USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 194 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 6 TYR OH : rot -127:sc= -1.01 USER MOD Single : A 9 THR OG1 : rot -15:sc= 0.104! USER MOD Single : A 10 ASN : amide:sc=-0.00957 X(o=-0.0096,f=-0.0096) USER MOD Single : A 13 LYS NZ :NH3+ -140:sc= -5.56! (180deg=-6.7!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc=0.000433 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.104 K(o=-0.1,f=-3.7!) USER MOD Single : A 37 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.174) USER MOD Single : A 38 ASN : amide:sc= -6.27! K(o=-6.3!,f=-2.4) USER MOD ----------------------------------------------------------------- ATOM 53 N CYS A 5 11.638 -5.934 -2.651 1.00 0.00 N ATOM 54 CA CYS A 5 10.458 -6.547 -3.358 1.00 0.00 C ATOM 55 C CYS A 5 10.878 -7.808 -4.109 1.00 0.00 C ATOM 56 O CYS A 5 12.012 -7.956 -4.523 1.00 0.00 O ATOM 57 CB CYS A 5 9.936 -5.487 -4.340 1.00 0.00 C ATOM 58 SG CYS A 5 8.308 -5.995 -4.962 1.00 0.00 S ATOM 0 HA CYS A 5 9.685 -6.838 -2.647 1.00 0.00 H new ATOM 0 HB2 CYS A 5 9.863 -4.519 -3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 5 10.634 -5.368 -5.169 1.00 0.00 H new ATOM 63 N TYR A 6 9.957 -8.713 -4.287 1.00 0.00 N ATOM 64 CA TYR A 6 10.267 -9.979 -5.016 1.00 0.00 C ATOM 65 C TYR A 6 9.118 -10.285 -5.978 1.00 0.00 C ATOM 66 O TYR A 6 8.061 -9.683 -5.890 1.00 0.00 O ATOM 67 CB TYR A 6 10.449 -11.060 -3.930 1.00 0.00 C ATOM 68 CG TYR A 6 9.141 -11.446 -3.291 1.00 0.00 C ATOM 69 CD1 TYR A 6 8.362 -12.449 -3.866 1.00 0.00 C ATOM 70 CD2 TYR A 6 8.726 -10.821 -2.115 1.00 0.00 C ATOM 71 CE1 TYR A 6 7.159 -12.830 -3.264 1.00 0.00 C ATOM 72 CE2 TYR A 6 7.520 -11.197 -1.511 1.00 0.00 C ATOM 73 CZ TYR A 6 6.734 -12.202 -2.088 1.00 0.00 C ATOM 74 OH TYR A 6 5.547 -12.577 -1.494 1.00 0.00 O ATOM 0 H TYR A 6 8.995 -8.631 -3.957 1.00 0.00 H new ATOM 0 HA TYR A 6 11.172 -9.922 -5.622 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.911 -11.943 -4.372 1.00 0.00 H new ATOM 0 HB3 TYR A 6 11.132 -10.693 -3.164 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.688 -12.931 -4.776 1.00 0.00 H new ATOM 0 HD2 TYR A 6 9.335 -10.047 -1.671 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.557 -13.610 -3.707 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.197 -10.713 -0.602 1.00 0.00 H new ATOM 0 HH TYR A 6 4.985 -11.786 -1.358 1.00 0.00 H new ATOM 84 N GLU A 7 9.308 -11.173 -6.917 1.00 0.00 N ATOM 85 CA GLU A 7 8.207 -11.439 -7.885 1.00 0.00 C ATOM 86 C GLU A 7 7.809 -12.912 -7.881 1.00 0.00 C ATOM 87 O GLU A 7 8.613 -13.791 -7.637 1.00 0.00 O ATOM 88 CB GLU A 7 8.792 -11.034 -9.245 1.00 0.00 C ATOM 89 CG GLU A 7 9.707 -12.112 -9.805 1.00 0.00 C ATOM 90 CD GLU A 7 10.570 -11.521 -10.920 1.00 0.00 C ATOM 91 OE1 GLU A 7 10.007 -11.091 -11.913 1.00 0.00 O ATOM 92 OE2 GLU A 7 11.780 -11.509 -10.764 1.00 0.00 O ATOM 0 H GLU A 7 10.161 -11.716 -7.054 1.00 0.00 H new ATOM 0 HA GLU A 7 7.300 -10.887 -7.638 1.00 0.00 H new ATOM 0 HB2 GLU A 7 7.981 -10.843 -9.948 1.00 0.00 H new ATOM 0 HB3 GLU A 7 9.348 -10.103 -9.139 1.00 0.00 H new ATOM 0 HG2 GLU A 7 10.341 -12.513 -9.014 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.115 -12.942 -10.190 1.00 0.00 H new ATOM 99 N GLY A 8 6.563 -13.177 -8.166 1.00 0.00 N ATOM 100 CA GLY A 8 6.087 -14.587 -8.198 1.00 0.00 C ATOM 101 C GLY A 8 4.580 -14.679 -7.924 1.00 0.00 C ATOM 102 O GLY A 8 3.774 -14.155 -8.668 1.00 0.00 O ATOM 0 H GLY A 8 5.854 -12.475 -8.378 1.00 0.00 H new ATOM 0 HA2 GLY A 8 6.308 -15.025 -9.172 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.629 -15.172 -7.455 1.00 0.00 H new ATOM 106 N THR A 9 4.192 -15.384 -6.887 1.00 0.00 N ATOM 107 CA THR A 9 2.743 -15.558 -6.594 1.00 0.00 C ATOM 108 C THR A 9 2.502 -15.842 -5.089 1.00 0.00 C ATOM 109 O THR A 9 1.500 -16.427 -4.727 1.00 0.00 O ATOM 110 CB THR A 9 2.401 -16.807 -7.394 1.00 0.00 C ATOM 111 OG1 THR A 9 2.657 -16.569 -8.772 1.00 0.00 O ATOM 112 CG2 THR A 9 0.929 -17.198 -7.206 1.00 0.00 C ATOM 0 H THR A 9 4.823 -15.846 -6.232 1.00 0.00 H new ATOM 0 HA THR A 9 2.153 -14.676 -6.841 1.00 0.00 H new ATOM 0 HB THR A 9 3.022 -17.628 -7.034 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.754 -15.606 -8.925 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.713 -18.093 -7.789 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.737 -17.396 -6.152 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.290 -16.382 -7.544 1.00 0.00 H new ATOM 120 N ASN A 10 3.423 -15.495 -4.213 1.00 0.00 N ATOM 121 CA ASN A 10 3.224 -15.830 -2.756 1.00 0.00 C ATOM 122 C ASN A 10 2.200 -14.940 -2.061 1.00 0.00 C ATOM 123 O ASN A 10 1.743 -15.241 -0.974 1.00 0.00 O ATOM 124 CB ASN A 10 4.597 -15.668 -2.126 1.00 0.00 C ATOM 125 CG ASN A 10 4.591 -16.280 -0.715 1.00 0.00 C ATOM 126 OD1 ASN A 10 4.635 -17.485 -0.574 1.00 0.00 O ATOM 127 ND2 ASN A 10 4.515 -15.507 0.344 1.00 0.00 N ATOM 0 H ASN A 10 4.289 -15.004 -4.436 1.00 0.00 H new ATOM 0 HA ASN A 10 2.822 -16.838 -2.651 1.00 0.00 H new ATOM 0 HB2 ASN A 10 5.351 -16.157 -2.742 1.00 0.00 H new ATOM 0 HB3 ASN A 10 4.863 -14.612 -2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 10 4.493 -15.920 1.276 1.00 0.00 H new ATOM 0 HD22 ASN A 10 4.478 -14.494 0.234 1.00 0.00 H new ATOM 134 N CYS A 11 1.818 -13.881 -2.674 1.00 0.00 N ATOM 135 CA CYS A 11 0.790 -12.989 -2.056 1.00 0.00 C ATOM 136 C CYS A 11 -0.371 -12.835 -2.993 1.00 0.00 C ATOM 137 O CYS A 11 -1.098 -11.861 -2.958 1.00 0.00 O ATOM 138 CB CYS A 11 1.484 -11.653 -1.794 1.00 0.00 C ATOM 139 SG CYS A 11 2.510 -11.774 -0.304 1.00 0.00 S ATOM 0 H CYS A 11 2.166 -13.578 -3.584 1.00 0.00 H new ATOM 0 HA CYS A 11 0.395 -13.397 -1.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.101 -11.379 -2.650 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.741 -10.865 -1.672 1.00 0.00 H new ATOM 144 N GLY A 12 -0.556 -13.799 -3.831 1.00 0.00 N ATOM 145 CA GLY A 12 -1.684 -13.714 -4.770 1.00 0.00 C ATOM 146 C GLY A 12 -1.366 -12.685 -5.854 1.00 0.00 C ATOM 147 O GLY A 12 -2.243 -12.198 -6.539 1.00 0.00 O ATOM 0 H GLY A 12 0.021 -14.637 -3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.870 -14.689 -5.222 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.593 -13.430 -4.239 1.00 0.00 H new ATOM 151 N LYS A 13 -0.115 -12.336 -5.995 1.00 0.00 N ATOM 152 CA LYS A 13 0.273 -11.326 -7.009 1.00 0.00 C ATOM 153 C LYS A 13 0.526 -11.981 -8.355 1.00 0.00 C ATOM 154 O LYS A 13 1.546 -11.801 -8.987 1.00 0.00 O ATOM 155 CB LYS A 13 1.524 -10.701 -6.441 1.00 0.00 C ATOM 156 CG LYS A 13 2.726 -11.634 -6.617 1.00 0.00 C ATOM 157 CD LYS A 13 3.834 -11.210 -5.670 1.00 0.00 C ATOM 158 CE LYS A 13 4.708 -12.413 -5.320 1.00 0.00 C ATOM 159 NZ LYS A 13 6.085 -11.997 -5.695 1.00 0.00 N ATOM 0 H LYS A 13 0.657 -12.713 -5.445 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.505 -10.585 -7.193 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.719 -9.751 -6.938 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.379 -10.483 -5.383 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.434 -12.664 -6.415 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.080 -11.600 -7.647 1.00 0.00 H new ATOM 0 HD2 LYS A 13 4.441 -10.431 -6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.406 -10.784 -4.763 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.642 -12.656 -4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.398 -13.302 -5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.582 -12.798 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.037 -11.207 -6.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.600 -11.695 -4.844 1.00 0.00 H new ATOM 173 N VAL A 14 -0.428 -12.724 -8.795 1.00 0.00 N ATOM 174 CA VAL A 14 -0.309 -13.395 -10.122 1.00 0.00 C ATOM 175 C VAL A 14 -0.309 -12.319 -11.215 1.00 0.00 C ATOM 176 O VAL A 14 -1.325 -11.707 -11.489 1.00 0.00 O ATOM 177 CB VAL A 14 -1.549 -14.296 -10.223 1.00 0.00 C ATOM 178 CG1 VAL A 14 -1.737 -14.777 -11.668 1.00 0.00 C ATOM 179 CG2 VAL A 14 -1.390 -15.516 -9.304 1.00 0.00 C ATOM 0 H VAL A 14 -1.299 -12.905 -8.296 1.00 0.00 H new ATOM 0 HA VAL A 14 0.605 -13.977 -10.237 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.421 -13.719 -9.916 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.619 -15.415 -11.727 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.867 -13.916 -12.324 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -0.859 -15.342 -11.981 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.274 -16.149 -9.383 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -0.509 -16.084 -9.603 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.273 -15.182 -8.273 1.00 0.00 H new ATOM 189 N GLY A 15 0.817 -12.070 -11.837 1.00 0.00 N ATOM 190 CA GLY A 15 0.855 -11.015 -12.904 1.00 0.00 C ATOM 191 C GLY A 15 1.447 -9.713 -12.338 1.00 0.00 C ATOM 192 O GLY A 15 1.930 -8.880 -13.080 1.00 0.00 O ATOM 0 H GLY A 15 1.703 -12.543 -11.657 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.454 -11.360 -13.747 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.151 -10.832 -13.282 1.00 0.00 H new ATOM 196 N LYS A 16 1.431 -9.530 -11.037 1.00 0.00 N ATOM 197 CA LYS A 16 2.013 -8.282 -10.456 1.00 0.00 C ATOM 198 C LYS A 16 3.176 -8.658 -9.511 1.00 0.00 C ATOM 199 O LYS A 16 3.902 -9.591 -9.797 1.00 0.00 O ATOM 200 CB LYS A 16 0.869 -7.588 -9.727 1.00 0.00 C ATOM 201 CG LYS A 16 -0.323 -7.379 -10.676 1.00 0.00 C ATOM 202 CD LYS A 16 -1.478 -6.721 -9.911 1.00 0.00 C ATOM 203 CE LYS A 16 -2.223 -7.785 -9.102 1.00 0.00 C ATOM 204 NZ LYS A 16 -2.580 -7.113 -7.821 1.00 0.00 N ATOM 0 H LYS A 16 1.043 -10.187 -10.360 1.00 0.00 H new ATOM 0 HA LYS A 16 2.429 -7.613 -11.209 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.559 -8.186 -8.870 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.206 -6.627 -9.339 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.026 -6.752 -11.517 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.645 -8.335 -11.089 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.094 -5.946 -9.247 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.160 -6.235 -10.608 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.113 -8.130 -9.628 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.596 -8.660 -8.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.095 -7.780 -7.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.713 -6.801 -7.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.182 -6.288 -8.018 1.00 0.00 H new ATOM 218 N TYR A 17 3.398 -7.966 -8.400 1.00 0.00 N ATOM 219 CA TYR A 17 4.551 -8.360 -7.524 1.00 0.00 C ATOM 220 C TYR A 17 4.215 -8.105 -6.034 1.00 0.00 C ATOM 221 O TYR A 17 3.153 -7.595 -5.726 1.00 0.00 O ATOM 222 CB TYR A 17 5.722 -7.498 -7.981 1.00 0.00 C ATOM 223 CG TYR A 17 5.814 -7.494 -9.491 1.00 0.00 C ATOM 224 CD1 TYR A 17 5.077 -6.592 -10.271 1.00 0.00 C ATOM 225 CD2 TYR A 17 6.650 -8.417 -10.104 1.00 0.00 C ATOM 226 CE1 TYR A 17 5.192 -6.629 -11.668 1.00 0.00 C ATOM 227 CE2 TYR A 17 6.768 -8.457 -11.488 1.00 0.00 C ATOM 228 CZ TYR A 17 6.039 -7.563 -12.277 1.00 0.00 C ATOM 229 OH TYR A 17 6.153 -7.601 -13.652 1.00 0.00 O ATOM 0 H TYR A 17 2.846 -7.172 -8.077 1.00 0.00 H new ATOM 0 HA TYR A 17 4.783 -9.422 -7.608 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.597 -6.479 -7.615 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.650 -7.878 -7.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 4.424 -5.873 -9.799 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.215 -9.111 -9.499 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.627 -5.937 -12.275 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.423 -9.179 -11.954 1.00 0.00 H new ATOM 0 HH TYR A 17 6.783 -8.307 -13.909 1.00 0.00 H new ATOM 239 N CYS A 18 5.093 -8.456 -5.095 1.00 0.00 N ATOM 240 CA CYS A 18 4.761 -8.230 -3.653 1.00 0.00 C ATOM 241 C CYS A 18 5.965 -7.662 -2.903 1.00 0.00 C ATOM 242 O CYS A 18 7.083 -7.723 -3.367 1.00 0.00 O ATOM 243 CB CYS A 18 4.409 -9.621 -3.106 1.00 0.00 C ATOM 244 SG CYS A 18 2.838 -10.164 -3.812 1.00 0.00 S ATOM 0 H CYS A 18 6.003 -8.880 -5.274 1.00 0.00 H new ATOM 0 HA CYS A 18 3.947 -7.515 -3.532 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.197 -10.332 -3.355 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.340 -9.589 -2.019 1.00 0.00 H new ATOM 249 N CYS A 19 5.737 -7.108 -1.744 1.00 0.00 N ATOM 250 CA CYS A 19 6.854 -6.535 -0.955 1.00 0.00 C ATOM 251 C CYS A 19 6.784 -6.991 0.513 1.00 0.00 C ATOM 252 O CYS A 19 5.776 -6.816 1.185 1.00 0.00 O ATOM 253 CB CYS A 19 6.688 -5.019 -1.079 1.00 0.00 C ATOM 254 SG CYS A 19 4.943 -4.589 -0.918 1.00 0.00 S ATOM 0 H CYS A 19 4.817 -7.029 -1.310 1.00 0.00 H new ATOM 0 HA CYS A 19 7.826 -6.865 -1.320 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.270 -4.515 -0.308 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.070 -4.678 -2.041 1.00 0.00 H new ATOM 353 N CYS A 26 3.571 -9.003 3.252 1.00 0.00 N ATOM 354 CA CYS A 26 2.866 -9.563 2.050 1.00 0.00 C ATOM 355 C CYS A 26 1.929 -8.504 1.453 1.00 0.00 C ATOM 356 O CYS A 26 0.725 -8.669 1.429 1.00 0.00 O ATOM 357 CB CYS A 26 2.057 -10.770 2.566 1.00 0.00 C ATOM 358 SG CYS A 26 1.163 -11.551 1.193 1.00 0.00 S ATOM 0 HA CYS A 26 3.565 -9.857 1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 26 2.725 -11.493 3.034 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.352 -10.445 3.332 1.00 0.00 H new ATOM 363 N VAL A 27 2.478 -7.416 0.963 1.00 0.00 N ATOM 364 CA VAL A 27 1.618 -6.351 0.359 1.00 0.00 C ATOM 365 C VAL A 27 1.947 -6.260 -1.127 1.00 0.00 C ATOM 366 O VAL A 27 3.066 -6.004 -1.500 1.00 0.00 O ATOM 367 CB VAL A 27 2.009 -5.061 1.076 1.00 0.00 C ATOM 368 CG1 VAL A 27 1.187 -3.904 0.510 1.00 0.00 C ATOM 369 CG2 VAL A 27 1.727 -5.205 2.572 1.00 0.00 C ATOM 0 H VAL A 27 3.479 -7.222 0.956 1.00 0.00 H new ATOM 0 HA VAL A 27 0.551 -6.548 0.462 1.00 0.00 H new ATOM 0 HB VAL A 27 3.070 -4.864 0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.462 -2.980 1.018 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.386 -3.804 -0.557 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.126 -4.102 0.665 1.00 0.00 H new ATOM 0 HG21 VAL A 27 2.006 -4.285 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.665 -5.399 2.725 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.309 -6.035 2.974 1.00 0.00 H new ATOM 379 N CYS A 28 0.995 -6.520 -1.981 1.00 0.00 N ATOM 380 CA CYS A 28 1.311 -6.515 -3.437 1.00 0.00 C ATOM 381 C CYS A 28 0.572 -5.434 -4.215 1.00 0.00 C ATOM 382 O CYS A 28 -0.419 -4.882 -3.778 1.00 0.00 O ATOM 383 CB CYS A 28 0.862 -7.901 -3.903 1.00 0.00 C ATOM 384 SG CYS A 28 1.465 -9.149 -2.746 1.00 0.00 S ATOM 0 H CYS A 28 0.027 -6.732 -1.739 1.00 0.00 H new ATOM 0 HA CYS A 28 2.366 -6.302 -3.609 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.226 -7.941 -3.964 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.245 -8.102 -4.904 1.00 0.00 H new ATOM 389 N TYR A 29 1.075 -5.141 -5.387 1.00 0.00 N ATOM 390 CA TYR A 29 0.461 -4.113 -6.254 1.00 0.00 C ATOM 391 C TYR A 29 0.701 -4.482 -7.710 1.00 0.00 C ATOM 392 O TYR A 29 1.390 -5.436 -7.996 1.00 0.00 O ATOM 393 CB TYR A 29 1.221 -2.843 -5.989 1.00 0.00 C ATOM 394 CG TYR A 29 1.054 -2.391 -4.583 1.00 0.00 C ATOM 395 CD1 TYR A 29 1.832 -2.957 -3.589 1.00 0.00 C ATOM 396 CD2 TYR A 29 0.157 -1.370 -4.291 1.00 0.00 C ATOM 397 CE1 TYR A 29 1.717 -2.507 -2.279 1.00 0.00 C ATOM 398 CE2 TYR A 29 0.030 -0.912 -2.984 1.00 0.00 C ATOM 399 CZ TYR A 29 0.813 -1.480 -1.967 1.00 0.00 C ATOM 400 OH TYR A 29 0.696 -1.029 -0.668 1.00 0.00 O ATOM 0 H TYR A 29 1.904 -5.586 -5.780 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.608 -4.021 -6.061 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.279 -3.001 -6.198 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.875 -2.063 -6.667 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.528 -3.747 -3.830 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.440 -0.933 -5.078 1.00 0.00 H new ATOM 0 HE1 TYR A 29 2.323 -2.948 -1.501 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.669 -0.122 -2.752 1.00 0.00 H new ATOM 0 HH TYR A 29 0.026 -0.315 -0.629 1.00 0.00 H new ATOM 410 N ASP A 30 0.172 -3.728 -8.633 1.00 0.00 N ATOM 411 CA ASP A 30 0.413 -4.047 -10.062 1.00 0.00 C ATOM 412 C ASP A 30 1.764 -3.508 -10.545 1.00 0.00 C ATOM 413 O ASP A 30 2.493 -4.188 -11.242 1.00 0.00 O ATOM 414 CB ASP A 30 -0.751 -3.423 -10.818 1.00 0.00 C ATOM 415 CG ASP A 30 -0.551 -1.911 -10.967 1.00 0.00 C ATOM 416 OD1 ASP A 30 -0.887 -1.195 -10.037 1.00 0.00 O ATOM 417 OD2 ASP A 30 -0.066 -1.496 -12.006 1.00 0.00 O ATOM 0 H ASP A 30 -0.413 -2.911 -8.459 1.00 0.00 H new ATOM 0 HA ASP A 30 0.463 -5.123 -10.228 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -0.840 -3.882 -11.803 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.683 -3.621 -10.289 1.00 0.00 H new ATOM 422 N SER A 31 2.114 -2.306 -10.178 1.00 0.00 N ATOM 423 CA SER A 31 3.437 -1.758 -10.625 1.00 0.00 C ATOM 424 C SER A 31 4.528 -2.308 -9.707 1.00 0.00 C ATOM 425 O SER A 31 4.515 -2.022 -8.533 1.00 0.00 O ATOM 426 CB SER A 31 3.321 -0.245 -10.506 1.00 0.00 C ATOM 427 OG SER A 31 2.036 0.164 -10.955 1.00 0.00 O ATOM 0 H SER A 31 1.554 -1.683 -9.596 1.00 0.00 H new ATOM 0 HA SER A 31 3.692 -2.039 -11.647 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.472 0.063 -9.471 1.00 0.00 H new ATOM 0 HB3 SER A 31 4.097 0.239 -11.099 1.00 0.00 H new ATOM 0 HG SER A 31 1.957 1.138 -10.878 1.00 0.00 H new ATOM 433 N LYS A 32 5.472 -3.096 -10.192 1.00 0.00 N ATOM 434 CA LYS A 32 6.522 -3.610 -9.253 1.00 0.00 C ATOM 435 C LYS A 32 7.057 -2.390 -8.484 1.00 0.00 C ATOM 436 O LYS A 32 7.335 -2.442 -7.300 1.00 0.00 O ATOM 437 CB LYS A 32 7.602 -4.303 -10.134 1.00 0.00 C ATOM 438 CG LYS A 32 8.534 -3.281 -10.803 1.00 0.00 C ATOM 439 CD LYS A 32 9.795 -4.006 -11.316 1.00 0.00 C ATOM 440 CE LYS A 32 9.465 -4.712 -12.645 1.00 0.00 C ATOM 441 NZ LYS A 32 10.766 -5.260 -13.120 1.00 0.00 N ATOM 0 H LYS A 32 5.557 -3.394 -11.164 1.00 0.00 H new ATOM 0 HA LYS A 32 6.163 -4.337 -8.525 1.00 0.00 H new ATOM 0 HB2 LYS A 32 8.191 -4.984 -9.519 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.114 -4.906 -10.900 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.021 -2.789 -11.629 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.811 -2.503 -10.092 1.00 0.00 H new ATOM 0 HD2 LYS A 32 10.606 -3.293 -11.461 1.00 0.00 H new ATOM 0 HD3 LYS A 32 10.137 -4.733 -10.579 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.731 -5.505 -12.500 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.042 -4.015 -13.368 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.625 -5.757 -14.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.442 -4.481 -13.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.141 -5.925 -12.414 1.00 0.00 H new ATOM 455 N ALA A 33 7.135 -1.266 -9.153 1.00 0.00 N ATOM 456 CA ALA A 33 7.558 -0.027 -8.484 1.00 0.00 C ATOM 457 C ALA A 33 6.600 0.274 -7.340 1.00 0.00 C ATOM 458 O ALA A 33 7.025 0.574 -6.258 1.00 0.00 O ATOM 459 CB ALA A 33 7.457 1.062 -9.551 1.00 0.00 C ATOM 0 H ALA A 33 6.918 -1.167 -10.145 1.00 0.00 H new ATOM 0 HA ALA A 33 8.565 -0.096 -8.072 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.758 2.019 -9.124 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.112 0.815 -10.386 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.428 1.130 -9.905 1.00 0.00 H new ATOM 465 N ILE A 34 5.298 0.186 -7.550 1.00 0.00 N ATOM 466 CA ILE A 34 4.374 0.463 -6.436 1.00 0.00 C ATOM 467 C ILE A 34 4.680 -0.473 -5.283 1.00 0.00 C ATOM 468 O ILE A 34 4.454 -0.174 -4.132 1.00 0.00 O ATOM 469 CB ILE A 34 3.013 0.245 -7.027 1.00 0.00 C ATOM 470 CG1 ILE A 34 2.635 1.476 -7.848 1.00 0.00 C ATOM 471 CG2 ILE A 34 1.987 0.049 -5.914 1.00 0.00 C ATOM 472 CD1 ILE A 34 1.131 1.472 -8.057 1.00 0.00 C ATOM 0 H ILE A 34 4.859 -0.063 -8.437 1.00 0.00 H new ATOM 0 HA ILE A 34 4.457 1.469 -6.024 1.00 0.00 H new ATOM 0 HB ILE A 34 3.026 -0.643 -7.659 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.943 2.385 -7.332 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.151 1.464 -8.808 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.001 -0.109 -6.352 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.261 -0.819 -5.315 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.965 0.935 -5.279 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.843 2.345 -8.642 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.840 0.566 -8.589 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.629 1.502 -7.090 1.00 0.00 H new ATOM 484 N CYS A 35 5.231 -1.590 -5.601 1.00 0.00 N ATOM 485 CA CYS A 35 5.612 -2.555 -4.526 1.00 0.00 C ATOM 486 C CYS A 35 6.623 -1.840 -3.643 1.00 0.00 C ATOM 487 O CYS A 35 6.340 -1.506 -2.523 1.00 0.00 O ATOM 488 CB CYS A 35 6.263 -3.768 -5.209 1.00 0.00 C ATOM 489 SG CYS A 35 6.977 -4.857 -3.947 1.00 0.00 S ATOM 0 H CYS A 35 5.440 -1.890 -6.553 1.00 0.00 H new ATOM 0 HA CYS A 35 4.762 -2.888 -3.931 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.522 -4.310 -5.796 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.038 -3.438 -5.901 1.00 0.00 H new ATOM 494 N ASN A 36 7.788 -1.560 -4.151 1.00 0.00 N ATOM 495 CA ASN A 36 8.785 -0.814 -3.312 1.00 0.00 C ATOM 496 C ASN A 36 8.183 0.511 -2.787 1.00 0.00 C ATOM 497 O ASN A 36 8.223 0.808 -1.609 1.00 0.00 O ATOM 498 CB ASN A 36 9.959 -0.523 -4.264 1.00 0.00 C ATOM 499 CG ASN A 36 10.669 -1.834 -4.611 1.00 0.00 C ATOM 500 OD1 ASN A 36 10.154 -2.635 -5.365 1.00 0.00 O ATOM 501 ND2 ASN A 36 11.839 -2.091 -4.089 1.00 0.00 N ATOM 0 H ASN A 36 8.097 -1.806 -5.091 1.00 0.00 H new ATOM 0 HA ASN A 36 9.089 -1.387 -2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.595 -0.042 -5.172 1.00 0.00 H new ATOM 0 HB3 ASN A 36 10.659 0.169 -3.796 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.318 -2.963 -4.315 1.00 0.00 H new ATOM 0 HD22 ASN A 36 12.273 -1.420 -3.456 1.00 0.00 H new ATOM 508 N LYS A 37 7.672 1.312 -3.678 1.00 0.00 N ATOM 509 CA LYS A 37 7.096 2.651 -3.330 1.00 0.00 C ATOM 510 C LYS A 37 5.870 2.619 -2.395 1.00 0.00 C ATOM 511 O LYS A 37 5.967 2.906 -1.219 1.00 0.00 O ATOM 512 CB LYS A 37 6.696 3.234 -4.684 1.00 0.00 C ATOM 513 CG LYS A 37 6.437 4.742 -4.559 1.00 0.00 C ATOM 514 CD LYS A 37 5.076 4.988 -3.898 1.00 0.00 C ATOM 515 CE LYS A 37 4.474 6.297 -4.427 1.00 0.00 C ATOM 516 NZ LYS A 37 5.330 7.374 -3.856 1.00 0.00 N ATOM 0 H LYS A 37 7.626 1.089 -4.672 1.00 0.00 H new ATOM 0 HA LYS A 37 7.830 3.232 -2.771 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.486 3.053 -5.413 1.00 0.00 H new ATOM 0 HB3 LYS A 37 5.801 2.734 -5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 37 7.226 5.207 -3.969 1.00 0.00 H new ATOM 0 HG3 LYS A 37 6.461 5.206 -5.545 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.403 4.156 -4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.191 5.040 -2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 37 4.482 6.323 -5.517 1.00 0.00 H new ATOM 0 HE3 LYS A 37 3.436 6.409 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.863 8.294 -3.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 5.477 7.200 -2.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.249 7.381 -4.342 1.00 0.00 H new ATOM 530 N ASN A 38 4.704 2.337 -2.935 1.00 0.00 N ATOM 531 CA ASN A 38 3.459 2.352 -2.147 1.00 0.00 C ATOM 532 C ASN A 38 3.473 1.364 -1.008 1.00 0.00 C ATOM 533 O ASN A 38 2.810 1.551 -0.006 1.00 0.00 O ATOM 534 CB ASN A 38 2.421 1.988 -3.167 1.00 0.00 C ATOM 535 CG ASN A 38 2.086 3.210 -4.014 1.00 0.00 C ATOM 536 OD1 ASN A 38 1.372 4.092 -3.582 1.00 0.00 O ATOM 537 ND2 ASN A 38 2.621 3.318 -5.189 1.00 0.00 N ATOM 0 H ASN A 38 4.577 2.092 -3.917 1.00 0.00 H new ATOM 0 HA ASN A 38 3.287 3.312 -1.661 1.00 0.00 H new ATOM 0 HB2 ASN A 38 2.788 1.182 -3.802 1.00 0.00 H new ATOM 0 HB3 ASN A 38 1.523 1.619 -2.671 1.00 0.00 H new ATOM 0 HD21 ASN A 38 2.443 4.147 -5.756 1.00 0.00 H new ATOM 0 HD22 ASN A 38 3.220 2.574 -5.547 1.00 0.00 H new ATOM 544 N CYS A 39 4.194 0.309 -1.157 1.00 0.00 N ATOM 545 CA CYS A 39 4.214 -0.712 -0.055 1.00 0.00 C ATOM 546 C CYS A 39 4.471 -0.058 1.308 1.00 0.00 C ATOM 547 O CYS A 39 4.021 -0.540 2.329 1.00 0.00 O ATOM 548 CB CYS A 39 5.351 -1.663 -0.370 1.00 0.00 C ATOM 549 SG CYS A 39 4.852 -2.744 -1.728 1.00 0.00 S ATOM 0 H CYS A 39 4.768 0.094 -1.972 1.00 0.00 H new ATOM 0 HA CYS A 39 3.252 -1.221 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.246 -1.103 -0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 39 5.602 -2.255 0.510 1.00 0.00 H new