USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 174 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 13 LYS NZ :NH3+ -116:sc= -2.68! (180deg=-3.52!) USER MOD Set 1.2: A 14 ASN : amide:sc= -0.192 K(o=-2.9,f=-8.8!) USER MOD Set 2.1: A 8 MET CE :methyl 168:sc= 0 (180deg=-0.107) USER MOD Set 2.2: A 11 LYS NZ :NH3+ -173:sc= 0 (180deg=0) USER MOD Set 2.3: A 16 ASN : amide:sc= -5.34! C(o=-5.3!,f=-2.2!) USER MOD Single : A 1 VAL N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.0161 K(o=-0.016,f=-0.54) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -12.7! C(o=-13!,f=-14!) USER MOD Single : A 27 ASN : amide:sc= -4.46! C(o=-4.5!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.532 7.751 0.615 1.00 0.00 N ATOM 2 CA VAL A 1 11.634 7.634 -0.307 1.00 0.00 C ATOM 3 C VAL A 1 12.121 6.209 -0.284 1.00 0.00 C ATOM 4 O VAL A 1 12.366 5.699 -1.374 1.00 0.00 O ATOM 5 CB VAL A 1 12.858 8.557 -0.051 1.00 0.00 C ATOM 6 CG1 VAL A 1 13.600 8.355 1.314 1.00 0.00 C ATOM 7 CG2 VAL A 1 13.845 8.349 -1.182 1.00 0.00 C ATOM 0 H1 VAL A 1 10.181 8.730 0.614 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.767 7.108 0.325 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.852 7.499 1.572 1.00 0.00 H new ATOM 0 HA VAL A 1 11.228 7.952 -1.267 1.00 0.00 H new ATOM 0 HB VAL A 1 12.460 9.571 -0.004 1.00 0.00 H new ATOM 0 HG11 VAL A 1 14.435 9.052 1.381 1.00 0.00 H new ATOM 0 HG12 VAL A 1 12.907 8.538 2.135 1.00 0.00 H new ATOM 0 HG13 VAL A 1 13.975 7.333 1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 1 14.716 8.986 -1.027 1.00 0.00 H new ATOM 0 HG22 VAL A 1 14.159 7.305 -1.204 1.00 0.00 H new ATOM 0 HG23 VAL A 1 13.372 8.606 -2.130 1.00 0.00 H new ATOM 18 N GLY A 2 12.340 5.527 0.919 1.00 0.00 N ATOM 19 CA GLY A 2 12.772 4.099 0.835 1.00 0.00 C ATOM 20 C GLY A 2 11.495 3.233 1.028 1.00 0.00 C ATOM 21 O GLY A 2 11.419 2.504 2.026 1.00 0.00 O ATOM 0 H GLY A 2 12.232 5.913 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 2 13.238 3.892 -0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 2 13.512 3.873 1.602 1.00 0.00 H new ATOM 25 N CYS A 3 10.539 3.259 0.081 1.00 0.00 N ATOM 26 CA CYS A 3 9.245 2.656 0.380 1.00 0.00 C ATOM 27 C CYS A 3 9.265 1.138 0.119 1.00 0.00 C ATOM 28 O CYS A 3 10.291 0.663 -0.357 1.00 0.00 O ATOM 29 CB CYS A 3 8.129 3.333 -0.509 1.00 0.00 C ATOM 30 SG CYS A 3 6.434 3.195 0.096 1.00 0.00 S ATOM 0 H CYS A 3 10.635 3.670 -0.848 1.00 0.00 H new ATOM 0 HA CYS A 3 9.027 2.817 1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 3 8.370 4.391 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.173 2.895 -1.506 1.00 0.00 H new ATOM 35 N GLU A 4 8.147 0.452 0.461 1.00 0.00 N ATOM 36 CA GLU A 4 7.935 -0.934 0.026 1.00 0.00 C ATOM 37 C GLU A 4 7.065 -1.614 1.031 1.00 0.00 C ATOM 38 O GLU A 4 6.074 -2.262 0.736 1.00 0.00 O ATOM 39 CB GLU A 4 9.257 -1.813 -0.162 1.00 0.00 C ATOM 40 CG GLU A 4 10.161 -1.356 -1.390 1.00 0.00 C ATOM 41 CD GLU A 4 11.398 -2.218 -1.337 1.00 0.00 C ATOM 42 OE1 GLU A 4 11.307 -3.458 -1.334 1.00 0.00 O ATOM 43 OE2 GLU A 4 12.534 -1.618 -1.291 1.00 0.00 O ATOM 0 H GLU A 4 7.392 0.837 1.029 1.00 0.00 H new ATOM 0 HA GLU A 4 7.483 -0.863 -0.964 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.849 -1.763 0.752 1.00 0.00 H new ATOM 0 HB3 GLU A 4 8.972 -2.856 -0.300 1.00 0.00 H new ATOM 0 HG2 GLU A 4 9.633 -1.489 -2.334 1.00 0.00 H new ATOM 0 HG3 GLU A 4 10.418 -0.299 -1.314 1.00 0.00 H new ATOM 50 N GLU A 5 7.462 -1.483 2.318 1.00 0.00 N ATOM 51 CA GLU A 5 6.677 -2.119 3.371 1.00 0.00 C ATOM 52 C GLU A 5 5.328 -1.449 3.532 1.00 0.00 C ATOM 53 O GLU A 5 4.283 -2.097 3.615 1.00 0.00 O ATOM 54 CB GLU A 5 7.448 -2.228 4.738 1.00 0.00 C ATOM 55 CG GLU A 5 8.495 -3.375 4.683 1.00 0.00 C ATOM 56 CD GLU A 5 9.279 -3.463 5.995 1.00 0.00 C ATOM 57 OE1 GLU A 5 10.160 -2.636 6.150 1.00 0.00 O ATOM 58 OE2 GLU A 5 8.953 -4.374 6.805 1.00 0.00 O ATOM 0 H GLU A 5 8.283 -0.966 2.631 1.00 0.00 H new ATOM 0 HA GLU A 5 6.503 -3.146 3.049 1.00 0.00 H new ATOM 0 HB2 GLU A 5 7.946 -1.284 4.958 1.00 0.00 H new ATOM 0 HB3 GLU A 5 6.741 -2.411 5.547 1.00 0.00 H new ATOM 0 HG2 GLU A 5 7.992 -4.323 4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 5 9.183 -3.206 3.854 1.00 0.00 H new ATOM 65 N CYS A 6 5.314 -0.091 3.702 1.00 0.00 N ATOM 66 CA CYS A 6 4.059 0.600 3.991 1.00 0.00 C ATOM 67 C CYS A 6 2.775 0.167 3.261 1.00 0.00 C ATOM 68 O CYS A 6 1.800 -0.090 3.970 1.00 0.00 O ATOM 69 CB CYS A 6 4.190 2.091 3.866 1.00 0.00 C ATOM 70 SG CYS A 6 2.579 2.991 4.150 1.00 0.00 S ATOM 0 H CYS A 6 6.136 0.510 3.643 1.00 0.00 H new ATOM 0 HA CYS A 6 3.907 0.275 5.020 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.930 2.447 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.566 2.335 2.872 1.00 0.00 H new ATOM 75 N PRO A 7 2.670 0.097 1.886 1.00 0.00 N ATOM 76 CA PRO A 7 1.419 -0.227 1.243 1.00 0.00 C ATOM 77 C PRO A 7 1.063 -1.660 1.418 1.00 0.00 C ATOM 78 O PRO A 7 -0.126 -1.952 1.382 1.00 0.00 O ATOM 79 CB PRO A 7 1.701 0.207 -0.208 1.00 0.00 C ATOM 80 CG PRO A 7 3.208 -0.092 -0.337 1.00 0.00 C ATOM 81 CD PRO A 7 3.764 0.501 0.951 1.00 0.00 C ATOM 0 HA PRO A 7 0.540 0.269 1.654 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.109 -0.359 -0.927 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.478 1.261 -0.371 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.406 -1.161 -0.412 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.642 0.375 -1.221 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.730 0.079 1.226 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.893 1.582 0.896 1.00 0.00 H new ATOM 89 N MET A 8 2.068 -2.557 1.616 1.00 0.00 N ATOM 90 CA MET A 8 1.770 -3.953 1.802 1.00 0.00 C ATOM 91 C MET A 8 0.697 -4.201 2.824 1.00 0.00 C ATOM 92 O MET A 8 -0.267 -4.890 2.509 1.00 0.00 O ATOM 93 CB MET A 8 2.915 -4.889 2.261 1.00 0.00 C ATOM 94 CG MET A 8 2.662 -6.359 1.912 1.00 0.00 C ATOM 95 SD MET A 8 2.932 -6.652 0.102 1.00 0.00 S ATOM 96 CE MET A 8 2.099 -8.241 -0.147 1.00 0.00 C ATOM 0 H MET A 8 3.059 -2.319 1.646 1.00 0.00 H new ATOM 0 HA MET A 8 1.489 -4.195 0.777 1.00 0.00 H new ATOM 0 HB2 MET A 8 3.848 -4.567 1.798 1.00 0.00 H new ATOM 0 HB3 MET A 8 3.044 -4.794 3.339 1.00 0.00 H new ATOM 0 HG2 MET A 8 3.328 -6.997 2.493 1.00 0.00 H new ATOM 0 HG3 MET A 8 1.642 -6.633 2.183 1.00 0.00 H new ATOM 0 HE1 MET A 8 1.996 -8.435 -1.215 1.00 0.00 H new ATOM 0 HE2 MET A 8 2.687 -9.036 0.311 1.00 0.00 H new ATOM 0 HE3 MET A 8 1.111 -8.210 0.313 1.00 0.00 H new ATOM 106 N HIS A 9 0.882 -3.717 4.109 1.00 0.00 N ATOM 107 CA HIS A 9 0.007 -4.123 5.203 1.00 0.00 C ATOM 108 C HIS A 9 -1.441 -3.872 4.791 1.00 0.00 C ATOM 109 O HIS A 9 -2.285 -4.616 5.247 1.00 0.00 O ATOM 110 CB HIS A 9 0.298 -3.540 6.590 1.00 0.00 C ATOM 111 CG HIS A 9 -0.769 -2.636 7.119 1.00 0.00 C ATOM 112 ND1 HIS A 9 -0.885 -1.435 6.588 1.00 0.00 N ATOM 113 CD2 HIS A 9 -1.753 -2.834 8.028 1.00 0.00 C ATOM 114 CE1 HIS A 9 -1.851 -0.814 7.147 1.00 0.00 C ATOM 115 NE2 HIS A 9 -2.408 -1.558 7.979 1.00 0.00 N ATOM 0 H HIS A 9 1.619 -3.064 4.374 1.00 0.00 H new ATOM 0 HA HIS A 9 0.212 -5.183 5.351 1.00 0.00 H new ATOM 0 HB2 HIS A 9 0.442 -4.361 7.292 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.237 -2.988 6.548 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.981 -3.706 8.622 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.142 0.203 6.931 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -3.215 -1.296 8.545 1.00 0.00 H new ATOM 123 N CYS A 10 -1.877 -2.852 4.014 1.00 0.00 N ATOM 124 CA CYS A 10 -3.298 -2.666 3.797 1.00 0.00 C ATOM 125 C CYS A 10 -4.065 -3.990 3.621 1.00 0.00 C ATOM 126 O CYS A 10 -5.135 -4.137 4.198 1.00 0.00 O ATOM 127 CB CYS A 10 -3.530 -1.862 2.501 1.00 0.00 C ATOM 128 SG CYS A 10 -3.168 -0.159 2.815 1.00 0.00 S ATOM 0 H CYS A 10 -1.273 -2.175 3.548 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.664 -2.151 4.685 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.894 -2.242 1.702 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.562 -1.973 2.167 1.00 0.00 H new ATOM 133 N LYS A 11 -3.503 -4.904 2.800 1.00 0.00 N ATOM 134 CA LYS A 11 -4.218 -6.124 2.364 1.00 0.00 C ATOM 135 C LYS A 11 -4.901 -6.805 3.496 1.00 0.00 C ATOM 136 O LYS A 11 -4.398 -7.807 3.997 1.00 0.00 O ATOM 137 CB LYS A 11 -3.369 -7.092 1.476 1.00 0.00 C ATOM 138 CG LYS A 11 -2.912 -6.360 0.144 1.00 0.00 C ATOM 139 CD LYS A 11 -1.826 -7.069 -0.668 1.00 0.00 C ATOM 140 CE LYS A 11 -1.507 -6.436 -1.999 1.00 0.00 C ATOM 141 NZ LYS A 11 -0.949 -7.501 -2.885 1.00 0.00 N ATOM 0 H LYS A 11 -2.558 -4.820 2.426 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.001 -5.776 1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.494 -7.432 2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.954 -7.978 1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.786 -6.227 -0.493 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.553 -5.364 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.914 -7.105 -0.072 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.136 -8.100 -0.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.404 -6.002 -2.441 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.788 -5.626 -1.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.609 -7.073 -3.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.158 -7.975 -2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.691 -8.198 -3.100 1.00 0.00 H new ATOM 155 N GLY A 12 -6.128 -6.305 3.875 1.00 0.00 N ATOM 156 CA GLY A 12 -6.911 -6.843 5.001 1.00 0.00 C ATOM 157 C GLY A 12 -8.427 -6.761 4.655 1.00 0.00 C ATOM 158 O GLY A 12 -9.212 -6.207 5.418 1.00 0.00 O ATOM 0 H GLY A 12 -6.581 -5.524 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.626 -7.877 5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.702 -6.277 5.909 1.00 0.00 H new ATOM 162 N LYS A 13 -8.801 -7.261 3.449 1.00 0.00 N ATOM 163 CA LYS A 13 -10.166 -7.191 2.927 1.00 0.00 C ATOM 164 C LYS A 13 -10.105 -6.525 1.606 1.00 0.00 C ATOM 165 O LYS A 13 -10.584 -7.031 0.595 1.00 0.00 O ATOM 166 CB LYS A 13 -11.253 -6.461 3.792 1.00 0.00 C ATOM 167 CG LYS A 13 -11.146 -4.885 3.784 1.00 0.00 C ATOM 168 CD LYS A 13 -11.883 -4.145 2.639 1.00 0.00 C ATOM 169 CE LYS A 13 -11.515 -2.626 2.620 1.00 0.00 C ATOM 170 NZ LYS A 13 -12.225 -1.942 1.491 1.00 0.00 N ATOM 0 H LYS A 13 -8.149 -7.725 2.817 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.503 -8.228 2.908 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.240 -6.747 3.430 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.177 -6.813 4.821 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.531 -4.513 4.733 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.091 -4.615 3.740 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.622 -4.597 1.682 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.960 -4.260 2.762 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.792 -2.164 3.568 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.437 -2.506 2.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.527 -1.582 0.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.855 -2.619 1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.786 -1.149 1.863 1.00 0.00 H new ATOM 184 N ASN A 14 -9.518 -5.282 1.517 1.00 0.00 N ATOM 185 CA ASN A 14 -9.524 -4.658 0.193 1.00 0.00 C ATOM 186 C ASN A 14 -8.421 -3.672 0.273 1.00 0.00 C ATOM 187 O ASN A 14 -8.173 -3.163 1.384 1.00 0.00 O ATOM 188 CB ASN A 14 -10.784 -3.792 -0.031 1.00 0.00 C ATOM 189 CG ASN A 14 -10.607 -2.876 -1.233 1.00 0.00 C ATOM 190 OD1 ASN A 14 -10.464 -1.695 -1.024 1.00 0.00 O ATOM 191 ND2 ASN A 14 -10.551 -3.400 -2.456 1.00 0.00 N ATOM 0 H ASN A 14 -9.083 -4.756 2.275 1.00 0.00 H new ATOM 0 HA ASN A 14 -9.460 -5.421 -0.583 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -11.650 -4.436 -0.184 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -10.983 -3.196 0.859 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -10.382 -2.798 -3.262 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -10.677 -4.404 -2.587 1.00 0.00 H new ATOM 198 N ALA A 15 -7.741 -3.367 -0.929 1.00 0.00 N ATOM 199 CA ALA A 15 -6.708 -2.384 -1.106 1.00 0.00 C ATOM 200 C ALA A 15 -5.623 -3.126 -1.765 1.00 0.00 C ATOM 201 O ALA A 15 -5.806 -4.340 -1.930 1.00 0.00 O ATOM 202 CB ALA A 15 -6.190 -1.665 0.138 1.00 0.00 C ATOM 0 H ALA A 15 -7.955 -3.856 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 15 -7.123 -1.551 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.415 -0.954 -0.149 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -7.011 -1.133 0.619 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.774 -2.394 0.833 1.00 0.00 H new ATOM 208 N ASN A 16 -4.429 -2.486 -2.173 1.00 0.00 N ATOM 209 CA ASN A 16 -3.348 -3.220 -2.793 1.00 0.00 C ATOM 210 C ASN A 16 -2.292 -2.237 -3.299 1.00 0.00 C ATOM 211 O ASN A 16 -1.317 -2.068 -2.566 1.00 0.00 O ATOM 212 CB ASN A 16 -3.870 -4.233 -3.912 1.00 0.00 C ATOM 213 CG ASN A 16 -2.758 -5.018 -4.658 1.00 0.00 C ATOM 214 OD1 ASN A 16 -3.076 -5.927 -5.428 1.00 0.00 O ATOM 215 ND2 ASN A 16 -1.363 -4.753 -4.504 1.00 0.00 N ATOM 0 H ASN A 16 -4.251 -1.488 -2.062 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.874 -3.858 -2.048 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -4.548 -4.948 -3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -4.452 -3.673 -4.644 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.679 -5.306 -5.020 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -1.051 -4.011 -3.878 1.00 0.00 H new ATOM 222 N PRO A 17 -2.266 -1.719 -4.622 1.00 0.00 N ATOM 223 CA PRO A 17 -1.050 -1.679 -5.375 1.00 0.00 C ATOM 224 C PRO A 17 0.132 -0.889 -4.821 1.00 0.00 C ATOM 225 O PRO A 17 0.757 -1.323 -3.848 1.00 0.00 O ATOM 226 CB PRO A 17 -1.532 -1.111 -6.728 1.00 0.00 C ATOM 227 CG PRO A 17 -2.848 -1.811 -6.877 1.00 0.00 C ATOM 228 CD PRO A 17 -3.434 -1.483 -5.480 1.00 0.00 C ATOM 0 HA PRO A 17 -0.601 -2.672 -5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -1.642 -0.027 -6.705 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.846 -1.345 -7.542 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.450 -1.413 -7.694 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.742 -2.882 -7.052 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.793 -0.456 -5.414 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.272 -2.130 -5.222 1.00 0.00 H new ATOM 236 N THR A 18 0.576 0.282 -5.544 1.00 0.00 N ATOM 237 CA THR A 18 1.873 0.891 -5.376 1.00 0.00 C ATOM 238 C THR A 18 1.947 1.691 -4.127 1.00 0.00 C ATOM 239 O THR A 18 1.126 1.531 -3.214 1.00 0.00 O ATOM 240 CB THR A 18 2.132 1.770 -6.639 1.00 0.00 C ATOM 241 OG1 THR A 18 2.057 0.961 -7.819 1.00 0.00 O ATOM 242 CG2 THR A 18 3.539 2.405 -6.574 1.00 0.00 C ATOM 0 H THR A 18 -0.008 0.760 -6.230 1.00 0.00 H new ATOM 0 HA THR A 18 2.643 0.125 -5.280 1.00 0.00 H new ATOM 0 HB THR A 18 1.375 2.554 -6.669 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.219 1.518 -8.609 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.704 3.015 -7.462 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.615 3.031 -5.685 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.292 1.618 -6.529 1.00 0.00 H new ATOM 250 N CYS A 19 2.969 2.612 -4.000 1.00 0.00 N ATOM 251 CA CYS A 19 3.187 3.260 -2.789 1.00 0.00 C ATOM 252 C CYS A 19 2.721 4.649 -2.884 1.00 0.00 C ATOM 253 O CYS A 19 2.175 5.179 -1.911 1.00 0.00 O ATOM 254 CB CYS A 19 4.710 3.299 -2.573 1.00 0.00 C ATOM 255 SG CYS A 19 5.045 4.206 -1.059 1.00 0.00 S ATOM 0 H CYS A 19 3.610 2.873 -4.750 1.00 0.00 H new ATOM 0 HA CYS A 19 2.664 2.747 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.109 2.287 -2.505 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.201 3.779 -3.419 1.00 0.00 H new ATOM 260 N ASP A 20 2.866 5.346 -4.051 1.00 0.00 N ATOM 261 CA ASP A 20 2.529 6.714 -4.049 1.00 0.00 C ATOM 262 C ASP A 20 3.618 7.612 -3.477 1.00 0.00 C ATOM 263 O ASP A 20 3.280 8.346 -2.553 1.00 0.00 O ATOM 264 CB ASP A 20 1.158 6.959 -3.354 1.00 0.00 C ATOM 265 CG ASP A 20 1.208 6.956 -1.837 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.201 6.470 -1.256 1.00 0.00 O ATOM 267 OD2 ASP A 20 0.167 7.421 -1.245 1.00 0.00 O ATOM 0 H ASP A 20 3.200 4.966 -4.937 1.00 0.00 H new ATOM 0 HA ASP A 20 2.435 7.000 -5.097 1.00 0.00 H new ATOM 0 HB2 ASP A 20 0.762 7.918 -3.689 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.457 6.192 -3.683 1.00 0.00 H new ATOM 272 N ASP A 21 4.840 7.534 -4.021 1.00 0.00 N ATOM 273 CA ASP A 21 5.876 8.411 -3.564 1.00 0.00 C ATOM 274 C ASP A 21 6.235 8.338 -2.112 1.00 0.00 C ATOM 275 O ASP A 21 6.140 7.208 -1.662 1.00 0.00 O ATOM 276 CB ASP A 21 5.447 9.847 -4.013 1.00 0.00 C ATOM 277 CG ASP A 21 6.599 10.830 -4.157 1.00 0.00 C ATOM 278 OD1 ASP A 21 7.458 10.651 -5.028 1.00 0.00 O ATOM 279 OD2 ASP A 21 6.515 11.807 -3.398 1.00 0.00 O ATOM 0 H ASP A 21 5.112 6.884 -4.758 1.00 0.00 H new ATOM 0 HA ASP A 21 6.816 8.093 -4.015 1.00 0.00 H new ATOM 0 HB2 ASP A 21 4.925 9.775 -4.967 1.00 0.00 H new ATOM 0 HB3 ASP A 21 4.735 10.244 -3.289 1.00 0.00 H new ATOM 284 N GLY A 22 6.628 9.432 -1.356 1.00 0.00 N ATOM 285 CA GLY A 22 6.962 9.272 0.084 1.00 0.00 C ATOM 286 C GLY A 22 5.752 8.718 0.762 1.00 0.00 C ATOM 287 O GLY A 22 5.835 7.606 1.274 1.00 0.00 O ATOM 0 H GLY A 22 6.713 10.383 -1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 22 7.813 8.602 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.243 10.230 0.522 1.00 0.00 H new ATOM 291 N VAL A 23 4.648 9.533 0.785 1.00 0.00 N ATOM 292 CA VAL A 23 3.446 9.118 1.500 1.00 0.00 C ATOM 293 C VAL A 23 2.961 7.708 1.097 1.00 0.00 C ATOM 294 O VAL A 23 3.395 7.091 0.129 1.00 0.00 O ATOM 295 CB VAL A 23 2.239 10.089 1.469 1.00 0.00 C ATOM 296 CG1 VAL A 23 1.768 10.457 0.019 1.00 0.00 C ATOM 297 CG2 VAL A 23 1.017 9.536 2.237 1.00 0.00 C ATOM 0 H VAL A 23 4.588 10.443 0.328 1.00 0.00 H new ATOM 0 HA VAL A 23 3.805 9.120 2.529 1.00 0.00 H new ATOM 0 HB VAL A 23 2.613 10.988 1.958 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.920 11.140 0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.586 10.937 -0.518 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.470 9.550 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.199 10.254 2.185 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.702 8.594 1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.287 9.369 3.280 1.00 0.00 H new ATOM 307 N CYS A 24 2.023 7.055 1.847 1.00 0.00 N ATOM 308 CA CYS A 24 1.536 5.750 1.449 1.00 0.00 C ATOM 309 C CYS A 24 0.307 5.388 2.207 1.00 0.00 C ATOM 310 O CYS A 24 0.054 6.004 3.223 1.00 0.00 O ATOM 311 CB CYS A 24 2.691 4.715 1.663 1.00 0.00 C ATOM 312 SG CYS A 24 3.023 4.872 3.485 1.00 0.00 S ATOM 0 H CYS A 24 1.613 7.422 2.706 1.00 0.00 H new ATOM 0 HA CYS A 24 1.252 5.754 0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.388 3.704 1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.571 4.957 1.066 1.00 0.00 H new ATOM 317 N ASN A 25 -0.454 4.340 1.792 1.00 0.00 N ATOM 318 CA ASN A 25 -1.531 3.755 2.627 1.00 0.00 C ATOM 319 C ASN A 25 -2.498 2.997 1.770 1.00 0.00 C ATOM 320 O ASN A 25 -2.060 2.428 0.783 1.00 0.00 O ATOM 321 CB ASN A 25 -2.236 4.862 3.447 1.00 0.00 C ATOM 322 CG ASN A 25 -1.353 5.619 4.432 1.00 0.00 C ATOM 323 OD1 ASN A 25 -0.245 5.211 4.747 1.00 0.00 O ATOM 324 ND2 ASN A 25 -1.843 6.738 5.015 1.00 0.00 N ATOM 0 H ASN A 25 -0.340 3.886 0.886 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.093 3.050 3.334 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.673 5.580 2.753 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -3.060 4.410 3.999 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.288 7.235 5.712 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -2.767 7.085 4.757 1.00 0.00 H new ATOM 331 N CYS A 26 -3.798 2.919 2.184 1.00 0.00 N ATOM 332 CA CYS A 26 -4.813 2.196 1.416 1.00 0.00 C ATOM 333 C CYS A 26 -5.477 3.259 0.577 1.00 0.00 C ATOM 334 O CYS A 26 -5.017 4.403 0.659 1.00 0.00 O ATOM 335 CB CYS A 26 -5.770 1.363 2.316 1.00 0.00 C ATOM 336 SG CYS A 26 -4.870 0.531 3.653 1.00 0.00 S ATOM 0 H CYS A 26 -4.148 3.350 3.040 1.00 0.00 H new ATOM 0 HA CYS A 26 -4.390 1.421 0.777 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.532 2.016 2.741 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.289 0.621 1.709 1.00 0.00 H new ATOM 341 N ASN A 27 -6.560 2.936 -0.229 1.00 0.00 N ATOM 342 CA ASN A 27 -7.244 4.029 -0.922 1.00 0.00 C ATOM 343 C ASN A 27 -7.861 3.497 -2.144 1.00 0.00 C ATOM 344 O ASN A 27 -9.019 3.786 -2.394 1.00 0.00 O ATOM 345 CB ASN A 27 -6.301 5.149 -1.320 1.00 0.00 C ATOM 346 CG ASN A 27 -5.294 4.699 -2.337 1.00 0.00 C ATOM 347 OD1 ASN A 27 -5.569 4.701 -3.527 1.00 0.00 O ATOM 348 ND2 ASN A 27 -4.067 4.291 -1.935 1.00 0.00 N ATOM 0 H ASN A 27 -6.930 1.999 -0.387 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.984 4.439 -0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.877 5.982 -1.723 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.783 5.519 -0.435 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.379 3.988 -2.624 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.831 4.287 -0.943 1.00 0.00 H new ATOM 355 N VAL A 28 -7.133 2.726 -3.016 1.00 0.00 N ATOM 356 CA VAL A 28 -7.758 2.231 -4.246 1.00 0.00 C ATOM 357 C VAL A 28 -7.894 3.364 -5.209 1.00 0.00 C ATOM 358 O VAL A 28 -7.130 4.331 -5.212 1.00 0.00 O ATOM 359 CB VAL A 28 -9.149 1.594 -3.986 1.00 0.00 C ATOM 360 CG1 VAL A 28 -8.992 0.175 -3.363 1.00 0.00 C ATOM 361 CG2 VAL A 28 -10.062 2.487 -3.101 1.00 0.00 C ATOM 362 OXT VAL A 28 -8.868 3.249 -6.142 1.00 0.00 O ATOM 0 H VAL A 28 -6.159 2.455 -2.882 1.00 0.00 H new ATOM 0 HA VAL A 28 -7.119 1.450 -4.658 1.00 0.00 H new ATOM 0 HB VAL A 28 -9.643 1.504 -4.953 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -9.977 -0.256 -3.187 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -8.433 -0.463 -4.048 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -8.455 0.250 -2.417 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.021 1.992 -2.952 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -9.585 2.651 -2.135 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -10.221 3.446 -3.594 1.00 0.00 H new TER 373 VAL A 28