USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=5 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 Set 1.1: A 17 ASN : amide:sc= 0 X(o=-0.96,f=-1.4) USER MOD Set 1.2: A 40 ASN : amide:sc= -0.957 K(o=-0.96,f=-4!) USER MOD Single : A 1 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 1 GLN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0142 K(o=-0.014,f=-2.1!) USER MOD Single : A 5 HIS : no HD1:sc= -5.87! C(o=-5.9!,f=-6.9!) USER MOD Single : A 8 GLN : amide:sc= -7.95! C(o=-7.9!,f=-5!) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) 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 K(o=0,f=-0.56) USER MOD Single : A 19 GLN : amide:sc= -0.0596 X(o=-0.06,f=0) USER MOD Single : A 21 GLN : amide:sc= -3.01! K(o=-3!,f=-1.7) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -51:sc= 0.139 USER MOD Single : A 31 ASN : amide:sc= -0.357 K(o=-0.36,f=-3.5!) 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 ----------------------------------------------------------------- ATOM 1 N GLN A 1 4.577 0.518 -10.830 1.00 0.00 N ATOM 2 CA GLN A 1 5.606 -0.561 -10.867 1.00 0.00 C ATOM 3 C GLN A 1 6.924 -0.056 -10.273 1.00 0.00 C ATOM 4 O GLN A 1 7.480 -0.656 -9.375 1.00 0.00 O ATOM 5 CB GLN A 1 5.779 -0.894 -12.349 1.00 0.00 C ATOM 6 CG GLN A 1 5.991 -2.400 -12.514 1.00 0.00 C ATOM 7 CD GLN A 1 5.729 -2.798 -13.968 1.00 0.00 C ATOM 8 OE1 GLN A 1 5.753 -1.965 -14.853 1.00 0.00 O ATOM 9 NE2 GLN A 1 5.478 -4.046 -14.255 1.00 0.00 N ATOM 0 H1 GLN A 1 3.687 0.163 -11.236 1.00 0.00 H new ATOM 0 H2 GLN A 1 4.416 0.811 -9.845 1.00 0.00 H new ATOM 0 H3 GLN A 1 4.909 1.333 -11.384 1.00 0.00 H new ATOM 0 HA GLN A 1 5.309 -1.434 -10.285 1.00 0.00 H new ATOM 0 HB2 GLN A 1 4.899 -0.577 -12.909 1.00 0.00 H new ATOM 0 HB3 GLN A 1 6.630 -0.350 -12.758 1.00 0.00 H new ATOM 0 HG2 GLN A 1 7.009 -2.668 -12.231 1.00 0.00 H new ATOM 0 HG3 GLN A 1 5.321 -2.947 -11.850 1.00 0.00 H new ATOM 0 HE21 GLN A 1 5.458 -4.746 -13.513 1.00 0.00 H new ATOM 0 HE22 GLN A 1 5.302 -4.322 -15.221 1.00 0.00 H new ATOM 20 N ASN A 2 7.427 1.041 -10.768 1.00 0.00 N ATOM 21 CA ASN A 2 8.708 1.582 -10.229 1.00 0.00 C ATOM 22 C ASN A 2 8.471 2.942 -9.569 1.00 0.00 C ATOM 23 O ASN A 2 9.178 3.898 -9.819 1.00 0.00 O ATOM 24 CB ASN A 2 9.621 1.727 -11.446 1.00 0.00 C ATOM 25 CG ASN A 2 11.079 1.791 -10.985 1.00 0.00 C ATOM 26 OD1 ASN A 2 11.351 1.888 -9.805 1.00 0.00 O ATOM 27 ND2 ASN A 2 12.034 1.738 -11.874 1.00 0.00 N ATOM 0 H ASN A 2 7.008 1.586 -11.521 1.00 0.00 H new ATOM 0 HA ASN A 2 9.143 0.933 -9.469 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.479 0.885 -12.123 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.364 2.629 -12.001 1.00 0.00 H new ATOM 0 HD21 ASN A 2 13.009 1.778 -11.578 1.00 0.00 H new ATOM 0 HD22 ASN A 2 11.805 1.657 -12.865 1.00 0.00 H new ATOM 34 N GLU A 3 7.481 3.035 -8.726 1.00 0.00 N ATOM 35 CA GLU A 3 7.198 4.331 -8.047 1.00 0.00 C ATOM 36 C GLU A 3 6.634 4.077 -6.649 1.00 0.00 C ATOM 37 O GLU A 3 5.864 4.858 -6.127 1.00 0.00 O ATOM 38 CB GLU A 3 6.160 5.024 -8.928 1.00 0.00 C ATOM 39 CG GLU A 3 6.866 5.981 -9.890 1.00 0.00 C ATOM 40 CD GLU A 3 7.161 7.300 -9.174 1.00 0.00 C ATOM 41 OE1 GLU A 3 8.033 7.307 -8.320 1.00 0.00 O ATOM 42 OE2 GLU A 3 6.511 8.283 -9.493 1.00 0.00 O ATOM 0 H GLU A 3 6.855 2.269 -8.477 1.00 0.00 H new ATOM 0 HA GLU A 3 8.094 4.939 -7.924 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.590 4.283 -9.488 1.00 0.00 H new ATOM 0 HB3 GLU A 3 5.449 5.572 -8.309 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.793 5.534 -10.248 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.240 6.162 -10.764 1.00 0.00 H new ATOM 49 N GLY A 4 7.010 2.987 -6.037 1.00 0.00 N ATOM 50 CA GLY A 4 6.494 2.683 -4.674 1.00 0.00 C ATOM 51 C GLY A 4 7.043 3.708 -3.681 1.00 0.00 C ATOM 52 O GLY A 4 7.873 4.529 -4.020 1.00 0.00 O ATOM 0 H GLY A 4 7.652 2.295 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.404 2.707 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.791 1.677 -4.377 1.00 0.00 H new ATOM 56 N HIS A 5 6.589 3.672 -2.458 1.00 0.00 N ATOM 57 CA HIS A 5 7.094 4.649 -1.452 1.00 0.00 C ATOM 58 C HIS A 5 6.905 4.086 -0.042 1.00 0.00 C ATOM 59 O HIS A 5 7.687 3.280 0.420 1.00 0.00 O ATOM 60 CB HIS A 5 6.265 5.928 -1.651 1.00 0.00 C ATOM 61 CG HIS A 5 4.880 5.596 -2.150 1.00 0.00 C ATOM 62 ND1 HIS A 5 4.112 4.581 -1.598 1.00 0.00 N ATOM 63 CD2 HIS A 5 4.114 6.143 -3.147 1.00 0.00 C ATOM 64 CE1 HIS A 5 2.942 4.555 -2.262 1.00 0.00 C ATOM 65 NE2 HIS A 5 2.891 5.486 -3.215 1.00 0.00 N ATOM 0 H HIS A 5 5.893 3.011 -2.113 1.00 0.00 H new ATOM 0 HA HIS A 5 8.158 4.852 -1.576 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.196 6.473 -0.709 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.766 6.584 -2.363 1.00 0.00 H new ATOM 0 HD2 HIS A 5 4.416 6.961 -3.784 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.141 3.863 -2.049 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.120 5.675 -3.856 1.00 0.00 H new ATOM 73 N GLU A 6 5.879 4.497 0.647 1.00 0.00 N ATOM 74 CA GLU A 6 5.659 3.971 2.023 1.00 0.00 C ATOM 75 C GLU A 6 4.205 3.527 2.192 1.00 0.00 C ATOM 76 O GLU A 6 3.322 4.333 2.405 1.00 0.00 O ATOM 77 CB GLU A 6 5.972 5.145 2.950 1.00 0.00 C ATOM 78 CG GLU A 6 4.984 6.282 2.685 1.00 0.00 C ATOM 79 CD GLU A 6 5.631 7.616 3.055 1.00 0.00 C ATOM 80 OE1 GLU A 6 6.668 7.926 2.493 1.00 0.00 O ATOM 81 OE2 GLU A 6 5.078 8.307 3.897 1.00 0.00 O ATOM 0 H GLU A 6 5.186 5.171 0.320 1.00 0.00 H new ATOM 0 HA GLU A 6 6.283 3.104 2.239 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.907 4.828 3.991 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.993 5.490 2.785 1.00 0.00 H new ATOM 0 HG2 GLU A 6 4.691 6.286 1.635 1.00 0.00 H new ATOM 0 HG3 GLU A 6 4.076 6.132 3.268 1.00 0.00 H new ATOM 88 N CYS A 7 3.949 2.249 2.114 1.00 0.00 N ATOM 89 CA CYS A 7 2.584 1.758 2.283 1.00 0.00 C ATOM 90 C CYS A 7 2.214 1.804 3.751 1.00 0.00 C ATOM 91 O CYS A 7 2.391 0.858 4.491 1.00 0.00 O ATOM 92 CB CYS A 7 2.601 0.321 1.721 1.00 0.00 C ATOM 93 SG CYS A 7 1.462 -0.774 2.591 1.00 0.00 S ATOM 0 H CYS A 7 4.648 1.528 1.937 1.00 0.00 H new ATOM 0 HA CYS A 7 1.838 2.359 1.763 1.00 0.00 H new ATOM 0 HB2 CYS A 7 2.340 0.345 0.663 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.612 -0.081 1.791 1.00 0.00 H new ATOM 98 N GLN A 8 1.633 2.882 4.162 1.00 0.00 N ATOM 99 CA GLN A 8 1.165 2.949 5.555 1.00 0.00 C ATOM 100 C GLN A 8 -0.201 2.271 5.564 1.00 0.00 C ATOM 101 O GLN A 8 -0.997 2.446 6.467 1.00 0.00 O ATOM 102 CB GLN A 8 1.061 4.442 5.923 1.00 0.00 C ATOM 103 CG GLN A 8 0.384 5.259 4.806 1.00 0.00 C ATOM 104 CD GLN A 8 -0.993 4.676 4.475 1.00 0.00 C ATOM 105 OE1 GLN A 8 -1.982 5.049 5.074 1.00 0.00 O ATOM 106 NE2 GLN A 8 -1.102 3.771 3.538 1.00 0.00 N ATOM 0 H GLN A 8 1.463 3.714 3.597 1.00 0.00 H new ATOM 0 HA GLN A 8 1.824 2.460 6.272 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.494 4.550 6.848 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.058 4.840 6.112 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.280 6.298 5.119 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.011 5.256 3.914 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.273 3.456 3.034 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.016 3.379 3.311 1.00 0.00 H new ATOM 115 N CYS A 9 -0.484 1.509 4.524 1.00 0.00 N ATOM 116 CA CYS A 9 -1.787 0.836 4.419 1.00 0.00 C ATOM 117 C CYS A 9 -2.071 -0.053 5.612 1.00 0.00 C ATOM 118 O CYS A 9 -1.279 -0.884 6.012 1.00 0.00 O ATOM 119 CB CYS A 9 -1.671 0.011 3.156 1.00 0.00 C ATOM 120 SG CYS A 9 -1.305 1.101 1.748 1.00 0.00 S ATOM 0 H CYS A 9 0.152 1.335 3.746 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.609 1.551 4.393 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.883 -0.734 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.599 -0.532 2.977 1.00 0.00 H new ATOM 125 N GLN A 10 -3.237 0.103 6.138 1.00 0.00 N ATOM 126 CA GLN A 10 -3.686 -0.730 7.272 1.00 0.00 C ATOM 127 C GLN A 10 -4.903 -1.510 6.793 1.00 0.00 C ATOM 128 O GLN A 10 -5.679 -2.029 7.572 1.00 0.00 O ATOM 129 CB GLN A 10 -4.062 0.256 8.379 1.00 0.00 C ATOM 130 CG GLN A 10 -5.130 1.220 7.861 1.00 0.00 C ATOM 131 CD GLN A 10 -5.687 2.037 9.027 1.00 0.00 C ATOM 132 OE1 GLN A 10 -6.531 1.568 9.765 1.00 0.00 O ATOM 133 NE2 GLN A 10 -5.249 3.249 9.226 1.00 0.00 N ATOM 0 H GLN A 10 -3.919 0.792 5.822 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.937 -1.434 7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -4.435 -0.283 9.250 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.181 0.811 8.701 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.702 1.884 7.109 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.933 0.664 7.376 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -4.541 3.643 8.607 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.615 3.803 10.001 1.00 0.00 H new ATOM 142 N CYS A 11 -5.069 -1.578 5.493 1.00 0.00 N ATOM 143 CA CYS A 11 -6.215 -2.299 4.908 1.00 0.00 C ATOM 144 C CYS A 11 -6.243 -3.749 5.404 1.00 0.00 C ATOM 145 O CYS A 11 -5.784 -4.059 6.484 1.00 0.00 O ATOM 146 CB CYS A 11 -5.950 -2.249 3.403 1.00 0.00 C ATOM 147 SG CYS A 11 -5.612 -0.548 2.860 1.00 0.00 S ATOM 0 H CYS A 11 -4.441 -1.153 4.811 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.176 -1.862 5.180 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.102 -2.889 3.158 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.812 -2.642 2.865 1.00 0.00 H new ATOM 152 N GLY A 12 -6.767 -4.638 4.612 1.00 0.00 N ATOM 153 CA GLY A 12 -6.818 -6.068 5.022 1.00 0.00 C ATOM 154 C GLY A 12 -5.805 -6.844 4.188 1.00 0.00 C ATOM 155 O GLY A 12 -5.362 -7.913 4.559 1.00 0.00 O ATOM 0 H GLY A 12 -7.164 -4.436 3.694 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.590 -6.167 6.083 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.820 -6.470 4.872 1.00 0.00 H new ATOM 159 N SER A 13 -5.427 -6.301 3.065 1.00 0.00 N ATOM 160 CA SER A 13 -4.428 -6.989 2.202 1.00 0.00 C ATOM 161 C SER A 13 -3.076 -6.292 2.320 1.00 0.00 C ATOM 162 O SER A 13 -2.109 -6.663 1.683 1.00 0.00 O ATOM 163 CB SER A 13 -4.977 -6.876 0.780 1.00 0.00 C ATOM 164 OG SER A 13 -6.164 -7.651 0.672 1.00 0.00 O ATOM 0 H SER A 13 -5.768 -5.409 2.707 1.00 0.00 H new ATOM 0 HA SER A 13 -4.277 -8.030 2.488 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.187 -5.833 0.540 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.235 -7.225 0.062 1.00 0.00 H new ATOM 0 HG SER A 13 -6.520 -7.579 -0.238 1.00 0.00 H new ATOM 170 N CYS A 14 -3.004 -5.283 3.138 1.00 0.00 N ATOM 171 CA CYS A 14 -1.741 -4.550 3.326 1.00 0.00 C ATOM 172 C CYS A 14 -1.138 -4.917 4.665 1.00 0.00 C ATOM 173 O CYS A 14 0.062 -4.992 4.844 1.00 0.00 O ATOM 174 CB CYS A 14 -2.168 -3.099 3.307 1.00 0.00 C ATOM 175 SG CYS A 14 -2.097 -2.481 1.613 1.00 0.00 S ATOM 0 H CYS A 14 -3.787 -4.934 3.692 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.988 -4.772 2.570 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.180 -3.000 3.701 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.516 -2.507 3.950 1.00 0.00 H new ATOM 180 N LYS A 15 -1.989 -5.149 5.594 1.00 0.00 N ATOM 181 CA LYS A 15 -1.543 -5.530 6.964 1.00 0.00 C ATOM 182 C LYS A 15 -0.959 -6.945 6.948 1.00 0.00 C ATOM 183 O LYS A 15 -0.138 -7.298 7.771 1.00 0.00 O ATOM 184 CB LYS A 15 -2.810 -5.486 7.819 1.00 0.00 C ATOM 185 CG LYS A 15 -3.895 -6.345 7.166 1.00 0.00 C ATOM 186 CD LYS A 15 -4.923 -6.759 8.219 1.00 0.00 C ATOM 187 CE LYS A 15 -4.871 -8.276 8.412 1.00 0.00 C ATOM 188 NZ LYS A 15 -6.294 -8.695 8.552 1.00 0.00 N ATOM 0 H LYS A 15 -3.000 -5.093 5.474 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.769 -4.866 7.348 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.597 -5.852 8.823 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.157 -4.458 7.921 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.383 -5.787 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.449 -7.229 6.711 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.717 -6.254 9.163 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.922 -6.455 7.907 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.397 -8.766 7.562 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.292 -8.542 9.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.341 -9.725 8.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.717 -8.218 9.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.819 -8.435 7.692 1.00 0.00 H new ATOM 202 N ASN A 16 -1.377 -7.755 6.014 1.00 0.00 N ATOM 203 CA ASN A 16 -0.848 -9.148 5.939 1.00 0.00 C ATOM 204 C ASN A 16 0.453 -9.172 5.132 1.00 0.00 C ATOM 205 O ASN A 16 1.489 -9.580 5.618 1.00 0.00 O ATOM 206 CB ASN A 16 -1.941 -9.943 5.224 1.00 0.00 C ATOM 207 CG ASN A 16 -1.929 -11.392 5.718 1.00 0.00 C ATOM 208 OD1 ASN A 16 -0.883 -11.996 5.841 1.00 0.00 O ATOM 209 ND2 ASN A 16 -3.059 -11.978 6.008 1.00 0.00 N ATOM 0 H ASN A 16 -2.063 -7.513 5.299 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.620 -9.562 6.921 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.915 -9.492 5.413 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.780 -9.914 4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.063 -12.943 6.338 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.938 -11.471 5.905 1.00 0.00 H new ATOM 216 N ASN A 17 0.407 -8.735 3.903 1.00 0.00 N ATOM 217 CA ASN A 17 1.642 -8.729 3.064 1.00 0.00 C ATOM 218 C ASN A 17 2.490 -7.496 3.385 1.00 0.00 C ATOM 219 O ASN A 17 2.222 -6.406 2.921 1.00 0.00 O ATOM 220 CB ASN A 17 1.139 -8.675 1.621 1.00 0.00 C ATOM 221 CG ASN A 17 0.970 -10.097 1.086 1.00 0.00 C ATOM 222 OD1 ASN A 17 -0.069 -10.705 1.258 1.00 0.00 O ATOM 223 ND2 ASN A 17 1.954 -10.659 0.439 1.00 0.00 N ATOM 0 H ASN A 17 -0.432 -8.382 3.443 1.00 0.00 H new ATOM 0 HA ASN A 17 2.270 -9.602 3.243 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.189 -8.143 1.576 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.844 -8.123 0.999 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.851 -11.607 0.078 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.826 -10.150 0.294 1.00 0.00 H new ATOM 230 N GLU A 18 3.512 -7.661 4.178 1.00 0.00 N ATOM 231 CA GLU A 18 4.380 -6.506 4.533 1.00 0.00 C ATOM 232 C GLU A 18 5.525 -6.380 3.530 1.00 0.00 C ATOM 233 O GLU A 18 6.463 -5.635 3.734 1.00 0.00 O ATOM 234 CB GLU A 18 4.921 -6.829 5.927 1.00 0.00 C ATOM 235 CG GLU A 18 3.958 -6.294 6.987 1.00 0.00 C ATOM 236 CD GLU A 18 4.725 -5.412 7.974 1.00 0.00 C ATOM 237 OE1 GLU A 18 5.866 -5.735 8.263 1.00 0.00 O ATOM 238 OE2 GLU A 18 4.159 -4.430 8.425 1.00 0.00 O ATOM 0 H GLU A 18 3.784 -8.551 4.597 1.00 0.00 H new ATOM 0 HA GLU A 18 3.837 -5.561 4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.041 -7.906 6.041 1.00 0.00 H new ATOM 0 HB3 GLU A 18 5.907 -6.383 6.058 1.00 0.00 H new ATOM 0 HG2 GLU A 18 3.161 -5.720 6.513 1.00 0.00 H new ATOM 0 HG3 GLU A 18 3.485 -7.122 7.515 1.00 0.00 H new ATOM 245 N GLN A 19 5.460 -7.105 2.450 1.00 0.00 N ATOM 246 CA GLN A 19 6.549 -7.026 1.440 1.00 0.00 C ATOM 247 C GLN A 19 6.380 -5.777 0.578 1.00 0.00 C ATOM 248 O GLN A 19 7.184 -5.488 -0.286 1.00 0.00 O ATOM 249 CB GLN A 19 6.413 -8.296 0.601 1.00 0.00 C ATOM 250 CG GLN A 19 7.499 -9.295 1.009 1.00 0.00 C ATOM 251 CD GLN A 19 6.882 -10.685 1.181 1.00 0.00 C ATOM 252 OE1 GLN A 19 7.132 -11.356 2.163 1.00 0.00 O ATOM 253 NE2 GLN A 19 6.080 -11.149 0.262 1.00 0.00 N ATOM 0 H GLN A 19 4.701 -7.748 2.223 1.00 0.00 H new ATOM 0 HA GLN A 19 7.535 -6.956 1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.426 -8.736 0.745 1.00 0.00 H new ATOM 0 HB3 GLN A 19 6.504 -8.056 -0.458 1.00 0.00 H new ATOM 0 HG2 GLN A 19 8.282 -9.325 0.251 1.00 0.00 H new ATOM 0 HG3 GLN A 19 7.968 -8.977 1.940 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.870 -10.587 -0.563 1.00 0.00 H new ATOM 0 HE22 GLN A 19 5.664 -12.074 0.368 1.00 0.00 H new ATOM 262 N CYS A 20 5.341 -5.034 0.817 1.00 0.00 N ATOM 263 CA CYS A 20 5.107 -3.797 0.031 1.00 0.00 C ATOM 264 C CYS A 20 4.841 -2.620 0.968 1.00 0.00 C ATOM 265 O CYS A 20 4.281 -1.620 0.572 1.00 0.00 O ATOM 266 CB CYS A 20 3.863 -4.088 -0.798 1.00 0.00 C ATOM 267 SG CYS A 20 2.485 -4.506 0.299 1.00 0.00 S ATOM 0 H CYS A 20 4.638 -5.232 1.529 1.00 0.00 H new ATOM 0 HA CYS A 20 5.966 -3.535 -0.586 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.607 -3.220 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.056 -4.912 -1.485 1.00 0.00 H new ATOM 272 N GLN A 21 5.226 -2.733 2.211 1.00 0.00 N ATOM 273 CA GLN A 21 4.980 -1.620 3.175 1.00 0.00 C ATOM 274 C GLN A 21 6.020 -0.508 3.001 1.00 0.00 C ATOM 275 O GLN A 21 6.110 0.397 3.806 1.00 0.00 O ATOM 276 CB GLN A 21 5.110 -2.258 4.559 1.00 0.00 C ATOM 277 CG GLN A 21 3.946 -3.224 4.793 1.00 0.00 C ATOM 278 CD GLN A 21 2.779 -2.475 5.438 1.00 0.00 C ATOM 279 OE1 GLN A 21 2.931 -1.880 6.486 1.00 0.00 O ATOM 280 NE2 GLN A 21 1.614 -2.479 4.852 1.00 0.00 N ATOM 0 H GLN A 21 5.700 -3.548 2.601 1.00 0.00 H new ATOM 0 HA GLN A 21 4.004 -1.160 3.022 1.00 0.00 H new ATOM 0 HB2 GLN A 21 6.058 -2.790 4.637 1.00 0.00 H new ATOM 0 HB3 GLN A 21 5.114 -1.485 5.328 1.00 0.00 H new ATOM 0 HG2 GLN A 21 3.630 -3.665 3.847 1.00 0.00 H new ATOM 0 HG3 GLN A 21 4.265 -4.044 5.436 1.00 0.00 H new ATOM 0 HE21 GLN A 21 1.487 -2.979 3.972 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.829 -1.982 5.274 1.00 0.00 H new ATOM 289 N LYS A 22 6.806 -0.567 1.961 1.00 0.00 N ATOM 290 CA LYS A 22 7.837 0.492 1.749 1.00 0.00 C ATOM 291 C LYS A 22 8.048 0.749 0.253 1.00 0.00 C ATOM 292 O LYS A 22 8.985 1.412 -0.146 1.00 0.00 O ATOM 293 CB LYS A 22 9.112 -0.069 2.380 1.00 0.00 C ATOM 294 CG LYS A 22 9.143 0.287 3.869 1.00 0.00 C ATOM 295 CD LYS A 22 9.551 -0.943 4.680 1.00 0.00 C ATOM 296 CE LYS A 22 11.062 -0.915 4.920 1.00 0.00 C ATOM 297 NZ LYS A 22 11.620 -1.923 3.976 1.00 0.00 N ATOM 0 H LYS A 22 6.780 -1.299 1.251 1.00 0.00 H new ATOM 0 HA LYS A 22 7.543 1.444 2.191 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.148 -1.151 2.253 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.989 0.340 1.879 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.846 1.101 4.044 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.162 0.638 4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.021 -0.957 5.632 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.273 -1.852 4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.474 0.076 4.728 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.302 -1.166 5.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.654 -1.962 4.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.215 -2.857 4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.381 -1.654 3.000 1.00 0.00 H new ATOM 311 N SER A 23 7.184 0.236 -0.577 1.00 0.00 N ATOM 312 CA SER A 23 7.335 0.457 -2.044 1.00 0.00 C ATOM 313 C SER A 23 6.004 0.203 -2.754 1.00 0.00 C ATOM 314 O SER A 23 5.966 -0.208 -3.897 1.00 0.00 O ATOM 315 CB SER A 23 8.384 -0.558 -2.493 1.00 0.00 C ATOM 316 OG SER A 23 8.128 -1.807 -1.865 1.00 0.00 O ATOM 0 H SER A 23 6.379 -0.327 -0.304 1.00 0.00 H new ATOM 0 HA SER A 23 7.632 1.479 -2.280 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.357 -0.671 -3.577 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.382 -0.205 -2.234 1.00 0.00 H new ATOM 0 HG SER A 23 8.799 -2.461 -2.152 1.00 0.00 H new ATOM 322 N CYS A 24 4.910 0.427 -2.079 1.00 0.00 N ATOM 323 CA CYS A 24 3.588 0.182 -2.691 1.00 0.00 C ATOM 324 C CYS A 24 3.230 1.365 -3.607 1.00 0.00 C ATOM 325 O CYS A 24 3.759 2.447 -3.456 1.00 0.00 O ATOM 326 CB CYS A 24 2.682 0.079 -1.460 1.00 0.00 C ATOM 327 SG CYS A 24 1.851 1.647 -1.073 1.00 0.00 S ATOM 0 H CYS A 24 4.883 0.773 -1.120 1.00 0.00 H new ATOM 0 HA CYS A 24 3.516 -0.702 -3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.932 -0.694 -1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.276 -0.235 -0.602 1.00 0.00 H new ATOM 332 N SER A 25 2.360 1.175 -4.562 1.00 0.00 N ATOM 333 CA SER A 25 2.017 2.306 -5.477 1.00 0.00 C ATOM 334 C SER A 25 0.642 2.900 -5.150 1.00 0.00 C ATOM 335 O SER A 25 -0.161 3.143 -6.029 1.00 0.00 O ATOM 336 CB SER A 25 2.011 1.692 -6.875 1.00 0.00 C ATOM 337 OG SER A 25 2.354 2.691 -7.827 1.00 0.00 O ATOM 0 H SER A 25 1.876 0.297 -4.749 1.00 0.00 H new ATOM 0 HA SER A 25 2.730 3.125 -5.381 1.00 0.00 H new ATOM 0 HB2 SER A 25 2.721 0.866 -6.925 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.027 1.281 -7.100 1.00 0.00 H new ATOM 0 HG SER A 25 2.353 2.300 -8.726 1.00 0.00 H new ATOM 343 N CYS A 26 0.365 3.148 -3.900 1.00 0.00 N ATOM 344 CA CYS A 26 -0.954 3.738 -3.533 1.00 0.00 C ATOM 345 C CYS A 26 -0.786 5.209 -3.142 1.00 0.00 C ATOM 346 O CYS A 26 0.182 5.578 -2.510 1.00 0.00 O ATOM 347 CB CYS A 26 -1.430 2.925 -2.333 1.00 0.00 C ATOM 348 SG CYS A 26 -1.483 1.175 -2.778 1.00 0.00 S ATOM 0 H CYS A 26 0.994 2.968 -3.117 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.663 3.705 -4.360 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.759 3.077 -1.488 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.418 3.262 -2.020 1.00 0.00 H new ATOM 353 N PRO A 27 -1.749 5.999 -3.529 1.00 0.00 N ATOM 354 CA PRO A 27 -1.726 7.442 -3.213 1.00 0.00 C ATOM 355 C PRO A 27 -2.258 7.669 -1.798 1.00 0.00 C ATOM 356 O PRO A 27 -2.461 6.734 -1.048 1.00 0.00 O ATOM 357 CB PRO A 27 -2.669 8.045 -4.249 1.00 0.00 C ATOM 358 CG PRO A 27 -3.600 6.936 -4.640 1.00 0.00 C ATOM 359 CD PRO A 27 -2.940 5.622 -4.292 1.00 0.00 C ATOM 0 HA PRO A 27 -0.729 7.882 -3.246 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.218 8.890 -3.834 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -2.117 8.416 -5.112 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.550 7.035 -4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -3.818 6.981 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.604 4.988 -3.704 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -2.676 5.061 -5.189 1.00 0.00 H new ATOM 367 N THR A 28 -2.497 8.894 -1.426 1.00 0.00 N ATOM 368 CA THR A 28 -3.027 9.156 -0.058 1.00 0.00 C ATOM 369 C THR A 28 -4.549 9.103 -0.074 1.00 0.00 C ATOM 370 O THR A 28 -5.228 9.925 0.509 1.00 0.00 O ATOM 371 CB THR A 28 -2.527 10.552 0.317 1.00 0.00 C ATOM 372 OG1 THR A 28 -2.747 10.776 1.703 1.00 0.00 O ATOM 373 CG2 THR A 28 -3.284 11.601 -0.498 1.00 0.00 C ATOM 0 H THR A 28 -2.350 9.721 -2.005 1.00 0.00 H new ATOM 0 HA THR A 28 -2.692 8.413 0.665 1.00 0.00 H new ATOM 0 HB THR A 28 -1.461 10.627 0.102 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.681 10.575 1.923 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.928 12.596 -0.231 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.114 11.428 -1.561 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.350 11.528 -0.284 1.00 0.00 H new ATOM 381 N GLY A 29 -5.072 8.111 -0.718 1.00 0.00 N ATOM 382 CA GLY A 29 -6.543 7.929 -0.780 1.00 0.00 C ATOM 383 C GLY A 29 -6.823 6.442 -0.591 1.00 0.00 C ATOM 384 O GLY A 29 -7.873 5.941 -0.940 1.00 0.00 O ATOM 0 H GLY A 29 -4.534 7.402 -1.216 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.036 8.515 -0.004 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.933 8.275 -1.737 1.00 0.00 H new ATOM 388 N CYS A 30 -5.868 5.733 -0.046 1.00 0.00 N ATOM 389 CA CYS A 30 -6.046 4.269 0.162 1.00 0.00 C ATOM 390 C CYS A 30 -6.493 3.991 1.597 1.00 0.00 C ATOM 391 O CYS A 30 -5.908 3.192 2.302 1.00 0.00 O ATOM 392 CB CYS A 30 -4.662 3.688 -0.101 1.00 0.00 C ATOM 393 SG CYS A 30 -4.812 2.008 -0.756 1.00 0.00 S ATOM 0 H CYS A 30 -4.971 6.108 0.264 1.00 0.00 H new ATOM 0 HA CYS A 30 -6.807 3.835 -0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -4.123 4.317 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -4.081 3.677 0.821 1.00 0.00 H new ATOM 398 N ASN A 31 -7.530 4.648 2.026 1.00 0.00 N ATOM 399 CA ASN A 31 -8.032 4.436 3.415 1.00 0.00 C ATOM 400 C ASN A 31 -9.152 3.390 3.425 1.00 0.00 C ATOM 401 O ASN A 31 -9.659 3.021 4.467 1.00 0.00 O ATOM 402 CB ASN A 31 -8.573 5.799 3.852 1.00 0.00 C ATOM 403 CG ASN A 31 -8.268 6.018 5.334 1.00 0.00 C ATOM 404 OD1 ASN A 31 -7.539 5.255 5.935 1.00 0.00 O ATOM 405 ND2 ASN A 31 -8.798 7.037 5.953 1.00 0.00 N ATOM 0 H ASN A 31 -8.056 5.326 1.475 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.251 4.070 4.082 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -8.119 6.590 3.256 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.648 5.847 3.680 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -8.600 7.193 6.941 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -9.410 7.678 5.448 1.00 0.00 H new ATOM 412 N SER A 32 -9.545 2.911 2.275 1.00 0.00 N ATOM 413 CA SER A 32 -10.636 1.892 2.226 1.00 0.00 C ATOM 414 C SER A 32 -10.046 0.485 2.096 1.00 0.00 C ATOM 415 O SER A 32 -8.926 0.232 2.496 1.00 0.00 O ATOM 416 CB SER A 32 -11.456 2.246 0.987 1.00 0.00 C ATOM 417 OG SER A 32 -11.574 3.659 0.893 1.00 0.00 O ATOM 0 H SER A 32 -9.160 3.180 1.370 1.00 0.00 H new ATOM 0 HA SER A 32 -11.243 1.897 3.131 1.00 0.00 H new ATOM 0 HB2 SER A 32 -10.976 1.849 0.093 1.00 0.00 H new ATOM 0 HB3 SER A 32 -12.444 1.790 1.048 1.00 0.00 H new ATOM 0 HG SER A 32 -12.098 3.891 0.098 1.00 0.00 H new ATOM 423 N ASP A 33 -10.791 -0.434 1.541 1.00 0.00 N ATOM 424 CA ASP A 33 -10.270 -1.823 1.391 1.00 0.00 C ATOM 425 C ASP A 33 -10.649 -2.393 0.022 1.00 0.00 C ATOM 426 O ASP A 33 -10.403 -3.547 -0.270 1.00 0.00 O ATOM 427 CB ASP A 33 -10.941 -2.621 2.508 1.00 0.00 C ATOM 428 CG ASP A 33 -10.125 -3.882 2.797 1.00 0.00 C ATOM 429 OD1 ASP A 33 -10.000 -4.702 1.902 1.00 0.00 O ATOM 430 OD2 ASP A 33 -9.638 -4.007 3.909 1.00 0.00 O ATOM 0 H ASP A 33 -11.735 -0.283 1.186 1.00 0.00 H new ATOM 0 HA ASP A 33 -9.183 -1.862 1.457 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.019 -2.011 3.408 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -11.956 -2.891 2.217 1.00 0.00 H new ATOM 435 N ASP A 34 -11.236 -1.594 -0.822 1.00 0.00 N ATOM 436 CA ASP A 34 -11.620 -2.095 -2.175 1.00 0.00 C ATOM 437 C ASP A 34 -11.174 -1.107 -3.241 1.00 0.00 C ATOM 438 O ASP A 34 -11.831 -0.885 -4.238 1.00 0.00 O ATOM 439 CB ASP A 34 -13.142 -2.235 -2.154 1.00 0.00 C ATOM 440 CG ASP A 34 -13.767 -0.942 -1.625 1.00 0.00 C ATOM 441 OD1 ASP A 34 -13.780 0.031 -2.362 1.00 0.00 O ATOM 442 OD2 ASP A 34 -14.223 -0.947 -0.494 1.00 0.00 O ATOM 0 H ASP A 34 -11.467 -0.618 -0.637 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.145 -3.048 -2.408 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.512 -2.446 -3.157 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.432 -3.076 -1.524 1.00 0.00 H new ATOM 447 N LYS A 35 -10.034 -0.547 -3.028 1.00 0.00 N ATOM 448 CA LYS A 35 -9.452 0.414 -3.996 1.00 0.00 C ATOM 449 C LYS A 35 -7.968 0.496 -3.704 1.00 0.00 C ATOM 450 O LYS A 35 -7.344 1.536 -3.779 1.00 0.00 O ATOM 451 CB LYS A 35 -10.154 1.749 -3.742 1.00 0.00 C ATOM 452 CG LYS A 35 -10.832 2.219 -5.029 1.00 0.00 C ATOM 453 CD LYS A 35 -11.599 3.515 -4.762 1.00 0.00 C ATOM 454 CE LYS A 35 -10.771 4.707 -5.247 1.00 0.00 C ATOM 455 NZ LYS A 35 -11.645 5.895 -5.035 1.00 0.00 N ATOM 0 H LYS A 35 -9.460 -0.716 -2.202 1.00 0.00 H new ATOM 0 HA LYS A 35 -9.584 0.126 -5.039 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -10.893 1.639 -2.948 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -9.433 2.493 -3.405 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -10.086 2.380 -5.807 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -11.513 1.450 -5.395 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -12.560 3.493 -5.275 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -11.808 3.613 -3.697 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -9.841 4.796 -4.686 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -10.500 4.598 -6.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -11.146 6.753 -5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -12.520 5.785 -5.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -11.881 5.977 -4.025 1.00 0.00 H new ATOM 469 N CYS A 36 -7.421 -0.620 -3.339 1.00 0.00 N ATOM 470 CA CYS A 36 -5.977 -0.680 -2.986 1.00 0.00 C ATOM 471 C CYS A 36 -5.172 -1.419 -4.058 1.00 0.00 C ATOM 472 O CYS A 36 -5.107 -2.632 -4.058 1.00 0.00 O ATOM 473 CB CYS A 36 -5.951 -1.457 -1.673 1.00 0.00 C ATOM 474 SG CYS A 36 -4.269 -1.478 -1.012 1.00 0.00 S ATOM 0 H CYS A 36 -7.917 -1.509 -3.268 1.00 0.00 H new ATOM 0 HA CYS A 36 -5.531 0.312 -2.906 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.629 -0.998 -0.954 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -6.301 -2.476 -1.835 1.00 0.00 H new ATOM 479 N PRO A 37 -4.568 -0.654 -4.927 1.00 0.00 N ATOM 480 CA PRO A 37 -3.734 -1.233 -6.000 1.00 0.00 C ATOM 481 C PRO A 37 -2.326 -1.508 -5.461 1.00 0.00 C ATOM 482 O PRO A 37 -1.335 -1.154 -6.069 1.00 0.00 O ATOM 483 CB PRO A 37 -3.704 -0.133 -7.054 1.00 0.00 C ATOM 484 CG PRO A 37 -3.944 1.147 -6.307 1.00 0.00 C ATOM 485 CD PRO A 37 -4.610 0.808 -4.993 1.00 0.00 C ATOM 0 HA PRO A 37 -4.112 -2.178 -6.391 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.745 -0.111 -7.571 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -4.471 -0.295 -7.812 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.003 1.668 -6.133 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.575 1.816 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.082 1.259 -4.153 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -5.635 1.177 -4.961 1.00 0.00 H new ATOM 493 N CYS A 38 -2.236 -2.121 -4.313 1.00 0.00 N ATOM 494 CA CYS A 38 -0.908 -2.409 -3.711 1.00 0.00 C ATOM 495 C CYS A 38 -0.232 -3.567 -4.437 1.00 0.00 C ATOM 496 O CYS A 38 -0.600 -3.934 -5.535 1.00 0.00 O ATOM 497 CB CYS A 38 -1.236 -2.799 -2.274 1.00 0.00 C ATOM 498 SG CYS A 38 0.109 -2.312 -1.167 1.00 0.00 S ATOM 0 H CYS A 38 -3.035 -2.437 -3.763 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.223 -1.563 -3.774 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.164 -2.319 -1.963 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.397 -3.875 -2.210 1.00 0.00 H new ATOM 503 N GLY A 39 0.758 -4.141 -3.823 1.00 0.00 N ATOM 504 CA GLY A 39 1.475 -5.281 -4.460 1.00 0.00 C ATOM 505 C GLY A 39 0.513 -6.457 -4.633 1.00 0.00 C ATOM 506 O GLY A 39 0.303 -6.945 -5.726 1.00 0.00 O ATOM 0 H GLY A 39 1.106 -3.871 -2.903 1.00 0.00 H new ATOM 0 HA2 GLY A 39 1.874 -4.978 -5.428 1.00 0.00 H new ATOM 0 HA3 GLY A 39 2.324 -5.580 -3.845 1.00 0.00 H new ATOM 510 N ASN A 40 -0.077 -6.916 -3.562 1.00 0.00 N ATOM 511 CA ASN A 40 -1.028 -8.060 -3.665 1.00 0.00 C ATOM 512 C ASN A 40 -2.454 -7.543 -3.872 1.00 0.00 C ATOM 513 O ASN A 40 -3.105 -8.011 -4.792 1.00 0.00 O ATOM 514 CB ASN A 40 -0.911 -8.791 -2.326 1.00 0.00 C ATOM 515 CG ASN A 40 -1.764 -10.061 -2.359 1.00 0.00 C ATOM 516 OD1 ASN A 40 -2.759 -10.122 -3.053 1.00 0.00 O ATOM 517 ND2 ASN A 40 -1.413 -11.087 -1.631 1.00 0.00 N ATOM 518 OXT ASN A 40 -2.871 -6.689 -3.107 1.00 0.00 O ATOM 0 H ASN A 40 0.059 -6.548 -2.620 1.00 0.00 H new ATOM 0 HA ASN A 40 -0.802 -8.713 -4.508 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.130 -9.045 -2.129 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -1.240 -8.141 -1.515 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -1.974 -11.939 -1.646 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.578 -11.037 -1.048 1.00 0.00 H new TER 525 ASN A 40 HETATM 526 CU CU1 A 54 0.694 0.596 0.836 1.00 0.00 CU HETATM 527 CU CU1 A 55 -3.963 -1.297 1.196 1.00 0.00 CU HETATM 528 CU CU1 A 56 1.464 -2.613 0.970 1.00 0.00 CU HETATM 529 CU CU1 A 57 0.043 0.062 -1.565 1.00 0.00 CU HETATM 530 CU CU1 A 58 -5.528 0.623 0.864 1.00 0.00 CU HETATM 531 CU CU1 A 59 -3.240 0.456 -1.510 1.00 0.00 CU HETATM 532 CU CU1 A 60 -0.736 -1.077 0.516 1.00 0.00 CU