USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 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 4 THR OG1 : rot -91:sc= 0.728 USER MOD Set 1.2: A 17 THR OG1 : rot -40:sc= -0.175 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -128:sc= -0.176 (180deg=-0.0632) USER MOD Set 2.2: A 14 ASN : amide:sc= -4.27! C(o=-4.4!,f=-15!) USER MOD Single : A 1 CYS N :NH3+ -168:sc= 1.07 (180deg=0.683) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 36:sc= 0.194 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= -0.359 (180deg=-2.1!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.006 6.281 -5.798 1.00 0.00 N ATOM 2 CA CYS A 1 -4.024 5.561 -4.933 1.00 0.00 C ATOM 3 C CYS A 1 -3.982 6.185 -3.541 1.00 0.00 C ATOM 4 O CYS A 1 -4.593 7.203 -3.282 1.00 0.00 O ATOM 5 CB CYS A 1 -2.664 5.724 -5.619 1.00 0.00 C ATOM 6 SG CYS A 1 -2.474 7.423 -6.225 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.175 5.731 -6.664 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.902 6.399 -5.283 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.626 7.216 -6.050 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.295 4.512 -4.812 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.863 5.488 -4.918 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.579 5.022 -6.448 1.00 0.00 H new ATOM 13 N LYS A 2 -3.256 5.582 -2.645 1.00 0.00 N ATOM 14 CA LYS A 2 -3.160 6.136 -1.266 1.00 0.00 C ATOM 15 C LYS A 2 -1.946 7.059 -1.168 1.00 0.00 C ATOM 16 O LYS A 2 -2.063 8.238 -0.898 1.00 0.00 O ATOM 17 CB LYS A 2 -2.981 4.923 -0.351 1.00 0.00 C ATOM 18 CG LYS A 2 -3.861 3.763 -0.830 1.00 0.00 C ATOM 19 CD LYS A 2 -3.766 2.609 0.171 1.00 0.00 C ATOM 20 CE LYS A 2 -3.842 1.274 -0.574 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.997 0.558 0.036 1.00 0.00 N ATOM 0 H LYS A 2 -2.723 4.727 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.040 6.719 -0.992 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -1.935 4.616 -0.343 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.243 5.189 0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -4.896 4.092 -0.926 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -3.539 3.431 -1.817 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -2.831 2.673 0.728 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -4.575 2.678 0.898 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -3.992 1.426 -1.643 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -2.919 0.705 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.699 -0.394 0.330 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.334 1.087 0.866 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.765 0.481 -0.661 1.00 0.00 H new ATOM 35 N GLY A 3 -0.780 6.526 -1.389 1.00 0.00 N ATOM 36 CA GLY A 3 0.455 7.356 -1.315 1.00 0.00 C ATOM 37 C GLY A 3 1.365 6.813 -0.213 1.00 0.00 C ATOM 38 O GLY A 3 0.911 6.481 0.865 1.00 0.00 O ATOM 0 H GLY A 3 -0.626 5.544 -1.619 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.975 7.340 -2.273 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.197 8.395 -1.110 1.00 0.00 H new ATOM 42 N THR A 4 2.642 6.716 -0.472 1.00 0.00 N ATOM 43 CA THR A 4 3.573 6.192 0.564 1.00 0.00 C ATOM 44 C THR A 4 3.210 6.775 1.928 1.00 0.00 C ATOM 45 O THR A 4 3.073 7.973 2.086 1.00 0.00 O ATOM 46 CB THR A 4 4.966 6.652 0.132 1.00 0.00 C ATOM 47 OG1 THR A 4 4.877 7.361 -1.097 1.00 0.00 O ATOM 48 CG2 THR A 4 5.868 5.429 -0.043 1.00 0.00 C ATOM 0 H THR A 4 3.078 6.977 -1.356 1.00 0.00 H new ATOM 0 HA THR A 4 3.523 5.107 0.654 1.00 0.00 H new ATOM 0 HB THR A 4 5.386 7.310 0.893 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.993 6.737 -1.844 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.863 5.752 -0.351 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.938 4.890 0.902 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.447 4.773 -0.805 1.00 0.00 H new ATOM 56 N GLY A 5 3.035 5.940 2.911 1.00 0.00 N ATOM 57 CA GLY A 5 2.661 6.449 4.256 1.00 0.00 C ATOM 58 C GLY A 5 1.211 6.059 4.537 1.00 0.00 C ATOM 59 O GLY A 5 0.768 6.044 5.667 1.00 0.00 O ATOM 0 H GLY A 5 3.135 4.927 2.841 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.320 6.030 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.776 7.532 4.296 1.00 0.00 H new ATOM 63 N LYS A 6 0.470 5.728 3.511 1.00 0.00 N ATOM 64 CA LYS A 6 -0.947 5.324 3.725 1.00 0.00 C ATOM 65 C LYS A 6 -0.994 3.845 4.098 1.00 0.00 C ATOM 66 O LYS A 6 -0.222 3.052 3.601 1.00 0.00 O ATOM 67 CB LYS A 6 -1.653 5.567 2.393 1.00 0.00 C ATOM 68 CG LYS A 6 -2.247 6.976 2.386 1.00 0.00 C ATOM 69 CD LYS A 6 -3.766 6.902 2.564 1.00 0.00 C ATOM 70 CE LYS A 6 -4.376 8.286 2.315 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.726 8.028 1.734 1.00 0.00 N ATOM 0 H LYS A 6 0.785 5.721 2.541 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.424 5.885 4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.949 5.453 1.569 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.440 4.827 2.245 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.807 7.570 3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.006 7.477 1.449 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.190 6.176 1.870 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -4.009 6.561 3.570 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.450 8.855 3.242 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.759 8.869 1.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.199 8.934 1.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.626 7.492 0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.295 7.478 2.409 1.00 0.00 H new ATOM 85 N SER A 7 -1.878 3.475 4.979 1.00 0.00 N ATOM 86 CA SER A 7 -1.955 2.045 5.404 1.00 0.00 C ATOM 87 C SER A 7 -2.794 1.212 4.427 1.00 0.00 C ATOM 88 O SER A 7 -3.901 1.572 4.079 1.00 0.00 O ATOM 89 CB SER A 7 -2.624 2.082 6.777 1.00 0.00 C ATOM 90 OG SER A 7 -3.755 2.940 6.722 1.00 0.00 O ATOM 0 H SER A 7 -2.552 4.098 5.425 1.00 0.00 H new ATOM 0 HA SER A 7 -0.969 1.582 5.428 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.928 1.078 7.074 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.919 2.437 7.529 1.00 0.00 H new ATOM 0 HG SER A 7 -4.186 2.857 5.846 1.00 0.00 H new ATOM 96 N CYS A 8 -2.279 0.085 4.003 1.00 0.00 N ATOM 97 CA CYS A 8 -3.058 -0.787 3.070 1.00 0.00 C ATOM 98 C CYS A 8 -2.905 -2.254 3.481 1.00 0.00 C ATOM 99 O CYS A 8 -2.355 -2.561 4.521 1.00 0.00 O ATOM 100 CB CYS A 8 -2.467 -0.551 1.677 1.00 0.00 C ATOM 101 SG CYS A 8 -0.685 -0.857 1.705 1.00 0.00 S ATOM 0 H CYS A 8 -1.357 -0.268 4.261 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.122 -0.553 3.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.947 -1.209 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.664 0.472 1.357 1.00 0.00 H new ATOM 106 N SER A 9 -3.389 -3.163 2.681 1.00 0.00 N ATOM 107 CA SER A 9 -3.272 -4.606 3.039 1.00 0.00 C ATOM 108 C SER A 9 -2.875 -5.434 1.819 1.00 0.00 C ATOM 109 O SER A 9 -2.440 -4.914 0.812 1.00 0.00 O ATOM 110 CB SER A 9 -4.663 -5.009 3.525 1.00 0.00 C ATOM 111 OG SER A 9 -4.680 -5.020 4.946 1.00 0.00 O ATOM 0 H SER A 9 -3.860 -2.971 1.797 1.00 0.00 H new ATOM 0 HA SER A 9 -2.506 -4.776 3.796 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.409 -4.311 3.147 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.924 -5.994 3.139 1.00 0.00 H new ATOM 0 HG SER A 9 -5.572 -5.277 5.261 1.00 0.00 H new ATOM 117 N ARG A 10 -3.039 -6.724 1.899 1.00 0.00 N ATOM 118 CA ARG A 10 -2.683 -7.596 0.745 1.00 0.00 C ATOM 119 C ARG A 10 -3.898 -7.774 -0.149 1.00 0.00 C ATOM 120 O ARG A 10 -4.085 -8.789 -0.791 1.00 0.00 O ATOM 121 CB ARG A 10 -2.253 -8.929 1.358 1.00 0.00 C ATOM 122 CG ARG A 10 -3.483 -9.665 1.894 1.00 0.00 C ATOM 123 CD ARG A 10 -3.052 -10.661 2.973 1.00 0.00 C ATOM 124 NE ARG A 10 -4.249 -10.826 3.842 1.00 0.00 N ATOM 125 CZ ARG A 10 -4.909 -11.951 3.837 1.00 0.00 C ATOM 126 NH1 ARG A 10 -5.142 -12.567 2.710 1.00 0.00 N ATOM 127 NH2 ARG A 10 -5.337 -12.462 4.959 1.00 0.00 N ATOM 0 H ARG A 10 -3.405 -7.214 2.715 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.889 -7.173 0.130 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.748 -9.540 0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -1.539 -8.757 2.164 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -4.196 -8.951 2.307 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.989 -10.188 1.083 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.748 -11.612 2.535 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.201 -10.285 3.540 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.553 -10.059 4.442 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.808 -12.169 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.658 -13.447 2.707 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.155 -11.982 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.853 -13.342 4.955 1.00 0.00 H new ATOM 141 N ILE A 11 -4.715 -6.775 -0.192 1.00 0.00 N ATOM 142 CA ILE A 11 -5.937 -6.830 -1.043 1.00 0.00 C ATOM 143 C ILE A 11 -6.066 -5.539 -1.849 1.00 0.00 C ATOM 144 O ILE A 11 -6.055 -5.547 -3.064 1.00 0.00 O ATOM 145 CB ILE A 11 -7.103 -6.970 -0.067 1.00 0.00 C ATOM 146 CG1 ILE A 11 -7.072 -8.360 0.574 1.00 0.00 C ATOM 147 CG2 ILE A 11 -8.417 -6.793 -0.827 1.00 0.00 C ATOM 148 CD1 ILE A 11 -8.220 -8.485 1.577 1.00 0.00 C ATOM 0 H ILE A 11 -4.594 -5.907 0.330 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.908 -7.655 -1.755 1.00 0.00 H new ATOM 0 HB ILE A 11 -7.021 -6.211 0.711 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.161 -9.128 -0.194 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.118 -8.520 1.076 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -9.254 -6.892 -0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.441 -5.805 -1.287 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.495 -7.556 -1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.198 -9.475 2.034 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.111 -7.726 2.351 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -9.170 -8.344 1.062 1.00 0.00 H new ATOM 160 N ALA A 12 -6.182 -4.428 -1.179 1.00 0.00 N ATOM 161 CA ALA A 12 -6.302 -3.128 -1.898 1.00 0.00 C ATOM 162 C ALA A 12 -4.919 -2.670 -2.359 1.00 0.00 C ATOM 163 O ALA A 12 -4.327 -1.776 -1.790 1.00 0.00 O ATOM 164 CB ALA A 12 -6.875 -2.153 -0.870 1.00 0.00 C ATOM 0 H ALA A 12 -6.199 -4.363 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.935 -3.196 -2.783 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.992 -1.170 -1.327 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.846 -2.513 -0.529 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.196 -2.079 -0.020 1.00 0.00 H new ATOM 170 N TYR A 13 -4.397 -3.291 -3.378 1.00 0.00 N ATOM 171 CA TYR A 13 -3.045 -2.911 -3.869 1.00 0.00 C ATOM 172 C TYR A 13 -3.109 -1.645 -4.725 1.00 0.00 C ATOM 173 O TYR A 13 -2.651 -1.618 -5.851 1.00 0.00 O ATOM 174 CB TYR A 13 -2.531 -4.105 -4.693 1.00 0.00 C ATOM 175 CG TYR A 13 -3.645 -4.719 -5.513 1.00 0.00 C ATOM 176 CD1 TYR A 13 -4.361 -3.942 -6.433 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.960 -6.074 -5.348 1.00 0.00 C ATOM 178 CE1 TYR A 13 -5.388 -4.519 -7.187 1.00 0.00 C ATOM 179 CE2 TYR A 13 -4.988 -6.650 -6.103 1.00 0.00 C ATOM 180 CZ TYR A 13 -5.702 -5.873 -7.023 1.00 0.00 C ATOM 181 OH TYR A 13 -6.717 -6.441 -7.767 1.00 0.00 O ATOM 0 H TYR A 13 -4.849 -4.047 -3.893 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.375 -2.690 -3.038 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.728 -3.777 -5.353 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.109 -4.857 -4.026 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.120 -2.897 -6.560 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.410 -6.674 -4.638 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.939 -3.919 -7.896 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.231 -7.695 -5.976 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.804 -7.388 -7.532 1.00 0.00 H new ATOM 191 N ASN A 14 -3.657 -0.589 -4.191 1.00 0.00 N ATOM 192 CA ASN A 14 -3.729 0.681 -4.967 1.00 0.00 C ATOM 193 C ASN A 14 -2.769 1.706 -4.364 1.00 0.00 C ATOM 194 O ASN A 14 -3.117 2.850 -4.142 1.00 0.00 O ATOM 195 CB ASN A 14 -5.179 1.156 -4.840 1.00 0.00 C ATOM 196 CG ASN A 14 -5.557 1.263 -3.362 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.756 0.264 -2.701 1.00 0.00 O ATOM 198 ND2 ASN A 14 -5.665 2.443 -2.813 1.00 0.00 N ATOM 0 H ASN A 14 -4.057 -0.550 -3.254 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.446 0.547 -6.011 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.299 2.124 -5.327 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.846 0.459 -5.347 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.917 2.526 -1.828 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.498 3.281 -3.369 1.00 0.00 H new ATOM 205 N CYS A 15 -1.559 1.297 -4.100 1.00 0.00 N ATOM 206 CA CYS A 15 -0.561 2.239 -3.510 1.00 0.00 C ATOM 207 C CYS A 15 0.034 3.127 -4.600 1.00 0.00 C ATOM 208 O CYS A 15 0.535 2.650 -5.598 1.00 0.00 O ATOM 209 CB CYS A 15 0.527 1.350 -2.906 1.00 0.00 C ATOM 210 SG CYS A 15 0.220 1.120 -1.135 1.00 0.00 S ATOM 0 H CYS A 15 -1.216 0.351 -4.267 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.012 2.896 -2.766 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.541 0.384 -3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.506 1.804 -3.059 1.00 0.00 H new ATOM 215 N CYS A 16 -0.014 4.415 -4.416 1.00 0.00 N ATOM 216 CA CYS A 16 0.551 5.332 -5.436 1.00 0.00 C ATOM 217 C CYS A 16 2.073 5.170 -5.519 1.00 0.00 C ATOM 218 O CYS A 16 2.723 5.761 -6.359 1.00 0.00 O ATOM 219 CB CYS A 16 0.184 6.733 -4.949 1.00 0.00 C ATOM 220 SG CYS A 16 -0.475 7.701 -6.328 1.00 0.00 S ATOM 0 H CYS A 16 -0.422 4.872 -3.600 1.00 0.00 H new ATOM 0 HA CYS A 16 0.161 5.130 -6.434 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.555 6.669 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.062 7.226 -4.532 1.00 0.00 H new ATOM 225 N THR A 17 2.650 4.380 -4.650 1.00 0.00 N ATOM 226 CA THR A 17 4.129 4.191 -4.682 1.00 0.00 C ATOM 227 C THR A 17 4.495 2.885 -5.391 1.00 0.00 C ATOM 228 O THR A 17 5.649 2.614 -5.657 1.00 0.00 O ATOM 229 CB THR A 17 4.555 4.139 -3.214 1.00 0.00 C ATOM 230 OG1 THR A 17 4.217 5.366 -2.582 1.00 0.00 O ATOM 231 CG2 THR A 17 6.065 3.916 -3.129 1.00 0.00 C ATOM 0 H THR A 17 2.161 3.859 -3.922 1.00 0.00 H new ATOM 0 HA THR A 17 4.628 4.992 -5.227 1.00 0.00 H new ATOM 0 HB THR A 17 4.041 3.319 -2.713 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.404 6.110 -3.192 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.369 3.879 -2.083 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.322 2.975 -3.615 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.582 4.735 -3.628 1.00 0.00 H new ATOM 239 N GLY A 18 3.523 2.078 -5.702 1.00 0.00 N ATOM 240 CA GLY A 18 3.817 0.792 -6.399 1.00 0.00 C ATOM 241 C GLY A 18 3.137 -0.368 -5.665 1.00 0.00 C ATOM 242 O GLY A 18 1.985 -0.671 -5.901 1.00 0.00 O ATOM 0 H GLY A 18 2.537 2.250 -5.505 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.464 0.838 -7.429 1.00 0.00 H new ATOM 0 HA3 GLY A 18 4.894 0.628 -6.438 1.00 0.00 H new ATOM 246 N SER A 19 3.843 -1.024 -4.782 1.00 0.00 N ATOM 247 CA SER A 19 3.235 -2.169 -4.042 1.00 0.00 C ATOM 248 C SER A 19 2.819 -1.744 -2.630 1.00 0.00 C ATOM 249 O SER A 19 3.334 -0.791 -2.080 1.00 0.00 O ATOM 250 CB SER A 19 4.336 -3.223 -3.981 1.00 0.00 C ATOM 251 OG SER A 19 3.889 -4.404 -4.635 1.00 0.00 O ATOM 0 H SER A 19 4.812 -0.817 -4.542 1.00 0.00 H new ATOM 0 HA SER A 19 2.334 -2.540 -4.531 1.00 0.00 H new ATOM 0 HB2 SER A 19 5.241 -2.849 -4.459 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.590 -3.441 -2.944 1.00 0.00 H new ATOM 0 HG SER A 19 4.594 -5.084 -4.600 1.00 0.00 H new ATOM 257 N CYS A 20 1.887 -2.446 -2.044 1.00 0.00 N ATOM 258 CA CYS A 20 1.428 -2.094 -0.677 1.00 0.00 C ATOM 259 C CYS A 20 2.411 -2.619 0.374 1.00 0.00 C ATOM 260 O CYS A 20 2.506 -3.806 0.611 1.00 0.00 O ATOM 261 CB CYS A 20 0.068 -2.767 -0.546 1.00 0.00 C ATOM 262 SG CYS A 20 -0.463 -2.801 1.190 1.00 0.00 S ATOM 0 H CYS A 20 1.423 -3.253 -2.460 1.00 0.00 H new ATOM 0 HA CYS A 20 1.367 -1.017 -0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.668 -2.232 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.120 -3.783 -0.936 1.00 0.00 H new ATOM 267 N ARG A 21 3.133 -1.738 1.015 1.00 0.00 N ATOM 268 CA ARG A 21 4.097 -2.177 2.062 1.00 0.00 C ATOM 269 C ARG A 21 3.364 -3.102 3.033 1.00 0.00 C ATOM 270 O ARG A 21 2.158 -3.214 2.986 1.00 0.00 O ATOM 271 CB ARG A 21 4.565 -0.861 2.720 1.00 0.00 C ATOM 272 CG ARG A 21 4.762 -1.000 4.239 1.00 0.00 C ATOM 273 CD ARG A 21 6.205 -1.414 4.532 1.00 0.00 C ATOM 274 NE ARG A 21 6.979 -0.140 4.509 1.00 0.00 N ATOM 275 CZ ARG A 21 8.102 -0.068 3.848 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.239 -0.707 2.719 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.089 0.648 4.317 1.00 0.00 N ATOM 0 H ARG A 21 3.095 -0.731 0.857 1.00 0.00 H new ATOM 0 HA ARG A 21 4.953 -2.740 1.690 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.502 -0.543 2.263 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.832 -0.079 2.522 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.536 -0.055 4.733 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.071 -1.742 4.639 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.286 -1.908 5.500 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.575 -2.115 3.784 1.00 0.00 H new ATOM 0 HE ARG A 21 6.630 0.677 5.011 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.468 -1.264 2.351 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.117 -0.650 2.204 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.981 1.150 5.199 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.967 0.705 3.802 1.00 0.00 H new ATOM 291 N SER A 22 4.073 -3.769 3.901 1.00 0.00 N ATOM 292 CA SER A 22 3.407 -4.686 4.861 1.00 0.00 C ATOM 293 C SER A 22 2.514 -3.894 5.819 1.00 0.00 C ATOM 294 O SER A 22 2.669 -3.950 7.023 1.00 0.00 O ATOM 295 CB SER A 22 4.544 -5.366 5.622 1.00 0.00 C ATOM 296 OG SER A 22 4.783 -6.649 5.058 1.00 0.00 O ATOM 0 H SER A 22 5.088 -3.717 3.985 1.00 0.00 H new ATOM 0 HA SER A 22 2.767 -5.411 4.359 1.00 0.00 H new ATOM 0 HB2 SER A 22 5.447 -4.758 5.569 1.00 0.00 H new ATOM 0 HB3 SER A 22 4.286 -5.462 6.677 1.00 0.00 H new ATOM 0 HG SER A 22 5.513 -7.088 5.542 1.00 0.00 H new ATOM 302 N GLY A 23 1.580 -3.158 5.286 1.00 0.00 N ATOM 303 CA GLY A 23 0.671 -2.360 6.148 1.00 0.00 C ATOM 304 C GLY A 23 0.667 -0.899 5.688 1.00 0.00 C ATOM 305 O GLY A 23 -0.037 -0.078 6.239 1.00 0.00 O ATOM 0 H GLY A 23 1.408 -3.076 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.339 -2.768 6.102 1.00 0.00 H new ATOM 0 HA3 GLY A 23 0.993 -2.422 7.187 1.00 0.00 H new ATOM 309 N LYS A 24 1.437 -0.556 4.681 1.00 0.00 N ATOM 310 CA LYS A 24 1.441 0.866 4.224 1.00 0.00 C ATOM 311 C LYS A 24 1.769 0.968 2.741 1.00 0.00 C ATOM 312 O LYS A 24 1.821 -0.009 2.029 1.00 0.00 O ATOM 313 CB LYS A 24 2.535 1.555 5.032 1.00 0.00 C ATOM 314 CG LYS A 24 1.921 2.675 5.872 1.00 0.00 C ATOM 315 CD LYS A 24 2.899 3.848 5.945 1.00 0.00 C ATOM 316 CE LYS A 24 4.154 3.421 6.709 1.00 0.00 C ATOM 317 NZ LYS A 24 3.646 2.712 7.916 1.00 0.00 N ATOM 0 H LYS A 24 2.051 -1.187 4.166 1.00 0.00 H new ATOM 0 HA LYS A 24 0.462 1.322 4.370 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.034 0.833 5.679 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.294 1.962 4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 24 0.978 3.000 5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 24 1.696 2.311 6.875 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.166 4.175 4.940 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.429 4.696 6.442 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.782 2.768 6.103 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.762 4.283 6.984 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 4.358 2.761 8.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.766 3.163 8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 3.459 1.716 7.681 1.00 0.00 H new ATOM 331 N CYS A 25 2.006 2.157 2.277 1.00 0.00 N ATOM 332 CA CYS A 25 2.341 2.340 0.837 1.00 0.00 C ATOM 333 C CYS A 25 3.830 2.656 0.683 1.00 0.00 C ATOM 334 O CYS A 25 4.502 2.756 1.696 1.00 0.00 O ATOM 335 CB CYS A 25 1.491 3.521 0.377 1.00 0.00 C ATOM 336 SG CYS A 25 -0.069 2.985 -0.403 1.00 0.00 S ATOM 337 OXT CYS A 25 4.274 2.790 -0.445 1.00 0.00 O ATOM 0 H CYS A 25 1.983 3.014 2.830 1.00 0.00 H new ATOM 0 HA CYS A 25 2.141 1.445 0.248 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.267 4.160 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.061 4.123 -0.331 1.00 0.00 H new