USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 168 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 Single : A 1 CYS N :NH3+ -137:sc= 0.461 (180deg=0.0169) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 165:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.39) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -67:sc= 0.387 USER MOD Single : A 24 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.825) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -6.150 -10.251 3.194 1.00 0.00 N ATOM 2 CA CYS A 1 -5.040 -9.398 3.595 1.00 0.00 C ATOM 3 C CYS A 1 -5.193 -8.060 2.893 1.00 0.00 C ATOM 4 O CYS A 1 -6.252 -7.826 2.332 1.00 0.00 O ATOM 5 CB CYS A 1 -3.713 -10.177 3.370 1.00 0.00 C ATOM 6 SG CYS A 1 -3.481 -10.629 1.620 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.520 -10.753 4.026 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.904 -9.667 2.778 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.820 -10.943 2.491 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.028 -9.151 4.656 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.873 -9.567 3.702 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -3.713 -11.079 3.981 1.00 0.00 H new ATOM 11 N LYS A 2 -4.181 -7.160 2.912 1.00 0.00 N ATOM 12 CA LYS A 2 -4.365 -5.791 2.412 1.00 0.00 C ATOM 13 C LYS A 2 -3.906 -5.802 0.972 1.00 0.00 C ATOM 14 O LYS A 2 -2.732 -6.035 0.746 1.00 0.00 O ATOM 15 CB LYS A 2 -3.492 -4.872 3.320 1.00 0.00 C ATOM 16 CG LYS A 2 -3.849 -3.362 3.266 1.00 0.00 C ATOM 17 CD LYS A 2 -3.553 -2.651 1.914 1.00 0.00 C ATOM 18 CE LYS A 2 -4.833 -2.285 1.113 1.00 0.00 C ATOM 19 NZ LYS A 2 -5.580 -1.144 1.696 1.00 0.00 N ATOM 0 H LYS A 2 -3.245 -7.360 3.264 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.392 -5.428 2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -3.583 -5.214 4.351 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -2.447 -4.993 3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.909 -3.249 3.491 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.299 -2.848 4.055 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.983 -1.742 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -2.924 -3.298 1.303 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.555 -2.043 0.087 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -5.488 -3.155 1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.422 -0.949 1.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.873 -1.380 2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.969 -0.302 1.714 1.00 0.00 H new ATOM 33 N ALA A 3 -4.764 -5.574 -0.051 1.00 0.00 N ATOM 34 CA ALA A 3 -4.469 -6.125 -1.371 1.00 0.00 C ATOM 35 C ALA A 3 -3.820 -5.090 -2.259 1.00 0.00 C ATOM 36 O ALA A 3 -4.287 -3.963 -2.327 1.00 0.00 O ATOM 37 CB ALA A 3 -5.746 -6.650 -2.076 1.00 0.00 C ATOM 0 H ALA A 3 -5.627 -5.035 0.016 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.784 -6.957 -1.211 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.482 -7.051 -3.055 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.198 -7.436 -1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -6.456 -5.832 -2.198 1.00 0.00 H new ATOM 43 N ALA A 4 -2.698 -5.477 -2.914 1.00 0.00 N ATOM 44 CA ALA A 4 -1.920 -4.538 -3.712 1.00 0.00 C ATOM 45 C ALA A 4 -2.804 -3.874 -4.740 1.00 0.00 C ATOM 46 O ALA A 4 -3.609 -4.568 -5.341 1.00 0.00 O ATOM 47 CB ALA A 4 -0.741 -5.229 -4.447 1.00 0.00 C ATOM 0 H ALA A 4 -2.326 -6.427 -2.897 1.00 0.00 H new ATOM 0 HA ALA A 4 -1.511 -3.800 -3.022 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.191 -4.489 -5.028 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -0.074 -5.685 -3.716 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.129 -5.999 -5.114 1.00 0.00 H new ATOM 53 N GLY A 5 -2.682 -2.535 -4.921 1.00 0.00 N ATOM 54 CA GLY A 5 -3.564 -1.800 -5.821 1.00 0.00 C ATOM 55 C GLY A 5 -4.530 -0.885 -5.100 1.00 0.00 C ATOM 56 O GLY A 5 -5.181 -0.133 -5.809 1.00 0.00 O ATOM 0 H GLY A 5 -1.983 -1.959 -4.453 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.959 -1.209 -6.508 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.129 -2.510 -6.424 1.00 0.00 H new ATOM 60 N LYS A 6 -4.667 -0.914 -3.747 1.00 0.00 N ATOM 61 CA LYS A 6 -5.724 -0.145 -3.076 1.00 0.00 C ATOM 62 C LYS A 6 -5.155 1.019 -2.281 1.00 0.00 C ATOM 63 O LYS A 6 -3.961 1.002 -2.027 1.00 0.00 O ATOM 64 CB LYS A 6 -6.542 -1.102 -2.149 1.00 0.00 C ATOM 65 CG LYS A 6 -7.867 -1.644 -2.768 1.00 0.00 C ATOM 66 CD LYS A 6 -7.760 -3.058 -3.408 1.00 0.00 C ATOM 67 CE LYS A 6 -6.794 -3.143 -4.619 1.00 0.00 C ATOM 68 NZ LYS A 6 -6.942 -4.413 -5.365 1.00 0.00 N ATOM 0 H LYS A 6 -4.068 -1.452 -3.121 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.381 0.281 -3.835 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -5.911 -1.949 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.779 -0.574 -1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.630 -1.670 -1.990 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.210 -0.942 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.430 -3.764 -2.646 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.753 -3.375 -3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.982 -2.305 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.766 -3.047 -4.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.277 -4.425 -6.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.738 -5.213 -4.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.915 -4.494 -5.722 1.00 0.00 H new ATOM 82 N PRO A 7 -5.950 2.064 -1.898 1.00 0.00 N ATOM 83 CA PRO A 7 -5.375 3.268 -1.305 1.00 0.00 C ATOM 84 C PRO A 7 -4.657 3.079 0.016 1.00 0.00 C ATOM 85 O PRO A 7 -5.316 2.762 0.993 1.00 0.00 O ATOM 86 CB PRO A 7 -6.628 4.174 -1.163 1.00 0.00 C ATOM 87 CG PRO A 7 -7.802 3.173 -1.145 1.00 0.00 C ATOM 88 CD PRO A 7 -7.379 2.115 -2.188 1.00 0.00 C ATOM 0 HA PRO A 7 -4.572 3.672 -1.921 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.593 4.766 -0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.712 4.875 -1.994 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.940 2.732 -0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.743 3.651 -1.415 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.873 1.155 -2.038 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.590 2.425 -3.211 1.00 0.00 H new ATOM 96 N CYS A 8 -3.313 3.270 0.049 1.00 0.00 N ATOM 97 CA CYS A 8 -2.523 3.162 1.281 1.00 0.00 C ATOM 98 C CYS A 8 -1.521 4.282 1.440 1.00 0.00 C ATOM 99 O CYS A 8 -1.113 4.815 0.419 1.00 0.00 O ATOM 100 CB CYS A 8 -1.795 1.825 1.476 1.00 0.00 C ATOM 101 SG CYS A 8 -0.635 1.648 0.101 1.00 0.00 S ATOM 0 H CYS A 8 -2.760 3.501 -0.776 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.287 3.234 2.055 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.268 1.809 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.505 0.998 1.490 1.00 0.00 H new ATOM 106 N SER A 9 -1.129 4.647 2.687 1.00 0.00 N ATOM 107 CA SER A 9 -0.153 5.720 2.881 1.00 0.00 C ATOM 108 C SER A 9 1.026 5.141 3.641 1.00 0.00 C ATOM 109 O SER A 9 0.828 4.718 4.770 1.00 0.00 O ATOM 110 CB SER A 9 -0.794 6.847 3.736 1.00 0.00 C ATOM 111 OG SER A 9 -1.862 7.488 3.024 1.00 0.00 O ATOM 0 H SER A 9 -1.471 4.219 3.547 1.00 0.00 H new ATOM 0 HA SER A 9 0.163 6.127 1.921 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.173 6.430 4.669 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.035 7.583 4.001 1.00 0.00 H new ATOM 0 HG SER A 9 -2.251 8.193 3.583 1.00 0.00 H new ATOM 117 N ARG A 10 2.253 5.114 3.050 1.00 0.00 N ATOM 118 CA ARG A 10 3.424 4.490 3.702 1.00 0.00 C ATOM 119 C ARG A 10 3.881 5.055 5.036 1.00 0.00 C ATOM 120 O ARG A 10 4.974 4.712 5.457 1.00 0.00 O ATOM 121 CB ARG A 10 4.553 4.061 2.690 1.00 0.00 C ATOM 122 CG ARG A 10 6.041 4.442 2.938 1.00 0.00 C ATOM 123 CD ARG A 10 6.849 4.176 1.630 1.00 0.00 C ATOM 124 NE ARG A 10 8.289 4.405 1.743 1.00 0.00 N ATOM 125 CZ ARG A 10 9.108 4.351 0.710 1.00 0.00 C ATOM 126 NH1 ARG A 10 8.708 4.061 -0.509 1.00 0.00 N ATOM 127 NH2 ARG A 10 10.383 4.600 0.902 1.00 0.00 N ATOM 0 H ARG A 10 2.449 5.515 2.133 1.00 0.00 H new ATOM 0 HA ARG A 10 3.018 3.549 4.072 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.511 2.975 2.608 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.278 4.465 1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.120 5.491 3.225 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.449 3.855 3.761 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.682 3.144 1.320 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.454 4.814 0.839 1.00 0.00 H new ATOM 0 HE ARG A 10 8.678 4.616 2.662 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.723 3.865 -0.690 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.382 4.032 -1.274 1.00 0.00 H new ATOM 0 HH21 ARG A 10 10.723 4.830 1.836 1.00 0.00 H new ATOM 0 HH22 ARG A 10 11.034 4.564 0.117 1.00 0.00 H new ATOM 141 N ILE A 11 3.073 5.850 5.780 1.00 0.00 N ATOM 142 CA ILE A 11 3.380 6.116 7.185 1.00 0.00 C ATOM 143 C ILE A 11 2.660 5.036 7.974 1.00 0.00 C ATOM 144 O ILE A 11 3.275 4.472 8.865 1.00 0.00 O ATOM 145 CB ILE A 11 2.891 7.516 7.681 1.00 0.00 C ATOM 146 CG1 ILE A 11 3.346 8.652 6.713 1.00 0.00 C ATOM 147 CG2 ILE A 11 3.398 7.775 9.131 1.00 0.00 C ATOM 148 CD1 ILE A 11 2.889 10.068 7.161 1.00 0.00 C ATOM 0 H ILE A 11 2.228 6.302 5.432 1.00 0.00 H new ATOM 0 HA ILE A 11 4.462 6.113 7.320 1.00 0.00 H new ATOM 0 HB ILE A 11 1.801 7.517 7.689 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.433 8.638 6.634 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.952 8.450 5.717 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.053 8.752 9.468 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.009 7.004 9.796 1.00 0.00 H new ATOM 0 HG23 ILE A 11 4.488 7.751 9.145 1.00 0.00 H new ATOM 0 HD11 ILE A 11 3.240 10.808 6.442 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.801 10.100 7.212 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.305 10.291 8.143 1.00 0.00 H new ATOM 160 N ALA A 12 1.372 4.732 7.669 1.00 0.00 N ATOM 161 CA ALA A 12 0.603 3.750 8.435 1.00 0.00 C ATOM 162 C ALA A 12 0.108 2.643 7.526 1.00 0.00 C ATOM 163 O ALA A 12 -1.094 2.561 7.323 1.00 0.00 O ATOM 164 CB ALA A 12 -0.578 4.534 9.064 1.00 0.00 C ATOM 0 H ALA A 12 0.857 5.158 6.899 1.00 0.00 H new ATOM 0 HA ALA A 12 1.207 3.271 9.205 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.194 3.854 9.652 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.189 5.322 9.710 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.182 4.978 8.273 1.00 0.00 H new ATOM 170 N TYR A 13 1.010 1.799 6.964 1.00 0.00 N ATOM 171 CA TYR A 13 0.597 0.759 6.013 1.00 0.00 C ATOM 172 C TYR A 13 1.147 -0.619 6.309 1.00 0.00 C ATOM 173 O TYR A 13 2.317 -0.688 6.651 1.00 0.00 O ATOM 174 CB TYR A 13 1.010 1.107 4.556 1.00 0.00 C ATOM 175 CG TYR A 13 2.358 0.464 4.173 1.00 0.00 C ATOM 176 CD1 TYR A 13 3.570 0.932 4.693 1.00 0.00 C ATOM 177 CD2 TYR A 13 2.381 -0.636 3.306 1.00 0.00 C ATOM 178 CE1 TYR A 13 4.781 0.346 4.317 1.00 0.00 C ATOM 179 CE2 TYR A 13 3.590 -1.214 2.915 1.00 0.00 C ATOM 180 CZ TYR A 13 4.796 -0.742 3.436 1.00 0.00 C ATOM 181 OH TYR A 13 5.993 -1.367 3.074 1.00 0.00 O ATOM 0 H TYR A 13 2.012 1.824 7.155 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.487 0.734 6.125 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.236 0.766 3.868 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.080 2.189 4.447 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.569 1.755 5.392 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.451 -1.042 2.935 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.710 0.734 4.708 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.592 -2.029 2.207 1.00 0.00 H new ATOM 0 HH TYR A 13 5.797 -2.233 2.658 1.00 0.00 H new ATOM 191 N ASN A 14 0.374 -1.722 6.155 1.00 0.00 N ATOM 192 CA ASN A 14 0.991 -3.008 5.811 1.00 0.00 C ATOM 193 C ASN A 14 0.433 -3.402 4.455 1.00 0.00 C ATOM 194 O ASN A 14 -0.784 -3.374 4.372 1.00 0.00 O ATOM 195 CB ASN A 14 0.740 -4.062 6.923 1.00 0.00 C ATOM 196 CG ASN A 14 -0.638 -4.673 6.849 1.00 0.00 C ATOM 197 OD1 ASN A 14 -1.561 -4.117 7.424 1.00 0.00 O ATOM 198 ND2 ASN A 14 -0.808 -5.816 6.145 1.00 0.00 N ATOM 0 H ASN A 14 -0.640 -1.741 6.261 1.00 0.00 H new ATOM 0 HA ASN A 14 2.077 -2.937 5.745 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.487 -4.852 6.844 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.873 -3.593 7.898 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.732 -6.243 6.081 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.012 -6.251 5.678 1.00 0.00 H new ATOM 205 N CYS A 15 1.213 -3.771 3.405 1.00 0.00 N ATOM 206 CA CYS A 15 0.598 -4.280 2.174 1.00 0.00 C ATOM 207 C CYS A 15 0.692 -5.784 2.273 1.00 0.00 C ATOM 208 O CYS A 15 1.586 -6.272 2.947 1.00 0.00 O ATOM 209 CB CYS A 15 1.293 -3.911 0.831 1.00 0.00 C ATOM 210 SG CYS A 15 1.295 -2.144 0.382 1.00 0.00 S ATOM 0 H CYS A 15 2.232 -3.725 3.393 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.397 -3.838 2.129 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.327 -4.254 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.806 -4.467 0.030 1.00 0.00 H new ATOM 215 N CYS A 16 -0.208 -6.537 1.603 1.00 0.00 N ATOM 216 CA CYS A 16 -0.096 -7.993 1.627 1.00 0.00 C ATOM 217 C CYS A 16 1.197 -8.361 0.938 1.00 0.00 C ATOM 218 O CYS A 16 1.993 -9.069 1.536 1.00 0.00 O ATOM 219 CB CYS A 16 -1.311 -8.682 0.958 1.00 0.00 C ATOM 220 SG CYS A 16 -1.470 -10.446 1.366 1.00 0.00 S ATOM 0 H CYS A 16 -0.989 -6.169 1.061 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.090 -8.345 2.659 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.222 -8.165 1.260 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.228 -8.575 -0.124 1.00 0.00 H new ATOM 225 N THR A 17 1.409 -7.881 -0.313 1.00 0.00 N ATOM 226 CA THR A 17 2.645 -8.160 -1.038 1.00 0.00 C ATOM 227 C THR A 17 3.257 -6.878 -1.569 1.00 0.00 C ATOM 228 O THR A 17 3.011 -6.582 -2.728 1.00 0.00 O ATOM 229 CB THR A 17 2.326 -9.198 -2.151 1.00 0.00 C ATOM 230 OG1 THR A 17 1.683 -10.323 -1.523 1.00 0.00 O ATOM 231 CG2 THR A 17 3.610 -9.671 -2.887 1.00 0.00 C ATOM 0 H THR A 17 0.740 -7.306 -0.825 1.00 0.00 H new ATOM 0 HA THR A 17 3.398 -8.589 -0.377 1.00 0.00 H new ATOM 0 HB THR A 17 1.681 -8.737 -2.899 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.467 -10.997 -2.201 1.00 0.00 H new ATOM 0 HG21 THR A 17 3.342 -10.395 -3.656 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.101 -8.815 -3.350 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.289 -10.135 -2.172 1.00 0.00 H new ATOM 239 N GLY A 18 4.070 -6.127 -0.780 1.00 0.00 N ATOM 240 CA GLY A 18 4.874 -5.046 -1.354 1.00 0.00 C ATOM 241 C GLY A 18 4.961 -3.762 -0.555 1.00 0.00 C ATOM 242 O GLY A 18 4.862 -3.805 0.660 1.00 0.00 O ATOM 0 H GLY A 18 4.177 -6.254 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.886 -5.420 -1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.470 -4.807 -2.338 1.00 0.00 H new ATOM 246 N SER A 19 5.200 -2.627 -1.262 1.00 0.00 N ATOM 247 CA SER A 19 5.504 -1.330 -0.653 1.00 0.00 C ATOM 248 C SER A 19 4.534 -0.280 -1.141 1.00 0.00 C ATOM 249 O SER A 19 4.126 -0.403 -2.285 1.00 0.00 O ATOM 250 CB SER A 19 6.941 -0.868 -0.994 1.00 0.00 C ATOM 251 OG SER A 19 7.170 0.419 -0.398 1.00 0.00 O ATOM 0 H SER A 19 5.184 -2.599 -2.281 1.00 0.00 H new ATOM 0 HA SER A 19 5.415 -1.452 0.427 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.667 -1.590 -0.622 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.072 -0.812 -2.075 1.00 0.00 H new ATOM 0 HG SER A 19 8.079 0.719 -0.607 1.00 0.00 H new ATOM 257 N CYS A 20 4.131 0.736 -0.335 1.00 0.00 N ATOM 258 CA CYS A 20 3.133 1.686 -0.817 1.00 0.00 C ATOM 259 C CYS A 20 3.815 2.731 -1.676 1.00 0.00 C ATOM 260 O CYS A 20 4.832 3.280 -1.283 1.00 0.00 O ATOM 261 CB CYS A 20 2.269 2.400 0.253 1.00 0.00 C ATOM 262 SG CYS A 20 1.128 1.209 1.006 1.00 0.00 S ATOM 0 H CYS A 20 4.473 0.904 0.611 1.00 0.00 H new ATOM 0 HA CYS A 20 2.425 1.072 -1.374 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.909 2.840 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.710 3.217 -0.203 1.00 0.00 H new ATOM 267 N ARG A 21 3.234 2.955 -2.879 1.00 0.00 N ATOM 268 CA ARG A 21 3.776 3.827 -3.919 1.00 0.00 C ATOM 269 C ARG A 21 2.798 4.977 -3.960 1.00 0.00 C ATOM 270 O ARG A 21 1.673 4.708 -3.588 1.00 0.00 O ATOM 271 CB ARG A 21 3.810 3.075 -5.283 1.00 0.00 C ATOM 272 CG ARG A 21 4.853 3.636 -6.288 1.00 0.00 C ATOM 273 CD ARG A 21 6.324 3.344 -5.862 1.00 0.00 C ATOM 274 NE ARG A 21 7.091 4.584 -5.718 1.00 0.00 N ATOM 275 CZ ARG A 21 7.524 5.304 -6.733 1.00 0.00 C ATOM 276 NH1 ARG A 21 7.285 4.997 -7.988 1.00 0.00 N ATOM 277 NH2 ARG A 21 8.229 6.385 -6.486 1.00 0.00 N ATOM 0 H ARG A 21 2.353 2.517 -3.148 1.00 0.00 H new ATOM 0 HA ARG A 21 4.798 4.153 -3.723 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.026 2.022 -5.101 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.820 3.123 -5.737 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.672 3.202 -7.272 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.715 4.713 -6.384 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.330 2.798 -4.919 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.800 2.703 -6.604 1.00 0.00 H new ATOM 0 HE ARG A 21 7.303 4.910 -4.775 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.740 4.165 -8.215 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.645 5.590 -8.736 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.432 6.653 -5.523 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.574 6.956 -7.257 1.00 0.00 H new ATOM 291 N SER A 22 3.154 6.231 -4.308 1.00 0.00 N ATOM 292 CA SER A 22 2.312 7.405 -4.040 1.00 0.00 C ATOM 293 C SER A 22 0.818 7.186 -4.241 1.00 0.00 C ATOM 294 O SER A 22 0.271 7.562 -5.266 1.00 0.00 O ATOM 295 CB SER A 22 2.760 8.550 -4.994 1.00 0.00 C ATOM 296 OG SER A 22 1.869 9.674 -4.876 1.00 0.00 O ATOM 0 H SER A 22 4.030 6.453 -4.780 1.00 0.00 H new ATOM 0 HA SER A 22 2.448 7.641 -2.985 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.778 8.857 -4.753 1.00 0.00 H new ATOM 0 HB3 SER A 22 2.771 8.192 -6.023 1.00 0.00 H new ATOM 0 HG SER A 22 0.984 9.427 -5.216 1.00 0.00 H new ATOM 302 N GLY A 23 0.153 6.564 -3.231 1.00 0.00 N ATOM 303 CA GLY A 23 -1.296 6.339 -3.269 1.00 0.00 C ATOM 304 C GLY A 23 -1.726 4.890 -3.365 1.00 0.00 C ATOM 305 O GLY A 23 -2.899 4.643 -3.150 1.00 0.00 O ATOM 0 H GLY A 23 0.607 6.214 -2.387 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.738 6.773 -2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.708 6.880 -4.121 1.00 0.00 H new ATOM 309 N LYS A 24 -0.841 3.937 -3.724 1.00 0.00 N ATOM 310 CA LYS A 24 -1.227 2.564 -4.075 1.00 0.00 C ATOM 311 C LYS A 24 -0.560 1.571 -3.142 1.00 0.00 C ATOM 312 O LYS A 24 0.517 1.919 -2.689 1.00 0.00 O ATOM 313 CB LYS A 24 -0.658 2.418 -5.517 1.00 0.00 C ATOM 314 CG LYS A 24 -0.938 1.072 -6.230 1.00 0.00 C ATOM 315 CD LYS A 24 0.012 0.811 -7.438 1.00 0.00 C ATOM 316 CE LYS A 24 -0.251 1.655 -8.722 1.00 0.00 C ATOM 317 NZ LYS A 24 0.013 3.111 -8.624 1.00 0.00 N ATOM 0 H LYS A 24 0.164 4.104 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 24 -2.298 2.377 -4.003 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.067 3.222 -6.130 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.421 2.566 -5.476 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.835 0.259 -5.512 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.971 1.060 -6.578 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.036 0.994 -7.113 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.055 -0.244 -7.703 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.362 1.251 -9.527 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.292 1.516 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.236 3.488 -9.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -0.829 3.592 -8.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.818 3.276 -7.986 1.00 0.00 H new ATOM 331 N CYS A 25 -1.125 0.366 -2.853 1.00 0.00 N ATOM 332 CA CYS A 25 -0.435 -0.632 -2.018 1.00 0.00 C ATOM 333 C CYS A 25 0.192 -1.705 -2.863 1.00 0.00 C ATOM 334 O CYS A 25 -0.007 -1.761 -4.067 1.00 0.00 O ATOM 335 CB CYS A 25 -1.368 -1.282 -0.949 1.00 0.00 C ATOM 336 SG CYS A 25 -0.612 -1.521 0.704 1.00 0.00 S ATOM 0 H CYS A 25 -2.044 0.074 -3.185 1.00 0.00 H new ATOM 0 HA CYS A 25 0.345 -0.088 -1.484 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.256 -0.660 -0.838 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.702 -2.250 -1.322 1.00 0.00 H new TER 341 CYS A 25