USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 237 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 NoAdj : A 21 GLN H : A 20 CYS C : A 43 AGAG :(metal ligand) USER MOD Single : A 1 GLN : amide:sc= -0.266 K(o=-0.27,f=-2.3!) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 5 HIS : no HE2:sc= -8.08! C(o=-8.1!,f=-11!) USER MOD Single : A 8 GLN : amide:sc= -2.46 K(o=-2.5,f=-3.2!) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.825 K(o=-0.82,f=-0.2) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 GLN : amide:sc= -3.07! C(o=-3.1!,f=-1.9!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0491 USER MOD Single : A 25 SER OG : rot 160:sc= -1.34 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.49! C(o=-1.5!,f=-5.1!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.851 K(o=-0.85,f=-0.074) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 -3.710 10.489 -5.221 1.00 0.00 N ATOM 2 CA GLN A 1 -2.582 9.557 -5.514 1.00 0.00 C ATOM 3 C GLN A 1 -1.326 9.999 -4.758 1.00 0.00 C ATOM 4 O GLN A 1 -0.248 10.069 -5.314 1.00 0.00 O ATOM 5 CB GLN A 1 -2.368 9.659 -7.023 1.00 0.00 C ATOM 6 CG GLN A 1 -3.329 8.708 -7.742 1.00 0.00 C ATOM 7 CD GLN A 1 -3.793 9.345 -9.055 1.00 0.00 C ATOM 8 OE1 GLN A 1 -3.844 10.553 -9.174 1.00 0.00 O ATOM 9 NE2 GLN A 1 -4.132 8.576 -10.054 1.00 0.00 N ATOM 0 H1 GLN A 1 -4.558 10.181 -5.738 1.00 0.00 H new ATOM 0 H2 GLN A 1 -3.907 10.485 -4.200 1.00 0.00 H new ATOM 0 H3 GLN A 1 -3.452 11.451 -5.520 1.00 0.00 H new ATOM 0 HA GLN A 1 -2.795 8.534 -5.203 1.00 0.00 H new ATOM 0 HB2 GLN A 1 -2.536 10.683 -7.356 1.00 0.00 H new ATOM 0 HB3 GLN A 1 -1.337 9.408 -7.272 1.00 0.00 H new ATOM 0 HG2 GLN A 1 -2.835 7.757 -7.942 1.00 0.00 H new ATOM 0 HG3 GLN A 1 -4.188 8.493 -7.106 1.00 0.00 H new ATOM 0 HE21 GLN A 1 -4.089 7.562 -9.954 1.00 0.00 H new ATOM 0 HE22 GLN A 1 -4.440 8.989 -10.934 1.00 0.00 H new ATOM 20 N ASN A 2 -1.459 10.299 -3.494 1.00 0.00 N ATOM 21 CA ASN A 2 -0.275 10.738 -2.701 1.00 0.00 C ATOM 22 C ASN A 2 0.435 9.527 -2.089 1.00 0.00 C ATOM 23 O ASN A 2 -0.059 8.905 -1.169 1.00 0.00 O ATOM 24 CB ASN A 2 -0.847 11.639 -1.605 1.00 0.00 C ATOM 25 CG ASN A 2 -0.891 13.085 -2.104 1.00 0.00 C ATOM 26 OD1 ASN A 2 -0.993 13.327 -3.289 1.00 0.00 O ATOM 27 ND2 ASN A 2 -0.820 14.064 -1.242 1.00 0.00 N ATOM 0 H ASN A 2 -2.337 10.259 -2.976 1.00 0.00 H new ATOM 0 HA ASN A 2 0.462 11.258 -3.313 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -1.849 11.307 -1.332 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.233 11.572 -0.707 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -0.850 15.031 -1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -0.734 13.861 -0.246 1.00 0.00 H new ATOM 34 N GLU A 3 1.593 9.185 -2.591 1.00 0.00 N ATOM 35 CA GLU A 3 2.332 8.014 -2.032 1.00 0.00 C ATOM 36 C GLU A 3 3.709 8.444 -1.564 1.00 0.00 C ATOM 37 O GLU A 3 4.673 7.707 -1.642 1.00 0.00 O ATOM 38 CB GLU A 3 2.456 7.023 -3.187 1.00 0.00 C ATOM 39 CG GLU A 3 3.360 7.615 -4.272 1.00 0.00 C ATOM 40 CD GLU A 3 2.514 8.003 -5.486 1.00 0.00 C ATOM 41 OE1 GLU A 3 1.933 7.114 -6.087 1.00 0.00 O ATOM 42 OE2 GLU A 3 2.460 9.182 -5.794 1.00 0.00 O ATOM 0 H GLU A 3 2.058 9.664 -3.362 1.00 0.00 H new ATOM 0 HA GLU A 3 1.817 7.578 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.869 6.080 -2.829 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.471 6.803 -3.599 1.00 0.00 H new ATOM 0 HG2 GLU A 3 3.884 8.489 -3.886 1.00 0.00 H new ATOM 0 HG3 GLU A 3 4.120 6.890 -4.562 1.00 0.00 H new ATOM 49 N GLY A 4 3.790 9.618 -1.046 1.00 0.00 N ATOM 50 CA GLY A 4 5.088 10.115 -0.518 1.00 0.00 C ATOM 51 C GLY A 4 5.146 9.692 0.940 1.00 0.00 C ATOM 52 O GLY A 4 5.361 10.489 1.831 1.00 0.00 O ATOM 0 H GLY A 4 3.010 10.270 -0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.923 9.694 -1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.156 11.199 -0.611 1.00 0.00 H new ATOM 56 N HIS A 5 4.894 8.436 1.185 1.00 0.00 N ATOM 57 CA HIS A 5 4.862 7.942 2.580 1.00 0.00 C ATOM 58 C HIS A 5 5.547 6.586 2.711 1.00 0.00 C ATOM 59 O HIS A 5 6.041 6.022 1.756 1.00 0.00 O ATOM 60 CB HIS A 5 3.354 7.789 2.856 1.00 0.00 C ATOM 61 CG HIS A 5 2.718 6.725 1.952 1.00 0.00 C ATOM 62 ND1 HIS A 5 3.440 5.892 1.102 1.00 0.00 N ATOM 63 CD2 HIS A 5 1.409 6.317 1.806 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.568 5.040 0.527 1.00 0.00 C ATOM 65 NE2 HIS A 5 1.327 5.261 0.921 1.00 0.00 N ATOM 0 H HIS A 5 4.709 7.731 0.472 1.00 0.00 H new ATOM 0 HA HIS A 5 5.379 8.609 3.270 1.00 0.00 H new ATOM 0 HB2 HIS A 5 3.201 7.518 3.901 1.00 0.00 H new ATOM 0 HB3 HIS A 5 2.856 8.746 2.698 1.00 0.00 H new ATOM 0 HD1 HIS A 5 4.447 5.921 0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 5 0.566 6.762 2.313 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.851 4.268 -0.173 1.00 0.00 H new ATOM 73 N GLU A 6 5.523 6.025 3.878 1.00 0.00 N ATOM 74 CA GLU A 6 6.079 4.666 4.028 1.00 0.00 C ATOM 75 C GLU A 6 4.906 3.732 3.807 1.00 0.00 C ATOM 76 O GLU A 6 3.875 3.881 4.432 1.00 0.00 O ATOM 77 CB GLU A 6 6.613 4.546 5.446 1.00 0.00 C ATOM 78 CG GLU A 6 5.525 4.942 6.444 1.00 0.00 C ATOM 79 CD GLU A 6 5.992 6.151 7.258 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.241 7.183 6.659 1.00 0.00 O ATOM 81 OE2 GLU A 6 6.091 6.022 8.467 1.00 0.00 O ATOM 0 H GLU A 6 5.146 6.445 4.727 1.00 0.00 H new ATOM 0 HA GLU A 6 6.888 4.438 3.334 1.00 0.00 H new ATOM 0 HB2 GLU A 6 6.939 3.523 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.485 5.187 5.571 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.602 5.181 5.916 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.305 4.106 7.108 1.00 0.00 H new ATOM 88 N CYS A 7 5.017 2.799 2.923 1.00 0.00 N ATOM 89 CA CYS A 7 3.850 1.906 2.686 1.00 0.00 C ATOM 90 C CYS A 7 3.301 1.448 4.036 1.00 0.00 C ATOM 91 O CYS A 7 3.959 0.748 4.780 1.00 0.00 O ATOM 92 CB CYS A 7 4.372 0.741 1.852 1.00 0.00 C ATOM 93 SG CYS A 7 2.989 -0.345 1.444 1.00 0.00 S ATOM 0 H CYS A 7 5.846 2.610 2.359 1.00 0.00 H new ATOM 0 HA CYS A 7 3.034 2.400 2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.844 1.110 0.941 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.133 0.191 2.406 1.00 0.00 H new ATOM 98 N GLN A 8 2.113 1.878 4.378 1.00 0.00 N ATOM 99 CA GLN A 8 1.552 1.501 5.708 1.00 0.00 C ATOM 100 C GLN A 8 0.315 0.629 5.550 1.00 0.00 C ATOM 101 O GLN A 8 -0.614 0.705 6.329 1.00 0.00 O ATOM 102 CB GLN A 8 1.188 2.827 6.376 1.00 0.00 C ATOM 103 CG GLN A 8 2.469 3.562 6.778 1.00 0.00 C ATOM 104 CD GLN A 8 2.578 3.604 8.303 1.00 0.00 C ATOM 105 OE1 GLN A 8 1.823 2.951 8.997 1.00 0.00 O ATOM 106 NE2 GLN A 8 3.493 4.350 8.858 1.00 0.00 N ATOM 0 H GLN A 8 1.514 2.467 3.800 1.00 0.00 H new ATOM 0 HA GLN A 8 2.264 0.924 6.297 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.602 3.442 5.693 1.00 0.00 H new ATOM 0 HB3 GLN A 8 0.568 2.646 7.254 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.338 3.058 6.355 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.461 4.575 6.376 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.127 4.898 8.276 1.00 0.00 H new ATOM 0 HE22 GLN A 8 3.575 4.385 9.874 1.00 0.00 H new ATOM 115 N CYS A 9 0.296 -0.208 4.559 1.00 0.00 N ATOM 116 CA CYS A 9 -0.878 -1.090 4.369 1.00 0.00 C ATOM 117 C CYS A 9 -0.867 -2.183 5.440 1.00 0.00 C ATOM 118 O CYS A 9 0.176 -2.671 5.826 1.00 0.00 O ATOM 119 CB CYS A 9 -0.661 -1.680 2.987 1.00 0.00 C ATOM 120 SG CYS A 9 -1.233 -0.516 1.731 1.00 0.00 S ATOM 0 H CYS A 9 1.042 -0.319 3.873 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.835 -0.575 4.452 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.396 -1.901 2.837 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.200 -2.623 2.895 1.00 0.00 H new ATOM 125 N GLN A 10 -2.011 -2.573 5.928 1.00 0.00 N ATOM 126 CA GLN A 10 -2.042 -3.634 6.975 1.00 0.00 C ATOM 127 C GLN A 10 -2.133 -5.006 6.310 1.00 0.00 C ATOM 128 O GLN A 10 -2.565 -5.974 6.904 1.00 0.00 O ATOM 129 CB GLN A 10 -3.300 -3.348 7.796 1.00 0.00 C ATOM 130 CG GLN A 10 -2.902 -2.940 9.217 1.00 0.00 C ATOM 131 CD GLN A 10 -4.164 -2.689 10.047 1.00 0.00 C ATOM 132 OE1 GLN A 10 -5.211 -3.235 9.762 1.00 0.00 O ATOM 133 NE2 GLN A 10 -4.106 -1.881 11.070 1.00 0.00 N ATOM 0 H GLN A 10 -2.921 -2.206 5.650 1.00 0.00 H new ATOM 0 HA GLN A 10 -1.148 -3.634 7.598 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.880 -2.553 7.327 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.937 -4.232 7.825 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.301 -3.724 9.677 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -2.286 -2.041 9.190 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.227 -1.423 11.309 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -4.940 -1.708 11.631 1.00 0.00 H new ATOM 142 N CYS A 11 -1.738 -5.087 5.070 1.00 0.00 N ATOM 143 CA CYS A 11 -1.798 -6.359 4.336 1.00 0.00 C ATOM 144 C CYS A 11 -0.491 -7.131 4.503 1.00 0.00 C ATOM 145 O CYS A 11 0.345 -6.806 5.323 1.00 0.00 O ATOM 146 CB CYS A 11 -1.944 -5.937 2.873 1.00 0.00 C ATOM 147 SG CYS A 11 -2.958 -4.443 2.699 1.00 0.00 S ATOM 0 H CYS A 11 -1.370 -4.302 4.533 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.606 -7.000 4.687 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.957 -5.758 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.394 -6.750 2.304 1.00 0.00 H new ATOM 152 N GLY A 12 -0.304 -8.131 3.693 1.00 0.00 N ATOM 153 CA GLY A 12 0.952 -8.921 3.740 1.00 0.00 C ATOM 154 C GLY A 12 1.744 -8.602 2.473 1.00 0.00 C ATOM 155 O GLY A 12 2.934 -8.834 2.390 1.00 0.00 O ATOM 0 H GLY A 12 -0.977 -8.438 2.991 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.531 -8.668 4.628 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.732 -9.987 3.796 1.00 0.00 H new ATOM 159 N SER A 13 1.082 -8.053 1.485 1.00 0.00 N ATOM 160 CA SER A 13 1.776 -7.694 0.219 1.00 0.00 C ATOM 161 C SER A 13 2.623 -6.439 0.436 1.00 0.00 C ATOM 162 O SER A 13 3.665 -6.273 -0.164 1.00 0.00 O ATOM 163 CB SER A 13 0.655 -7.422 -0.783 1.00 0.00 C ATOM 164 OG SER A 13 1.204 -6.838 -1.958 1.00 0.00 O ATOM 0 H SER A 13 0.085 -7.839 1.505 1.00 0.00 H new ATOM 0 HA SER A 13 2.446 -8.479 -0.131 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.141 -8.350 -1.031 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.086 -6.754 -0.344 1.00 0.00 H new ATOM 0 HG SER A 13 0.487 -6.664 -2.603 1.00 0.00 H new ATOM 170 N CYS A 14 2.193 -5.557 1.298 1.00 0.00 N ATOM 171 CA CYS A 14 2.969 -4.336 1.559 1.00 0.00 C ATOM 172 C CYS A 14 3.961 -4.614 2.685 1.00 0.00 C ATOM 173 O CYS A 14 5.120 -4.256 2.624 1.00 0.00 O ATOM 174 CB CYS A 14 1.917 -3.332 2.012 1.00 0.00 C ATOM 175 SG CYS A 14 0.979 -2.726 0.586 1.00 0.00 S ATOM 0 H CYS A 14 1.328 -5.641 1.832 1.00 0.00 H new ATOM 0 HA CYS A 14 3.539 -3.982 0.700 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.242 -3.799 2.729 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.396 -2.497 2.523 1.00 0.00 H new ATOM 180 N LYS A 15 3.496 -5.259 3.714 1.00 0.00 N ATOM 181 CA LYS A 15 4.378 -5.588 4.867 1.00 0.00 C ATOM 182 C LYS A 15 5.678 -6.258 4.389 1.00 0.00 C ATOM 183 O LYS A 15 6.747 -5.983 4.895 1.00 0.00 O ATOM 184 CB LYS A 15 3.532 -6.544 5.732 1.00 0.00 C ATOM 185 CG LYS A 15 3.818 -8.011 5.373 1.00 0.00 C ATOM 186 CD LYS A 15 3.169 -8.928 6.412 1.00 0.00 C ATOM 187 CE LYS A 15 4.206 -9.320 7.466 1.00 0.00 C ATOM 188 NZ LYS A 15 3.539 -9.069 8.775 1.00 0.00 N ATOM 0 H LYS A 15 2.531 -5.577 3.808 1.00 0.00 H new ATOM 0 HA LYS A 15 4.692 -4.704 5.422 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.750 -6.375 6.787 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.473 -6.330 5.587 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.428 -8.236 4.380 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.893 -8.185 5.340 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.328 -8.421 6.885 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.772 -9.820 5.928 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.496 -10.366 7.365 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.115 -8.726 7.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.189 -9.315 9.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.281 -8.064 8.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.681 -9.653 8.845 1.00 0.00 H new ATOM 202 N ASN A 16 5.592 -7.147 3.433 1.00 0.00 N ATOM 203 CA ASN A 16 6.824 -7.843 2.952 1.00 0.00 C ATOM 204 C ASN A 16 7.175 -7.431 1.518 1.00 0.00 C ATOM 205 O ASN A 16 8.204 -6.833 1.271 1.00 0.00 O ATOM 206 CB ASN A 16 6.479 -9.331 3.006 1.00 0.00 C ATOM 207 CG ASN A 16 7.753 -10.146 3.235 1.00 0.00 C ATOM 208 OD1 ASN A 16 8.392 -10.574 2.295 1.00 0.00 O ATOM 209 ND2 ASN A 16 8.152 -10.382 4.456 1.00 0.00 N ATOM 0 H ASN A 16 4.727 -7.420 2.967 1.00 0.00 H new ATOM 0 HA ASN A 16 7.691 -7.591 3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.765 -9.520 3.808 1.00 0.00 H new ATOM 0 HB3 ASN A 16 6.001 -9.638 2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.000 -10.925 4.620 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.616 -10.023 5.246 1.00 0.00 H new ATOM 216 N ASN A 17 6.342 -7.756 0.567 1.00 0.00 N ATOM 217 CA ASN A 17 6.650 -7.390 -0.847 1.00 0.00 C ATOM 218 C ASN A 17 7.038 -5.918 -0.938 1.00 0.00 C ATOM 219 O ASN A 17 6.202 -5.037 -0.889 1.00 0.00 O ATOM 220 CB ASN A 17 5.362 -7.658 -1.625 1.00 0.00 C ATOM 221 CG ASN A 17 5.702 -8.320 -2.961 1.00 0.00 C ATOM 222 OD1 ASN A 17 6.122 -9.459 -3.000 1.00 0.00 O ATOM 223 ND2 ASN A 17 5.540 -7.647 -4.067 1.00 0.00 N ATOM 0 H ASN A 17 5.465 -8.257 0.706 1.00 0.00 H new ATOM 0 HA ASN A 17 7.487 -7.964 -1.246 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.702 -8.303 -1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.826 -6.724 -1.796 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.766 -8.077 -4.964 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.187 -6.690 -4.035 1.00 0.00 H new ATOM 230 N GLU A 18 8.305 -5.647 -1.075 1.00 0.00 N ATOM 231 CA GLU A 18 8.755 -4.234 -1.176 1.00 0.00 C ATOM 232 C GLU A 18 8.577 -3.732 -2.607 1.00 0.00 C ATOM 233 O GLU A 18 9.012 -2.654 -2.958 1.00 0.00 O ATOM 234 CB GLU A 18 10.235 -4.256 -0.793 1.00 0.00 C ATOM 235 CG GLU A 18 10.982 -5.238 -1.697 1.00 0.00 C ATOM 236 CD GLU A 18 11.751 -6.244 -0.837 1.00 0.00 C ATOM 237 OE1 GLU A 18 12.320 -5.827 0.159 1.00 0.00 O ATOM 238 OE2 GLU A 18 11.755 -7.412 -1.188 1.00 0.00 O ATOM 0 H GLU A 18 9.048 -6.344 -1.121 1.00 0.00 H new ATOM 0 HA GLU A 18 8.182 -3.569 -0.530 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.662 -3.258 -0.892 1.00 0.00 H new ATOM 0 HB3 GLU A 18 10.347 -4.549 0.251 1.00 0.00 H new ATOM 0 HG2 GLU A 18 10.277 -5.761 -2.344 1.00 0.00 H new ATOM 0 HG3 GLU A 18 11.671 -4.698 -2.347 1.00 0.00 H new ATOM 245 N GLN A 19 7.939 -4.510 -3.438 1.00 0.00 N ATOM 246 CA GLN A 19 7.737 -4.072 -4.850 1.00 0.00 C ATOM 247 C GLN A 19 6.572 -3.096 -4.939 1.00 0.00 C ATOM 248 O GLN A 19 6.406 -2.381 -5.907 1.00 0.00 O ATOM 249 CB GLN A 19 7.435 -5.353 -5.628 1.00 0.00 C ATOM 250 CG GLN A 19 8.615 -5.684 -6.543 1.00 0.00 C ATOM 251 CD GLN A 19 8.269 -5.292 -7.980 1.00 0.00 C ATOM 252 OE1 GLN A 19 8.796 -4.331 -8.504 1.00 0.00 O ATOM 253 NE2 GLN A 19 7.398 -6.001 -8.644 1.00 0.00 N ATOM 0 H GLN A 19 7.551 -5.424 -3.204 1.00 0.00 H new ATOM 0 HA GLN A 19 8.609 -3.555 -5.250 1.00 0.00 H new ATOM 0 HB2 GLN A 19 7.254 -6.177 -4.937 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.527 -5.227 -6.218 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.506 -5.150 -6.213 1.00 0.00 H new ATOM 0 HG3 GLN A 19 8.843 -6.748 -6.490 1.00 0.00 H new ATOM 0 HE21 GLN A 19 6.956 -6.808 -8.204 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.160 -5.748 -9.603 1.00 0.00 H new ATOM 262 N CYS A 20 5.769 -3.075 -3.932 1.00 0.00 N ATOM 263 CA CYS A 20 4.595 -2.170 -3.911 1.00 0.00 C ATOM 264 C CYS A 20 4.695 -1.196 -2.730 1.00 0.00 C ATOM 265 O CYS A 20 3.904 -0.282 -2.597 1.00 0.00 O ATOM 266 CB CYS A 20 3.421 -3.121 -3.750 1.00 0.00 C ATOM 267 SG CYS A 20 3.446 -3.843 -2.093 1.00 0.00 S ATOM 0 H CYS A 20 5.874 -3.657 -3.101 1.00 0.00 H new ATOM 0 HA CYS A 20 4.508 -1.548 -4.802 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.484 -2.588 -3.911 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.473 -3.909 -4.501 1.00 0.00 H new ATOM 272 N GLN A 21 5.674 -1.378 -1.885 1.00 0.00 N ATOM 273 CA GLN A 21 5.851 -0.460 -0.719 1.00 0.00 C ATOM 274 C GLN A 21 6.736 0.719 -1.132 1.00 0.00 C ATOM 275 O GLN A 21 7.311 1.404 -0.309 1.00 0.00 O ATOM 276 CB GLN A 21 6.548 -1.314 0.339 1.00 0.00 C ATOM 277 CG GLN A 21 8.063 -1.338 0.096 1.00 0.00 C ATOM 278 CD GLN A 21 8.749 -2.126 1.216 1.00 0.00 C ATOM 279 OE1 GLN A 21 9.899 -1.884 1.527 1.00 0.00 O ATOM 280 NE2 GLN A 21 8.090 -3.065 1.836 1.00 0.00 N ATOM 0 H GLN A 21 6.363 -2.127 -1.951 1.00 0.00 H new ATOM 0 HA GLN A 21 4.912 -0.047 -0.352 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.339 -0.916 1.332 1.00 0.00 H new ATOM 0 HB3 GLN A 21 6.153 -2.330 0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 21 8.280 -1.795 -0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 21 8.452 -0.321 0.062 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.125 -3.268 1.575 1.00 0.00 H new ATOM 0 HE22 GLN A 21 8.539 -3.596 2.582 1.00 0.00 H new ATOM 289 N LYS A 22 6.870 0.927 -2.406 1.00 0.00 N ATOM 290 CA LYS A 22 7.741 2.024 -2.909 1.00 0.00 C ATOM 291 C LYS A 22 7.001 3.343 -2.991 1.00 0.00 C ATOM 292 O LYS A 22 7.277 4.281 -2.269 1.00 0.00 O ATOM 293 CB LYS A 22 8.167 1.570 -4.304 1.00 0.00 C ATOM 294 CG LYS A 22 9.082 0.351 -4.186 1.00 0.00 C ATOM 295 CD LYS A 22 9.045 -0.446 -5.492 1.00 0.00 C ATOM 296 CE LYS A 22 9.456 0.462 -6.654 1.00 0.00 C ATOM 297 NZ LYS A 22 9.139 -0.319 -7.882 1.00 0.00 N ATOM 0 H LYS A 22 6.409 0.379 -3.132 1.00 0.00 H new ATOM 0 HA LYS A 22 8.585 2.197 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.289 1.323 -4.901 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.686 2.379 -4.819 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.102 0.669 -3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.762 -0.278 -3.355 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.718 -1.301 -5.428 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.043 -0.841 -5.661 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.908 1.404 -6.632 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.516 0.709 -6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.393 0.238 -8.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.680 -1.207 -7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.122 -0.534 -7.904 1.00 0.00 H new ATOM 311 N SER A 23 6.091 3.422 -3.888 1.00 0.00 N ATOM 312 CA SER A 23 5.333 4.698 -4.068 1.00 0.00 C ATOM 313 C SER A 23 3.826 4.464 -4.210 1.00 0.00 C ATOM 314 O SER A 23 3.189 4.981 -5.105 1.00 0.00 O ATOM 315 CB SER A 23 5.901 5.313 -5.345 1.00 0.00 C ATOM 316 OG SER A 23 7.293 5.037 -5.419 1.00 0.00 O ATOM 0 H SER A 23 5.824 2.664 -4.517 1.00 0.00 H new ATOM 0 HA SER A 23 5.446 5.346 -3.199 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.391 4.905 -6.217 1.00 0.00 H new ATOM 0 HB3 SER A 23 5.731 6.390 -5.351 1.00 0.00 H new ATOM 0 HG SER A 23 7.661 5.429 -6.238 1.00 0.00 H new ATOM 322 N CYS A 24 3.253 3.715 -3.318 1.00 0.00 N ATOM 323 CA CYS A 24 1.801 3.463 -3.362 1.00 0.00 C ATOM 324 C CYS A 24 1.076 4.642 -2.710 1.00 0.00 C ATOM 325 O CYS A 24 1.432 5.083 -1.649 1.00 0.00 O ATOM 326 CB CYS A 24 1.680 2.153 -2.587 1.00 0.00 C ATOM 327 SG CYS A 24 1.410 2.433 -0.827 1.00 0.00 S ATOM 0 H CYS A 24 3.743 3.260 -2.547 1.00 0.00 H new ATOM 0 HA CYS A 24 1.357 3.377 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.855 1.567 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.587 1.564 -2.726 1.00 0.00 H new ATOM 332 N SER A 25 0.085 5.186 -3.353 1.00 0.00 N ATOM 333 CA SER A 25 -0.612 6.369 -2.758 1.00 0.00 C ATOM 334 C SER A 25 -1.610 5.942 -1.695 1.00 0.00 C ATOM 335 O SER A 25 -2.476 6.701 -1.307 1.00 0.00 O ATOM 336 CB SER A 25 -1.322 7.049 -3.928 1.00 0.00 C ATOM 337 OG SER A 25 -0.386 7.285 -4.972 1.00 0.00 O ATOM 0 H SER A 25 -0.274 4.872 -4.255 1.00 0.00 H new ATOM 0 HA SER A 25 0.090 7.040 -2.262 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.136 6.421 -4.289 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.766 7.990 -3.602 1.00 0.00 H new ATOM 0 HG SER A 25 -0.865 7.414 -5.817 1.00 0.00 H new ATOM 343 N CYS A 26 -1.488 4.753 -1.193 1.00 0.00 N ATOM 344 CA CYS A 26 -2.413 4.318 -0.138 1.00 0.00 C ATOM 345 C CYS A 26 -2.430 5.354 0.986 1.00 0.00 C ATOM 346 O CYS A 26 -1.439 5.536 1.665 1.00 0.00 O ATOM 347 CB CYS A 26 -1.790 3.026 0.349 1.00 0.00 C ATOM 348 SG CYS A 26 -2.375 1.652 -0.675 1.00 0.00 S ATOM 0 H CYS A 26 -0.786 4.068 -1.471 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.442 4.197 -0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.703 3.093 0.301 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.053 2.854 1.393 1.00 0.00 H new ATOM 353 N PRO A 27 -3.552 5.990 1.161 1.00 0.00 N ATOM 354 CA PRO A 27 -3.670 7.000 2.235 1.00 0.00 C ATOM 355 C PRO A 27 -3.554 6.292 3.563 1.00 0.00 C ATOM 356 O PRO A 27 -4.506 5.721 4.026 1.00 0.00 O ATOM 357 CB PRO A 27 -5.057 7.604 2.017 1.00 0.00 C ATOM 358 CG PRO A 27 -5.812 6.548 1.276 1.00 0.00 C ATOM 359 CD PRO A 27 -4.803 5.833 0.413 1.00 0.00 C ATOM 0 HA PRO A 27 -2.902 7.774 2.224 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -5.538 7.845 2.965 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.002 8.529 1.443 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.292 5.856 1.968 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.601 6.989 0.667 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -5.062 4.783 0.277 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.737 6.276 -0.581 1.00 0.00 H new ATOM 367 N THR A 28 -2.358 6.309 4.120 1.00 0.00 N ATOM 368 CA THR A 28 -2.039 5.595 5.398 1.00 0.00 C ATOM 369 C THR A 28 -3.259 5.432 6.266 1.00 0.00 C ATOM 370 O THR A 28 -3.457 6.028 7.306 1.00 0.00 O ATOM 371 CB THR A 28 -0.954 6.427 6.069 1.00 0.00 C ATOM 372 OG1 THR A 28 -1.356 7.790 6.113 1.00 0.00 O ATOM 373 CG2 THR A 28 0.329 6.290 5.254 1.00 0.00 C ATOM 0 H THR A 28 -1.564 6.809 3.721 1.00 0.00 H new ATOM 0 HA THR A 28 -1.693 4.577 5.216 1.00 0.00 H new ATOM 0 HB THR A 28 -0.787 6.079 7.088 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.657 8.323 6.547 1.00 0.00 H new ATOM 0 HG21 THR A 28 1.120 6.879 5.718 1.00 0.00 H new ATOM 0 HG22 THR A 28 0.629 5.243 5.221 1.00 0.00 H new ATOM 0 HG23 THR A 28 0.156 6.650 4.240 1.00 0.00 H new ATOM 381 N GLY A 29 -4.044 4.571 5.766 1.00 0.00 N ATOM 382 CA GLY A 29 -5.320 4.155 6.364 1.00 0.00 C ATOM 383 C GLY A 29 -5.725 2.826 5.708 1.00 0.00 C ATOM 384 O GLY A 29 -6.573 2.117 6.212 1.00 0.00 O ATOM 0 H GLY A 29 -3.841 4.092 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.217 4.035 7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.086 4.913 6.200 1.00 0.00 H new ATOM 388 N CYS A 30 -5.137 2.480 4.566 1.00 0.00 N ATOM 389 CA CYS A 30 -5.527 1.206 3.904 1.00 0.00 C ATOM 390 C CYS A 30 -5.423 0.036 4.881 1.00 0.00 C ATOM 391 O CYS A 30 -4.350 -0.339 5.312 1.00 0.00 O ATOM 392 CB CYS A 30 -4.539 1.044 2.752 1.00 0.00 C ATOM 393 SG CYS A 30 -5.202 -0.133 1.549 1.00 0.00 S ATOM 0 H CYS A 30 -4.420 3.024 4.086 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.560 1.222 3.556 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.360 2.007 2.274 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.579 0.693 3.129 1.00 0.00 H new ATOM 398 N ASN A 31 -6.537 -0.541 5.227 1.00 0.00 N ATOM 399 CA ASN A 31 -6.528 -1.693 6.172 1.00 0.00 C ATOM 400 C ASN A 31 -7.510 -2.764 5.696 1.00 0.00 C ATOM 401 O ASN A 31 -8.104 -3.474 6.483 1.00 0.00 O ATOM 402 CB ASN A 31 -6.976 -1.111 7.515 1.00 0.00 C ATOM 403 CG ASN A 31 -8.352 -0.462 7.362 1.00 0.00 C ATOM 404 OD1 ASN A 31 -9.215 -0.988 6.687 1.00 0.00 O ATOM 405 ND2 ASN A 31 -8.597 0.668 7.968 1.00 0.00 N ATOM 0 H ASN A 31 -7.460 -0.263 4.894 1.00 0.00 H new ATOM 0 HA ASN A 31 -5.548 -2.165 6.243 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -7.016 -1.898 8.268 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -6.252 -0.374 7.862 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -9.512 1.109 7.875 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -7.873 1.110 8.535 1.00 0.00 H new ATOM 412 N SER A 32 -7.688 -2.884 4.409 1.00 0.00 N ATOM 413 CA SER A 32 -8.632 -3.907 3.877 1.00 0.00 C ATOM 414 C SER A 32 -8.004 -4.633 2.686 1.00 0.00 C ATOM 415 O SER A 32 -7.129 -4.113 2.021 1.00 0.00 O ATOM 416 CB SER A 32 -9.865 -3.119 3.438 1.00 0.00 C ATOM 417 OG SER A 32 -10.734 -3.974 2.707 1.00 0.00 O ATOM 0 H SER A 32 -7.220 -2.317 3.702 1.00 0.00 H new ATOM 0 HA SER A 32 -8.880 -4.667 4.618 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.381 -2.715 4.309 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.568 -2.271 2.822 1.00 0.00 H new ATOM 0 HG SER A 32 -11.527 -3.471 2.426 1.00 0.00 H new ATOM 423 N ASP A 33 -8.441 -5.829 2.412 1.00 0.00 N ATOM 424 CA ASP A 33 -7.865 -6.588 1.265 1.00 0.00 C ATOM 425 C ASP A 33 -8.533 -6.156 -0.046 1.00 0.00 C ATOM 426 O ASP A 33 -7.883 -6.012 -1.063 1.00 0.00 O ATOM 427 CB ASP A 33 -8.167 -8.055 1.569 1.00 0.00 C ATOM 428 CG ASP A 33 -7.309 -8.518 2.747 1.00 0.00 C ATOM 429 OD1 ASP A 33 -6.155 -8.128 2.803 1.00 0.00 O ATOM 430 OD2 ASP A 33 -7.820 -9.257 3.574 1.00 0.00 O ATOM 0 H ASP A 33 -9.172 -6.315 2.932 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.796 -6.411 1.146 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -9.224 -8.179 1.804 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.962 -8.669 0.692 1.00 0.00 H new ATOM 435 N ASP A 34 -9.822 -5.938 -0.031 1.00 0.00 N ATOM 436 CA ASP A 34 -10.519 -5.505 -1.275 1.00 0.00 C ATOM 437 C ASP A 34 -10.564 -3.994 -1.352 1.00 0.00 C ATOM 438 O ASP A 34 -11.419 -3.396 -1.976 1.00 0.00 O ATOM 439 CB ASP A 34 -11.922 -6.110 -1.213 1.00 0.00 C ATOM 440 CG ASP A 34 -11.823 -7.587 -0.826 1.00 0.00 C ATOM 441 OD1 ASP A 34 -10.976 -8.269 -1.381 1.00 0.00 O ATOM 442 OD2 ASP A 34 -12.594 -8.012 0.017 1.00 0.00 O ATOM 0 H ASP A 34 -10.420 -6.041 0.789 1.00 0.00 H new ATOM 0 HA ASP A 34 -9.998 -5.844 -2.170 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -12.530 -5.572 -0.485 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -12.417 -6.008 -2.179 1.00 0.00 H new ATOM 447 N LYS A 35 -9.601 -3.394 -0.761 1.00 0.00 N ATOM 448 CA LYS A 35 -9.471 -1.924 -0.800 1.00 0.00 C ATOM 449 C LYS A 35 -8.005 -1.634 -1.017 1.00 0.00 C ATOM 450 O LYS A 35 -7.462 -0.633 -0.597 1.00 0.00 O ATOM 451 CB LYS A 35 -9.963 -1.407 0.552 1.00 0.00 C ATOM 452 CG LYS A 35 -10.561 -0.010 0.376 1.00 0.00 C ATOM 453 CD LYS A 35 -11.651 0.217 1.426 1.00 0.00 C ATOM 454 CE LYS A 35 -12.671 1.225 0.893 1.00 0.00 C ATOM 455 NZ LYS A 35 -12.741 2.286 1.936 1.00 0.00 N ATOM 0 H LYS A 35 -8.870 -3.870 -0.233 1.00 0.00 H new ATOM 0 HA LYS A 35 -10.049 -1.444 -1.590 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.711 -2.085 0.963 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.138 -1.374 1.263 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -9.782 0.746 0.477 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -10.979 0.094 -0.625 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.145 -0.725 1.663 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.208 0.586 2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -12.357 1.635 -0.067 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -13.644 0.758 0.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -13.421 3.016 1.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -13.049 1.867 2.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.802 2.716 2.057 1.00 0.00 H new ATOM 469 N CYS A 36 -7.376 -2.549 -1.683 1.00 0.00 N ATOM 470 CA CYS A 36 -5.935 -2.427 -1.977 1.00 0.00 C ATOM 471 C CYS A 36 -5.674 -2.813 -3.402 1.00 0.00 C ATOM 472 O CYS A 36 -5.057 -3.825 -3.671 1.00 0.00 O ATOM 473 CB CYS A 36 -5.261 -3.443 -1.105 1.00 0.00 C ATOM 474 SG CYS A 36 -3.526 -2.985 -0.850 1.00 0.00 S ATOM 0 H CYS A 36 -7.813 -3.397 -2.044 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.582 -1.410 -1.808 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.774 -3.508 -0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.322 -4.429 -1.567 1.00 0.00 H new ATOM 479 N PRO A 37 -6.105 -1.987 -4.270 1.00 0.00 N ATOM 480 CA PRO A 37 -5.865 -2.218 -5.681 1.00 0.00 C ATOM 481 C PRO A 37 -4.504 -1.629 -6.012 1.00 0.00 C ATOM 482 O PRO A 37 -4.281 -1.046 -7.055 1.00 0.00 O ATOM 483 CB PRO A 37 -7.042 -1.514 -6.350 1.00 0.00 C ATOM 484 CG PRO A 37 -7.533 -0.497 -5.349 1.00 0.00 C ATOM 485 CD PRO A 37 -6.850 -0.760 -4.035 1.00 0.00 C ATOM 0 HA PRO A 37 -5.823 -3.257 -6.008 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -6.734 -1.033 -7.278 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -7.829 -2.224 -6.605 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -7.314 0.513 -5.695 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -8.615 -0.568 -5.235 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -6.190 0.061 -3.756 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -7.571 -0.879 -3.226 1.00 0.00 H new ATOM 493 N CYS A 38 -3.590 -1.787 -5.086 1.00 0.00 N ATOM 494 CA CYS A 38 -2.221 -1.256 -5.264 1.00 0.00 C ATOM 495 C CYS A 38 -1.347 -2.218 -6.031 1.00 0.00 C ATOM 496 O CYS A 38 -1.361 -3.418 -5.850 1.00 0.00 O ATOM 497 CB CYS A 38 -1.721 -1.064 -3.846 1.00 0.00 C ATOM 498 SG CYS A 38 0.089 -1.018 -3.782 1.00 0.00 S ATOM 0 H CYS A 38 -3.747 -2.271 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 38 -2.203 -0.334 -5.845 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.124 -0.137 -3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.088 -1.875 -3.217 1.00 0.00 H new ATOM 503 N GLY A 39 -0.568 -1.645 -6.868 1.00 0.00 N ATOM 504 CA GLY A 39 0.387 -2.419 -7.695 1.00 0.00 C ATOM 505 C GLY A 39 1.695 -1.636 -7.767 1.00 0.00 C ATOM 506 O GLY A 39 2.596 -1.974 -8.508 1.00 0.00 O ATOM 0 H GLY A 39 -0.544 -0.638 -7.027 1.00 0.00 H new ATOM 0 HA2 GLY A 39 0.556 -3.404 -7.260 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.017 -2.578 -8.695 1.00 0.00 H new ATOM 510 N ASN A 40 1.803 -0.579 -6.999 1.00 0.00 N ATOM 511 CA ASN A 40 3.054 0.233 -7.027 1.00 0.00 C ATOM 512 C ASN A 40 3.284 0.906 -5.672 1.00 0.00 C ATOM 513 O ASN A 40 2.918 0.316 -4.668 1.00 0.00 O ATOM 514 CB ASN A 40 2.818 1.282 -8.114 1.00 0.00 C ATOM 515 CG ASN A 40 1.423 1.888 -7.947 1.00 0.00 C ATOM 516 OD1 ASN A 40 0.551 1.671 -8.765 1.00 0.00 O ATOM 517 ND2 ASN A 40 1.172 2.646 -6.914 1.00 0.00 N ATOM 518 OXT ASN A 40 3.819 2.002 -5.661 1.00 0.00 O ATOM 0 H ASN A 40 1.082 -0.247 -6.358 1.00 0.00 H new ATOM 0 HA ASN A 40 3.936 -0.375 -7.229 1.00 0.00 H new ATOM 0 HB2 ASN A 40 3.575 2.063 -8.050 1.00 0.00 H new ATOM 0 HB3 ASN A 40 2.912 0.827 -9.100 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.245 3.055 -6.795 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.903 2.829 -6.226 1.00 0.00 H new TER 525 ASN A 40 HETATM 526 AG AG A 41 0.763 0.500 0.623 1.00 0.00 AG HETATM 527 AG AG A 42 -1.404 -3.464 0.754 1.00 0.00 AG HETATM 528 AG AG A 43 3.180 -2.025 -0.399 1.00 0.00 AG HETATM 529 AG AG A 44 -0.409 0.726 -1.908 1.00 0.00 AG HETATM 530 AG AG A 45 -4.188 -2.387 1.949 1.00 0.00 AG HETATM 531 AG AG A 46 -3.372 -0.571 -0.231 1.00 0.00 AG HETATM 532 AG AG A 47 0.878 -2.464 -1.902 1.00 0.00 AG