USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=6 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+ -178:sc= -0.802 (180deg=-0.862) USER MOD Single : A 2 SER OG : rot 120:sc= 0.777 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 11 SER OG : rot -88:sc= 1.24 USER MOD Single : A 12 THR OG1 : rot 109:sc= 0.427 USER MOD Single : A 13 GLN : amide:sc= -0.285 K(o=-0.29,f=-3.5!) USER MOD Single : A 14 LYS NZ :NH3+ -121:sc= -0.117 (180deg=-0.851) USER MOD Single : A 16 GLN : amide:sc= 0.421 X(o=0.42,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0411) USER MOD Single : A 21 ASN : amide:sc= 0.00142 X(o=0.0014,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.963 0.179 -0.414 1.00 1.00 N ATOM 2 CA VAL A 1 1.830 0.176 -1.635 1.00 1.00 C ATOM 3 C VAL A 1 3.296 0.358 -1.227 1.00 1.00 C ATOM 4 O VAL A 1 3.601 1.033 -0.258 1.00 1.00 O ATOM 5 CB VAL A 1 1.419 1.316 -2.586 1.00 1.00 C ATOM 6 CG1 VAL A 1 -0.060 1.198 -2.934 1.00 1.00 C ATOM 7 CG2 VAL A 1 1.678 2.672 -1.921 1.00 1.00 C ATOM 0 H1 VAL A 1 -0.027 0.021 -0.691 1.00 1.00 H new ATOM 0 H2 VAL A 1 1.267 -0.579 0.230 1.00 1.00 H new ATOM 0 H3 VAL A 1 1.046 1.097 0.068 1.00 1.00 H new ATOM 0 HA VAL A 1 1.707 -0.777 -2.149 1.00 1.00 H new ATOM 0 HB VAL A 1 2.011 1.241 -3.498 1.00 1.00 H new ATOM 0 HG11 VAL A 1 -0.341 2.008 -3.607 1.00 1.00 H new ATOM 0 HG12 VAL A 1 -0.244 0.241 -3.422 1.00 1.00 H new ATOM 0 HG13 VAL A 1 -0.654 1.260 -2.022 1.00 1.00 H new ATOM 0 HG21 VAL A 1 1.385 3.472 -2.600 1.00 1.00 H new ATOM 0 HG22 VAL A 1 1.096 2.744 -1.002 1.00 1.00 H new ATOM 0 HG23 VAL A 1 2.738 2.766 -1.687 1.00 1.00 H new ATOM 19 N SER A 2 4.206 -0.229 -1.962 1.00 1.00 N ATOM 20 CA SER A 2 5.656 -0.093 -1.631 1.00 1.00 C ATOM 21 C SER A 2 6.173 1.253 -2.118 1.00 1.00 C ATOM 22 O SER A 2 5.726 1.780 -3.123 1.00 1.00 O ATOM 23 CB SER A 2 6.457 -1.213 -2.314 1.00 1.00 C ATOM 24 OG SER A 2 7.811 -0.788 -2.508 1.00 1.00 O ATOM 0 H SER A 2 4.005 -0.800 -2.783 1.00 1.00 H new ATOM 0 HA SER A 2 5.777 -0.164 -0.550 1.00 1.00 H new ATOM 0 HB2 SER A 2 6.433 -2.115 -1.703 1.00 1.00 H new ATOM 0 HB3 SER A 2 6.004 -1.465 -3.273 1.00 1.00 H new ATOM 0 HG SER A 2 8.416 -1.393 -2.030 1.00 1.00 H new ATOM 30 N CYS A 3 7.139 1.796 -1.424 1.00 1.00 N ATOM 31 CA CYS A 3 7.735 3.086 -1.842 1.00 1.00 C ATOM 32 C CYS A 3 9.196 2.840 -2.237 1.00 1.00 C ATOM 33 O CYS A 3 10.043 3.711 -2.124 1.00 1.00 O ATOM 34 CB CYS A 3 7.641 4.099 -0.694 1.00 1.00 C ATOM 35 SG CYS A 3 5.996 4.000 0.052 1.00 1.00 S ATOM 0 H CYS A 3 7.540 1.392 -0.578 1.00 1.00 H new ATOM 0 HA CYS A 3 7.195 3.496 -2.696 1.00 1.00 H new ATOM 0 HB2 CYS A 3 8.406 3.891 0.054 1.00 1.00 H new ATOM 0 HB3 CYS A 3 7.825 5.107 -1.066 1.00 1.00 H new ATOM 40 N GLU A 4 9.484 1.650 -2.715 1.00 1.00 N ATOM 41 CA GLU A 4 10.867 1.303 -3.140 1.00 1.00 C ATOM 42 C GLU A 4 10.800 0.491 -4.437 1.00 1.00 C ATOM 43 O GLU A 4 11.357 0.881 -5.446 1.00 1.00 O ATOM 44 CB GLU A 4 11.559 0.483 -2.046 1.00 1.00 C ATOM 45 CG GLU A 4 12.512 1.385 -1.253 1.00 1.00 C ATOM 46 CD GLU A 4 13.778 1.651 -2.074 1.00 1.00 C ATOM 47 OE1 GLU A 4 14.709 0.867 -1.963 1.00 1.00 O ATOM 48 OE2 GLU A 4 13.798 2.632 -2.801 1.00 1.00 O ATOM 0 H GLU A 4 8.804 0.898 -2.827 1.00 1.00 H new ATOM 0 HA GLU A 4 11.439 2.216 -3.308 1.00 1.00 H new ATOM 0 HB2 GLU A 4 10.815 0.047 -1.379 1.00 1.00 H new ATOM 0 HB3 GLU A 4 12.111 -0.344 -2.492 1.00 1.00 H new ATOM 0 HG2 GLU A 4 12.019 2.327 -1.012 1.00 1.00 H new ATOM 0 HG3 GLU A 4 12.774 0.911 -0.307 1.00 1.00 H new ATOM 55 N ASP A 5 10.099 -0.612 -4.422 1.00 1.00 N ATOM 56 CA ASP A 5 9.966 -1.444 -5.657 1.00 1.00 C ATOM 57 C ASP A 5 9.083 -0.707 -6.674 1.00 1.00 C ATOM 58 O ASP A 5 9.273 -0.829 -7.869 1.00 1.00 O ATOM 59 CB ASP A 5 9.328 -2.792 -5.305 1.00 1.00 C ATOM 60 CG ASP A 5 9.549 -3.786 -6.453 1.00 1.00 C ATOM 61 OD1 ASP A 5 10.565 -4.462 -6.436 1.00 1.00 O ATOM 62 OD2 ASP A 5 8.699 -3.853 -7.325 1.00 1.00 O ATOM 0 H ASP A 5 9.610 -0.975 -3.604 1.00 1.00 H new ATOM 0 HA ASP A 5 10.953 -1.615 -6.087 1.00 1.00 H new ATOM 0 HB2 ASP A 5 9.764 -3.182 -4.385 1.00 1.00 H new ATOM 0 HB3 ASP A 5 8.261 -2.664 -5.123 1.00 1.00 H new ATOM 67 N CYS A 6 8.123 0.053 -6.202 1.00 1.00 N ATOM 68 CA CYS A 6 7.222 0.814 -7.125 1.00 1.00 C ATOM 69 C CYS A 6 8.051 1.767 -8.007 1.00 1.00 C ATOM 70 O CYS A 6 7.959 1.701 -9.219 1.00 1.00 O ATOM 71 CB CYS A 6 6.205 1.617 -6.305 1.00 1.00 C ATOM 72 SG CYS A 6 4.559 1.441 -7.034 1.00 1.00 S ATOM 0 H CYS A 6 7.924 0.179 -5.210 1.00 1.00 H new ATOM 0 HA CYS A 6 6.693 0.110 -7.767 1.00 1.00 H new ATOM 0 HB2 CYS A 6 6.196 1.265 -5.273 1.00 1.00 H new ATOM 0 HB3 CYS A 6 6.492 2.668 -6.281 1.00 1.00 H new ATOM 77 N PRO A 7 8.846 2.620 -7.380 1.00 1.00 N ATOM 78 CA PRO A 7 9.704 3.581 -8.106 1.00 1.00 C ATOM 79 C PRO A 7 10.878 2.863 -8.788 1.00 1.00 C ATOM 80 O PRO A 7 11.302 3.255 -9.860 1.00 1.00 O ATOM 81 CB PRO A 7 10.183 4.543 -7.015 1.00 1.00 C ATOM 82 CG PRO A 7 10.035 3.789 -5.676 1.00 1.00 C ATOM 83 CD PRO A 7 8.969 2.704 -5.906 1.00 1.00 C ATOM 0 HA PRO A 7 9.179 4.098 -8.909 1.00 1.00 H new ATOM 0 HB2 PRO A 7 11.219 4.837 -7.183 1.00 1.00 H new ATOM 0 HB3 PRO A 7 9.589 5.457 -7.014 1.00 1.00 H new ATOM 0 HG2 PRO A 7 10.983 3.344 -5.373 1.00 1.00 H new ATOM 0 HG3 PRO A 7 9.733 4.468 -4.879 1.00 1.00 H new ATOM 0 HD2 PRO A 7 9.274 1.749 -5.477 1.00 1.00 H new ATOM 0 HD3 PRO A 7 8.020 2.974 -5.442 1.00 1.00 H new ATOM 91 N GLU A 8 11.398 1.808 -8.189 1.00 1.00 N ATOM 92 CA GLU A 8 12.532 1.067 -8.828 1.00 1.00 C ATOM 93 C GLU A 8 12.037 0.430 -10.125 1.00 1.00 C ATOM 94 O GLU A 8 12.672 0.530 -11.164 1.00 1.00 O ATOM 95 CB GLU A 8 13.055 -0.012 -7.883 1.00 1.00 C ATOM 96 CG GLU A 8 14.406 0.410 -7.299 1.00 1.00 C ATOM 97 CD GLU A 8 14.193 1.051 -5.923 1.00 1.00 C ATOM 98 OE1 GLU A 8 13.976 2.251 -5.874 1.00 1.00 O ATOM 99 OE2 GLU A 8 14.253 0.330 -4.940 1.00 1.00 O ATOM 0 H GLU A 8 11.086 1.435 -7.293 1.00 1.00 H new ATOM 0 HA GLU A 8 13.345 1.760 -9.044 1.00 1.00 H new ATOM 0 HB2 GLU A 8 12.339 -0.180 -7.079 1.00 1.00 H new ATOM 0 HB3 GLU A 8 13.160 -0.956 -8.418 1.00 1.00 H new ATOM 0 HG2 GLU A 8 15.062 -0.456 -7.210 1.00 1.00 H new ATOM 0 HG3 GLU A 8 14.898 1.116 -7.968 1.00 1.00 H new ATOM 106 N HIS A 9 10.897 -0.195 -10.075 1.00 1.00 N ATOM 107 CA HIS A 9 10.335 -0.819 -11.305 1.00 1.00 C ATOM 108 C HIS A 9 9.986 0.277 -12.303 1.00 1.00 C ATOM 109 O HIS A 9 10.010 0.068 -13.503 1.00 1.00 O ATOM 110 CB HIS A 9 9.082 -1.634 -10.959 1.00 1.00 C ATOM 111 CG HIS A 9 8.796 -2.609 -12.068 1.00 1.00 C ATOM 112 ND1 HIS A 9 9.529 -3.772 -12.239 1.00 1.00 N ATOM 113 CD2 HIS A 9 7.859 -2.606 -13.073 1.00 1.00 C ATOM 114 CE1 HIS A 9 9.028 -4.415 -13.309 1.00 1.00 C ATOM 115 NE2 HIS A 9 8.009 -3.747 -13.856 1.00 1.00 N ATOM 0 H HIS A 9 10.328 -0.302 -9.235 1.00 1.00 H new ATOM 0 HA HIS A 9 11.074 -1.490 -11.743 1.00 1.00 H new ATOM 0 HB2 HIS A 9 9.230 -2.168 -10.020 1.00 1.00 H new ATOM 0 HB3 HIS A 9 8.230 -0.969 -10.817 1.00 1.00 H new ATOM 0 HD2 HIS A 9 7.119 -1.836 -13.231 1.00 1.00 H new ATOM 0 HE1 HIS A 9 9.404 -5.357 -13.681 1.00 1.00 H new ATOM 0 HE2 HIS A 9 7.459 -4.015 -14.672 1.00 1.00 H new ATOM 123 N CYS A 10 9.703 1.459 -11.814 1.00 1.00 N ATOM 124 CA CYS A 10 9.402 2.592 -12.726 1.00 1.00 C ATOM 125 C CYS A 10 10.726 3.089 -13.316 1.00 1.00 C ATOM 126 O CYS A 10 10.779 3.559 -14.435 1.00 1.00 O ATOM 127 CB CYS A 10 8.725 3.724 -11.942 1.00 1.00 C ATOM 128 SG CYS A 10 7.179 4.187 -12.762 1.00 1.00 S ATOM 0 H CYS A 10 9.669 1.683 -10.819 1.00 1.00 H new ATOM 0 HA CYS A 10 8.730 2.270 -13.521 1.00 1.00 H new ATOM 0 HB2 CYS A 10 8.525 3.403 -10.920 1.00 1.00 H new ATOM 0 HB3 CYS A 10 9.389 4.586 -11.881 1.00 1.00 H new ATOM 133 N SER A 11 11.810 2.952 -12.573 1.00 1.00 N ATOM 134 CA SER A 11 13.147 3.394 -13.088 1.00 1.00 C ATOM 135 C SER A 11 13.520 2.543 -14.308 1.00 1.00 C ATOM 136 O SER A 11 14.247 2.983 -15.180 1.00 1.00 O ATOM 137 CB SER A 11 14.208 3.250 -11.984 1.00 1.00 C ATOM 138 OG SER A 11 14.754 1.934 -11.993 1.00 1.00 O ATOM 0 H SER A 11 11.821 2.553 -11.634 1.00 1.00 H new ATOM 0 HA SER A 11 13.101 4.442 -13.383 1.00 1.00 H new ATOM 0 HB2 SER A 11 15.002 3.982 -12.135 1.00 1.00 H new ATOM 0 HB3 SER A 11 13.762 3.460 -11.012 1.00 1.00 H new ATOM 0 HG SER A 11 14.206 1.349 -11.429 1.00 1.00 H new ATOM 144 N THR A 12 13.010 1.327 -14.365 1.00 1.00 N ATOM 145 CA THR A 12 13.292 0.409 -15.515 1.00 1.00 C ATOM 146 C THR A 12 13.242 1.177 -16.848 1.00 1.00 C ATOM 147 O THR A 12 14.101 1.012 -17.695 1.00 1.00 O ATOM 148 CB THR A 12 12.231 -0.688 -15.533 1.00 1.00 C ATOM 149 OG1 THR A 12 12.301 -1.435 -14.323 1.00 1.00 O ATOM 150 CG2 THR A 12 12.469 -1.624 -16.723 1.00 1.00 C ATOM 0 H THR A 12 12.401 0.931 -13.649 1.00 1.00 H new ATOM 0 HA THR A 12 14.288 -0.018 -15.395 1.00 1.00 H new ATOM 0 HB THR A 12 11.246 -0.232 -15.626 1.00 1.00 H new ATOM 0 HG1 THR A 12 11.517 -1.235 -13.769 1.00 1.00 H new ATOM 0 HG21 THR A 12 11.708 -2.405 -16.730 1.00 1.00 H new ATOM 0 HG22 THR A 12 12.413 -1.055 -17.651 1.00 1.00 H new ATOM 0 HG23 THR A 12 13.455 -2.080 -16.636 1.00 1.00 H new ATOM 158 N GLN A 13 12.240 2.009 -17.038 1.00 1.00 N ATOM 159 CA GLN A 13 12.126 2.782 -18.316 1.00 1.00 C ATOM 160 C GLN A 13 12.271 4.286 -18.029 1.00 1.00 C ATOM 161 O GLN A 13 11.500 5.097 -18.514 1.00 1.00 O ATOM 162 CB GLN A 13 10.763 2.499 -18.959 1.00 1.00 C ATOM 163 CG GLN A 13 10.663 1.017 -19.332 1.00 1.00 C ATOM 164 CD GLN A 13 9.513 0.369 -18.555 1.00 1.00 C ATOM 165 OE1 GLN A 13 9.695 -0.079 -17.444 1.00 1.00 O ATOM 166 NE2 GLN A 13 8.327 0.305 -19.099 1.00 1.00 N ATOM 0 H GLN A 13 11.497 2.184 -16.361 1.00 1.00 H new ATOM 0 HA GLN A 13 12.918 2.476 -19.000 1.00 1.00 H new ATOM 0 HB2 GLN A 13 9.963 2.764 -18.268 1.00 1.00 H new ATOM 0 HB3 GLN A 13 10.635 3.117 -19.848 1.00 1.00 H new ATOM 0 HG2 GLN A 13 10.496 0.912 -20.404 1.00 1.00 H new ATOM 0 HG3 GLN A 13 11.601 0.510 -19.104 1.00 1.00 H new ATOM 0 HE21 GLN A 13 8.174 0.682 -20.034 1.00 1.00 H new ATOM 0 HE22 GLN A 13 7.554 -0.122 -18.588 1.00 1.00 H new ATOM 175 N LYS A 14 13.260 4.661 -17.243 1.00 1.00 N ATOM 176 CA LYS A 14 13.479 6.106 -16.908 1.00 1.00 C ATOM 177 C LYS A 14 12.183 6.714 -16.338 1.00 1.00 C ATOM 178 O LYS A 14 11.872 7.869 -16.565 1.00 1.00 O ATOM 179 CB LYS A 14 13.908 6.859 -18.174 1.00 1.00 C ATOM 180 CG LYS A 14 15.382 7.259 -18.058 1.00 1.00 C ATOM 181 CD LYS A 14 15.514 8.782 -18.178 1.00 1.00 C ATOM 182 CE LYS A 14 15.356 9.195 -19.643 1.00 1.00 C ATOM 183 NZ LYS A 14 15.236 10.680 -19.734 1.00 1.00 N ATOM 0 H LYS A 14 13.929 4.019 -16.817 1.00 1.00 H new ATOM 0 HA LYS A 14 14.263 6.193 -16.156 1.00 1.00 H new ATOM 0 HB2 LYS A 14 13.759 6.230 -19.052 1.00 1.00 H new ATOM 0 HB3 LYS A 14 13.289 7.746 -18.309 1.00 1.00 H new ATOM 0 HG2 LYS A 14 15.786 6.923 -17.103 1.00 1.00 H new ATOM 0 HG3 LYS A 14 15.964 6.771 -18.840 1.00 1.00 H new ATOM 0 HD2 LYS A 14 14.756 9.272 -17.567 1.00 1.00 H new ATOM 0 HD3 LYS A 14 16.485 9.104 -17.801 1.00 1.00 H new ATOM 0 HE2 LYS A 14 16.214 8.853 -20.222 1.00 1.00 H new ATOM 0 HE3 LYS A 14 14.473 8.722 -20.072 1.00 1.00 H new ATOM 0 HZ1 LYS A 14 14.332 10.928 -20.185 1.00 1.00 H new ATOM 0 HZ2 LYS A 14 15.271 11.090 -18.779 1.00 1.00 H new ATOM 0 HZ3 LYS A 14 16.021 11.058 -20.302 1.00 1.00 H new ATOM 197 N ALA A 15 11.434 5.932 -15.595 1.00 1.00 N ATOM 198 CA ALA A 15 10.158 6.436 -14.998 1.00 1.00 C ATOM 199 C ALA A 15 10.309 6.531 -13.471 1.00 1.00 C ATOM 200 O ALA A 15 11.289 6.076 -12.905 1.00 1.00 O ATOM 201 CB ALA A 15 9.023 5.465 -15.347 1.00 1.00 C ATOM 0 H ALA A 15 11.655 4.961 -15.376 1.00 1.00 H new ATOM 0 HA ALA A 15 9.928 7.424 -15.397 1.00 1.00 H new ATOM 0 HB1 ALA A 15 8.090 5.826 -14.915 1.00 1.00 H new ATOM 0 HB2 ALA A 15 8.920 5.400 -16.430 1.00 1.00 H new ATOM 0 HB3 ALA A 15 9.252 4.478 -14.944 1.00 1.00 H new ATOM 207 N GLN A 16 9.347 7.124 -12.803 1.00 1.00 N ATOM 208 CA GLN A 16 9.430 7.259 -11.317 1.00 1.00 C ATOM 209 C GLN A 16 8.044 7.042 -10.692 1.00 1.00 C ATOM 210 O GLN A 16 7.038 7.474 -11.223 1.00 1.00 O ATOM 211 CB GLN A 16 9.945 8.657 -10.960 1.00 1.00 C ATOM 212 CG GLN A 16 9.118 9.729 -11.685 1.00 1.00 C ATOM 213 CD GLN A 16 9.946 10.336 -12.822 1.00 1.00 C ATOM 214 OE1 GLN A 16 10.862 11.099 -12.583 1.00 1.00 O ATOM 215 NE2 GLN A 16 9.660 10.029 -14.059 1.00 1.00 N ATOM 0 H GLN A 16 8.508 7.520 -13.226 1.00 1.00 H new ATOM 0 HA GLN A 16 10.116 6.508 -10.926 1.00 1.00 H new ATOM 0 HB2 GLN A 16 9.887 8.810 -9.882 1.00 1.00 H new ATOM 0 HB3 GLN A 16 10.995 8.748 -11.238 1.00 1.00 H new ATOM 0 HG2 GLN A 16 8.203 9.290 -12.082 1.00 1.00 H new ATOM 0 HG3 GLN A 16 8.819 10.508 -10.984 1.00 1.00 H new ATOM 0 HE21 GLN A 16 8.892 9.389 -14.261 1.00 1.00 H new ATOM 0 HE22 GLN A 16 10.205 10.429 -14.823 1.00 1.00 H new ATOM 224 N ALA A 17 7.996 6.376 -9.561 1.00 1.00 N ATOM 225 CA ALA A 17 6.698 6.126 -8.880 1.00 1.00 C ATOM 226 C ALA A 17 6.660 6.902 -7.560 1.00 1.00 C ATOM 227 O ALA A 17 7.440 6.647 -6.658 1.00 1.00 O ATOM 228 CB ALA A 17 6.537 4.626 -8.608 1.00 1.00 C ATOM 0 H ALA A 17 8.812 5.994 -9.082 1.00 1.00 H new ATOM 0 HA ALA A 17 5.881 6.460 -9.519 1.00 1.00 H new ATOM 0 HB1 ALA A 17 5.585 4.447 -8.109 1.00 1.00 H new ATOM 0 HB2 ALA A 17 6.560 4.081 -9.551 1.00 1.00 H new ATOM 0 HB3 ALA A 17 7.351 4.282 -7.970 1.00 1.00 H new ATOM 234 N LYS A 18 5.766 7.855 -7.447 1.00 1.00 N ATOM 235 CA LYS A 18 5.677 8.664 -6.195 1.00 1.00 C ATOM 236 C LYS A 18 4.763 7.970 -5.176 1.00 1.00 C ATOM 237 O LYS A 18 3.561 7.878 -5.361 1.00 1.00 O ATOM 238 CB LYS A 18 5.145 10.071 -6.517 1.00 1.00 C ATOM 239 CG LYS A 18 3.747 9.983 -7.145 1.00 1.00 C ATOM 240 CD LYS A 18 3.608 11.040 -8.245 1.00 1.00 C ATOM 241 CE LYS A 18 2.617 12.120 -7.800 1.00 1.00 C ATOM 242 NZ LYS A 18 1.222 11.640 -8.020 1.00 1.00 N ATOM 0 H LYS A 18 5.093 8.106 -8.171 1.00 1.00 H new ATOM 0 HA LYS A 18 6.673 8.754 -5.761 1.00 1.00 H new ATOM 0 HB2 LYS A 18 5.105 10.669 -5.606 1.00 1.00 H new ATOM 0 HB3 LYS A 18 5.827 10.577 -7.201 1.00 1.00 H new ATOM 0 HG2 LYS A 18 3.586 8.988 -7.561 1.00 1.00 H new ATOM 0 HG3 LYS A 18 2.984 10.136 -6.381 1.00 1.00 H new ATOM 0 HD2 LYS A 18 4.579 11.488 -8.457 1.00 1.00 H new ATOM 0 HD3 LYS A 18 3.263 10.575 -9.169 1.00 1.00 H new ATOM 0 HE2 LYS A 18 2.769 12.356 -6.747 1.00 1.00 H new ATOM 0 HE3 LYS A 18 2.789 13.039 -8.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 0.559 12.432 -7.896 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 1.133 11.261 -8.985 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.000 10.892 -7.333 1.00 1.00 H new ATOM 256 N CYS A 19 5.329 7.491 -4.092 1.00 1.00 N ATOM 257 CA CYS A 19 4.514 6.809 -3.039 1.00 1.00 C ATOM 258 C CYS A 19 4.096 7.853 -1.993 1.00 1.00 C ATOM 259 O CYS A 19 4.931 8.469 -1.351 1.00 1.00 O ATOM 260 CB CYS A 19 5.351 5.700 -2.380 1.00 1.00 C ATOM 261 SG CYS A 19 5.029 5.650 -0.595 1.00 1.00 S ATOM 0 H CYS A 19 6.328 7.545 -3.892 1.00 1.00 H new ATOM 0 HA CYS A 19 3.625 6.358 -3.480 1.00 1.00 H new ATOM 0 HB2 CYS A 19 5.109 4.736 -2.828 1.00 1.00 H new ATOM 0 HB3 CYS A 19 6.411 5.878 -2.561 1.00 1.00 H new ATOM 266 N ASP A 20 2.811 8.062 -1.825 1.00 1.00 N ATOM 267 CA ASP A 20 2.334 9.070 -0.828 1.00 1.00 C ATOM 268 C ASP A 20 1.000 8.618 -0.232 1.00 1.00 C ATOM 269 O ASP A 20 0.095 8.229 -0.947 1.00 1.00 O ATOM 270 CB ASP A 20 2.159 10.430 -1.512 1.00 1.00 C ATOM 271 CG ASP A 20 2.042 11.530 -0.453 1.00 1.00 C ATOM 272 OD1 ASP A 20 3.070 12.063 -0.062 1.00 1.00 O ATOM 273 OD2 ASP A 20 0.926 11.826 -0.053 1.00 1.00 O ATOM 0 H ASP A 20 2.073 7.577 -2.336 1.00 1.00 H new ATOM 0 HA ASP A 20 3.071 9.160 -0.030 1.00 1.00 H new ATOM 0 HB2 ASP A 20 3.008 10.631 -2.166 1.00 1.00 H new ATOM 0 HB3 ASP A 20 1.268 10.420 -2.140 1.00 1.00 H new ATOM 278 N ASN A 21 0.880 8.664 1.071 1.00 1.00 N ATOM 279 CA ASN A 21 -0.381 8.229 1.739 1.00 1.00 C ATOM 280 C ASN A 21 -0.738 6.812 1.265 1.00 1.00 C ATOM 281 O ASN A 21 -1.885 6.504 0.989 1.00 1.00 O ATOM 282 CB ASN A 21 -1.507 9.211 1.380 1.00 1.00 C ATOM 283 CG ASN A 21 -2.466 9.349 2.566 1.00 1.00 C ATOM 284 OD1 ASN A 21 -2.299 10.218 3.399 1.00 1.00 O ATOM 285 ND2 ASN A 21 -3.472 8.523 2.679 1.00 1.00 N ATOM 0 H ASN A 21 1.610 8.988 1.705 1.00 1.00 H new ATOM 0 HA ASN A 21 -0.250 8.220 2.821 1.00 1.00 H new ATOM 0 HB2 ASN A 21 -1.087 10.184 1.124 1.00 1.00 H new ATOM 0 HB3 ASN A 21 -2.047 8.856 0.502 1.00 1.00 H new ATOM 0 HD21 ASN A 21 -4.116 8.608 3.466 1.00 1.00 H new ATOM 0 HD22 ASN A 21 -3.614 7.793 1.981 1.00 1.00 H new ATOM 292 N ASP A 22 0.247 5.954 1.155 1.00 1.00 N ATOM 293 CA ASP A 22 0.013 4.555 0.684 1.00 1.00 C ATOM 294 C ASP A 22 -0.487 4.578 -0.762 1.00 1.00 C ATOM 295 O ASP A 22 -1.225 3.704 -1.183 1.00 1.00 O ATOM 296 CB ASP A 22 -1.009 3.867 1.594 1.00 1.00 C ATOM 297 CG ASP A 22 -0.766 2.352 1.602 1.00 1.00 C ATOM 298 OD1 ASP A 22 0.121 1.919 2.311 1.00 1.00 O ATOM 299 OD2 ASP A 22 -1.475 1.653 0.898 1.00 1.00 O ATOM 0 H ASP A 22 1.219 6.169 1.376 1.00 1.00 H new ATOM 0 HA ASP A 22 0.947 3.995 0.724 1.00 1.00 H new ATOM 0 HB2 ASP A 22 -0.931 4.262 2.607 1.00 1.00 H new ATOM 0 HB3 ASP A 22 -2.020 4.080 1.246 1.00 1.00 H new ATOM 304 N LYS A 23 -0.095 5.575 -1.533 1.00 1.00 N ATOM 305 CA LYS A 23 -0.553 5.656 -2.955 1.00 1.00 C ATOM 306 C LYS A 23 0.651 5.834 -3.879 1.00 1.00 C ATOM 307 O LYS A 23 1.202 6.916 -3.997 1.00 1.00 O ATOM 308 CB LYS A 23 -1.510 6.844 -3.127 1.00 1.00 C ATOM 309 CG LYS A 23 -2.752 6.645 -2.252 1.00 1.00 C ATOM 310 CD LYS A 23 -3.818 5.874 -3.037 1.00 1.00 C ATOM 311 CE LYS A 23 -3.736 4.386 -2.685 1.00 1.00 C ATOM 312 NZ LYS A 23 -4.946 3.683 -3.197 1.00 1.00 N ATOM 0 H LYS A 23 0.521 6.331 -1.234 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.072 4.733 -3.213 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -1.006 7.771 -2.853 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -1.803 6.938 -4.173 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.487 6.099 -1.347 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.146 7.611 -1.938 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.809 6.260 -2.800 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.669 6.014 -4.108 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -2.838 3.948 -3.120 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.661 4.261 -1.605 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -4.888 2.673 -2.957 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.796 4.094 -2.762 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.999 3.791 -4.230 1.00 1.00 H new ATOM 326 N CYS A 24 1.062 4.776 -4.537 1.00 1.00 N ATOM 327 CA CYS A 24 2.230 4.859 -5.466 1.00 1.00 C ATOM 328 C CYS A 24 1.733 5.225 -6.870 1.00 1.00 C ATOM 329 O CYS A 24 0.909 4.534 -7.445 1.00 1.00 O ATOM 330 CB CYS A 24 2.950 3.505 -5.506 1.00 1.00 C ATOM 331 SG CYS A 24 3.839 3.329 -7.074 1.00 1.00 S ATOM 0 H CYS A 24 0.634 3.853 -4.469 1.00 1.00 H new ATOM 0 HA CYS A 24 2.925 5.623 -5.117 1.00 1.00 H new ATOM 0 HB2 CYS A 24 3.647 3.429 -4.672 1.00 1.00 H new ATOM 0 HB3 CYS A 24 2.229 2.696 -5.394 1.00 1.00 H new ATOM 336 N VAL A 25 2.228 6.308 -7.424 1.00 1.00 N ATOM 337 CA VAL A 25 1.792 6.729 -8.791 1.00 1.00 C ATOM 338 C VAL A 25 2.996 6.691 -9.739 1.00 1.00 C ATOM 339 O VAL A 25 3.895 7.510 -9.651 1.00 1.00 O ATOM 340 CB VAL A 25 1.214 8.151 -8.736 1.00 1.00 C ATOM 341 CG1 VAL A 25 0.663 8.536 -10.111 1.00 1.00 C ATOM 342 CG2 VAL A 25 0.083 8.206 -7.705 1.00 1.00 C ATOM 0 H VAL A 25 2.917 6.919 -6.985 1.00 1.00 H new ATOM 0 HA VAL A 25 1.022 6.049 -9.155 1.00 1.00 H new ATOM 0 HB VAL A 25 2.002 8.848 -8.451 1.00 1.00 H new ATOM 0 HG11 VAL A 25 0.253 9.545 -10.069 1.00 1.00 H new ATOM 0 HG12 VAL A 25 1.466 8.500 -10.848 1.00 1.00 H new ATOM 0 HG13 VAL A 25 -0.123 7.837 -10.397 1.00 1.00 H new ATOM 0 HG21 VAL A 25 -0.326 9.216 -7.667 1.00 1.00 H new ATOM 0 HG22 VAL A 25 -0.703 7.506 -7.989 1.00 1.00 H new ATOM 0 HG23 VAL A 25 0.472 7.935 -6.723 1.00 1.00 H new ATOM 352 N CYS A 26 3.018 5.738 -10.642 1.00 1.00 N ATOM 353 CA CYS A 26 4.154 5.622 -11.604 1.00 1.00 C ATOM 354 C CYS A 26 3.956 6.614 -12.758 1.00 1.00 C ATOM 355 O CYS A 26 2.881 6.714 -13.325 1.00 1.00 O ATOM 356 CB CYS A 26 4.216 4.196 -12.158 1.00 1.00 C ATOM 357 SG CYS A 26 5.737 3.392 -11.592 1.00 1.00 S ATOM 0 H CYS A 26 2.290 5.032 -10.752 1.00 1.00 H new ATOM 0 HA CYS A 26 5.087 5.850 -11.088 1.00 1.00 H new ATOM 0 HB2 CYS A 26 3.347 3.628 -11.826 1.00 1.00 H new ATOM 0 HB3 CYS A 26 4.187 4.216 -13.247 1.00 1.00 H new ATOM 362 N GLU A 27 4.991 7.341 -13.111 1.00 1.00 N ATOM 363 CA GLU A 27 4.882 8.329 -14.228 1.00 1.00 C ATOM 364 C GLU A 27 6.186 8.331 -15.049 1.00 1.00 C ATOM 365 O GLU A 27 7.261 8.178 -14.497 1.00 1.00 O ATOM 366 CB GLU A 27 4.623 9.731 -13.658 1.00 1.00 C ATOM 367 CG GLU A 27 5.802 10.170 -12.778 1.00 1.00 C ATOM 368 CD GLU A 27 5.297 10.548 -11.382 1.00 1.00 C ATOM 369 OE1 GLU A 27 4.748 11.630 -11.242 1.00 1.00 O ATOM 370 OE2 GLU A 27 5.473 9.753 -10.473 1.00 1.00 O ATOM 0 H GLU A 27 5.909 7.291 -12.670 1.00 1.00 H new ATOM 0 HA GLU A 27 4.052 8.048 -14.876 1.00 1.00 H new ATOM 0 HB2 GLU A 27 4.482 10.442 -14.472 1.00 1.00 H new ATOM 0 HB3 GLU A 27 3.703 9.730 -13.073 1.00 1.00 H new ATOM 0 HG2 GLU A 27 6.532 9.364 -12.704 1.00 1.00 H new ATOM 0 HG3 GLU A 27 6.310 11.020 -13.233 1.00 1.00 H new ATOM 377 N PRO A 28 6.044 8.502 -16.346 1.00 1.00 N ATOM 378 CA PRO A 28 7.192 8.531 -17.277 1.00 1.00 C ATOM 379 C PRO A 28 7.908 9.887 -17.218 1.00 1.00 C ATOM 380 O PRO A 28 7.292 10.915 -16.989 1.00 1.00 O ATOM 381 CB PRO A 28 6.545 8.313 -18.650 1.00 1.00 C ATOM 382 CG PRO A 28 5.064 8.737 -18.507 1.00 1.00 C ATOM 383 CD PRO A 28 4.732 8.684 -17.004 1.00 1.00 C ATOM 0 HA PRO A 28 7.950 7.784 -17.042 1.00 1.00 H new ATOM 0 HB2 PRO A 28 7.047 8.906 -19.414 1.00 1.00 H new ATOM 0 HB3 PRO A 28 6.623 7.269 -18.955 1.00 1.00 H new ATOM 0 HG2 PRO A 28 4.909 9.741 -18.902 1.00 1.00 H new ATOM 0 HG3 PRO A 28 4.414 8.068 -19.071 1.00 1.00 H new ATOM 0 HD2 PRO A 28 4.244 9.600 -16.672 1.00 1.00 H new ATOM 0 HD3 PRO A 28 4.055 7.861 -16.775 1.00 1.00 H new ATOM 391 N ILE A 29 9.203 9.894 -17.429 1.00 1.00 N ATOM 392 CA ILE A 29 9.974 11.179 -17.393 1.00 1.00 C ATOM 393 C ILE A 29 9.630 12.040 -18.623 1.00 1.00 C ATOM 394 O ILE A 29 9.482 11.486 -19.704 1.00 1.00 O ATOM 395 CB ILE A 29 11.483 10.872 -17.361 1.00 1.00 C ATOM 396 CG1 ILE A 29 12.268 12.179 -17.184 1.00 1.00 C ATOM 397 CG2 ILE A 29 11.915 10.190 -18.664 1.00 1.00 C ATOM 398 CD1 ILE A 29 13.545 11.907 -16.387 1.00 1.00 C ATOM 399 OXT ILE A 29 9.516 13.244 -18.459 1.00 1.00 O ATOM 0 H ILE A 29 9.761 9.063 -17.625 1.00 1.00 H new ATOM 0 HA ILE A 29 9.703 11.736 -16.496 1.00 1.00 H new ATOM 0 HB ILE A 29 11.689 10.202 -16.526 1.00 1.00 H new ATOM 0 HG12 ILE A 29 12.518 12.600 -18.158 1.00 1.00 H new ATOM 0 HG13 ILE A 29 11.654 12.916 -16.666 1.00 1.00 H new ATOM 0 HG21 ILE A 29 12.984 9.979 -18.627 1.00 1.00 H new ATOM 0 HG22 ILE A 29 11.365 9.257 -18.786 1.00 1.00 H new ATOM 0 HG23 ILE A 29 11.704 10.848 -19.507 1.00 1.00 H new ATOM 0 HD11 ILE A 29 14.101 12.836 -16.262 1.00 1.00 H new ATOM 0 HD12 ILE A 29 13.284 11.506 -15.408 1.00 1.00 H new ATOM 0 HD13 ILE A 29 14.161 11.185 -16.922 1.00 1.00 H new TER 411 ILE A 29