USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 334 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 Set 1.1: A 2 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LYS N :NH3+ -168:sc= 0.854 (180deg=0.711) USER MOD Single : A 1 LYS NZ :NH3+ -118:sc= 0.0238 (180deg=-0.868) USER MOD Single : A 6 ASN : amide:sc= 0.00807 K(o=0.0081,f=-5.5!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00442 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.00288 USER MOD Single : A 11 ASN : amide:sc= -0.582 X(o=-0.58,f=-0.74) USER MOD Single : A 14 ASN : amide:sc= -0.834 X(o=-0.83,f=-1) USER MOD Single : A 19 THR OG1 : rot 7:sc= 1.08 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 178:sc= 0.399 (180deg=0.398) USER MOD Single : A 30 SER OG : rot 153:sc= 1.99 USER MOD Single : A 33 LYS NZ :NH3+ -164:sc= 1.3 (180deg=1.02) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 33:sc= 0.263 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.923 0.652 0.124 1.00 0.00 N ATOM 2 CA LYS A 1 1.974 0.521 -0.900 1.00 0.00 C ATOM 3 C LYS A 1 3.007 1.644 -0.781 1.00 0.00 C ATOM 4 O LYS A 1 2.866 2.526 0.066 1.00 0.00 O ATOM 5 CB LYS A 1 1.377 0.543 -2.314 1.00 0.00 C ATOM 6 CG LYS A 1 0.284 -0.504 -2.535 1.00 0.00 C ATOM 7 CD LYS A 1 -0.070 -0.657 -4.023 1.00 0.00 C ATOM 8 CE LYS A 1 -0.493 0.653 -4.713 1.00 0.00 C ATOM 9 NZ LYS A 1 0.649 1.428 -5.237 1.00 0.00 N ATOM 0 H1 LYS A 1 0.357 -0.220 0.154 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.362 0.812 1.053 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.307 1.457 -0.111 1.00 0.00 H new ATOM 0 HA LYS A 1 2.464 -0.438 -0.730 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.965 1.533 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 1 2.175 0.381 -3.039 1.00 0.00 H new ATOM 0 HG2 LYS A 1 0.616 -1.464 -2.140 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.608 -0.221 -1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 1 0.792 -1.069 -4.549 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -0.878 -1.382 -4.119 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.173 0.421 -5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.046 1.268 -4.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 0.691 2.351 -4.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.532 0.907 -5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.530 1.573 -6.260 1.00 0.00 H new ATOM 25 N SER A 2 4.006 1.629 -1.673 1.00 0.00 N ATOM 26 CA SER A 2 4.881 2.765 -1.919 1.00 0.00 C ATOM 27 C SER A 2 4.134 3.778 -2.780 1.00 0.00 C ATOM 28 O SER A 2 3.426 3.389 -3.709 1.00 0.00 O ATOM 29 CB SER A 2 6.158 2.310 -2.633 1.00 0.00 C ATOM 30 OG SER A 2 6.734 1.187 -2.003 1.00 0.00 O ATOM 0 H SER A 2 4.226 0.815 -2.247 1.00 0.00 H new ATOM 0 HA SER A 2 5.165 3.220 -0.970 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.929 2.068 -3.671 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.878 3.128 -2.648 1.00 0.00 H new ATOM 0 HG SER A 2 7.545 0.922 -2.485 1.00 0.00 H new ATOM 36 N CYS A 3 4.280 5.064 -2.449 1.00 0.00 N ATOM 37 CA CYS A 3 3.352 6.107 -2.858 1.00 0.00 C ATOM 38 C CYS A 3 4.098 7.410 -3.161 1.00 0.00 C ATOM 39 O CYS A 3 4.675 7.998 -2.252 1.00 0.00 O ATOM 40 CB CYS A 3 2.368 6.292 -1.700 1.00 0.00 C ATOM 41 SG CYS A 3 1.151 4.961 -1.463 1.00 0.00 S ATOM 0 H CYS A 3 5.056 5.408 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 3 2.827 5.830 -3.772 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.940 6.402 -0.778 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.829 7.227 -1.854 1.00 0.00 H new ATOM 46 N CYS A 4 4.080 7.863 -4.423 1.00 0.00 N ATOM 47 CA CYS A 4 4.866 8.996 -4.912 1.00 0.00 C ATOM 48 C CYS A 4 3.981 10.097 -5.514 1.00 0.00 C ATOM 49 O CYS A 4 2.933 9.788 -6.079 1.00 0.00 O ATOM 50 CB CYS A 4 5.878 8.515 -5.955 1.00 0.00 C ATOM 51 SG CYS A 4 7.163 7.405 -5.326 1.00 0.00 S ATOM 0 H CYS A 4 3.502 7.438 -5.148 1.00 0.00 H new ATOM 0 HA CYS A 4 5.389 9.426 -4.058 1.00 0.00 H new ATOM 0 HB2 CYS A 4 5.339 8.005 -6.753 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.359 9.386 -6.401 1.00 0.00 H new ATOM 56 N PRO A 5 4.398 11.377 -5.432 1.00 0.00 N ATOM 57 CA PRO A 5 3.720 12.500 -6.069 1.00 0.00 C ATOM 58 C PRO A 5 3.595 12.351 -7.587 1.00 0.00 C ATOM 59 O PRO A 5 2.524 12.587 -8.142 1.00 0.00 O ATOM 60 CB PRO A 5 4.539 13.747 -5.714 1.00 0.00 C ATOM 61 CG PRO A 5 5.279 13.353 -4.442 1.00 0.00 C ATOM 62 CD PRO A 5 5.538 11.867 -4.669 1.00 0.00 C ATOM 0 HA PRO A 5 2.694 12.561 -5.707 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.232 14.010 -6.513 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.897 14.613 -5.550 1.00 0.00 H new ATOM 0 HG2 PRO A 5 6.205 13.914 -4.319 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.678 13.530 -3.550 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.469 11.711 -5.214 1.00 0.00 H new ATOM 0 HD3 PRO A 5 5.631 11.337 -3.721 1.00 0.00 H new ATOM 70 N ASN A 6 4.700 12.008 -8.260 1.00 0.00 N ATOM 71 CA ASN A 6 4.782 12.011 -9.716 1.00 0.00 C ATOM 72 C ASN A 6 5.776 10.971 -10.219 1.00 0.00 C ATOM 73 O ASN A 6 6.523 10.374 -9.445 1.00 0.00 O ATOM 74 CB ASN A 6 5.100 13.410 -10.252 1.00 0.00 C ATOM 75 CG ASN A 6 6.464 13.877 -9.776 1.00 0.00 C ATOM 76 OD1 ASN A 6 7.485 13.539 -10.368 1.00 0.00 O ATOM 77 ND2 ASN A 6 6.477 14.638 -8.687 1.00 0.00 N ATOM 0 H ASN A 6 5.565 11.720 -7.802 1.00 0.00 H new ATOM 0 HA ASN A 6 3.802 11.732 -10.104 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.075 13.400 -11.342 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.335 14.113 -9.921 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.364 14.969 -8.307 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.600 14.891 -8.231 1.00 0.00 H new ATOM 84 N THR A 7 5.762 10.768 -11.540 1.00 0.00 N ATOM 85 CA THR A 7 6.567 9.784 -12.239 1.00 0.00 C ATOM 86 C THR A 7 8.058 10.065 -12.049 1.00 0.00 C ATOM 87 O THR A 7 8.832 9.137 -11.841 1.00 0.00 O ATOM 88 CB THR A 7 6.166 9.784 -13.721 1.00 0.00 C ATOM 89 OG1 THR A 7 4.759 9.704 -13.827 1.00 0.00 O ATOM 90 CG2 THR A 7 6.778 8.599 -14.472 1.00 0.00 C ATOM 0 H THR A 7 5.165 11.308 -12.167 1.00 0.00 H new ATOM 0 HA THR A 7 6.384 8.792 -11.826 1.00 0.00 H new ATOM 0 HB THR A 7 6.538 10.707 -14.165 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.502 9.706 -14.773 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.471 8.633 -15.517 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.865 8.652 -14.411 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.434 7.667 -14.023 1.00 0.00 H new ATOM 98 N THR A 8 8.466 11.337 -12.096 1.00 0.00 N ATOM 99 CA THR A 8 9.863 11.717 -11.920 1.00 0.00 C ATOM 100 C THR A 8 10.337 11.402 -10.497 1.00 0.00 C ATOM 101 O THR A 8 11.476 10.988 -10.290 1.00 0.00 O ATOM 102 CB THR A 8 10.075 13.190 -12.296 1.00 0.00 C ATOM 103 OG1 THR A 8 9.294 13.520 -13.428 1.00 0.00 O ATOM 104 CG2 THR A 8 11.548 13.445 -12.628 1.00 0.00 C ATOM 0 H THR A 8 7.838 12.125 -12.256 1.00 0.00 H new ATOM 0 HA THR A 8 10.477 11.123 -12.597 1.00 0.00 H new ATOM 0 HB THR A 8 9.776 13.805 -11.447 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.435 14.462 -13.659 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.685 14.493 -12.893 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.163 13.207 -11.760 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.846 12.817 -13.467 1.00 0.00 H new ATOM 112 N GLY A 9 9.443 11.564 -9.519 1.00 0.00 N ATOM 113 CA GLY A 9 9.692 11.219 -8.132 1.00 0.00 C ATOM 114 C GLY A 9 9.808 9.712 -7.942 1.00 0.00 C ATOM 115 O GLY A 9 10.712 9.249 -7.258 1.00 0.00 O ATOM 0 H GLY A 9 8.511 11.946 -9.680 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.610 11.701 -7.796 1.00 0.00 H new ATOM 0 HA3 GLY A 9 8.884 11.604 -7.510 1.00 0.00 H new ATOM 119 N ARG A 10 8.914 8.941 -8.566 1.00 0.00 N ATOM 120 CA ARG A 10 9.017 7.498 -8.657 1.00 0.00 C ATOM 121 C ARG A 10 10.366 7.098 -9.251 1.00 0.00 C ATOM 122 O ARG A 10 11.007 6.188 -8.738 1.00 0.00 O ATOM 123 CB ARG A 10 7.807 6.988 -9.451 1.00 0.00 C ATOM 124 CG ARG A 10 7.809 5.480 -9.689 1.00 0.00 C ATOM 125 CD ARG A 10 7.943 4.691 -8.387 1.00 0.00 C ATOM 126 NE ARG A 10 6.794 4.883 -7.499 1.00 0.00 N ATOM 127 CZ ARG A 10 6.571 4.150 -6.396 1.00 0.00 C ATOM 128 NH1 ARG A 10 7.482 3.263 -5.970 1.00 0.00 N ATOM 129 NH2 ARG A 10 5.421 4.299 -5.730 1.00 0.00 N ATOM 0 H ARG A 10 8.086 9.317 -9.028 1.00 0.00 H new ATOM 0 HA ARG A 10 8.989 7.030 -7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.896 7.260 -8.918 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.777 7.497 -10.414 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.886 5.192 -10.193 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.631 5.220 -10.356 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.048 3.631 -8.617 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.853 4.997 -7.871 1.00 0.00 H new ATOM 0 HE ARG A 10 6.124 5.616 -7.732 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.354 3.140 -6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 10 7.303 2.711 -5.131 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.723 4.965 -6.061 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.242 3.747 -4.891 1.00 0.00 H new ATOM 143 N ASN A 11 10.832 7.801 -10.286 1.00 0.00 N ATOM 144 CA ASN A 11 12.095 7.484 -10.938 1.00 0.00 C ATOM 145 C ASN A 11 13.268 7.725 -9.992 1.00 0.00 C ATOM 146 O ASN A 11 14.152 6.877 -9.902 1.00 0.00 O ATOM 147 CB ASN A 11 12.280 8.303 -12.220 1.00 0.00 C ATOM 148 CG ASN A 11 11.183 8.079 -13.256 1.00 0.00 C ATOM 149 OD1 ASN A 11 10.558 7.022 -13.305 1.00 0.00 O ATOM 150 ND2 ASN A 11 10.938 9.098 -14.081 1.00 0.00 N ATOM 0 H ASN A 11 10.344 8.600 -10.690 1.00 0.00 H new ATOM 0 HA ASN A 11 12.069 6.428 -11.206 1.00 0.00 H new ATOM 0 HB2 ASN A 11 12.313 9.362 -11.962 1.00 0.00 H new ATOM 0 HB3 ASN A 11 13.243 8.053 -12.664 1.00 0.00 H new ATOM 0 HD21 ASN A 11 10.207 9.017 -14.788 1.00 0.00 H new ATOM 0 HD22 ASN A 11 11.482 9.958 -14.005 1.00 0.00 H new ATOM 157 N ILE A 12 13.294 8.867 -9.289 1.00 0.00 N ATOM 158 CA ILE A 12 14.408 9.171 -8.400 1.00 0.00 C ATOM 159 C ILE A 12 14.395 8.220 -7.202 1.00 0.00 C ATOM 160 O ILE A 12 15.428 7.667 -6.832 1.00 0.00 O ATOM 161 CB ILE A 12 14.415 10.658 -7.998 1.00 0.00 C ATOM 162 CG1 ILE A 12 15.849 11.210 -7.950 1.00 0.00 C ATOM 163 CG2 ILE A 12 13.695 10.947 -6.676 1.00 0.00 C ATOM 164 CD1 ILE A 12 16.811 10.401 -7.068 1.00 0.00 C ATOM 0 H ILE A 12 12.566 9.580 -9.322 1.00 0.00 H new ATOM 0 HA ILE A 12 15.346 9.006 -8.930 1.00 0.00 H new ATOM 0 HB ILE A 12 13.851 11.172 -8.776 1.00 0.00 H new ATOM 0 HG12 ILE A 12 16.247 11.243 -8.964 1.00 0.00 H new ATOM 0 HG13 ILE A 12 15.818 12.237 -7.586 1.00 0.00 H new ATOM 0 HG21 ILE A 12 13.743 12.015 -6.461 1.00 0.00 H new ATOM 0 HG22 ILE A 12 12.652 10.639 -6.755 1.00 0.00 H new ATOM 0 HG23 ILE A 12 14.177 10.393 -5.870 1.00 0.00 H new ATOM 0 HD11 ILE A 12 17.799 10.860 -7.092 1.00 0.00 H new ATOM 0 HD12 ILE A 12 16.441 10.388 -6.043 1.00 0.00 H new ATOM 0 HD13 ILE A 12 16.876 9.380 -7.443 1.00 0.00 H new ATOM 176 N TYR A 13 13.210 8.008 -6.618 1.00 0.00 N ATOM 177 CA TYR A 13 12.974 7.056 -5.554 1.00 0.00 C ATOM 178 C TYR A 13 13.534 5.698 -5.947 1.00 0.00 C ATOM 179 O TYR A 13 14.240 5.059 -5.171 1.00 0.00 O ATOM 180 CB TYR A 13 11.465 6.975 -5.310 1.00 0.00 C ATOM 181 CG TYR A 13 11.037 5.959 -4.278 1.00 0.00 C ATOM 182 CD1 TYR A 13 11.213 6.243 -2.916 1.00 0.00 C ATOM 183 CD2 TYR A 13 10.391 4.775 -4.673 1.00 0.00 C ATOM 184 CE1 TYR A 13 10.746 5.346 -1.943 1.00 0.00 C ATOM 185 CE2 TYR A 13 9.924 3.876 -3.700 1.00 0.00 C ATOM 186 CZ TYR A 13 10.125 4.148 -2.335 1.00 0.00 C ATOM 187 OH TYR A 13 9.721 3.250 -1.393 1.00 0.00 O ATOM 0 H TYR A 13 12.369 8.517 -6.890 1.00 0.00 H new ATOM 0 HA TYR A 13 13.473 7.372 -4.638 1.00 0.00 H new ATOM 0 HB2 TYR A 13 11.110 7.957 -4.999 1.00 0.00 H new ATOM 0 HB3 TYR A 13 10.972 6.741 -6.254 1.00 0.00 H new ATOM 0 HD1 TYR A 13 11.709 7.154 -2.615 1.00 0.00 H new ATOM 0 HD2 TYR A 13 10.254 4.557 -5.722 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.864 5.576 -0.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 9.410 2.975 -4.001 1.00 0.00 H new ATOM 0 HH TYR A 13 9.310 2.477 -1.833 1.00 0.00 H new ATOM 197 N ASN A 14 13.235 5.283 -7.178 1.00 0.00 N ATOM 198 CA ASN A 14 13.687 4.023 -7.712 1.00 0.00 C ATOM 199 C ASN A 14 15.198 3.992 -7.904 1.00 0.00 C ATOM 200 O ASN A 14 15.825 2.980 -7.612 1.00 0.00 O ATOM 201 CB ASN A 14 12.951 3.724 -9.023 1.00 0.00 C ATOM 202 CG ASN A 14 11.524 3.224 -8.810 1.00 0.00 C ATOM 203 OD1 ASN A 14 11.226 2.531 -7.839 1.00 0.00 O ATOM 204 ND2 ASN A 14 10.628 3.573 -9.732 1.00 0.00 N ATOM 0 H ASN A 14 12.667 5.825 -7.829 1.00 0.00 H new ATOM 0 HA ASN A 14 13.452 3.242 -6.988 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.926 4.627 -9.632 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.511 2.976 -9.585 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.660 3.264 -9.645 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.910 4.149 -10.525 1.00 0.00 H new ATOM 211 N ALA A 15 15.787 5.091 -8.379 1.00 0.00 N ATOM 212 CA ALA A 15 17.222 5.178 -8.617 1.00 0.00 C ATOM 213 C ALA A 15 17.977 5.025 -7.297 1.00 0.00 C ATOM 214 O ALA A 15 18.947 4.275 -7.219 1.00 0.00 O ATOM 215 CB ALA A 15 17.562 6.499 -9.310 1.00 0.00 C ATOM 0 H ALA A 15 15.278 5.945 -8.609 1.00 0.00 H new ATOM 0 HA ALA A 15 17.531 4.368 -9.278 1.00 0.00 H new ATOM 0 HB1 ALA A 15 18.637 6.553 -9.483 1.00 0.00 H new ATOM 0 HB2 ALA A 15 17.038 6.555 -10.264 1.00 0.00 H new ATOM 0 HB3 ALA A 15 17.254 7.332 -8.677 1.00 0.00 H new ATOM 221 N CYS A 16 17.490 5.710 -6.258 1.00 0.00 N ATOM 222 CA CYS A 16 18.008 5.642 -4.904 1.00 0.00 C ATOM 223 C CYS A 16 17.975 4.197 -4.401 1.00 0.00 C ATOM 224 O CYS A 16 18.994 3.667 -3.959 1.00 0.00 O ATOM 225 CB CYS A 16 17.163 6.567 -4.025 1.00 0.00 C ATOM 226 SG CYS A 16 17.678 6.694 -2.304 1.00 0.00 S ATOM 0 H CYS A 16 16.698 6.346 -6.348 1.00 0.00 H new ATOM 0 HA CYS A 16 19.047 5.969 -4.871 1.00 0.00 H new ATOM 0 HB2 CYS A 16 17.175 7.565 -4.463 1.00 0.00 H new ATOM 0 HB3 CYS A 16 16.130 6.219 -4.051 1.00 0.00 H new ATOM 231 N ARG A 17 16.803 3.556 -4.486 1.00 0.00 N ATOM 232 CA ARG A 17 16.616 2.175 -4.075 1.00 0.00 C ATOM 233 C ARG A 17 17.579 1.230 -4.797 1.00 0.00 C ATOM 234 O ARG A 17 18.221 0.408 -4.145 1.00 0.00 O ATOM 235 CB ARG A 17 15.152 1.785 -4.314 1.00 0.00 C ATOM 236 CG ARG A 17 14.202 2.611 -3.433 1.00 0.00 C ATOM 237 CD ARG A 17 13.805 1.857 -2.170 1.00 0.00 C ATOM 238 NE ARG A 17 14.958 1.362 -1.421 1.00 0.00 N ATOM 239 CZ ARG A 17 15.032 0.172 -0.811 1.00 0.00 C ATOM 240 NH1 ARG A 17 14.052 -0.741 -0.891 1.00 0.00 N ATOM 241 NH2 ARG A 17 16.115 -0.108 -0.090 1.00 0.00 N ATOM 0 H ARG A 17 15.955 3.993 -4.847 1.00 0.00 H new ATOM 0 HA ARG A 17 16.845 2.083 -3.013 1.00 0.00 H new ATOM 0 HB2 ARG A 17 14.900 1.935 -5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 17 15.017 0.724 -4.103 1.00 0.00 H new ATOM 0 HG2 ARG A 17 14.683 3.550 -3.160 1.00 0.00 H new ATOM 0 HG3 ARG A 17 13.307 2.865 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 17 13.216 2.514 -1.530 1.00 0.00 H new ATOM 0 HD3 ARG A 17 13.165 1.017 -2.440 1.00 0.00 H new ATOM 0 HE ARG A 17 15.773 1.972 -1.358 1.00 0.00 H new ATOM 0 HH11 ARG A 17 13.211 -0.540 -1.432 1.00 0.00 H new ATOM 0 HH12 ARG A 17 14.148 -1.636 -0.411 1.00 0.00 H new ATOM 0 HH21 ARG A 17 16.866 0.577 -0.011 1.00 0.00 H new ATOM 0 HH22 ARG A 17 16.194 -1.008 0.384 1.00 0.00 H new ATOM 255 N LEU A 18 17.695 1.360 -6.126 1.00 0.00 N ATOM 256 CA LEU A 18 18.576 0.542 -6.953 1.00 0.00 C ATOM 257 C LEU A 18 20.036 0.696 -6.531 1.00 0.00 C ATOM 258 O LEU A 18 20.767 -0.292 -6.508 1.00 0.00 O ATOM 259 CB LEU A 18 18.398 0.900 -8.434 1.00 0.00 C ATOM 260 CG LEU A 18 17.057 0.408 -8.997 1.00 0.00 C ATOM 261 CD1 LEU A 18 16.743 1.138 -10.308 1.00 0.00 C ATOM 262 CD2 LEU A 18 17.063 -1.104 -9.261 1.00 0.00 C ATOM 0 H LEU A 18 17.167 2.050 -6.660 1.00 0.00 H new ATOM 0 HA LEU A 18 18.300 -0.503 -6.810 1.00 0.00 H new ATOM 0 HB2 LEU A 18 18.465 1.981 -8.554 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.213 0.464 -9.011 1.00 0.00 H new ATOM 0 HG LEU A 18 16.294 0.622 -8.248 1.00 0.00 H new ATOM 0 HD11 LEU A 18 15.790 0.784 -10.702 1.00 0.00 H new ATOM 0 HD12 LEU A 18 16.683 2.210 -10.122 1.00 0.00 H new ATOM 0 HD13 LEU A 18 17.532 0.939 -11.033 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.095 -1.408 -9.658 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.843 -1.344 -9.983 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.255 -1.635 -8.329 1.00 0.00 H new ATOM 274 N THR A 19 20.446 1.909 -6.140 1.00 0.00 N ATOM 275 CA THR A 19 21.769 2.155 -5.568 1.00 0.00 C ATOM 276 C THR A 19 21.836 1.770 -4.077 1.00 0.00 C ATOM 277 O THR A 19 22.625 2.341 -3.327 1.00 0.00 O ATOM 278 CB THR A 19 22.198 3.611 -5.826 1.00 0.00 C ATOM 279 OG1 THR A 19 21.233 4.519 -5.340 1.00 0.00 O ATOM 280 CG2 THR A 19 22.411 3.867 -7.322 1.00 0.00 C ATOM 0 H THR A 19 19.867 2.746 -6.213 1.00 0.00 H new ATOM 0 HA THR A 19 22.486 1.506 -6.071 1.00 0.00 H new ATOM 0 HB THR A 19 23.138 3.765 -5.296 1.00 0.00 H new ATOM 0 HG1 THR A 19 20.545 4.030 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 19 22.713 4.903 -7.474 1.00 0.00 H new ATOM 0 HG22 THR A 19 23.189 3.203 -7.698 1.00 0.00 H new ATOM 0 HG23 THR A 19 21.482 3.677 -7.859 1.00 0.00 H new ATOM 288 N GLY A 20 21.041 0.778 -3.653 1.00 0.00 N ATOM 289 CA GLY A 20 21.145 0.112 -2.363 1.00 0.00 C ATOM 290 C GLY A 20 20.909 1.024 -1.159 1.00 0.00 C ATOM 291 O GLY A 20 21.382 0.709 -0.068 1.00 0.00 O ATOM 0 H GLY A 20 20.282 0.409 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 20 20.424 -0.705 -2.331 1.00 0.00 H new ATOM 0 HA3 GLY A 20 22.136 -0.333 -2.277 1.00 0.00 H new ATOM 295 N ALA A 21 20.179 2.132 -1.338 1.00 0.00 N ATOM 296 CA ALA A 21 19.872 3.064 -0.258 1.00 0.00 C ATOM 297 C ALA A 21 18.493 2.731 0.328 1.00 0.00 C ATOM 298 O ALA A 21 17.614 2.286 -0.410 1.00 0.00 O ATOM 299 CB ALA A 21 19.948 4.493 -0.789 1.00 0.00 C ATOM 0 H ALA A 21 19.786 2.403 -2.239 1.00 0.00 H new ATOM 0 HA ALA A 21 20.600 2.972 0.548 1.00 0.00 H new ATOM 0 HB1 ALA A 21 19.719 5.193 0.015 1.00 0.00 H new ATOM 0 HB2 ALA A 21 20.952 4.688 -1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 21 19.227 4.620 -1.596 1.00 0.00 H new ATOM 305 N PRO A 22 18.291 2.900 1.647 1.00 0.00 N ATOM 306 CA PRO A 22 17.106 2.421 2.348 1.00 0.00 C ATOM 307 C PRO A 22 15.876 3.281 2.040 1.00 0.00 C ATOM 308 O PRO A 22 15.997 4.433 1.621 1.00 0.00 O ATOM 309 CB PRO A 22 17.483 2.450 3.831 1.00 0.00 C ATOM 310 CG PRO A 22 18.456 3.624 3.903 1.00 0.00 C ATOM 311 CD PRO A 22 19.231 3.481 2.593 1.00 0.00 C ATOM 0 HA PRO A 22 16.823 1.417 2.031 1.00 0.00 H new ATOM 0 HB2 PRO A 22 16.612 2.605 4.468 1.00 0.00 H new ATOM 0 HB3 PRO A 22 17.949 1.517 4.149 1.00 0.00 H new ATOM 0 HG2 PRO A 22 17.937 4.580 3.967 1.00 0.00 H new ATOM 0 HG3 PRO A 22 19.110 3.558 4.772 1.00 0.00 H new ATOM 0 HD2 PRO A 22 19.593 4.448 2.243 1.00 0.00 H new ATOM 0 HD3 PRO A 22 20.104 2.842 2.721 1.00 0.00 H new ATOM 319 N ARG A 23 14.686 2.699 2.240 1.00 0.00 N ATOM 320 CA ARG A 23 13.415 3.282 1.844 1.00 0.00 C ATOM 321 C ARG A 23 13.173 4.681 2.423 1.00 0.00 C ATOM 322 O ARG A 23 12.771 5.542 1.651 1.00 0.00 O ATOM 323 CB ARG A 23 12.249 2.336 2.161 1.00 0.00 C ATOM 324 CG ARG A 23 12.377 0.989 1.449 1.00 0.00 C ATOM 325 CD ARG A 23 11.227 0.099 1.915 1.00 0.00 C ATOM 326 NE ARG A 23 11.147 -1.135 1.129 1.00 0.00 N ATOM 327 CZ ARG A 23 11.853 -2.257 1.350 1.00 0.00 C ATOM 328 NH1 ARG A 23 12.758 -2.319 2.337 1.00 0.00 N ATOM 329 NH2 ARG A 23 11.652 -3.327 0.569 1.00 0.00 N ATOM 0 H ARG A 23 14.587 1.790 2.692 1.00 0.00 H new ATOM 0 HA ARG A 23 13.469 3.415 0.763 1.00 0.00 H new ATOM 0 HB2 ARG A 23 12.202 2.171 3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.312 2.810 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.341 1.124 0.368 1.00 0.00 H new ATOM 0 HG3 ARG A 23 13.336 0.525 1.680 1.00 0.00 H new ATOM 0 HD2 ARG A 23 11.361 -0.148 2.968 1.00 0.00 H new ATOM 0 HD3 ARG A 23 10.287 0.645 1.833 1.00 0.00 H new ATOM 0 HE ARG A 23 10.497 -1.143 0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 23 12.919 -1.507 2.933 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.286 -3.178 2.492 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.968 -3.286 -0.186 1.00 0.00 H new ATOM 0 HH22 ARG A 23 12.183 -4.183 0.730 1.00 0.00 H new ATOM 343 N PRO A 24 13.388 4.952 3.726 1.00 0.00 N ATOM 344 CA PRO A 24 13.116 6.260 4.312 1.00 0.00 C ATOM 345 C PRO A 24 13.906 7.379 3.628 1.00 0.00 C ATOM 346 O PRO A 24 13.347 8.423 3.299 1.00 0.00 O ATOM 347 CB PRO A 24 13.480 6.147 5.798 1.00 0.00 C ATOM 348 CG PRO A 24 13.357 4.651 6.073 1.00 0.00 C ATOM 349 CD PRO A 24 13.855 4.047 4.763 1.00 0.00 C ATOM 0 HA PRO A 24 12.068 6.527 4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 24 14.488 6.511 5.995 1.00 0.00 H new ATOM 0 HB3 PRO A 24 12.803 6.729 6.424 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.965 4.341 6.923 1.00 0.00 H new ATOM 0 HG3 PRO A 24 12.330 4.359 6.293 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.942 3.966 4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.459 3.042 4.617 1.00 0.00 H new ATOM 357 N THR A 25 15.206 7.154 3.410 1.00 0.00 N ATOM 358 CA THR A 25 16.094 8.137 2.806 1.00 0.00 C ATOM 359 C THR A 25 15.633 8.471 1.390 1.00 0.00 C ATOM 360 O THR A 25 15.522 9.642 1.029 1.00 0.00 O ATOM 361 CB THR A 25 17.534 7.602 2.823 1.00 0.00 C ATOM 362 OG1 THR A 25 17.883 7.249 4.147 1.00 0.00 O ATOM 363 CG2 THR A 25 18.532 8.644 2.307 1.00 0.00 C ATOM 0 H THR A 25 15.669 6.278 3.651 1.00 0.00 H new ATOM 0 HA THR A 25 16.065 9.061 3.383 1.00 0.00 H new ATOM 0 HB THR A 25 17.578 6.733 2.166 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.801 6.905 4.163 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.539 8.228 2.335 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.279 8.914 1.282 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.489 9.532 2.937 1.00 0.00 H new ATOM 371 N CYS A 26 15.344 7.434 0.600 1.00 0.00 N ATOM 372 CA CYS A 26 14.892 7.574 -0.771 1.00 0.00 C ATOM 373 C CYS A 26 13.519 8.231 -0.817 1.00 0.00 C ATOM 374 O CYS A 26 13.266 9.067 -1.681 1.00 0.00 O ATOM 375 CB CYS A 26 14.872 6.201 -1.445 1.00 0.00 C ATOM 376 SG CYS A 26 16.458 5.333 -1.425 1.00 0.00 S ATOM 0 H CYS A 26 15.421 6.464 0.906 1.00 0.00 H new ATOM 0 HA CYS A 26 15.583 8.219 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 26 14.125 5.579 -0.951 1.00 0.00 H new ATOM 0 HB3 CYS A 26 14.552 6.323 -2.480 1.00 0.00 H new ATOM 381 N ALA A 27 12.647 7.863 0.126 1.00 0.00 N ATOM 382 CA ALA A 27 11.302 8.391 0.238 1.00 0.00 C ATOM 383 C ALA A 27 11.340 9.904 0.404 1.00 0.00 C ATOM 384 O ALA A 27 10.515 10.584 -0.188 1.00 0.00 O ATOM 385 CB ALA A 27 10.544 7.719 1.387 1.00 0.00 C ATOM 0 H ALA A 27 12.870 7.174 0.844 1.00 0.00 H new ATOM 0 HA ALA A 27 10.763 8.167 -0.682 1.00 0.00 H new ATOM 0 HB1 ALA A 27 9.538 8.133 1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 27 10.485 6.646 1.205 1.00 0.00 H new ATOM 0 HB3 ALA A 27 11.070 7.900 2.325 1.00 0.00 H new ATOM 391 N LYS A 28 12.284 10.440 1.185 1.00 0.00 N ATOM 392 CA LYS A 28 12.353 11.879 1.439 1.00 0.00 C ATOM 393 C LYS A 28 13.234 12.617 0.435 1.00 0.00 C ATOM 394 O LYS A 28 12.998 13.798 0.185 1.00 0.00 O ATOM 395 CB LYS A 28 12.730 12.147 2.892 1.00 0.00 C ATOM 396 CG LYS A 28 11.763 11.468 3.874 1.00 0.00 C ATOM 397 CD LYS A 28 10.300 11.951 3.859 1.00 0.00 C ATOM 398 CE LYS A 28 9.415 11.238 2.822 1.00 0.00 C ATOM 399 NZ LYS A 28 7.992 11.258 3.194 1.00 0.00 N ATOM 0 H LYS A 28 13.010 9.897 1.651 1.00 0.00 H new ATOM 0 HA LYS A 28 11.357 12.294 1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.743 11.789 3.075 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.734 13.222 3.073 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.769 10.397 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 28 12.154 11.602 4.883 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.870 11.805 4.850 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.284 13.022 3.659 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.541 11.716 1.850 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.746 10.205 2.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.432 10.796 2.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 7.861 10.750 4.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.676 12.243 3.304 1.00 0.00 H new ATOM 413 N LEU A 29 14.195 11.928 -0.191 1.00 0.00 N ATOM 414 CA LEU A 29 14.882 12.450 -1.364 1.00 0.00 C ATOM 415 C LEU A 29 13.860 12.729 -2.473 1.00 0.00 C ATOM 416 O LEU A 29 13.921 13.769 -3.126 1.00 0.00 O ATOM 417 CB LEU A 29 15.955 11.447 -1.810 1.00 0.00 C ATOM 418 CG LEU A 29 16.741 11.872 -3.062 1.00 0.00 C ATOM 419 CD1 LEU A 29 17.494 13.191 -2.853 1.00 0.00 C ATOM 420 CD2 LEU A 29 17.745 10.767 -3.410 1.00 0.00 C ATOM 0 H LEU A 29 14.511 11.004 0.102 1.00 0.00 H new ATOM 0 HA LEU A 29 15.380 13.391 -1.128 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.657 11.295 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 29 15.479 10.486 -2.004 1.00 0.00 H new ATOM 0 HG LEU A 29 16.029 12.025 -3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.034 13.450 -3.764 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.783 13.982 -2.615 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.201 13.080 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.310 11.055 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 29 18.430 10.621 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 29 17.210 9.838 -3.607 1.00 0.00 H new ATOM 432 N SER A 30 12.916 11.800 -2.669 1.00 0.00 N ATOM 433 CA SER A 30 11.891 11.868 -3.696 1.00 0.00 C ATOM 434 C SER A 30 10.661 12.676 -3.273 1.00 0.00 C ATOM 435 O SER A 30 10.023 13.292 -4.124 1.00 0.00 O ATOM 436 CB SER A 30 11.478 10.441 -4.053 1.00 0.00 C ATOM 437 OG SER A 30 10.893 9.802 -2.938 1.00 0.00 O ATOM 0 H SER A 30 12.850 10.959 -2.096 1.00 0.00 H new ATOM 0 HA SER A 30 12.313 12.388 -4.556 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.771 10.457 -4.882 1.00 0.00 H new ATOM 0 HB3 SER A 30 12.349 9.877 -4.387 1.00 0.00 H new ATOM 0 HG SER A 30 10.271 9.111 -3.246 1.00 0.00 H new ATOM 443 N GLY A 31 10.285 12.618 -1.988 1.00 0.00 N ATOM 444 CA GLY A 31 8.978 13.059 -1.523 1.00 0.00 C ATOM 445 C GLY A 31 7.915 11.955 -1.626 1.00 0.00 C ATOM 446 O GLY A 31 6.729 12.241 -1.453 1.00 0.00 O ATOM 0 H GLY A 31 10.886 12.261 -1.245 1.00 0.00 H new ATOM 0 HA2 GLY A 31 9.056 13.388 -0.487 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.660 13.922 -2.108 1.00 0.00 H new ATOM 450 N CYS A 32 8.314 10.694 -1.862 1.00 0.00 N ATOM 451 CA CYS A 32 7.432 9.544 -1.728 1.00 0.00 C ATOM 452 C CYS A 32 7.192 9.226 -0.247 1.00 0.00 C ATOM 453 O CYS A 32 7.744 9.872 0.643 1.00 0.00 O ATOM 454 CB CYS A 32 7.979 8.334 -2.495 1.00 0.00 C ATOM 455 SG CYS A 32 8.385 8.622 -4.241 1.00 0.00 S ATOM 0 H CYS A 32 9.262 10.453 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 32 6.469 9.790 -2.174 1.00 0.00 H new ATOM 0 HB2 CYS A 32 8.876 7.981 -1.987 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.244 7.531 -2.440 1.00 0.00 H new ATOM 460 N LYS A 33 6.334 8.240 0.018 1.00 0.00 N ATOM 461 CA LYS A 33 5.963 7.782 1.345 1.00 0.00 C ATOM 462 C LYS A 33 5.408 6.366 1.228 1.00 0.00 C ATOM 463 O LYS A 33 5.250 5.852 0.121 1.00 0.00 O ATOM 464 CB LYS A 33 4.941 8.742 1.960 1.00 0.00 C ATOM 465 CG LYS A 33 3.675 8.808 1.094 1.00 0.00 C ATOM 466 CD LYS A 33 3.112 10.227 0.971 1.00 0.00 C ATOM 467 CE LYS A 33 4.015 11.172 0.162 1.00 0.00 C ATOM 468 NZ LYS A 33 4.161 10.752 -1.243 1.00 0.00 N ATOM 0 H LYS A 33 5.862 7.721 -0.722 1.00 0.00 H new ATOM 0 HA LYS A 33 6.831 7.766 2.004 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.683 8.412 2.966 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.377 9.736 2.053 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.901 8.424 0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.914 8.156 1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.131 10.181 0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.967 10.640 1.969 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.602 12.180 0.195 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.999 11.216 0.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.972 11.244 -1.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.319 9.725 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.296 10.990 -1.768 1.00 0.00 H new ATOM 482 N ILE A 34 5.158 5.728 2.373 1.00 0.00 N ATOM 483 CA ILE A 34 4.776 4.329 2.464 1.00 0.00 C ATOM 484 C ILE A 34 3.545 4.229 3.357 1.00 0.00 C ATOM 485 O ILE A 34 3.574 4.711 4.489 1.00 0.00 O ATOM 486 CB ILE A 34 5.966 3.543 3.033 1.00 0.00 C ATOM 487 CG1 ILE A 34 7.145 3.578 2.043 1.00 0.00 C ATOM 488 CG2 ILE A 34 5.577 2.106 3.409 1.00 0.00 C ATOM 489 CD1 ILE A 34 7.136 2.424 1.044 1.00 0.00 C ATOM 0 H ILE A 34 5.219 6.187 3.282 1.00 0.00 H new ATOM 0 HA ILE A 34 4.525 3.909 1.490 1.00 0.00 H new ATOM 0 HB ILE A 34 6.282 4.026 3.958 1.00 0.00 H new ATOM 0 HG12 ILE A 34 7.123 4.521 1.497 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.080 3.556 2.603 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.448 1.586 3.807 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.791 2.128 4.164 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.216 1.583 2.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.994 2.512 0.378 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.190 1.477 1.581 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.217 2.457 0.458 1.00 0.00 H new ATOM 501 N ILE A 35 2.474 3.612 2.845 1.00 0.00 N ATOM 502 CA ILE A 35 1.240 3.390 3.583 1.00 0.00 C ATOM 503 C ILE A 35 0.922 1.897 3.672 1.00 0.00 C ATOM 504 O ILE A 35 1.452 1.091 2.908 1.00 0.00 O ATOM 505 CB ILE A 35 0.086 4.178 2.950 1.00 0.00 C ATOM 506 CG1 ILE A 35 -0.323 3.591 1.592 1.00 0.00 C ATOM 507 CG2 ILE A 35 0.441 5.669 2.849 1.00 0.00 C ATOM 508 CD1 ILE A 35 -1.584 4.257 1.051 1.00 0.00 C ATOM 0 H ILE A 35 2.447 3.250 1.892 1.00 0.00 H new ATOM 0 HA ILE A 35 1.372 3.756 4.601 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.783 4.088 3.602 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.492 3.719 0.879 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.492 2.519 1.694 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.390 6.211 2.398 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.634 6.065 3.846 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.331 5.790 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -1.844 3.816 0.088 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.405 4.106 1.752 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.406 5.325 0.925 1.00 0.00 H new ATOM 520 N SER A 36 0.000 1.553 4.575 1.00 0.00 N ATOM 521 CA SER A 36 -0.618 0.246 4.673 1.00 0.00 C ATOM 522 C SER A 36 -1.623 0.023 3.541 1.00 0.00 C ATOM 523 O SER A 36 -1.768 -1.095 3.051 1.00 0.00 O ATOM 524 CB SER A 36 -1.324 0.175 6.026 1.00 0.00 C ATOM 525 OG SER A 36 -0.401 0.376 7.076 1.00 0.00 O ATOM 0 H SER A 36 -0.343 2.207 5.279 1.00 0.00 H new ATOM 0 HA SER A 36 0.141 -0.532 4.587 1.00 0.00 H new ATOM 0 HB2 SER A 36 -2.108 0.930 6.074 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.808 -0.795 6.140 1.00 0.00 H new ATOM 0 HG SER A 36 -0.869 0.329 7.936 1.00 0.00 H new ATOM 531 N GLY A 37 -2.329 1.092 3.158 1.00 0.00 N ATOM 532 CA GLY A 37 -3.433 1.074 2.211 1.00 0.00 C ATOM 533 C GLY A 37 -3.060 0.451 0.867 1.00 0.00 C ATOM 534 O GLY A 37 -1.954 0.641 0.362 1.00 0.00 O ATOM 0 H GLY A 37 -2.134 2.027 3.517 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.266 0.519 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.780 2.094 2.048 1.00 0.00 H new ATOM 538 N SER A 38 -4.013 -0.290 0.292 1.00 0.00 N ATOM 539 CA SER A 38 -3.888 -0.947 -0.995 1.00 0.00 C ATOM 540 C SER A 38 -3.723 0.075 -2.120 1.00 0.00 C ATOM 541 O SER A 38 -2.966 -0.163 -3.056 1.00 0.00 O ATOM 542 CB SER A 38 -5.132 -1.808 -1.220 1.00 0.00 C ATOM 543 OG SER A 38 -5.216 -2.819 -0.236 1.00 0.00 O ATOM 0 H SER A 38 -4.920 -0.449 0.732 1.00 0.00 H new ATOM 0 HA SER A 38 -2.997 -1.575 -1.000 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.025 -1.184 -1.186 1.00 0.00 H new ATOM 0 HB3 SER A 38 -5.095 -2.259 -2.212 1.00 0.00 H new ATOM 0 HG SER A 38 -6.018 -3.361 -0.391 1.00 0.00 H new ATOM 549 N THR A 39 -4.436 1.203 -2.034 1.00 0.00 N ATOM 550 CA THR A 39 -4.420 2.283 -2.993 1.00 0.00 C ATOM 551 C THR A 39 -3.743 3.504 -2.369 1.00 0.00 C ATOM 552 O THR A 39 -4.162 3.955 -1.303 1.00 0.00 O ATOM 553 CB THR A 39 -5.882 2.602 -3.318 1.00 0.00 C ATOM 554 OG1 THR A 39 -6.639 2.716 -2.127 1.00 0.00 O ATOM 555 CG2 THR A 39 -6.508 1.534 -4.218 1.00 0.00 C ATOM 0 H THR A 39 -5.066 1.384 -1.252 1.00 0.00 H new ATOM 0 HA THR A 39 -3.871 2.011 -3.895 1.00 0.00 H new ATOM 0 HB THR A 39 -5.895 3.551 -3.853 1.00 0.00 H new ATOM 0 HG1 THR A 39 -6.075 3.085 -1.415 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.545 1.796 -4.426 1.00 0.00 H new ATOM 0 HG22 THR A 39 -5.953 1.477 -5.155 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.472 0.568 -3.715 1.00 0.00 H new ATOM 563 N CYS A 40 -2.742 4.071 -3.054 1.00 0.00 N ATOM 564 CA CYS A 40 -2.229 5.395 -2.744 1.00 0.00 C ATOM 565 C CYS A 40 -3.307 6.432 -3.091 1.00 0.00 C ATOM 566 O CYS A 40 -4.100 6.193 -4.003 1.00 0.00 O ATOM 567 CB CYS A 40 -0.967 5.644 -3.571 1.00 0.00 C ATOM 568 SG CYS A 40 0.404 4.493 -3.306 1.00 0.00 S ATOM 0 H CYS A 40 -2.271 3.618 -3.837 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.981 5.474 -1.686 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.238 5.616 -4.626 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.613 6.653 -3.360 1.00 0.00 H new ATOM 573 N PRO A 41 -3.369 7.571 -2.385 1.00 0.00 N ATOM 574 CA PRO A 41 -4.398 8.576 -2.604 1.00 0.00 C ATOM 575 C PRO A 41 -4.162 9.340 -3.909 1.00 0.00 C ATOM 576 O PRO A 41 -3.089 9.266 -4.507 1.00 0.00 O ATOM 577 CB PRO A 41 -4.313 9.505 -1.390 1.00 0.00 C ATOM 578 CG PRO A 41 -2.832 9.435 -1.027 1.00 0.00 C ATOM 579 CD PRO A 41 -2.489 7.971 -1.300 1.00 0.00 C ATOM 0 HA PRO A 41 -5.387 8.128 -2.702 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.624 10.521 -1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.948 9.164 -0.572 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.233 10.112 -1.636 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -2.657 9.705 0.015 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -1.442 7.857 -1.580 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -2.651 7.357 -0.414 1.00 0.00 H new ATOM 587 N SER A 42 -5.178 10.105 -4.323 1.00 0.00 N ATOM 588 CA SER A 42 -5.134 10.980 -5.488 1.00 0.00 C ATOM 589 C SER A 42 -4.077 12.081 -5.342 1.00 0.00 C ATOM 590 O SER A 42 -3.622 12.627 -6.345 1.00 0.00 O ATOM 591 CB SER A 42 -6.525 11.583 -5.710 1.00 0.00 C ATOM 592 OG SER A 42 -6.968 12.236 -4.538 1.00 0.00 O ATOM 0 H SER A 42 -6.076 10.129 -3.840 1.00 0.00 H new ATOM 0 HA SER A 42 -4.846 10.388 -6.356 1.00 0.00 H new ATOM 0 HB2 SER A 42 -6.494 12.290 -6.539 1.00 0.00 H new ATOM 0 HB3 SER A 42 -7.229 10.798 -5.986 1.00 0.00 H new ATOM 0 HG SER A 42 -7.857 12.619 -4.693 1.00 0.00 H new ATOM 598 N ASP A 43 -3.683 12.393 -4.100 1.00 0.00 N ATOM 599 CA ASP A 43 -2.602 13.309 -3.775 1.00 0.00 C ATOM 600 C ASP A 43 -1.264 12.761 -4.291 1.00 0.00 C ATOM 601 O ASP A 43 -0.471 13.509 -4.861 1.00 0.00 O ATOM 602 CB ASP A 43 -2.595 13.512 -2.251 1.00 0.00 C ATOM 603 CG ASP A 43 -1.686 14.638 -1.759 1.00 0.00 C ATOM 604 OD1 ASP A 43 -0.949 15.216 -2.585 1.00 0.00 O ATOM 605 OD2 ASP A 43 -1.751 14.905 -0.540 1.00 0.00 O ATOM 0 H ASP A 43 -4.128 11.997 -3.272 1.00 0.00 H new ATOM 0 HA ASP A 43 -2.751 14.273 -4.261 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -3.614 13.716 -1.921 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -2.286 12.581 -1.776 1.00 0.00 H new ATOM 610 N TYR A 44 -1.022 11.453 -4.111 1.00 0.00 N ATOM 611 CA TYR A 44 0.232 10.796 -4.457 1.00 0.00 C ATOM 612 C TYR A 44 -0.039 9.544 -5.303 1.00 0.00 C ATOM 613 O TYR A 44 0.141 8.430 -4.819 1.00 0.00 O ATOM 614 CB TYR A 44 0.977 10.464 -3.156 1.00 0.00 C ATOM 615 CG TYR A 44 1.068 11.622 -2.177 1.00 0.00 C ATOM 616 CD1 TYR A 44 1.795 12.777 -2.515 1.00 0.00 C ATOM 617 CD2 TYR A 44 0.397 11.562 -0.941 1.00 0.00 C ATOM 618 CE1 TYR A 44 1.885 13.849 -1.611 1.00 0.00 C ATOM 619 CE2 TYR A 44 0.500 12.625 -0.029 1.00 0.00 C ATOM 620 CZ TYR A 44 1.242 13.771 -0.364 1.00 0.00 C ATOM 621 OH TYR A 44 1.345 14.799 0.527 1.00 0.00 O ATOM 0 H TYR A 44 -1.712 10.816 -3.712 1.00 0.00 H new ATOM 0 HA TYR A 44 0.857 11.454 -5.061 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.476 9.628 -2.667 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.985 10.131 -3.403 1.00 0.00 H new ATOM 0 HD1 TYR A 44 2.287 12.841 -3.474 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -0.199 10.696 -0.693 1.00 0.00 H new ATOM 0 HE1 TYR A 44 2.448 14.732 -1.874 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.009 12.562 0.931 1.00 0.00 H new ATOM 0 HH TYR A 44 0.839 14.581 1.338 1.00 0.00 H new ATOM 631 N PRO A 45 -0.482 9.699 -6.562 1.00 0.00 N ATOM 632 CA PRO A 45 -1.036 8.609 -7.353 1.00 0.00 C ATOM 633 C PRO A 45 0.020 7.744 -8.057 1.00 0.00 C ATOM 634 O PRO A 45 -0.360 6.840 -8.799 1.00 0.00 O ATOM 635 CB PRO A 45 -1.952 9.304 -8.365 1.00 0.00 C ATOM 636 CG PRO A 45 -1.232 10.625 -8.623 1.00 0.00 C ATOM 637 CD PRO A 45 -0.660 10.967 -7.249 1.00 0.00 C ATOM 0 HA PRO A 45 -1.559 7.898 -6.713 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -2.063 8.719 -9.278 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -2.953 9.461 -7.963 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -0.448 10.520 -9.373 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -1.915 11.396 -8.981 1.00 0.00 H new ATOM 0 HD2 PRO A 45 0.288 11.497 -7.342 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.336 11.619 -6.696 1.00 0.00 H new ATOM 645 N LYS A 46 1.321 8.002 -7.852 1.00 0.00 N ATOM 646 CA LYS A 46 2.405 7.196 -8.409 1.00 0.00 C ATOM 647 C LYS A 46 3.044 6.345 -7.309 1.00 0.00 C ATOM 648 O LYS A 46 2.497 6.312 -6.186 1.00 0.00 O ATOM 649 CB LYS A 46 3.445 8.098 -9.102 1.00 0.00 C ATOM 650 CG LYS A 46 3.066 8.459 -10.542 1.00 0.00 C ATOM 651 CD LYS A 46 1.867 9.405 -10.631 1.00 0.00 C ATOM 652 CE LYS A 46 1.789 10.019 -12.031 1.00 0.00 C ATOM 653 NZ LYS A 46 0.637 10.926 -12.157 1.00 0.00 N ATOM 654 OXT LYS A 46 4.083 5.721 -7.612 1.00 0.00 O ATOM 0 H LYS A 46 1.648 8.786 -7.288 1.00 0.00 H new ATOM 0 HA LYS A 46 1.999 6.522 -9.163 1.00 0.00 H new ATOM 0 HB2 LYS A 46 3.565 9.014 -8.524 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.411 7.593 -9.103 1.00 0.00 H new ATOM 0 HG2 LYS A 46 3.923 8.922 -11.031 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.841 7.545 -11.092 1.00 0.00 H new ATOM 0 HD2 LYS A 46 0.948 8.862 -10.411 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.959 10.193 -9.884 1.00 0.00 H new ATOM 0 HE2 LYS A 46 2.708 10.565 -12.242 1.00 0.00 H new ATOM 0 HE3 LYS A 46 1.712 9.225 -12.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 0.613 11.325 -13.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -0.241 10.398 -11.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.724 11.696 -11.464 1.00 0.00 H new TER 668 LYS A 46