USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=9 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 Set 1.1: A 7 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 2 LYS NZ :NH3+ 173:sc= -2.16 (180deg=-2.34) USER MOD Set 2.2: A 14 ASN : amide:sc= -6.26! C(o=-8.4!,f=-15!) USER MOD Single : A 1 CYS N :NH3+ -168:sc= 1.05 (180deg=0.635) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.136 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00203 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 69:sc= 0.723 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.203 6.665 -5.281 1.00 0.00 N ATOM 2 CA CYS A 1 -4.204 5.762 -4.635 1.00 0.00 C ATOM 3 C CYS A 1 -4.001 6.156 -3.172 1.00 0.00 C ATOM 4 O CYS A 1 -4.615 7.075 -2.672 1.00 0.00 O ATOM 5 CB CYS A 1 -2.906 5.967 -5.417 1.00 0.00 C ATOM 6 SG CYS A 1 -2.602 7.741 -5.626 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.484 6.270 -6.201 1.00 0.00 H new ATOM 0 H2 CYS A 1 -6.041 6.749 -4.670 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.781 7.605 -5.422 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.530 4.722 -4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.073 5.504 -4.888 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.975 5.482 -6.391 1.00 0.00 H new ATOM 13 N LYS A 2 -3.133 5.465 -2.487 1.00 0.00 N ATOM 14 CA LYS A 2 -2.877 5.799 -1.059 1.00 0.00 C ATOM 15 C LYS A 2 -1.727 6.804 -0.954 1.00 0.00 C ATOM 16 O LYS A 2 -1.936 7.992 -0.807 1.00 0.00 O ATOM 17 CB LYS A 2 -2.488 4.471 -0.409 1.00 0.00 C ATOM 18 CG LYS A 2 -3.742 3.624 -0.191 1.00 0.00 C ATOM 19 CD LYS A 2 -3.710 2.414 -1.128 1.00 0.00 C ATOM 20 CE LYS A 2 -2.480 1.557 -0.817 1.00 0.00 C ATOM 21 NZ LYS A 2 -2.963 0.149 -0.888 1.00 0.00 N ATOM 0 H LYS A 2 -2.590 4.684 -2.855 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.743 6.252 -0.576 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.781 3.937 -1.043 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -1.988 4.652 0.543 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.794 3.293 0.846 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.634 4.221 -0.381 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.618 1.823 -1.007 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.682 2.746 -2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -1.681 1.737 -1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.078 1.787 0.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.155 -0.500 -0.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -3.632 -0.028 -0.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -3.440 -0.009 -1.798 1.00 0.00 H new ATOM 35 N GLY A 3 -0.516 6.331 -1.029 1.00 0.00 N ATOM 36 CA GLY A 3 0.656 7.247 -0.935 1.00 0.00 C ATOM 37 C GLY A 3 1.579 6.762 0.182 1.00 0.00 C ATOM 38 O GLY A 3 1.141 6.512 1.286 1.00 0.00 O ATOM 0 H GLY A 3 -0.285 5.345 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 3 1.193 7.270 -1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.323 8.265 -0.733 1.00 0.00 H new ATOM 42 N THR A 4 2.850 6.624 -0.091 1.00 0.00 N ATOM 43 CA THR A 4 3.788 6.152 0.959 1.00 0.00 C ATOM 44 C THR A 4 3.468 6.831 2.290 1.00 0.00 C ATOM 45 O THR A 4 3.606 8.028 2.448 1.00 0.00 O ATOM 46 CB THR A 4 5.170 6.532 0.447 1.00 0.00 C ATOM 47 OG1 THR A 4 5.050 7.553 -0.536 1.00 0.00 O ATOM 48 CG2 THR A 4 5.821 5.295 -0.170 1.00 0.00 C ATOM 0 H THR A 4 3.275 6.819 -0.997 1.00 0.00 H new ATOM 0 HA THR A 4 3.717 5.080 1.142 1.00 0.00 H new ATOM 0 HB THR A 4 5.783 6.902 1.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.941 7.798 -0.864 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.813 5.553 -0.541 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.908 4.514 0.586 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.207 4.934 -0.995 1.00 0.00 H new ATOM 56 N GLY A 5 3.009 6.064 3.237 1.00 0.00 N ATOM 57 CA GLY A 5 2.634 6.631 4.558 1.00 0.00 C ATOM 58 C GLY A 5 1.180 6.257 4.834 1.00 0.00 C ATOM 59 O GLY A 5 0.719 6.274 5.958 1.00 0.00 O ATOM 0 H GLY A 5 2.877 5.056 3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.284 6.238 5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.756 7.714 4.557 1.00 0.00 H new ATOM 63 N LYS A 6 0.460 5.899 3.804 1.00 0.00 N ATOM 64 CA LYS A 6 -0.962 5.497 3.981 1.00 0.00 C ATOM 65 C LYS A 6 -1.013 4.029 4.394 1.00 0.00 C ATOM 66 O LYS A 6 -0.215 3.232 3.947 1.00 0.00 O ATOM 67 CB LYS A 6 -1.600 5.675 2.606 1.00 0.00 C ATOM 68 CG LYS A 6 -2.460 6.938 2.591 1.00 0.00 C ATOM 69 CD LYS A 6 -3.860 6.605 3.111 1.00 0.00 C ATOM 70 CE LYS A 6 -4.575 7.891 3.532 1.00 0.00 C ATOM 71 NZ LYS A 6 -6.009 7.505 3.673 1.00 0.00 N ATOM 0 H LYS A 6 0.800 5.868 2.843 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.475 6.083 4.744 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.825 5.743 1.842 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.211 4.806 2.364 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.004 7.710 3.211 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.521 7.338 1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.434 6.095 2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.791 5.922 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.176 8.276 4.470 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.449 8.676 2.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.565 8.335 3.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.364 7.149 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.099 6.762 4.395 1.00 0.00 H new ATOM 85 N SER A 7 -1.938 3.666 5.237 1.00 0.00 N ATOM 86 CA SER A 7 -2.028 2.241 5.674 1.00 0.00 C ATOM 87 C SER A 7 -2.828 1.419 4.659 1.00 0.00 C ATOM 88 O SER A 7 -3.892 1.818 4.227 1.00 0.00 O ATOM 89 CB SER A 7 -2.755 2.284 7.017 1.00 0.00 C ATOM 90 OG SER A 7 -2.112 3.221 7.872 1.00 0.00 O ATOM 0 H SER A 7 -2.635 4.291 5.643 1.00 0.00 H new ATOM 0 HA SER A 7 -1.046 1.774 5.754 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.798 2.565 6.870 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.753 1.295 7.476 1.00 0.00 H new ATOM 0 HG SER A 7 -2.578 3.251 8.734 1.00 0.00 H new ATOM 96 N CYS A 8 -2.329 0.273 4.272 1.00 0.00 N ATOM 97 CA CYS A 8 -3.077 -0.563 3.280 1.00 0.00 C ATOM 98 C CYS A 8 -2.993 -2.046 3.652 1.00 0.00 C ATOM 99 O CYS A 8 -2.277 -2.432 4.555 1.00 0.00 O ATOM 100 CB CYS A 8 -2.382 -0.308 1.942 1.00 0.00 C ATOM 101 SG CYS A 8 -0.601 -0.461 2.165 1.00 0.00 S ATOM 0 H CYS A 8 -1.445 -0.119 4.595 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.136 -0.307 3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.730 -1.022 1.195 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.631 0.687 1.573 1.00 0.00 H new ATOM 106 N SER A 9 -3.720 -2.881 2.959 1.00 0.00 N ATOM 107 CA SER A 9 -3.683 -4.340 3.268 1.00 0.00 C ATOM 108 C SER A 9 -2.894 -5.083 2.187 1.00 0.00 C ATOM 109 O SER A 9 -2.361 -4.486 1.275 1.00 0.00 O ATOM 110 CB SER A 9 -5.147 -4.787 3.267 1.00 0.00 C ATOM 111 OG SER A 9 -5.992 -3.644 3.275 1.00 0.00 O ATOM 0 H SER A 9 -4.338 -2.616 2.192 1.00 0.00 H new ATOM 0 HA SER A 9 -3.197 -4.549 4.221 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.351 -5.397 2.387 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.349 -5.408 4.140 1.00 0.00 H new ATOM 0 HG SER A 9 -6.929 -3.930 3.273 1.00 0.00 H new ATOM 117 N ARG A 10 -2.831 -6.384 2.265 1.00 0.00 N ATOM 118 CA ARG A 10 -2.085 -7.151 1.228 1.00 0.00 C ATOM 119 C ARG A 10 -3.043 -7.570 0.125 1.00 0.00 C ATOM 120 O ARG A 10 -2.906 -8.609 -0.490 1.00 0.00 O ATOM 121 CB ARG A 10 -1.505 -8.369 1.951 1.00 0.00 C ATOM 122 CG ARG A 10 -2.638 -9.180 2.581 1.00 0.00 C ATOM 123 CD ARG A 10 -2.241 -10.658 2.629 1.00 0.00 C ATOM 124 NE ARG A 10 -1.016 -10.700 3.475 1.00 0.00 N ATOM 125 CZ ARG A 10 0.108 -11.135 2.973 1.00 0.00 C ATOM 126 NH1 ARG A 10 0.353 -12.418 2.936 1.00 0.00 N ATOM 127 NH2 ARG A 10 0.986 -10.291 2.506 1.00 0.00 N ATOM 0 H ARG A 10 -3.262 -6.947 2.998 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.293 -6.565 0.762 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.947 -8.989 1.249 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.803 -8.047 2.720 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.845 -8.815 3.587 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.553 -9.057 2.002 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.037 -11.267 3.057 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.044 -11.047 1.630 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.055 -10.389 4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.334 -13.079 3.299 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.231 -12.758 2.544 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.795 -9.289 2.533 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.864 -10.633 2.114 1.00 0.00 H new ATOM 141 N ILE A 11 -4.009 -6.746 -0.121 1.00 0.00 N ATOM 142 CA ILE A 11 -5.009 -7.041 -1.186 1.00 0.00 C ATOM 143 C ILE A 11 -5.322 -5.771 -1.976 1.00 0.00 C ATOM 144 O ILE A 11 -5.502 -5.802 -3.176 1.00 0.00 O ATOM 145 CB ILE A 11 -6.247 -7.530 -0.444 1.00 0.00 C ATOM 146 CG1 ILE A 11 -5.939 -8.873 0.220 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.397 -7.697 -1.436 1.00 0.00 C ATOM 148 CD1 ILE A 11 -5.895 -9.979 -0.838 1.00 0.00 C ATOM 0 H ILE A 11 -4.156 -5.866 0.374 1.00 0.00 H new ATOM 0 HA ILE A 11 -4.647 -7.780 -1.901 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.531 -6.805 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.984 -8.820 0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.699 -9.102 0.967 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.284 -8.047 -0.909 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.611 -6.739 -1.910 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.117 -8.425 -2.198 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.675 -10.933 -0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.860 -10.040 -1.341 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.118 -9.753 -1.569 1.00 0.00 H new ATOM 160 N ALA A 12 -5.375 -4.653 -1.311 1.00 0.00 N ATOM 161 CA ALA A 12 -5.662 -3.378 -2.024 1.00 0.00 C ATOM 162 C ALA A 12 -4.385 -2.893 -2.712 1.00 0.00 C ATOM 163 O ALA A 12 -3.681 -2.040 -2.210 1.00 0.00 O ATOM 164 CB ALA A 12 -6.099 -2.395 -0.938 1.00 0.00 C ATOM 0 H ALA A 12 -5.232 -4.566 -0.305 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.430 -3.485 -2.790 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.328 -1.430 -1.391 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.987 -2.779 -0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.295 -2.274 -0.212 1.00 0.00 H new ATOM 170 N TYR A 13 -4.074 -3.453 -3.847 1.00 0.00 N ATOM 171 CA TYR A 13 -2.837 -3.058 -4.563 1.00 0.00 C ATOM 172 C TYR A 13 -3.043 -1.726 -5.282 1.00 0.00 C ATOM 173 O TYR A 13 -2.796 -1.603 -6.465 1.00 0.00 O ATOM 174 CB TYR A 13 -2.590 -4.179 -5.580 1.00 0.00 C ATOM 175 CG TYR A 13 -1.988 -5.386 -4.893 1.00 0.00 C ATOM 176 CD1 TYR A 13 -2.552 -5.885 -3.711 1.00 0.00 C ATOM 177 CD2 TYR A 13 -0.866 -6.014 -5.448 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.995 -7.006 -3.086 1.00 0.00 C ATOM 179 CE2 TYR A 13 -0.308 -7.135 -4.822 1.00 0.00 C ATOM 180 CZ TYR A 13 -0.873 -7.631 -3.642 1.00 0.00 C ATOM 181 OH TYR A 13 -0.324 -8.738 -3.027 1.00 0.00 O ATOM 0 H TYR A 13 -4.630 -4.172 -4.310 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.994 -2.927 -3.884 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.528 -4.456 -6.062 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.921 -3.827 -6.365 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.418 -5.403 -3.282 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.431 -5.633 -6.360 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.431 -7.389 -2.175 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.559 -7.617 -5.250 1.00 0.00 H new ATOM 0 HH TYR A 13 0.448 -9.050 -3.543 1.00 0.00 H new ATOM 191 N ASN A 14 -3.488 -0.722 -4.577 1.00 0.00 N ATOM 192 CA ASN A 14 -3.700 0.601 -5.226 1.00 0.00 C ATOM 193 C ASN A 14 -2.770 1.644 -4.610 1.00 0.00 C ATOM 194 O ASN A 14 -3.156 2.767 -4.349 1.00 0.00 O ATOM 195 CB ASN A 14 -5.165 0.953 -4.961 1.00 0.00 C ATOM 196 CG ASN A 14 -5.350 1.309 -3.485 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.233 0.461 -2.623 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.638 2.538 -3.157 1.00 0.00 N ATOM 0 H ASN A 14 -3.713 -0.761 -3.583 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.482 0.575 -6.294 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.467 1.792 -5.588 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.805 0.111 -5.225 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.765 2.788 -2.176 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.736 3.250 -3.881 1.00 0.00 H new ATOM 205 N CYS A 15 -1.538 1.280 -4.392 1.00 0.00 N ATOM 206 CA CYS A 15 -0.566 2.249 -3.807 1.00 0.00 C ATOM 207 C CYS A 15 -0.032 3.163 -4.911 1.00 0.00 C ATOM 208 O CYS A 15 0.456 2.705 -5.925 1.00 0.00 O ATOM 209 CB CYS A 15 0.561 1.397 -3.223 1.00 0.00 C ATOM 210 SG CYS A 15 1.665 2.447 -2.243 1.00 0.00 S ATOM 0 H CYS A 15 -1.160 0.354 -4.593 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.019 2.883 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.147 0.605 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.119 0.913 -4.025 1.00 0.00 H new ATOM 215 N CYS A 16 -0.132 4.449 -4.731 1.00 0.00 N ATOM 216 CA CYS A 16 0.354 5.389 -5.774 1.00 0.00 C ATOM 217 C CYS A 16 1.811 5.088 -6.147 1.00 0.00 C ATOM 218 O CYS A 16 2.298 5.530 -7.169 1.00 0.00 O ATOM 219 CB CYS A 16 0.233 6.774 -5.142 1.00 0.00 C ATOM 220 SG CYS A 16 -0.685 7.860 -6.259 1.00 0.00 S ATOM 0 H CYS A 16 -0.531 4.890 -3.903 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.221 5.307 -6.697 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.278 6.705 -4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.223 7.186 -4.948 1.00 0.00 H new ATOM 225 N THR A 17 2.511 4.342 -5.336 1.00 0.00 N ATOM 226 CA THR A 17 3.933 4.028 -5.667 1.00 0.00 C ATOM 227 C THR A 17 4.023 2.681 -6.383 1.00 0.00 C ATOM 228 O THR A 17 4.958 2.406 -7.109 1.00 0.00 O ATOM 229 CB THR A 17 4.655 3.974 -4.318 1.00 0.00 C ATOM 230 OG1 THR A 17 6.058 4.050 -4.531 1.00 0.00 O ATOM 231 CG2 THR A 17 4.314 2.667 -3.600 1.00 0.00 C ATOM 0 H THR A 17 2.165 3.939 -4.465 1.00 0.00 H new ATOM 0 HA THR A 17 4.375 4.769 -6.332 1.00 0.00 H new ATOM 0 HB THR A 17 4.334 4.814 -3.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.522 4.017 -3.668 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.830 2.633 -2.641 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.238 2.612 -3.435 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.630 1.822 -4.212 1.00 0.00 H new ATOM 239 N GLY A 18 3.053 1.844 -6.179 1.00 0.00 N ATOM 240 CA GLY A 18 3.057 0.504 -6.834 1.00 0.00 C ATOM 241 C GLY A 18 2.519 -0.537 -5.852 1.00 0.00 C ATOM 242 O GLY A 18 1.357 -0.524 -5.497 1.00 0.00 O ATOM 0 H GLY A 18 2.247 2.028 -5.581 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.443 0.524 -7.734 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.068 0.241 -7.144 1.00 0.00 H new ATOM 246 N SER A 19 3.353 -1.430 -5.397 1.00 0.00 N ATOM 247 CA SER A 19 2.879 -2.456 -4.424 1.00 0.00 C ATOM 248 C SER A 19 2.925 -1.872 -3.010 1.00 0.00 C ATOM 249 O SER A 19 3.898 -1.260 -2.614 1.00 0.00 O ATOM 250 CB SER A 19 3.854 -3.623 -4.559 1.00 0.00 C ATOM 251 OG SER A 19 3.634 -4.277 -5.802 1.00 0.00 O ATOM 0 H SER A 19 4.338 -1.495 -5.655 1.00 0.00 H new ATOM 0 HA SER A 19 1.854 -2.773 -4.614 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.881 -3.262 -4.501 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.716 -4.325 -3.736 1.00 0.00 H new ATOM 0 HG SER A 19 4.260 -5.026 -5.893 1.00 0.00 H new ATOM 257 N CYS A 20 1.879 -2.038 -2.251 1.00 0.00 N ATOM 258 CA CYS A 20 1.861 -1.478 -0.886 1.00 0.00 C ATOM 259 C CYS A 20 2.558 -2.410 0.108 1.00 0.00 C ATOM 260 O CYS A 20 2.559 -3.615 -0.052 1.00 0.00 O ATOM 261 CB CYS A 20 0.390 -1.346 -0.537 1.00 0.00 C ATOM 262 SG CYS A 20 0.142 0.171 0.405 1.00 0.00 S ATOM 0 H CYS A 20 1.035 -2.541 -2.525 1.00 0.00 H new ATOM 0 HA CYS A 20 2.391 -0.526 -0.838 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.212 -1.327 -1.446 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.063 -2.208 0.045 1.00 0.00 H new ATOM 267 N ARG A 21 3.137 -1.863 1.143 1.00 0.00 N ATOM 268 CA ARG A 21 3.815 -2.720 2.155 1.00 0.00 C ATOM 269 C ARG A 21 2.762 -3.366 3.060 1.00 0.00 C ATOM 270 O ARG A 21 1.630 -2.927 3.113 1.00 0.00 O ATOM 271 CB ARG A 21 4.710 -1.773 2.956 1.00 0.00 C ATOM 272 CG ARG A 21 5.887 -2.557 3.542 1.00 0.00 C ATOM 273 CD ARG A 21 6.261 -1.983 4.910 1.00 0.00 C ATOM 274 NE ARG A 21 6.044 -3.101 5.870 1.00 0.00 N ATOM 275 CZ ARG A 21 6.212 -2.902 7.149 1.00 0.00 C ATOM 276 NH1 ARG A 21 5.445 -2.058 7.784 1.00 0.00 N ATOM 277 NH2 ARG A 21 7.146 -3.547 7.792 1.00 0.00 N ATOM 0 H ARG A 21 3.169 -0.861 1.330 1.00 0.00 H new ATOM 0 HA ARG A 21 4.395 -3.524 1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.076 -0.972 2.314 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.137 -1.304 3.756 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.622 -3.610 3.639 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.743 -2.504 2.869 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.297 -1.645 4.926 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.641 -1.122 5.160 1.00 0.00 H new ATOM 0 HE ARG A 21 5.765 -4.021 5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 21 4.715 -1.554 7.281 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.576 -1.902 8.783 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.745 -4.207 7.295 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.278 -3.392 8.791 1.00 0.00 H new ATOM 291 N SER A 22 3.124 -4.406 3.759 1.00 0.00 N ATOM 292 CA SER A 22 2.154 -5.100 4.651 1.00 0.00 C ATOM 293 C SER A 22 1.691 -4.181 5.782 1.00 0.00 C ATOM 294 O SER A 22 1.817 -4.500 6.946 1.00 0.00 O ATOM 295 CB SER A 22 2.922 -6.294 5.217 1.00 0.00 C ATOM 296 OG SER A 22 3.906 -5.829 6.132 1.00 0.00 O ATOM 0 H SER A 22 4.061 -4.809 3.750 1.00 0.00 H new ATOM 0 HA SER A 22 1.256 -5.402 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 22 2.237 -6.977 5.718 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.395 -6.853 4.409 1.00 0.00 H new ATOM 0 HG SER A 22 3.466 -5.466 6.929 1.00 0.00 H new ATOM 302 N GLY A 23 1.148 -3.046 5.450 1.00 0.00 N ATOM 303 CA GLY A 23 0.668 -2.120 6.507 1.00 0.00 C ATOM 304 C GLY A 23 0.675 -0.679 5.993 1.00 0.00 C ATOM 305 O GLY A 23 -0.022 0.169 6.511 1.00 0.00 O ATOM 0 H GLY A 23 1.016 -2.720 4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.340 -2.399 6.814 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.304 -2.202 7.388 1.00 0.00 H new ATOM 309 N LYS A 24 1.447 -0.387 4.980 1.00 0.00 N ATOM 310 CA LYS A 24 1.473 1.012 4.463 1.00 0.00 C ATOM 311 C LYS A 24 1.896 1.059 2.997 1.00 0.00 C ATOM 312 O LYS A 24 2.056 0.048 2.344 1.00 0.00 O ATOM 313 CB LYS A 24 2.506 1.741 5.314 1.00 0.00 C ATOM 314 CG LYS A 24 1.838 2.898 6.060 1.00 0.00 C ATOM 315 CD LYS A 24 2.415 2.999 7.474 1.00 0.00 C ATOM 316 CE LYS A 24 1.864 4.250 8.161 1.00 0.00 C ATOM 317 NZ LYS A 24 1.029 3.738 9.283 1.00 0.00 N ATOM 0 H LYS A 24 2.053 -1.047 4.494 1.00 0.00 H new ATOM 0 HA LYS A 24 0.483 1.465 4.521 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.958 1.050 6.026 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.310 2.119 4.682 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.000 3.832 5.523 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.761 2.740 6.107 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.154 2.111 8.049 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.503 3.044 7.432 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.670 4.886 8.527 1.00 0.00 H new ATOM 0 HE3 LYS A 24 1.272 4.851 7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.616 4.539 9.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.266 3.141 8.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.621 3.176 9.928 1.00 0.00 H new ATOM 331 N CYS A 25 2.089 2.242 2.488 1.00 0.00 N ATOM 332 CA CYS A 25 2.503 2.400 1.064 1.00 0.00 C ATOM 333 C CYS A 25 4.007 2.671 0.970 1.00 0.00 C ATOM 334 O CYS A 25 4.522 2.669 -0.135 1.00 0.00 O ATOM 335 CB CYS A 25 1.710 3.599 0.558 1.00 0.00 C ATOM 336 SG CYS A 25 0.520 3.069 -0.701 1.00 0.00 S ATOM 337 OXT CYS A 25 4.618 2.874 2.008 1.00 0.00 O ATOM 0 H CYS A 25 1.977 3.116 3.002 1.00 0.00 H new ATOM 0 HA CYS A 25 2.310 1.502 0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.187 4.075 1.387 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.388 4.343 0.139 1.00 0.00 H new TER 342 CYS A 25