USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 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+ -178:sc= -0.835 (180deg=-0.876) USER MOD Single : A 2 SER OG : rot 131:sc= 0.702 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 11 SER OG : rot 62:sc= 0.687 USER MOD Single : A 12 THR OG1 : rot 105:sc= 0.284 USER MOD Single : A 13 GLN : amide:sc= -0.165 X(o=-0.17,f=-0.2) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00659 X(o=-0.0066,f=-0.0066) USER MOD Single : A 18 LYS NZ :NH3+ 168:sc= 0.154 (180deg=0.108) USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.965 0.298 -0.467 1.00 1.00 N ATOM 2 CA VAL A 1 1.811 0.250 -1.701 1.00 1.00 C ATOM 3 C VAL A 1 3.290 0.400 -1.320 1.00 1.00 C ATOM 4 O VAL A 1 3.628 1.053 -0.346 1.00 1.00 O ATOM 5 CB VAL A 1 1.417 1.384 -2.664 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.064 1.262 -3.035 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.666 2.744 -2.002 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.033 0.162 -0.725 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.260 -0.456 0.186 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.080 1.222 -0.003 1.00 1.00 H new ATOM 0 HA VAL A 1 1.653 -0.709 -2.195 1.00 1.00 H new ATOM 0 HB VAL A 1 2.024 1.306 -3.566 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.336 2.068 -3.717 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.240 0.302 -3.520 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.672 1.330 -2.133 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.384 3.541 -2.690 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.068 2.821 -1.094 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.722 2.838 -1.750 1.00 1.00 H new ATOM 19 N SER A 2 4.174 -0.196 -2.087 1.00 1.00 N ATOM 20 CA SER A 2 5.632 -0.090 -1.783 1.00 1.00 C ATOM 21 C SER A 2 6.163 1.265 -2.253 1.00 1.00 C ATOM 22 O SER A 2 5.692 1.828 -3.227 1.00 1.00 O ATOM 23 CB SER A 2 6.401 -1.203 -2.508 1.00 1.00 C ATOM 24 OG SER A 2 7.773 -0.824 -2.651 1.00 1.00 O ATOM 0 H SER A 2 3.945 -0.752 -2.911 1.00 1.00 H new ATOM 0 HA SER A 2 5.772 -0.188 -0.707 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.327 -2.135 -1.947 1.00 1.00 H new ATOM 0 HB3 SER A 2 5.960 -1.385 -3.488 1.00 1.00 H new ATOM 0 HG SER A 2 8.348 -1.559 -2.351 1.00 1.00 H new ATOM 30 N CYS A 3 7.167 1.768 -1.583 1.00 1.00 N ATOM 31 CA CYS A 3 7.775 3.055 -1.989 1.00 1.00 C ATOM 32 C CYS A 3 9.230 2.803 -2.401 1.00 1.00 C ATOM 33 O CYS A 3 10.076 3.678 -2.324 1.00 1.00 O ATOM 34 CB CYS A 3 7.699 4.058 -0.832 1.00 1.00 C ATOM 35 SG CYS A 3 6.123 3.852 0.040 1.00 1.00 S ATOM 0 H CYS A 3 7.591 1.332 -0.764 1.00 1.00 H new ATOM 0 HA CYS A 3 7.232 3.477 -2.834 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.531 3.901 -0.145 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.787 5.076 -1.212 1.00 1.00 H new ATOM 40 N GLU A 4 9.512 1.603 -2.854 1.00 1.00 N ATOM 41 CA GLU A 4 10.886 1.249 -3.296 1.00 1.00 C ATOM 42 C GLU A 4 10.801 0.394 -4.568 1.00 1.00 C ATOM 43 O GLU A 4 11.436 0.692 -5.565 1.00 1.00 O ATOM 44 CB GLU A 4 11.616 0.483 -2.185 1.00 1.00 C ATOM 45 CG GLU A 4 10.694 -0.569 -1.555 1.00 1.00 C ATOM 46 CD GLU A 4 11.292 -1.050 -0.229 1.00 1.00 C ATOM 47 OE1 GLU A 4 12.058 -2.000 -0.256 1.00 1.00 O ATOM 48 OE2 GLU A 4 10.971 -0.462 0.791 1.00 1.00 O ATOM 0 H GLU A 4 8.832 0.847 -2.935 1.00 1.00 H new ATOM 0 HA GLU A 4 11.447 2.159 -3.511 1.00 1.00 H new ATOM 0 HB2 GLU A 4 12.503 -0.001 -2.593 1.00 1.00 H new ATOM 0 HB3 GLU A 4 11.957 1.180 -1.420 1.00 1.00 H new ATOM 0 HG2 GLU A 4 9.704 -0.145 -1.386 1.00 1.00 H new ATOM 0 HG3 GLU A 4 10.568 -1.411 -2.235 1.00 1.00 H new ATOM 55 N ASP A 5 9.998 -0.648 -4.549 1.00 1.00 N ATOM 56 CA ASP A 5 9.841 -1.511 -5.758 1.00 1.00 C ATOM 57 C ASP A 5 8.989 -0.768 -6.795 1.00 1.00 C ATOM 58 O ASP A 5 9.209 -0.889 -7.986 1.00 1.00 O ATOM 59 CB ASP A 5 9.151 -2.823 -5.365 1.00 1.00 C ATOM 60 CG ASP A 5 9.315 -3.850 -6.490 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.371 -4.459 -6.562 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.382 -4.011 -7.260 1.00 1.00 O ATOM 0 H ASP A 5 9.444 -0.935 -3.742 1.00 1.00 H new ATOM 0 HA ASP A 5 10.820 -1.736 -6.182 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.582 -3.209 -4.441 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.093 -2.645 -5.173 1.00 1.00 H new ATOM 67 N CYS A 6 8.024 0.008 -6.343 1.00 1.00 N ATOM 68 CA CYS A 6 7.155 0.781 -7.286 1.00 1.00 C ATOM 69 C CYS A 6 8.019 1.744 -8.121 1.00 1.00 C ATOM 70 O CYS A 6 7.951 1.715 -9.336 1.00 1.00 O ATOM 71 CB CYS A 6 6.109 1.575 -6.493 1.00 1.00 C ATOM 72 SG CYS A 6 4.527 1.543 -7.372 1.00 1.00 S ATOM 0 H CYS A 6 7.804 0.137 -5.355 1.00 1.00 H new ATOM 0 HA CYS A 6 6.646 0.087 -7.955 1.00 1.00 H new ATOM 0 HB2 CYS A 6 5.992 1.148 -5.497 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.442 2.604 -6.361 1.00 1.00 H new ATOM 77 N PRO A 7 8.821 2.560 -7.453 1.00 1.00 N ATOM 78 CA PRO A 7 9.715 3.520 -8.133 1.00 1.00 C ATOM 79 C PRO A 7 10.891 2.788 -8.795 1.00 1.00 C ATOM 80 O PRO A 7 11.382 3.212 -9.824 1.00 1.00 O ATOM 81 CB PRO A 7 10.184 4.449 -7.009 1.00 1.00 C ATOM 82 CG PRO A 7 9.989 3.668 -5.692 1.00 1.00 C ATOM 83 CD PRO A 7 8.918 2.600 -5.975 1.00 1.00 C ATOM 0 HA PRO A 7 9.223 4.068 -8.937 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.229 4.727 -7.145 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.606 5.373 -7.002 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.923 3.206 -5.372 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.671 4.333 -4.889 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.206 1.630 -5.569 1.00 1.00 H new ATOM 0 HD3 PRO A 7 7.963 2.864 -5.521 1.00 1.00 H new ATOM 91 N GLU A 8 11.335 1.683 -8.226 1.00 1.00 N ATOM 92 CA GLU A 8 12.464 0.918 -8.843 1.00 1.00 C ATOM 93 C GLU A 8 12.003 0.360 -10.190 1.00 1.00 C ATOM 94 O GLU A 8 12.655 0.536 -11.210 1.00 1.00 O ATOM 95 CB GLU A 8 12.880 -0.228 -7.910 1.00 1.00 C ATOM 96 CG GLU A 8 13.888 -1.146 -8.615 1.00 1.00 C ATOM 97 CD GLU A 8 13.188 -2.436 -9.065 1.00 1.00 C ATOM 98 OE1 GLU A 8 12.845 -3.235 -8.207 1.00 1.00 O ATOM 99 OE2 GLU A 8 13.009 -2.603 -10.261 1.00 1.00 O ATOM 0 H GLU A 8 10.962 1.284 -7.365 1.00 1.00 H new ATOM 0 HA GLU A 8 13.321 1.574 -8.995 1.00 1.00 H new ATOM 0 HB2 GLU A 8 13.321 0.177 -6.999 1.00 1.00 H new ATOM 0 HB3 GLU A 8 12.002 -0.801 -7.612 1.00 1.00 H new ATOM 0 HG2 GLU A 8 14.319 -0.635 -9.476 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.711 -1.384 -7.941 1.00 1.00 H new ATOM 106 N HIS A 9 10.871 -0.289 -10.200 1.00 1.00 N ATOM 107 CA HIS A 9 10.334 -0.844 -11.476 1.00 1.00 C ATOM 108 C HIS A 9 10.010 0.314 -12.418 1.00 1.00 C ATOM 109 O HIS A 9 10.050 0.168 -13.627 1.00 1.00 O ATOM 110 CB HIS A 9 9.073 -1.670 -11.203 1.00 1.00 C ATOM 111 CG HIS A 9 9.463 -3.093 -10.908 1.00 1.00 C ATOM 112 ND1 HIS A 9 10.087 -3.459 -9.726 1.00 1.00 N ATOM 113 CD2 HIS A 9 9.329 -4.250 -11.634 1.00 1.00 C ATOM 114 CE1 HIS A 9 10.304 -4.786 -9.776 1.00 1.00 C ATOM 115 NE2 HIS A 9 9.861 -5.318 -10.917 1.00 1.00 N ATOM 0 H HIS A 9 10.293 -0.460 -9.377 1.00 1.00 H new ATOM 0 HA HIS A 9 11.078 -1.495 -11.935 1.00 1.00 H new ATOM 0 HB2 HIS A 9 8.525 -1.249 -10.360 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.408 -1.635 -12.066 1.00 1.00 H new ATOM 0 HD2 HIS A 9 8.879 -4.321 -12.613 1.00 1.00 H new ATOM 0 HE1 HIS A 9 10.779 -5.352 -8.988 1.00 1.00 H new ATOM 0 HE2 HIS A 9 9.903 -6.296 -11.202 1.00 1.00 H new ATOM 123 N CYS A 10 9.733 1.474 -11.871 1.00 1.00 N ATOM 124 CA CYS A 10 9.457 2.658 -12.725 1.00 1.00 C ATOM 125 C CYS A 10 10.797 3.167 -13.270 1.00 1.00 C ATOM 126 O CYS A 10 10.871 3.695 -14.360 1.00 1.00 O ATOM 127 CB CYS A 10 8.782 3.753 -11.889 1.00 1.00 C ATOM 128 SG CYS A 10 7.198 4.200 -12.645 1.00 1.00 S ATOM 0 H CYS A 10 9.688 1.646 -10.867 1.00 1.00 H new ATOM 0 HA CYS A 10 8.792 2.391 -13.546 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.624 3.402 -10.869 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.428 4.629 -11.828 1.00 1.00 H new ATOM 133 N SER A 11 11.866 2.977 -12.521 1.00 1.00 N ATOM 134 CA SER A 11 13.216 3.423 -12.990 1.00 1.00 C ATOM 135 C SER A 11 13.580 2.661 -14.267 1.00 1.00 C ATOM 136 O SER A 11 14.291 3.168 -15.116 1.00 1.00 O ATOM 137 CB SER A 11 14.263 3.140 -11.908 1.00 1.00 C ATOM 138 OG SER A 11 14.026 3.986 -10.789 1.00 1.00 O ATOM 0 H SER A 11 11.856 2.531 -11.604 1.00 1.00 H new ATOM 0 HA SER A 11 13.195 4.494 -13.193 1.00 1.00 H new ATOM 0 HB2 SER A 11 14.215 2.094 -11.604 1.00 1.00 H new ATOM 0 HB3 SER A 11 15.265 3.311 -12.302 1.00 1.00 H new ATOM 0 HG SER A 11 13.140 3.796 -10.417 1.00 1.00 H new ATOM 144 N THR A 12 13.084 1.447 -14.399 1.00 1.00 N ATOM 145 CA THR A 12 13.365 0.615 -15.616 1.00 1.00 C ATOM 146 C THR A 12 13.253 1.469 -16.893 1.00 1.00 C ATOM 147 O THR A 12 14.114 1.419 -17.752 1.00 1.00 O ATOM 148 CB THR A 12 12.341 -0.526 -15.683 1.00 1.00 C ATOM 149 OG1 THR A 12 12.435 -1.317 -14.505 1.00 1.00 O ATOM 150 CG2 THR A 12 12.617 -1.402 -16.908 1.00 1.00 C ATOM 0 H THR A 12 12.489 0.994 -13.705 1.00 1.00 H new ATOM 0 HA THR A 12 14.377 0.216 -15.549 1.00 1.00 H new ATOM 0 HB THR A 12 11.339 -0.104 -15.762 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.676 -1.121 -13.918 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.887 -2.210 -16.950 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.541 -0.798 -17.812 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.620 -1.823 -16.836 1.00 1.00 H new ATOM 158 N GLN A 13 12.198 2.247 -17.020 1.00 1.00 N ATOM 159 CA GLN A 13 12.024 3.101 -18.239 1.00 1.00 C ATOM 160 C GLN A 13 12.155 4.587 -17.859 1.00 1.00 C ATOM 161 O GLN A 13 11.376 5.420 -18.292 1.00 1.00 O ATOM 162 CB GLN A 13 10.636 2.834 -18.843 1.00 1.00 C ATOM 163 CG GLN A 13 10.621 3.253 -20.318 1.00 1.00 C ATOM 164 CD GLN A 13 9.655 4.427 -20.513 1.00 1.00 C ATOM 165 OE1 GLN A 13 10.066 5.515 -20.866 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.378 4.254 -20.297 1.00 1.00 N ATOM 0 H GLN A 13 11.451 2.325 -16.330 1.00 1.00 H new ATOM 0 HA GLN A 13 12.794 2.858 -18.971 1.00 1.00 H new ATOM 0 HB2 GLN A 13 10.388 1.776 -18.754 1.00 1.00 H new ATOM 0 HB3 GLN A 13 9.877 3.387 -18.291 1.00 1.00 H new ATOM 0 HG2 GLN A 13 11.624 3.539 -20.635 1.00 1.00 H new ATOM 0 HG3 GLN A 13 10.317 2.412 -20.942 1.00 1.00 H new ATOM 0 HE21 GLN A 13 8.030 3.342 -20.001 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.729 5.031 -20.425 1.00 1.00 H new ATOM 175 N LYS A 14 13.143 4.923 -17.054 1.00 1.00 N ATOM 176 CA LYS A 14 13.344 6.349 -16.632 1.00 1.00 C ATOM 177 C LYS A 14 12.033 6.919 -16.059 1.00 1.00 C ATOM 178 O LYS A 14 11.738 8.094 -16.195 1.00 1.00 O ATOM 179 CB LYS A 14 13.796 7.176 -17.843 1.00 1.00 C ATOM 180 CG LYS A 14 15.110 7.892 -17.517 1.00 1.00 C ATOM 181 CD LYS A 14 14.981 9.381 -17.855 1.00 1.00 C ATOM 182 CE LYS A 14 14.997 9.567 -19.375 1.00 1.00 C ATOM 183 NZ LYS A 14 14.291 10.831 -19.732 1.00 1.00 N ATOM 0 H LYS A 14 13.821 4.265 -16.670 1.00 1.00 H new ATOM 0 HA LYS A 14 14.110 6.395 -15.858 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.929 6.528 -18.709 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.029 7.905 -18.105 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.351 7.768 -16.461 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.928 7.449 -18.085 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.055 9.779 -17.440 1.00 1.00 H new ATOM 0 HD3 LYS A 14 15.800 9.939 -17.402 1.00 1.00 H new ATOM 0 HE2 LYS A 14 16.025 9.598 -19.737 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.514 8.719 -19.860 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.303 10.956 -20.764 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 13.306 10.784 -19.400 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 14.771 11.636 -19.281 1.00 1.00 H new ATOM 197 N ALA A 15 11.253 6.084 -15.418 1.00 1.00 N ATOM 198 CA ALA A 15 9.958 6.538 -14.827 1.00 1.00 C ATOM 199 C ALA A 15 10.120 6.723 -13.313 1.00 1.00 C ATOM 200 O ALA A 15 11.046 6.205 -12.711 1.00 1.00 O ATOM 201 CB ALA A 15 8.884 5.481 -15.101 1.00 1.00 C ATOM 0 H ALA A 15 11.462 5.095 -15.278 1.00 1.00 H new ATOM 0 HA ALA A 15 9.663 7.487 -15.275 1.00 1.00 H new ATOM 0 HB1 ALA A 15 7.936 5.806 -14.672 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.769 5.349 -16.177 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.181 4.535 -14.649 1.00 1.00 H new ATOM 207 N GLN A 16 9.225 7.457 -12.693 1.00 1.00 N ATOM 208 CA GLN A 16 9.326 7.675 -11.216 1.00 1.00 C ATOM 209 C GLN A 16 7.989 7.362 -10.543 1.00 1.00 C ATOM 210 O GLN A 16 6.941 7.795 -10.986 1.00 1.00 O ATOM 211 CB GLN A 16 9.704 9.130 -10.931 1.00 1.00 C ATOM 212 CG GLN A 16 10.949 9.171 -10.041 1.00 1.00 C ATOM 213 CD GLN A 16 10.601 8.644 -8.645 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.983 7.548 -8.284 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.885 9.381 -7.838 1.00 1.00 N ATOM 0 H GLN A 16 8.432 7.912 -13.145 1.00 1.00 H new ATOM 0 HA GLN A 16 10.094 7.012 -10.818 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.895 9.657 -11.866 1.00 1.00 H new ATOM 0 HB3 GLN A 16 8.876 9.642 -10.440 1.00 1.00 H new ATOM 0 HG2 GLN A 16 11.743 8.567 -10.481 1.00 1.00 H new ATOM 0 HG3 GLN A 16 11.326 10.192 -9.972 1.00 1.00 H new ATOM 0 HE21 GLN A 16 9.563 10.301 -8.138 1.00 1.00 H new ATOM 0 HE22 GLN A 16 9.648 9.036 -6.908 1.00 1.00 H new ATOM 224 N ALA A 17 8.028 6.619 -9.465 1.00 1.00 N ATOM 225 CA ALA A 17 6.783 6.268 -8.735 1.00 1.00 C ATOM 226 C ALA A 17 6.730 7.043 -7.414 1.00 1.00 C ATOM 227 O ALA A 17 7.532 6.824 -6.522 1.00 1.00 O ATOM 228 CB ALA A 17 6.752 4.763 -8.458 1.00 1.00 C ATOM 0 H ALA A 17 8.883 6.239 -9.059 1.00 1.00 H new ATOM 0 HA ALA A 17 5.919 6.534 -9.343 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.837 4.510 -7.922 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.782 4.219 -9.402 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.615 4.487 -7.852 1.00 1.00 H new ATOM 234 N LYS A 18 5.797 7.958 -7.292 1.00 1.00 N ATOM 235 CA LYS A 18 5.683 8.766 -6.046 1.00 1.00 C ATOM 236 C LYS A 18 4.789 8.041 -5.029 1.00 1.00 C ATOM 237 O LYS A 18 3.577 8.029 -5.151 1.00 1.00 O ATOM 238 CB LYS A 18 5.082 10.136 -6.384 1.00 1.00 C ATOM 239 CG LYS A 18 5.037 11.005 -5.123 1.00 1.00 C ATOM 240 CD LYS A 18 5.272 12.471 -5.499 1.00 1.00 C ATOM 241 CE LYS A 18 6.560 12.971 -4.838 1.00 1.00 C ATOM 242 NZ LYS A 18 6.271 13.407 -3.441 1.00 1.00 N ATOM 0 H LYS A 18 5.107 8.178 -8.010 1.00 1.00 H new ATOM 0 HA LYS A 18 6.673 8.900 -5.610 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.678 10.626 -7.154 1.00 1.00 H new ATOM 0 HB3 LYS A 18 4.077 10.013 -6.789 1.00 1.00 H new ATOM 0 HG2 LYS A 18 4.072 10.896 -4.629 1.00 1.00 H new ATOM 0 HG3 LYS A 18 5.797 10.675 -4.415 1.00 1.00 H new ATOM 0 HD2 LYS A 18 5.344 12.572 -6.582 1.00 1.00 H new ATOM 0 HD3 LYS A 18 4.427 13.079 -5.178 1.00 1.00 H new ATOM 0 HE2 LYS A 18 7.309 12.180 -4.835 1.00 1.00 H new ATOM 0 HE3 LYS A 18 6.975 13.801 -5.410 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 7.165 13.552 -2.931 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 5.734 14.298 -3.459 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 5.711 12.676 -2.958 1.00 1.00 H new ATOM 256 N CYS A 19 5.385 7.446 -4.021 1.00 1.00 N ATOM 257 CA CYS A 19 4.585 6.730 -2.978 1.00 1.00 C ATOM 258 C CYS A 19 4.172 7.739 -1.898 1.00 1.00 C ATOM 259 O CYS A 19 5.001 8.243 -1.159 1.00 1.00 O ATOM 260 CB CYS A 19 5.435 5.609 -2.355 1.00 1.00 C ATOM 261 SG CYS A 19 4.954 5.363 -0.623 1.00 1.00 S ATOM 0 H CYS A 19 6.395 7.426 -3.877 1.00 1.00 H new ATOM 0 HA CYS A 19 3.696 6.287 -3.426 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.299 4.684 -2.915 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.493 5.866 -2.415 1.00 1.00 H new ATOM 266 N ASP A 20 2.897 8.042 -1.808 1.00 1.00 N ATOM 267 CA ASP A 20 2.424 9.023 -0.782 1.00 1.00 C ATOM 268 C ASP A 20 1.043 8.613 -0.267 1.00 1.00 C ATOM 269 O ASP A 20 0.174 8.241 -1.035 1.00 1.00 O ATOM 270 CB ASP A 20 2.349 10.422 -1.403 1.00 1.00 C ATOM 271 CG ASP A 20 3.676 11.157 -1.184 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.817 11.793 -0.152 1.00 1.00 O ATOM 273 OD2 ASP A 20 4.529 11.072 -2.053 1.00 1.00 O ATOM 0 H ASP A 20 2.165 7.651 -2.401 1.00 1.00 H new ATOM 0 HA ASP A 20 3.126 9.035 0.052 1.00 1.00 H new ATOM 0 HB2 ASP A 20 2.136 10.346 -2.469 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.531 10.986 -0.954 1.00 1.00 H new ATOM 278 N ASN A 21 0.845 8.671 1.034 1.00 1.00 N ATOM 279 CA ASN A 21 -0.473 8.278 1.629 1.00 1.00 C ATOM 280 C ASN A 21 -0.838 6.863 1.151 1.00 1.00 C ATOM 281 O ASN A 21 -1.984 6.568 0.859 1.00 1.00 O ATOM 282 CB ASN A 21 -1.551 9.281 1.192 1.00 1.00 C ATOM 283 CG ASN A 21 -2.670 9.321 2.236 1.00 1.00 C ATOM 284 OD1 ASN A 21 -3.712 8.724 2.049 1.00 1.00 O ATOM 285 ND2 ASN A 21 -2.500 10.006 3.335 1.00 1.00 N ATOM 0 H ASN A 21 1.546 8.976 1.710 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.408 8.284 2.717 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.113 10.272 1.075 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -1.956 8.995 0.221 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -3.241 10.039 4.035 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -1.626 10.508 3.493 1.00 1.00 H new ATOM 292 N ASP A 22 0.146 5.992 1.058 1.00 1.00 N ATOM 293 CA ASP A 22 -0.099 4.594 0.586 1.00 1.00 C ATOM 294 C ASP A 22 -0.562 4.619 -0.883 1.00 1.00 C ATOM 295 O ASP A 22 -1.319 3.768 -1.318 1.00 1.00 O ATOM 296 CB ASP A 22 -1.166 3.927 1.468 1.00 1.00 C ATOM 297 CG ASP A 22 -0.926 2.413 1.514 1.00 1.00 C ATOM 298 OD1 ASP A 22 -0.089 1.988 2.295 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.584 1.705 0.770 1.00 1.00 O ATOM 0 H ASP A 22 1.117 6.197 1.293 1.00 1.00 H new ATOM 0 HA ASP A 22 0.825 4.020 0.657 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -1.130 4.341 2.475 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.160 4.135 1.073 1.00 1.00 H new ATOM 304 N LYS A 23 -0.111 5.592 -1.651 1.00 1.00 N ATOM 305 CA LYS A 23 -0.522 5.671 -3.086 1.00 1.00 C ATOM 306 C LYS A 23 0.716 5.866 -3.972 1.00 1.00 C ATOM 307 O LYS A 23 1.286 6.941 -4.032 1.00 1.00 O ATOM 308 CB LYS A 23 -1.487 6.847 -3.278 1.00 1.00 C ATOM 309 CG LYS A 23 -2.927 6.330 -3.307 1.00 1.00 C ATOM 310 CD LYS A 23 -3.512 6.347 -1.891 1.00 1.00 C ATOM 311 CE LYS A 23 -3.882 7.782 -1.502 1.00 1.00 C ATOM 312 NZ LYS A 23 -5.286 8.068 -1.915 1.00 1.00 N ATOM 0 H LYS A 23 0.522 6.330 -1.341 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.020 4.744 -3.370 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.365 7.567 -2.469 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.259 7.370 -4.207 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -3.533 6.950 -3.968 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -2.952 5.317 -3.709 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.394 5.708 -1.844 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -2.788 5.943 -1.183 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -3.775 7.917 -0.426 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.201 8.486 -1.981 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.534 9.042 -1.650 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.374 7.956 -2.945 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.930 7.405 -1.438 1.00 1.00 H new ATOM 326 N CYS A 24 1.127 4.826 -4.660 1.00 1.00 N ATOM 327 CA CYS A 24 2.320 4.922 -5.556 1.00 1.00 C ATOM 328 C CYS A 24 1.884 5.469 -6.922 1.00 1.00 C ATOM 329 O CYS A 24 1.013 4.915 -7.572 1.00 1.00 O ATOM 330 CB CYS A 24 2.941 3.528 -5.724 1.00 1.00 C ATOM 331 SG CYS A 24 3.872 3.451 -7.276 1.00 1.00 S ATOM 0 H CYS A 24 0.682 3.908 -4.637 1.00 1.00 H new ATOM 0 HA CYS A 24 3.059 5.594 -5.119 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.600 3.310 -4.883 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.159 2.769 -5.721 1.00 1.00 H new ATOM 336 N VAL A 25 2.481 6.555 -7.356 1.00 1.00 N ATOM 337 CA VAL A 25 2.109 7.152 -8.675 1.00 1.00 C ATOM 338 C VAL A 25 3.269 6.967 -9.664 1.00 1.00 C ATOM 339 O VAL A 25 4.177 7.778 -9.731 1.00 1.00 O ATOM 340 CB VAL A 25 1.807 8.648 -8.495 1.00 1.00 C ATOM 341 CG1 VAL A 25 1.281 9.230 -9.810 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.747 8.830 -7.402 1.00 1.00 C ATOM 0 H VAL A 25 3.213 7.054 -6.850 1.00 1.00 H new ATOM 0 HA VAL A 25 1.222 6.654 -9.065 1.00 1.00 H new ATOM 0 HB VAL A 25 2.722 9.166 -8.208 1.00 1.00 H new ATOM 0 HG11 VAL A 25 1.068 10.291 -9.679 1.00 1.00 H new ATOM 0 HG12 VAL A 25 2.032 9.104 -10.590 1.00 1.00 H new ATOM 0 HG13 VAL A 25 0.368 8.709 -10.099 1.00 1.00 H new ATOM 0 HG21 VAL A 25 0.534 9.891 -7.275 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.166 8.308 -7.690 1.00 1.00 H new ATOM 0 HG23 VAL A 25 1.119 8.420 -6.463 1.00 1.00 H new ATOM 352 N CYS A 26 3.240 5.900 -10.431 1.00 1.00 N ATOM 353 CA CYS A 26 4.331 5.643 -11.421 1.00 1.00 C ATOM 354 C CYS A 26 4.167 6.577 -12.627 1.00 1.00 C ATOM 355 O CYS A 26 3.109 6.649 -13.229 1.00 1.00 O ATOM 356 CB CYS A 26 4.269 4.183 -11.886 1.00 1.00 C ATOM 357 SG CYS A 26 5.813 3.344 -11.449 1.00 1.00 S ATOM 0 H CYS A 26 2.503 5.195 -10.412 1.00 1.00 H new ATOM 0 HA CYS A 26 5.296 5.832 -10.951 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.423 3.677 -11.420 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.112 4.140 -12.964 1.00 1.00 H new ATOM 362 N GLU A 27 5.209 7.294 -12.976 1.00 1.00 N ATOM 363 CA GLU A 27 5.141 8.232 -14.132 1.00 1.00 C ATOM 364 C GLU A 27 6.272 7.908 -15.123 1.00 1.00 C ATOM 365 O GLU A 27 7.421 8.240 -14.878 1.00 1.00 O ATOM 366 CB GLU A 27 5.293 9.669 -13.622 1.00 1.00 C ATOM 367 CG GLU A 27 5.000 10.647 -14.761 1.00 1.00 C ATOM 368 CD GLU A 27 5.236 12.084 -14.282 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.298 12.684 -13.783 1.00 1.00 O ATOM 370 OE2 GLU A 27 6.352 12.560 -14.425 1.00 1.00 O ATOM 0 H GLU A 27 6.111 7.266 -12.501 1.00 1.00 H new ATOM 0 HA GLU A 27 4.182 8.125 -14.638 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.610 9.846 -12.791 1.00 1.00 H new ATOM 0 HB3 GLU A 27 6.303 9.827 -13.243 1.00 1.00 H new ATOM 0 HG2 GLU A 27 5.641 10.428 -15.615 1.00 1.00 H new ATOM 0 HG3 GLU A 27 3.970 10.530 -15.098 1.00 1.00 H new