.631 13.170 9.594 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.300 13.440 7.866 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -3.258 14.626 8.785 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -4.867 12.518 10.352 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.599 13.949 9.589 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.199 12.322 9.188 1.00 0.00 H new ATOM 19 N VAL A 2 -6.954 13.039 5.726 1.00 0.00 N ATOM 20 CA VAL A 2 -8.083 12.296 5.189 1.00 0.00 C ATOM 21 C VAL A 2 -7.689 11.651 3.867 1.00 0.00 C ATOM 22 O VAL A 2 -7.379 12.343 2.896 1.00 0.00 O ATOM 23 CB VAL A 2 -9.315 13.205 4.971 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.481 12.413 4.399 1.00 0.00 C ATOM 25 CG2 VAL A 2 -9.718 13.873 6.275 1.00 0.00 C ATOM 0 H VAL A 2 -6.917 14.016 5.434 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.354 11.530 5.915 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.044 13.977 4.251 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.335 13.075 4.255 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.192 11.980 3.441 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.753 11.615 5.090 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.586 14.509 6.105 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.966 13.110 7.013 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -8.891 14.479 6.644 1.00 0.00 H new ATOM 35 N TYR A 3 -7.682 10.329 3.840 1.00 0.00 N ATOM 36 CA TYR A 3 -7.276 9.602 2.649 1.00 0.00 C ATOM 37 C TYR A 3 -8.455 9.331 1.729 1.00 0.00 C ATOM 38 O TYR A 3 -9.607 9.619 2.056 1.00 0.00 O ATOM 39 CB TYR A 3 -6.583 8.290 3.023 1.00 0.00 C ATOM 40 CG TYR A 3 -5.146 8.474 3.456 1.00 0.00 C ATOM 41 CD1 TYR A 3 -4.203 8.997 2.579 1.00 0.00 C ATOM 42 CD2 TYR A 3 -4.731 8.126 4.732 1.00 0.00 C ATOM 43 CE1 TYR A 3 -2.888 9.168 2.964 1.00 0.00 C ATOM 44 CE2 TYR A 3 -3.418 8.296 5.126 1.00 0.00 C ATOM 45 CZ TYR A 3 -2.501 8.816 4.238 1.00 0.00 C ATOM 46 OH TYR A 3 -1.196 8.998 4.628 1.00 0.00 O ATOM 0 H TYR A 3 -7.952 9.739 4.627 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.568 10.231 2.110 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.139 7.810 3.828 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.614 7.615 2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.504 9.274 1.580 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.446 7.715 5.430 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -2.167 9.575 2.270 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.111 8.023 6.125 1.00 0.00 H new ATOM 0 HH TYR A 3 -1.087 8.701 5.555 1.00 0.00 H new ATOM 56 N THR A 4 -8.139 8.772 0.574 1.00 0.00 N ATOM 57 CA THR A 4 -9.102 8.514 -0.468 1.00 0.00 C ATOM 58 C THR A 4 -9.110 7.027 -0.782 1.00 0.00 C ATOM 59 O THR A 4 -8.388 6.266 -0.142 1.00 0.00 O ATOM 60 CB THR A 4 -8.744 9.327 -1.728 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.315 9.402 -1.868 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.320 10.732 -1.654 1.00 0.00 C ATOM 0 H THR A 4 -7.190 8.482 0.336 1.00 0.00 H new ATOM 0 HA THR A 4 -10.095 8.816 -0.134 1.00 0.00 H new ATOM 0 HB THR A 4 -9.175 8.822 -2.593 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.074 10.239 -2.317 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.052 11.283 -2.556 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.405 10.676 -1.572 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.916 11.245 -0.781 1.00 0.00 H new ATOM 70 N ASP A 5 -9.884 6.611 -1.765 1.00 0.00 N ATOM 71 CA ASP A 5 -9.968 5.195 -2.101 1.00 0.00 C ATOM 72 C ASP A 5 -8.873 4.838 -3.094 1.00 0.00 C ATOM 73 O ASP A 5 -8.420 5.688 -3.859 1.00 0.00 O ATOM 74 CB ASP A 5 -11.336 4.852 -2.708 1.00 0.00 C ATOM 75 CG ASP A 5 -12.445 4.703 -1.682 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.717 5.668 -0.942 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.081 3.624 -1.643 1.00 0.00 O ATOM 0 H ASP A 5 -10.460 7.223 -2.343 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.841 4.620 -1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.613 5.632 -3.418 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.249 3.923 -3.272 1.00 0.00 H new ATOM 82 N CYS A 6 -8.442 3.583 -3.069 1.00 0.00 N ATOM 83 CA CYS A 6 -7.356 3.129 -3.925 1.00 0.00 C ATOM 84 C CYS A 6 -7.729 3.244 -5.396 1.00 0.00 C ATOM 85 O CYS A 6 -8.813 2.842 -5.811 1.00 0.00 O ATOM 86 CB CYS A 6 -7.004 1.682 -3.610 1.00 0.00 C ATOM 87 SG CYS A 6 -6.977 1.290 -1.845 1.00 0.00 S ATOM 0 H CYS A 6 -8.830 2.860 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.494 3.768 -3.731 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.724 1.029 -4.104 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.026 1.457 -4.035 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.223 2.146 -1.222 1.00 0.00 H new ATOM 93 N THR A 7 -6.817 3.793 -6.178 1.00 0.00 N ATOM 94 CA THR A 7 -7.050 4.003 -7.598 1.00 0.00 C ATOM 95 C THR A 7 -6.268 2.984 -8.431 1.00 0.00 C ATOM 96 O THR A 7 -6.625 2.681 -9.569 1.00 0.00 O ATOM 97 CB THR A 7 -6.614 5.424 -7.990 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.130 6.366 -7.038 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.097 5.792 -9.386 1.00 0.00 C ATOM 0 H THR A 7 -5.902 4.104 -5.852 1.00 0.00 H new ATOM 0 HA THR A 7 -8.114 3.875 -7.796 1.00 0.00 H new ATOM 0 HB THR A 7 -5.524 5.454 -7.991 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.850 7.271 -7.288 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.770 6.803 -9.629 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.682 5.092 -10.111 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.185 5.745 -9.419 1.00 0.00 H new ATOM 107 N GLU A 8 -5.208 2.449 -7.838 1.00 0.00 N ATOM 108 CA GLU A 8 -4.313 1.526 -8.523 1.00 0.00 C ATOM 109 C GLU A 8 -4.080 0.287 -7.673 1.00 0.00 C ATOM 110 O GLU A 8 -4.178 0.340 -6.442 1.00 0.00 O ATOM 111 CB GLU A 8 -2.983 2.221 -8.820 1.00 0.00 C ATOM 112 CG GLU A 8 -2.861 2.757 -10.239 1.00 0.00 C ATOM 113 CD GLU A 8 -2.727 1.657 -11.274 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.753 1.048 -11.646 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.594 1.394 -11.724 1.00 0.00 O ATOM 0 H GLU A 8 -4.945 2.642 -6.872 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.772 1.219 -9.463 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.853 3.046 -8.120 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.170 1.518 -8.638 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.738 3.362 -10.470 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.994 3.415 -10.301 1.00 0.00 H new ATOM 122 N SER A 9 -3.762 -0.817 -8.325 1.00 0.00 N ATOM 123 CA SER A 9 -3.563 -2.076 -7.634 1.00 0.00 C ATOM 124 C SER A 9 -2.109 -2.191 -7.195 1.00 0.00 C ATOM 125 O SER A 9 -1.209 -2.321 -8.025 1.00 0.00 O ATOM 126 CB SER A 9 -3.936 -3.246 -8.548 1.00 0.00 C ATOM 127 OG SER A 9 -5.291 -3.168 -8.951 1.00 0.00 O ATOM 0 H SER A 9 -3.636 -0.866 -9.336 1.00 0.00 H new ATOM 0 HA SER A 9 -4.206 -2.108 -6.754 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.292 -3.244 -9.427 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.762 -4.188 -8.027 1.00 0.00 H new ATOM 0 HG SER A 9 -5.503 -3.926 -9.535 1.00 0.00 H new ATOM 133 N GLY A 10 -1.886 -2.148 -5.891 1.00 0.00 N ATOM 134 CA GLY A 10 -0.533 -2.121 -5.372 1.00 0.00 C ATOM 135 C GLY A 10 -0.316 -0.970 -4.415 1.00 0.00 C ATOM 136 O GLY A 10 0.771 -0.804 -3.867 1.00 0.00 O ATOM 0 H GLY A 10 -2.618 -2.131 -5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.321 -3.061 -4.862 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.171 -2.042 -6.200 1.00 0.00 H new ATOM 140 N GLN A 11 -1.360 -0.185 -4.205 1.00 0.00 N ATOM 141 CA GLN A 11 -1.318 0.905 -3.239 1.00 0.00 C ATOM 142 C GLN A 11 -1.733 0.392 -1.871 1.00 0.00 C ATOM 143 O GLN A 11 -2.152 -0.750 -1.746 1.00 0.00 O ATOM 144 CB GLN A 11 -2.242 2.045 -3.676 1.00 0.00 C ATOM 145 CG GLN A 11 -1.486 3.194 -4.303 1.00 0.00 C ATOM 146 CD GLN A 11 -1.749 3.373 -5.775 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.723 4.215 -6.098 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.070 2.789 -6.613 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.251 -0.282 -4.692 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.299 1.289 -3.185 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.973 1.663 -4.389 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.799 2.409 -2.812 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.750 4.115 -3.783 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.418 3.037 -4.152 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.332 2.151 -6.316 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.244 2.942 -7.606 1.00 0.00 H new ATOM 157 N ASN A 12 -1.592 1.212 -0.843 1.00 0.00 N ATOM 158 CA ASN A 12 -1.990 0.797 0.496 1.00 0.00 C ATOM 159 C ASN A 12 -2.618 1.921 1.297 1.00 0.00 C ATOM 160 O ASN A 12 -3.745 1.775 1.750 1.00 0.00 O ATOM 161 CB ASN A 12 -0.831 0.175 1.280 1.00 0.00 C ATOM 162 CG ASN A 12 0.503 0.884 1.135 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.570 2.082 0.877 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.577 0.137 1.338 1.00 0.00 N ATOM 0 H ASN A 12 -1.211 2.156 -0.905 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.751 0.031 0.346 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.099 0.152 2.336 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.711 -0.860 0.959 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.506 0.554 1.282 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.475 -0.856 1.550 1.00 0.00 H new ATOM 171 N LEU A 13 -1.883 3.020 1.466 1.00 0.00 N ATOM 172 CA LEU A 13 -2.324 4.191 2.250 1.00 0.00 C ATOM 173 C LEU A 13 -3.568 4.857 1.653 1.00 0.00 C ATOM 174 O LEU A 13 -3.543 6.019 1.244 1.00 0.00 O ATOM 175 CB LEU A 13 -1.184 5.209 2.343 1.00 0.00 C ATOM 176 CG LEU A 13 0.058 4.728 3.095 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.208 5.706 2.908 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.256 4.557 4.572 1.00 0.00 C ATOM 0 H LEU A 13 -0.953 3.131 1.061 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.592 3.836 3.245 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.890 5.495 1.333 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.560 6.108 2.832 1.00 0.00 H new ATOM 0 HG LEU A 13 0.358 3.763 2.687 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.083 5.347 3.450 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.447 5.788 1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.920 6.685 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.636 4.214 5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.577 5.512 4.989 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.052 3.822 4.692 1.00 0.00 H new ATOM 190 N CYS A 14 -4.638 4.094 1.603 1.00 0.00 N ATOM 191 CA CYS A 14 -5.915 4.535 1.068 1.00 0.00 C ATOM 192 C CYS A 14 -7.051 3.741 1.716 1.00 0.00 C ATOM 193 O CYS A 14 -6.803 2.768 2.434 1.00 0.00 O ATOM 194 CB CYS A 14 -5.921 4.360 -0.454 1.00 0.00 C ATOM 195 SG CYS A 14 -4.887 2.999 -1.046 1.00 0.00 S ATOM 0 H CYS A 14 -4.649 3.131 1.939 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.064 5.591 1.295 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.946 4.194 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.582 5.287 -0.917 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.610 2.178 -1.748 1.00 0.00 H new ATOM 201 N LEU A 15 -8.288 4.153 1.462 1.00 0.00 N ATOM 202 CA LEU A 15 -9.450 3.445 1.981 1.00 0.00 C ATOM 203 C LEU A 15 -9.773 2.283 1.053 1.00 0.00 C ATOM 204 O LEU A 15 -10.549 2.418 0.107 1.00 0.00 O ATOM 205 CB LEU A 15 -10.679 4.358 2.074 1.00 0.00 C ATOM 206 CG LEU A 15 -10.404 5.843 2.333 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.699 6.638 2.281 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.726 6.039 3.674 1.00 0.00 C ATOM 0 H LEU A 15 -8.511 4.974 0.899 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.211 3.093 2.984 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.241 4.271 1.144 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.323 3.985 2.871 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.735 6.206 1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.487 7.691 2.467 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.154 6.528 1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.385 6.266 3.042 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.541 7.101 3.836 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.370 5.658 4.466 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.779 5.500 3.685 1.00 0.00 H new ATOM 220 N CYS A 16 -9.156 1.154 1.320 1.00 0.00 N ATOM 221 CA CYS A 16 -9.297 -0.014 0.478 1.00 0.00 C ATOM 222 C CYS A 16 -10.588 -0.749 0.785 1.00 0.00 C ATOM 223 O CYS A 16 -11.457 -0.894 -0.076 1.00 0.00 O ATOM 224 CB CYS A 16 -8.111 -0.940 0.693 1.00 0.00 C ATOM 225 SG CYS A 16 -8.094 -2.401 -0.365 1.00 0.00 S ATOM 0 H CYS A 16 -8.544 1.019 2.125 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.327 0.308 -0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.193 -0.377 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.103 -1.262 1.734 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.670 -3.424 0.315 1.00 0.00 H new ATOM 231 N GLU A 17 -10.701 -1.217 2.013 1.00 0.00 N ATOM 232 CA GLU A 17 -11.883 -1.940 2.440 1.00 0.00 C ATOM 233 C GLU A 17 -12.835 -1.005 3.131 1.00 0.00 C ATOM 234 O GLU A 17 -12.564 -0.537 4.228 1.00 0.00 O ATOM 235 CB GLU A 17 -11.522 -3.026 3.413 1.00 0.00 C ATOM 236 CG GLU A 17 -12.334 -4.308 3.264 1.00 0.00 C ATOM 237 CD GLU A 17 -13.787 -4.145 3.667 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.095 -4.287 4.871 1.00 0.00 O ATOM 239 OE2 GLU A 17 -14.633 -3.885 2.785 1.00 0.00 O ATOM 0 H GLU A 17 -9.987 -1.109 2.734 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.344 -2.374 1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.465 -3.265 3.295 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.651 -2.645 4.426 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.286 -4.642 2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.880 -5.090 3.872 1.00 0.00 H new ATOM 246 N GLY A 18 -13.958 -0.808 2.504 1.00 0.00 N ATOM 247 CA GLY A 18 -14.956 0.134 2.978 1.00 0.00 C ATOM 248 C GLY A 18 -14.359 1.472 3.374 1.00 0.00 C ATOM 249 O GLY A 18 -14.110 2.331 2.526 1.00 0.00 O ATOM 0 H GLY A 18 -14.218 -1.293 1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.701 0.290 2.198 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.476 -0.295 3.835 1.00 0.00 H new ATOM 253 N SER A 19 -14.118 1.638 4.664 1.00 0.00 N ATOM 254 CA SER A 19 -13.531 2.859 5.188 1.00 0.00 C ATOM 255 C SER A 19 -12.151 2.611 5.794 1.00 0.00 C ATOM 256 O SER A 19 -11.516 3.532 6.306 1.00 0.00 O ATOM 257 CB SER A 19 -14.444 3.437 6.255 1.00 0.00 C ATOM 258 OG SER A 19 -14.960 2.411 7.090 1.00 0.00 O ATOM 0 H SER A 19 -14.323 0.934 5.373 1.00 0.00 H new ATOM 0 HA SER A 19 -13.417 3.557 4.359 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.894 4.160 6.858 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.266 3.975 5.783 1.00 0.00 H new ATOM 0 HG SER A 19 -15.544 2.806 7.771 1.00 0.00 H new ATOM 264 N ASN A 20 -11.694 1.370 5.739 1.00 0.00 N ATOM 265 CA ASN A 20 -10.439 0.992 6.370 1.00 0.00 C ATOM 266 C ASN A 20 -9.265 1.594 5.625 1.00 0.00 C ATOM 267 O ASN A 20 -9.092 1.369 4.425 1.00 0.00 O ATOM 268 CB ASN A 20 -10.287 -0.531 6.435 1.00 0.00 C ATOM 269 CG ASN A 20 -11.212 -1.182 7.449 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.386 -0.601 7.663 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.870 -2.202 8.045 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.174 0.606 5.263 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.452 1.381 7.388 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.485 -0.952 5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.255 -0.776 6.685 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.960 -2.622 7.856 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.496 -2.628 8.728 1.00 0.00 H new ATOM 278 N VAL A 21 -8.464 2.353 6.349 1.00 0.00 N ATOM 279 CA VAL A 21 -7.300 3.002 5.782 1.00 0.00 C ATOM 280 C VAL A 21 -6.108 2.067 5.866 1.00 0.00 C ATOM 281 O VAL A 21 -5.465 1.967 6.914 1.00 0.00 O ATOM 282 CB VAL A 21 -6.943 4.294 6.548 1.00 0.00 C ATOM 283 CG1 VAL A 21 -5.841 5.053 5.829 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.169 5.173 6.751 1.00 0.00 C ATOM 0 H VAL A 21 -8.602 2.536 7.343 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.534 3.252 4.747 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.576 4.011 7.534 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.603 5.961 6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.952 4.426 5.760 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.176 5.318 4.826 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.884 6.075 7.293 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.584 5.448 5.781 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.918 4.626 7.324 1.00 0.00 H new ATOM 294 N CYS A 22 -5.821 1.369 4.784 1.00 0.00 N ATOM 295 CA CYS A 22 -4.692 0.463 4.772 1.00 0.00 C ATOM 296 C CYS A 22 -3.387 1.238 4.683 1.00 0.00 C ATOM 297 O CYS A 22 -3.387 2.443 4.421 1.00 0.00 O ATOM 298 CB CYS A 22 -4.801 -0.553 3.634 1.00 0.00 C ATOM 299 SG CYS A 22 -5.229 -2.203 4.213 1.00 0.00 S ATOM 0 H CYS A 22 -6.348 1.411 3.912 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.700 -0.093 5.709 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.554 -0.216 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.853 -0.595 3.098 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.773 -2.876 3.243 1.00 0.00 H new ATOM 305 N GLY A 23 -2.280 0.551 4.925 1.00 0.00 N ATOM 306 CA GLY A 23 -0.995 1.201 4.883 1.00 0.00 C ATOM 307 C GLY A 23 0.152 0.224 4.775 1.00 0.00 C ATOM 308 O GLY A 23 0.160 -0.650 3.910 1.00 0.00 O ATOM 0 H GLY A 23 -2.253 -0.444 5.149 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.966 1.884 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.869 1.805 5.782 1.00 0.00 H new ATOM 312 N GLN A 24 1.081 0.318 5.699 1.00 0.00 N ATOM 313 CA GLN A 24 2.333 -0.403 5.587 1.00 0.00 C ATOM 314 C GLN A 24 2.187 -1.804 6.154 1.00 0.00 C ATOM 315 O GLN A 24 1.775 -1.988 7.298 1.00 0.00 O ATOM 316 CB GLN A 24 3.443 0.360 6.312 1.00 0.00 C ATOM 317 CG GLN A 24 3.764 1.711 5.684 1.00 0.00 C ATOM 318 CD GLN A 24 4.669 2.570 6.552 1.00 0.00 C ATOM 319 OE1 GLN A 24 4.502 2.478 7.862 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 5.489 3.337 6.044 1.00 0.00 N flip ATOM 0 H GLN A 24 0.995 0.888 6.540 1.00 0.00 H new ATOM 0 HA GLN A 24 2.600 -0.487 4.534 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.150 0.512 7.351 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.346 -0.251 6.322 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.242 1.552 4.717 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.834 2.248 5.496 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.588 3.379 5.030 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.069 3.930 6.638 1.00 0.00 H new ATOM 329 N GLY A 25 2.510 -2.785 5.327 1.00 0.00 N ATOM 330 CA GLY A 25 2.313 -4.173 5.690 1.00 0.00 C ATOM 331 C GLY A 25 1.144 -4.768 4.943 1.00 0.00 C ATOM 332 O GLY A 25 0.837 -5.954 5.073 1.00 0.00 O ATOM 0 H GLY A 25 2.910 -2.642 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.217 -4.742 5.470 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.141 -4.251 6.763 1.00 0.00 H new ATOM 336 N ASN A 26 0.487 -3.932 4.155 1.00 0.00 N ATOM 337 CA ASN A 26 -0.609 -4.379 3.314 1.00 0.00 C ATOM 338 C ASN A 26 -0.434 -3.883 1.887 1.00 0.00 C ATOM 339 O ASN A 26 0.229 -2.876 1.636 1.00 0.00 O ATOM 340 CB ASN A 26 -1.954 -3.899 3.865 1.00 0.00 C ATOM 341 CG ASN A 26 -2.435 -4.714 5.053 1.00 0.00 C ATOM 342 OD1 ASN A 26 -3.114 -5.727 4.887 1.00 0.00 O ATOM 343 ND2 ASN A 26 -2.099 -4.276 6.257 1.00 0.00 N ATOM 0 H ASN A 26 0.696 -2.936 4.081 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.599 -5.469 3.313 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.867 -2.853 4.160 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.702 -3.945 3.073 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.405 -4.783 7.088 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.535 -3.432 6.353 1.00 0.00 H new ATOM 350 N LYS A 27 -1.021 -4.615 0.958 1.00 0.00 N ATOM 351 CA LYS A 27 -1.024 -4.254 -0.442 1.00 0.00 C ATOM 352 C LYS A 27 -2.452 -4.316 -0.972 1.00 0.00 C ATOM 353 O LYS A 27 -3.048 -5.385 -1.055 1.00 0.00 O ATOM 354 CB LYS A 27 -0.113 -5.195 -1.238 1.00 0.00 C ATOM 355 CG LYS A 27 -0.146 -4.953 -2.739 1.00 0.00 C ATOM 356 CD LYS A 27 1.242 -4.685 -3.300 1.00 0.00 C ATOM 357 CE LYS A 27 2.152 -5.899 -3.194 1.00 0.00 C ATOM 358 NZ LYS A 27 1.615 -7.084 -3.921 1.00 0.00 N ATOM 0 H LYS A 27 -1.513 -5.485 1.159 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.642 -3.239 -0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.911 -5.081 -0.883 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.407 -6.226 -1.039 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.578 -5.821 -3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.795 -4.105 -2.956 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.158 -4.387 -4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.692 -3.849 -2.765 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.135 -5.648 -3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.290 -6.154 -2.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.364 -7.799 -4.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.820 -7.488 -3.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.286 -6.793 -4.864 1.00 0.00 H new ATOM 372 N CYS A 28 -3.007 -3.171 -1.297 1.00 0.00 N ATOM 373 CA CYS A 28 -4.376 -3.098 -1.757 1.00 0.00 C ATOM 374 C CYS A 28 -4.450 -3.198 -3.271 1.00 0.00 C ATOM 375 O CYS A 28 -3.822 -2.421 -3.993 1.00 0.00 O ATOM 376 CB CYS A 28 -5.004 -1.795 -1.287 1.00 0.00 C ATOM 377 SG CYS A 28 -4.936 -1.574 0.502 1.00 0.00 S ATOM 0 H CYS A 28 -2.528 -2.272 -1.251 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.927 -3.939 -1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.495 -0.960 -1.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.044 -1.764 -1.611 1.00 0.00 H new ATOM 0 HG CYS A 28 -5.878 -2.274 1.062 1.00 0.00 H new ATOM 383 N ILE A 29 -5.219 -4.157 -3.741 1.00 0.00 N ATOM 384 CA ILE A 29 -5.377 -4.389 -5.156 1.00 0.00 C ATOM 385 C ILE A 29 -6.852 -4.430 -5.509 1.00 0.00 C ATOM 386 O ILE A 29 -7.668 -4.955 -4.753 1.00 0.00 O ATOM 387 CB ILE A 29 -4.693 -5.704 -5.588 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.102 -6.846 -4.654 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.181 -5.533 -5.597 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.555 -8.198 -5.061 1.00 0.00 C ATOM 0 H ILE A 29 -5.751 -4.796 -3.151 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.898 -3.569 -5.691 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.017 -5.953 -6.598 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.761 -6.616 -3.644 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.190 -6.901 -4.618 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.711 -6.468 -5.903 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.908 -4.743 -6.297 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.839 -5.266 -4.597 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.889 -8.954 -4.350 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.917 -8.452 -6.058 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.466 -8.163 -5.068 1.00 0.00 H new ATOM 402 N LEU A 30 -7.181 -3.825 -6.632 1.00 0.00 N ATOM 403 CA LEU A 30 -8.542 -3.798 -7.129 1.00 0.00 C ATOM 404 C LEU A 30 -9.061 -5.208 -7.356 1.00 0.00 C ATOM 405 O LEU A 30 -8.489 -5.990 -8.119 1.00 0.00 O ATOM 406 CB LEU A 30 -8.638 -2.975 -8.421 1.00 0.00 C ATOM 407 CG LEU A 30 -8.613 -1.450 -8.236 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.231 -0.956 -7.853 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.100 -0.750 -9.497 1.00 0.00 C ATOM 0 H LEU A 30 -6.511 -3.337 -7.227 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.166 -3.320 -6.374 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.812 -3.258 -9.074 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.559 -3.246 -8.936 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.289 -1.206 -7.417 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.253 0.127 -7.731 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.925 -1.421 -6.916 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.521 -1.219 -8.637 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.075 0.329 -9.347 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.453 -1.015 -10.333 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.121 -1.062 -9.715 1.00 0.00 H new ATOM 421 N GLY A 31 -10.149 -5.512 -6.663 1.00 0.00 N ATOM 422 CA GLY A 31 -10.734 -6.833 -6.685 1.00 0.00 C ATOM 423 C GLY A 31 -11.278 -7.223 -8.038 1.00 0.00 C ATOM 424 O GLY A 31 -11.061 -8.346 -8.493 1.00 0.00 O ATOM 0 H GLY A 31 -10.646 -4.846 -6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.982 -7.561 -6.380 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -11.538 -6.879 -5.951 1.00 0.00 H new ATOM 428 N ARG A 32 -12.006 -6.293 -8.656 1.00 0.00 N ATOM 429 CA ARG A 32 -12.557 -6.466 -10.004 1.00 0.00 C ATOM 430 C ARG A 32 -13.736 -7.441 -9.995 1.00 0.00 C ATOM 431 O ARG A 32 -13.845 -8.299 -9.116 1.00 0.00 O ATOM 432 CB ARG A 32 -11.474 -6.944 -10.987 1.00 0.00 C ATOM 433 CG ARG A 32 -10.177 -6.145 -10.918 1.00 0.00 C ATOM 434 CD ARG A 32 -10.366 -4.690 -11.322 1.00 0.00 C ATOM 435 NE ARG A 32 -10.258 -4.502 -12.766 1.00 0.00 N ATOM 436 CZ ARG A 32 -9.658 -3.457 -13.334 1.00 0.00 C ATOM 437 NH1 ARG A 32 -9.174 -2.474 -12.581 1.00 0.00 N ATOM 438 NH2 ARG A 32 -9.542 -3.393 -14.654 1.00 0.00 N ATOM 0 H ARG A 32 -12.233 -5.392 -8.235 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.919 -5.494 -10.339 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -11.254 -7.993 -10.787 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -11.869 -6.889 -12.001 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.781 -6.188 -9.903 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.435 -6.606 -11.570 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.343 -4.344 -10.984 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.619 -4.075 -10.820 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.665 -5.212 -13.375 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.262 -2.519 -11.566 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -8.715 -1.675 -13.019 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -9.913 -4.145 -15.236 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -9.082 -2.592 -15.087 1.00 0.00 H new ATOM 452 N GLY A 33 -14.633 -7.287 -10.964 1.00 0.00 N ATOM 453 CA GLY A 33 -15.779 -8.172 -11.074 1.00 0.00 C ATOM 454 C GLY A 33 -16.770 -7.995 -9.941 1.00 0.00 C ATOM 455 O GLY A 33 -17.515 -7.015 -9.899 1.00 0.00 O ATOM 0 H GLY A 33 -14.586 -6.561 -11.679 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.283 -7.990 -12.023 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.434 -9.206 -11.090 1.00 0.00 H new ATOM 459 N ASP A 34 -16.759 -8.939 -9.011 1.00 0.00 N ATOM 460 CA ASP A 34 -17.657 -8.904 -7.862 1.00 0.00 C ATOM 461 C ASP A 34 -16.963 -8.223 -6.694 1.00 0.00 C ATOM 462 O ASP A 34 -17.401 -8.305 -5.545 1.00 0.00 O ATOM 463 CB ASP A 34 -18.084 -10.322 -7.470 1.00 0.00 C ATOM 464 CG ASP A 34 -18.801 -11.042 -8.591 1.00 0.00 C ATOM 465 OD1 ASP A 34 -20.014 -10.803 -8.779 1.00 0.00 O ATOM 466 OD2 ASP A 34 -18.157 -11.852 -9.295 1.00 0.00 O ATOM 0 H ASP A 34 -16.134 -9.745 -9.029 1.00 0.00 H new ATOM 0 HA ASP A 34 -18.550 -8.339 -8.129 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -17.204 -10.895 -7.179 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -18.736 -10.274 -6.598 1.00 0.00 H new ATOM 471 N SER A 35 -15.879 -7.541 -7.010 1.00 0.00 N ATOM 472 CA SER A 35 -15.056 -6.880 -6.019 1.00 0.00 C ATOM 473 C SER A 35 -14.538 -5.577 -6.607 1.00 0.00 C ATOM 474 O SER A 35 -14.734 -5.315 -7.797 1.00 0.00 O ATOM 475 CB SER A 35 -13.890 -7.801 -5.653 1.00 0.00 C ATOM 476 OG SER A 35 -13.227 -7.373 -4.475 1.00 0.00 O ATOM 0 H SER A 35 -15.544 -7.430 -7.967 1.00 0.00 H new ATOM 0 HA SER A 35 -15.633 -6.662 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 35 -14.260 -8.817 -5.513 1.00 0.00 H new ATOM 0 HB3 SER A 35 -13.179 -7.832 -6.479 1.00 0.00 H new ATOM 0 HG SER A 35 -12.490 -7.987 -4.273 1.00 0.00 H new ATOM 482 N LYS A 36 -13.899 -4.750 -5.793 1.00 0.00 N ATOM 483 CA LYS A 36 -13.305 -3.533 -6.304 1.00 0.00 C ATOM 484 C LYS A 36 -11.945 -3.250 -5.675 1.00 0.00 C ATOM 485 O LYS A 36 -11.070 -2.688 -6.320 1.00 0.00 O ATOM 486 CB LYS A 36 -14.260 -2.346 -6.144 1.00 0.00 C ATOM 487 CG LYS A 36 -14.851 -2.153 -4.748 1.00 0.00 C ATOM 488 CD LYS A 36 -13.870 -1.487 -3.798 1.00 0.00 C ATOM 489 CE LYS A 36 -14.536 -1.083 -2.493 1.00 0.00 C ATOM 490 NZ LYS A 36 -13.602 -0.343 -1.602 1.00 0.00 N ATOM 0 H LYS A 36 -13.782 -4.899 -4.791 1.00 0.00 H new ATOM 0 HA LYS A 36 -13.131 -3.680 -7.370 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.728 -1.436 -6.422 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -15.080 -2.465 -6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -15.755 -1.547 -4.818 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -15.146 -3.121 -4.343 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -13.045 -2.169 -3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -13.442 -0.606 -4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -15.405 -0.461 -2.706 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -14.900 -1.973 -1.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -14.138 0.103 -0.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -12.906 -1.005 -1.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -13.108 0.390 -2.149 1.00 0.00 H new ATOM 504 N ASN A 37 -11.774 -3.616 -4.414 1.00 0.00 N ATOM 505 CA ASN A 37 -10.496 -3.470 -3.736 1.00 0.00 C ATOM 506 C ASN A 37 -10.381 -4.472 -2.600 1.00 0.00 C ATOM 507 O ASN A 37 -11.361 -4.734 -1.903 1.00 0.00 O ATOM 508 CB ASN A 37 -10.320 -2.050 -3.202 1.00 0.00 C ATOM 509 CG ASN A 37 -9.136 -1.361 -3.838 1.00 0.00 C ATOM 510 OD1 ASN A 37 -9.270 -0.665 -4.844 1.00 0.00 O ATOM 511 ND2 ASN A 37 -7.963 -1.561 -3.264 1.00 0.00 N ATOM 0 H ASN A 37 -12.511 -4.019 -3.836 1.00 0.00 H new ATOM 0 HA ASN A 37 -9.706 -3.665 -4.461 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -11.224 -1.473 -3.395 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -10.186 -2.081 -2.121 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.124 -1.131 -3.654 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.896 -2.145 -2.431 1.00 0.00 H new ATOM 518 N GLN A 38 -9.199 -5.036 -2.417 1.00 0.00 N ATOM 519 CA GLN A 38 -8.959 -5.940 -1.302 1.00 0.00 C ATOM 520 C GLN A 38 -7.564 -5.723 -0.720 1.00 0.00 C ATOM 521 O GLN A 38 -6.603 -5.483 -1.454 1.00 0.00 O ATOM 522 CB GLN A 38 -9.143 -7.397 -1.741 1.00 0.00 C ATOM 523 CG GLN A 38 -8.985 -8.409 -0.613 1.00 0.00 C ATOM 524 CD GLN A 38 -9.876 -8.107 0.577 1.00 0.00 C ATOM 525 OE1 GLN A 38 -9.475 -7.408 1.508 1.00 0.00 O ATOM 526 NE2 GLN A 38 -11.090 -8.617 0.553 1.00 0.00 N ATOM 0 H GLN A 38 -8.392 -4.885 -3.023 1.00 0.00 H new ATOM 0 HA GLN A 38 -9.689 -5.722 -0.522 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.134 -7.511 -2.181 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.419 -7.624 -2.523 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.216 -9.405 -0.990 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.945 -8.424 -0.288 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -11.386 -9.192 -0.236 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -11.734 -8.437 1.323 1.00 0.00 H new ATOM 535 N CYS A 39 -7.474 -5.789 0.604 1.00 0.00 N ATOM 536 CA CYS A 39 -6.219 -5.610 1.310 1.00 0.00 C ATOM 537 C CYS A 39 -5.508 -6.943 1.503 1.00 0.00 C ATOM 538 O CYS A 39 -5.805 -7.684 2.442 1.00 0.00 O ATOM 539 CB CYS A 39 -6.472 -4.978 2.675 1.00 0.00 C ATOM 540 SG CYS A 39 -7.199 -3.325 2.618 1.00 0.00 S ATOM 0 H CYS A 39 -8.271 -5.968 1.214 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.587 -4.955 0.710 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.132 -5.631 3.246 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.528 -4.926 3.217 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.656 -2.580 3.534 1.00 0.00 H new ATOM 546 N VAL A 40 -4.589 -7.257 0.610 1.00 0.00 N ATOM 547 CA VAL A 40 -3.754 -8.432 0.769 1.00 0.00 C ATOM 548 C VAL A 40 -2.497 -8.043 1.540 1.00 0.00 C ATOM 549 O VAL A 40 -2.154 -6.867 1.614 1.00 0.00 O ATOM 550 CB VAL A 40 -3.405 -9.049 -0.606 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.278 -8.296 -1.300 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.070 -10.529 -0.472 1.00 0.00 C ATOM 0 H VAL A 40 -4.402 -6.715 -0.233 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.295 -9.193 1.332 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.291 -8.955 -1.234 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.066 -8.764 -2.262 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.576 -7.260 -1.458 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.384 -8.325 -0.678 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.829 -10.938 -1.453 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.214 -10.650 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.927 -11.060 -0.059 1.00 0.00 H new ATOM 562 N THR A 41 -1.827 -9.010 2.134 1.00 0.00 N ATOM 563 CA THR A 41 -0.672 -8.715 2.960 1.00 0.00 C ATOM 564 C THR A 41 0.608 -8.688 2.138 1.00 0.00 C ATOM 565 O THR A 41 0.870 -9.585 1.334 1.00 0.00 O ATOM 566 CB THR A 41 -0.534 -9.725 4.114 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.909 -11.040 3.669 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.398 -9.317 5.296 1.00 0.00 C ATOM 0 H THR A 41 -2.060 -10.000 2.062 1.00 0.00 H new ATOM 0 HA THR A 41 -0.830 -7.724 3.384 1.00 0.00 H new ATOM 0 HB THR A 41 0.508 -9.736 4.433 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.816 -11.675 4.410 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.284 -10.046 6.099 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.088 -8.334 5.651 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.443 -9.278 4.987 1.00 0.00 H new ATOM 576 N GLY A 42 1.378 -7.627 2.316 1.00 0.00 N ATOM 577 CA GLY A 42 2.637 -7.494 1.620 1.00 0.00 C ATOM 578 C GLY A 42 3.207 -6.105 1.759 1.00 0.00 C ATOM 579 O GLY A 42 3.254 -5.558 2.858 1.00 0.00 O ATOM 0 H GLY A 42 1.150 -6.850 2.936 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.348 -8.220 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.495 -7.725 0.564 1.00 0.00 H new ATOM 583 N GLU A 43 3.630 -5.529 0.649 1.00 0.00 N ATOM 584 CA GLU A 43 4.168 -4.178 0.652 1.00 0.00 C ATOM 585 C GLU A 43 3.635 -3.394 -0.538 1.00 0.00 C ATOM 586 O GLU A 43 3.936 -3.708 -1.692 1.00 0.00 O ATOM 587 CB GLU A 43 5.701 -4.203 0.646 1.00 0.00 C ATOM 588 CG GLU A 43 6.306 -5.139 -0.393 1.00 0.00 C ATOM 589 CD GLU A 43 7.817 -5.048 -0.452 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.434 -4.610 0.543 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.397 -5.404 -1.498 1.00 0.00 O ATOM 0 H GLU A 43 3.612 -5.975 -0.268 1.00 0.00 H new ATOM 0 HA GLU A 43 3.844 -3.680 1.566 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.069 -3.193 0.467 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.052 -4.500 1.634 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.016 -6.165 -0.164 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.893 -4.902 -1.374 1.00 0.00 H new ATOM 598 N GLY A 44 2.822 -2.392 -0.252 1.00 0.00 N ATOM 599 CA GLY A 44 2.225 -1.603 -1.302 1.00 0.00 C ATOM 600 C GLY A 44 2.936 -0.281 -1.499 1.00 0.00 C ATOM 601 O GLY A 44 4.145 -0.180 -1.298 1.00 0.00 O ATOM 0 H GLY A 44 2.565 -2.111 0.694 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.246 -2.167 -2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.177 -1.418 -1.064 1.00 0.00 H new ATOM 605 N THR A 45 2.176 0.737 -1.871 1.00 0.00 N ATOM 606 CA THR A 45 2.723 2.056 -2.129 1.00 0.00 C ATOM 607 C THR A 45 1.722 3.137 -1.746 1.00 0.00 C ATOM 608 O THR A 45 0.512 2.916 -1.822 1.00 0.00 O ATOM 609 CB THR A 45 3.086 2.222 -3.617 1.00 0.00 C ATOM 610 OG1 THR A 45 2.820 1.011 -4.343 1.00 0.00 O ATOM 611 CG2 THR A 45 4.548 2.606 -3.772 1.00 0.00 C ATOM 0 H THR A 45 1.167 0.671 -2.002 1.00 0.00 H new ATOM 0 HA THR A 45 3.624 2.159 -1.524 1.00 0.00 H new ATOM 0 HB THR A 45 2.467 3.020 -4.027 1.00 0.00 H new ATOM 0 HG1 THR A 45 3.055 1.137 -5.286 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.784 2.718 -4.830 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.733 3.548 -3.257 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.177 1.827 -3.341 1.00 0.00 H new ATOM 619 N PRO A 46 2.209 4.310 -1.301 1.00 0.00 N ATOM 620 CA PRO A 46 1.347 5.464 -1.041 1.00 0.00 C ATOM 621 C PRO A 46 0.538 5.823 -2.278 1.00 0.00 C ATOM 622 O PRO A 46 0.997 5.630 -3.404 1.00 0.00 O ATOM 623 CB PRO A 46 2.329 6.585 -0.693 1.00 0.00 C ATOM 624 CG PRO A 46 3.555 5.884 -0.226 1.00 0.00 C ATOM 625 CD PRO A 46 3.624 4.603 -1.011 1.00 0.00 C ATOM 0 HA PRO A 46 0.622 5.277 -0.249 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.538 7.212 -1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.927 7.237 0.082 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.442 6.494 -0.396 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.506 5.684 0.844 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.206 4.721 -1.925 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.091 3.803 -0.437 1.00 0.00 H new ATOM 633 N LYS A 47 -0.654 6.347 -2.073 1.00 0.00 N ATOM 634 CA LYS A 47 -1.583 6.567 -3.148 1.00 0.00 C ATOM 635 C LYS A 47 -1.396 7.943 -3.774 1.00 0.00 C ATOM 636 O LYS A 47 -1.651 8.964 -3.135 1.00 0.00 O ATOM 637 CB LYS A 47 -2.993 6.428 -2.598 1.00 0.00 C ATOM 638 CG LYS A 47 -4.041 6.367 -3.672 1.00 0.00 C ATOM 639 CD LYS A 47 -5.371 6.891 -3.173 1.00 0.00 C ATOM 640 CE LYS A 47 -6.116 7.604 -4.282 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.617 8.985 -4.508 1.00 0.00 N ATOM 0 H LYS A 47 -0.999 6.630 -1.156 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.405 5.829 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.052 5.526 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.205 7.271 -1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.717 6.952 -4.533 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.157 5.338 -4.012 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.974 6.065 -2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.209 7.574 -2.339 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.021 7.032 -5.205 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.177 7.641 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.371 9.561 -4.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.331 9.404 -3.600 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.799 8.958 -5.149 1.00 0.00 H new ATOM 655 N PRO A 48 -0.945 7.983 -5.037 1.00 0.00 N ATOM 656 CA PRO A 48 -0.797 9.229 -5.779 1.00 0.00 C ATOM 657 C PRO A 48 -2.124 9.944 -5.976 1.00 0.00 C ATOM 658 O PRO A 48 -3.202 9.356 -5.825 1.00 0.00 O ATOM 659 CB PRO A 48 -0.227 8.804 -7.133 1.00 0.00 C ATOM 660 CG PRO A 48 -0.489 7.340 -7.235 1.00 0.00 C ATOM 661 CD PRO A 48 -0.525 6.817 -5.829 1.00 0.00 C ATOM 0 HA PRO A 48 -0.159 9.931 -5.243 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.707 9.346 -7.948 1.00 0.00 H new ATOM 0 HB3 PRO A 48 0.840 9.017 -7.193 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -1.433 7.149 -7.745 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.291 6.845 -7.814 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.227 5.989 -5.727 1.00 0.00 H new ATOM 0 HD3 PRO A 48 0.451 6.448 -5.513 1.00 0.00 H new ATOM 669 N GLN A 49 -2.027 11.212 -6.326 1.00 0.00 N ATOM 670 CA GLN A 49 -3.193 12.064 -6.505 1.00 0.00 C ATOM 671 C GLN A 49 -2.863 13.204 -7.457 1.00 0.00 C ATOM 672 O GLN A 49 -3.631 13.516 -8.364 1.00 0.00 O ATOM 673 CB GLN A 49 -3.673 12.598 -5.152 1.00 0.00 C ATOM 674 CG GLN A 49 -2.547 12.842 -4.157 1.00 0.00 C ATOM 675 CD GLN A 49 -3.050 13.247 -2.786 1.00 0.00 C ATOM 676 OE1 GLN A 49 -4.243 12.798 -2.431 1.00 0.00 O flip ATOM 677 NE2 GLN A 49 -2.371 13.962 -2.051 1.00 0.00 N flip ATOM 0 H GLN A 49 -1.138 11.683 -6.495 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.001 11.477 -6.941 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -4.214 13.531 -5.311 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.380 11.889 -4.721 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.947 11.937 -4.066 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -1.890 13.622 -4.543 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -1.456 14.288 -2.361 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.723 14.229 -1.132 1.00 0.00 H new ATOM 686 N SER A 50 -1.701 13.799 -7.260 1.00 0.00 N ATOM 687 CA SER A 50 -1.201 14.805 -8.173 1.00 0.00 C ATOM 688 C SER A 50 -0.433 14.133 -9.309 1.00 0.00 C ATOM 689 O SER A 50 -0.705 14.357 -10.489 1.00 0.00 O ATOM 690 CB SER A 50 -0.282 15.749 -7.413 1.00 0.00 C ATOM 691 OG SER A 50 -0.823 16.058 -6.142 1.00 0.00 O ATOM 0 H SER A 50 -1.085 13.600 -6.472 1.00 0.00 H new ATOM 0 HA SER A 50 -2.034 15.367 -8.595 1.00 0.00 H new ATOM 0 HB2 SER A 50 0.700 15.291 -7.294 1.00 0.00 H new ATOM 0 HB3 SER A 50 -0.139 16.665 -7.986 1.00 0.00 H new ATOM 0 HG SER A 50 -0.217 16.665 -5.667 1.00 0.00 H new ATOM 697 N HIS A 51 0.502 13.266 -8.944 1.00 0.00 N ATOM 698 CA HIS A 51 1.318 12.566 -9.928 1.00 0.00 C ATOM 699 C HIS A 51 0.675 11.249 -10.285 1.00 0.00 C ATOM 700 O HIS A 51 1.206 10.180 -9.997 1.00 0.00 O ATOM 701 CB HIS A 51 2.713 12.283 -9.393 1.00 0.00 C ATOM 702 CG HIS A 51 3.449 13.491 -8.899 1.00 0.00 C ATOM 703 ND1 HIS A 51 4.485 13.416 -7.997 1.00 0.00 N ATOM 704 CD2 HIS A 51 3.303 14.806 -9.191 1.00 0.00 C ATOM 705 CE1 HIS A 51 4.944 14.628 -7.754 1.00 0.00 C ATOM 706 NE2 HIS A 51 4.245 15.488 -8.466 1.00 0.00 N ATOM 0 H HIS A 51 0.714 13.030 -7.975 1.00 0.00 H new ATOM 0 HA HIS A 51 1.394 13.209 -10.805 1.00 0.00 H new ATOM 0 HB2 HIS A 51 2.636 11.562 -8.579 1.00 0.00 H new ATOM 0 HB3 HIS A 51 3.301 11.812 -10.181 1.00 0.00 H new ATOM 0 HD2 HIS A 51 2.580 15.236 -9.868 1.00 0.00 H new ATOM 0 HE1 HIS A 51 5.755 14.874 -7.085 1.00 0.00 H new ATOM 0 HE2 HIS A 51 4.383 16.499 -8.476 1.00 0.00 H new TER 715 HIS A 51