USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=4 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 1 VAL N :NH3+ -174:sc= -0.799 (180deg=-0.88) USER MOD Single : A 2 SER OG : rot 110:sc= 0.723 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 112:sc= 0.379 USER MOD Single : A 13 GLN : amide:sc= -1.02 K(o=-1,f=-0.36) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.959 0.146 -0.644 1.00 1.00 N ATOM 2 CA VAL A 1 1.851 0.158 -1.846 1.00 1.00 C ATOM 3 C VAL A 1 3.310 0.330 -1.406 1.00 1.00 C ATOM 4 O VAL A 1 3.597 0.989 -0.421 1.00 1.00 O ATOM 5 CB VAL A 1 1.461 1.312 -2.789 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.010 1.199 -3.170 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.707 2.658 -2.098 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.015 -0.072 -0.937 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.289 -0.577 0.026 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.982 1.079 -0.185 1.00 1.00 H new ATOM 0 HA VAL A 1 1.738 -0.788 -2.376 1.00 1.00 H new ATOM 0 HB VAL A 1 2.072 1.251 -3.689 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.277 2.019 -3.837 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.183 0.249 -3.676 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.624 1.248 -2.270 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.429 3.469 -2.771 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.105 2.717 -1.191 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.762 2.747 -1.840 1.00 1.00 H new ATOM 19 N SER A 2 4.235 -0.245 -2.135 1.00 1.00 N ATOM 20 CA SER A 2 5.676 -0.114 -1.772 1.00 1.00 C ATOM 21 C SER A 2 6.210 1.231 -2.242 1.00 1.00 C ATOM 22 O SER A 2 5.803 1.755 -3.266 1.00 1.00 O ATOM 23 CB SER A 2 6.492 -1.232 -2.442 1.00 1.00 C ATOM 24 OG SER A 2 7.853 -0.812 -2.594 1.00 1.00 O ATOM 0 H SER A 2 4.050 -0.802 -2.970 1.00 1.00 H new ATOM 0 HA SER A 2 5.769 -0.190 -0.689 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.446 -2.139 -1.840 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.065 -1.474 -3.415 1.00 1.00 H new ATOM 0 HG SER A 2 8.423 -1.322 -1.981 1.00 1.00 H new ATOM 30 N CYS A 3 7.145 1.779 -1.513 1.00 1.00 N ATOM 31 CA CYS A 3 7.755 3.069 -1.909 1.00 1.00 C ATOM 32 C CYS A 3 9.232 2.822 -2.250 1.00 1.00 C ATOM 33 O CYS A 3 10.072 3.692 -2.105 1.00 1.00 O ATOM 34 CB CYS A 3 7.620 4.082 -0.765 1.00 1.00 C ATOM 35 SG CYS A 3 5.956 3.978 -0.059 1.00 1.00 S ATOM 0 H CYS A 3 7.513 1.378 -0.650 1.00 1.00 H new ATOM 0 HA CYS A 3 7.246 3.479 -2.781 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.366 3.880 0.004 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.808 5.090 -1.134 1.00 1.00 H new ATOM 40 N GLU A 4 9.537 1.629 -2.716 1.00 1.00 N ATOM 41 CA GLU A 4 10.936 1.283 -3.086 1.00 1.00 C ATOM 42 C GLU A 4 10.923 0.438 -4.366 1.00 1.00 C ATOM 43 O GLU A 4 11.487 0.820 -5.376 1.00 1.00 O ATOM 44 CB GLU A 4 11.596 0.493 -1.950 1.00 1.00 C ATOM 45 CG GLU A 4 12.070 1.455 -0.856 1.00 1.00 C ATOM 46 CD GLU A 4 13.302 2.226 -1.338 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.395 1.697 -1.216 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.133 3.338 -1.819 1.00 1.00 O ATOM 0 H GLU A 4 8.862 0.877 -2.854 1.00 1.00 H new ATOM 0 HA GLU A 4 11.504 2.197 -3.256 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.888 -0.224 -1.535 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.440 -0.079 -2.335 1.00 1.00 H new ATOM 0 HG2 GLU A 4 11.271 2.151 -0.601 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.310 0.899 0.050 1.00 1.00 H new ATOM 55 N ASP A 5 10.264 -0.692 -4.331 1.00 1.00 N ATOM 56 CA ASP A 5 10.190 -1.562 -5.543 1.00 1.00 C ATOM 57 C ASP A 5 9.265 -0.917 -6.583 1.00 1.00 C ATOM 58 O ASP A 5 9.500 -1.018 -7.771 1.00 1.00 O ATOM 59 CB ASP A 5 9.646 -2.942 -5.160 1.00 1.00 C ATOM 60 CG ASP A 5 10.266 -4.009 -6.069 1.00 1.00 C ATOM 61 OD1 ASP A 5 9.784 -4.170 -7.179 1.00 1.00 O ATOM 62 OD2 ASP A 5 11.217 -4.644 -5.641 1.00 1.00 O ATOM 0 H ASP A 5 9.772 -1.051 -3.512 1.00 1.00 H new ATOM 0 HA ASP A 5 11.189 -1.674 -5.965 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.878 -3.159 -4.117 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.560 -2.955 -5.255 1.00 1.00 H new ATOM 67 N CYS A 6 8.217 -0.250 -6.140 1.00 1.00 N ATOM 68 CA CYS A 6 7.274 0.405 -7.095 1.00 1.00 C ATOM 69 C CYS A 6 8.040 1.430 -7.958 1.00 1.00 C ATOM 70 O CYS A 6 7.974 1.361 -9.171 1.00 1.00 O ATOM 71 CB CYS A 6 6.148 1.100 -6.322 1.00 1.00 C ATOM 72 SG CYS A 6 5.242 2.204 -7.431 1.00 1.00 S ATOM 0 H CYS A 6 7.980 -0.135 -5.155 1.00 1.00 H new ATOM 0 HA CYS A 6 6.836 -0.351 -7.746 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.471 0.357 -5.899 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.562 1.666 -5.487 1.00 1.00 H new ATOM 77 N PRO A 7 8.761 2.338 -7.318 1.00 1.00 N ATOM 78 CA PRO A 7 9.559 3.358 -8.031 1.00 1.00 C ATOM 79 C PRO A 7 10.786 2.713 -8.691 1.00 1.00 C ATOM 80 O PRO A 7 11.223 3.144 -9.742 1.00 1.00 O ATOM 81 CB PRO A 7 9.957 4.350 -6.936 1.00 1.00 C ATOM 82 CG PRO A 7 9.847 3.586 -5.600 1.00 1.00 C ATOM 83 CD PRO A 7 8.857 2.430 -5.843 1.00 1.00 C ATOM 0 HA PRO A 7 9.012 3.844 -8.839 1.00 1.00 H new ATOM 0 HB2 PRO A 7 10.972 4.716 -7.093 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.300 5.220 -6.942 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.820 3.206 -5.288 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.492 4.242 -4.805 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.219 1.498 -5.409 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.886 2.636 -5.393 1.00 1.00 H new ATOM 91 N GLU A 8 11.331 1.671 -8.093 1.00 1.00 N ATOM 92 CA GLU A 8 12.513 0.987 -8.701 1.00 1.00 C ATOM 93 C GLU A 8 12.090 0.358 -10.030 1.00 1.00 C ATOM 94 O GLU A 8 12.719 0.557 -11.061 1.00 1.00 O ATOM 95 CB GLU A 8 13.025 -0.087 -7.737 1.00 1.00 C ATOM 96 CG GLU A 8 13.976 -1.051 -8.463 1.00 1.00 C ATOM 97 CD GLU A 8 13.252 -2.372 -8.752 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.951 -3.085 -7.807 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.013 -2.652 -9.919 1.00 1.00 O ATOM 0 H GLU A 8 11.005 1.271 -7.213 1.00 1.00 H new ATOM 0 HA GLU A 8 13.314 1.703 -8.884 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.543 0.383 -6.901 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.184 -0.641 -7.320 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.322 -0.603 -9.395 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.859 -1.235 -7.851 1.00 1.00 H new ATOM 106 N HIS A 9 11.013 -0.372 -10.011 1.00 1.00 N ATOM 107 CA HIS A 9 10.511 -1.006 -11.263 1.00 1.00 C ATOM 108 C HIS A 9 10.084 0.080 -12.240 1.00 1.00 C ATOM 109 O HIS A 9 10.119 -0.100 -13.442 1.00 1.00 O ATOM 110 CB HIS A 9 9.327 -1.928 -10.953 1.00 1.00 C ATOM 111 CG HIS A 9 9.654 -3.328 -11.390 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.576 -3.726 -12.716 1.00 1.00 N ATOM 113 CD2 HIS A 9 10.065 -4.435 -10.690 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.933 -5.022 -12.772 1.00 1.00 C ATOM 115 NE2 HIS A 9 10.241 -5.504 -11.564 1.00 1.00 N ATOM 0 H HIS A 9 10.454 -0.559 -9.178 1.00 1.00 H new ATOM 0 HA HIS A 9 11.307 -1.603 -11.708 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.109 -1.911 -9.885 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.433 -1.575 -11.467 1.00 1.00 H new ATOM 0 HD2 HIS A 9 10.227 -4.471 -9.623 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.967 -5.602 -13.682 1.00 1.00 H new ATOM 0 HE2 HIS A 9 10.541 -6.451 -11.332 1.00 1.00 H new ATOM 123 N CYS A 10 9.723 1.234 -11.732 1.00 1.00 N ATOM 124 CA CYS A 10 9.347 2.358 -12.627 1.00 1.00 C ATOM 125 C CYS A 10 10.641 2.944 -13.206 1.00 1.00 C ATOM 126 O CYS A 10 10.671 3.418 -14.325 1.00 1.00 O ATOM 127 CB CYS A 10 8.595 3.431 -11.829 1.00 1.00 C ATOM 128 SG CYS A 10 6.873 2.917 -11.605 1.00 1.00 S ATOM 0 H CYS A 10 9.674 1.440 -10.734 1.00 1.00 H new ATOM 0 HA CYS A 10 8.695 2.009 -13.428 1.00 1.00 H new ATOM 0 HB2 CYS A 10 9.071 3.579 -10.860 1.00 1.00 H new ATOM 0 HB3 CYS A 10 8.636 4.386 -12.354 1.00 1.00 H new ATOM 133 N SER A 11 11.721 2.871 -12.454 1.00 1.00 N ATOM 134 CA SER A 11 13.036 3.389 -12.948 1.00 1.00 C ATOM 135 C SER A 11 13.457 2.586 -14.182 1.00 1.00 C ATOM 136 O SER A 11 14.162 3.081 -15.040 1.00 1.00 O ATOM 137 CB SER A 11 14.095 3.240 -11.851 1.00 1.00 C ATOM 138 OG SER A 11 15.094 4.237 -12.020 1.00 1.00 O ATOM 0 H SER A 11 11.743 2.472 -11.515 1.00 1.00 H new ATOM 0 HA SER A 11 12.940 4.443 -13.210 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.633 3.336 -10.869 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.544 2.248 -11.896 1.00 1.00 H new ATOM 0 HG SER A 11 15.771 4.144 -11.318 1.00 1.00 H new ATOM 144 N THR A 12 13.017 1.347 -14.264 1.00 1.00 N ATOM 145 CA THR A 12 13.354 0.468 -15.433 1.00 1.00 C ATOM 146 C THR A 12 13.236 1.251 -16.753 1.00 1.00 C ATOM 147 O THR A 12 14.114 1.187 -17.594 1.00 1.00 O ATOM 148 CB THR A 12 12.370 -0.701 -15.462 1.00 1.00 C ATOM 149 OG1 THR A 12 12.492 -1.451 -14.259 1.00 1.00 O ATOM 150 CG2 THR A 12 12.674 -1.606 -16.659 1.00 1.00 C ATOM 0 H THR A 12 12.430 0.903 -13.558 1.00 1.00 H new ATOM 0 HA THR A 12 14.378 0.111 -15.327 1.00 1.00 H new ATOM 0 HB THR A 12 11.355 -0.315 -15.552 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.678 -1.345 -13.723 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.969 -2.438 -16.675 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.580 -1.033 -17.581 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.690 -1.992 -16.574 1.00 1.00 H new ATOM 158 N GLN A 13 12.156 1.983 -16.939 1.00 1.00 N ATOM 159 CA GLN A 13 11.976 2.763 -18.206 1.00 1.00 C ATOM 160 C GLN A 13 12.062 4.272 -17.913 1.00 1.00 C ATOM 161 O GLN A 13 11.289 5.061 -18.433 1.00 1.00 O ATOM 162 CB GLN A 13 10.611 2.420 -18.827 1.00 1.00 C ATOM 163 CG GLN A 13 9.490 2.684 -17.812 1.00 1.00 C ATOM 164 CD GLN A 13 8.367 3.480 -18.482 1.00 1.00 C ATOM 165 OE1 GLN A 13 7.443 2.906 -19.029 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.402 4.785 -18.464 1.00 1.00 N ATOM 0 H GLN A 13 11.394 2.072 -16.267 1.00 1.00 H new ATOM 0 HA GLN A 13 12.767 2.500 -18.909 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.449 3.019 -19.723 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.595 1.375 -19.135 1.00 1.00 H new ATOM 0 HG2 GLN A 13 9.102 1.740 -17.430 1.00 1.00 H new ATOM 0 HG3 GLN A 13 9.882 3.237 -16.958 1.00 1.00 H new ATOM 0 HE21 GLN A 13 9.175 5.268 -18.006 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.656 5.321 -18.908 1.00 1.00 H new ATOM 175 N LYS A 14 13.003 4.675 -17.088 1.00 1.00 N ATOM 176 CA LYS A 14 13.163 6.125 -16.744 1.00 1.00 C ATOM 177 C LYS A 14 11.849 6.678 -16.169 1.00 1.00 C ATOM 178 O LYS A 14 11.512 7.835 -16.352 1.00 1.00 O ATOM 179 CB LYS A 14 13.562 6.907 -18.004 1.00 1.00 C ATOM 180 CG LYS A 14 14.876 7.651 -17.756 1.00 1.00 C ATOM 181 CD LYS A 14 14.747 9.100 -18.232 1.00 1.00 C ATOM 182 CE LYS A 14 14.786 9.144 -19.763 1.00 1.00 C ATOM 183 NZ LYS A 14 14.230 10.443 -20.239 1.00 1.00 N ATOM 0 H LYS A 14 13.673 4.054 -16.635 1.00 1.00 H new ATOM 0 HA LYS A 14 13.944 6.235 -15.992 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.673 6.225 -18.847 1.00 1.00 H new ATOM 0 HB3 LYS A 14 12.776 7.615 -18.268 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.124 7.628 -16.695 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.691 7.156 -18.284 1.00 1.00 H new ATOM 0 HD2 LYS A 14 13.814 9.531 -17.870 1.00 1.00 H new ATOM 0 HD3 LYS A 14 15.557 9.702 -17.820 1.00 1.00 H new ATOM 0 HE2 LYS A 14 15.811 9.025 -20.115 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.209 8.317 -20.176 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.257 10.472 -21.278 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.246 10.539 -19.915 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 14.798 11.225 -19.856 1.00 1.00 H new ATOM 197 N ALA A 15 11.114 5.856 -15.460 1.00 1.00 N ATOM 198 CA ALA A 15 9.824 6.307 -14.854 1.00 1.00 C ATOM 199 C ALA A 15 10.035 6.568 -13.357 1.00 1.00 C ATOM 200 O ALA A 15 10.825 5.905 -12.707 1.00 1.00 O ATOM 201 CB ALA A 15 8.761 5.220 -15.048 1.00 1.00 C ATOM 0 H ALA A 15 11.356 4.883 -15.274 1.00 1.00 H new ATOM 0 HA ALA A 15 9.489 7.224 -15.338 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.820 5.548 -14.606 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.618 5.037 -16.113 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.088 4.300 -14.563 1.00 1.00 H new ATOM 207 N GLN A 16 9.334 7.534 -12.805 1.00 1.00 N ATOM 208 CA GLN A 16 9.497 7.848 -11.350 1.00 1.00 C ATOM 209 C GLN A 16 8.163 7.638 -10.620 1.00 1.00 C ATOM 210 O GLN A 16 7.199 8.347 -10.848 1.00 1.00 O ATOM 211 CB GLN A 16 9.964 9.302 -11.175 1.00 1.00 C ATOM 212 CG GLN A 16 9.117 10.247 -12.037 1.00 1.00 C ATOM 213 CD GLN A 16 8.517 11.349 -11.158 1.00 1.00 C ATOM 214 OE1 GLN A 16 7.369 11.271 -10.766 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.248 12.379 -10.831 1.00 1.00 N ATOM 0 H GLN A 16 8.658 8.116 -13.300 1.00 1.00 H new ATOM 0 HA GLN A 16 10.247 7.181 -10.925 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.888 9.591 -10.127 1.00 1.00 H new ATOM 0 HB3 GLN A 16 11.014 9.389 -11.454 1.00 1.00 H new ATOM 0 HG2 GLN A 16 9.732 10.688 -12.821 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.322 9.689 -12.531 1.00 1.00 H new ATOM 0 HE21 GLN A 16 10.211 12.445 -11.159 1.00 1.00 H new ATOM 0 HE22 GLN A 16 8.856 13.118 -10.247 1.00 1.00 H new ATOM 224 N ALA A 17 8.110 6.665 -9.743 1.00 1.00 N ATOM 225 CA ALA A 17 6.857 6.394 -8.987 1.00 1.00 C ATOM 226 C ALA A 17 6.890 7.137 -7.651 1.00 1.00 C ATOM 227 O ALA A 17 7.722 6.871 -6.802 1.00 1.00 O ATOM 228 CB ALA A 17 6.715 4.889 -8.738 1.00 1.00 C ATOM 0 H ALA A 17 8.889 6.045 -9.520 1.00 1.00 H new ATOM 0 HA ALA A 17 6.005 6.742 -9.571 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.796 4.697 -8.184 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.680 4.364 -9.693 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.568 4.534 -8.160 1.00 1.00 H new ATOM 234 N LYS A 18 5.984 8.067 -7.459 1.00 1.00 N ATOM 235 CA LYS A 18 5.949 8.834 -6.183 1.00 1.00 C ATOM 236 C LYS A 18 4.977 8.164 -5.204 1.00 1.00 C ATOM 237 O LYS A 18 3.768 8.249 -5.354 1.00 1.00 O ATOM 238 CB LYS A 18 5.524 10.292 -6.444 1.00 1.00 C ATOM 239 CG LYS A 18 4.323 10.343 -7.395 1.00 1.00 C ATOM 240 CD LYS A 18 3.692 11.736 -7.353 1.00 1.00 C ATOM 241 CE LYS A 18 2.600 11.773 -6.279 1.00 1.00 C ATOM 242 NZ LYS A 18 1.736 12.969 -6.486 1.00 1.00 N ATOM 0 H LYS A 18 5.267 8.325 -8.137 1.00 1.00 H new ATOM 0 HA LYS A 18 6.948 8.840 -5.746 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.269 10.776 -5.501 1.00 1.00 H new ATOM 0 HB3 LYS A 18 6.358 10.848 -6.873 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.641 10.107 -8.411 1.00 1.00 H new ATOM 0 HG3 LYS A 18 3.588 9.591 -7.109 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.454 12.485 -7.137 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.268 11.984 -8.326 1.00 1.00 H new ATOM 0 HE2 LYS A 18 1.999 10.865 -6.326 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.052 11.805 -5.288 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.995 12.993 -5.756 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.315 13.831 -6.420 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.294 12.920 -7.426 1.00 1.00 H new ATOM 256 N CYS A 19 5.502 7.497 -4.205 1.00 1.00 N ATOM 257 CA CYS A 19 4.630 6.815 -3.198 1.00 1.00 C ATOM 258 C CYS A 19 4.146 7.857 -2.180 1.00 1.00 C ATOM 259 O CYS A 19 4.941 8.504 -1.517 1.00 1.00 O ATOM 260 CB CYS A 19 5.438 5.707 -2.500 1.00 1.00 C ATOM 261 SG CYS A 19 4.999 5.625 -0.742 1.00 1.00 S ATOM 0 H CYS A 19 6.504 7.395 -4.043 1.00 1.00 H new ATOM 0 HA CYS A 19 3.765 6.363 -3.683 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.240 4.747 -2.977 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.505 5.902 -2.607 1.00 1.00 H new ATOM 266 N ASP A 20 2.851 8.034 -2.066 1.00 1.00 N ATOM 267 CA ASP A 20 2.309 9.045 -1.103 1.00 1.00 C ATOM 268 C ASP A 20 0.962 8.579 -0.541 1.00 1.00 C ATOM 269 O ASP A 20 0.102 8.125 -1.273 1.00 1.00 O ATOM 270 CB ASP A 20 2.136 10.394 -1.820 1.00 1.00 C ATOM 271 CG ASP A 20 1.196 10.238 -3.026 1.00 1.00 C ATOM 272 OD1 ASP A 20 1.664 9.815 -4.070 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.025 10.551 -2.884 1.00 1.00 O ATOM 0 H ASP A 20 2.147 7.523 -2.598 1.00 1.00 H new ATOM 0 HA ASP A 20 3.010 9.158 -0.276 1.00 1.00 H new ATOM 0 HB2 ASP A 20 1.732 11.133 -1.128 1.00 1.00 H new ATOM 0 HB3 ASP A 20 3.106 10.765 -2.151 1.00 1.00 H new ATOM 278 N ASN A 21 0.785 8.688 0.751 1.00 1.00 N ATOM 279 CA ASN A 21 -0.489 8.254 1.395 1.00 1.00 C ATOM 280 C ASN A 21 -0.820 6.821 0.950 1.00 1.00 C ATOM 281 O ASN A 21 -1.950 6.505 0.621 1.00 1.00 O ATOM 282 CB ASN A 21 -1.615 9.212 0.980 1.00 1.00 C ATOM 283 CG ASN A 21 -2.696 9.236 2.065 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.700 8.560 1.955 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.533 9.993 3.118 1.00 1.00 N ATOM 0 H ASN A 21 1.480 9.065 1.395 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.385 8.274 2.480 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.215 10.215 0.828 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.046 8.894 0.031 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.248 10.016 3.845 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.691 10.561 3.212 1.00 1.00 H new ATOM 292 N ASP A 22 0.165 5.958 0.926 1.00 1.00 N ATOM 293 CA ASP A 22 -0.044 4.545 0.491 1.00 1.00 C ATOM 294 C ASP A 22 -0.512 4.528 -0.968 1.00 1.00 C ATOM 295 O ASP A 22 -1.268 3.663 -1.379 1.00 1.00 O ATOM 296 CB ASP A 22 -1.098 3.880 1.391 1.00 1.00 C ATOM 297 CG ASP A 22 -0.848 2.369 1.450 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.002 1.956 2.218 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.519 1.647 0.728 1.00 1.00 O ATOM 0 H ASP A 22 1.124 6.179 1.195 1.00 1.00 H new ATOM 0 HA ASP A 22 0.892 3.992 0.574 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.054 4.305 2.394 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.098 4.078 1.004 1.00 1.00 H new ATOM 304 N LYS A 23 -0.065 5.479 -1.764 1.00 1.00 N ATOM 305 CA LYS A 23 -0.477 5.522 -3.198 1.00 1.00 C ATOM 306 C LYS A 23 0.742 5.778 -4.080 1.00 1.00 C ATOM 307 O LYS A 23 1.241 6.886 -4.161 1.00 1.00 O ATOM 308 CB LYS A 23 -1.511 6.637 -3.404 1.00 1.00 C ATOM 309 CG LYS A 23 -2.878 6.020 -3.703 1.00 1.00 C ATOM 310 CD LYS A 23 -3.933 6.624 -2.771 1.00 1.00 C ATOM 311 CE LYS A 23 -4.040 5.780 -1.498 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.973 4.638 -1.727 1.00 1.00 N ATOM 0 H LYS A 23 0.568 6.225 -1.475 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.920 4.565 -3.473 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.570 7.262 -2.513 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.205 7.283 -4.226 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.150 6.202 -4.743 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.837 4.939 -3.569 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.664 7.649 -2.518 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.898 6.663 -3.275 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.056 5.407 -1.214 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -4.398 6.394 -0.672 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.043 4.068 -0.860 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.914 5.003 -1.978 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.613 4.046 -2.503 1.00 1.00 H new ATOM 326 N CYS A 24 1.228 4.751 -4.736 1.00 1.00 N ATOM 327 CA CYS A 24 2.424 4.908 -5.618 1.00 1.00 C ATOM 328 C CYS A 24 1.977 5.397 -7.000 1.00 1.00 C ATOM 329 O CYS A 24 1.246 4.718 -7.702 1.00 1.00 O ATOM 330 CB CYS A 24 3.134 3.559 -5.749 1.00 1.00 C ATOM 331 SG CYS A 24 4.838 3.823 -6.296 1.00 1.00 S ATOM 0 H CYS A 24 0.844 3.807 -4.697 1.00 1.00 H new ATOM 0 HA CYS A 24 3.109 5.637 -5.185 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.125 3.037 -4.792 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.606 2.926 -6.462 1.00 1.00 H new ATOM 336 N VAL A 25 2.408 6.574 -7.389 1.00 1.00 N ATOM 337 CA VAL A 25 2.012 7.125 -8.721 1.00 1.00 C ATOM 338 C VAL A 25 3.199 7.015 -9.690 1.00 1.00 C ATOM 339 O VAL A 25 4.100 7.837 -9.680 1.00 1.00 O ATOM 340 CB VAL A 25 1.593 8.597 -8.572 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.783 9.027 -9.795 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.734 8.770 -7.312 1.00 1.00 C ATOM 0 H VAL A 25 3.019 7.177 -6.838 1.00 1.00 H new ATOM 0 HA VAL A 25 1.170 6.556 -9.114 1.00 1.00 H new ATOM 0 HB VAL A 25 2.488 9.214 -8.489 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.487 10.071 -9.687 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.391 8.913 -10.692 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.108 8.404 -9.879 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.441 9.815 -7.212 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.158 8.149 -7.392 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.309 8.469 -6.436 1.00 1.00 H new ATOM 352 N CYS A 26 3.203 5.997 -10.522 1.00 1.00 N ATOM 353 CA CYS A 26 4.325 5.812 -11.497 1.00 1.00 C ATOM 354 C CYS A 26 4.203 6.840 -12.628 1.00 1.00 C ATOM 355 O CYS A 26 3.205 6.894 -13.325 1.00 1.00 O ATOM 356 CB CYS A 26 4.276 4.397 -12.080 1.00 1.00 C ATOM 357 SG CYS A 26 5.837 4.041 -12.926 1.00 1.00 S ATOM 0 H CYS A 26 2.474 5.285 -10.566 1.00 1.00 H new ATOM 0 HA CYS A 26 5.274 5.956 -10.981 1.00 1.00 H new ATOM 0 HB2 CYS A 26 4.106 3.670 -11.286 1.00 1.00 H new ATOM 0 HB3 CYS A 26 3.443 4.308 -12.777 1.00 1.00 H new ATOM 362 N GLU A 27 5.215 7.657 -12.806 1.00 1.00 N ATOM 363 CA GLU A 27 5.187 8.686 -13.878 1.00 1.00 C ATOM 364 C GLU A 27 6.174 8.293 -14.992 1.00 1.00 C ATOM 365 O GLU A 27 7.375 8.387 -14.812 1.00 1.00 O ATOM 366 CB GLU A 27 5.592 10.036 -13.277 1.00 1.00 C ATOM 367 CG GLU A 27 5.505 11.119 -14.349 1.00 1.00 C ATOM 368 CD GLU A 27 6.895 11.718 -14.594 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.267 12.623 -13.865 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.564 11.262 -15.510 1.00 1.00 O ATOM 0 H GLU A 27 6.066 7.649 -12.244 1.00 1.00 H new ATOM 0 HA GLU A 27 4.185 8.758 -14.301 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.938 10.284 -12.441 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.607 9.981 -12.883 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.112 10.697 -15.274 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.812 11.900 -14.035 1.00 1.00 H new ATOM 377 N PRO A 28 5.631 7.864 -16.112 1.00 1.00 N ATOM 378 CA PRO A 28 6.433 7.450 -17.283 1.00 1.00 C ATOM 379 C PRO A 28 6.925 8.676 -18.067 1.00 1.00 C ATOM 380 O PRO A 28 6.396 9.768 -17.929 1.00 1.00 O ATOM 381 CB PRO A 28 5.446 6.630 -18.120 1.00 1.00 C ATOM 382 CG PRO A 28 4.030 7.090 -17.700 1.00 1.00 C ATOM 383 CD PRO A 28 4.170 7.748 -16.315 1.00 1.00 C ATOM 0 HA PRO A 28 7.327 6.890 -17.010 1.00 1.00 H new ATOM 0 HB2 PRO A 28 5.608 6.796 -19.185 1.00 1.00 H new ATOM 0 HB3 PRO A 28 5.577 5.563 -17.940 1.00 1.00 H new ATOM 0 HG2 PRO A 28 3.622 7.795 -18.424 1.00 1.00 H new ATOM 0 HG3 PRO A 28 3.345 6.243 -17.659 1.00 1.00 H new ATOM 0 HD2 PRO A 28 3.686 8.724 -16.287 1.00 1.00 H new ATOM 0 HD3 PRO A 28 3.707 7.141 -15.537 1.00 1.00 H new ATOM 391 N ILE A 29 7.931 8.499 -18.891 1.00 1.00 N ATOM 392 CA ILE A 29 8.463 9.645 -19.695 1.00 1.00 C ATOM 393 C ILE A 29 7.491 9.964 -20.843 1.00 1.00 C ATOM 394 O ILE A 29 7.055 11.100 -20.921 1.00 1.00 O ATOM 395 CB ILE A 29 9.845 9.279 -20.267 1.00 1.00 C ATOM 396 CG1 ILE A 29 10.824 8.997 -19.119 1.00 1.00 C ATOM 397 CG2 ILE A 29 10.377 10.437 -21.119 1.00 1.00 C ATOM 398 CD1 ILE A 29 10.916 10.214 -18.191 1.00 1.00 C ATOM 399 OXT ILE A 29 7.197 9.068 -21.623 1.00 1.00 O ATOM 0 H ILE A 29 8.407 7.609 -19.041 1.00 1.00 H new ATOM 0 HA ILE A 29 8.562 10.521 -19.055 1.00 1.00 H new ATOM 0 HB ILE A 29 9.749 8.388 -20.887 1.00 1.00 H new ATOM 0 HG12 ILE A 29 10.493 8.125 -18.555 1.00 1.00 H new ATOM 0 HG13 ILE A 29 11.809 8.762 -19.521 1.00 1.00 H new ATOM 0 HG21 ILE A 29 11.355 10.173 -21.521 1.00 1.00 H new ATOM 0 HG22 ILE A 29 9.687 10.631 -21.940 1.00 1.00 H new ATOM 0 HG23 ILE A 29 10.468 11.331 -20.502 1.00 1.00 H new ATOM 0 HD11 ILE A 29 11.613 10.002 -17.381 1.00 1.00 H new ATOM 0 HD12 ILE A 29 11.268 11.077 -18.756 1.00 1.00 H new ATOM 0 HD13 ILE A 29 9.932 10.430 -17.775 1.00 1.00 H new TER 411 ILE A 29