USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 266 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -1.48 K(o=-1.5,f=-8.5!) USER MOD Single : A 22 HIS : no HE2:sc= -1.96! C(o=-2!,f=-2.8!) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.0292 (180deg=-0.197) USER MOD Single : A 29 LYS NZ :NH3+ 170:sc=-0.00346 (180deg=-0.154) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= -0.214 K(o=-0.21,f=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.736 -4.266 -8.234 1.00 0.00 N ATOM 2 CA GLY A 1 13.114 -2.941 -8.003 1.00 0.00 C ATOM 3 C GLY A 1 13.669 -2.251 -6.777 1.00 0.00 C ATOM 4 O GLY A 1 14.659 -1.524 -6.855 1.00 0.00 O ATOM 0 H1 GLY A 1 13.324 -4.700 -9.085 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.761 -4.150 -8.367 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.561 -4.880 -7.413 1.00 0.00 H new ATOM 0 HA2 GLY A 1 13.275 -2.309 -8.877 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.036 -3.063 -7.892 1.00 0.00 H new ATOM 10 N THR A 2 13.035 -2.484 -5.640 1.00 0.00 N ATOM 11 CA THR A 2 13.447 -1.860 -4.395 1.00 0.00 C ATOM 12 C THR A 2 13.041 -2.742 -3.217 1.00 0.00 C ATOM 13 O THR A 2 12.487 -3.827 -3.415 1.00 0.00 O ATOM 14 CB THR A 2 12.819 -0.452 -4.255 1.00 0.00 C ATOM 15 OG1 THR A 2 13.336 0.225 -3.098 1.00 0.00 O ATOM 16 CG2 THR A 2 11.302 -0.540 -4.158 1.00 0.00 C ATOM 0 H THR A 2 12.229 -3.104 -5.554 1.00 0.00 H new ATOM 0 HA THR A 2 14.531 -1.749 -4.400 1.00 0.00 H new ATOM 0 HB THR A 2 13.083 0.116 -5.147 1.00 0.00 H new ATOM 0 HG1 THR A 2 12.928 1.113 -3.029 1.00 0.00 H new ATOM 0 HG21 THR A 2 10.885 0.462 -4.060 1.00 0.00 H new ATOM 0 HG22 THR A 2 10.907 -1.012 -5.058 1.00 0.00 H new ATOM 0 HG23 THR A 2 11.027 -1.134 -3.286 1.00 0.00 H new ATOM 24 N TYR A 3 13.326 -2.288 -2.004 1.00 0.00 N ATOM 25 CA TYR A 3 12.935 -3.015 -0.807 1.00 0.00 C ATOM 26 C TYR A 3 11.422 -3.018 -0.681 1.00 0.00 C ATOM 27 O TYR A 3 10.793 -1.961 -0.760 1.00 0.00 O ATOM 28 CB TYR A 3 13.575 -2.394 0.435 1.00 0.00 C ATOM 29 CG TYR A 3 15.085 -2.430 0.401 1.00 0.00 C ATOM 30 CD1 TYR A 3 15.773 -3.578 0.767 1.00 0.00 C ATOM 31 CD2 TYR A 3 15.823 -1.325 -0.005 1.00 0.00 C ATOM 32 CE1 TYR A 3 17.151 -3.626 0.730 1.00 0.00 C ATOM 33 CE2 TYR A 3 17.202 -1.365 -0.044 1.00 0.00 C ATOM 34 CZ TYR A 3 17.862 -2.519 0.325 1.00 0.00 C ATOM 35 OH TYR A 3 19.238 -2.566 0.284 1.00 0.00 O ATOM 0 H TYR A 3 13.827 -1.418 -1.824 1.00 0.00 H new ATOM 0 HA TYR A 3 13.287 -4.043 -0.889 1.00 0.00 H new ATOM 0 HB2 TYR A 3 13.244 -1.360 0.529 1.00 0.00 H new ATOM 0 HB3 TYR A 3 13.224 -2.923 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 3 15.220 -4.449 1.086 1.00 0.00 H new ATOM 0 HD2 TYR A 3 15.309 -0.420 -0.295 1.00 0.00 H new ATOM 0 HE1 TYR A 3 17.670 -4.528 1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 3 17.761 -0.498 -0.362 1.00 0.00 H new ATOM 0 HH TYR A 3 19.586 -1.703 -0.024 1.00 0.00 H new ATOM 45 N CYS A 4 10.860 -4.215 -0.505 1.00 0.00 N ATOM 46 CA CYS A 4 9.408 -4.433 -0.478 1.00 0.00 C ATOM 47 C CYS A 4 8.728 -3.748 -1.674 1.00 0.00 C ATOM 48 O CYS A 4 9.369 -3.525 -2.708 1.00 0.00 O ATOM 49 CB CYS A 4 8.801 -4.003 0.877 1.00 0.00 C ATOM 50 SG CYS A 4 8.770 -2.211 1.218 1.00 0.00 S ATOM 0 H CYS A 4 11.402 -5.069 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 4 9.220 -5.502 -0.576 1.00 0.00 H new ATOM 0 HB2 CYS A 4 7.779 -4.379 0.928 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.361 -4.493 1.673 1.00 0.00 H new ATOM 55 N ILE A 5 7.438 -3.470 -1.574 1.00 0.00 N ATOM 56 CA ILE A 5 6.734 -2.787 -2.649 1.00 0.00 C ATOM 57 C ILE A 5 7.066 -1.303 -2.620 1.00 0.00 C ATOM 58 O ILE A 5 7.055 -0.669 -1.557 1.00 0.00 O ATOM 59 CB ILE A 5 5.198 -2.986 -2.564 1.00 0.00 C ATOM 60 CG1 ILE A 5 4.832 -4.469 -2.681 1.00 0.00 C ATOM 61 CG2 ILE A 5 4.495 -2.196 -3.658 1.00 0.00 C ATOM 62 CD1 ILE A 5 3.350 -4.740 -2.515 1.00 0.00 C ATOM 0 H ILE A 5 6.860 -3.704 -0.767 1.00 0.00 H new ATOM 0 HA ILE A 5 7.068 -3.225 -3.590 1.00 0.00 H new ATOM 0 HB ILE A 5 4.867 -2.620 -1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.154 -4.839 -3.654 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.383 -5.032 -1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.418 -2.348 -3.582 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.721 -1.136 -3.543 1.00 0.00 H new ATOM 0 HG23 ILE A 5 4.842 -2.537 -4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.163 -5.810 -2.610 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.026 -4.401 -1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.794 -4.205 -3.285 1.00 0.00 H new ATOM 74 N GLU A 6 7.377 -0.758 -3.788 1.00 0.00 N ATOM 75 CA GLU A 6 7.748 0.634 -3.902 1.00 0.00 C ATOM 76 C GLU A 6 6.570 1.532 -3.557 1.00 0.00 C ATOM 77 O GLU A 6 5.403 1.186 -3.768 1.00 0.00 O ATOM 78 CB GLU A 6 8.284 0.951 -5.302 1.00 0.00 C ATOM 79 CG GLU A 6 7.332 0.622 -6.423 1.00 0.00 C ATOM 80 CD GLU A 6 7.476 -0.797 -6.942 1.00 0.00 C ATOM 81 OE1 GLU A 6 7.047 -1.747 -6.255 1.00 0.00 O ATOM 82 OE2 GLU A 6 8.005 -0.968 -8.059 1.00 0.00 O ATOM 0 H GLU A 6 7.378 -1.268 -4.672 1.00 0.00 H new ATOM 0 HA GLU A 6 8.548 0.829 -3.188 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.531 2.011 -5.351 1.00 0.00 H new ATOM 0 HB3 GLU A 6 9.212 0.400 -5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.309 0.772 -6.077 1.00 0.00 H new ATOM 0 HG3 GLU A 6 7.496 1.319 -7.245 1.00 0.00 H new ATOM 89 N LEU A 7 6.898 2.690 -3.024 1.00 0.00 N ATOM 90 CA LEU A 7 5.920 3.598 -2.467 1.00 0.00 C ATOM 91 C LEU A 7 5.045 4.189 -3.568 1.00 0.00 C ATOM 92 O LEU A 7 5.541 4.827 -4.498 1.00 0.00 O ATOM 93 CB LEU A 7 6.664 4.689 -1.691 1.00 0.00 C ATOM 94 CG LEU A 7 5.910 5.346 -0.534 1.00 0.00 C ATOM 95 CD1 LEU A 7 4.835 6.286 -1.043 1.00 0.00 C ATOM 96 CD2 LEU A 7 5.302 4.290 0.371 1.00 0.00 C ATOM 0 H LEU A 7 7.858 3.029 -2.965 1.00 0.00 H new ATOM 0 HA LEU A 7 5.255 3.064 -1.788 1.00 0.00 H new ATOM 0 HB2 LEU A 7 7.584 4.258 -1.296 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.954 5.469 -2.395 1.00 0.00 H new ATOM 0 HG LEU A 7 6.626 5.933 0.042 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.316 6.738 -0.197 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.293 7.069 -1.648 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.122 5.728 -1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.769 4.775 1.189 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.607 3.676 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.093 3.659 0.777 1.00 0.00 H new ATOM 108 N GLY A 8 3.745 3.967 -3.454 1.00 0.00 N ATOM 109 CA GLY A 8 2.813 4.462 -4.445 1.00 0.00 C ATOM 110 C GLY A 8 2.050 3.354 -5.139 1.00 0.00 C ATOM 111 O GLY A 8 0.970 3.585 -5.682 1.00 0.00 O ATOM 0 H GLY A 8 3.316 3.449 -2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.106 5.139 -3.966 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.356 5.044 -5.189 1.00 0.00 H new ATOM 115 N GLU A 9 2.597 2.148 -5.104 1.00 0.00 N ATOM 116 CA GLU A 9 2.014 1.021 -5.816 1.00 0.00 C ATOM 117 C GLU A 9 0.895 0.371 -5.017 1.00 0.00 C ATOM 118 O GLU A 9 0.687 0.683 -3.844 1.00 0.00 O ATOM 119 CB GLU A 9 3.092 -0.012 -6.113 1.00 0.00 C ATOM 120 CG GLU A 9 4.160 0.487 -7.060 1.00 0.00 C ATOM 121 CD GLU A 9 3.652 0.719 -8.465 1.00 0.00 C ATOM 122 OE1 GLU A 9 3.197 1.841 -8.765 1.00 0.00 O ATOM 123 OE2 GLU A 9 3.721 -0.222 -9.283 1.00 0.00 O ATOM 0 H GLU A 9 3.448 1.924 -4.588 1.00 0.00 H new ATOM 0 HA GLU A 9 1.590 1.397 -6.747 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.561 -0.316 -5.177 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.626 -0.900 -6.539 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.574 1.418 -6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.975 -0.236 -7.091 1.00 0.00 H new ATOM 130 N ARG A 10 0.186 -0.541 -5.668 1.00 0.00 N ATOM 131 CA ARG A 10 -0.907 -1.262 -5.039 1.00 0.00 C ATOM 132 C ARG A 10 -0.368 -2.423 -4.222 1.00 0.00 C ATOM 133 O ARG A 10 0.606 -3.069 -4.615 1.00 0.00 O ATOM 134 CB ARG A 10 -1.891 -1.805 -6.084 1.00 0.00 C ATOM 135 CG ARG A 10 -2.653 -0.746 -6.868 1.00 0.00 C ATOM 136 CD ARG A 10 -1.764 -0.018 -7.871 1.00 0.00 C ATOM 137 NE ARG A 10 -1.199 -0.931 -8.866 1.00 0.00 N ATOM 138 CZ ARG A 10 -0.190 -0.618 -9.677 1.00 0.00 C ATOM 139 NH1 ARG A 10 0.362 0.587 -9.627 1.00 0.00 N ATOM 140 NH2 ARG A 10 0.258 -1.512 -10.548 1.00 0.00 N ATOM 0 H ARG A 10 0.352 -0.799 -6.641 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.432 -0.561 -4.390 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -1.341 -2.430 -6.788 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.611 -2.450 -5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.484 -1.215 -7.395 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.083 -0.023 -6.175 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -2.344 0.755 -8.376 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.956 0.486 -7.341 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.603 -1.864 -8.943 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.014 1.280 -8.965 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.134 0.820 -10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.170 -2.437 -10.596 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.031 -1.275 -11.170 1.00 0.00 H new ATOM 154 N CYS A 11 -0.999 -2.685 -3.095 1.00 0.00 N ATOM 155 CA CYS A 11 -0.617 -3.805 -2.261 1.00 0.00 C ATOM 156 C CYS A 11 -1.803 -4.735 -2.048 1.00 0.00 C ATOM 157 O CYS A 11 -2.956 -4.298 -2.085 1.00 0.00 O ATOM 158 CB CYS A 11 -0.078 -3.311 -0.913 1.00 0.00 C ATOM 159 SG CYS A 11 -1.184 -2.166 -0.017 1.00 0.00 S ATOM 0 H CYS A 11 -1.780 -2.136 -2.736 1.00 0.00 H new ATOM 0 HA CYS A 11 0.173 -4.359 -2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.119 -4.175 -0.278 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.878 -2.814 -1.080 1.00 0.00 H new ATOM 164 N PRO A 12 -1.539 -6.042 -1.875 1.00 0.00 N ATOM 165 CA PRO A 12 -2.573 -7.005 -1.503 1.00 0.00 C ATOM 166 C PRO A 12 -3.049 -6.747 -0.084 1.00 0.00 C ATOM 167 O PRO A 12 -2.348 -6.095 0.691 1.00 0.00 O ATOM 168 CB PRO A 12 -1.853 -8.359 -1.591 1.00 0.00 C ATOM 169 CG PRO A 12 -0.412 -8.033 -1.405 1.00 0.00 C ATOM 170 CD PRO A 12 -0.218 -6.681 -2.032 1.00 0.00 C ATOM 0 HA PRO A 12 -3.456 -6.951 -2.140 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.206 -9.046 -0.822 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.029 -8.840 -2.553 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.147 -8.016 -0.348 1.00 0.00 H new ATOM 0 HG3 PRO A 12 0.223 -8.780 -1.881 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.566 -6.113 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.068 -6.761 -3.081 1.00 0.00 H new ATOM 178 N ASN A 13 -4.234 -7.246 0.247 1.00 0.00 N ATOM 179 CA ASN A 13 -4.788 -7.088 1.587 1.00 0.00 C ATOM 180 C ASN A 13 -3.753 -7.516 2.626 1.00 0.00 C ATOM 181 O ASN A 13 -3.343 -8.673 2.651 1.00 0.00 O ATOM 182 CB ASN A 13 -6.063 -7.924 1.724 1.00 0.00 C ATOM 183 CG ASN A 13 -6.822 -7.650 3.013 1.00 0.00 C ATOM 184 OD1 ASN A 13 -6.241 -7.296 4.037 1.00 0.00 O ATOM 185 ND2 ASN A 13 -8.136 -7.817 2.970 1.00 0.00 N ATOM 0 H ASN A 13 -4.832 -7.765 -0.396 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.039 -6.041 1.754 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -6.716 -7.721 0.875 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.803 -8.982 1.681 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.699 -7.651 3.804 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.585 -8.112 2.103 1.00 0.00 H new ATOM 192 N PRO A 14 -3.314 -6.574 3.484 1.00 0.00 N ATOM 193 CA PRO A 14 -2.203 -6.789 4.421 1.00 0.00 C ATOM 194 C PRO A 14 -2.391 -7.995 5.344 1.00 0.00 C ATOM 195 O PRO A 14 -1.410 -8.599 5.785 1.00 0.00 O ATOM 196 CB PRO A 14 -2.149 -5.490 5.239 1.00 0.00 C ATOM 197 CG PRO A 14 -3.438 -4.790 4.969 1.00 0.00 C ATOM 198 CD PRO A 14 -3.858 -5.211 3.593 1.00 0.00 C ATOM 0 HA PRO A 14 -1.284 -7.011 3.879 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.033 -5.701 6.302 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.300 -4.875 4.942 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.192 -5.063 5.707 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.314 -3.709 5.025 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.942 -5.199 3.480 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -3.451 -4.551 2.827 1.00 0.00 H new ATOM 206 N ARG A 15 -3.640 -8.352 5.630 1.00 0.00 N ATOM 207 CA ARG A 15 -3.925 -9.508 6.481 1.00 0.00 C ATOM 208 C ARG A 15 -3.658 -10.810 5.723 1.00 0.00 C ATOM 209 O ARG A 15 -3.602 -11.889 6.310 1.00 0.00 O ATOM 210 CB ARG A 15 -5.374 -9.452 6.998 1.00 0.00 C ATOM 211 CG ARG A 15 -6.440 -9.654 5.930 1.00 0.00 C ATOM 212 CD ARG A 15 -6.871 -11.112 5.815 1.00 0.00 C ATOM 213 NE ARG A 15 -7.575 -11.570 7.010 1.00 0.00 N ATOM 214 CZ ARG A 15 -7.829 -12.849 7.281 1.00 0.00 C ATOM 215 NH1 ARG A 15 -7.376 -13.808 6.484 1.00 0.00 N ATOM 216 NH2 ARG A 15 -8.528 -13.170 8.360 1.00 0.00 N ATOM 0 H ARG A 15 -4.467 -7.863 5.289 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.259 -9.479 7.344 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.501 -10.214 7.767 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.537 -8.486 7.477 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -7.308 -9.038 6.164 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -6.057 -9.313 4.968 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -7.517 -11.232 4.945 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.994 -11.737 5.649 1.00 0.00 H new ATOM 0 HE ARG A 15 -7.892 -10.867 7.678 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.829 -13.568 5.657 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.575 -14.785 6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.871 -12.438 8.982 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.723 -14.149 8.569 1.00 0.00 H new ATOM 230 N GLU A 16 -3.489 -10.692 4.413 1.00 0.00 N ATOM 231 CA GLU A 16 -3.190 -11.834 3.557 1.00 0.00 C ATOM 232 C GLU A 16 -1.722 -11.806 3.136 1.00 0.00 C ATOM 233 O GLU A 16 -1.311 -12.515 2.214 1.00 0.00 O ATOM 234 CB GLU A 16 -4.084 -11.811 2.313 1.00 0.00 C ATOM 235 CG GLU A 16 -5.566 -11.919 2.612 1.00 0.00 C ATOM 236 CD GLU A 16 -5.983 -13.321 3.004 1.00 0.00 C ATOM 237 OE1 GLU A 16 -6.288 -14.128 2.101 1.00 0.00 O ATOM 238 OE2 GLU A 16 -6.021 -13.622 4.214 1.00 0.00 O ATOM 0 H GLU A 16 -3.555 -9.805 3.914 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.383 -12.749 4.118 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.902 -10.887 1.765 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.796 -12.632 1.657 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.821 -11.230 3.417 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -6.133 -11.608 1.735 1.00 0.00 H new ATOM 245 N GLY A 17 -0.937 -10.978 3.809 1.00 0.00 N ATOM 246 CA GLY A 17 0.469 -10.857 3.478 1.00 0.00 C ATOM 247 C GLY A 17 0.849 -9.440 3.097 1.00 0.00 C ATOM 248 O GLY A 17 0.497 -8.967 2.015 1.00 0.00 O ATOM 0 H GLY A 17 -1.248 -10.387 4.580 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.070 -11.175 4.330 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.705 -11.529 2.653 1.00 0.00 H new ATOM 252 N ASP A 18 1.567 -8.761 3.982 1.00 0.00 N ATOM 253 CA ASP A 18 1.970 -7.379 3.745 1.00 0.00 C ATOM 254 C ASP A 18 3.386 -7.315 3.187 1.00 0.00 C ATOM 255 O ASP A 18 4.341 -7.731 3.843 1.00 0.00 O ATOM 256 CB ASP A 18 1.891 -6.561 5.039 1.00 0.00 C ATOM 257 CG ASP A 18 2.415 -5.148 4.868 1.00 0.00 C ATOM 258 OD1 ASP A 18 1.635 -4.263 4.477 1.00 0.00 O ATOM 259 OD2 ASP A 18 3.615 -4.915 5.131 1.00 0.00 O ATOM 0 H ASP A 18 1.883 -9.145 4.873 1.00 0.00 H new ATOM 0 HA ASP A 18 1.282 -6.954 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 18 0.856 -6.522 5.377 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.463 -7.065 5.819 1.00 0.00 H new ATOM 264 N TRP A 19 3.511 -6.808 1.968 1.00 0.00 N ATOM 265 CA TRP A 19 4.815 -6.615 1.343 1.00 0.00 C ATOM 266 C TRP A 19 5.041 -5.126 1.092 1.00 0.00 C ATOM 267 O TRP A 19 5.870 -4.736 0.282 1.00 0.00 O ATOM 268 CB TRP A 19 4.883 -7.379 0.016 1.00 0.00 C ATOM 269 CG TRP A 19 4.332 -8.772 0.098 1.00 0.00 C ATOM 270 CD1 TRP A 19 3.157 -9.219 -0.434 1.00 0.00 C ATOM 271 CD2 TRP A 19 4.924 -9.894 0.761 1.00 0.00 C ATOM 272 NE1 TRP A 19 2.986 -10.549 -0.152 1.00 0.00 N ATOM 273 CE2 TRP A 19 4.056 -10.990 0.584 1.00 0.00 C ATOM 274 CE3 TRP A 19 6.103 -10.081 1.486 1.00 0.00 C ATOM 275 CZ2 TRP A 19 4.333 -12.252 1.103 1.00 0.00 C ATOM 276 CZ3 TRP A 19 6.376 -11.335 2.003 1.00 0.00 C ATOM 277 CH2 TRP A 19 5.495 -12.405 1.809 1.00 0.00 C ATOM 0 H TRP A 19 2.722 -6.521 1.389 1.00 0.00 H new ATOM 0 HA TRP A 19 5.590 -6.996 2.008 1.00 0.00 H new ATOM 0 HB2 TRP A 19 4.332 -6.823 -0.743 1.00 0.00 H new ATOM 0 HB3 TRP A 19 5.921 -7.426 -0.314 1.00 0.00 H new ATOM 0 HD1 TRP A 19 2.463 -8.612 -0.996 1.00 0.00 H new ATOM 0 HE1 TRP A 19 2.191 -11.119 -0.442 1.00 0.00 H new ATOM 0 HE3 TRP A 19 6.789 -9.261 1.640 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 3.656 -13.080 0.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 7.284 -11.491 2.566 1.00 0.00 H new ATOM 0 HH2 TRP A 19 5.737 -13.372 2.225 1.00 0.00 H new ATOM 288 N CYS A 20 4.306 -4.311 1.826 1.00 0.00 N ATOM 289 CA CYS A 20 4.242 -2.864 1.608 1.00 0.00 C ATOM 290 C CYS A 20 5.423 -2.113 2.193 1.00 0.00 C ATOM 291 O CYS A 20 5.633 -0.957 1.828 1.00 0.00 O ATOM 292 CB CYS A 20 2.970 -2.275 2.196 1.00 0.00 C ATOM 293 SG CYS A 20 1.823 -1.587 0.962 1.00 0.00 S ATOM 0 H CYS A 20 3.727 -4.632 2.602 1.00 0.00 H new ATOM 0 HA CYS A 20 4.259 -2.740 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.453 -3.049 2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.240 -1.489 2.902 1.00 0.00 H new ATOM 298 N CYS A 21 6.269 -2.827 2.936 1.00 0.00 N ATOM 299 CA CYS A 21 6.959 -2.395 4.194 1.00 0.00 C ATOM 300 C CYS A 21 7.039 -0.878 4.498 1.00 0.00 C ATOM 301 O CYS A 21 7.988 -0.407 5.127 1.00 0.00 O ATOM 302 CB CYS A 21 8.391 -2.950 4.180 1.00 0.00 C ATOM 303 SG CYS A 21 9.557 -2.057 3.084 1.00 0.00 S ATOM 0 H CYS A 21 6.519 -3.782 2.677 1.00 0.00 H new ATOM 0 HA CYS A 21 6.324 -2.795 4.985 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.783 -2.928 5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.356 -3.996 3.874 1.00 0.00 H new ATOM 308 N HIS A 22 6.046 -0.136 4.058 1.00 0.00 N ATOM 309 CA HIS A 22 5.771 1.199 4.553 1.00 0.00 C ATOM 310 C HIS A 22 4.438 1.145 5.295 1.00 0.00 C ATOM 311 O HIS A 22 4.404 0.977 6.514 1.00 0.00 O ATOM 312 CB HIS A 22 5.701 2.216 3.410 1.00 0.00 C ATOM 313 CG HIS A 22 6.983 2.385 2.652 1.00 0.00 C ATOM 314 ND1 HIS A 22 7.290 1.664 1.515 1.00 0.00 N ATOM 315 CD2 HIS A 22 8.018 3.232 2.846 1.00 0.00 C ATOM 316 CE1 HIS A 22 8.455 2.067 1.045 1.00 0.00 C ATOM 317 NE2 HIS A 22 8.919 3.016 1.835 1.00 0.00 N ATOM 0 H HIS A 22 5.396 -0.446 3.336 1.00 0.00 H new ATOM 0 HA HIS A 22 6.574 1.521 5.216 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.920 1.909 2.715 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.404 3.182 3.817 1.00 0.00 H new ATOM 0 HD1 HIS A 22 6.708 0.935 1.103 1.00 0.00 H new ATOM 0 HD2 HIS A 22 8.117 3.947 3.649 1.00 0.00 H new ATOM 0 HE1 HIS A 22 8.946 1.684 0.162 1.00 0.00 H new ATOM 326 N LYS A 23 3.344 1.258 4.548 1.00 0.00 N ATOM 327 CA LYS A 23 2.018 0.965 5.066 1.00 0.00 C ATOM 328 C LYS A 23 1.092 0.556 3.928 1.00 0.00 C ATOM 329 O LYS A 23 0.960 1.281 2.945 1.00 0.00 O ATOM 330 CB LYS A 23 1.433 2.182 5.784 1.00 0.00 C ATOM 331 CG LYS A 23 0.070 1.915 6.411 1.00 0.00 C ATOM 332 CD LYS A 23 -0.509 3.159 7.066 1.00 0.00 C ATOM 333 CE LYS A 23 0.306 3.602 8.272 1.00 0.00 C ATOM 334 NZ LYS A 23 0.285 2.592 9.362 1.00 0.00 N ATOM 0 H LYS A 23 3.354 1.554 3.572 1.00 0.00 H new ATOM 0 HA LYS A 23 2.106 0.145 5.779 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.126 2.504 6.561 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.344 3.005 5.075 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.617 1.555 5.645 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.162 1.123 7.154 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.546 3.968 6.337 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.535 2.961 7.375 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.336 3.783 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.086 4.547 8.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.659 3.016 10.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.692 2.274 9.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.874 1.778 9.093 1.00 0.00 H new ATOM 348 N CYS A 24 0.472 -0.607 4.054 1.00 0.00 N ATOM 349 CA CYS A 24 -0.555 -1.020 3.111 1.00 0.00 C ATOM 350 C CYS A 24 -1.879 -0.483 3.609 1.00 0.00 C ATOM 351 O CYS A 24 -2.591 -1.132 4.381 1.00 0.00 O ATOM 352 CB CYS A 24 -0.597 -2.547 2.975 1.00 0.00 C ATOM 353 SG CYS A 24 -1.714 -3.171 1.670 1.00 0.00 S ATOM 0 H CYS A 24 0.661 -1.279 4.797 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.336 -0.622 2.120 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.412 -2.907 2.773 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.903 -2.974 3.930 1.00 0.00 H new ATOM 358 N VAL A 25 -2.182 0.726 3.192 1.00 0.00 N ATOM 359 CA VAL A 25 -3.280 1.469 3.753 1.00 0.00 C ATOM 360 C VAL A 25 -4.428 1.542 2.745 1.00 0.00 C ATOM 361 O VAL A 25 -4.205 1.741 1.547 1.00 0.00 O ATOM 362 CB VAL A 25 -2.793 2.877 4.178 1.00 0.00 C ATOM 363 CG1 VAL A 25 -2.592 3.790 2.986 1.00 0.00 C ATOM 364 CG2 VAL A 25 -3.713 3.506 5.204 1.00 0.00 C ATOM 0 H VAL A 25 -1.674 1.218 2.457 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.655 0.963 4.643 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.820 2.742 4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -2.250 4.767 3.329 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.846 3.358 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.535 3.903 2.451 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.336 4.492 5.475 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -4.714 3.603 4.784 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.752 2.876 6.092 1.00 0.00 H new ATOM 374 N PRO A 26 -5.664 1.315 3.207 1.00 0.00 N ATOM 375 CA PRO A 26 -6.837 1.347 2.340 1.00 0.00 C ATOM 376 C PRO A 26 -7.124 2.745 1.812 1.00 0.00 C ATOM 377 O PRO A 26 -7.389 3.677 2.572 1.00 0.00 O ATOM 378 CB PRO A 26 -7.975 0.868 3.242 1.00 0.00 C ATOM 379 CG PRO A 26 -7.508 1.132 4.626 1.00 0.00 C ATOM 380 CD PRO A 26 -6.011 0.997 4.600 1.00 0.00 C ATOM 0 HA PRO A 26 -6.700 0.729 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -8.900 1.404 3.029 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -8.179 -0.192 3.090 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -7.803 2.129 4.952 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -7.950 0.424 5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -5.534 1.683 5.300 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.694 -0.009 4.873 1.00 0.00 H new ATOM 388 N GLU A 27 -7.082 2.862 0.502 1.00 0.00 N ATOM 389 CA GLU A 27 -7.383 4.102 -0.187 1.00 0.00 C ATOM 390 C GLU A 27 -8.754 3.967 -0.819 1.00 0.00 C ATOM 391 O GLU A 27 -8.875 3.748 -2.025 1.00 0.00 O ATOM 392 CB GLU A 27 -6.335 4.373 -1.269 1.00 0.00 C ATOM 393 CG GLU A 27 -4.942 4.641 -0.736 1.00 0.00 C ATOM 394 CD GLU A 27 -4.764 6.059 -0.243 1.00 0.00 C ATOM 395 OE1 GLU A 27 -5.542 6.503 0.624 1.00 0.00 O ATOM 396 OE2 GLU A 27 -3.847 6.744 -0.737 1.00 0.00 O ATOM 0 H GLU A 27 -6.836 2.093 -0.122 1.00 0.00 H new ATOM 0 HA GLU A 27 -7.370 4.934 0.517 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -6.295 3.517 -1.942 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -6.655 5.230 -1.862 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -4.731 3.949 0.079 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -4.213 4.440 -1.521 1.00 0.00 H new ATOM 403 N GLY A 28 -9.786 4.079 -0.003 1.00 0.00 N ATOM 404 CA GLY A 28 -11.113 3.746 -0.464 1.00 0.00 C ATOM 405 C GLY A 28 -11.360 2.257 -0.349 1.00 0.00 C ATOM 406 O GLY A 28 -11.466 1.724 0.757 1.00 0.00 O ATOM 0 H GLY A 28 -9.730 4.393 0.966 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.854 4.289 0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.233 4.061 -1.501 1.00 0.00 H new ATOM 410 N LYS A 29 -11.442 1.581 -1.483 1.00 0.00 N ATOM 411 CA LYS A 29 -11.666 0.142 -1.491 1.00 0.00 C ATOM 412 C LYS A 29 -10.346 -0.618 -1.588 1.00 0.00 C ATOM 413 O LYS A 29 -10.189 -1.690 -1.005 1.00 0.00 O ATOM 414 CB LYS A 29 -12.571 -0.250 -2.661 1.00 0.00 C ATOM 415 CG LYS A 29 -12.801 -1.748 -2.776 1.00 0.00 C ATOM 416 CD LYS A 29 -13.629 -2.094 -3.997 1.00 0.00 C ATOM 417 CE LYS A 29 -13.775 -3.599 -4.161 1.00 0.00 C ATOM 418 NZ LYS A 29 -14.434 -4.233 -2.987 1.00 0.00 N ATOM 0 H LYS A 29 -11.357 2.002 -2.408 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.153 -0.125 -0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -13.533 0.249 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -12.130 0.114 -3.589 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.841 -2.261 -2.830 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.305 -2.109 -1.880 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.616 -1.639 -3.910 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -13.161 -1.673 -4.887 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.356 -3.810 -5.059 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.791 -4.044 -4.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -14.665 -5.222 -3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.791 -4.204 -2.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -15.307 -3.717 -2.759 1.00 0.00 H new ATOM 432 N ARG A 30 -9.395 -0.053 -2.310 1.00 0.00 N ATOM 433 CA ARG A 30 -8.154 -0.749 -2.606 1.00 0.00 C ATOM 434 C ARG A 30 -7.087 -0.429 -1.571 1.00 0.00 C ATOM 435 O ARG A 30 -7.264 0.449 -0.732 1.00 0.00 O ATOM 436 CB ARG A 30 -7.648 -0.355 -3.990 1.00 0.00 C ATOM 437 CG ARG A 30 -8.604 -0.696 -5.118 1.00 0.00 C ATOM 438 CD ARG A 30 -8.144 -0.092 -6.443 1.00 0.00 C ATOM 439 NE ARG A 30 -9.058 -0.408 -7.535 1.00 0.00 N ATOM 440 CZ ARG A 30 -8.933 0.076 -8.768 1.00 0.00 C ATOM 441 NH1 ARG A 30 -7.923 0.883 -9.066 1.00 0.00 N ATOM 442 NH2 ARG A 30 -9.813 -0.249 -9.703 1.00 0.00 N ATOM 0 H ARG A 30 -9.458 0.886 -2.703 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.357 -1.820 -2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.455 0.718 -4.003 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.695 -0.852 -4.172 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.680 -1.779 -5.217 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.601 -0.328 -4.876 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.064 0.990 -6.339 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.148 -0.464 -6.685 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.838 -1.036 -7.342 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.241 1.133 -8.350 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -7.828 1.253 -10.012 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.589 -0.872 -9.479 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.715 0.124 -10.647 1.00 0.00 H new ATOM 456 N PHE A 31 -5.983 -1.148 -1.642 1.00 0.00 N ATOM 457 CA PHE A 31 -4.858 -0.921 -0.749 1.00 0.00 C ATOM 458 C PHE A 31 -3.652 -0.429 -1.540 1.00 0.00 C ATOM 459 O PHE A 31 -3.393 -0.901 -2.653 1.00 0.00 O ATOM 460 CB PHE A 31 -4.490 -2.206 -0.003 1.00 0.00 C ATOM 461 CG PHE A 31 -5.586 -2.764 0.860 1.00 0.00 C ATOM 462 CD1 PHE A 31 -5.753 -2.318 2.161 1.00 0.00 C ATOM 463 CD2 PHE A 31 -6.438 -3.743 0.376 1.00 0.00 C ATOM 464 CE1 PHE A 31 -6.753 -2.835 2.962 1.00 0.00 C ATOM 465 CE2 PHE A 31 -7.439 -4.266 1.173 1.00 0.00 C ATOM 466 CZ PHE A 31 -7.596 -3.812 2.467 1.00 0.00 C ATOM 0 H PHE A 31 -5.839 -1.901 -2.315 1.00 0.00 H new ATOM 0 HA PHE A 31 -5.149 -0.163 -0.021 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -4.198 -2.963 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -3.618 -2.011 0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -5.094 -1.558 2.553 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.319 -4.102 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -6.876 -2.476 3.973 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -8.097 -5.029 0.784 1.00 0.00 H new ATOM 0 HZ PHE A 31 -8.377 -4.220 3.092 1.00 0.00 H new ATOM 476 N TYR A 32 -2.922 0.515 -0.968 1.00 0.00 N ATOM 477 CA TYR A 32 -1.737 1.069 -1.608 1.00 0.00 C ATOM 478 C TYR A 32 -0.620 1.232 -0.592 1.00 0.00 C ATOM 479 O TYR A 32 -0.878 1.500 0.584 1.00 0.00 O ATOM 480 CB TYR A 32 -2.035 2.435 -2.233 1.00 0.00 C ATOM 481 CG TYR A 32 -2.906 2.401 -3.469 1.00 0.00 C ATOM 482 CD1 TYR A 32 -4.285 2.313 -3.367 1.00 0.00 C ATOM 483 CD2 TYR A 32 -2.347 2.483 -4.737 1.00 0.00 C ATOM 484 CE1 TYR A 32 -5.086 2.301 -4.488 1.00 0.00 C ATOM 485 CE2 TYR A 32 -3.142 2.471 -5.866 1.00 0.00 C ATOM 486 CZ TYR A 32 -4.511 2.379 -5.736 1.00 0.00 C ATOM 487 OH TYR A 32 -5.308 2.357 -6.860 1.00 0.00 O ATOM 0 H TYR A 32 -3.131 0.917 -0.054 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.432 0.376 -2.392 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -2.519 3.062 -1.484 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -1.090 2.915 -2.487 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -4.741 2.253 -2.390 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -1.275 2.557 -4.842 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -6.159 2.231 -4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -2.693 2.533 -6.846 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.746 2.422 -7.661 1.00 0.00 H new ATOM 497 N CYS A 33 0.613 1.078 -1.047 1.00 0.00 N ATOM 498 CA CYS A 33 1.762 1.304 -0.191 1.00 0.00 C ATOM 499 C CYS A 33 2.009 2.794 -0.059 1.00 0.00 C ATOM 500 O CYS A 33 2.553 3.427 -0.964 1.00 0.00 O ATOM 501 CB CYS A 33 3.014 0.616 -0.743 1.00 0.00 C ATOM 502 SG CYS A 33 2.961 -1.204 -0.673 1.00 0.00 S ATOM 0 H CYS A 33 0.842 0.798 -2.001 1.00 0.00 H new ATOM 0 HA CYS A 33 1.548 0.876 0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.157 0.924 -1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.882 0.964 -0.184 1.00 0.00 H new ATOM 507 N ARG A 34 1.585 3.349 1.059 1.00 0.00 N ATOM 508 CA ARG A 34 1.759 4.765 1.327 1.00 0.00 C ATOM 509 C ARG A 34 2.717 4.942 2.487 1.00 0.00 C ATOM 510 O ARG A 34 2.949 4.011 3.259 1.00 0.00 O ATOM 511 CB ARG A 34 0.422 5.423 1.680 1.00 0.00 C ATOM 512 CG ARG A 34 -0.650 5.314 0.609 1.00 0.00 C ATOM 513 CD ARG A 34 -0.263 6.014 -0.687 1.00 0.00 C ATOM 514 NE ARG A 34 -1.383 6.037 -1.635 1.00 0.00 N ATOM 515 CZ ARG A 34 -1.260 5.847 -2.947 1.00 0.00 C ATOM 516 NH1 ARG A 34 -0.062 5.707 -3.498 1.00 0.00 N ATOM 517 NH2 ARG A 34 -2.339 5.824 -3.713 1.00 0.00 N ATOM 0 H ARG A 34 1.113 2.836 1.804 1.00 0.00 H new ATOM 0 HA ARG A 34 2.157 5.239 0.430 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.044 4.973 2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 34 0.598 6.478 1.891 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -0.846 4.262 0.404 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -1.578 5.744 0.985 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.055 7.034 -0.471 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.588 5.504 -1.138 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.317 6.210 -1.264 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.775 5.744 -2.916 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.023 5.562 -4.504 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.262 5.952 -3.298 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -2.248 5.679 -4.718 1.00 0.00 H new ATOM 531 N ASP A 35 3.282 6.127 2.600 1.00 0.00 N ATOM 532 CA ASP A 35 4.129 6.453 3.730 1.00 0.00 C ATOM 533 C ASP A 35 3.339 7.327 4.687 1.00 0.00 C ATOM 534 O ASP A 35 3.354 8.556 4.595 1.00 0.00 O ATOM 535 CB ASP A 35 5.401 7.168 3.273 1.00 0.00 C ATOM 536 CG ASP A 35 6.390 7.371 4.404 1.00 0.00 C ATOM 537 OD1 ASP A 35 6.224 8.329 5.189 1.00 0.00 O ATOM 538 OD2 ASP A 35 7.344 6.572 4.513 1.00 0.00 O ATOM 0 H ASP A 35 3.170 6.881 1.922 1.00 0.00 H new ATOM 0 HA ASP A 35 4.435 5.535 4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.874 6.589 2.480 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.137 8.136 2.847 1.00 0.00 H new ATOM 543 N GLN A 36 2.627 6.681 5.590 1.00 0.00 N ATOM 544 CA GLN A 36 1.720 7.369 6.485 1.00 0.00 C ATOM 545 C GLN A 36 2.211 7.258 7.921 1.00 0.00 C ATOM 546 O GLN A 36 1.903 6.252 8.588 1.00 0.00 O ATOM 547 CB GLN A 36 0.301 6.798 6.324 1.00 0.00 C ATOM 548 CG GLN A 36 -0.719 7.352 7.304 1.00 0.00 C ATOM 549 CD GLN A 36 -2.141 7.054 6.882 1.00 0.00 C ATOM 550 OE1 GLN A 36 -2.699 6.019 7.236 1.00 0.00 O ATOM 551 NE2 GLN A 36 -2.738 7.958 6.124 1.00 0.00 N ATOM 552 OXT GLN A 36 2.930 8.175 8.364 1.00 0.00 O ATOM 0 H GLN A 36 2.661 5.670 5.723 1.00 0.00 H new ATOM 0 HA GLN A 36 1.690 8.428 6.230 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -0.044 6.998 5.309 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.344 5.715 6.439 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -0.539 6.927 8.292 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -0.587 8.430 7.392 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.239 8.805 5.852 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -3.697 7.808 5.812 1.00 0.00 H new TER 561 GLN A 36