USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 176 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+ -168:sc= -0.472 (180deg=-0.902) USER MOD Single : A 2 SER OG : rot 180:sc= 0.585 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 110:sc= 0.48 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.0084) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.158 X(o=-0.16,f=-0.44) 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 1.027 0.068 -0.717 1.00 1.00 N ATOM 2 CA VAL A 1 2.094 0.076 -1.768 1.00 1.00 C ATOM 3 C VAL A 1 3.432 0.498 -1.145 1.00 1.00 C ATOM 4 O VAL A 1 3.481 1.366 -0.289 1.00 1.00 O ATOM 5 CB VAL A 1 1.719 1.055 -2.898 1.00 1.00 C ATOM 6 CG1 VAL A 1 0.288 0.781 -3.373 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.817 2.501 -2.399 1.00 1.00 C ATOM 0 H1 VAL A 1 0.179 -0.407 -1.087 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.371 -0.441 0.123 1.00 1.00 H new ATOM 0 H3 VAL A 1 0.789 1.046 -0.456 1.00 1.00 H new ATOM 0 HA VAL A 1 2.187 -0.927 -2.183 1.00 1.00 H new ATOM 0 HB VAL A 1 2.412 0.912 -3.727 1.00 1.00 H new ATOM 0 HG11 VAL A 1 0.030 1.477 -4.172 1.00 1.00 H new ATOM 0 HG12 VAL A 1 0.218 -0.241 -3.745 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.403 0.912 -2.540 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.550 3.183 -3.206 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.134 2.644 -1.562 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.837 2.705 -2.074 1.00 1.00 H new ATOM 19 N SER A 2 4.518 -0.098 -1.571 1.00 1.00 N ATOM 20 CA SER A 2 5.850 0.258 -1.015 1.00 1.00 C ATOM 21 C SER A 2 6.431 1.429 -1.816 1.00 1.00 C ATOM 22 O SER A 2 6.156 1.588 -2.993 1.00 1.00 O ATOM 23 CB SER A 2 6.793 -0.943 -1.094 1.00 1.00 C ATOM 24 OG SER A 2 8.101 -0.528 -1.497 1.00 1.00 O ATOM 0 H SER A 2 4.533 -0.823 -2.288 1.00 1.00 H new ATOM 0 HA SER A 2 5.740 0.546 0.031 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.845 -1.437 -0.124 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.402 -1.673 -1.803 1.00 1.00 H new ATOM 0 HG SER A 2 8.692 -1.308 -1.542 1.00 1.00 H new ATOM 30 N CYS A 3 7.256 2.228 -1.187 1.00 1.00 N ATOM 31 CA CYS A 3 7.882 3.368 -1.902 1.00 1.00 C ATOM 32 C CYS A 3 9.287 2.958 -2.371 1.00 1.00 C ATOM 33 O CYS A 3 10.187 3.776 -2.470 1.00 1.00 O ATOM 34 CB CYS A 3 7.964 4.585 -0.969 1.00 1.00 C ATOM 35 SG CYS A 3 6.389 4.795 -0.095 1.00 1.00 S ATOM 0 H CYS A 3 7.520 2.135 -0.206 1.00 1.00 H new ATOM 0 HA CYS A 3 7.278 3.636 -2.769 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.774 4.451 -0.252 1.00 1.00 H new ATOM 0 HB3 CYS A 3 8.193 5.482 -1.545 1.00 1.00 H new ATOM 40 N GLU A 4 9.470 1.689 -2.667 1.00 1.00 N ATOM 41 CA GLU A 4 10.787 1.196 -3.136 1.00 1.00 C ATOM 42 C GLU A 4 10.596 0.355 -4.407 1.00 1.00 C ATOM 43 O GLU A 4 11.170 0.646 -5.439 1.00 1.00 O ATOM 44 CB GLU A 4 11.431 0.346 -2.034 1.00 1.00 C ATOM 45 CG GLU A 4 12.734 -0.266 -2.550 1.00 1.00 C ATOM 46 CD GLU A 4 13.818 0.805 -2.660 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.498 1.039 -1.673 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.951 1.377 -3.730 1.00 1.00 O ATOM 0 H GLU A 4 8.746 0.973 -2.599 1.00 1.00 H new ATOM 0 HA GLU A 4 11.438 2.040 -3.364 1.00 1.00 H new ATOM 0 HB2 GLU A 4 11.629 0.961 -1.156 1.00 1.00 H new ATOM 0 HB3 GLU A 4 10.746 -0.443 -1.722 1.00 1.00 H new ATOM 0 HG2 GLU A 4 13.063 -1.058 -1.877 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.567 -0.725 -3.524 1.00 1.00 H new ATOM 55 N ASP A 5 9.787 -0.672 -4.335 1.00 1.00 N ATOM 56 CA ASP A 5 9.551 -1.539 -5.539 1.00 1.00 C ATOM 57 C ASP A 5 8.738 -0.775 -6.595 1.00 1.00 C ATOM 58 O ASP A 5 8.956 -0.941 -7.782 1.00 1.00 O ATOM 59 CB ASP A 5 8.788 -2.823 -5.145 1.00 1.00 C ATOM 60 CG ASP A 5 7.783 -2.550 -4.018 1.00 1.00 C ATOM 61 OD1 ASP A 5 6.798 -1.873 -4.271 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.015 -3.032 -2.923 1.00 1.00 O ATOM 0 H ASP A 5 9.278 -0.951 -3.496 1.00 1.00 H new ATOM 0 HA ASP A 5 10.522 -1.812 -5.953 1.00 1.00 H new ATOM 0 HB2 ASP A 5 8.264 -3.219 -6.015 1.00 1.00 H new ATOM 0 HB3 ASP A 5 9.497 -3.587 -4.826 1.00 1.00 H new ATOM 67 N CYS A 6 7.805 0.041 -6.176 1.00 1.00 N ATOM 68 CA CYS A 6 6.969 0.809 -7.154 1.00 1.00 C ATOM 69 C CYS A 6 7.842 1.768 -7.986 1.00 1.00 C ATOM 70 O CYS A 6 7.770 1.741 -9.201 1.00 1.00 O ATOM 71 CB CYS A 6 5.896 1.603 -6.403 1.00 1.00 C ATOM 72 SG CYS A 6 4.389 1.651 -7.400 1.00 1.00 S ATOM 0 H CYS A 6 7.584 0.211 -5.195 1.00 1.00 H new ATOM 0 HA CYS A 6 6.492 0.102 -7.833 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.693 1.140 -5.437 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.248 2.615 -6.204 1.00 1.00 H new ATOM 77 N PRO A 7 8.643 2.586 -7.323 1.00 1.00 N ATOM 78 CA PRO A 7 9.529 3.549 -8.009 1.00 1.00 C ATOM 79 C PRO A 7 10.704 2.829 -8.690 1.00 1.00 C ATOM 80 O PRO A 7 11.142 3.230 -9.754 1.00 1.00 O ATOM 81 CB PRO A 7 10.007 4.475 -6.886 1.00 1.00 C ATOM 82 CG PRO A 7 9.824 3.691 -5.569 1.00 1.00 C ATOM 83 CD PRO A 7 8.748 2.623 -5.847 1.00 1.00 C ATOM 0 HA PRO A 7 9.025 4.094 -8.807 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.051 4.754 -7.030 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.429 5.399 -6.872 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.761 3.228 -5.259 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.514 4.354 -4.762 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.037 1.652 -5.444 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.796 2.888 -5.387 1.00 1.00 H new ATOM 91 N GLU A 8 11.205 1.761 -8.102 1.00 1.00 N ATOM 92 CA GLU A 8 12.337 1.019 -8.739 1.00 1.00 C ATOM 93 C GLU A 8 11.851 0.404 -10.050 1.00 1.00 C ATOM 94 O GLU A 8 12.509 0.498 -11.077 1.00 1.00 O ATOM 95 CB GLU A 8 12.837 -0.081 -7.804 1.00 1.00 C ATOM 96 CG GLU A 8 13.802 0.510 -6.772 1.00 1.00 C ATOM 97 CD GLU A 8 15.199 0.650 -7.387 1.00 1.00 C ATOM 98 OE1 GLU A 8 15.472 1.693 -7.959 1.00 1.00 O ATOM 99 OE2 GLU A 8 15.972 -0.279 -7.273 1.00 1.00 O ATOM 0 H GLU A 8 10.878 1.377 -7.215 1.00 1.00 H new ATOM 0 HA GLU A 8 13.159 1.708 -8.936 1.00 1.00 H new ATOM 0 HB2 GLU A 8 11.994 -0.552 -7.298 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.338 -0.859 -8.379 1.00 1.00 H new ATOM 0 HG2 GLU A 8 13.442 1.484 -6.440 1.00 1.00 H new ATOM 0 HG3 GLU A 8 13.845 -0.131 -5.892 1.00 1.00 H new ATOM 106 N HIS A 9 10.691 -0.188 -10.026 1.00 1.00 N ATOM 107 CA HIS A 9 10.130 -0.788 -11.271 1.00 1.00 C ATOM 108 C HIS A 9 9.837 0.325 -12.270 1.00 1.00 C ATOM 109 O HIS A 9 9.897 0.129 -13.469 1.00 1.00 O ATOM 110 CB HIS A 9 8.845 -1.559 -10.954 1.00 1.00 C ATOM 111 CG HIS A 9 8.535 -2.508 -12.080 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.270 -3.661 -12.299 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.573 -2.484 -13.060 1.00 1.00 C ATOM 114 CE1 HIS A 9 8.744 -4.279 -13.372 1.00 1.00 C ATOM 115 NE2 HIS A 9 7.707 -3.604 -13.875 1.00 1.00 N ATOM 0 H HIS A 9 10.104 -0.283 -9.197 1.00 1.00 H new ATOM 0 HA HIS A 9 10.853 -1.483 -11.697 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.961 -2.111 -10.021 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.017 -0.864 -10.812 1.00 1.00 H new ATOM 0 HD2 HIS A 9 6.826 -1.713 -13.180 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.115 -5.209 -13.778 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.136 -3.855 -14.682 1.00 1.00 H new ATOM 123 N CYS A 10 9.568 1.511 -11.778 1.00 1.00 N ATOM 124 CA CYS A 10 9.325 2.661 -12.688 1.00 1.00 C ATOM 125 C CYS A 10 10.683 3.112 -13.238 1.00 1.00 C ATOM 126 O CYS A 10 10.787 3.581 -14.355 1.00 1.00 O ATOM 127 CB CYS A 10 8.668 3.810 -11.912 1.00 1.00 C ATOM 128 SG CYS A 10 7.146 4.317 -12.753 1.00 1.00 S ATOM 0 H CYS A 10 9.507 1.727 -10.783 1.00 1.00 H new ATOM 0 HA CYS A 10 8.659 2.372 -13.501 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.445 3.494 -10.893 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.355 4.654 -11.840 1.00 1.00 H new ATOM 133 N SER A 11 11.733 2.934 -12.460 1.00 1.00 N ATOM 134 CA SER A 11 13.103 3.319 -12.924 1.00 1.00 C ATOM 135 C SER A 11 13.483 2.471 -14.143 1.00 1.00 C ATOM 136 O SER A 11 14.267 2.891 -14.977 1.00 1.00 O ATOM 137 CB SER A 11 14.113 3.079 -11.797 1.00 1.00 C ATOM 138 OG SER A 11 15.208 3.974 -11.945 1.00 1.00 O ATOM 0 H SER A 11 11.694 2.537 -11.521 1.00 1.00 H new ATOM 0 HA SER A 11 13.112 4.374 -13.197 1.00 1.00 H new ATOM 0 HB2 SER A 11 13.636 3.228 -10.828 1.00 1.00 H new ATOM 0 HB3 SER A 11 14.466 2.048 -11.823 1.00 1.00 H new ATOM 0 HG SER A 11 15.854 3.823 -11.224 1.00 1.00 H new ATOM 144 N THR A 12 12.924 1.283 -14.244 1.00 1.00 N ATOM 145 CA THR A 12 13.215 0.372 -15.399 1.00 1.00 C ATOM 146 C THR A 12 13.200 1.154 -16.724 1.00 1.00 C ATOM 147 O THR A 12 14.080 0.996 -17.551 1.00 1.00 O ATOM 148 CB THR A 12 12.138 -0.713 -15.449 1.00 1.00 C ATOM 149 OG1 THR A 12 12.142 -1.443 -14.226 1.00 1.00 O ATOM 150 CG2 THR A 12 12.421 -1.669 -16.614 1.00 1.00 C ATOM 0 H THR A 12 12.268 0.902 -13.562 1.00 1.00 H new ATOM 0 HA THR A 12 14.202 -0.070 -15.265 1.00 1.00 H new ATOM 0 HB THR A 12 11.163 -0.247 -15.593 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.334 -1.229 -13.715 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.652 -2.441 -16.647 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.416 -1.112 -17.551 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.396 -2.135 -16.474 1.00 1.00 H new ATOM 158 N GLN A 13 12.204 1.992 -16.931 1.00 1.00 N ATOM 159 CA GLN A 13 12.128 2.778 -18.203 1.00 1.00 C ATOM 160 C GLN A 13 12.336 4.274 -17.903 1.00 1.00 C ATOM 161 O GLN A 13 11.636 5.126 -18.425 1.00 1.00 O ATOM 162 CB GLN A 13 10.751 2.557 -18.846 1.00 1.00 C ATOM 163 CG GLN A 13 10.816 2.897 -20.338 1.00 1.00 C ATOM 164 CD GLN A 13 9.699 3.889 -20.690 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.933 5.079 -20.774 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.490 3.445 -20.901 1.00 1.00 N ATOM 0 H GLN A 13 11.444 2.162 -16.273 1.00 1.00 H new ATOM 0 HA GLN A 13 12.907 2.446 -18.889 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.439 1.521 -18.713 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.005 3.181 -18.353 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.788 3.327 -20.581 1.00 1.00 H new ATOM 0 HG3 GLN A 13 10.711 1.990 -20.933 1.00 1.00 H new ATOM 0 HE21 GLN A 13 8.294 2.447 -20.831 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.741 4.096 -21.136 1.00 1.00 H new ATOM 175 N LYS A 14 13.301 4.593 -17.064 1.00 1.00 N ATOM 176 CA LYS A 14 13.575 6.026 -16.711 1.00 1.00 C ATOM 177 C LYS A 14 12.283 6.696 -16.210 1.00 1.00 C ATOM 178 O LYS A 14 12.063 7.878 -16.409 1.00 1.00 O ATOM 179 CB LYS A 14 14.112 6.765 -17.945 1.00 1.00 C ATOM 180 CG LYS A 14 15.514 7.300 -17.651 1.00 1.00 C ATOM 181 CD LYS A 14 15.915 8.309 -18.732 1.00 1.00 C ATOM 182 CE LYS A 14 16.489 7.569 -19.943 1.00 1.00 C ATOM 183 NZ LYS A 14 16.501 8.476 -21.125 1.00 1.00 N ATOM 0 H LYS A 14 13.913 3.916 -16.607 1.00 1.00 H new ATOM 0 HA LYS A 14 14.322 6.068 -15.918 1.00 1.00 H new ATOM 0 HB2 LYS A 14 14.141 6.091 -18.801 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.446 7.587 -18.208 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.535 7.775 -16.670 1.00 1.00 H new ATOM 0 HG3 LYS A 14 16.229 6.478 -17.623 1.00 1.00 H new ATOM 0 HD2 LYS A 14 15.049 8.899 -19.032 1.00 1.00 H new ATOM 0 HD3 LYS A 14 16.654 9.006 -18.336 1.00 1.00 H new ATOM 0 HE2 LYS A 14 17.500 7.225 -19.726 1.00 1.00 H new ATOM 0 HE3 LYS A 14 15.891 6.684 -20.158 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 16.891 7.971 -21.946 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.530 8.783 -21.337 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 17.090 9.308 -20.918 1.00 1.00 H new ATOM 197 N ALA A 15 11.436 5.939 -15.555 1.00 1.00 N ATOM 198 CA ALA A 15 10.156 6.495 -15.024 1.00 1.00 C ATOM 199 C ALA A 15 10.297 6.759 -13.517 1.00 1.00 C ATOM 200 O ALA A 15 11.237 6.304 -12.887 1.00 1.00 O ATOM 201 CB ALA A 15 9.029 5.488 -15.274 1.00 1.00 C ATOM 0 H ALA A 15 11.581 4.947 -15.365 1.00 1.00 H new ATOM 0 HA ALA A 15 9.923 7.432 -15.529 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.091 5.888 -14.888 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.933 5.307 -16.345 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.259 4.551 -14.767 1.00 1.00 H new ATOM 207 N GLN A 16 9.378 7.494 -12.941 1.00 1.00 N ATOM 208 CA GLN A 16 9.461 7.797 -11.477 1.00 1.00 C ATOM 209 C GLN A 16 8.089 7.603 -10.820 1.00 1.00 C ATOM 210 O GLN A 16 7.150 8.334 -11.085 1.00 1.00 O ATOM 211 CB GLN A 16 9.937 9.244 -11.276 1.00 1.00 C ATOM 212 CG GLN A 16 9.190 10.190 -12.225 1.00 1.00 C ATOM 213 CD GLN A 16 10.052 10.466 -13.463 1.00 1.00 C ATOM 214 OE1 GLN A 16 9.796 9.936 -14.525 1.00 1.00 O ATOM 215 NE2 GLN A 16 11.067 11.281 -13.371 1.00 1.00 N ATOM 0 H GLN A 16 8.573 7.898 -13.421 1.00 1.00 H new ATOM 0 HA GLN A 16 10.173 7.115 -11.012 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.770 9.548 -10.243 1.00 1.00 H new ATOM 0 HB3 GLN A 16 11.010 9.309 -11.458 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.240 9.746 -12.523 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.959 11.125 -11.715 1.00 1.00 H new ATOM 0 HE21 GLN A 16 11.284 11.727 -12.480 1.00 1.00 H new ATOM 0 HE22 GLN A 16 11.644 11.472 -14.190 1.00 1.00 H new ATOM 224 N ALA A 17 7.973 6.618 -9.958 1.00 1.00 N ATOM 225 CA ALA A 17 6.679 6.362 -9.269 1.00 1.00 C ATOM 226 C ALA A 17 6.641 7.139 -7.949 1.00 1.00 C ATOM 227 O ALA A 17 7.431 6.894 -7.052 1.00 1.00 O ATOM 228 CB ALA A 17 6.530 4.863 -8.991 1.00 1.00 C ATOM 0 H ALA A 17 8.728 5.980 -9.705 1.00 1.00 H new ATOM 0 HA ALA A 17 5.858 6.691 -9.906 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.581 4.679 -8.486 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.553 4.314 -9.933 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.350 4.527 -8.356 1.00 1.00 H new ATOM 234 N LYS A 18 5.733 8.079 -7.826 1.00 1.00 N ATOM 235 CA LYS A 18 5.641 8.884 -6.570 1.00 1.00 C ATOM 236 C LYS A 18 4.828 8.115 -5.517 1.00 1.00 C ATOM 237 O LYS A 18 3.614 8.038 -5.585 1.00 1.00 O ATOM 238 CB LYS A 18 4.991 10.250 -6.852 1.00 1.00 C ATOM 239 CG LYS A 18 3.693 10.075 -7.651 1.00 1.00 C ATOM 240 CD LYS A 18 3.856 10.707 -9.038 1.00 1.00 C ATOM 241 CE LYS A 18 3.061 12.014 -9.105 1.00 1.00 C ATOM 242 NZ LYS A 18 1.647 11.721 -9.480 1.00 1.00 N ATOM 0 H LYS A 18 5.051 8.322 -8.544 1.00 1.00 H new ATOM 0 HA LYS A 18 6.647 9.055 -6.187 1.00 1.00 H new ATOM 0 HB2 LYS A 18 4.780 10.759 -5.912 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.684 10.881 -7.408 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.454 9.016 -7.748 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.862 10.542 -7.122 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.910 10.900 -9.239 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.506 10.017 -9.806 1.00 1.00 H new ATOM 0 HE2 LYS A 18 3.094 12.522 -8.141 1.00 1.00 H new ATOM 0 HE3 LYS A 18 3.510 12.687 -9.835 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 1.109 12.610 -9.525 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.624 11.255 -10.409 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.222 11.094 -8.767 1.00 1.00 H new ATOM 256 N CYS A 19 5.505 7.547 -4.545 1.00 1.00 N ATOM 257 CA CYS A 19 4.808 6.775 -3.469 1.00 1.00 C ATOM 258 C CYS A 19 4.379 7.737 -2.353 1.00 1.00 C ATOM 259 O CYS A 19 5.208 8.373 -1.725 1.00 1.00 O ATOM 260 CB CYS A 19 5.770 5.722 -2.911 1.00 1.00 C ATOM 261 SG CYS A 19 4.985 4.828 -1.548 1.00 1.00 S ATOM 0 H CYS A 19 6.520 7.587 -4.452 1.00 1.00 H new ATOM 0 HA CYS A 19 3.924 6.281 -3.873 1.00 1.00 H new ATOM 0 HB2 CYS A 19 6.055 5.024 -3.698 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.685 6.201 -2.563 1.00 1.00 H new ATOM 266 N ASP A 20 3.093 7.853 -2.107 1.00 1.00 N ATOM 267 CA ASP A 20 2.614 8.781 -1.035 1.00 1.00 C ATOM 268 C ASP A 20 1.247 8.337 -0.509 1.00 1.00 C ATOM 269 O ASP A 20 0.382 7.926 -1.262 1.00 1.00 O ATOM 270 CB ASP A 20 2.507 10.200 -1.602 1.00 1.00 C ATOM 271 CG ASP A 20 2.552 11.221 -0.459 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.642 11.639 -0.107 1.00 1.00 O ATOM 273 OD2 ASP A 20 1.493 11.563 0.037 1.00 1.00 O ATOM 0 H ASP A 20 2.359 7.346 -2.601 1.00 1.00 H new ATOM 0 HA ASP A 20 3.327 8.763 -0.211 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.324 10.385 -2.300 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.578 10.308 -2.162 1.00 1.00 H new ATOM 278 N ASN A 21 1.052 8.427 0.786 1.00 1.00 N ATOM 279 CA ASN A 21 -0.242 8.019 1.403 1.00 1.00 C ATOM 280 C ASN A 21 -0.553 6.568 1.010 1.00 1.00 C ATOM 281 O ASN A 21 -1.681 6.226 0.694 1.00 1.00 O ATOM 282 CB ASN A 21 -1.355 8.952 0.906 1.00 1.00 C ATOM 283 CG ASN A 21 -2.370 9.185 2.029 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.252 10.128 2.784 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.372 8.359 2.169 1.00 1.00 N ATOM 0 H ASN A 21 1.748 8.772 1.447 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.177 8.089 2.489 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -0.930 9.902 0.584 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.850 8.514 0.039 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.055 8.507 2.912 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.472 7.566 1.535 1.00 1.00 H new ATOM 292 N ASP A 22 0.444 5.716 1.010 1.00 1.00 N ATOM 293 CA ASP A 22 0.238 4.289 0.615 1.00 1.00 C ATOM 294 C ASP A 22 -0.294 4.241 -0.817 1.00 1.00 C ATOM 295 O ASP A 22 -1.020 3.336 -1.189 1.00 1.00 O ATOM 296 CB ASP A 22 -0.749 3.625 1.580 1.00 1.00 C ATOM 297 CG ASP A 22 -0.471 2.119 1.653 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.460 1.740 2.335 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.204 1.369 1.026 1.00 1.00 O ATOM 0 H ASP A 22 1.402 5.952 1.270 1.00 1.00 H new ATOM 0 HA ASP A 22 1.183 3.748 0.662 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.657 4.069 2.571 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -1.772 3.799 1.246 1.00 1.00 H new ATOM 304 N LYS A 23 0.053 5.217 -1.629 1.00 1.00 N ATOM 305 CA LYS A 23 -0.422 5.244 -3.043 1.00 1.00 C ATOM 306 C LYS A 23 0.718 5.673 -3.960 1.00 1.00 C ATOM 307 O LYS A 23 1.136 6.818 -3.953 1.00 1.00 O ATOM 308 CB LYS A 23 -1.585 6.234 -3.172 1.00 1.00 C ATOM 309 CG LYS A 23 -2.893 5.546 -2.770 1.00 1.00 C ATOM 310 CD LYS A 23 -4.004 6.592 -2.639 1.00 1.00 C ATOM 311 CE LYS A 23 -3.959 7.216 -1.240 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.640 8.540 -1.261 1.00 1.00 N ATOM 0 H LYS A 23 0.651 6.000 -1.364 1.00 1.00 H new ATOM 0 HA LYS A 23 -0.759 4.248 -3.330 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.409 7.102 -2.537 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.654 6.598 -4.197 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.168 4.800 -3.516 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.763 5.019 -1.825 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.881 7.365 -3.397 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.976 6.129 -2.811 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.446 6.557 -0.521 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -2.925 7.333 -0.916 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.608 8.962 -0.311 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.157 9.168 -1.935 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.631 8.416 -1.552 1.00 1.00 H new ATOM 326 N CYS A 24 1.234 4.756 -4.741 1.00 1.00 N ATOM 327 CA CYS A 24 2.363 5.091 -5.657 1.00 1.00 C ATOM 328 C CYS A 24 1.824 5.385 -7.061 1.00 1.00 C ATOM 329 O CYS A 24 1.037 4.630 -7.608 1.00 1.00 O ATOM 330 CB CYS A 24 3.345 3.912 -5.701 1.00 1.00 C ATOM 331 SG CYS A 24 3.874 3.602 -7.404 1.00 1.00 S ATOM 0 H CYS A 24 0.919 3.787 -4.782 1.00 1.00 H new ATOM 0 HA CYS A 24 2.882 5.977 -5.291 1.00 1.00 H new ATOM 0 HB2 CYS A 24 4.212 4.128 -5.077 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.872 3.020 -5.291 1.00 1.00 H new ATOM 336 N VAL A 25 2.255 6.476 -7.646 1.00 1.00 N ATOM 337 CA VAL A 25 1.793 6.840 -9.019 1.00 1.00 C ATOM 338 C VAL A 25 2.991 6.750 -9.974 1.00 1.00 C ATOM 339 O VAL A 25 3.851 7.613 -9.989 1.00 1.00 O ATOM 340 CB VAL A 25 1.227 8.269 -9.018 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.368 8.478 -10.267 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.366 8.489 -7.769 1.00 1.00 C ATOM 0 H VAL A 25 2.912 7.134 -7.227 1.00 1.00 H new ATOM 0 HA VAL A 25 1.008 6.157 -9.343 1.00 1.00 H new ATOM 0 HB VAL A 25 2.053 8.980 -9.016 1.00 1.00 H new ATOM 0 HG11 VAL A 25 -0.034 9.491 -10.267 1.00 1.00 H new ATOM 0 HG12 VAL A 25 0.979 8.330 -11.158 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.454 7.762 -10.267 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.032 9.504 -7.775 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.459 7.776 -7.765 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.975 8.344 -6.877 1.00 1.00 H new ATOM 352 N CYS A 26 3.053 5.698 -10.757 1.00 1.00 N ATOM 353 CA CYS A 26 4.196 5.521 -11.708 1.00 1.00 C ATOM 354 C CYS A 26 4.097 6.552 -12.839 1.00 1.00 C ATOM 355 O CYS A 26 3.191 6.513 -13.654 1.00 1.00 O ATOM 356 CB CYS A 26 4.164 4.106 -12.295 1.00 1.00 C ATOM 357 SG CYS A 26 5.693 3.238 -11.860 1.00 1.00 S ATOM 0 H CYS A 26 2.358 4.952 -10.778 1.00 1.00 H new ATOM 0 HA CYS A 26 5.134 5.668 -11.172 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.302 3.561 -11.911 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.055 4.152 -13.379 1.00 1.00 H new ATOM 362 N GLU A 27 5.032 7.472 -12.890 1.00 1.00 N ATOM 363 CA GLU A 27 5.021 8.515 -13.955 1.00 1.00 C ATOM 364 C GLU A 27 5.997 8.103 -15.073 1.00 1.00 C ATOM 365 O GLU A 27 7.192 8.029 -14.849 1.00 1.00 O ATOM 366 CB GLU A 27 5.462 9.852 -13.352 1.00 1.00 C ATOM 367 CG GLU A 27 5.365 10.954 -14.411 1.00 1.00 C ATOM 368 CD GLU A 27 6.773 11.405 -14.818 1.00 1.00 C ATOM 369 OE1 GLU A 27 7.338 12.228 -14.115 1.00 1.00 O ATOM 370 OE2 GLU A 27 7.261 10.923 -15.829 1.00 1.00 O ATOM 0 H GLU A 27 5.808 7.542 -12.231 1.00 1.00 H new ATOM 0 HA GLU A 27 4.017 8.617 -14.368 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.834 10.101 -12.496 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.486 9.776 -12.985 1.00 1.00 H new ATOM 0 HG2 GLU A 27 4.824 10.587 -15.283 1.00 1.00 H new ATOM 0 HG3 GLU A 27 4.801 11.800 -14.019 1.00 1.00 H new