USER MOD reduce.3.24.130724 H: found=0, std=0, add=459, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 458 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 ASN : amide:sc= -14.6! C(o=-16!,f=-16!) USER MOD Set 1.2: A 10 THR OG1 : rot -105:sc= -0.901 USER MOD Single : A 1 ARG N :NH3+ 140:sc= 0.658 (180deg=-0.998) USER MOD Single : A 4 TYR OH : rot -147:sc= 0.634 USER MOD Single : A 8 HIS : no HE2:sc= -8.68! C(o=-8.7!,f=-12!) USER MOD Single : A 11 GLN : amide:sc= -0.407 X(o=-0.41,f=-0.021) USER MOD Single : A 12 THR OG1 : rot -150:sc= -0.466 USER MOD Single : A 15 SER OG : rot 180:sc= 0.0153 USER MOD Single : A 17 GLN :FLIP amide:sc= -0.847 F(o=-1.9,f=-0.85) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.109 K(o=-0.11,f=-2!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ -163:sc= -1.27 (180deg=-1.9!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 68:sc= 1.16 USER MOD Single : A 49 ASN : amide:sc= -3.42! C(o=-3.4!,f=-5!) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 70:sc= 0.0136 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN :FLIP amide:sc= -1.25 F(o=-1.9,f=-1.2) USER MOD Single : A 64 THR OG1 : rot 75:sc= -0.395! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.281 14.271 -0.833 1.00 0.00 N ATOM 2 CA ARG A 1 3.111 13.063 -0.562 1.00 0.00 C ATOM 3 C ARG A 1 2.651 12.407 0.741 1.00 0.00 C ATOM 4 O ARG A 1 3.063 12.792 1.816 1.00 0.00 O ATOM 5 CB ARG A 1 4.580 13.472 -0.436 1.00 0.00 C ATOM 6 CG ARG A 1 5.236 13.458 -1.818 1.00 0.00 C ATOM 7 CD ARG A 1 5.903 14.811 -2.077 1.00 0.00 C ATOM 8 NE ARG A 1 6.533 14.803 -3.428 1.00 0.00 N ATOM 9 CZ ARG A 1 7.827 14.679 -3.543 1.00 0.00 C ATOM 10 NH1 ARG A 1 8.515 14.107 -2.593 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.433 15.125 -4.610 1.00 0.00 N ATOM 0 H1 ARG A 1 2.886 15.032 -1.204 1.00 0.00 H new ATOM 0 H2 ARG A 1 1.548 14.039 -1.533 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.829 14.587 0.049 1.00 0.00 H new ATOM 0 HA ARG A 1 2.999 12.355 -1.383 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.655 14.467 0.003 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.102 12.788 0.233 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.975 12.659 -1.874 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.489 13.255 -2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 1 5.165 15.611 -2.013 1.00 0.00 H new ATOM 0 HD3 ARG A 1 6.656 15.010 -1.314 1.00 0.00 H new ATOM 0 HE ARG A 1 5.953 14.894 -4.262 1.00 0.00 H new ATOM 0 HH11 ARG A 1 8.041 13.757 -1.760 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.526 14.010 -2.683 1.00 0.00 H new ATOM 0 HH21 ARG A 1 7.895 15.570 -5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.444 15.028 -4.700 1.00 0.00 H new ATOM 27 N GLU A 2 1.802 11.419 0.658 1.00 0.00 N ATOM 28 CA GLU A 2 1.325 10.742 1.899 1.00 0.00 C ATOM 29 C GLU A 2 1.458 9.225 1.737 1.00 0.00 C ATOM 30 O GLU A 2 0.491 8.495 1.811 1.00 0.00 O ATOM 31 CB GLU A 2 -0.141 11.102 2.157 1.00 0.00 C ATOM 32 CG GLU A 2 -0.861 11.330 0.826 1.00 0.00 C ATOM 33 CD GLU A 2 -2.351 11.561 1.087 1.00 0.00 C ATOM 34 OE1 GLU A 2 -3.084 10.588 1.130 1.00 0.00 O ATOM 35 OE2 GLU A 2 -2.733 12.710 1.242 1.00 0.00 O ATOM 0 H GLU A 2 1.418 11.052 -0.213 1.00 0.00 H new ATOM 0 HA GLU A 2 1.930 11.073 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.629 10.301 2.713 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.202 12.000 2.772 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.433 12.190 0.311 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.724 10.468 0.174 1.00 0.00 H new ATOM 42 N CYS A 3 2.654 8.747 1.522 1.00 0.00 N ATOM 43 CA CYS A 3 2.853 7.278 1.359 1.00 0.00 C ATOM 44 C CYS A 3 4.256 6.900 1.840 1.00 0.00 C ATOM 45 O CYS A 3 4.440 5.876 2.462 1.00 0.00 O ATOM 46 CB CYS A 3 2.676 6.897 -0.112 1.00 0.00 C ATOM 47 SG CYS A 3 1.083 7.530 -0.708 1.00 0.00 S ATOM 0 H CYS A 3 3.502 9.310 1.452 1.00 0.00 H new ATOM 0 HA CYS A 3 2.116 6.738 1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.490 7.310 -0.707 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.716 5.814 -0.226 1.00 0.00 H new ATOM 52 N TYR A 4 5.226 7.738 1.562 1.00 0.00 N ATOM 53 CA TYR A 4 6.651 7.496 1.999 1.00 0.00 C ATOM 54 C TYR A 4 6.699 6.604 3.224 1.00 0.00 C ATOM 55 O TYR A 4 6.747 7.087 4.338 1.00 0.00 O ATOM 56 CB TYR A 4 7.273 8.820 2.412 1.00 0.00 C ATOM 57 CG TYR A 4 6.188 9.782 2.881 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.136 9.317 3.685 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.241 11.131 2.511 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.141 10.200 4.118 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.244 12.015 2.945 1.00 0.00 C ATOM 62 CZ TYR A 4 4.195 11.548 3.748 1.00 0.00 C ATOM 63 OH TYR A 4 3.214 12.419 4.175 1.00 0.00 O ATOM 0 H TYR A 4 5.092 8.603 1.038 1.00 0.00 H new ATOM 0 HA TYR A 4 7.180 7.030 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 4 7.997 8.658 3.211 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.817 9.253 1.573 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.094 8.276 3.970 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.050 11.490 1.892 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.332 9.841 4.737 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.284 13.056 2.661 1.00 0.00 H new ATOM 0 HH TYR A 4 3.063 13.103 3.490 1.00 0.00 H new ATOM 73 N LEU A 5 6.665 5.321 3.063 1.00 0.00 N ATOM 74 CA LEU A 5 6.665 4.470 4.253 1.00 0.00 C ATOM 75 C LEU A 5 7.324 3.116 3.988 1.00 0.00 C ATOM 76 O LEU A 5 8.525 2.977 4.099 1.00 0.00 O ATOM 77 CB LEU A 5 5.221 4.293 4.677 1.00 0.00 C ATOM 78 CG LEU A 5 4.677 5.633 5.189 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.172 5.514 5.420 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.368 5.993 6.507 1.00 0.00 C ATOM 0 H LEU A 5 6.638 4.835 2.167 1.00 0.00 H new ATOM 0 HA LEU A 5 7.249 4.941 5.044 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.623 3.942 3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.149 3.536 5.458 1.00 0.00 H new ATOM 0 HG LEU A 5 4.872 6.412 4.452 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.783 6.465 5.784 1.00 0.00 H new ATOM 0 HD12 LEU A 5 2.679 5.255 4.483 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.978 4.736 6.159 1.00 0.00 H new ATOM 0 HD21 LEU A 5 4.982 6.945 6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.172 5.215 7.245 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.443 6.075 6.344 1.00 0.00 H new ATOM 92 N ASN A 6 6.542 2.117 3.663 1.00 0.00 N ATOM 93 CA ASN A 6 7.111 0.759 3.411 1.00 0.00 C ATOM 94 C ASN A 6 8.472 0.880 2.721 1.00 0.00 C ATOM 95 O ASN A 6 8.691 1.787 1.943 1.00 0.00 O ATOM 96 CB ASN A 6 6.159 -0.038 2.516 1.00 0.00 C ATOM 97 CG ASN A 6 5.885 0.745 1.231 1.00 0.00 C ATOM 98 OD1 ASN A 6 5.104 1.673 1.227 1.00 0.00 O ATOM 99 ND2 ASN A 6 6.498 0.408 0.130 1.00 0.00 N ATOM 0 H ASN A 6 5.529 2.185 3.561 1.00 0.00 H new ATOM 0 HA ASN A 6 7.236 0.245 4.364 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.595 -1.008 2.277 1.00 0.00 H new ATOM 0 HB3 ASN A 6 5.224 -0.230 3.043 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.320 0.924 -0.731 1.00 0.00 H new ATOM 0 HD22 ASN A 6 7.155 -0.372 0.130 1.00 0.00 H new ATOM 106 N PRO A 7 9.347 -0.042 3.031 1.00 0.00 N ATOM 107 CA PRO A 7 10.701 -0.071 2.457 1.00 0.00 C ATOM 108 C PRO A 7 10.649 -0.594 1.021 1.00 0.00 C ATOM 109 O PRO A 7 11.662 -0.738 0.364 1.00 0.00 O ATOM 110 CB PRO A 7 11.463 -1.034 3.372 1.00 0.00 C ATOM 111 CG PRO A 7 10.395 -1.918 4.058 1.00 0.00 C ATOM 112 CD PRO A 7 9.065 -1.144 3.976 1.00 0.00 C ATOM 0 HA PRO A 7 11.173 0.910 2.407 1.00 0.00 H new ATOM 0 HB2 PRO A 7 12.162 -1.643 2.799 1.00 0.00 H new ATOM 0 HB3 PRO A 7 12.048 -0.487 4.111 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.313 -2.884 3.559 1.00 0.00 H new ATOM 0 HG3 PRO A 7 10.664 -2.117 5.095 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.255 -1.780 3.617 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.764 -0.765 4.952 1.00 0.00 H new ATOM 120 N HIS A 8 9.474 -0.874 0.526 1.00 0.00 N ATOM 121 CA HIS A 8 9.355 -1.380 -0.867 1.00 0.00 C ATOM 122 C HIS A 8 9.225 -0.201 -1.829 1.00 0.00 C ATOM 123 O HIS A 8 8.484 -0.252 -2.791 1.00 0.00 O ATOM 124 CB HIS A 8 8.114 -2.263 -0.999 1.00 0.00 C ATOM 125 CG HIS A 8 7.883 -3.045 0.268 1.00 0.00 C ATOM 126 ND1 HIS A 8 6.633 -3.126 0.868 1.00 0.00 N ATOM 127 CD2 HIS A 8 8.716 -3.819 1.037 1.00 0.00 C ATOM 128 CE1 HIS A 8 6.747 -3.929 1.940 1.00 0.00 C ATOM 129 NE2 HIS A 8 7.997 -4.377 2.092 1.00 0.00 N ATOM 0 H HIS A 8 8.592 -0.773 1.028 1.00 0.00 H new ATOM 0 HA HIS A 8 10.245 -1.962 -1.107 1.00 0.00 H new ATOM 0 HB2 HIS A 8 7.243 -1.645 -1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 8 8.236 -2.948 -1.838 1.00 0.00 H new ATOM 0 HD1 HIS A 8 5.782 -2.660 0.552 1.00 0.00 H new ATOM 0 HD2 HIS A 8 9.769 -3.972 0.852 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.929 -4.181 2.598 1.00 0.00 H new ATOM 137 N ASP A 9 9.950 0.851 -1.577 1.00 0.00 N ATOM 138 CA ASP A 9 9.897 2.048 -2.470 1.00 0.00 C ATOM 139 C ASP A 9 8.690 2.932 -2.122 1.00 0.00 C ATOM 140 O ASP A 9 8.818 4.131 -1.973 1.00 0.00 O ATOM 141 CB ASP A 9 9.794 1.600 -3.930 1.00 0.00 C ATOM 142 CG ASP A 9 10.707 0.394 -4.159 1.00 0.00 C ATOM 143 OD1 ASP A 9 11.913 0.569 -4.104 1.00 0.00 O ATOM 144 OD2 ASP A 9 10.184 -0.685 -4.386 1.00 0.00 O ATOM 0 H ASP A 9 10.585 0.937 -0.783 1.00 0.00 H new ATOM 0 HA ASP A 9 10.810 2.626 -2.325 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.763 1.340 -4.170 1.00 0.00 H new ATOM 0 HB3 ASP A 9 10.079 2.417 -4.593 1.00 0.00 H new ATOM 149 N THR A 10 7.515 2.366 -2.008 1.00 0.00 N ATOM 150 CA THR A 10 6.322 3.201 -1.691 1.00 0.00 C ATOM 151 C THR A 10 6.047 4.123 -2.881 1.00 0.00 C ATOM 152 O THR A 10 6.713 4.053 -3.894 1.00 0.00 O ATOM 153 CB THR A 10 6.594 4.038 -0.435 1.00 0.00 C ATOM 154 OG1 THR A 10 7.638 3.434 0.316 1.00 0.00 O ATOM 155 CG2 THR A 10 5.327 4.120 0.426 1.00 0.00 C ATOM 0 H THR A 10 7.333 1.369 -2.120 1.00 0.00 H new ATOM 0 HA THR A 10 5.457 2.564 -1.505 1.00 0.00 H new ATOM 0 HB THR A 10 6.889 5.044 -0.732 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.259 2.987 1.101 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.530 4.716 1.316 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.526 4.586 -0.148 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.024 3.116 0.723 1.00 0.00 H new ATOM 163 N GLN A 11 5.077 4.984 -2.774 1.00 0.00 N ATOM 164 CA GLN A 11 4.775 5.897 -3.904 1.00 0.00 C ATOM 165 C GLN A 11 4.076 7.156 -3.388 1.00 0.00 C ATOM 166 O GLN A 11 2.880 7.314 -3.525 1.00 0.00 O ATOM 167 CB GLN A 11 3.870 5.183 -4.911 1.00 0.00 C ATOM 168 CG GLN A 11 3.352 6.191 -5.939 1.00 0.00 C ATOM 169 CD GLN A 11 3.225 5.509 -7.303 1.00 0.00 C ATOM 170 OE1 GLN A 11 3.437 6.127 -8.327 1.00 0.00 O ATOM 171 NE2 GLN A 11 2.886 4.250 -7.360 1.00 0.00 N ATOM 0 H GLN A 11 4.482 5.094 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 11 5.707 6.183 -4.391 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.422 4.388 -5.412 1.00 0.00 H new ATOM 0 HB3 GLN A 11 3.033 4.713 -4.394 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.384 6.582 -5.625 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.033 7.040 -6.007 1.00 0.00 H new ATOM 0 HE21 GLN A 11 2.708 3.730 -6.501 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.799 3.786 -8.264 1.00 0.00 H new ATOM 180 N THR A 12 4.814 8.055 -2.797 1.00 0.00 N ATOM 181 CA THR A 12 4.196 9.298 -2.274 1.00 0.00 C ATOM 182 C THR A 12 3.245 9.881 -3.319 1.00 0.00 C ATOM 183 O THR A 12 3.478 9.790 -4.508 1.00 0.00 O ATOM 184 CB THR A 12 5.288 10.323 -1.960 1.00 0.00 C ATOM 185 OG1 THR A 12 5.876 10.772 -3.174 1.00 0.00 O ATOM 186 CG2 THR A 12 6.359 9.682 -1.076 1.00 0.00 C ATOM 0 H THR A 12 5.821 7.979 -2.655 1.00 0.00 H new ATOM 0 HA THR A 12 3.641 9.065 -1.366 1.00 0.00 H new ATOM 0 HB THR A 12 4.849 11.170 -1.433 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.811 11.016 -3.014 1.00 0.00 H new ATOM 0 HG21 THR A 12 7.135 10.415 -0.855 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.906 9.341 -0.145 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.801 8.833 -1.597 1.00 0.00 H new ATOM 194 N CYS A 13 2.175 10.484 -2.883 1.00 0.00 N ATOM 195 CA CYS A 13 1.207 11.079 -3.846 1.00 0.00 C ATOM 196 C CYS A 13 1.162 12.600 -3.653 1.00 0.00 C ATOM 197 O CYS A 13 0.431 13.095 -2.818 1.00 0.00 O ATOM 198 CB CYS A 13 -0.182 10.495 -3.594 1.00 0.00 C ATOM 199 SG CYS A 13 -1.345 11.161 -4.808 1.00 0.00 S ATOM 0 H CYS A 13 1.928 10.591 -1.899 1.00 0.00 H new ATOM 0 HA CYS A 13 1.521 10.851 -4.865 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.149 9.408 -3.664 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.513 10.739 -2.585 1.00 0.00 H new ATOM 204 N PRO A 14 1.951 13.296 -4.432 1.00 0.00 N ATOM 205 CA PRO A 14 2.030 14.766 -4.373 1.00 0.00 C ATOM 206 C PRO A 14 0.835 15.403 -5.091 1.00 0.00 C ATOM 207 O PRO A 14 -0.005 16.031 -4.477 1.00 0.00 O ATOM 208 CB PRO A 14 3.337 15.084 -5.104 1.00 0.00 C ATOM 209 CG PRO A 14 3.633 13.869 -6.017 1.00 0.00 C ATOM 210 CD PRO A 14 2.838 12.681 -5.441 1.00 0.00 C ATOM 0 HA PRO A 14 2.009 15.153 -3.354 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.241 15.997 -5.691 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.149 15.244 -4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.333 14.074 -7.045 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.700 13.649 -6.035 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.266 12.171 -6.216 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.499 11.939 -4.992 1.00 0.00 H new ATOM 218 N SER A 15 0.756 15.254 -6.385 1.00 0.00 N ATOM 219 CA SER A 15 -0.381 15.858 -7.136 1.00 0.00 C ATOM 220 C SER A 15 -1.422 14.783 -7.453 1.00 0.00 C ATOM 221 O SER A 15 -1.280 13.636 -7.076 1.00 0.00 O ATOM 222 CB SER A 15 0.136 16.467 -8.440 1.00 0.00 C ATOM 223 OG SER A 15 -0.787 17.445 -8.901 1.00 0.00 O ATOM 0 H SER A 15 1.429 14.741 -6.954 1.00 0.00 H new ATOM 0 HA SER A 15 -0.842 16.636 -6.527 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.114 16.921 -8.280 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.265 15.689 -9.192 1.00 0.00 H new ATOM 0 HG SER A 15 -0.457 17.838 -9.736 1.00 0.00 H new ATOM 229 N GLY A 16 -2.471 15.145 -8.141 1.00 0.00 N ATOM 230 CA GLY A 16 -3.523 14.146 -8.481 1.00 0.00 C ATOM 231 C GLY A 16 -4.511 14.031 -7.320 1.00 0.00 C ATOM 232 O GLY A 16 -4.955 15.020 -6.770 1.00 0.00 O ATOM 0 H GLY A 16 -2.645 16.090 -8.482 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.046 14.447 -9.389 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.067 13.176 -8.682 1.00 0.00 H new ATOM 236 N GLN A 17 -4.859 12.833 -6.940 1.00 0.00 N ATOM 237 CA GLN A 17 -5.817 12.658 -5.813 1.00 0.00 C ATOM 238 C GLN A 17 -5.137 13.068 -4.504 1.00 0.00 C ATOM 239 O GLN A 17 -4.142 13.765 -4.505 1.00 0.00 O ATOM 240 CB GLN A 17 -6.244 11.191 -5.732 1.00 0.00 C ATOM 241 CG GLN A 17 -6.761 10.737 -7.099 1.00 0.00 C ATOM 242 CD GLN A 17 -5.831 9.663 -7.666 1.00 0.00 C ATOM 243 OE1 GLN A 17 -5.987 8.422 -7.295 1.00 0.00 O flip ATOM 244 NE2 GLN A 17 -4.953 9.956 -8.453 1.00 0.00 N flip ATOM 0 H GLN A 17 -4.521 11.968 -7.361 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.696 13.282 -5.977 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.401 10.572 -5.425 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.021 11.068 -4.978 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -7.773 10.343 -7.004 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.812 11.586 -7.781 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.831 10.926 -8.743 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.338 9.232 -8.824 1.00 0.00 H new ATOM 253 N GLU A 18 -5.667 12.647 -3.388 1.00 0.00 N ATOM 254 CA GLU A 18 -5.045 13.023 -2.086 1.00 0.00 C ATOM 255 C GLU A 18 -5.061 11.824 -1.134 1.00 0.00 C ATOM 256 O GLU A 18 -4.688 11.933 0.017 1.00 0.00 O ATOM 257 CB GLU A 18 -5.832 14.178 -1.463 1.00 0.00 C ATOM 258 CG GLU A 18 -5.560 15.464 -2.246 1.00 0.00 C ATOM 259 CD GLU A 18 -5.770 16.673 -1.332 1.00 0.00 C ATOM 260 OE1 GLU A 18 -6.897 17.126 -1.232 1.00 0.00 O ATOM 261 OE2 GLU A 18 -4.798 17.125 -0.748 1.00 0.00 O ATOM 0 H GLU A 18 -6.500 12.062 -3.321 1.00 0.00 H new ATOM 0 HA GLU A 18 -4.013 13.330 -2.257 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.898 13.952 -1.473 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -5.544 14.307 -0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.540 15.459 -2.631 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -6.226 15.526 -3.107 1.00 0.00 H new ATOM 268 N ILE A 19 -5.491 10.682 -1.597 1.00 0.00 N ATOM 269 CA ILE A 19 -5.529 9.489 -0.712 1.00 0.00 C ATOM 270 C ILE A 19 -4.401 8.538 -1.087 1.00 0.00 C ATOM 271 O ILE A 19 -3.888 8.556 -2.188 1.00 0.00 O ATOM 272 CB ILE A 19 -6.864 8.773 -0.886 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.995 9.826 -0.943 1.00 0.00 C ATOM 274 CG2 ILE A 19 -7.071 7.788 0.272 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.960 9.686 0.245 1.00 0.00 C ATOM 0 H ILE A 19 -5.817 10.526 -2.551 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.411 9.805 0.325 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.874 8.205 -1.816 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.562 10.826 -0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.548 9.717 -1.876 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -8.025 7.276 0.148 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.264 7.055 0.275 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.071 8.332 1.217 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.741 10.443 0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.413 8.695 0.231 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.412 9.821 1.177 1.00 0.00 H new ATOM 287 N CYS A 20 -4.022 7.705 -0.171 1.00 0.00 N ATOM 288 CA CYS A 20 -2.931 6.730 -0.446 1.00 0.00 C ATOM 289 C CYS A 20 -3.429 5.326 -0.099 1.00 0.00 C ATOM 290 O CYS A 20 -3.916 5.079 0.984 1.00 0.00 O ATOM 291 CB CYS A 20 -1.705 7.078 0.411 1.00 0.00 C ATOM 292 SG CYS A 20 -0.266 6.127 -0.151 1.00 0.00 S ATOM 0 H CYS A 20 -4.421 7.653 0.766 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.649 6.770 -1.498 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.495 8.145 0.344 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.909 6.859 1.459 1.00 0.00 H new ATOM 297 N TYR A 21 -3.315 4.396 -0.999 1.00 0.00 N ATOM 298 CA TYR A 21 -3.789 3.023 -0.680 1.00 0.00 C ATOM 299 C TYR A 21 -2.586 2.177 -0.288 1.00 0.00 C ATOM 300 O TYR A 21 -1.458 2.504 -0.602 1.00 0.00 O ATOM 301 CB TYR A 21 -4.493 2.406 -1.895 1.00 0.00 C ATOM 302 CG TYR A 21 -3.472 1.929 -2.904 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.754 0.747 -2.675 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.243 2.673 -4.068 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.806 0.311 -3.610 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.297 2.237 -5.003 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.577 1.057 -4.774 1.00 0.00 C ATOM 308 OH TYR A 21 -0.644 0.628 -5.696 1.00 0.00 O ATOM 0 H TYR A 21 -2.920 4.522 -1.931 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.503 3.061 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.118 1.572 -1.577 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.153 3.142 -2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.932 0.172 -1.778 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.796 3.583 -4.244 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.252 -0.599 -3.434 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.122 2.810 -5.901 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.610 1.259 -6.445 1.00 0.00 H new ATOM 318 N VAL A 22 -2.807 1.096 0.394 1.00 0.00 N ATOM 319 CA VAL A 22 -1.658 0.249 0.795 1.00 0.00 C ATOM 320 C VAL A 22 -1.912 -1.194 0.357 1.00 0.00 C ATOM 321 O VAL A 22 -2.697 -1.911 0.947 1.00 0.00 O ATOM 322 CB VAL A 22 -1.479 0.324 2.316 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.506 1.789 2.769 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.610 -0.434 3.006 1.00 0.00 C ATOM 0 H VAL A 22 -3.725 0.763 0.690 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.747 0.606 0.314 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.522 -0.124 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.379 1.838 3.850 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.697 2.335 2.283 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.461 2.237 2.496 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.479 -0.378 4.087 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.566 0.012 2.733 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.593 -1.478 2.692 1.00 0.00 H new ATOM 334 N LYS A 23 -1.252 -1.630 -0.682 1.00 0.00 N ATOM 335 CA LYS A 23 -1.455 -3.024 -1.156 1.00 0.00 C ATOM 336 C LYS A 23 -0.271 -3.866 -0.692 1.00 0.00 C ATOM 337 O LYS A 23 0.861 -3.612 -1.053 1.00 0.00 O ATOM 338 CB LYS A 23 -1.545 -3.036 -2.683 1.00 0.00 C ATOM 339 CG LYS A 23 -2.219 -4.330 -3.141 1.00 0.00 C ATOM 340 CD LYS A 23 -2.840 -4.124 -4.524 1.00 0.00 C ATOM 341 CE LYS A 23 -1.786 -4.389 -5.600 1.00 0.00 C ATOM 342 NZ LYS A 23 -1.597 -3.161 -6.422 1.00 0.00 N ATOM 0 H LYS A 23 -0.583 -1.080 -1.221 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.380 -3.433 -0.750 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.113 -2.174 -3.032 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.549 -2.958 -3.118 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.490 -5.139 -3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.988 -4.624 -2.426 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -3.688 -4.795 -4.657 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -3.221 -3.107 -4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.843 -4.678 -5.137 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.098 -5.219 -6.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.880 -3.340 -7.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.497 -2.904 -6.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.281 -2.380 -5.812 1.00 0.00 H new ATOM 356 N SER A 24 -0.512 -4.852 0.128 1.00 0.00 N ATOM 357 CA SER A 24 0.617 -5.680 0.624 1.00 0.00 C ATOM 358 C SER A 24 0.284 -7.171 0.525 1.00 0.00 C ATOM 359 O SER A 24 -0.591 -7.675 1.204 1.00 0.00 O ATOM 360 CB SER A 24 0.899 -5.324 2.084 1.00 0.00 C ATOM 361 OG SER A 24 -0.248 -4.700 2.645 1.00 0.00 O ATOM 0 H SER A 24 -1.435 -5.117 0.472 1.00 0.00 H new ATOM 0 HA SER A 24 1.494 -5.477 0.009 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.151 -6.223 2.647 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.758 -4.657 2.148 1.00 0.00 H new ATOM 0 HG SER A 24 -0.071 -4.472 3.582 1.00 0.00 H new ATOM 367 N TRP A 25 0.981 -7.875 -0.322 1.00 0.00 N ATOM 368 CA TRP A 25 0.728 -9.338 -0.472 1.00 0.00 C ATOM 369 C TRP A 25 2.051 -10.070 -0.735 1.00 0.00 C ATOM 370 O TRP A 25 2.972 -9.522 -1.307 1.00 0.00 O ATOM 371 CB TRP A 25 -0.183 -9.551 -1.670 1.00 0.00 C ATOM 372 CG TRP A 25 0.552 -9.124 -2.886 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.146 -9.935 -3.783 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.807 -7.780 -3.315 1.00 0.00 C ATOM 375 NE1 TRP A 25 1.720 -9.155 -4.775 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.539 -7.809 -4.522 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.456 -6.548 -2.772 1.00 0.00 C ATOM 378 CZ2 TRP A 25 1.912 -6.630 -5.170 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.826 -5.371 -3.399 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.554 -5.399 -4.603 1.00 0.00 C ATOM 0 H TRP A 25 1.718 -7.500 -0.920 1.00 0.00 H new ATOM 0 HA TRP A 25 0.270 -9.723 0.439 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.472 -10.599 -1.748 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.101 -8.975 -1.558 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.171 -11.014 -3.737 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.213 -9.527 -5.587 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.110 -6.510 -1.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.468 -6.666 -6.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.554 -4.422 -2.960 1.00 0.00 H new ATOM 0 HH2 TRP A 25 1.836 -4.476 -5.088 1.00 0.00 H new ATOM 391 N CYS A 26 2.141 -11.313 -0.347 1.00 0.00 N ATOM 392 CA CYS A 26 3.388 -12.089 -0.601 1.00 0.00 C ATOM 393 C CYS A 26 3.004 -13.495 -1.062 1.00 0.00 C ATOM 394 O CYS A 26 1.876 -13.751 -1.431 1.00 0.00 O ATOM 395 CB CYS A 26 4.250 -12.145 0.679 1.00 0.00 C ATOM 396 SG CYS A 26 3.778 -13.557 1.724 1.00 0.00 S ATOM 0 H CYS A 26 1.403 -11.826 0.136 1.00 0.00 H new ATOM 0 HA CYS A 26 3.978 -11.604 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 26 5.303 -12.224 0.409 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.134 -11.218 1.240 1.00 0.00 H new ATOM 401 N ASN A 27 3.929 -14.406 -1.040 1.00 0.00 N ATOM 402 CA ASN A 27 3.609 -15.794 -1.475 1.00 0.00 C ATOM 403 C ASN A 27 3.713 -16.737 -0.274 1.00 0.00 C ATOM 404 O ASN A 27 3.891 -16.308 0.847 1.00 0.00 O ATOM 405 CB ASN A 27 4.594 -16.224 -2.564 1.00 0.00 C ATOM 406 CG ASN A 27 4.031 -15.839 -3.933 1.00 0.00 C ATOM 407 OD1 ASN A 27 3.084 -15.083 -4.022 1.00 0.00 O ATOM 408 ND2 ASN A 27 4.578 -16.327 -5.012 1.00 0.00 N ATOM 0 H ASN A 27 4.892 -14.254 -0.741 1.00 0.00 H new ATOM 0 HA ASN A 27 2.595 -15.832 -1.874 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.560 -15.744 -2.407 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.761 -17.300 -2.516 1.00 0.00 H new ATOM 0 HD21 ASN A 27 4.211 -16.074 -5.929 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.373 -16.962 -4.938 1.00 0.00 H new ATOM 415 N ALA A 28 3.596 -18.019 -0.494 1.00 0.00 N ATOM 416 CA ALA A 28 3.683 -18.978 0.645 1.00 0.00 C ATOM 417 C ALA A 28 5.140 -19.179 1.047 1.00 0.00 C ATOM 418 O ALA A 28 5.457 -19.981 1.903 1.00 0.00 O ATOM 419 CB ALA A 28 3.075 -20.321 0.235 1.00 0.00 C ATOM 0 H ALA A 28 3.445 -18.443 -1.409 1.00 0.00 H new ATOM 0 HA ALA A 28 3.131 -18.573 1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.140 -21.020 1.069 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.030 -20.179 -0.039 1.00 0.00 H new ATOM 0 HB3 ALA A 28 3.622 -20.723 -0.618 1.00 0.00 H new ATOM 425 N TRP A 29 6.030 -18.466 0.425 1.00 0.00 N ATOM 426 CA TRP A 29 7.468 -18.618 0.747 1.00 0.00 C ATOM 427 C TRP A 29 8.119 -17.238 0.859 1.00 0.00 C ATOM 428 O TRP A 29 9.317 -17.095 0.720 1.00 0.00 O ATOM 429 CB TRP A 29 8.131 -19.406 -0.366 1.00 0.00 C ATOM 430 CG TRP A 29 7.460 -20.731 -0.511 1.00 0.00 C ATOM 431 CD1 TRP A 29 6.160 -20.946 -0.830 1.00 0.00 C ATOM 432 CD2 TRP A 29 8.059 -22.026 -0.342 1.00 0.00 C ATOM 433 NE1 TRP A 29 5.937 -22.314 -0.864 1.00 0.00 N ATOM 434 CE2 TRP A 29 7.086 -23.023 -0.569 1.00 0.00 C ATOM 435 CE3 TRP A 29 9.355 -22.412 -0.013 1.00 0.00 C ATOM 436 CZ2 TRP A 29 7.403 -24.379 -0.470 1.00 0.00 C ATOM 437 CZ3 TRP A 29 9.689 -23.773 0.091 1.00 0.00 C ATOM 438 CH2 TRP A 29 8.713 -24.757 -0.140 1.00 0.00 C ATOM 0 H TRP A 29 5.820 -17.779 -0.299 1.00 0.00 H new ATOM 0 HA TRP A 29 7.585 -19.142 1.696 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.071 -18.852 -1.303 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.189 -19.545 -0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.423 -20.181 -1.025 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.037 -22.743 -1.080 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.110 -21.660 0.164 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 6.647 -25.130 -0.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 10.697 -24.063 0.349 1.00 0.00 H new ATOM 0 HH2 TRP A 29 8.971 -25.803 -0.064 1.00 0.00 H new ATOM 449 N CYS A 30 7.339 -16.217 1.107 1.00 0.00 N ATOM 450 CA CYS A 30 7.915 -14.841 1.226 1.00 0.00 C ATOM 451 C CYS A 30 8.752 -14.682 2.501 1.00 0.00 C ATOM 452 O CYS A 30 9.056 -13.576 2.885 1.00 0.00 O ATOM 453 CB CYS A 30 6.794 -13.806 1.253 1.00 0.00 C ATOM 454 SG CYS A 30 5.518 -14.311 2.437 1.00 0.00 S ATOM 0 H CYS A 30 6.328 -16.275 1.232 1.00 0.00 H new ATOM 0 HA CYS A 30 8.560 -14.686 0.361 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.194 -12.831 1.530 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.359 -13.702 0.259 1.00 0.00 H new ATOM 459 N SER A 31 9.119 -15.752 3.161 1.00 0.00 N ATOM 460 CA SER A 31 9.931 -15.619 4.408 1.00 0.00 C ATOM 461 C SER A 31 11.022 -14.571 4.183 1.00 0.00 C ATOM 462 O SER A 31 12.101 -14.877 3.716 1.00 0.00 O ATOM 463 CB SER A 31 10.578 -16.965 4.739 1.00 0.00 C ATOM 464 OG SER A 31 11.427 -16.812 5.869 1.00 0.00 O ATOM 0 H SER A 31 8.892 -16.709 2.891 1.00 0.00 H new ATOM 0 HA SER A 31 9.291 -15.312 5.235 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.810 -17.710 4.945 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.151 -17.326 3.885 1.00 0.00 H new ATOM 0 HG SER A 31 11.842 -17.673 6.085 1.00 0.00 H new ATOM 470 N SER A 32 10.729 -13.335 4.495 1.00 0.00 N ATOM 471 CA SER A 32 11.715 -12.238 4.285 1.00 0.00 C ATOM 472 C SER A 32 12.506 -12.490 3.014 1.00 0.00 C ATOM 473 O SER A 32 13.661 -12.867 3.040 1.00 0.00 O ATOM 474 CB SER A 32 12.669 -12.152 5.458 1.00 0.00 C ATOM 475 OG SER A 32 12.099 -12.806 6.585 1.00 0.00 O ATOM 0 H SER A 32 9.837 -13.038 4.891 1.00 0.00 H new ATOM 0 HA SER A 32 11.171 -11.298 4.198 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.622 -12.615 5.200 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.875 -11.109 5.696 1.00 0.00 H new ATOM 0 HG SER A 32 12.718 -12.751 7.343 1.00 0.00 H new ATOM 481 N ARG A 33 11.883 -12.278 1.905 1.00 0.00 N ATOM 482 CA ARG A 33 12.575 -12.494 0.602 1.00 0.00 C ATOM 483 C ARG A 33 12.394 -11.262 -0.285 1.00 0.00 C ATOM 484 O ARG A 33 13.187 -10.342 -0.257 1.00 0.00 O ATOM 485 CB ARG A 33 11.986 -13.721 -0.099 1.00 0.00 C ATOM 486 CG ARG A 33 12.980 -14.880 -0.019 1.00 0.00 C ATOM 487 CD ARG A 33 12.247 -16.153 0.407 1.00 0.00 C ATOM 488 NE ARG A 33 13.242 -17.220 0.704 1.00 0.00 N ATOM 489 CZ ARG A 33 13.003 -18.090 1.647 1.00 0.00 C ATOM 490 NH1 ARG A 33 12.205 -19.096 1.420 1.00 0.00 N ATOM 491 NH2 ARG A 33 13.563 -17.954 2.818 1.00 0.00 N ATOM 0 H ARG A 33 10.916 -11.962 1.834 1.00 0.00 H new ATOM 0 HA ARG A 33 13.637 -12.658 0.782 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.043 -14.003 0.370 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.766 -13.487 -1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 33 13.459 -15.030 -0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 33 13.770 -14.647 0.695 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.635 -15.956 1.287 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.572 -16.480 -0.384 1.00 0.00 H new ATOM 0 HE ARG A 33 14.110 -17.271 0.171 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.767 -19.203 0.505 1.00 0.00 H new ATOM 0 HH12 ARG A 33 12.019 -19.776 2.157 1.00 0.00 H new ATOM 0 HH21 ARG A 33 14.188 -17.168 2.996 1.00 0.00 H new ATOM 0 HH22 ARG A 33 13.376 -18.634 3.555 1.00 0.00 H new ATOM 505 N GLY A 34 11.355 -11.235 -1.071 1.00 0.00 N ATOM 506 CA GLY A 34 11.120 -10.064 -1.958 1.00 0.00 C ATOM 507 C GLY A 34 9.617 -9.851 -2.111 1.00 0.00 C ATOM 508 O GLY A 34 9.112 -9.668 -3.202 1.00 0.00 O ATOM 0 H GLY A 34 10.657 -11.976 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.586 -9.173 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.578 -10.232 -2.933 1.00 0.00 H new ATOM 512 N LYS A 35 8.896 -9.879 -1.024 1.00 0.00 N ATOM 513 CA LYS A 35 7.424 -9.685 -1.101 1.00 0.00 C ATOM 514 C LYS A 35 7.114 -8.533 -2.058 1.00 0.00 C ATOM 515 O LYS A 35 7.882 -7.602 -2.195 1.00 0.00 O ATOM 516 CB LYS A 35 6.882 -9.357 0.292 1.00 0.00 C ATOM 517 CG LYS A 35 7.470 -10.335 1.312 1.00 0.00 C ATOM 518 CD LYS A 35 8.570 -9.638 2.116 1.00 0.00 C ATOM 519 CE LYS A 35 8.135 -9.516 3.579 1.00 0.00 C ATOM 520 NZ LYS A 35 9.019 -10.359 4.431 1.00 0.00 N ATOM 0 H LYS A 35 9.265 -10.028 -0.085 1.00 0.00 H new ATOM 0 HA LYS A 35 6.952 -10.597 -1.467 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.141 -8.333 0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.794 -9.422 0.295 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.687 -10.693 1.981 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.876 -11.208 0.801 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.499 -10.204 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.768 -8.650 1.701 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.187 -8.476 3.900 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.097 -9.832 3.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.568 -10.511 5.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.176 -11.277 3.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 9.932 -9.879 4.566 1.00 0.00 H new ATOM 534 N VAL A 36 5.991 -8.586 -2.717 1.00 0.00 N ATOM 535 CA VAL A 36 5.628 -7.493 -3.661 1.00 0.00 C ATOM 536 C VAL A 36 4.681 -6.537 -2.941 1.00 0.00 C ATOM 537 O VAL A 36 3.496 -6.508 -3.191 1.00 0.00 O ATOM 538 CB VAL A 36 4.928 -8.073 -4.899 1.00 0.00 C ATOM 539 CG1 VAL A 36 5.504 -7.422 -6.157 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.149 -9.591 -4.970 1.00 0.00 C ATOM 0 H VAL A 36 5.308 -9.340 -2.643 1.00 0.00 H new ATOM 0 HA VAL A 36 6.527 -6.969 -3.985 1.00 0.00 H new ATOM 0 HB VAL A 36 3.859 -7.870 -4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.009 -7.832 -7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.341 -6.345 -6.117 1.00 0.00 H new ATOM 0 HG13 VAL A 36 6.573 -7.625 -6.214 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.648 -9.991 -5.852 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.217 -9.801 -5.033 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.739 -10.061 -4.076 1.00 0.00 H new ATOM 550 N LEU A 37 5.193 -5.784 -2.011 1.00 0.00 N ATOM 551 CA LEU A 37 4.338 -4.862 -1.232 1.00 0.00 C ATOM 552 C LEU A 37 4.593 -3.411 -1.650 1.00 0.00 C ATOM 553 O LEU A 37 5.667 -2.888 -1.461 1.00 0.00 O ATOM 554 CB LEU A 37 4.715 -5.039 0.237 1.00 0.00 C ATOM 555 CG LEU A 37 3.933 -6.208 0.841 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.853 -7.367 -0.161 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.630 -6.694 2.108 1.00 0.00 C ATOM 0 H LEU A 37 6.181 -5.771 -1.757 1.00 0.00 H new ATOM 0 HA LEU A 37 3.285 -5.083 -1.405 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.786 -5.222 0.327 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.501 -4.124 0.789 1.00 0.00 H new ATOM 0 HG LEU A 37 2.926 -5.867 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.294 -8.192 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.348 -7.031 -1.067 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.860 -7.703 -0.410 1.00 0.00 H new ATOM 0 HD21 LEU A 37 4.070 -7.526 2.535 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.640 -7.023 1.864 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.678 -5.880 2.832 1.00 0.00 H new ATOM 569 N GLU A 38 3.615 -2.750 -2.211 1.00 0.00 N ATOM 570 CA GLU A 38 3.825 -1.329 -2.614 1.00 0.00 C ATOM 571 C GLU A 38 2.550 -0.515 -2.366 1.00 0.00 C ATOM 572 O GLU A 38 1.447 -1.036 -2.384 1.00 0.00 O ATOM 573 CB GLU A 38 4.200 -1.254 -4.095 1.00 0.00 C ATOM 574 CG GLU A 38 3.522 -2.394 -4.856 1.00 0.00 C ATOM 575 CD GLU A 38 3.233 -1.949 -6.292 1.00 0.00 C ATOM 576 OE1 GLU A 38 3.195 -0.752 -6.523 1.00 0.00 O ATOM 577 OE2 GLU A 38 3.056 -2.812 -7.135 1.00 0.00 O ATOM 0 H GLU A 38 2.688 -3.128 -2.406 1.00 0.00 H new ATOM 0 HA GLU A 38 4.636 -0.914 -2.016 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.893 -0.294 -4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.282 -1.320 -4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.164 -3.275 -4.859 1.00 0.00 H new ATOM 0 HG3 GLU A 38 2.595 -2.677 -4.358 1.00 0.00 H new ATOM 584 N PHE A 39 2.694 0.767 -2.151 1.00 0.00 N ATOM 585 CA PHE A 39 1.509 1.628 -1.921 1.00 0.00 C ATOM 586 C PHE A 39 1.420 2.655 -3.055 1.00 0.00 C ATOM 587 O PHE A 39 2.355 2.832 -3.810 1.00 0.00 O ATOM 588 CB PHE A 39 1.643 2.352 -0.576 1.00 0.00 C ATOM 589 CG PHE A 39 1.915 1.346 0.519 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.494 0.019 0.375 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.593 1.742 1.681 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.749 -0.915 1.389 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.850 0.808 2.695 1.00 0.00 C ATOM 594 CZ PHE A 39 2.428 -0.521 2.548 1.00 0.00 C ATOM 0 H PHE A 39 3.591 1.252 -2.126 1.00 0.00 H new ATOM 0 HA PHE A 39 0.607 1.017 -1.901 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.452 3.080 -0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.729 2.905 -0.357 1.00 0.00 H new ATOM 0 HD1 PHE A 39 0.971 -0.286 -0.519 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.917 2.766 1.795 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.422 -1.938 1.276 1.00 0.00 H new ATOM 0 HE2 PHE A 39 3.373 1.112 3.589 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.627 -1.240 3.329 1.00 0.00 H new ATOM 604 N GLY A 40 0.311 3.331 -3.189 1.00 0.00 N ATOM 605 CA GLY A 40 0.189 4.336 -4.287 1.00 0.00 C ATOM 606 C GLY A 40 -0.811 5.424 -3.891 1.00 0.00 C ATOM 607 O GLY A 40 -1.054 5.663 -2.726 1.00 0.00 O ATOM 0 H GLY A 40 -0.510 3.233 -2.592 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.162 4.782 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.138 3.847 -5.205 1.00 0.00 H new ATOM 611 N CYS A 41 -1.398 6.084 -4.854 1.00 0.00 N ATOM 612 CA CYS A 41 -2.381 7.148 -4.540 1.00 0.00 C ATOM 613 C CYS A 41 -3.777 6.582 -4.739 1.00 0.00 C ATOM 614 O CYS A 41 -3.955 5.449 -5.136 1.00 0.00 O ATOM 615 CB CYS A 41 -2.167 8.329 -5.490 1.00 0.00 C ATOM 616 SG CYS A 41 -2.877 9.845 -4.797 1.00 0.00 S ATOM 0 H CYS A 41 -1.234 5.927 -5.848 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.257 7.488 -3.512 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.101 8.470 -5.669 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -2.627 8.114 -6.455 1.00 0.00 H new ATOM 621 N ALA A 42 -4.763 7.364 -4.467 1.00 0.00 N ATOM 622 CA ALA A 42 -6.161 6.883 -4.630 1.00 0.00 C ATOM 623 C ALA A 42 -7.143 7.959 -4.173 1.00 0.00 C ATOM 624 O ALA A 42 -6.765 9.032 -3.746 1.00 0.00 O ATOM 625 CB ALA A 42 -6.365 5.621 -3.790 1.00 0.00 C ATOM 0 H ALA A 42 -4.670 8.324 -4.136 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.340 6.660 -5.682 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.389 5.267 -3.908 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.673 4.847 -4.122 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.179 5.848 -2.740 1.00 0.00 H new ATOM 631 N ALA A 43 -8.405 7.665 -4.269 1.00 0.00 N ATOM 632 CA ALA A 43 -9.450 8.637 -3.855 1.00 0.00 C ATOM 633 C ALA A 43 -10.154 8.127 -2.593 1.00 0.00 C ATOM 634 O ALA A 43 -10.454 8.882 -1.691 1.00 0.00 O ATOM 635 CB ALA A 43 -10.472 8.786 -4.981 1.00 0.00 C ATOM 0 H ALA A 43 -8.763 6.778 -4.623 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.989 9.602 -3.647 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -11.241 9.498 -4.682 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.973 9.147 -5.880 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.932 7.819 -5.185 1.00 0.00 H new ATOM 641 N THR A 44 -10.420 6.849 -2.520 1.00 0.00 N ATOM 642 CA THR A 44 -11.099 6.299 -1.318 1.00 0.00 C ATOM 643 C THR A 44 -10.580 4.886 -1.043 1.00 0.00 C ATOM 644 O THR A 44 -10.190 4.171 -1.944 1.00 0.00 O ATOM 645 CB THR A 44 -12.609 6.253 -1.558 1.00 0.00 C ATOM 646 OG1 THR A 44 -13.256 5.769 -0.389 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.913 5.325 -2.734 1.00 0.00 C ATOM 0 H THR A 44 -10.195 6.165 -3.243 1.00 0.00 H new ATOM 0 HA THR A 44 -10.890 6.937 -0.459 1.00 0.00 H new ATOM 0 HB THR A 44 -12.972 7.255 -1.787 1.00 0.00 H new ATOM 0 HG1 THR A 44 -14.224 5.740 -0.539 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.989 5.293 -2.904 1.00 0.00 H new ATOM 0 HG22 THR A 44 -12.415 5.697 -3.629 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.552 4.322 -2.509 1.00 0.00 H new ATOM 655 N CYS A 45 -10.564 4.489 0.200 1.00 0.00 N ATOM 656 CA CYS A 45 -10.071 3.147 0.569 1.00 0.00 C ATOM 657 C CYS A 45 -10.522 2.108 -0.472 1.00 0.00 C ATOM 658 O CYS A 45 -11.696 2.031 -0.782 1.00 0.00 O ATOM 659 CB CYS A 45 -10.650 2.794 1.935 1.00 0.00 C ATOM 660 SG CYS A 45 -9.766 1.380 2.632 1.00 0.00 S ATOM 0 H CYS A 45 -10.880 5.056 0.986 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.982 3.145 0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -10.571 3.650 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.710 2.560 1.841 1.00 0.00 H new ATOM 665 N PRO A 46 -9.588 1.337 -0.991 1.00 0.00 N ATOM 666 CA PRO A 46 -9.890 0.307 -1.997 1.00 0.00 C ATOM 667 C PRO A 46 -10.340 -0.988 -1.314 1.00 0.00 C ATOM 668 O PRO A 46 -9.939 -1.289 -0.208 1.00 0.00 O ATOM 669 CB PRO A 46 -8.554 0.114 -2.720 1.00 0.00 C ATOM 670 CG PRO A 46 -7.449 0.617 -1.757 1.00 0.00 C ATOM 671 CD PRO A 46 -8.152 1.410 -0.640 1.00 0.00 C ATOM 0 HA PRO A 46 -10.697 0.586 -2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.399 -0.935 -2.973 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.536 0.673 -3.655 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -6.889 -0.221 -1.341 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.734 1.247 -2.286 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.959 0.974 0.340 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.803 2.442 -0.604 1.00 0.00 H new ATOM 679 N SER A 47 -11.173 -1.755 -1.964 1.00 0.00 N ATOM 680 CA SER A 47 -11.651 -3.027 -1.350 1.00 0.00 C ATOM 681 C SER A 47 -11.363 -4.195 -2.295 1.00 0.00 C ATOM 682 O SER A 47 -12.223 -5.006 -2.575 1.00 0.00 O ATOM 683 CB SER A 47 -13.156 -2.937 -1.097 1.00 0.00 C ATOM 684 OG SER A 47 -13.850 -3.151 -2.318 1.00 0.00 O ATOM 0 H SER A 47 -11.543 -1.556 -2.893 1.00 0.00 H new ATOM 0 HA SER A 47 -11.131 -3.189 -0.406 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.458 -3.680 -0.359 1.00 0.00 H new ATOM 0 HB3 SER A 47 -13.410 -1.959 -0.687 1.00 0.00 H new ATOM 0 HG SER A 47 -13.724 -4.079 -2.607 1.00 0.00 H new ATOM 690 N VAL A 48 -10.157 -4.290 -2.788 1.00 0.00 N ATOM 691 CA VAL A 48 -9.816 -5.409 -3.710 1.00 0.00 C ATOM 692 C VAL A 48 -8.900 -6.400 -2.988 1.00 0.00 C ATOM 693 O VAL A 48 -7.708 -6.441 -3.221 1.00 0.00 O ATOM 694 CB VAL A 48 -9.110 -4.852 -4.939 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.426 -5.986 -5.708 1.00 0.00 C ATOM 696 CG2 VAL A 48 -10.132 -4.165 -5.849 1.00 0.00 C ATOM 0 H VAL A 48 -9.395 -3.641 -2.592 1.00 0.00 H new ATOM 0 HA VAL A 48 -10.726 -5.922 -4.020 1.00 0.00 H new ATOM 0 HB VAL A 48 -8.358 -4.130 -4.621 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -7.923 -5.579 -6.586 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -7.694 -6.473 -5.064 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -9.173 -6.714 -6.023 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -9.626 -3.766 -6.728 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -10.886 -4.888 -6.160 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -10.613 -3.351 -5.307 1.00 0.00 H new ATOM 706 N ASN A 49 -9.446 -7.194 -2.107 1.00 0.00 N ATOM 707 CA ASN A 49 -8.614 -8.171 -1.365 1.00 0.00 C ATOM 708 C ASN A 49 -8.439 -9.452 -2.187 1.00 0.00 C ATOM 709 O ASN A 49 -8.436 -10.543 -1.654 1.00 0.00 O ATOM 710 CB ASN A 49 -9.292 -8.509 -0.035 1.00 0.00 C ATOM 711 CG ASN A 49 -8.275 -9.158 0.905 1.00 0.00 C ATOM 712 OD1 ASN A 49 -7.467 -9.961 0.483 1.00 0.00 O ATOM 713 ND2 ASN A 49 -8.280 -8.841 2.171 1.00 0.00 N ATOM 0 H ASN A 49 -10.438 -7.204 -1.871 1.00 0.00 H new ATOM 0 HA ASN A 49 -7.633 -7.733 -1.180 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.697 -7.605 0.419 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.131 -9.185 -0.203 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -7.605 -9.267 2.806 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -8.958 -8.167 2.525 1.00 0.00 H new ATOM 720 N THR A 50 -8.286 -9.333 -3.478 1.00 0.00 N ATOM 721 CA THR A 50 -8.103 -10.550 -4.320 1.00 0.00 C ATOM 722 C THR A 50 -6.748 -11.181 -4.001 1.00 0.00 C ATOM 723 O THR A 50 -5.758 -10.903 -4.647 1.00 0.00 O ATOM 724 CB THR A 50 -8.151 -10.162 -5.800 1.00 0.00 C ATOM 725 OG1 THR A 50 -7.926 -11.316 -6.597 1.00 0.00 O ATOM 726 CG2 THR A 50 -7.071 -9.119 -6.092 1.00 0.00 C ATOM 0 H THR A 50 -8.280 -8.448 -3.985 1.00 0.00 H new ATOM 0 HA THR A 50 -8.899 -11.264 -4.110 1.00 0.00 H new ATOM 0 HB THR A 50 -9.129 -9.743 -6.035 1.00 0.00 H new ATOM 0 HG1 THR A 50 -7.958 -11.070 -7.545 1.00 0.00 H new ATOM 0 HG21 THR A 50 -7.106 -8.844 -7.146 1.00 0.00 H new ATOM 0 HG22 THR A 50 -7.245 -8.234 -5.480 1.00 0.00 H new ATOM 0 HG23 THR A 50 -6.091 -9.535 -5.858 1.00 0.00 H new ATOM 734 N GLY A 51 -6.690 -12.020 -3.004 1.00 0.00 N ATOM 735 CA GLY A 51 -5.391 -12.654 -2.642 1.00 0.00 C ATOM 736 C GLY A 51 -4.386 -11.558 -2.286 1.00 0.00 C ATOM 737 O GLY A 51 -3.193 -11.785 -2.237 1.00 0.00 O ATOM 0 H GLY A 51 -7.484 -12.294 -2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -5.524 -13.331 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.018 -13.251 -3.474 1.00 0.00 H new ATOM 741 N THR A 52 -4.864 -10.369 -2.040 1.00 0.00 N ATOM 742 CA THR A 52 -3.948 -9.247 -1.688 1.00 0.00 C ATOM 743 C THR A 52 -4.489 -8.524 -0.453 1.00 0.00 C ATOM 744 O THR A 52 -5.673 -8.553 -0.180 1.00 0.00 O ATOM 745 CB THR A 52 -3.877 -8.268 -2.862 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.251 -8.903 -3.969 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.073 -7.034 -2.456 1.00 0.00 C ATOM 0 H THR A 52 -5.854 -10.125 -2.068 1.00 0.00 H new ATOM 0 HA THR A 52 -2.952 -9.636 -1.476 1.00 0.00 H new ATOM 0 HB THR A 52 -4.886 -7.963 -3.141 1.00 0.00 H new ATOM 0 HG1 THR A 52 -3.849 -9.587 -4.335 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.025 -6.339 -3.294 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.556 -6.547 -1.609 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.064 -7.334 -2.175 1.00 0.00 H new ATOM 755 N GLU A 53 -3.641 -7.877 0.300 1.00 0.00 N ATOM 756 CA GLU A 53 -4.130 -7.167 1.511 1.00 0.00 C ATOM 757 C GLU A 53 -4.122 -5.656 1.265 1.00 0.00 C ATOM 758 O GLU A 53 -3.165 -4.977 1.572 1.00 0.00 O ATOM 759 CB GLU A 53 -3.217 -7.493 2.695 1.00 0.00 C ATOM 760 CG GLU A 53 -2.761 -8.951 2.604 1.00 0.00 C ATOM 761 CD GLU A 53 -3.928 -9.875 2.957 1.00 0.00 C ATOM 762 OE1 GLU A 53 -4.569 -9.628 3.965 1.00 0.00 O ATOM 763 OE2 GLU A 53 -4.162 -10.812 2.212 1.00 0.00 O ATOM 0 H GLU A 53 -2.638 -7.811 0.129 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.147 -7.491 1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.352 -6.830 2.694 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.746 -7.325 3.633 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.403 -9.169 1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.927 -9.125 3.284 1.00 0.00 H new ATOM 770 N ILE A 54 -5.184 -5.117 0.726 1.00 0.00 N ATOM 771 CA ILE A 54 -5.216 -3.648 0.482 1.00 0.00 C ATOM 772 C ILE A 54 -5.923 -2.966 1.653 1.00 0.00 C ATOM 773 O ILE A 54 -6.734 -3.563 2.334 1.00 0.00 O ATOM 774 CB ILE A 54 -5.933 -3.348 -0.858 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.148 -2.271 -1.608 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.373 -2.862 -0.647 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.506 -2.321 -3.095 1.00 0.00 C ATOM 0 H ILE A 54 -6.023 -5.626 0.447 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.200 -3.259 0.409 1.00 0.00 H new ATOM 0 HB ILE A 54 -5.975 -4.274 -1.431 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.379 -1.287 -1.200 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.077 -2.427 -1.475 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.836 -2.664 -1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.943 -3.629 -0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -7.365 -1.947 -0.055 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -4.947 -1.553 -3.630 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.252 -3.302 -3.498 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.574 -2.144 -3.218 1.00 0.00 H new ATOM 789 N LYS A 55 -5.623 -1.725 1.895 1.00 0.00 N ATOM 790 CA LYS A 55 -6.279 -1.016 3.022 1.00 0.00 C ATOM 791 C LYS A 55 -6.258 0.487 2.759 1.00 0.00 C ATOM 792 O LYS A 55 -5.862 0.941 1.700 1.00 0.00 O ATOM 793 CB LYS A 55 -5.537 -1.319 4.325 1.00 0.00 C ATOM 794 CG LYS A 55 -5.764 -2.781 4.715 1.00 0.00 C ATOM 795 CD LYS A 55 -5.361 -2.988 6.176 1.00 0.00 C ATOM 796 CE LYS A 55 -6.262 -4.051 6.808 1.00 0.00 C ATOM 797 NZ LYS A 55 -5.470 -5.290 7.052 1.00 0.00 N ATOM 0 H LYS A 55 -4.953 -1.171 1.362 1.00 0.00 H new ATOM 0 HA LYS A 55 -7.311 -1.355 3.110 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.471 -1.126 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.891 -0.661 5.119 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.812 -3.047 4.574 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.179 -3.436 4.069 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -4.318 -3.298 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.447 -2.050 6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -6.677 -3.681 7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.104 -4.268 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -6.081 -6.014 7.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -5.094 -5.645 6.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -4.681 -5.077 7.695 1.00 0.00 H new ATOM 811 N CYS A 56 -6.683 1.260 3.718 1.00 0.00 N ATOM 812 CA CYS A 56 -6.704 2.738 3.538 1.00 0.00 C ATOM 813 C CYS A 56 -5.508 3.345 4.262 1.00 0.00 C ATOM 814 O CYS A 56 -5.114 2.891 5.318 1.00 0.00 O ATOM 815 CB CYS A 56 -7.998 3.332 4.124 1.00 0.00 C ATOM 816 SG CYS A 56 -9.216 2.027 4.463 1.00 0.00 S ATOM 0 H CYS A 56 -7.018 0.930 4.623 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.659 2.965 2.473 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.771 3.871 5.044 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.419 4.056 3.426 1.00 0.00 H new ATOM 821 N CYS A 57 -4.922 4.365 3.703 1.00 0.00 N ATOM 822 CA CYS A 57 -3.748 4.992 4.364 1.00 0.00 C ATOM 823 C CYS A 57 -3.522 6.390 3.796 1.00 0.00 C ATOM 824 O CYS A 57 -3.625 6.619 2.609 1.00 0.00 O ATOM 825 CB CYS A 57 -2.504 4.137 4.107 1.00 0.00 C ATOM 826 SG CYS A 57 -1.023 5.034 4.645 1.00 0.00 S ATOM 0 H CYS A 57 -5.205 4.790 2.820 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.934 5.062 5.436 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.583 3.192 4.644 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -2.430 3.896 3.047 1.00 0.00 H new ATOM 831 N SER A 58 -3.202 7.328 4.628 1.00 0.00 N ATOM 832 CA SER A 58 -2.954 8.697 4.116 1.00 0.00 C ATOM 833 C SER A 58 -1.759 9.303 4.842 1.00 0.00 C ATOM 834 O SER A 58 -1.411 10.449 4.633 1.00 0.00 O ATOM 835 CB SER A 58 -4.192 9.566 4.337 1.00 0.00 C ATOM 836 OG SER A 58 -4.577 9.497 5.704 1.00 0.00 O ATOM 0 H SER A 58 -3.101 7.210 5.636 1.00 0.00 H new ATOM 0 HA SER A 58 -2.741 8.650 3.048 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.980 10.598 4.059 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.008 9.225 3.700 1.00 0.00 H new ATOM 0 HG SER A 58 -5.370 10.055 5.849 1.00 0.00 H new ATOM 842 N ALA A 59 -1.123 8.548 5.691 1.00 0.00 N ATOM 843 CA ALA A 59 0.052 9.095 6.421 1.00 0.00 C ATOM 844 C ALA A 59 0.849 7.937 7.022 1.00 0.00 C ATOM 845 O ALA A 59 1.369 7.099 6.315 1.00 0.00 O ATOM 846 CB ALA A 59 -0.438 10.034 7.522 1.00 0.00 C ATOM 0 H ALA A 59 -1.364 7.581 5.910 1.00 0.00 H new ATOM 0 HA ALA A 59 0.696 9.653 5.741 1.00 0.00 H new ATOM 0 HB1 ALA A 59 0.418 10.439 8.062 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -1.006 10.851 7.077 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -1.075 9.483 8.213 1.00 0.00 H new ATOM 852 N ASP A 60 0.915 7.863 8.325 1.00 0.00 N ATOM 853 CA ASP A 60 1.639 6.741 8.969 1.00 0.00 C ATOM 854 C ASP A 60 0.601 5.691 9.335 1.00 0.00 C ATOM 855 O ASP A 60 0.688 5.022 10.345 1.00 0.00 O ATOM 856 CB ASP A 60 2.350 7.237 10.231 1.00 0.00 C ATOM 857 CG ASP A 60 2.959 6.049 10.977 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.018 5.599 10.571 1.00 0.00 O ATOM 859 OD2 ASP A 60 2.356 5.609 11.942 1.00 0.00 O ATOM 0 H ASP A 60 0.496 8.535 8.968 1.00 0.00 H new ATOM 0 HA ASP A 60 2.391 6.325 8.298 1.00 0.00 H new ATOM 0 HB2 ASP A 60 3.130 7.951 9.965 1.00 0.00 H new ATOM 0 HB3 ASP A 60 1.645 7.761 10.876 1.00 0.00 H new ATOM 864 N LYS A 61 -0.393 5.559 8.504 1.00 0.00 N ATOM 865 CA LYS A 61 -1.467 4.575 8.765 1.00 0.00 C ATOM 866 C LYS A 61 -1.338 3.421 7.772 1.00 0.00 C ATOM 867 O LYS A 61 -2.096 2.471 7.804 1.00 0.00 O ATOM 868 CB LYS A 61 -2.830 5.253 8.594 1.00 0.00 C ATOM 869 CG LYS A 61 -3.926 4.191 8.488 1.00 0.00 C ATOM 870 CD LYS A 61 -5.279 4.814 8.835 1.00 0.00 C ATOM 871 CE LYS A 61 -5.270 5.274 10.294 1.00 0.00 C ATOM 872 NZ LYS A 61 -6.606 5.020 10.902 1.00 0.00 N ATOM 0 H LYS A 61 -0.504 6.099 7.646 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.381 4.193 9.782 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -3.028 5.911 9.440 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -2.827 5.876 7.700 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.952 3.780 7.479 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -3.711 3.363 9.164 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.481 5.659 8.177 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.077 4.088 8.676 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.498 4.741 10.850 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.028 6.335 10.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.601 5.332 11.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -7.332 5.547 10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.819 4.003 10.860 1.00 0.00 H new ATOM 886 N CYS A 62 -0.387 3.500 6.885 1.00 0.00 N ATOM 887 CA CYS A 62 -0.212 2.414 5.885 1.00 0.00 C ATOM 888 C CYS A 62 0.048 1.092 6.611 1.00 0.00 C ATOM 889 O CYS A 62 -0.060 0.026 6.038 1.00 0.00 O ATOM 890 CB CYS A 62 0.973 2.744 4.974 1.00 0.00 C ATOM 891 SG CYS A 62 0.515 4.039 3.787 1.00 0.00 S ATOM 0 H CYS A 62 0.277 4.271 6.810 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.115 2.324 5.282 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.821 3.075 5.574 1.00 0.00 H new ATOM 0 HB3 CYS A 62 1.291 1.848 4.440 1.00 0.00 H new ATOM 896 N ASN A 63 0.389 1.152 7.869 1.00 0.00 N ATOM 897 CA ASN A 63 0.652 -0.097 8.632 1.00 0.00 C ATOM 898 C ASN A 63 -0.528 -0.386 9.565 1.00 0.00 C ATOM 899 O ASN A 63 -0.979 -1.508 9.682 1.00 0.00 O ATOM 900 CB ASN A 63 1.929 0.068 9.459 1.00 0.00 C ATOM 901 CG ASN A 63 1.835 1.346 10.294 1.00 0.00 C ATOM 902 OD1 ASN A 63 1.287 1.298 11.478 1.00 0.00 O flip ATOM 903 ND2 ASN A 63 2.261 2.399 9.864 1.00 0.00 N flip ATOM 0 H ASN A 63 0.497 2.015 8.401 1.00 0.00 H new ATOM 0 HA ASN A 63 0.775 -0.927 7.936 1.00 0.00 H new ATOM 0 HB2 ASN A 63 2.067 -0.795 10.110 1.00 0.00 H new ATOM 0 HB3 ASN A 63 2.797 0.114 8.802 1.00 0.00 H new ATOM 0 HD21 ASN A 63 2.689 2.436 8.939 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.191 3.246 10.428 1.00 0.00 H new ATOM 910 N THR A 64 -1.034 0.618 10.231 1.00 0.00 N ATOM 911 CA THR A 64 -2.183 0.401 11.153 1.00 0.00 C ATOM 912 C THR A 64 -1.835 -0.687 12.169 1.00 0.00 C ATOM 913 O THR A 64 -0.741 -1.217 12.173 1.00 0.00 O ATOM 914 CB THR A 64 -3.416 -0.002 10.352 1.00 0.00 C ATOM 915 OG1 THR A 64 -3.037 -0.339 9.026 1.00 0.00 O ATOM 916 CG2 THR A 64 -4.377 1.180 10.332 1.00 0.00 C ATOM 0 H THR A 64 -0.699 1.580 10.175 1.00 0.00 H new ATOM 0 HA THR A 64 -2.395 1.327 11.688 1.00 0.00 H new ATOM 0 HB THR A 64 -3.896 -0.868 10.807 1.00 0.00 H new ATOM 0 HG1 THR A 64 -2.600 -1.216 9.024 1.00 0.00 H new ATOM 0 HG21 THR A 64 -5.268 0.915 9.763 1.00 0.00 H new ATOM 0 HG22 THR A 64 -4.661 1.436 11.353 1.00 0.00 H new ATOM 0 HG23 THR A 64 -3.891 2.037 9.865 1.00 0.00 H new ATOM 924 N TYR A 65 -2.754 -0.999 13.043 1.00 0.00 N ATOM 925 CA TYR A 65 -2.502 -2.025 14.092 1.00 0.00 C ATOM 926 C TYR A 65 -1.602 -3.156 13.558 1.00 0.00 C ATOM 927 O TYR A 65 -0.582 -3.449 14.149 1.00 0.00 O ATOM 928 CB TYR A 65 -3.843 -2.582 14.602 1.00 0.00 C ATOM 929 CG TYR A 65 -3.633 -3.922 15.273 1.00 0.00 C ATOM 930 CD1 TYR A 65 -3.704 -5.101 14.521 1.00 0.00 C ATOM 931 CD2 TYR A 65 -3.367 -3.983 16.648 1.00 0.00 C ATOM 932 CE1 TYR A 65 -3.509 -6.343 15.143 1.00 0.00 C ATOM 933 CE2 TYR A 65 -3.172 -5.223 17.270 1.00 0.00 C ATOM 934 CZ TYR A 65 -3.243 -6.403 16.518 1.00 0.00 C ATOM 935 OH TYR A 65 -3.051 -7.624 17.132 1.00 0.00 O ATOM 0 H TYR A 65 -3.683 -0.579 13.073 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.975 -1.556 14.923 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -4.292 -1.881 15.306 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -4.540 -2.689 13.771 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.909 -5.054 13.462 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -3.312 -3.074 17.228 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -3.564 -7.252 14.563 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -2.967 -5.269 18.329 1.00 0.00 H new ATOM 0 HH TYR A 65 -2.876 -7.486 18.086 1.00 0.00 H new ATOM 945 N PRO A 66 -1.991 -3.758 12.460 1.00 0.00 N ATOM 946 CA PRO A 66 -1.213 -4.851 11.847 1.00 0.00 C ATOM 947 C PRO A 66 0.018 -4.292 11.127 1.00 0.00 C ATOM 948 O PRO A 66 0.919 -3.830 11.807 1.00 0.00 O ATOM 949 CB PRO A 66 -2.191 -5.475 10.849 1.00 0.00 C ATOM 950 CG PRO A 66 -3.245 -4.388 10.539 1.00 0.00 C ATOM 951 CD PRO A 66 -3.225 -3.412 11.729 1.00 0.00 C ATOM 952 OXT PRO A 66 0.038 -4.339 9.909 1.00 0.00 O ATOM 0 HA PRO A 66 -0.839 -5.571 12.575 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -1.675 -5.786 9.941 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -2.661 -6.364 11.269 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.008 -3.871 9.609 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -4.234 -4.830 10.415 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.212 -2.375 11.393 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.107 -3.532 12.358 1.00 0.00 H new TER 960 PRO A 66