USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 389 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 16 THR OG1 : rot 180:sc= -1.06 USER MOD Set 1.2: A 65 ASN : amide:sc= -0.439 K(o=-1.5,f=-3.9) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -130:sc= 0.0864 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -1.74! C(o=-1.7!,f=-3!) USER MOD Single : A 4 LYS NZ :NH3+ 141:sc= -1.18 (180deg=-3.75!) USER MOD Single : A 5 THR OG1 : rot -137:sc= -2.55! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.04 USER MOD Single : A 13 ASN : amide:sc= -0.204 X(o=-0.2,f=-0.2) USER MOD Single : A 14 SER OG : rot 180:sc= -0.61 USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= 0.614 (180deg=0.173) USER MOD Single : A 22 ASN :FLIP amide:sc= -2.36 F(o=-3.3!,f=-2.4) USER MOD Single : A 26 LYS NZ :NH3+ 160:sc= 0.0237 (180deg=-0.543) USER MOD Single : A 28 SER OG : rot 45:sc= -1.97! USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.0506 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0432 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 60 CYS SG : rot -147:sc= -0.955! USER MOD Single : A 62 THR OG1 : rot 180:sc= 0.015 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -9.42! C(o=-9.4!,f=-9.2!) USER MOD Single : A 68 HIS :FLIP no HD1:sc= -0.853 F(o=-2.1!,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.178 11.540 -2.128 1.00 0.00 N ATOM 2 CA MET A 1 9.390 10.976 -0.764 1.00 0.00 C ATOM 3 C MET A 1 9.850 9.529 -0.870 1.00 0.00 C ATOM 4 O MET A 1 10.080 9.011 -1.943 1.00 0.00 O ATOM 5 CB MET A 1 8.077 11.011 0.020 1.00 0.00 C ATOM 6 CG MET A 1 7.869 12.412 0.588 1.00 0.00 C ATOM 7 SD MET A 1 6.880 12.313 2.100 1.00 0.00 S ATOM 8 CE MET A 1 7.913 13.401 3.109 1.00 0.00 C ATOM 0 H1 MET A 1 9.674 12.451 -2.208 1.00 0.00 H new ATOM 0 H2 MET A 1 9.551 10.879 -2.839 1.00 0.00 H new ATOM 0 H3 MET A 1 8.161 11.684 -2.290 1.00 0.00 H new ATOM 0 HA MET A 1 10.147 11.571 -0.253 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.244 10.742 -0.630 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.102 10.278 0.827 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.832 12.876 0.801 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.367 13.042 -0.146 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.483 13.488 4.107 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.918 12.985 3.181 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.961 14.387 2.648 1.00 0.00 H new ATOM 20 N GLN A 2 9.955 8.863 0.242 1.00 0.00 N ATOM 21 CA GLN A 2 10.365 7.445 0.215 1.00 0.00 C ATOM 22 C GLN A 2 9.204 6.612 0.751 1.00 0.00 C ATOM 23 O GLN A 2 8.880 6.668 1.922 1.00 0.00 O ATOM 24 CB GLN A 2 11.610 7.234 1.082 1.00 0.00 C ATOM 25 CG GLN A 2 12.695 8.233 0.673 1.00 0.00 C ATOM 26 CD GLN A 2 12.987 9.176 1.840 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.516 8.763 2.852 1.00 0.00 O ATOM 28 NE2 GLN A 2 12.663 10.436 1.741 1.00 0.00 N ATOM 0 H GLN A 2 9.773 9.245 1.170 1.00 0.00 H new ATOM 0 HA GLN A 2 10.611 7.144 -0.803 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.359 7.365 2.135 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.978 6.214 0.966 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.602 7.702 0.385 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.369 8.804 -0.197 1.00 0.00 H new ATOM 0 HE21 GLN A 2 12.219 10.783 0.891 1.00 0.00 H new ATOM 0 HE22 GLN A 2 12.854 11.074 2.514 1.00 0.00 H new ATOM 37 N CYS A 3 8.553 5.858 -0.090 1.00 0.00 N ATOM 38 CA CYS A 3 7.401 5.057 0.395 1.00 0.00 C ATOM 39 C CYS A 3 7.395 3.683 -0.279 1.00 0.00 C ATOM 40 O CYS A 3 7.455 3.571 -1.487 1.00 0.00 O ATOM 41 CB CYS A 3 6.107 5.812 0.084 1.00 0.00 C ATOM 42 SG CYS A 3 6.007 7.246 1.167 1.00 0.00 S ATOM 0 H CYS A 3 8.768 5.764 -1.083 1.00 0.00 H new ATOM 0 HA CYS A 3 7.483 4.907 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.093 6.124 -0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.244 5.163 0.235 1.00 0.00 H new ATOM 47 N LYS A 4 7.336 2.636 0.499 1.00 0.00 N ATOM 48 CA LYS A 4 7.338 1.263 -0.085 1.00 0.00 C ATOM 49 C LYS A 4 6.139 1.088 -1.021 1.00 0.00 C ATOM 50 O LYS A 4 5.121 1.734 -0.872 1.00 0.00 O ATOM 51 CB LYS A 4 7.252 0.234 1.044 1.00 0.00 C ATOM 52 CG LYS A 4 8.661 -0.188 1.463 1.00 0.00 C ATOM 53 CD LYS A 4 8.802 -1.704 1.324 1.00 0.00 C ATOM 54 CE LYS A 4 8.901 -2.075 -0.157 1.00 0.00 C ATOM 55 NZ LYS A 4 10.217 -2.725 -0.415 1.00 0.00 N ATOM 0 H LYS A 4 7.286 2.672 1.517 1.00 0.00 H new ATOM 0 HA LYS A 4 8.258 1.117 -0.652 1.00 0.00 H new ATOM 0 HB2 LYS A 4 6.720 0.658 1.896 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.684 -0.636 0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.402 0.315 0.842 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.851 0.113 2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 4 9.689 -2.047 1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.946 -2.202 1.778 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.090 -2.750 -0.430 1.00 0.00 H new ATOM 0 HE3 LYS A 4 8.795 -1.183 -0.775 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.092 -3.507 -1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.877 -2.027 -0.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.602 -3.095 0.477 1.00 0.00 H new ATOM 69 N THR A 5 6.253 0.212 -1.983 1.00 0.00 N ATOM 70 CA THR A 5 5.122 -0.016 -2.927 1.00 0.00 C ATOM 71 C THR A 5 5.292 -1.374 -3.609 1.00 0.00 C ATOM 72 O THR A 5 4.887 -1.568 -4.739 1.00 0.00 O ATOM 73 CB THR A 5 5.105 1.089 -3.988 1.00 0.00 C ATOM 74 OG1 THR A 5 6.380 1.168 -4.610 1.00 0.00 O ATOM 75 CG2 THR A 5 4.771 2.426 -3.327 1.00 0.00 C ATOM 0 H THR A 5 7.082 -0.356 -2.156 1.00 0.00 H new ATOM 0 HA THR A 5 4.183 -0.001 -2.374 1.00 0.00 H new ATOM 0 HB THR A 5 4.350 0.860 -4.740 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.636 2.108 -4.714 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.759 3.212 -4.082 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.791 2.363 -2.853 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.524 2.658 -2.574 1.00 0.00 H new ATOM 83 N CYS A 6 5.885 -2.319 -2.932 1.00 0.00 N ATOM 84 CA CYS A 6 6.076 -3.665 -3.544 1.00 0.00 C ATOM 85 C CYS A 6 4.727 -4.390 -3.597 1.00 0.00 C ATOM 86 O CYS A 6 3.686 -3.770 -3.684 1.00 0.00 O ATOM 87 CB CYS A 6 7.071 -4.469 -2.704 1.00 0.00 C ATOM 88 SG CYS A 6 6.417 -4.690 -1.032 1.00 0.00 S ATOM 0 H CYS A 6 6.245 -2.218 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 6 6.468 -3.560 -4.556 1.00 0.00 H new ATOM 0 HB2 CYS A 6 7.251 -5.440 -3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.030 -3.952 -2.665 1.00 0.00 H new ATOM 93 N SER A 7 4.729 -5.695 -3.553 1.00 0.00 N ATOM 94 CA SER A 7 3.438 -6.439 -3.606 1.00 0.00 C ATOM 95 C SER A 7 3.302 -7.326 -2.367 1.00 0.00 C ATOM 96 O SER A 7 2.211 -7.626 -1.924 1.00 0.00 O ATOM 97 CB SER A 7 3.407 -7.311 -4.860 1.00 0.00 C ATOM 98 OG SER A 7 4.211 -6.716 -5.868 1.00 0.00 O ATOM 0 H SER A 7 5.565 -6.276 -3.483 1.00 0.00 H new ATOM 0 HA SER A 7 2.612 -5.728 -3.633 1.00 0.00 H new ATOM 0 HB2 SER A 7 3.774 -8.311 -4.630 1.00 0.00 H new ATOM 0 HB3 SER A 7 2.382 -7.421 -5.215 1.00 0.00 H new ATOM 0 HG SER A 7 4.194 -7.275 -6.673 1.00 0.00 H new ATOM 104 N PHE A 8 4.401 -7.757 -1.811 1.00 0.00 N ATOM 105 CA PHE A 8 4.334 -8.634 -0.607 1.00 0.00 C ATOM 106 C PHE A 8 3.803 -7.838 0.588 1.00 0.00 C ATOM 107 O PHE A 8 3.780 -6.623 0.580 1.00 0.00 O ATOM 108 CB PHE A 8 5.735 -9.160 -0.284 1.00 0.00 C ATOM 109 CG PHE A 8 5.941 -10.493 -0.959 1.00 0.00 C ATOM 110 CD1 PHE A 8 5.309 -10.764 -2.179 1.00 0.00 C ATOM 111 CD2 PHE A 8 6.763 -11.460 -0.367 1.00 0.00 C ATOM 112 CE1 PHE A 8 5.500 -12.000 -2.806 1.00 0.00 C ATOM 113 CE2 PHE A 8 6.954 -12.695 -0.995 1.00 0.00 C ATOM 114 CZ PHE A 8 6.323 -12.966 -2.214 1.00 0.00 C ATOM 0 H PHE A 8 5.342 -7.540 -2.138 1.00 0.00 H new ATOM 0 HA PHE A 8 3.664 -9.470 -0.808 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.489 -8.449 -0.622 1.00 0.00 H new ATOM 0 HB3 PHE A 8 5.856 -9.264 0.794 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.674 -10.019 -2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 8 7.249 -11.252 0.575 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.013 -12.209 -3.747 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.589 -13.440 -0.539 1.00 0.00 H new ATOM 0 HZ PHE A 8 6.471 -13.920 -2.698 1.00 0.00 H new ATOM 124 N TYR A 9 3.386 -8.519 1.619 1.00 0.00 N ATOM 125 CA TYR A 9 2.864 -7.809 2.827 1.00 0.00 C ATOM 126 C TYR A 9 3.979 -7.721 3.863 1.00 0.00 C ATOM 127 O TYR A 9 3.746 -7.800 5.054 1.00 0.00 O ATOM 128 CB TYR A 9 1.677 -8.571 3.440 1.00 0.00 C ATOM 129 CG TYR A 9 1.419 -9.853 2.685 1.00 0.00 C ATOM 130 CD1 TYR A 9 0.992 -9.803 1.354 1.00 0.00 C ATOM 131 CD2 TYR A 9 1.607 -11.088 3.315 1.00 0.00 C ATOM 132 CE1 TYR A 9 0.751 -10.989 0.652 1.00 0.00 C ATOM 133 CE2 TYR A 9 1.367 -12.275 2.613 1.00 0.00 C ATOM 134 CZ TYR A 9 0.938 -12.226 1.281 1.00 0.00 C ATOM 135 OH TYR A 9 0.700 -13.395 0.588 1.00 0.00 O ATOM 0 H TYR A 9 3.383 -9.537 1.680 1.00 0.00 H new ATOM 0 HA TYR A 9 2.528 -6.815 2.533 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.883 -8.795 4.487 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.785 -7.944 3.418 1.00 0.00 H new ATOM 0 HD1 TYR A 9 0.848 -8.849 0.868 1.00 0.00 H new ATOM 0 HD2 TYR A 9 1.937 -11.125 4.343 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.421 -10.950 -0.375 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.513 -13.229 3.099 1.00 0.00 H new ATOM 0 HH TYR A 9 0.879 -14.163 1.170 1.00 0.00 H new ATOM 145 N THR A 10 5.194 -7.575 3.418 1.00 0.00 N ATOM 146 CA THR A 10 6.331 -7.501 4.373 1.00 0.00 C ATOM 147 C THR A 10 7.628 -7.340 3.585 1.00 0.00 C ATOM 148 O THR A 10 8.473 -8.211 3.579 1.00 0.00 O ATOM 149 CB THR A 10 6.382 -8.797 5.185 1.00 0.00 C ATOM 150 OG1 THR A 10 7.714 -9.035 5.619 1.00 0.00 O ATOM 151 CG2 THR A 10 5.910 -9.960 4.307 1.00 0.00 C ATOM 0 H THR A 10 5.449 -7.504 2.433 1.00 0.00 H new ATOM 0 HA THR A 10 6.204 -6.653 5.046 1.00 0.00 H new ATOM 0 HB THR A 10 5.732 -8.710 6.056 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.283 -9.220 4.843 1.00 0.00 H new ATOM 0 HG21 THR A 10 5.944 -10.886 4.881 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.888 -9.775 3.977 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.562 -10.047 3.438 1.00 0.00 H new ATOM 159 N CYS A 11 7.789 -6.237 2.911 1.00 0.00 N ATOM 160 CA CYS A 11 9.029 -6.029 2.118 1.00 0.00 C ATOM 161 C CYS A 11 10.080 -5.323 2.981 1.00 0.00 C ATOM 162 O CYS A 11 9.925 -4.164 3.311 1.00 0.00 O ATOM 163 CB CYS A 11 8.705 -5.165 0.897 1.00 0.00 C ATOM 164 SG CYS A 11 7.619 -6.092 -0.216 1.00 0.00 S ATOM 0 H CYS A 11 7.116 -5.472 2.875 1.00 0.00 H new ATOM 0 HA CYS A 11 9.421 -6.993 1.793 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.221 -4.240 1.209 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.623 -4.886 0.380 1.00 0.00 H new ATOM 169 N PRO A 12 11.128 -6.038 3.317 1.00 0.00 N ATOM 170 CA PRO A 12 12.225 -5.493 4.134 1.00 0.00 C ATOM 171 C PRO A 12 13.082 -4.565 3.278 1.00 0.00 C ATOM 172 O PRO A 12 13.789 -3.712 3.776 1.00 0.00 O ATOM 173 CB PRO A 12 13.015 -6.735 4.560 1.00 0.00 C ATOM 174 CG PRO A 12 12.675 -7.835 3.530 1.00 0.00 C ATOM 175 CD PRO A 12 11.320 -7.445 2.909 1.00 0.00 C ATOM 0 HA PRO A 12 11.886 -4.909 4.989 1.00 0.00 H new ATOM 0 HB2 PRO A 12 14.086 -6.530 4.572 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.738 -7.046 5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 12 13.448 -7.903 2.765 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.616 -8.812 4.010 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.335 -7.547 1.824 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.515 -8.080 3.278 1.00 0.00 H new ATOM 183 N ASN A 13 13.010 -4.723 1.986 1.00 0.00 N ATOM 184 CA ASN A 13 13.808 -3.848 1.083 1.00 0.00 C ATOM 185 C ASN A 13 13.365 -2.395 1.284 1.00 0.00 C ATOM 186 O ASN A 13 13.114 -1.967 2.392 1.00 0.00 O ATOM 187 CB ASN A 13 13.574 -4.271 -0.369 1.00 0.00 C ATOM 188 CG ASN A 13 13.652 -5.795 -0.477 1.00 0.00 C ATOM 189 OD1 ASN A 13 12.670 -6.447 -0.768 1.00 0.00 O ATOM 190 ND2 ASN A 13 14.789 -6.396 -0.253 1.00 0.00 N ATOM 0 H ASN A 13 12.433 -5.420 1.516 1.00 0.00 H new ATOM 0 HA ASN A 13 14.870 -3.940 1.312 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.599 -3.922 -0.708 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.320 -3.811 -1.017 1.00 0.00 H new ATOM 0 HD21 ASN A 13 14.851 -7.412 -0.323 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.615 -5.850 -0.008 1.00 0.00 H new ATOM 197 N SER A 14 13.264 -1.629 0.231 1.00 0.00 N ATOM 198 CA SER A 14 12.834 -0.212 0.390 1.00 0.00 C ATOM 199 C SER A 14 12.593 0.408 -0.987 1.00 0.00 C ATOM 200 O SER A 14 13.367 0.220 -1.906 1.00 0.00 O ATOM 201 CB SER A 14 13.928 0.575 1.115 1.00 0.00 C ATOM 202 OG SER A 14 15.042 -0.277 1.349 1.00 0.00 O ATOM 0 H SER A 14 13.460 -1.922 -0.726 1.00 0.00 H new ATOM 0 HA SER A 14 11.912 -0.177 0.971 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.232 1.434 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.548 0.963 2.060 1.00 0.00 H new ATOM 0 HG SER A 14 15.746 0.224 1.812 1.00 0.00 H new ATOM 208 N GLU A 15 11.530 1.151 -1.140 1.00 0.00 N ATOM 209 CA GLU A 15 11.252 1.782 -2.460 1.00 0.00 C ATOM 210 C GLU A 15 11.079 3.292 -2.287 1.00 0.00 C ATOM 211 O GLU A 15 9.981 3.798 -2.137 1.00 0.00 O ATOM 212 CB GLU A 15 9.983 1.191 -3.067 1.00 0.00 C ATOM 213 CG GLU A 15 10.049 1.328 -4.587 1.00 0.00 C ATOM 214 CD GLU A 15 8.763 1.976 -5.102 1.00 0.00 C ATOM 215 OE1 GLU A 15 8.138 2.692 -4.337 1.00 0.00 O ATOM 216 OE2 GLU A 15 8.425 1.746 -6.252 1.00 0.00 O ATOM 0 H GLU A 15 10.845 1.347 -0.410 1.00 0.00 H new ATOM 0 HA GLU A 15 12.092 1.587 -3.127 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.885 0.142 -2.787 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.105 1.707 -2.680 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.911 1.932 -4.870 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.182 0.348 -5.045 1.00 0.00 H new ATOM 223 N THR A 16 12.161 4.013 -2.306 1.00 0.00 N ATOM 224 CA THR A 16 12.078 5.488 -2.148 1.00 0.00 C ATOM 225 C THR A 16 11.438 6.105 -3.399 1.00 0.00 C ATOM 226 O THR A 16 12.020 6.107 -4.465 1.00 0.00 O ATOM 227 CB THR A 16 13.488 6.057 -1.956 1.00 0.00 C ATOM 228 OG1 THR A 16 13.940 5.759 -0.643 1.00 0.00 O ATOM 229 CG2 THR A 16 13.467 7.573 -2.160 1.00 0.00 C ATOM 0 H THR A 16 13.104 3.643 -2.425 1.00 0.00 H new ATOM 0 HA THR A 16 11.467 5.728 -1.278 1.00 0.00 H new ATOM 0 HB THR A 16 14.162 5.608 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 16 14.842 6.120 -0.518 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.472 7.973 -2.022 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.121 7.800 -3.169 1.00 0.00 H new ATOM 0 HG23 THR A 16 12.793 8.028 -1.435 1.00 0.00 H new ATOM 237 N CYS A 17 10.249 6.634 -3.274 1.00 0.00 N ATOM 238 CA CYS A 17 9.580 7.257 -4.455 1.00 0.00 C ATOM 239 C CYS A 17 10.543 8.246 -5.116 1.00 0.00 C ATOM 240 O CYS A 17 11.510 8.663 -4.511 1.00 0.00 O ATOM 241 CB CYS A 17 8.319 7.996 -3.990 1.00 0.00 C ATOM 242 SG CYS A 17 7.287 6.888 -3.008 1.00 0.00 S ATOM 0 H CYS A 17 9.713 6.662 -2.407 1.00 0.00 H new ATOM 0 HA CYS A 17 9.303 6.485 -5.174 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.595 8.869 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.760 8.359 -4.853 1.00 0.00 H new ATOM 247 N PRO A 18 10.249 8.589 -6.344 1.00 0.00 N ATOM 248 CA PRO A 18 11.076 9.530 -7.119 1.00 0.00 C ATOM 249 C PRO A 18 10.855 10.968 -6.635 1.00 0.00 C ATOM 250 O PRO A 18 10.181 11.204 -5.653 1.00 0.00 O ATOM 251 CB PRO A 18 10.589 9.338 -8.557 1.00 0.00 C ATOM 252 CG PRO A 18 9.172 8.727 -8.463 1.00 0.00 C ATOM 253 CD PRO A 18 9.067 8.079 -7.072 1.00 0.00 C ATOM 0 HA PRO A 18 12.146 9.349 -7.017 1.00 0.00 H new ATOM 0 HB2 PRO A 18 10.567 10.289 -9.089 1.00 0.00 H new ATOM 0 HB3 PRO A 18 11.260 8.679 -9.109 1.00 0.00 H new ATOM 0 HG2 PRO A 18 8.409 9.495 -8.592 1.00 0.00 H new ATOM 0 HG3 PRO A 18 9.016 7.987 -9.248 1.00 0.00 H new ATOM 0 HD2 PRO A 18 8.140 8.358 -6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 18 9.079 6.991 -7.138 1.00 0.00 H new ATOM 261 N ASP A 19 11.433 11.927 -7.308 1.00 0.00 N ATOM 262 CA ASP A 19 11.270 13.347 -6.878 1.00 0.00 C ATOM 263 C ASP A 19 9.983 13.930 -7.457 1.00 0.00 C ATOM 264 O ASP A 19 9.979 14.996 -8.040 1.00 0.00 O ATOM 265 CB ASP A 19 12.451 14.166 -7.382 1.00 0.00 C ATOM 266 CG ASP A 19 13.657 13.946 -6.467 1.00 0.00 C ATOM 267 OD1 ASP A 19 14.030 12.800 -6.277 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.186 14.927 -5.971 1.00 0.00 O ATOM 0 H ASP A 19 12.011 11.789 -8.137 1.00 0.00 H new ATOM 0 HA ASP A 19 11.224 13.382 -5.790 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.699 13.875 -8.403 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.189 15.224 -7.407 1.00 0.00 H new ATOM 273 N GLY A 20 8.894 13.243 -7.300 1.00 0.00 N ATOM 274 CA GLY A 20 7.603 13.758 -7.836 1.00 0.00 C ATOM 275 C GLY A 20 6.469 13.393 -6.878 1.00 0.00 C ATOM 276 O GLY A 20 5.603 14.196 -6.591 1.00 0.00 O ATOM 0 H GLY A 20 8.837 12.343 -6.823 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.654 14.840 -7.960 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.411 13.333 -8.821 1.00 0.00 H new ATOM 280 N LYS A 21 6.463 12.186 -6.381 1.00 0.00 N ATOM 281 CA LYS A 21 5.384 11.777 -5.446 1.00 0.00 C ATOM 282 C LYS A 21 5.680 12.324 -4.063 1.00 0.00 C ATOM 283 O LYS A 21 6.556 13.147 -3.883 1.00 0.00 O ATOM 284 CB LYS A 21 5.304 10.253 -5.369 1.00 0.00 C ATOM 285 CG LYS A 21 3.842 9.801 -5.361 1.00 0.00 C ATOM 286 CD LYS A 21 3.104 10.396 -6.557 1.00 0.00 C ATOM 287 CE LYS A 21 2.972 9.339 -7.655 1.00 0.00 C ATOM 288 NZ LYS A 21 1.531 9.041 -7.888 1.00 0.00 N ATOM 0 H LYS A 21 7.159 11.468 -6.583 1.00 0.00 H new ATOM 0 HA LYS A 21 4.435 12.171 -5.809 1.00 0.00 H new ATOM 0 HB2 LYS A 21 5.824 9.811 -6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.806 9.900 -4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.789 8.713 -5.396 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.361 10.114 -4.434 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.117 10.744 -6.252 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.644 11.263 -6.936 1.00 0.00 H new ATOM 0 HE2 LYS A 21 3.434 9.696 -8.576 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.500 8.430 -7.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.407 8.651 -8.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.202 8.348 -7.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.976 9.916 -7.797 1.00 0.00 H new ATOM 302 N ASN A 22 4.950 11.885 -3.085 1.00 0.00 N ATOM 303 CA ASN A 22 5.199 12.413 -1.711 1.00 0.00 C ATOM 304 C ASN A 22 4.598 11.529 -0.620 1.00 0.00 C ATOM 305 O ASN A 22 4.670 11.876 0.541 1.00 0.00 O ATOM 306 CB ASN A 22 4.571 13.801 -1.595 1.00 0.00 C ATOM 307 CG ASN A 22 5.607 14.863 -1.966 1.00 0.00 C ATOM 308 OD1 ASN A 22 5.667 15.290 -3.199 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 6.369 15.306 -1.130 1.00 0.00 N flip ATOM 0 H ASN A 22 4.203 11.196 -3.167 1.00 0.00 H new ATOM 0 HA ASN A 22 6.279 12.440 -1.566 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.706 13.876 -2.254 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.213 13.966 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 22 6.321 14.971 -0.168 1.00 0.00 H new ATOM 0 HD22 ASN A 22 7.057 16.013 -1.390 1.00 0.00 H new ATOM 316 N ILE A 23 3.999 10.415 -0.924 1.00 0.00 N ATOM 317 CA ILE A 23 3.436 9.633 0.204 1.00 0.00 C ATOM 318 C ILE A 23 3.466 8.137 -0.043 1.00 0.00 C ATOM 319 O ILE A 23 3.687 7.648 -1.132 1.00 0.00 O ATOM 320 CB ILE A 23 1.994 10.088 0.479 1.00 0.00 C ATOM 321 CG1 ILE A 23 1.977 10.797 1.820 1.00 0.00 C ATOM 322 CG2 ILE A 23 1.026 8.891 0.547 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.535 11.124 2.199 1.00 0.00 C ATOM 0 H ILE A 23 3.878 10.026 -1.859 1.00 0.00 H new ATOM 0 HA ILE A 23 4.065 9.824 1.073 1.00 0.00 H new ATOM 0 HB ILE A 23 1.671 10.742 -0.331 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.432 10.166 2.584 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.568 11.711 1.768 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.016 9.251 0.743 1.00 0.00 H new ATOM 0 HG22 ILE A 23 1.043 8.355 -0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.334 8.219 1.348 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.519 11.634 3.162 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.097 11.771 1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.042 10.201 2.267 1.00 0.00 H new ATOM 335 N CYS A 24 3.193 7.426 1.006 1.00 0.00 N ATOM 336 CA CYS A 24 3.135 5.955 0.952 1.00 0.00 C ATOM 337 C CYS A 24 1.658 5.579 0.955 1.00 0.00 C ATOM 338 O CYS A 24 0.851 6.265 1.547 1.00 0.00 O ATOM 339 CB CYS A 24 3.818 5.379 2.199 1.00 0.00 C ATOM 340 SG CYS A 24 5.108 6.509 2.815 1.00 0.00 S ATOM 0 H CYS A 24 3.002 7.821 1.927 1.00 0.00 H new ATOM 0 HA CYS A 24 3.638 5.564 0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.076 5.208 2.979 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.260 4.411 1.962 1.00 0.00 H new ATOM 345 N VAL A 25 1.273 4.529 0.297 1.00 0.00 N ATOM 346 CA VAL A 25 -0.175 4.196 0.293 1.00 0.00 C ATOM 347 C VAL A 25 -0.394 2.684 0.274 1.00 0.00 C ATOM 348 O VAL A 25 0.453 1.920 -0.146 1.00 0.00 O ATOM 349 CB VAL A 25 -0.828 4.832 -0.929 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.310 6.262 -1.084 1.00 0.00 C ATOM 351 CG2 VAL A 25 -0.480 4.027 -2.184 1.00 0.00 C ATOM 0 H VAL A 25 1.880 3.899 -0.227 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.628 4.587 1.204 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.910 4.840 -0.799 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.772 6.724 -1.956 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.560 6.838 -0.193 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.772 6.245 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.950 4.487 -3.053 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.601 4.015 -2.320 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.843 3.005 -2.073 1.00 0.00 H new ATOM 361 N LYS A 26 -1.541 2.257 0.726 1.00 0.00 N ATOM 362 CA LYS A 26 -1.858 0.806 0.745 1.00 0.00 C ATOM 363 C LYS A 26 -3.372 0.636 0.862 1.00 0.00 C ATOM 364 O LYS A 26 -4.011 1.243 1.697 1.00 0.00 O ATOM 365 CB LYS A 26 -1.178 0.136 1.939 1.00 0.00 C ATOM 366 CG LYS A 26 0.234 -0.301 1.546 1.00 0.00 C ATOM 367 CD LYS A 26 1.259 0.451 2.395 1.00 0.00 C ATOM 368 CE LYS A 26 2.541 0.651 1.586 1.00 0.00 C ATOM 369 NZ LYS A 26 2.722 2.100 1.289 1.00 0.00 N ATOM 0 H LYS A 26 -2.279 2.861 1.087 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.497 0.342 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.135 0.827 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.759 -0.727 2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 26 0.346 -1.376 1.690 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.406 -0.101 0.488 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.855 1.416 2.702 1.00 0.00 H new ATOM 0 HD3 LYS A 26 1.474 -0.109 3.305 1.00 0.00 H new ATOM 0 HE2 LYS A 26 3.398 0.274 2.144 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.490 0.082 0.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.718 2.284 1.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.120 2.367 0.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.455 2.661 2.123 1.00 0.00 H new ATOM 383 N ARG A 27 -3.950 -0.186 0.037 1.00 0.00 N ATOM 384 CA ARG A 27 -5.423 -0.399 0.102 1.00 0.00 C ATOM 385 C ARG A 27 -5.686 -1.853 0.496 1.00 0.00 C ATOM 386 O ARG A 27 -4.791 -2.673 0.482 1.00 0.00 O ATOM 387 CB ARG A 27 -6.048 -0.116 -1.267 1.00 0.00 C ATOM 388 CG ARG A 27 -4.996 -0.264 -2.369 1.00 0.00 C ATOM 389 CD ARG A 27 -5.583 0.204 -3.702 1.00 0.00 C ATOM 390 NE ARG A 27 -6.258 -0.940 -4.376 1.00 0.00 N ATOM 391 CZ ARG A 27 -5.844 -1.343 -5.546 1.00 0.00 C ATOM 392 NH1 ARG A 27 -4.581 -1.239 -5.862 1.00 0.00 N ATOM 393 NH2 ARG A 27 -6.691 -1.848 -6.400 1.00 0.00 N ATOM 0 H ARG A 27 -3.466 -0.723 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.865 0.274 0.837 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.874 -0.805 -1.447 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.464 0.891 -1.284 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.111 0.323 -2.123 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.677 -1.304 -2.445 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.295 1.013 -3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.793 0.601 -4.340 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.043 -1.408 -3.923 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.919 -0.843 -5.194 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -4.256 -1.554 -6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.677 -1.928 -6.153 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.367 -2.163 -7.314 1.00 0.00 H new ATOM 407 N SER A 28 -6.895 -2.188 0.850 1.00 0.00 N ATOM 408 CA SER A 28 -7.171 -3.597 1.238 1.00 0.00 C ATOM 409 C SER A 28 -8.668 -3.883 1.143 1.00 0.00 C ATOM 410 O SER A 28 -9.469 -3.339 1.881 1.00 0.00 O ATOM 411 CB SER A 28 -6.687 -3.842 2.668 1.00 0.00 C ATOM 412 OG SER A 28 -7.697 -3.444 3.585 1.00 0.00 O ATOM 0 H SER A 28 -7.694 -1.556 0.887 1.00 0.00 H new ATOM 0 HA SER A 28 -6.640 -4.263 0.558 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.450 -4.897 2.807 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.771 -3.282 2.854 1.00 0.00 H new ATOM 0 HG SER A 28 -8.566 -3.778 3.279 1.00 0.00 H new ATOM 418 N TRP A 29 -9.044 -4.747 0.242 1.00 0.00 N ATOM 419 CA TRP A 29 -10.479 -5.100 0.092 1.00 0.00 C ATOM 420 C TRP A 29 -10.619 -6.599 0.188 1.00 0.00 C ATOM 421 O TRP A 29 -9.650 -7.320 0.161 1.00 0.00 O ATOM 422 CB TRP A 29 -11.011 -4.624 -1.259 1.00 0.00 C ATOM 423 CG TRP A 29 -10.048 -4.956 -2.360 1.00 0.00 C ATOM 424 CD1 TRP A 29 -10.284 -5.831 -3.369 1.00 0.00 C ATOM 425 CD2 TRP A 29 -8.711 -4.430 -2.591 1.00 0.00 C ATOM 426 NE1 TRP A 29 -9.194 -5.850 -4.213 1.00 0.00 N ATOM 427 CE2 TRP A 29 -8.196 -5.012 -3.773 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.903 -3.514 -1.900 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -6.935 -4.694 -4.254 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -6.621 -3.194 -2.382 1.00 0.00 C ATOM 431 CH2 TRP A 29 -6.146 -3.786 -3.560 1.00 0.00 C ATOM 0 H TRP A 29 -8.413 -5.226 -0.400 1.00 0.00 H new ATOM 0 HA TRP A 29 -11.054 -4.613 0.880 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.975 -5.092 -1.460 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -11.179 -3.547 -1.230 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.182 -6.419 -3.492 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.135 -6.416 -5.060 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -8.267 -3.053 -0.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -6.569 -5.149 -5.162 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -6.002 -2.491 -1.844 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -5.163 -3.535 -3.930 1.00 0.00 H new ATOM 442 N THR A 30 -11.812 -7.082 0.309 1.00 0.00 N ATOM 443 CA THR A 30 -11.975 -8.538 0.408 1.00 0.00 C ATOM 444 C THR A 30 -12.120 -9.113 -0.986 1.00 0.00 C ATOM 445 O THR A 30 -13.115 -8.928 -1.658 1.00 0.00 O ATOM 446 CB THR A 30 -13.186 -8.879 1.258 1.00 0.00 C ATOM 447 OG1 THR A 30 -13.868 -7.686 1.618 1.00 0.00 O ATOM 448 CG2 THR A 30 -12.688 -9.591 2.506 1.00 0.00 C ATOM 0 H THR A 30 -12.672 -6.535 0.343 1.00 0.00 H new ATOM 0 HA THR A 30 -11.098 -8.972 0.888 1.00 0.00 H new ATOM 0 HB THR A 30 -13.877 -9.517 0.707 1.00 0.00 H new ATOM 0 HG1 THR A 30 -14.650 -7.909 2.165 1.00 0.00 H new ATOM 0 HG21 THR A 30 -13.536 -9.850 3.140 1.00 0.00 H new ATOM 0 HG22 THR A 30 -12.158 -10.499 2.220 1.00 0.00 H new ATOM 0 HG23 THR A 30 -12.013 -8.934 3.054 1.00 0.00 H new ATOM 568 N ARG A 39 -7.615 -10.403 2.067 1.00 0.00 N ATOM 569 CA ARG A 39 -7.758 -8.950 1.800 1.00 0.00 C ATOM 570 C ARG A 39 -6.853 -8.546 0.644 1.00 0.00 C ATOM 571 O ARG A 39 -5.674 -8.307 0.803 1.00 0.00 O ATOM 572 CB ARG A 39 -7.388 -8.150 3.045 1.00 0.00 C ATOM 573 CG ARG A 39 -8.638 -7.456 3.585 1.00 0.00 C ATOM 574 CD ARG A 39 -8.564 -7.388 5.111 1.00 0.00 C ATOM 575 NE ARG A 39 -7.420 -6.523 5.513 1.00 0.00 N ATOM 576 CZ ARG A 39 -7.144 -6.349 6.777 1.00 0.00 C ATOM 577 NH1 ARG A 39 -6.935 -7.381 7.546 1.00 0.00 N ATOM 578 NH2 ARG A 39 -7.080 -5.143 7.271 1.00 0.00 N ATOM 0 HA ARG A 39 -8.795 -8.740 1.537 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.967 -8.809 3.804 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.623 -7.412 2.804 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -8.718 -6.452 3.169 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.531 -8.000 3.277 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.495 -6.989 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.441 -8.389 5.525 1.00 0.00 H new ATOM 0 HE ARG A 39 -6.852 -6.066 4.800 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -6.987 -8.324 7.160 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -6.719 -7.246 8.534 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.246 -4.336 6.670 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.864 -5.007 8.259 1.00 0.00 H new ATOM 592 N GLU A 40 -7.426 -8.457 -0.515 1.00 0.00 N ATOM 593 CA GLU A 40 -6.671 -8.055 -1.726 1.00 0.00 C ATOM 594 C GLU A 40 -6.043 -6.683 -1.480 1.00 0.00 C ATOM 595 O GLU A 40 -6.619 -5.678 -1.809 1.00 0.00 O ATOM 596 CB GLU A 40 -7.693 -7.940 -2.855 1.00 0.00 C ATOM 597 CG GLU A 40 -7.012 -7.809 -4.207 1.00 0.00 C ATOM 598 CD GLU A 40 -6.152 -9.046 -4.476 1.00 0.00 C ATOM 599 OE1 GLU A 40 -6.645 -10.143 -4.267 1.00 0.00 O ATOM 600 OE2 GLU A 40 -5.017 -8.876 -4.886 1.00 0.00 O ATOM 0 H GLU A 40 -8.414 -8.651 -0.679 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.887 -8.772 -1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.339 -8.818 -2.854 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -8.332 -7.074 -2.682 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.760 -7.697 -4.992 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.392 -6.913 -4.227 1.00 0.00 H new ATOM 607 N ILE A 41 -4.881 -6.624 -0.891 1.00 0.00 N ATOM 608 CA ILE A 41 -4.269 -5.289 -0.625 1.00 0.00 C ATOM 609 C ILE A 41 -3.391 -4.859 -1.800 1.00 0.00 C ATOM 610 O ILE A 41 -3.329 -5.512 -2.823 1.00 0.00 O ATOM 611 CB ILE A 41 -3.429 -5.344 0.652 1.00 0.00 C ATOM 612 CG1 ILE A 41 -2.226 -6.264 0.440 1.00 0.00 C ATOM 613 CG2 ILE A 41 -4.285 -5.875 1.802 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.937 -5.463 0.634 1.00 0.00 C ATOM 0 H ILE A 41 -4.334 -7.429 -0.585 1.00 0.00 H new ATOM 0 HA ILE A 41 -5.070 -4.560 -0.499 1.00 0.00 H new ATOM 0 HB ILE A 41 -3.075 -4.342 0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.261 -7.095 1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -2.254 -6.693 -0.562 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.687 -5.915 2.713 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -5.138 -5.214 1.956 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.641 -6.876 1.558 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -0.077 -6.116 0.484 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.904 -4.647 -0.088 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.911 -5.055 1.644 1.00 0.00 H new ATOM 626 N ARG A 42 -2.728 -3.745 -1.655 1.00 0.00 N ATOM 627 CA ARG A 42 -1.860 -3.225 -2.748 1.00 0.00 C ATOM 628 C ARG A 42 -1.133 -1.982 -2.226 1.00 0.00 C ATOM 629 O ARG A 42 -1.546 -1.391 -1.252 1.00 0.00 O ATOM 630 CB ARG A 42 -2.749 -2.852 -3.938 1.00 0.00 C ATOM 631 CG ARG A 42 -1.890 -2.481 -5.142 1.00 0.00 C ATOM 632 CD ARG A 42 -2.272 -3.360 -6.334 1.00 0.00 C ATOM 633 NE ARG A 42 -1.034 -3.858 -6.996 1.00 0.00 N ATOM 634 CZ ARG A 42 -1.117 -4.634 -8.042 1.00 0.00 C ATOM 635 NH1 ARG A 42 -2.018 -5.575 -8.085 1.00 0.00 N ATOM 636 NH2 ARG A 42 -0.298 -4.468 -9.045 1.00 0.00 N ATOM 0 H ARG A 42 -2.751 -3.166 -0.815 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.131 -3.972 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.400 -3.689 -4.191 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.394 -2.015 -3.671 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -2.031 -1.430 -5.392 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.835 -2.613 -4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.883 -4.199 -6.001 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -2.873 -2.790 -7.043 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.119 -3.592 -6.631 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.658 -5.705 -7.301 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -2.083 -6.182 -8.902 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.407 -3.732 -9.011 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -0.363 -5.075 -9.862 1.00 0.00 H new ATOM 650 N ARG A 43 -0.053 -1.581 -2.842 1.00 0.00 N ATOM 651 CA ARG A 43 0.675 -0.379 -2.339 1.00 0.00 C ATOM 652 C ARG A 43 1.156 0.483 -3.511 1.00 0.00 C ATOM 653 O ARG A 43 1.145 0.065 -4.652 1.00 0.00 O ATOM 654 CB ARG A 43 1.878 -0.827 -1.506 1.00 0.00 C ATOM 655 CG ARG A 43 2.558 -2.014 -2.188 1.00 0.00 C ATOM 656 CD ARG A 43 1.893 -3.312 -1.726 1.00 0.00 C ATOM 657 NE ARG A 43 2.842 -4.085 -0.876 1.00 0.00 N ATOM 658 CZ ARG A 43 3.229 -3.606 0.277 1.00 0.00 C ATOM 659 NH1 ARG A 43 2.501 -3.799 1.341 1.00 0.00 N ATOM 660 NH2 ARG A 43 4.344 -2.933 0.363 1.00 0.00 N ATOM 0 H ARG A 43 0.354 -2.028 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.002 0.213 -1.723 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.584 -0.004 -1.396 1.00 0.00 H new ATOM 0 HB3 ARG A 43 1.555 -1.106 -0.503 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.482 -1.918 -3.271 1.00 0.00 H new ATOM 0 HG3 ARG A 43 3.620 -2.029 -1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 43 0.986 -3.088 -1.165 1.00 0.00 H new ATOM 0 HD3 ARG A 43 1.595 -3.907 -2.589 1.00 0.00 H new ATOM 0 HE ARG A 43 3.190 -4.989 -1.194 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.629 -4.324 1.274 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.803 -3.425 2.241 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.913 -2.781 -0.470 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.646 -2.559 1.263 1.00 0.00 H new ATOM 674 N GLU A 44 1.575 1.691 -3.230 1.00 0.00 N ATOM 675 CA GLU A 44 2.059 2.596 -4.314 1.00 0.00 C ATOM 676 C GLU A 44 2.430 3.957 -3.711 1.00 0.00 C ATOM 677 O GLU A 44 2.341 4.159 -2.516 1.00 0.00 O ATOM 678 CB GLU A 44 0.953 2.782 -5.356 1.00 0.00 C ATOM 679 CG GLU A 44 1.580 2.924 -6.746 1.00 0.00 C ATOM 680 CD GLU A 44 1.156 1.744 -7.623 1.00 0.00 C ATOM 681 OE1 GLU A 44 1.452 0.620 -7.253 1.00 0.00 O ATOM 682 OE2 GLU A 44 0.542 1.985 -8.650 1.00 0.00 O ATOM 0 H GLU A 44 1.602 2.090 -2.292 1.00 0.00 H new ATOM 0 HA GLU A 44 2.935 2.158 -4.792 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.274 1.930 -5.337 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.361 3.667 -5.120 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.266 3.862 -7.204 1.00 0.00 H new ATOM 0 HG3 GLU A 44 2.666 2.958 -6.664 1.00 0.00 H new ATOM 689 N CYS A 45 2.844 4.892 -4.525 1.00 0.00 N ATOM 690 CA CYS A 45 3.220 6.238 -3.992 1.00 0.00 C ATOM 691 C CYS A 45 2.234 7.288 -4.522 1.00 0.00 C ATOM 692 O CYS A 45 1.855 7.266 -5.677 1.00 0.00 O ATOM 693 CB CYS A 45 4.644 6.586 -4.448 1.00 0.00 C ATOM 694 SG CYS A 45 5.430 7.655 -3.218 1.00 0.00 S ATOM 0 H CYS A 45 2.939 4.784 -5.535 1.00 0.00 H new ATOM 0 HA CYS A 45 3.183 6.226 -2.903 1.00 0.00 H new ATOM 0 HB2 CYS A 45 5.228 5.675 -4.579 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.615 7.088 -5.415 1.00 0.00 H new ATOM 699 N ALA A 46 1.806 8.207 -3.690 1.00 0.00 N ATOM 700 CA ALA A 46 0.837 9.246 -4.162 1.00 0.00 C ATOM 701 C ALA A 46 0.845 10.452 -3.219 1.00 0.00 C ATOM 702 O ALA A 46 1.689 10.576 -2.357 1.00 0.00 O ATOM 703 CB ALA A 46 -0.567 8.649 -4.169 1.00 0.00 C ATOM 0 H ALA A 46 2.083 8.283 -2.711 1.00 0.00 H new ATOM 0 HA ALA A 46 1.126 9.567 -5.163 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.280 9.399 -4.512 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -0.594 7.790 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -0.832 8.331 -3.161 1.00 0.00 H new ATOM 709 N ALA A 47 -0.117 11.332 -3.365 1.00 0.00 N ATOM 710 CA ALA A 47 -0.198 12.518 -2.463 1.00 0.00 C ATOM 711 C ALA A 47 -0.763 12.045 -1.124 1.00 0.00 C ATOM 712 O ALA A 47 -0.051 11.903 -0.155 1.00 0.00 O ATOM 713 CB ALA A 47 -1.128 13.567 -3.075 1.00 0.00 C ATOM 0 H ALA A 47 -0.850 11.277 -4.072 1.00 0.00 H new ATOM 0 HA ALA A 47 0.787 12.964 -2.326 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.185 14.432 -2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.739 13.876 -4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.123 13.141 -3.202 1.00 0.00 H new ATOM 719 N THR A 48 -2.036 11.757 -1.077 1.00 0.00 N ATOM 720 CA THR A 48 -2.634 11.238 0.183 1.00 0.00 C ATOM 721 C THR A 48 -2.672 9.730 0.068 1.00 0.00 C ATOM 722 O THR A 48 -2.268 9.003 0.946 1.00 0.00 O ATOM 723 CB THR A 48 -4.083 11.722 0.345 1.00 0.00 C ATOM 724 OG1 THR A 48 -4.455 12.493 -0.788 1.00 0.00 O ATOM 725 CG2 THR A 48 -4.202 12.575 1.608 1.00 0.00 C ATOM 0 H THR A 48 -2.686 11.859 -1.857 1.00 0.00 H new ATOM 0 HA THR A 48 -2.045 11.584 1.032 1.00 0.00 H new ATOM 0 HB THR A 48 -4.745 10.860 0.430 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.380 12.800 -0.685 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.231 12.917 1.720 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.920 11.980 2.477 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.540 13.437 1.529 1.00 0.00 H new ATOM 830 N LEU A 56 -12.929 1.467 0.385 1.00 0.00 N ATOM 831 CA LEU A 56 -11.802 0.517 0.314 1.00 0.00 C ATOM 832 C LEU A 56 -10.851 0.921 1.441 1.00 0.00 C ATOM 833 O LEU A 56 -10.665 2.095 1.699 1.00 0.00 O ATOM 834 CB LEU A 56 -11.120 0.665 -1.046 1.00 0.00 C ATOM 835 CG LEU A 56 -9.803 -0.103 -1.062 1.00 0.00 C ATOM 836 CD1 LEU A 56 -10.060 -1.532 -1.536 1.00 0.00 C ATOM 837 CD2 LEU A 56 -8.837 0.590 -2.026 1.00 0.00 C ATOM 0 HA LEU A 56 -12.117 -0.521 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -11.776 0.292 -1.832 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.937 1.719 -1.256 1.00 0.00 H new ATOM 0 HG LEU A 56 -9.371 -0.125 -0.061 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.121 -2.085 -1.549 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -10.759 -2.020 -0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -10.483 -1.512 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -7.891 0.049 -2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -9.268 0.602 -3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -8.663 1.613 -1.693 1.00 0.00 H new ATOM 849 N THR A 57 -10.277 -0.005 2.146 1.00 0.00 N ATOM 850 CA THR A 57 -9.391 0.400 3.274 1.00 0.00 C ATOM 851 C THR A 57 -8.115 1.065 2.752 1.00 0.00 C ATOM 852 O THR A 57 -7.162 0.398 2.412 1.00 0.00 O ATOM 853 CB THR A 57 -9.020 -0.831 4.102 1.00 0.00 C ATOM 854 OG1 THR A 57 -10.156 -1.262 4.838 1.00 0.00 O ATOM 855 CG2 THR A 57 -7.890 -0.473 5.066 1.00 0.00 C ATOM 0 H THR A 57 -10.377 -1.009 1.998 1.00 0.00 H new ATOM 0 HA THR A 57 -9.929 1.117 3.895 1.00 0.00 H new ATOM 0 HB THR A 57 -8.690 -1.632 3.440 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.922 -2.052 5.368 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.624 -1.350 5.657 1.00 0.00 H new ATOM 0 HG22 THR A 57 -7.020 -0.140 4.500 1.00 0.00 H new ATOM 0 HG23 THR A 57 -8.218 0.327 5.730 1.00 0.00 H new ATOM 863 N VAL A 58 -8.072 2.375 2.719 1.00 0.00 N ATOM 864 CA VAL A 58 -6.830 3.053 2.252 1.00 0.00 C ATOM 865 C VAL A 58 -5.824 3.057 3.399 1.00 0.00 C ATOM 866 O VAL A 58 -6.174 2.884 4.550 1.00 0.00 O ATOM 867 CB VAL A 58 -7.075 4.522 1.856 1.00 0.00 C ATOM 868 CG1 VAL A 58 -6.209 4.875 0.651 1.00 0.00 C ATOM 869 CG2 VAL A 58 -8.532 4.787 1.485 1.00 0.00 C ATOM 0 H VAL A 58 -8.835 2.995 2.992 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.470 2.511 1.378 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.821 5.134 2.722 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.382 5.914 0.370 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.158 4.738 0.906 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -6.467 4.226 -0.185 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -8.653 5.836 1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.812 4.159 0.640 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -9.172 4.556 2.337 1.00 0.00 H new ATOM 879 N PHE A 59 -4.583 3.287 3.099 1.00 0.00 N ATOM 880 CA PHE A 59 -3.553 3.345 4.168 1.00 0.00 C ATOM 881 C PHE A 59 -2.399 4.200 3.663 1.00 0.00 C ATOM 882 O PHE A 59 -1.677 3.814 2.774 1.00 0.00 O ATOM 883 CB PHE A 59 -3.038 1.943 4.505 1.00 0.00 C ATOM 884 CG PHE A 59 -1.773 2.078 5.320 1.00 0.00 C ATOM 885 CD1 PHE A 59 -0.550 2.290 4.674 1.00 0.00 C ATOM 886 CD2 PHE A 59 -1.827 2.016 6.716 1.00 0.00 C ATOM 887 CE1 PHE A 59 0.622 2.440 5.422 1.00 0.00 C ATOM 888 CE2 PHE A 59 -0.652 2.164 7.467 1.00 0.00 C ATOM 889 CZ PHE A 59 0.572 2.376 6.818 1.00 0.00 C ATOM 0 H PHE A 59 -4.233 3.439 2.153 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.989 3.772 5.071 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.791 1.388 5.064 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -2.841 1.382 3.591 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -0.511 2.338 3.596 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -2.771 1.855 7.215 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.565 2.605 4.922 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -0.690 2.115 8.545 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.477 2.490 7.396 1.00 0.00 H new ATOM 899 N CYS A 60 -2.223 5.362 4.203 1.00 0.00 N ATOM 900 CA CYS A 60 -1.116 6.220 3.715 1.00 0.00 C ATOM 901 C CYS A 60 -0.120 6.451 4.848 1.00 0.00 C ATOM 902 O CYS A 60 -0.377 6.128 5.991 1.00 0.00 O ATOM 903 CB CYS A 60 -1.674 7.557 3.208 1.00 0.00 C ATOM 904 SG CYS A 60 -3.411 7.349 2.719 1.00 0.00 S ATOM 0 H CYS A 60 -2.790 5.756 4.954 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.606 5.725 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.594 8.315 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.087 7.909 2.360 1.00 0.00 H new ATOM 0 HG CYS A 60 -3.681 8.145 1.727 1.00 0.00 H new ATOM 909 N CYS A 61 1.018 6.992 4.536 1.00 0.00 N ATOM 910 CA CYS A 61 2.047 7.229 5.593 1.00 0.00 C ATOM 911 C CYS A 61 2.791 8.527 5.279 1.00 0.00 C ATOM 912 O CYS A 61 2.933 8.905 4.136 1.00 0.00 O ATOM 913 CB CYS A 61 3.024 6.051 5.610 1.00 0.00 C ATOM 914 SG CYS A 61 3.796 5.895 7.239 1.00 0.00 S ATOM 0 H CYS A 61 1.286 7.283 3.596 1.00 0.00 H new ATOM 0 HA CYS A 61 1.574 7.315 6.571 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.497 5.130 5.360 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.791 6.196 4.849 1.00 0.00 H new ATOM 919 N THR A 62 3.252 9.226 6.282 1.00 0.00 N ATOM 920 CA THR A 62 3.960 10.514 6.019 1.00 0.00 C ATOM 921 C THR A 62 5.439 10.419 6.406 1.00 0.00 C ATOM 922 O THR A 62 5.995 11.332 6.983 1.00 0.00 O ATOM 923 CB THR A 62 3.297 11.629 6.830 1.00 0.00 C ATOM 924 OG1 THR A 62 2.618 11.062 7.942 1.00 0.00 O ATOM 925 CG2 THR A 62 2.300 12.381 5.947 1.00 0.00 C ATOM 0 H THR A 62 3.170 8.964 7.264 1.00 0.00 H new ATOM 0 HA THR A 62 3.895 10.732 4.953 1.00 0.00 H new ATOM 0 HB THR A 62 4.058 12.324 7.185 1.00 0.00 H new ATOM 0 HG1 THR A 62 2.194 11.775 8.464 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.828 13.175 6.526 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.824 12.815 5.095 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.537 11.690 5.590 1.00 0.00 H new ATOM 933 N THR A 63 6.087 9.336 6.084 1.00 0.00 N ATOM 934 CA THR A 63 7.533 9.212 6.427 1.00 0.00 C ATOM 935 C THR A 63 8.215 8.313 5.395 1.00 0.00 C ATOM 936 O THR A 63 7.561 7.671 4.598 1.00 0.00 O ATOM 937 CB THR A 63 7.680 8.598 7.822 1.00 0.00 C ATOM 938 OG1 THR A 63 6.424 8.092 8.251 1.00 0.00 O ATOM 939 CG2 THR A 63 8.165 9.668 8.801 1.00 0.00 C ATOM 0 H THR A 63 5.682 8.534 5.601 1.00 0.00 H new ATOM 0 HA THR A 63 7.998 10.198 6.420 1.00 0.00 H new ATOM 0 HB THR A 63 8.405 7.784 7.788 1.00 0.00 H new ATOM 0 HG1 THR A 63 6.518 7.697 9.143 1.00 0.00 H new ATOM 0 HG21 THR A 63 8.270 9.232 9.794 1.00 0.00 H new ATOM 0 HG22 THR A 63 9.129 10.053 8.470 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.442 10.483 8.837 1.00 0.00 H new ATOM 947 N ASP A 64 9.522 8.254 5.400 1.00 0.00 N ATOM 948 CA ASP A 64 10.221 7.380 4.417 1.00 0.00 C ATOM 949 C ASP A 64 9.576 5.997 4.477 1.00 0.00 C ATOM 950 O ASP A 64 8.683 5.781 5.268 1.00 0.00 O ATOM 951 CB ASP A 64 11.705 7.276 4.780 1.00 0.00 C ATOM 952 CG ASP A 64 11.854 7.150 6.297 1.00 0.00 C ATOM 953 OD1 ASP A 64 11.021 6.497 6.903 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.802 7.708 6.828 1.00 0.00 O ATOM 0 H ASP A 64 10.129 8.769 6.037 1.00 0.00 H new ATOM 0 HA ASP A 64 10.138 7.795 3.413 1.00 0.00 H new ATOM 0 HB2 ASP A 64 12.151 6.412 4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 64 12.240 8.157 4.424 1.00 0.00 H new ATOM 959 N ASN A 65 10.003 5.067 3.654 1.00 0.00 N ATOM 960 CA ASN A 65 9.386 3.701 3.682 1.00 0.00 C ATOM 961 C ASN A 65 9.003 3.331 5.123 1.00 0.00 C ATOM 962 O ASN A 65 9.813 2.845 5.887 1.00 0.00 O ATOM 963 CB ASN A 65 10.387 2.673 3.143 1.00 0.00 C ATOM 964 CG ASN A 65 11.101 3.245 1.916 1.00 0.00 C ATOM 965 OD1 ASN A 65 10.544 3.280 0.837 1.00 0.00 O ATOM 966 ND2 ASN A 65 12.318 3.699 2.036 1.00 0.00 N ATOM 0 H ASN A 65 10.747 5.193 2.968 1.00 0.00 H new ATOM 0 HA ASN A 65 8.491 3.701 3.059 1.00 0.00 H new ATOM 0 HB2 ASN A 65 11.114 2.420 3.914 1.00 0.00 H new ATOM 0 HB3 ASN A 65 9.870 1.751 2.878 1.00 0.00 H new ATOM 0 HD21 ASN A 65 12.801 4.083 1.224 1.00 0.00 H new ATOM 0 HD22 ASN A 65 12.786 3.670 2.942 1.00 0.00 H new ATOM 973 N CYS A 66 7.775 3.583 5.507 1.00 0.00 N ATOM 974 CA CYS A 66 7.347 3.275 6.902 1.00 0.00 C ATOM 975 C CYS A 66 6.596 1.938 6.935 1.00 0.00 C ATOM 976 O CYS A 66 6.802 1.121 7.811 1.00 0.00 O ATOM 977 CB CYS A 66 6.459 4.430 7.424 1.00 0.00 C ATOM 978 SG CYS A 66 4.691 4.083 7.170 1.00 0.00 S ATOM 0 H CYS A 66 7.052 3.989 4.912 1.00 0.00 H new ATOM 0 HA CYS A 66 8.219 3.184 7.550 1.00 0.00 H new ATOM 0 HB2 CYS A 66 6.651 4.586 8.486 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.726 5.355 6.913 1.00 0.00 H new ATOM 983 N ASN A 67 5.724 1.713 5.992 1.00 0.00 N ATOM 984 CA ASN A 67 4.960 0.434 5.975 1.00 0.00 C ATOM 985 C ASN A 67 5.683 -0.581 5.087 1.00 0.00 C ATOM 986 O ASN A 67 5.477 -0.633 3.890 1.00 0.00 O ATOM 987 CB ASN A 67 3.552 0.685 5.428 1.00 0.00 C ATOM 988 CG ASN A 67 2.518 0.128 6.409 1.00 0.00 C ATOM 989 OD1 ASN A 67 2.828 -0.128 7.556 1.00 0.00 O ATOM 990 ND2 ASN A 67 1.294 -0.074 6.003 1.00 0.00 N ATOM 0 H ASN A 67 5.507 2.359 5.233 1.00 0.00 H new ATOM 0 HA ASN A 67 4.888 0.041 6.989 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.392 1.753 5.282 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.438 0.209 4.454 1.00 0.00 H new ATOM 0 HD21 ASN A 67 0.598 -0.447 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.034 0.141 5.040 1.00 0.00 H new ATOM 997 N HIS A 68 6.531 -1.385 5.664 1.00 0.00 N ATOM 998 CA HIS A 68 7.267 -2.395 4.859 1.00 0.00 C ATOM 999 C HIS A 68 6.276 -3.398 4.267 1.00 0.00 C ATOM 1000 O HIS A 68 5.477 -2.994 3.439 1.00 0.00 O ATOM 1001 CB HIS A 68 8.264 -3.130 5.756 1.00 0.00 C ATOM 1002 CG HIS A 68 8.909 -2.149 6.695 1.00 0.00 C ATOM 1003 ND1 HIS A 68 9.012 -0.779 6.664 1.00 0.00 N flip ATOM 1004 CD2 HIS A 68 9.561 -2.551 7.850 1.00 0.00 C flip ATOM 1005 CE1 HIS A 68 9.716 -0.337 7.780 1.00 0.00 C flip ATOM 1006 NE2 HIS A 68 10.023 -1.444 8.461 1.00 0.00 N flip ATOM 1007 OXT HIS A 68 6.335 -4.554 4.652 1.00 0.00 O ATOM 0 H HIS A 68 6.746 -1.385 6.661 1.00 0.00 H new ATOM 0 HA HIS A 68 7.803 -1.897 4.051 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.755 -3.910 6.321 1.00 0.00 H new ATOM 0 HB3 HIS A 68 9.024 -3.621 5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.677 -3.567 8.197 1.00 0.00 H new ATOM 0 HE1 HIS A 68 9.961 0.682 8.040 1.00 0.00 H new ATOM 0 HE2 HIS A 68 10.544 -1.450 9.338 1.00 0.00 H new