USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0312 K(o=-0.031,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ -130:sc= -0.0172 (180deg=-0.74) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.00802 USER MOD Single : A 19 ASN : amide:sc= -0.0119 K(o=-0.012,f=-1.3) USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= -0.0938 (180deg=-0.422) USER MOD Single : A 26 LYS NZ :NH3+ 166:sc=7.89e-05 (180deg=0) USER MOD Single : A 29 TYR OH : rot 15:sc= -0.825 USER MOD Single : A 31 LYS NZ :NH3+ 171:sc= -0.0011 (180deg=-0.1) USER MOD Single : A 39 GLN : amide:sc= -0.452 X(o=-0.45,f=-0.81) USER MOD Single : A 45 SER OG : rot 180:sc= -0.23 USER MOD Single : A 48 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.109) USER MOD Single : A 50 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00176) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 THR OG1 : rot 141:sc= 0.0249 USER MOD Single : A 56 GLN :FLIP amide:sc= -2.67! C(o=-5.9!,f=-2.7!) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0022 USER MOD Single : A 62 LYS NZ :NH3+ -161:sc= -0.037 (180deg=-0.266) USER MOD Single : A 64 ASN :FLIP amide:sc= -2.85! F(o=-3.5,f=-2.8!) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 0.588 0.609 -0.470 1.00 0.00 N ATOM 2 CA LEU A 1 1.604 0.402 -1.497 1.00 0.00 C ATOM 3 C LEU A 1 1.149 -0.645 -2.508 1.00 0.00 C ATOM 4 O LEU A 1 0.508 -1.634 -2.150 1.00 0.00 O ATOM 5 CB LEU A 1 2.924 -0.030 -0.857 1.00 0.00 C ATOM 6 CG LEU A 1 4.164 0.760 -1.279 1.00 0.00 C ATOM 7 CD1 LEU A 1 4.464 0.533 -2.753 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.976 2.242 -0.993 1.00 0.00 C ATOM 0 H1 LEU A 1 0.920 1.326 0.207 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.294 0.935 -0.915 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.413 -0.286 0.031 1.00 0.00 H new ATOM 0 HA LEU A 1 1.754 1.346 -2.021 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.821 0.044 0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.091 -1.082 -1.090 1.00 0.00 H new ATOM 0 HG LEU A 1 5.014 0.404 -0.697 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.349 1.103 -3.036 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.643 -0.528 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 1 3.615 0.861 -3.352 1.00 0.00 H new ATOM 0 HD21 LEU A 1 4.868 2.788 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.115 2.613 -1.548 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.810 2.388 0.074 1.00 0.00 H new ATOM 20 N THR A 2 1.488 -0.424 -3.775 1.00 0.00 N ATOM 21 CA THR A 2 1.116 -1.348 -4.838 1.00 0.00 C ATOM 22 C THR A 2 2.313 -2.179 -5.288 1.00 0.00 C ATOM 23 O THR A 2 3.370 -1.639 -5.615 1.00 0.00 O ATOM 24 CB THR A 2 0.538 -0.602 -6.055 1.00 0.00 C ATOM 25 OG1 THR A 2 -0.535 0.251 -5.642 1.00 0.00 O ATOM 26 CG2 THR A 2 0.039 -1.583 -7.105 1.00 0.00 C ATOM 0 H THR A 2 2.020 0.388 -4.089 1.00 0.00 H new ATOM 0 HA THR A 2 0.351 -2.008 -4.429 1.00 0.00 H new ATOM 0 HB THR A 2 1.332 0.001 -6.494 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.896 0.723 -6.421 1.00 0.00 H new ATOM 0 HG21 THR A 2 -0.365 -1.032 -7.955 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.865 -2.210 -7.439 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.742 -2.210 -6.675 1.00 0.00 H new ATOM 34 N CYS A 3 2.140 -3.497 -5.302 1.00 0.00 N ATOM 35 CA CYS A 3 3.206 -4.404 -5.711 1.00 0.00 C ATOM 36 C CYS A 3 2.682 -5.454 -6.686 1.00 0.00 C ATOM 37 O CYS A 3 1.530 -5.881 -6.596 1.00 0.00 O ATOM 38 CB CYS A 3 3.819 -5.088 -4.488 1.00 0.00 C ATOM 39 SG CYS A 3 4.402 -3.935 -3.204 1.00 0.00 S ATOM 0 H CYS A 3 1.272 -3.960 -5.035 1.00 0.00 H new ATOM 0 HA CYS A 3 3.975 -3.818 -6.214 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.078 -5.758 -4.051 1.00 0.00 H new ATOM 0 HB3 CYS A 3 4.656 -5.707 -4.813 1.00 0.00 H new ATOM 44 N LEU A 4 3.534 -5.866 -7.618 1.00 0.00 N ATOM 45 CA LEU A 4 3.158 -6.867 -8.610 1.00 0.00 C ATOM 46 C LEU A 4 3.433 -8.276 -8.094 1.00 0.00 C ATOM 47 O LEU A 4 4.569 -8.616 -7.763 1.00 0.00 O ATOM 48 CB LEU A 4 3.921 -6.632 -9.915 1.00 0.00 C ATOM 49 CG LEU A 4 4.229 -5.174 -10.259 1.00 0.00 C ATOM 50 CD1 LEU A 4 5.019 -5.087 -11.556 1.00 0.00 C ATOM 51 CD2 LEU A 4 2.943 -4.367 -10.361 1.00 0.00 C ATOM 0 H LEU A 4 4.490 -5.522 -7.708 1.00 0.00 H new ATOM 0 HA LEU A 4 2.089 -6.771 -8.799 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.862 -7.179 -9.866 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.344 -7.063 -10.733 1.00 0.00 H new ATOM 0 HG LEU A 4 4.837 -4.752 -9.458 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.229 -4.042 -11.785 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.958 -5.630 -11.447 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.437 -5.526 -12.367 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.181 -3.332 -10.606 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.310 -4.788 -11.142 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.415 -4.402 -9.408 1.00 0.00 H new ATOM 63 N ILE A 5 2.385 -9.091 -8.029 1.00 0.00 N ATOM 64 CA ILE A 5 2.515 -10.464 -7.557 1.00 0.00 C ATOM 65 C ILE A 5 1.827 -11.439 -8.506 1.00 0.00 C ATOM 66 O ILE A 5 0.732 -11.172 -9.003 1.00 0.00 O ATOM 67 CB ILE A 5 1.920 -10.632 -6.146 1.00 0.00 C ATOM 68 CG1 ILE A 5 1.863 -12.113 -5.766 1.00 0.00 C ATOM 69 CG2 ILE A 5 0.534 -10.008 -6.078 1.00 0.00 C ATOM 70 CD1 ILE A 5 1.108 -12.378 -4.482 1.00 0.00 C ATOM 0 H ILE A 5 1.438 -8.824 -8.297 1.00 0.00 H new ATOM 0 HA ILE A 5 3.581 -10.687 -7.522 1.00 0.00 H new ATOM 0 HB ILE A 5 2.564 -10.118 -5.432 1.00 0.00 H new ATOM 0 HG12 ILE A 5 1.393 -12.670 -6.576 1.00 0.00 H new ATOM 0 HG13 ILE A 5 2.879 -12.494 -5.666 1.00 0.00 H new ATOM 0 HG21 ILE A 5 0.127 -10.135 -5.075 1.00 0.00 H new ATOM 0 HG22 ILE A 5 0.602 -8.945 -6.311 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -0.121 -10.496 -6.800 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.108 -13.448 -4.274 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.591 -11.849 -3.660 1.00 0.00 H new ATOM 0 HD13 ILE A 5 0.081 -12.028 -4.585 1.00 0.00 H new ATOM 82 N CYS A 6 2.475 -12.572 -8.753 1.00 0.00 N ATOM 83 CA CYS A 6 1.926 -13.590 -9.641 1.00 0.00 C ATOM 84 C CYS A 6 2.936 -14.710 -9.874 1.00 0.00 C ATOM 85 O CYS A 6 3.840 -14.602 -10.703 1.00 0.00 O ATOM 86 CB CYS A 6 1.523 -12.965 -10.978 1.00 0.00 C ATOM 87 SG CYS A 6 1.210 -14.178 -12.301 1.00 0.00 S ATOM 0 H CYS A 6 3.382 -12.809 -8.350 1.00 0.00 H new ATOM 0 HA CYS A 6 1.042 -14.015 -9.165 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.625 -12.365 -10.830 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.311 -12.285 -11.302 1.00 0.00 H new ATOM 92 N PRO A 7 2.779 -15.813 -9.127 1.00 0.00 N ATOM 93 CA PRO A 7 3.667 -16.974 -9.234 1.00 0.00 C ATOM 94 C PRO A 7 3.486 -17.723 -10.550 1.00 0.00 C ATOM 95 O PRO A 7 2.611 -18.579 -10.672 1.00 0.00 O ATOM 96 CB PRO A 7 3.242 -17.855 -8.056 1.00 0.00 C ATOM 97 CG PRO A 7 1.827 -17.473 -7.788 1.00 0.00 C ATOM 98 CD PRO A 7 1.723 -16.010 -8.120 1.00 0.00 C ATOM 0 HA PRO A 7 4.718 -16.686 -9.212 1.00 0.00 H new ATOM 0 HB2 PRO A 7 3.326 -18.913 -8.303 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.871 -17.680 -7.183 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.142 -18.061 -8.398 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.564 -17.656 -6.746 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.739 -15.756 -8.515 1.00 0.00 H new ATOM 0 HD3 PRO A 7 1.884 -15.386 -7.241 1.00 0.00 H new ATOM 106 N GLU A 8 4.318 -17.393 -11.533 1.00 0.00 N ATOM 107 CA GLU A 8 4.249 -18.034 -12.840 1.00 0.00 C ATOM 108 C GLU A 8 5.395 -17.572 -13.735 1.00 0.00 C ATOM 109 O GLU A 8 6.125 -16.640 -13.397 1.00 0.00 O ATOM 110 CB GLU A 8 2.908 -17.729 -13.512 1.00 0.00 C ATOM 111 CG GLU A 8 1.927 -18.889 -13.466 1.00 0.00 C ATOM 112 CD GLU A 8 1.115 -19.017 -14.741 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.630 -19.602 -15.716 1.00 0.00 O ATOM 114 OE2 GLU A 8 -0.035 -18.531 -14.762 1.00 0.00 O ATOM 0 H GLU A 8 5.048 -16.685 -11.448 1.00 0.00 H new ATOM 0 HA GLU A 8 4.338 -19.110 -12.693 1.00 0.00 H new ATOM 0 HB2 GLU A 8 2.457 -16.863 -13.027 1.00 0.00 H new ATOM 0 HB3 GLU A 8 3.086 -17.456 -14.552 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.474 -19.816 -13.293 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.251 -18.755 -12.621 1.00 0.00 H new ATOM 121 N LYS A 9 5.547 -18.230 -14.879 1.00 0.00 N ATOM 122 CA LYS A 9 6.603 -17.888 -15.825 1.00 0.00 C ATOM 123 C LYS A 9 6.596 -16.394 -16.131 1.00 0.00 C ATOM 124 O LYS A 9 7.422 -15.641 -15.615 1.00 0.00 O ATOM 125 CB LYS A 9 6.435 -18.686 -17.119 1.00 0.00 C ATOM 126 CG LYS A 9 7.112 -20.045 -17.089 1.00 0.00 C ATOM 127 CD LYS A 9 8.626 -19.914 -17.063 1.00 0.00 C ATOM 128 CE LYS A 9 9.204 -20.388 -15.739 1.00 0.00 C ATOM 129 NZ LYS A 9 9.418 -21.861 -15.723 1.00 0.00 N ATOM 0 H LYS A 9 4.952 -19.004 -15.174 1.00 0.00 H new ATOM 0 HA LYS A 9 7.560 -18.143 -15.371 1.00 0.00 H new ATOM 0 HB2 LYS A 9 5.372 -18.824 -17.315 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.840 -18.106 -17.948 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.779 -20.599 -16.211 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.811 -20.622 -17.963 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.057 -20.496 -17.878 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.905 -18.874 -17.231 1.00 0.00 H new ATOM 0 HE2 LYS A 9 10.151 -19.881 -15.554 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.530 -20.110 -14.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.813 -22.144 -14.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.510 -22.345 -15.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.081 -22.124 -16.480 1.00 0.00 H new ATOM 143 N ASP A 10 5.658 -15.972 -16.972 1.00 0.00 N ATOM 144 CA ASP A 10 5.542 -14.567 -17.345 1.00 0.00 C ATOM 145 C ASP A 10 4.155 -14.029 -17.010 1.00 0.00 C ATOM 146 O ASP A 10 3.206 -14.209 -17.774 1.00 0.00 O ATOM 147 CB ASP A 10 5.826 -14.388 -18.837 1.00 0.00 C ATOM 148 CG ASP A 10 5.726 -12.940 -19.276 1.00 0.00 C ATOM 149 OD1 ASP A 10 5.919 -12.047 -18.425 1.00 0.00 O ATOM 150 OD2 ASP A 10 5.455 -12.701 -20.471 1.00 0.00 O ATOM 0 H ASP A 10 4.967 -16.583 -17.408 1.00 0.00 H new ATOM 0 HA ASP A 10 6.279 -14.003 -16.773 1.00 0.00 H new ATOM 0 HB2 ASP A 10 6.824 -14.765 -19.062 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.122 -14.989 -19.413 1.00 0.00 H new ATOM 155 N CYS A 11 4.043 -13.368 -15.863 1.00 0.00 N ATOM 156 CA CYS A 11 2.771 -12.804 -15.425 1.00 0.00 C ATOM 157 C CYS A 11 2.952 -11.973 -14.158 1.00 0.00 C ATOM 158 O CYS A 11 3.688 -12.360 -13.251 1.00 0.00 O ATOM 159 CB CYS A 11 1.754 -13.920 -15.175 1.00 0.00 C ATOM 160 SG CYS A 11 0.452 -13.484 -13.978 1.00 0.00 S ATOM 0 H CYS A 11 4.818 -13.209 -15.219 1.00 0.00 H new ATOM 0 HA CYS A 11 2.399 -12.152 -16.216 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.287 -14.190 -16.122 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.281 -14.804 -14.816 1.00 0.00 H new ATOM 165 N GLN A 12 2.276 -10.830 -14.106 1.00 0.00 N ATOM 166 CA GLN A 12 2.363 -9.944 -12.951 1.00 0.00 C ATOM 167 C GLN A 12 0.990 -9.388 -12.588 1.00 0.00 C ATOM 168 O GLN A 12 0.426 -8.571 -13.316 1.00 0.00 O ATOM 169 CB GLN A 12 3.333 -8.795 -13.235 1.00 0.00 C ATOM 170 CG GLN A 12 3.015 -8.031 -14.510 1.00 0.00 C ATOM 171 CD GLN A 12 4.150 -7.126 -14.947 1.00 0.00 C ATOM 172 OE1 GLN A 12 5.323 -7.440 -14.743 1.00 0.00 O ATOM 173 NE2 GLN A 12 3.807 -5.995 -15.552 1.00 0.00 N ATOM 0 H GLN A 12 1.663 -10.496 -14.849 1.00 0.00 H new ATOM 0 HA GLN A 12 2.735 -10.524 -12.106 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.319 -8.102 -12.393 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.345 -9.194 -13.303 1.00 0.00 H new ATOM 0 HG2 GLN A 12 2.793 -8.740 -15.308 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.117 -7.433 -14.356 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.822 -5.774 -15.701 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.528 -5.347 -15.868 1.00 0.00 H new ATOM 182 N LYS A 13 0.457 -9.836 -11.456 1.00 0.00 N ATOM 183 CA LYS A 13 -0.850 -9.383 -10.994 1.00 0.00 C ATOM 184 C LYS A 13 -0.705 -8.358 -9.873 1.00 0.00 C ATOM 185 O LYS A 13 -0.223 -8.676 -8.786 1.00 0.00 O ATOM 186 CB LYS A 13 -1.681 -10.572 -10.508 1.00 0.00 C ATOM 187 CG LYS A 13 -3.061 -10.647 -11.137 1.00 0.00 C ATOM 188 CD LYS A 13 -3.620 -12.059 -11.090 1.00 0.00 C ATOM 189 CE LYS A 13 -4.139 -12.407 -9.704 1.00 0.00 C ATOM 190 NZ LYS A 13 -3.057 -12.924 -8.820 1.00 0.00 N ATOM 0 H LYS A 13 0.910 -10.512 -10.842 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.361 -8.909 -11.832 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.142 -11.494 -10.724 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -1.787 -10.512 -9.425 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.737 -9.970 -10.615 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.009 -10.310 -12.172 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.427 -12.156 -11.817 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.844 -12.768 -11.378 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.586 -11.522 -9.251 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.927 -13.155 -9.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.366 -13.812 -8.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.201 -13.099 -9.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.847 -12.222 -8.082 1.00 0.00 H new ATOM 204 N VAL A 14 -1.128 -7.127 -10.145 1.00 0.00 N ATOM 205 CA VAL A 14 -1.048 -6.056 -9.159 1.00 0.00 C ATOM 206 C VAL A 14 -1.743 -6.451 -7.861 1.00 0.00 C ATOM 207 O VAL A 14 -2.763 -7.142 -7.875 1.00 0.00 O ATOM 208 CB VAL A 14 -1.678 -4.755 -9.691 1.00 0.00 C ATOM 209 CG1 VAL A 14 -1.059 -4.369 -11.025 1.00 0.00 C ATOM 210 CG2 VAL A 14 -3.187 -4.908 -9.817 1.00 0.00 C ATOM 0 H VAL A 14 -1.529 -6.847 -11.040 1.00 0.00 H new ATOM 0 HA VAL A 14 0.010 -5.884 -8.963 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.475 -3.955 -8.979 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.516 -3.448 -11.385 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.013 -4.217 -10.898 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.229 -5.166 -11.749 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.617 -3.980 -10.194 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.414 -5.720 -10.508 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.613 -5.134 -8.839 1.00 0.00 H new ATOM 220 N HIS A 15 -1.186 -6.009 -6.739 1.00 0.00 N ATOM 221 CA HIS A 15 -1.753 -6.315 -5.430 1.00 0.00 C ATOM 222 C HIS A 15 -1.366 -5.251 -4.407 1.00 0.00 C ATOM 223 O HIS A 15 -0.184 -4.978 -4.197 1.00 0.00 O ATOM 224 CB HIS A 15 -1.282 -7.690 -4.956 1.00 0.00 C ATOM 225 CG HIS A 15 -1.643 -7.989 -3.534 1.00 0.00 C ATOM 226 ND1 HIS A 15 -0.711 -8.058 -2.519 1.00 0.00 N ATOM 227 CD2 HIS A 15 -2.842 -8.237 -2.958 1.00 0.00 C ATOM 228 CE1 HIS A 15 -1.322 -8.336 -1.381 1.00 0.00 C ATOM 229 NE2 HIS A 15 -2.616 -8.450 -1.620 1.00 0.00 N ATOM 0 H HIS A 15 -0.342 -5.437 -6.709 1.00 0.00 H new ATOM 0 HA HIS A 15 -2.839 -6.324 -5.525 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -1.714 -8.455 -5.601 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -0.200 -7.753 -5.068 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.799 -8.263 -3.458 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -0.845 -8.451 -0.419 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -3.331 -8.662 -0.924 1.00 0.00 H new ATOM 237 N THR A 16 -2.370 -4.653 -3.774 1.00 0.00 N ATOM 238 CA THR A 16 -2.136 -3.618 -2.776 1.00 0.00 C ATOM 239 C THR A 16 -1.879 -4.227 -1.402 1.00 0.00 C ATOM 240 O THR A 16 -2.731 -4.925 -0.852 1.00 0.00 O ATOM 241 CB THR A 16 -3.329 -2.649 -2.680 1.00 0.00 C ATOM 242 OG1 THR A 16 -4.179 -2.804 -3.822 1.00 0.00 O ATOM 243 CG2 THR A 16 -2.850 -1.208 -2.590 1.00 0.00 C ATOM 0 H THR A 16 -3.354 -4.868 -3.935 1.00 0.00 H new ATOM 0 HA THR A 16 -1.253 -3.065 -3.096 1.00 0.00 H new ATOM 0 HB THR A 16 -3.889 -2.886 -1.776 1.00 0.00 H new ATOM 0 HG1 THR A 16 -4.936 -2.186 -3.753 1.00 0.00 H new ATOM 0 HG21 THR A 16 -3.710 -0.542 -2.523 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.227 -1.086 -1.704 1.00 0.00 H new ATOM 0 HG23 THR A 16 -2.269 -0.962 -3.479 1.00 0.00 H new ATOM 251 N CYS A 17 -0.700 -3.958 -0.852 1.00 0.00 N ATOM 252 CA CYS A 17 -0.330 -4.480 0.459 1.00 0.00 C ATOM 253 C CYS A 17 -0.412 -3.388 1.521 1.00 0.00 C ATOM 254 O CYS A 17 0.597 -2.782 1.882 1.00 0.00 O ATOM 255 CB CYS A 17 1.083 -5.063 0.418 1.00 0.00 C ATOM 256 SG CYS A 17 1.402 -6.329 1.689 1.00 0.00 S ATOM 0 H CYS A 17 0.016 -3.381 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.034 -5.270 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.256 -5.499 -0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.802 -4.253 0.539 1.00 0.00 H new ATOM 261 N ARG A 18 -1.620 -3.143 2.019 1.00 0.00 N ATOM 262 CA ARG A 18 -1.833 -2.123 3.039 1.00 0.00 C ATOM 263 C ARG A 18 -1.796 -2.737 4.436 1.00 0.00 C ATOM 264 O ARG A 18 -2.278 -2.142 5.398 1.00 0.00 O ATOM 265 CB ARG A 18 -3.173 -1.420 2.815 1.00 0.00 C ATOM 266 CG ARG A 18 -3.384 -0.952 1.384 1.00 0.00 C ATOM 267 CD ARG A 18 -4.692 -0.191 1.234 1.00 0.00 C ATOM 268 NE ARG A 18 -4.552 1.215 1.603 1.00 0.00 N ATOM 269 CZ ARG A 18 -5.583 2.035 1.776 1.00 0.00 C ATOM 270 NH1 ARG A 18 -6.822 1.591 1.615 1.00 0.00 N ATOM 271 NH2 ARG A 18 -5.375 3.302 2.112 1.00 0.00 N ATOM 0 H ARG A 18 -2.465 -3.637 1.733 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.029 -1.391 2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -3.980 -2.099 3.089 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.239 -0.561 3.483 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.554 -0.313 1.083 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.384 -1.812 0.715 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.037 -0.263 0.202 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.455 -0.655 1.858 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.612 1.588 1.735 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.986 0.618 1.358 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -7.612 2.223 1.749 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.423 3.647 2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.167 3.931 2.245 1.00 0.00 H new ATOM 285 N ASN A 19 -1.219 -3.930 4.537 1.00 0.00 N ATOM 286 CA ASN A 19 -1.119 -4.624 5.816 1.00 0.00 C ATOM 287 C ASN A 19 -0.023 -4.012 6.683 1.00 0.00 C ATOM 288 O ASN A 19 0.583 -3.006 6.316 1.00 0.00 O ATOM 289 CB ASN A 19 -0.837 -6.111 5.592 1.00 0.00 C ATOM 290 CG ASN A 19 -1.987 -6.820 4.904 1.00 0.00 C ATOM 291 OD1 ASN A 19 -3.019 -6.215 4.612 1.00 0.00 O ATOM 292 ND2 ASN A 19 -1.815 -8.111 4.643 1.00 0.00 N ATOM 0 H ASN A 19 -0.814 -4.436 3.749 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.071 -4.516 6.335 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.066 -6.220 4.991 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.641 -6.589 6.552 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.555 -8.641 4.183 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.943 -8.572 4.903 1.00 0.00 H new ATOM 299 N GLU A 20 0.226 -4.627 7.835 1.00 0.00 N ATOM 300 CA GLU A 20 1.249 -4.143 8.754 1.00 0.00 C ATOM 301 C GLU A 20 2.592 -3.995 8.044 1.00 0.00 C ATOM 302 O GLU A 20 3.417 -3.165 8.424 1.00 0.00 O ATOM 303 CB GLU A 20 1.390 -5.095 9.943 1.00 0.00 C ATOM 304 CG GLU A 20 0.450 -4.776 11.094 1.00 0.00 C ATOM 305 CD GLU A 20 0.925 -3.601 11.926 1.00 0.00 C ATOM 306 OE1 GLU A 20 2.088 -3.181 11.752 1.00 0.00 O ATOM 307 OE2 GLU A 20 0.133 -3.101 12.752 1.00 0.00 O ATOM 0 H GLU A 20 -0.267 -5.461 8.154 1.00 0.00 H new ATOM 0 HA GLU A 20 0.940 -3.163 9.118 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.204 -6.115 9.605 1.00 0.00 H new ATOM 0 HB3 GLU A 20 2.418 -5.061 10.304 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -0.542 -4.559 10.698 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.353 -5.654 11.733 1.00 0.00 H new ATOM 314 N GLU A 21 2.801 -4.806 7.012 1.00 0.00 N ATOM 315 CA GLU A 21 4.044 -4.766 6.251 1.00 0.00 C ATOM 316 C GLU A 21 4.107 -3.517 5.377 1.00 0.00 C ATOM 317 O GLU A 21 3.227 -2.658 5.437 1.00 0.00 O ATOM 318 CB GLU A 21 4.175 -6.018 5.381 1.00 0.00 C ATOM 319 CG GLU A 21 4.285 -7.306 6.179 1.00 0.00 C ATOM 320 CD GLU A 21 2.953 -7.753 6.750 1.00 0.00 C ATOM 321 OE1 GLU A 21 2.138 -8.313 5.988 1.00 0.00 O ATOM 322 OE2 GLU A 21 2.727 -7.543 7.960 1.00 0.00 O ATOM 0 H GLU A 21 2.127 -5.498 6.684 1.00 0.00 H new ATOM 0 HA GLU A 21 4.873 -4.735 6.958 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.311 -6.083 4.720 1.00 0.00 H new ATOM 0 HB3 GLU A 21 5.055 -5.918 4.746 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.684 -8.093 5.539 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.996 -7.165 6.993 1.00 0.00 H new ATOM 329 N LYS A 22 5.154 -3.422 4.565 1.00 0.00 N ATOM 330 CA LYS A 22 5.334 -2.279 3.677 1.00 0.00 C ATOM 331 C LYS A 22 6.069 -2.689 2.405 1.00 0.00 C ATOM 332 O LYS A 22 5.708 -2.269 1.305 1.00 0.00 O ATOM 333 CB LYS A 22 6.108 -1.169 4.391 1.00 0.00 C ATOM 334 CG LYS A 22 5.330 -0.515 5.521 1.00 0.00 C ATOM 335 CD LYS A 22 6.189 0.475 6.289 1.00 0.00 C ATOM 336 CE LYS A 22 6.128 1.863 5.671 1.00 0.00 C ATOM 337 NZ LYS A 22 4.777 2.473 5.810 1.00 0.00 N ATOM 0 H LYS A 22 5.892 -4.124 4.503 1.00 0.00 H new ATOM 0 HA LYS A 22 4.348 -1.906 3.401 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.034 -1.582 4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.387 -0.406 3.664 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.458 -0.003 5.115 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.961 -1.282 6.201 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.854 0.522 7.325 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.222 0.127 6.304 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.868 2.506 6.148 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.392 1.802 4.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.858 3.509 5.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 4.165 2.140 5.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.364 2.197 6.724 1.00 0.00 H new ATOM 351 N ILE A 23 7.101 -3.511 2.562 1.00 0.00 N ATOM 352 CA ILE A 23 7.885 -3.979 1.426 1.00 0.00 C ATOM 353 C ILE A 23 7.343 -5.299 0.891 1.00 0.00 C ATOM 354 O ILE A 23 6.751 -6.086 1.631 1.00 0.00 O ATOM 355 CB ILE A 23 9.368 -4.159 1.801 1.00 0.00 C ATOM 356 CG1 ILE A 23 9.511 -5.190 2.923 1.00 0.00 C ATOM 357 CG2 ILE A 23 9.975 -2.828 2.216 1.00 0.00 C ATOM 358 CD1 ILE A 23 10.817 -5.951 2.882 1.00 0.00 C ATOM 0 H ILE A 23 7.414 -3.867 3.465 1.00 0.00 H new ATOM 0 HA ILE A 23 7.805 -3.216 0.652 1.00 0.00 H new ATOM 0 HB ILE A 23 9.907 -4.524 0.927 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.425 -4.683 3.884 1.00 0.00 H new ATOM 0 HG13 ILE A 23 8.685 -5.899 2.862 1.00 0.00 H new ATOM 0 HG21 ILE A 23 11.023 -2.972 2.478 1.00 0.00 H new ATOM 0 HG22 ILE A 23 9.901 -2.121 1.390 1.00 0.00 H new ATOM 0 HG23 ILE A 23 9.436 -2.435 3.078 1.00 0.00 H new ATOM 0 HD11 ILE A 23 10.849 -6.664 3.706 1.00 0.00 H new ATOM 0 HD12 ILE A 23 10.897 -6.486 1.936 1.00 0.00 H new ATOM 0 HD13 ILE A 23 11.648 -5.252 2.974 1.00 0.00 H new ATOM 370 N CYS A 24 7.550 -5.538 -0.400 1.00 0.00 N ATOM 371 CA CYS A 24 7.084 -6.765 -1.036 1.00 0.00 C ATOM 372 C CYS A 24 8.257 -7.571 -1.588 1.00 0.00 C ATOM 373 O CYS A 24 9.062 -7.062 -2.368 1.00 0.00 O ATOM 374 CB CYS A 24 6.101 -6.438 -2.161 1.00 0.00 C ATOM 375 SG CYS A 24 4.798 -5.255 -1.691 1.00 0.00 S ATOM 0 H CYS A 24 8.038 -4.898 -1.027 1.00 0.00 H new ATOM 0 HA CYS A 24 6.576 -7.366 -0.282 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.656 -6.033 -3.007 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.633 -7.362 -2.500 1.00 0.00 H new ATOM 380 N VAL A 25 8.346 -8.832 -1.177 1.00 0.00 N ATOM 381 CA VAL A 25 9.418 -9.710 -1.631 1.00 0.00 C ATOM 382 C VAL A 25 8.880 -11.087 -2.004 1.00 0.00 C ATOM 383 O VAL A 25 7.917 -11.572 -1.410 1.00 0.00 O ATOM 384 CB VAL A 25 10.506 -9.870 -0.552 1.00 0.00 C ATOM 385 CG1 VAL A 25 9.900 -10.383 0.746 1.00 0.00 C ATOM 386 CG2 VAL A 25 11.606 -10.801 -1.040 1.00 0.00 C ATOM 0 H VAL A 25 7.689 -9.268 -0.531 1.00 0.00 H new ATOM 0 HA VAL A 25 9.857 -9.244 -2.513 1.00 0.00 H new ATOM 0 HB VAL A 25 10.947 -8.892 -0.358 1.00 0.00 H new ATOM 0 HG11 VAL A 25 10.684 -10.490 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.151 -9.676 1.102 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.431 -11.351 0.571 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.366 -10.903 -0.266 1.00 0.00 H new ATOM 0 HG22 VAL A 25 11.182 -11.780 -1.263 1.00 0.00 H new ATOM 0 HG23 VAL A 25 12.059 -10.388 -1.941 1.00 0.00 H new ATOM 396 N LYS A 26 9.509 -11.713 -2.992 1.00 0.00 N ATOM 397 CA LYS A 26 9.097 -13.036 -3.445 1.00 0.00 C ATOM 398 C LYS A 26 10.305 -13.947 -3.637 1.00 0.00 C ATOM 399 O LYS A 26 11.381 -13.493 -4.028 1.00 0.00 O ATOM 400 CB LYS A 26 8.314 -12.928 -4.756 1.00 0.00 C ATOM 401 CG LYS A 26 8.270 -14.223 -5.547 1.00 0.00 C ATOM 402 CD LYS A 26 7.408 -14.088 -6.791 1.00 0.00 C ATOM 403 CE LYS A 26 8.238 -13.702 -8.006 1.00 0.00 C ATOM 404 NZ LYS A 26 8.758 -14.898 -8.725 1.00 0.00 N ATOM 0 H LYS A 26 10.307 -11.325 -3.495 1.00 0.00 H new ATOM 0 HA LYS A 26 8.455 -13.470 -2.679 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.294 -12.612 -4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.762 -12.150 -5.374 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.282 -14.510 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.879 -15.022 -4.917 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.896 -15.031 -6.984 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.638 -13.335 -6.621 1.00 0.00 H new ATOM 0 HE2 LYS A 26 7.630 -13.105 -8.686 1.00 0.00 H new ATOM 0 HE3 LYS A 26 9.073 -13.076 -7.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 9.110 -14.614 -9.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.534 -15.322 -8.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.994 -15.594 -8.839 1.00 0.00 H new ATOM 418 N ARG A 27 10.120 -15.234 -3.361 1.00 0.00 N ATOM 419 CA ARG A 27 11.195 -16.208 -3.503 1.00 0.00 C ATOM 420 C ARG A 27 10.727 -17.422 -4.301 1.00 0.00 C ATOM 421 O ARG A 27 9.640 -17.950 -4.067 1.00 0.00 O ATOM 422 CB ARG A 27 11.695 -16.652 -2.127 1.00 0.00 C ATOM 423 CG ARG A 27 11.770 -15.522 -1.113 1.00 0.00 C ATOM 424 CD ARG A 27 12.294 -16.011 0.228 1.00 0.00 C ATOM 425 NE ARG A 27 11.863 -15.155 1.330 1.00 0.00 N ATOM 426 CZ ARG A 27 12.028 -15.466 2.611 1.00 0.00 C ATOM 427 NH1 ARG A 27 12.612 -16.607 2.949 1.00 0.00 N ATOM 428 NH2 ARG A 27 11.609 -14.634 3.556 1.00 0.00 N ATOM 0 H ARG A 27 9.236 -15.626 -3.038 1.00 0.00 H new ATOM 0 HA ARG A 27 12.013 -15.732 -4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.035 -17.430 -1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.684 -17.098 -2.235 1.00 0.00 H new ATOM 0 HG2 ARG A 27 12.419 -14.733 -1.493 1.00 0.00 H new ATOM 0 HG3 ARG A 27 10.781 -15.084 -0.981 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.947 -17.029 0.403 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.383 -16.046 0.201 1.00 0.00 H new ATOM 0 HE ARG A 27 11.410 -14.269 1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 27 12.936 -17.248 2.225 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.738 -16.844 3.933 1.00 0.00 H new ATOM 0 HH21 ARG A 27 11.160 -13.755 3.299 1.00 0.00 H new ATOM 0 HH22 ARG A 27 11.736 -14.874 4.539 1.00 0.00 H new ATOM 442 N PHE A 28 11.555 -17.858 -5.244 1.00 0.00 N ATOM 443 CA PHE A 28 11.226 -19.008 -6.079 1.00 0.00 C ATOM 444 C PHE A 28 12.434 -19.926 -6.241 1.00 0.00 C ATOM 445 O PHE A 28 13.576 -19.506 -6.051 1.00 0.00 O ATOM 446 CB PHE A 28 10.735 -18.545 -7.452 1.00 0.00 C ATOM 447 CG PHE A 28 11.808 -17.910 -8.289 1.00 0.00 C ATOM 448 CD1 PHE A 28 12.629 -18.686 -9.092 1.00 0.00 C ATOM 449 CD2 PHE A 28 11.997 -16.537 -8.273 1.00 0.00 C ATOM 450 CE1 PHE A 28 13.617 -18.105 -9.864 1.00 0.00 C ATOM 451 CE2 PHE A 28 12.983 -15.951 -9.044 1.00 0.00 C ATOM 452 CZ PHE A 28 13.795 -16.736 -9.839 1.00 0.00 C ATOM 0 H PHE A 28 12.459 -17.433 -5.450 1.00 0.00 H new ATOM 0 HA PHE A 28 10.430 -19.567 -5.586 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.324 -19.400 -7.989 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.921 -17.832 -7.317 1.00 0.00 H new ATOM 0 HD1 PHE A 28 12.495 -19.757 -9.115 1.00 0.00 H new ATOM 0 HD2 PHE A 28 11.367 -15.918 -7.651 1.00 0.00 H new ATOM 0 HE1 PHE A 28 14.249 -18.721 -10.486 1.00 0.00 H new ATOM 0 HE2 PHE A 28 13.119 -14.880 -9.025 1.00 0.00 H new ATOM 0 HZ PHE A 28 14.568 -16.280 -10.440 1.00 0.00 H new ATOM 462 N TYR A 29 12.173 -21.180 -6.592 1.00 0.00 N ATOM 463 CA TYR A 29 13.237 -22.159 -6.777 1.00 0.00 C ATOM 464 C TYR A 29 13.120 -22.841 -8.136 1.00 0.00 C ATOM 465 O TYR A 29 12.022 -23.177 -8.582 1.00 0.00 O ATOM 466 CB TYR A 29 13.195 -23.206 -5.663 1.00 0.00 C ATOM 467 CG TYR A 29 14.561 -23.705 -5.248 1.00 0.00 C ATOM 468 CD1 TYR A 29 15.237 -24.651 -6.007 1.00 0.00 C ATOM 469 CD2 TYR A 29 15.176 -23.228 -4.097 1.00 0.00 C ATOM 470 CE1 TYR A 29 16.485 -25.110 -5.632 1.00 0.00 C ATOM 471 CE2 TYR A 29 16.424 -23.679 -3.714 1.00 0.00 C ATOM 472 CZ TYR A 29 17.074 -24.621 -4.484 1.00 0.00 C ATOM 473 OH TYR A 29 18.318 -25.074 -4.107 1.00 0.00 O ATOM 0 H TYR A 29 11.233 -21.543 -6.754 1.00 0.00 H new ATOM 0 HA TYR A 29 14.191 -21.633 -6.736 1.00 0.00 H new ATOM 0 HB2 TYR A 29 12.694 -22.780 -4.794 1.00 0.00 H new ATOM 0 HB3 TYR A 29 12.594 -24.053 -5.994 1.00 0.00 H new ATOM 0 HD1 TYR A 29 14.779 -25.035 -6.907 1.00 0.00 H new ATOM 0 HD2 TYR A 29 14.669 -22.492 -3.491 1.00 0.00 H new ATOM 0 HE1 TYR A 29 16.996 -25.847 -6.234 1.00 0.00 H new ATOM 0 HE2 TYR A 29 16.888 -23.296 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 29 18.738 -25.540 -4.860 1.00 0.00 H new ATOM 483 N ASP A 30 14.259 -23.044 -8.790 1.00 0.00 N ATOM 484 CA ASP A 30 14.286 -23.688 -10.098 1.00 0.00 C ATOM 485 C ASP A 30 15.426 -24.697 -10.183 1.00 0.00 C ATOM 486 O ASP A 30 16.592 -24.352 -9.987 1.00 0.00 O ATOM 487 CB ASP A 30 14.432 -22.640 -11.203 1.00 0.00 C ATOM 488 CG ASP A 30 15.816 -22.023 -11.236 1.00 0.00 C ATOM 489 OD1 ASP A 30 16.265 -21.518 -10.186 1.00 0.00 O ATOM 490 OD2 ASP A 30 16.450 -22.045 -12.312 1.00 0.00 O ATOM 0 H ASP A 30 15.176 -22.772 -8.435 1.00 0.00 H new ATOM 0 HA ASP A 30 13.344 -24.219 -10.234 1.00 0.00 H new ATOM 0 HB2 ASP A 30 14.220 -23.101 -12.168 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.691 -21.855 -11.055 1.00 0.00 H new ATOM 495 N LYS A 31 15.083 -25.947 -10.476 1.00 0.00 N ATOM 496 CA LYS A 31 16.077 -27.008 -10.588 1.00 0.00 C ATOM 497 C LYS A 31 15.494 -28.227 -11.297 1.00 0.00 C ATOM 498 O LYS A 31 14.289 -28.302 -11.532 1.00 0.00 O ATOM 499 CB LYS A 31 16.585 -27.407 -9.200 1.00 0.00 C ATOM 500 CG LYS A 31 18.077 -27.686 -9.157 1.00 0.00 C ATOM 501 CD LYS A 31 18.658 -27.402 -7.782 1.00 0.00 C ATOM 502 CE LYS A 31 20.153 -27.683 -7.739 1.00 0.00 C ATOM 503 NZ LYS A 31 20.920 -26.733 -8.591 1.00 0.00 N ATOM 0 H LYS A 31 14.123 -26.250 -10.640 1.00 0.00 H new ATOM 0 HA LYS A 31 16.911 -26.630 -11.179 1.00 0.00 H new ATOM 0 HB2 LYS A 31 16.352 -26.610 -8.494 1.00 0.00 H new ATOM 0 HB3 LYS A 31 16.048 -28.295 -8.867 1.00 0.00 H new ATOM 0 HG2 LYS A 31 18.261 -28.727 -9.423 1.00 0.00 H new ATOM 0 HG3 LYS A 31 18.584 -27.072 -9.901 1.00 0.00 H new ATOM 0 HD2 LYS A 31 18.475 -26.361 -7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 31 18.150 -28.015 -7.038 1.00 0.00 H new ATOM 0 HE2 LYS A 31 20.506 -27.615 -6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 31 20.341 -28.703 -8.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 21.938 -26.857 -8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 20.713 -26.920 -9.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 20.645 -25.758 -8.357 1.00 0.00 H new ATOM 574 N TRP A 36 9.634 -25.600 -11.116 1.00 0.00 N ATOM 575 CA TRP A 36 9.690 -24.166 -10.854 1.00 0.00 C ATOM 576 C TRP A 36 8.566 -23.741 -9.915 1.00 0.00 C ATOM 577 O TRP A 36 7.388 -23.848 -10.254 1.00 0.00 O ATOM 578 CB TRP A 36 9.600 -23.383 -12.164 1.00 0.00 C ATOM 579 CG TRP A 36 9.691 -21.899 -11.976 1.00 0.00 C ATOM 580 CD1 TRP A 36 8.738 -21.081 -11.438 1.00 0.00 C ATOM 581 CD2 TRP A 36 10.793 -21.056 -12.328 1.00 0.00 C ATOM 582 NE1 TRP A 36 9.182 -19.781 -11.434 1.00 0.00 N ATOM 583 CE2 TRP A 36 10.441 -19.739 -11.974 1.00 0.00 C ATOM 584 CE3 TRP A 36 12.045 -21.286 -12.906 1.00 0.00 C ATOM 585 CZ2 TRP A 36 11.294 -18.659 -12.181 1.00 0.00 C ATOM 586 CZ3 TRP A 36 12.891 -20.213 -13.111 1.00 0.00 C ATOM 587 CH2 TRP A 36 12.514 -18.913 -12.748 1.00 0.00 C ATOM 0 HA TRP A 36 10.643 -23.946 -10.373 1.00 0.00 H new ATOM 0 HB2 TRP A 36 10.400 -23.708 -12.829 1.00 0.00 H new ATOM 0 HB3 TRP A 36 8.658 -23.622 -12.658 1.00 0.00 H new ATOM 0 HD1 TRP A 36 7.777 -21.408 -11.070 1.00 0.00 H new ATOM 0 HE1 TRP A 36 8.659 -18.977 -11.086 1.00 0.00 H new ATOM 0 HE3 TRP A 36 12.346 -22.284 -13.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 11.004 -17.656 -11.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 13.860 -20.379 -13.559 1.00 0.00 H new ATOM 0 HH2 TRP A 36 13.199 -18.096 -12.919 1.00 0.00 H new ATOM 598 N ARG A 37 8.939 -23.258 -8.734 1.00 0.00 N ATOM 599 CA ARG A 37 7.961 -22.818 -7.746 1.00 0.00 C ATOM 600 C ARG A 37 8.319 -21.436 -7.206 1.00 0.00 C ATOM 601 O ARG A 37 9.471 -21.171 -6.867 1.00 0.00 O ATOM 602 CB ARG A 37 7.880 -23.822 -6.595 1.00 0.00 C ATOM 603 CG ARG A 37 7.248 -25.148 -6.986 1.00 0.00 C ATOM 604 CD ARG A 37 7.115 -26.076 -5.789 1.00 0.00 C ATOM 605 NE ARG A 37 5.894 -25.819 -5.030 1.00 0.00 N ATOM 606 CZ ARG A 37 5.709 -26.223 -3.778 1.00 0.00 C ATOM 607 NH1 ARG A 37 6.660 -26.897 -3.148 1.00 0.00 N ATOM 608 NH2 ARG A 37 4.570 -25.950 -3.154 1.00 0.00 N ATOM 0 H ARG A 37 9.910 -23.162 -8.438 1.00 0.00 H new ATOM 0 HA ARG A 37 6.989 -22.758 -8.235 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.884 -24.006 -6.214 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.306 -23.382 -5.780 1.00 0.00 H new ATOM 0 HG2 ARG A 37 6.264 -24.969 -7.420 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.853 -25.628 -7.755 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.118 -27.111 -6.131 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.980 -25.953 -5.137 1.00 0.00 H new ATOM 0 HE ARG A 37 5.143 -25.301 -5.486 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.537 -27.107 -3.624 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.515 -27.206 -2.187 1.00 0.00 H new ATOM 0 HH21 ARG A 37 3.837 -25.430 -3.636 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.428 -26.260 -2.193 1.00 0.00 H new ATOM 622 N ALA A 38 7.322 -20.560 -7.130 1.00 0.00 N ATOM 623 CA ALA A 38 7.531 -19.207 -6.630 1.00 0.00 C ATOM 624 C ALA A 38 6.534 -18.869 -5.527 1.00 0.00 C ATOM 625 O ALA A 38 5.452 -19.451 -5.457 1.00 0.00 O ATOM 626 CB ALA A 38 7.423 -18.202 -7.767 1.00 0.00 C ATOM 0 H ALA A 38 6.362 -20.763 -7.408 1.00 0.00 H new ATOM 0 HA ALA A 38 8.534 -19.154 -6.206 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.581 -17.196 -7.379 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.178 -18.423 -8.521 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.432 -18.266 -8.216 1.00 0.00 H new ATOM 632 N GLN A 39 6.907 -17.927 -4.667 1.00 0.00 N ATOM 633 CA GLN A 39 6.045 -17.514 -3.566 1.00 0.00 C ATOM 634 C GLN A 39 6.334 -16.073 -3.159 1.00 0.00 C ATOM 635 O GLN A 39 7.457 -15.737 -2.782 1.00 0.00 O ATOM 636 CB GLN A 39 6.235 -18.443 -2.365 1.00 0.00 C ATOM 637 CG GLN A 39 5.309 -19.649 -2.377 1.00 0.00 C ATOM 638 CD GLN A 39 5.995 -20.906 -2.873 1.00 0.00 C ATOM 639 OE1 GLN A 39 5.516 -21.564 -3.798 1.00 0.00 O ATOM 640 NE2 GLN A 39 7.123 -21.247 -2.261 1.00 0.00 N ATOM 0 H GLN A 39 7.800 -17.436 -4.711 1.00 0.00 H new ATOM 0 HA GLN A 39 5.011 -17.576 -3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 39 7.268 -18.789 -2.344 1.00 0.00 H new ATOM 0 HB3 GLN A 39 6.069 -17.877 -1.448 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.929 -19.820 -1.370 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.448 -19.435 -3.011 1.00 0.00 H new ATOM 0 HE21 GLN A 39 7.484 -20.673 -1.499 1.00 0.00 H new ATOM 0 HE22 GLN A 39 7.629 -22.083 -2.553 1.00 0.00 H new ATOM 649 N ARG A 40 5.314 -15.225 -3.239 1.00 0.00 N ATOM 650 CA ARG A 40 5.459 -13.819 -2.881 1.00 0.00 C ATOM 651 C ARG A 40 5.010 -13.575 -1.443 1.00 0.00 C ATOM 652 O ARG A 40 4.367 -14.426 -0.830 1.00 0.00 O ATOM 653 CB ARG A 40 4.648 -12.941 -3.836 1.00 0.00 C ATOM 654 CG ARG A 40 5.096 -11.489 -3.856 1.00 0.00 C ATOM 655 CD ARG A 40 5.222 -10.965 -5.279 1.00 0.00 C ATOM 656 NE ARG A 40 6.598 -10.606 -5.610 1.00 0.00 N ATOM 657 CZ ARG A 40 7.078 -10.601 -6.848 1.00 0.00 C ATOM 658 NH1 ARG A 40 6.297 -10.933 -7.867 1.00 0.00 N ATOM 659 NH2 ARG A 40 8.342 -10.263 -7.070 1.00 0.00 N ATOM 0 H ARG A 40 4.378 -15.487 -3.549 1.00 0.00 H new ATOM 0 HA ARG A 40 6.514 -13.556 -2.964 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.723 -13.350 -4.844 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.597 -12.984 -3.552 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.381 -10.879 -3.304 1.00 0.00 H new ATOM 0 HG3 ARG A 40 6.055 -11.396 -3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.867 -11.723 -5.977 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.580 -10.093 -5.402 1.00 0.00 H new ATOM 0 HE ARG A 40 7.225 -10.345 -4.849 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.325 -11.193 -7.701 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.668 -10.928 -8.817 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.946 -10.007 -6.289 1.00 0.00 H new ATOM 0 HH22 ARG A 40 8.709 -10.260 -8.022 1.00 0.00 H new ATOM 673 N GLY A 41 5.355 -12.406 -0.911 1.00 0.00 N ATOM 674 CA GLY A 41 4.980 -12.072 0.450 1.00 0.00 C ATOM 675 C GLY A 41 5.468 -10.697 0.865 1.00 0.00 C ATOM 676 O GLY A 41 6.505 -10.230 0.393 1.00 0.00 O ATOM 0 H GLY A 41 5.887 -11.685 -1.398 1.00 0.00 H new ATOM 0 HA2 GLY A 41 3.895 -12.113 0.545 1.00 0.00 H new ATOM 0 HA3 GLY A 41 5.388 -12.820 1.130 1.00 0.00 H new ATOM 680 N CYS A 42 4.718 -10.047 1.749 1.00 0.00 N ATOM 681 CA CYS A 42 5.078 -8.717 2.226 1.00 0.00 C ATOM 682 C CYS A 42 5.925 -8.804 3.492 1.00 0.00 C ATOM 683 O CYS A 42 6.045 -9.868 4.099 1.00 0.00 O ATOM 684 CB CYS A 42 3.818 -7.892 2.497 1.00 0.00 C ATOM 685 SG CYS A 42 2.826 -7.538 1.011 1.00 0.00 S ATOM 0 H CYS A 42 3.857 -10.420 2.149 1.00 0.00 H new ATOM 0 HA CYS A 42 5.666 -8.226 1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.196 -8.424 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.107 -6.949 2.961 1.00 0.00 H new ATOM 690 N ALA A 43 6.511 -7.677 3.884 1.00 0.00 N ATOM 691 CA ALA A 43 7.345 -7.625 5.078 1.00 0.00 C ATOM 692 C ALA A 43 7.777 -6.195 5.383 1.00 0.00 C ATOM 693 O ALA A 43 7.282 -5.243 4.779 1.00 0.00 O ATOM 694 CB ALA A 43 8.562 -8.523 4.911 1.00 0.00 C ATOM 0 H ALA A 43 6.423 -6.788 3.392 1.00 0.00 H new ATOM 0 HA ALA A 43 6.755 -7.986 5.920 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.176 -8.474 5.810 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.236 -9.551 4.749 1.00 0.00 H new ATOM 0 HB3 ALA A 43 9.146 -8.188 4.054 1.00 0.00 H new ATOM 700 N VAL A 44 8.705 -6.050 6.324 1.00 0.00 N ATOM 701 CA VAL A 44 9.204 -4.736 6.710 1.00 0.00 C ATOM 702 C VAL A 44 10.723 -4.668 6.589 1.00 0.00 C ATOM 703 O VAL A 44 11.327 -3.620 6.815 1.00 0.00 O ATOM 704 CB VAL A 44 8.799 -4.382 8.153 1.00 0.00 C ATOM 705 CG1 VAL A 44 7.365 -3.879 8.197 1.00 0.00 C ATOM 706 CG2 VAL A 44 8.979 -5.586 9.066 1.00 0.00 C ATOM 0 H VAL A 44 9.126 -6.827 6.833 1.00 0.00 H new ATOM 0 HA VAL A 44 8.755 -4.014 6.028 1.00 0.00 H new ATOM 0 HB VAL A 44 9.449 -3.583 8.510 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.097 -3.634 9.225 1.00 0.00 H new ATOM 0 HG12 VAL A 44 7.273 -2.988 7.576 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.696 -4.654 7.822 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.688 -5.319 10.082 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.354 -6.406 8.714 1.00 0.00 H new ATOM 0 HG23 VAL A 44 10.024 -5.896 9.057 1.00 0.00 H new ATOM 716 N SER A 45 11.333 -5.793 6.230 1.00 0.00 N ATOM 717 CA SER A 45 12.782 -5.863 6.081 1.00 0.00 C ATOM 718 C SER A 45 13.175 -6.957 5.093 1.00 0.00 C ATOM 719 O SER A 45 12.839 -8.127 5.278 1.00 0.00 O ATOM 720 CB SER A 45 13.443 -6.123 7.437 1.00 0.00 C ATOM 721 OG SER A 45 12.927 -5.253 8.430 1.00 0.00 O ATOM 0 H SER A 45 10.846 -6.668 6.037 1.00 0.00 H new ATOM 0 HA SER A 45 13.129 -4.906 5.693 1.00 0.00 H new ATOM 0 HB2 SER A 45 13.277 -7.158 7.734 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.521 -5.985 7.352 1.00 0.00 H new ATOM 0 HG SER A 45 13.364 -5.440 9.287 1.00 0.00 H new ATOM 727 N CYS A 46 13.889 -6.567 4.042 1.00 0.00 N ATOM 728 CA CYS A 46 14.329 -7.512 3.023 1.00 0.00 C ATOM 729 C CYS A 46 15.044 -8.702 3.657 1.00 0.00 C ATOM 730 O CYS A 46 16.159 -8.589 4.165 1.00 0.00 O ATOM 731 CB CYS A 46 15.255 -6.820 2.022 1.00 0.00 C ATOM 732 SG CYS A 46 15.565 -7.783 0.507 1.00 0.00 S ATOM 0 H CYS A 46 14.175 -5.602 3.874 1.00 0.00 H new ATOM 0 HA CYS A 46 13.447 -7.879 2.498 1.00 0.00 H new ATOM 0 HB2 CYS A 46 14.821 -5.859 1.746 1.00 0.00 H new ATOM 0 HB3 CYS A 46 16.208 -6.612 2.509 1.00 0.00 H new ATOM 737 N PRO A 47 14.388 -9.872 3.626 1.00 0.00 N ATOM 738 CA PRO A 47 14.942 -11.105 4.192 1.00 0.00 C ATOM 739 C PRO A 47 16.122 -11.634 3.385 1.00 0.00 C ATOM 740 O PRO A 47 16.622 -10.962 2.483 1.00 0.00 O ATOM 741 CB PRO A 47 13.767 -12.084 4.127 1.00 0.00 C ATOM 742 CG PRO A 47 12.912 -11.577 3.017 1.00 0.00 C ATOM 743 CD PRO A 47 13.055 -10.080 3.036 1.00 0.00 C ATOM 0 HA PRO A 47 15.332 -10.952 5.198 1.00 0.00 H new ATOM 0 HB2 PRO A 47 14.109 -13.100 3.931 1.00 0.00 H new ATOM 0 HB3 PRO A 47 13.219 -12.108 5.069 1.00 0.00 H new ATOM 0 HG2 PRO A 47 13.232 -11.988 2.059 1.00 0.00 H new ATOM 0 HG3 PRO A 47 11.872 -11.872 3.159 1.00 0.00 H new ATOM 0 HD2 PRO A 47 12.989 -9.657 2.033 1.00 0.00 H new ATOM 0 HD3 PRO A 47 12.274 -9.609 3.633 1.00 0.00 H new ATOM 751 N LYS A 48 16.563 -12.844 3.714 1.00 0.00 N ATOM 752 CA LYS A 48 17.684 -13.465 3.019 1.00 0.00 C ATOM 753 C LYS A 48 17.351 -14.900 2.623 1.00 0.00 C ATOM 754 O LYS A 48 16.348 -15.459 3.066 1.00 0.00 O ATOM 755 CB LYS A 48 18.933 -13.446 3.903 1.00 0.00 C ATOM 756 CG LYS A 48 19.006 -14.607 4.879 1.00 0.00 C ATOM 757 CD LYS A 48 17.811 -14.622 5.818 1.00 0.00 C ATOM 758 CE LYS A 48 18.163 -15.251 7.157 1.00 0.00 C ATOM 759 NZ LYS A 48 18.777 -16.597 6.993 1.00 0.00 N ATOM 0 H LYS A 48 16.161 -13.414 4.458 1.00 0.00 H new ATOM 0 HA LYS A 48 17.879 -12.892 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 48 19.818 -13.461 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 48 18.958 -12.511 4.462 1.00 0.00 H new ATOM 0 HG2 LYS A 48 19.048 -15.546 4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 48 19.926 -14.538 5.460 1.00 0.00 H new ATOM 0 HD2 LYS A 48 17.457 -13.603 5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.993 -15.176 5.358 1.00 0.00 H new ATOM 0 HE2 LYS A 48 18.853 -14.600 7.694 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.263 -15.334 7.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.831 -17.069 7.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.195 -17.168 6.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 19.734 -16.496 6.599 1.00 0.00 H new ATOM 773 N ALA A 49 18.199 -15.491 1.787 1.00 0.00 N ATOM 774 CA ALA A 49 17.996 -16.861 1.335 1.00 0.00 C ATOM 775 C ALA A 49 19.306 -17.485 0.866 1.00 0.00 C ATOM 776 O ALA A 49 20.318 -16.797 0.726 1.00 0.00 O ATOM 777 CB ALA A 49 16.961 -16.901 0.220 1.00 0.00 C ATOM 0 H ALA A 49 19.033 -15.042 1.409 1.00 0.00 H new ATOM 0 HA ALA A 49 17.628 -17.445 2.179 1.00 0.00 H new ATOM 0 HB1 ALA A 49 16.819 -17.931 -0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 49 16.015 -16.504 0.587 1.00 0.00 H new ATOM 0 HB3 ALA A 49 17.307 -16.297 -0.619 1.00 0.00 H new ATOM 783 N LYS A 50 19.282 -18.791 0.625 1.00 0.00 N ATOM 784 CA LYS A 50 20.467 -19.508 0.171 1.00 0.00 C ATOM 785 C LYS A 50 20.893 -19.034 -1.215 1.00 0.00 C ATOM 786 O LYS A 50 20.111 -18.446 -1.963 1.00 0.00 O ATOM 787 CB LYS A 50 20.198 -21.015 0.145 1.00 0.00 C ATOM 788 CG LYS A 50 20.368 -21.686 1.497 1.00 0.00 C ATOM 789 CD LYS A 50 21.820 -21.676 1.946 1.00 0.00 C ATOM 790 CE LYS A 50 21.997 -22.393 3.276 1.00 0.00 C ATOM 791 NZ LYS A 50 21.455 -21.597 4.412 1.00 0.00 N ATOM 0 H LYS A 50 18.453 -19.375 0.737 1.00 0.00 H new ATOM 0 HA LYS A 50 21.276 -19.301 0.871 1.00 0.00 H new ATOM 0 HB2 LYS A 50 19.183 -21.188 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 50 20.873 -21.484 -0.571 1.00 0.00 H new ATOM 0 HG2 LYS A 50 19.754 -21.174 2.238 1.00 0.00 H new ATOM 0 HG3 LYS A 50 20.010 -22.714 1.441 1.00 0.00 H new ATOM 0 HD2 LYS A 50 22.440 -22.155 1.188 1.00 0.00 H new ATOM 0 HD3 LYS A 50 22.167 -20.647 2.037 1.00 0.00 H new ATOM 0 HE2 LYS A 50 21.494 -23.359 3.237 1.00 0.00 H new ATOM 0 HE3 LYS A 50 23.056 -22.591 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 21.610 -22.112 5.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 21.940 -20.678 4.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 20.436 -21.444 4.274 1.00 0.00 H new ATOM 805 N PRO A 51 22.160 -19.294 -1.567 1.00 0.00 N ATOM 806 CA PRO A 51 22.718 -18.903 -2.865 1.00 0.00 C ATOM 807 C PRO A 51 22.128 -19.712 -4.016 1.00 0.00 C ATOM 808 O PRO A 51 22.378 -19.419 -5.184 1.00 0.00 O ATOM 809 CB PRO A 51 24.212 -19.199 -2.714 1.00 0.00 C ATOM 810 CG PRO A 51 24.284 -20.262 -1.672 1.00 0.00 C ATOM 811 CD PRO A 51 23.147 -19.991 -0.725 1.00 0.00 C ATOM 0 HA PRO A 51 22.499 -17.863 -3.106 1.00 0.00 H new ATOM 0 HB2 PRO A 51 24.646 -19.537 -3.655 1.00 0.00 H new ATOM 0 HB3 PRO A 51 24.763 -18.309 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 51 24.193 -21.252 -2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 51 25.241 -20.234 -1.151 1.00 0.00 H new ATOM 0 HD2 PRO A 51 22.741 -20.914 -0.310 1.00 0.00 H new ATOM 0 HD3 PRO A 51 23.463 -19.375 0.117 1.00 0.00 H new ATOM 819 N ASN A 52 21.345 -20.731 -3.677 1.00 0.00 N ATOM 820 CA ASN A 52 20.720 -21.582 -4.683 1.00 0.00 C ATOM 821 C ASN A 52 19.374 -21.012 -5.118 1.00 0.00 C ATOM 822 O ASN A 52 19.097 -20.890 -6.311 1.00 0.00 O ATOM 823 CB ASN A 52 20.533 -22.999 -4.137 1.00 0.00 C ATOM 824 CG ASN A 52 21.844 -23.756 -4.032 1.00 0.00 C ATOM 825 OD1 ASN A 52 22.268 -24.418 -4.978 1.00 0.00 O ATOM 826 ND2 ASN A 52 22.491 -23.659 -2.876 1.00 0.00 N ATOM 0 H ASN A 52 21.128 -20.987 -2.714 1.00 0.00 H new ATOM 0 HA ASN A 52 21.377 -21.618 -5.552 1.00 0.00 H new ATOM 0 HB2 ASN A 52 20.066 -22.948 -3.153 1.00 0.00 H new ATOM 0 HB3 ASN A 52 19.850 -23.548 -4.785 1.00 0.00 H new ATOM 0 HD21 ASN A 52 23.378 -24.145 -2.746 1.00 0.00 H new ATOM 0 HD22 ASN A 52 22.101 -23.098 -2.119 1.00 0.00 H new ATOM 833 N GLU A 53 18.541 -20.663 -4.142 1.00 0.00 N ATOM 834 CA GLU A 53 17.224 -20.106 -4.425 1.00 0.00 C ATOM 835 C GLU A 53 17.336 -18.663 -4.910 1.00 0.00 C ATOM 836 O GLU A 53 18.417 -18.073 -4.896 1.00 0.00 O ATOM 837 CB GLU A 53 16.340 -20.168 -3.177 1.00 0.00 C ATOM 838 CG GLU A 53 16.964 -19.515 -1.956 1.00 0.00 C ATOM 839 CD GLU A 53 16.874 -20.386 -0.718 1.00 0.00 C ATOM 840 OE1 GLU A 53 16.998 -21.621 -0.853 1.00 0.00 O ATOM 841 OE2 GLU A 53 16.679 -19.833 0.384 1.00 0.00 O ATOM 0 H GLU A 53 18.755 -20.756 -3.149 1.00 0.00 H new ATOM 0 HA GLU A 53 16.768 -20.703 -5.215 1.00 0.00 H new ATOM 0 HB2 GLU A 53 15.388 -19.682 -3.392 1.00 0.00 H new ATOM 0 HB3 GLU A 53 16.121 -21.211 -2.949 1.00 0.00 H new ATOM 0 HG2 GLU A 53 18.011 -19.292 -2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 53 16.467 -18.564 -1.763 1.00 0.00 H new ATOM 848 N THR A 54 16.211 -18.100 -5.340 1.00 0.00 N ATOM 849 CA THR A 54 16.182 -16.728 -5.831 1.00 0.00 C ATOM 850 C THR A 54 15.164 -15.891 -5.065 1.00 0.00 C ATOM 851 O THR A 54 14.026 -16.315 -4.860 1.00 0.00 O ATOM 852 CB THR A 54 15.847 -16.676 -7.333 1.00 0.00 C ATOM 853 OG1 THR A 54 16.596 -17.673 -8.037 1.00 0.00 O ATOM 854 CG2 THR A 54 16.155 -15.302 -7.909 1.00 0.00 C ATOM 0 H THR A 54 15.308 -18.573 -5.358 1.00 0.00 H new ATOM 0 HA THR A 54 17.179 -16.315 -5.674 1.00 0.00 H new ATOM 0 HB THR A 54 14.781 -16.872 -7.452 1.00 0.00 H new ATOM 0 HG1 THR A 54 16.035 -18.071 -8.736 1.00 0.00 H new ATOM 0 HG21 THR A 54 15.910 -15.290 -8.971 1.00 0.00 H new ATOM 0 HG22 THR A 54 15.561 -14.549 -7.391 1.00 0.00 H new ATOM 0 HG23 THR A 54 17.214 -15.082 -7.778 1.00 0.00 H new ATOM 862 N VAL A 55 15.579 -14.700 -4.645 1.00 0.00 N ATOM 863 CA VAL A 55 14.701 -13.803 -3.903 1.00 0.00 C ATOM 864 C VAL A 55 14.774 -12.383 -4.454 1.00 0.00 C ATOM 865 O VAL A 55 15.844 -11.909 -4.833 1.00 0.00 O ATOM 866 CB VAL A 55 15.059 -13.779 -2.405 1.00 0.00 C ATOM 867 CG1 VAL A 55 14.152 -12.817 -1.654 1.00 0.00 C ATOM 868 CG2 VAL A 55 14.972 -15.178 -1.815 1.00 0.00 C ATOM 0 H VAL A 55 16.517 -14.334 -4.806 1.00 0.00 H new ATOM 0 HA VAL A 55 13.687 -14.184 -4.021 1.00 0.00 H new ATOM 0 HB VAL A 55 16.086 -13.428 -2.300 1.00 0.00 H new ATOM 0 HG11 VAL A 55 14.420 -12.814 -0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 55 14.270 -11.813 -2.061 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.115 -13.134 -1.764 1.00 0.00 H new ATOM 0 HG21 VAL A 55 15.228 -15.143 -0.756 1.00 0.00 H new ATOM 0 HG22 VAL A 55 13.957 -15.559 -1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 55 15.668 -15.836 -2.335 1.00 0.00 H new ATOM 878 N GLN A 56 13.628 -11.711 -4.496 1.00 0.00 N ATOM 879 CA GLN A 56 13.562 -10.345 -5.001 1.00 0.00 C ATOM 880 C GLN A 56 12.633 -9.492 -4.144 1.00 0.00 C ATOM 881 O GLN A 56 11.422 -9.713 -4.114 1.00 0.00 O ATOM 882 CB GLN A 56 13.084 -10.339 -6.454 1.00 0.00 C ATOM 883 CG GLN A 56 13.792 -11.359 -7.332 1.00 0.00 C ATOM 884 CD GLN A 56 13.071 -12.692 -7.374 1.00 0.00 C ATOM 885 OE1 GLN A 56 13.737 -13.741 -6.905 1.00 0.00 O flip ATOM 886 NE2 GLN A 56 11.928 -12.779 -7.823 1.00 0.00 N flip ATOM 0 H GLN A 56 12.733 -12.090 -4.187 1.00 0.00 H new ATOM 0 HA GLN A 56 14.564 -9.918 -4.954 1.00 0.00 H new ATOM 0 HB2 GLN A 56 12.012 -10.535 -6.476 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.235 -9.344 -6.873 1.00 0.00 H new ATOM 0 HG2 GLN A 56 13.878 -10.964 -8.344 1.00 0.00 H new ATOM 0 HG3 GLN A 56 14.806 -11.510 -6.962 1.00 0.00 H new ATOM 0 HE21 GLN A 56 11.453 -11.947 -8.173 1.00 0.00 H new ATOM 0 HE22 GLN A 56 11.456 -13.683 -7.845 1.00 0.00 H new ATOM 895 N CYS A 57 13.208 -8.516 -3.448 1.00 0.00 N ATOM 896 CA CYS A 57 12.432 -7.630 -2.590 1.00 0.00 C ATOM 897 C CYS A 57 12.417 -6.209 -3.147 1.00 0.00 C ATOM 898 O CYS A 57 13.359 -5.783 -3.816 1.00 0.00 O ATOM 899 CB CYS A 57 13.007 -7.627 -1.172 1.00 0.00 C ATOM 900 SG CYS A 57 14.596 -6.752 -1.015 1.00 0.00 S ATOM 0 H CYS A 57 14.209 -8.319 -3.462 1.00 0.00 H new ATOM 0 HA CYS A 57 11.407 -8.001 -2.559 1.00 0.00 H new ATOM 0 HB2 CYS A 57 12.283 -7.167 -0.499 1.00 0.00 H new ATOM 0 HB3 CYS A 57 13.138 -8.658 -0.843 1.00 0.00 H new ATOM 905 N CYS A 58 11.342 -5.480 -2.865 1.00 0.00 N ATOM 906 CA CYS A 58 11.203 -4.108 -3.337 1.00 0.00 C ATOM 907 C CYS A 58 10.491 -3.245 -2.299 1.00 0.00 C ATOM 908 O CYS A 58 9.639 -3.729 -1.553 1.00 0.00 O ATOM 909 CB CYS A 58 10.433 -4.076 -4.658 1.00 0.00 C ATOM 910 SG CYS A 58 11.451 -3.634 -6.102 1.00 0.00 S ATOM 0 H CYS A 58 10.554 -5.817 -2.312 1.00 0.00 H new ATOM 0 HA CYS A 58 12.202 -3.703 -3.497 1.00 0.00 H new ATOM 0 HB2 CYS A 58 9.985 -5.055 -4.829 1.00 0.00 H new ATOM 0 HB3 CYS A 58 9.614 -3.362 -4.572 1.00 0.00 H new ATOM 915 N SER A 59 10.846 -1.965 -2.256 1.00 0.00 N ATOM 916 CA SER A 59 10.244 -1.036 -1.308 1.00 0.00 C ATOM 917 C SER A 59 9.729 0.211 -2.021 1.00 0.00 C ATOM 918 O SER A 59 9.992 1.337 -1.598 1.00 0.00 O ATOM 919 CB SER A 59 11.260 -0.640 -0.235 1.00 0.00 C ATOM 920 OG SER A 59 12.557 -0.496 -0.788 1.00 0.00 O ATOM 0 H SER A 59 11.548 -1.548 -2.867 1.00 0.00 H new ATOM 0 HA SER A 59 9.400 -1.536 -0.833 1.00 0.00 H new ATOM 0 HB2 SER A 59 10.954 0.296 0.232 1.00 0.00 H new ATOM 0 HB3 SER A 59 11.278 -1.396 0.550 1.00 0.00 H new ATOM 0 HG SER A 59 13.187 -0.241 -0.082 1.00 0.00 H new ATOM 926 N THR A 60 8.993 0.001 -3.108 1.00 0.00 N ATOM 927 CA THR A 60 8.441 1.106 -3.882 1.00 0.00 C ATOM 928 C THR A 60 7.247 0.653 -4.714 1.00 0.00 C ATOM 929 O THR A 60 7.031 -0.544 -4.907 1.00 0.00 O ATOM 930 CB THR A 60 9.500 1.720 -4.818 1.00 0.00 C ATOM 931 OG1 THR A 60 10.672 0.898 -4.837 1.00 0.00 O ATOM 932 CG2 THR A 60 9.868 3.126 -4.370 1.00 0.00 C ATOM 0 H THR A 60 8.765 -0.924 -3.472 1.00 0.00 H new ATOM 0 HA THR A 60 8.116 1.861 -3.166 1.00 0.00 H new ATOM 0 HB THR A 60 9.078 1.774 -5.822 1.00 0.00 H new ATOM 0 HG1 THR A 60 11.340 1.294 -5.435 1.00 0.00 H new ATOM 0 HG21 THR A 60 10.617 3.539 -5.046 1.00 0.00 H new ATOM 0 HG22 THR A 60 8.979 3.757 -4.384 1.00 0.00 H new ATOM 0 HG23 THR A 60 10.272 3.091 -3.358 1.00 0.00 H new ATOM 940 N ASP A 61 6.473 1.615 -5.203 1.00 0.00 N ATOM 941 CA ASP A 61 5.301 1.314 -6.016 1.00 0.00 C ATOM 942 C ASP A 61 5.711 0.827 -7.403 1.00 0.00 C ATOM 943 O ASP A 61 6.637 1.362 -8.012 1.00 0.00 O ATOM 944 CB ASP A 61 4.408 2.551 -6.140 1.00 0.00 C ATOM 945 CG ASP A 61 3.468 2.470 -7.326 1.00 0.00 C ATOM 946 OD1 ASP A 61 2.815 1.419 -7.494 1.00 0.00 O ATOM 947 OD2 ASP A 61 3.385 3.457 -8.086 1.00 0.00 O ATOM 0 H ASP A 61 6.636 2.610 -5.051 1.00 0.00 H new ATOM 0 HA ASP A 61 4.742 0.519 -5.522 1.00 0.00 H new ATOM 0 HB2 ASP A 61 3.826 2.668 -5.226 1.00 0.00 H new ATOM 0 HB3 ASP A 61 5.033 3.439 -6.236 1.00 0.00 H new ATOM 952 N LYS A 62 5.015 -0.191 -7.896 1.00 0.00 N ATOM 953 CA LYS A 62 5.305 -0.752 -9.210 1.00 0.00 C ATOM 954 C LYS A 62 6.753 -1.225 -9.292 1.00 0.00 C ATOM 955 O LYS A 62 7.313 -1.357 -10.381 1.00 0.00 O ATOM 956 CB LYS A 62 5.034 0.287 -10.301 1.00 0.00 C ATOM 957 CG LYS A 62 3.598 0.290 -10.796 1.00 0.00 C ATOM 958 CD LYS A 62 3.110 1.700 -11.083 1.00 0.00 C ATOM 959 CE LYS A 62 1.896 1.694 -11.999 1.00 0.00 C ATOM 960 NZ LYS A 62 2.249 1.279 -13.385 1.00 0.00 N ATOM 0 H LYS A 62 4.245 -0.645 -7.405 1.00 0.00 H new ATOM 0 HA LYS A 62 4.652 -1.611 -9.364 1.00 0.00 H new ATOM 0 HB2 LYS A 62 5.279 1.277 -9.917 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.699 0.099 -11.144 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.523 -0.313 -11.701 1.00 0.00 H new ATOM 0 HG3 LYS A 62 2.954 -0.174 -10.049 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.858 2.197 -10.146 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.912 2.277 -11.544 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.142 1.017 -11.598 1.00 0.00 H new ATOM 0 HE3 LYS A 62 1.452 2.689 -12.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 1.502 1.587 -14.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.152 1.716 -13.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.340 0.244 -13.425 1.00 0.00 H new ATOM 974 N CYS A 63 7.353 -1.482 -8.135 1.00 0.00 N ATOM 975 CA CYS A 63 8.735 -1.942 -8.075 1.00 0.00 C ATOM 976 C CYS A 63 8.799 -3.466 -8.032 1.00 0.00 C ATOM 977 O CYS A 63 9.543 -4.088 -8.790 1.00 0.00 O ATOM 978 CB CYS A 63 9.437 -1.356 -6.849 1.00 0.00 C ATOM 979 SG CYS A 63 11.199 -1.799 -6.719 1.00 0.00 S ATOM 0 H CYS A 63 6.903 -1.379 -7.225 1.00 0.00 H new ATOM 0 HA CYS A 63 9.245 -1.600 -8.975 1.00 0.00 H new ATOM 0 HB2 CYS A 63 9.347 -0.270 -6.877 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.921 -1.696 -5.951 1.00 0.00 H new ATOM 984 N ASN A 64 8.014 -4.061 -7.140 1.00 0.00 N ATOM 985 CA ASN A 64 7.981 -5.512 -6.998 1.00 0.00 C ATOM 986 C ASN A 64 7.765 -6.187 -8.349 1.00 0.00 C ATOM 987 O ASN A 64 6.682 -6.109 -8.929 1.00 0.00 O ATOM 988 CB ASN A 64 6.874 -5.926 -6.026 1.00 0.00 C ATOM 989 CG ASN A 64 7.188 -7.226 -5.311 1.00 0.00 C ATOM 990 OD1 ASN A 64 6.152 -7.896 -4.820 1.00 0.00 O flip ATOM 991 ND2 ASN A 64 8.348 -7.622 -5.202 1.00 0.00 N flip ATOM 0 H ASN A 64 7.392 -3.561 -6.505 1.00 0.00 H new ATOM 0 HA ASN A 64 8.944 -5.834 -6.601 1.00 0.00 H new ATOM 0 HB2 ASN A 64 6.727 -5.136 -5.290 1.00 0.00 H new ATOM 0 HB3 ASN A 64 5.936 -6.032 -6.572 1.00 0.00 H new ATOM 0 HD21 ASN A 64 9.113 -7.074 -5.595 1.00 0.00 H new ATOM 0 HD22 ASN A 64 8.544 -8.498 -4.718 1.00 0.00 H new ATOM 998 N LYS A 65 8.804 -6.850 -8.846 1.00 0.00 N ATOM 999 CA LYS A 65 8.730 -7.540 -10.128 1.00 0.00 C ATOM 1000 C LYS A 65 8.069 -8.907 -9.973 1.00 0.00 C ATOM 1001 O LYS A 65 7.971 -9.672 -10.932 1.00 0.00 O ATOM 1002 CB LYS A 65 10.129 -7.704 -10.725 1.00 0.00 C ATOM 1003 CG LYS A 65 11.110 -8.395 -9.795 1.00 0.00 C ATOM 1004 CD LYS A 65 11.541 -9.746 -10.342 1.00 0.00 C ATOM 1005 CE LYS A 65 12.676 -9.605 -11.344 1.00 0.00 C ATOM 1006 NZ LYS A 65 13.096 -10.923 -11.896 1.00 0.00 N ATOM 0 H LYS A 65 9.708 -6.924 -8.380 1.00 0.00 H new ATOM 0 HA LYS A 65 8.123 -6.936 -10.802 1.00 0.00 H new ATOM 0 HB2 LYS A 65 10.055 -8.275 -11.651 1.00 0.00 H new ATOM 0 HB3 LYS A 65 10.521 -6.721 -10.987 1.00 0.00 H new ATOM 0 HG2 LYS A 65 11.986 -7.762 -9.654 1.00 0.00 H new ATOM 0 HG3 LYS A 65 10.652 -8.528 -8.815 1.00 0.00 H new ATOM 0 HD2 LYS A 65 11.857 -10.388 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 65 10.691 -10.234 -10.819 1.00 0.00 H new ATOM 0 HE2 LYS A 65 12.362 -8.953 -12.159 1.00 0.00 H new ATOM 0 HE3 LYS A 65 13.528 -9.125 -10.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 13.871 -10.784 -12.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 13.420 -11.537 -11.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 12.290 -11.370 -12.378 1.00 0.00 H new