USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 470 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 22 TYR OH : rot 153:sc= 0.0458 USER MOD Set 1.2: A 53 TYR OH : rot 180:sc=-0.00366 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 150:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 13 LYS NZ :NH3+ 161:sc= -0.0209 (180deg=-0.205) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.403 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= -1.61! K(o=-1.6!,f=-0.91) USER MOD Single : A 25 GLN : amide:sc= -0.117 K(o=-0.12,f=-2.7!) USER MOD Single : A 28 HIS : no HE2:sc= -5.7! C(o=-5.7!,f=-6.3!) USER MOD Single : A 36 THR OG1 : rot -170:sc= 0 USER MOD Single : A 38 SER OG : rot -59:sc= -2.12! USER MOD Single : A 39 LYS NZ :NH3+ -170:sc= 0.0699 (180deg=0.0517) USER MOD Single : A 40 LYS NZ :NH3+ -155:sc= -1.05 (180deg=-2.22!) USER MOD Single : A 44 GLN : amide:sc= -0.192 K(o=-0.19,f=-0.84) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -3.13! K(o=-3.1!,f=-0.69) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 139:sc= -1.58! (180deg=-4.21!) USER MOD Single : A 61 ASN : amide:sc= -0.0571 K(o=-0.057,f=-1.9!) USER MOD Single : A 64 SER OG : rot 32:sc= 0.698 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.853 -23.578 6.235 1.00 0.00 N ATOM 2 CA GLY A 1 22.438 -23.290 6.377 1.00 0.00 C ATOM 3 C GLY A 1 21.823 -22.761 5.097 1.00 0.00 C ATOM 4 O GLY A 1 22.407 -21.912 4.424 1.00 0.00 O ATOM 0 H1 GLY A 1 24.226 -23.937 7.137 1.00 0.00 H new ATOM 0 H2 GLY A 1 23.989 -24.295 5.494 1.00 0.00 H new ATOM 0 H3 GLY A 1 24.360 -22.709 5.972 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.914 -24.197 6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.297 -22.559 7.173 1.00 0.00 H new ATOM 8 N SER A 2 20.640 -23.265 4.758 1.00 0.00 N ATOM 9 CA SER A 2 19.948 -22.842 3.547 1.00 0.00 C ATOM 10 C SER A 2 19.305 -21.471 3.739 1.00 0.00 C ATOM 11 O SER A 2 18.624 -21.227 4.734 1.00 0.00 O ATOM 12 CB SER A 2 18.881 -23.868 3.159 1.00 0.00 C ATOM 13 OG SER A 2 19.451 -24.949 2.441 1.00 0.00 O ATOM 0 H SER A 2 20.142 -23.967 5.305 1.00 0.00 H new ATOM 0 HA SER A 2 20.682 -22.771 2.745 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.389 -24.243 4.056 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.114 -23.388 2.551 1.00 0.00 H new ATOM 0 HG SER A 2 18.750 -25.592 2.206 1.00 0.00 H new ATOM 19 N SER A 3 19.528 -20.580 2.778 1.00 0.00 N ATOM 20 CA SER A 3 18.975 -19.233 2.842 1.00 0.00 C ATOM 21 C SER A 3 17.974 -19.002 1.714 1.00 0.00 C ATOM 22 O SER A 3 18.143 -19.509 0.605 1.00 0.00 O ATOM 23 CB SER A 3 20.096 -18.194 2.764 1.00 0.00 C ATOM 24 OG SER A 3 21.061 -18.408 3.779 1.00 0.00 O ATOM 0 H SER A 3 20.088 -20.767 1.946 1.00 0.00 H new ATOM 0 HA SER A 3 18.455 -19.126 3.794 1.00 0.00 H new ATOM 0 HB2 SER A 3 20.575 -18.244 1.786 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.676 -17.193 2.862 1.00 0.00 H new ATOM 0 HG SER A 3 21.767 -17.732 3.707 1.00 0.00 H new ATOM 30 N GLY A 4 16.929 -18.233 2.006 1.00 0.00 N ATOM 31 CA GLY A 4 15.915 -17.949 1.007 1.00 0.00 C ATOM 32 C GLY A 4 14.563 -17.651 1.623 1.00 0.00 C ATOM 33 O GLY A 4 14.319 -17.969 2.787 1.00 0.00 O ATOM 0 H GLY A 4 16.767 -17.802 2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.232 -17.098 0.404 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.824 -18.801 0.333 1.00 0.00 H new ATOM 37 N SER A 5 13.680 -17.037 0.841 1.00 0.00 N ATOM 38 CA SER A 5 12.347 -16.691 1.318 1.00 0.00 C ATOM 39 C SER A 5 11.429 -16.332 0.153 1.00 0.00 C ATOM 40 O SER A 5 11.885 -15.854 -0.886 1.00 0.00 O ATOM 41 CB SER A 5 12.422 -15.521 2.302 1.00 0.00 C ATOM 42 OG SER A 5 11.129 -15.143 2.744 1.00 0.00 O ATOM 0 H SER A 5 13.865 -16.769 -0.126 1.00 0.00 H new ATOM 0 HA SER A 5 11.934 -17.561 1.829 1.00 0.00 H new ATOM 0 HB2 SER A 5 13.035 -15.801 3.159 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.910 -14.671 1.825 1.00 0.00 H new ATOM 0 HG SER A 5 11.187 -14.782 3.653 1.00 0.00 H new ATOM 48 N SER A 6 10.133 -16.566 0.335 1.00 0.00 N ATOM 49 CA SER A 6 9.151 -16.272 -0.701 1.00 0.00 C ATOM 50 C SER A 6 8.577 -14.869 -0.523 1.00 0.00 C ATOM 51 O SER A 6 7.374 -14.655 -0.668 1.00 0.00 O ATOM 52 CB SER A 6 8.022 -17.304 -0.672 1.00 0.00 C ATOM 53 OG SER A 6 7.343 -17.282 0.572 1.00 0.00 O ATOM 0 H SER A 6 9.739 -16.958 1.190 1.00 0.00 H new ATOM 0 HA SER A 6 9.653 -16.321 -1.667 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.317 -17.100 -1.478 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.430 -18.299 -0.850 1.00 0.00 H new ATOM 0 HG SER A 6 6.625 -17.949 0.565 1.00 0.00 H new ATOM 59 N GLY A 7 9.448 -13.916 -0.207 1.00 0.00 N ATOM 60 CA GLY A 7 9.011 -12.545 -0.014 1.00 0.00 C ATOM 61 C GLY A 7 8.184 -12.031 -1.176 1.00 0.00 C ATOM 62 O GLY A 7 8.046 -12.707 -2.196 1.00 0.00 O ATOM 0 H GLY A 7 10.449 -14.068 -0.081 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.424 -12.479 0.902 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.883 -11.904 0.119 1.00 0.00 H new ATOM 66 N CYS A 8 7.632 -10.833 -1.022 1.00 0.00 N ATOM 67 CA CYS A 8 6.812 -10.228 -2.066 1.00 0.00 C ATOM 68 C CYS A 8 7.561 -10.198 -3.395 1.00 0.00 C ATOM 69 O CYS A 8 8.691 -10.675 -3.495 1.00 0.00 O ATOM 70 CB CYS A 8 6.404 -8.810 -1.665 1.00 0.00 C ATOM 71 SG CYS A 8 7.737 -7.579 -1.824 1.00 0.00 S ATOM 0 H CYS A 8 7.737 -10.261 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 8 5.915 -10.835 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.561 -8.498 -2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 8 6.057 -8.822 -0.632 1.00 0.00 H new ATOM 76 N VAL A 9 6.922 -9.632 -4.415 1.00 0.00 N ATOM 77 CA VAL A 9 7.527 -9.537 -5.738 1.00 0.00 C ATOM 78 C VAL A 9 8.007 -8.118 -6.022 1.00 0.00 C ATOM 79 O VAL A 9 8.863 -7.900 -6.880 1.00 0.00 O ATOM 80 CB VAL A 9 6.538 -9.962 -6.839 1.00 0.00 C ATOM 81 CG1 VAL A 9 6.141 -11.420 -6.666 1.00 0.00 C ATOM 82 CG2 VAL A 9 5.312 -9.062 -6.830 1.00 0.00 C ATOM 0 H VAL A 9 5.986 -9.233 -4.350 1.00 0.00 H new ATOM 0 HA VAL A 9 8.381 -10.215 -5.745 1.00 0.00 H new ATOM 0 HB VAL A 9 7.030 -9.857 -7.806 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.442 -11.703 -7.453 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.029 -12.049 -6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.667 -11.555 -5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.624 -9.377 -7.614 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.816 -9.133 -5.862 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.617 -8.030 -7.007 1.00 0.00 H new ATOM 92 N LYS A 10 7.451 -7.154 -5.296 1.00 0.00 N ATOM 93 CA LYS A 10 7.823 -5.755 -5.467 1.00 0.00 C ATOM 94 C LYS A 10 9.240 -5.503 -4.961 1.00 0.00 C ATOM 95 O LYS A 10 10.176 -5.365 -5.749 1.00 0.00 O ATOM 96 CB LYS A 10 6.837 -4.850 -4.726 1.00 0.00 C ATOM 97 CG LYS A 10 7.199 -3.376 -4.788 1.00 0.00 C ATOM 98 CD LYS A 10 6.752 -2.747 -6.098 1.00 0.00 C ATOM 99 CE LYS A 10 6.483 -1.259 -5.938 1.00 0.00 C ATOM 100 NZ LYS A 10 7.727 -0.452 -6.079 1.00 0.00 N ATOM 0 H LYS A 10 6.740 -7.317 -4.583 1.00 0.00 H new ATOM 0 HA LYS A 10 7.790 -5.523 -6.532 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.842 -4.989 -5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.787 -5.160 -3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.734 -2.851 -3.954 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.277 -3.260 -4.677 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.520 -2.900 -6.857 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.850 -3.245 -6.453 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.756 -0.939 -6.684 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.039 -1.073 -4.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.501 0.557 -5.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.412 -0.739 -5.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.138 -0.609 -7.021 1.00 0.00 H new ATOM 114 N CYS A 11 9.391 -5.444 -3.642 1.00 0.00 N ATOM 115 CA CYS A 11 10.693 -5.210 -3.031 1.00 0.00 C ATOM 116 C CYS A 11 11.450 -6.522 -2.842 1.00 0.00 C ATOM 117 O CYS A 11 12.646 -6.524 -2.555 1.00 0.00 O ATOM 118 CB CYS A 11 10.528 -4.505 -1.683 1.00 0.00 C ATOM 119 SG CYS A 11 9.797 -5.551 -0.382 1.00 0.00 S ATOM 0 H CYS A 11 8.627 -5.555 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 11 11.270 -4.571 -3.700 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.504 -4.154 -1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.902 -3.623 -1.820 1.00 0.00 H new ATOM 124 N ASN A 12 10.743 -7.635 -3.006 1.00 0.00 N ATOM 125 CA ASN A 12 11.347 -8.954 -2.854 1.00 0.00 C ATOM 126 C ASN A 12 11.828 -9.169 -1.422 1.00 0.00 C ATOM 127 O ASN A 12 12.992 -9.496 -1.189 1.00 0.00 O ATOM 128 CB ASN A 12 12.516 -9.117 -3.827 1.00 0.00 C ATOM 129 CG ASN A 12 12.079 -9.032 -5.276 1.00 0.00 C ATOM 130 OD1 ASN A 12 11.760 -7.954 -5.778 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.061 -10.172 -5.957 1.00 0.00 N ATOM 0 H ASN A 12 9.751 -7.650 -3.244 1.00 0.00 H new ATOM 0 HA ASN A 12 10.588 -9.703 -3.080 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.260 -8.345 -3.629 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.999 -10.078 -3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.775 -10.177 -6.936 1.00 0.00 H new ATOM 0 HD22 ASN A 12 12.333 -11.043 -5.501 1.00 0.00 H new ATOM 138 N LYS A 13 10.923 -8.986 -0.466 1.00 0.00 N ATOM 139 CA LYS A 13 11.253 -9.162 0.943 1.00 0.00 C ATOM 140 C LYS A 13 10.203 -10.019 1.644 1.00 0.00 C ATOM 141 O LYS A 13 9.029 -10.003 1.276 1.00 0.00 O ATOM 142 CB LYS A 13 11.362 -7.802 1.636 1.00 0.00 C ATOM 143 CG LYS A 13 12.524 -6.958 1.141 1.00 0.00 C ATOM 144 CD LYS A 13 13.785 -7.217 1.948 1.00 0.00 C ATOM 145 CE LYS A 13 14.707 -6.007 1.944 1.00 0.00 C ATOM 146 NZ LYS A 13 14.160 -4.889 2.762 1.00 0.00 N ATOM 0 H LYS A 13 9.955 -8.716 -0.642 1.00 0.00 H new ATOM 0 HA LYS A 13 12.214 -9.672 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.434 -7.251 1.485 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.469 -7.958 2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.712 -7.177 0.090 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.261 -5.902 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.517 -7.468 2.974 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.311 -8.078 1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 15.685 -6.295 2.330 1.00 0.00 H new ATOM 0 HE3 LYS A 13 14.856 -5.668 0.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 14.926 -4.228 3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 13.427 -4.388 2.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 13.744 -5.269 3.636 1.00 0.00 H new ATOM 160 N ALA A 14 10.635 -10.764 2.656 1.00 0.00 N ATOM 161 CA ALA A 14 9.731 -11.624 3.411 1.00 0.00 C ATOM 162 C ALA A 14 8.437 -10.894 3.754 1.00 0.00 C ATOM 163 O ALA A 14 8.444 -9.692 4.020 1.00 0.00 O ATOM 164 CB ALA A 14 10.411 -12.122 4.677 1.00 0.00 C ATOM 0 H ALA A 14 11.604 -10.790 2.972 1.00 0.00 H new ATOM 0 HA ALA A 14 9.478 -12.481 2.787 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.725 -12.763 5.231 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.303 -12.689 4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.693 -11.271 5.297 1.00 0.00 H new ATOM 170 N ILE A 15 7.330 -11.628 3.747 1.00 0.00 N ATOM 171 CA ILE A 15 6.029 -11.049 4.058 1.00 0.00 C ATOM 172 C ILE A 15 5.649 -11.301 5.513 1.00 0.00 C ATOM 173 O ILE A 15 5.867 -12.391 6.044 1.00 0.00 O ATOM 174 CB ILE A 15 4.926 -11.618 3.146 1.00 0.00 C ATOM 175 CG1 ILE A 15 5.206 -11.258 1.685 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.563 -11.096 3.573 1.00 0.00 C ATOM 177 CD1 ILE A 15 4.200 -11.839 0.716 1.00 0.00 C ATOM 0 H ILE A 15 7.308 -12.624 3.530 1.00 0.00 H new ATOM 0 HA ILE A 15 6.113 -9.976 3.887 1.00 0.00 H new ATOM 0 HB ILE A 15 4.923 -12.704 3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.213 -10.173 1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 15 6.202 -11.610 1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.794 -11.507 2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.364 -11.398 4.601 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.553 -10.008 3.506 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.461 -11.543 -0.300 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.209 -12.926 0.791 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.205 -11.467 0.958 1.00 0.00 H new ATOM 189 N THR A 16 5.077 -10.287 6.155 1.00 0.00 N ATOM 190 CA THR A 16 4.666 -10.398 7.548 1.00 0.00 C ATOM 191 C THR A 16 3.807 -11.638 7.771 1.00 0.00 C ATOM 192 O THR A 16 3.566 -12.412 6.845 1.00 0.00 O ATOM 193 CB THR A 16 3.879 -9.154 8.003 1.00 0.00 C ATOM 194 OG1 THR A 16 2.816 -8.884 7.083 1.00 0.00 O ATOM 195 CG2 THR A 16 4.793 -7.942 8.101 1.00 0.00 C ATOM 0 H THR A 16 4.888 -9.379 5.731 1.00 0.00 H new ATOM 0 HA THR A 16 5.577 -10.479 8.140 1.00 0.00 H new ATOM 0 HB THR A 16 3.462 -9.355 8.990 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.319 -8.093 7.380 1.00 0.00 H new ATOM 0 HG21 THR A 16 4.215 -7.076 8.424 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.584 -8.140 8.824 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.235 -7.740 7.125 1.00 0.00 H new ATOM 203 N SER A 17 3.348 -11.820 9.005 1.00 0.00 N ATOM 204 CA SER A 17 2.517 -12.968 9.350 1.00 0.00 C ATOM 205 C SER A 17 1.088 -12.774 8.852 1.00 0.00 C ATOM 206 O SER A 17 0.128 -13.126 9.536 1.00 0.00 O ATOM 207 CB SER A 17 2.517 -13.188 10.864 1.00 0.00 C ATOM 208 OG SER A 17 1.863 -12.124 11.533 1.00 0.00 O ATOM 0 H SER A 17 3.537 -11.188 9.782 1.00 0.00 H new ATOM 0 HA SER A 17 2.936 -13.848 8.863 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.020 -14.129 11.098 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.543 -13.272 11.223 1.00 0.00 H new ATOM 0 HG SER A 17 1.875 -12.289 12.499 1.00 0.00 H new ATOM 214 N GLY A 18 0.956 -12.211 7.655 1.00 0.00 N ATOM 215 CA GLY A 18 -0.359 -11.979 7.086 1.00 0.00 C ATOM 216 C GLY A 18 -0.298 -11.198 5.788 1.00 0.00 C ATOM 217 O GLY A 18 -0.987 -11.529 4.824 1.00 0.00 O ATOM 0 H GLY A 18 1.736 -11.912 7.069 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.849 -12.936 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.972 -11.436 7.805 1.00 0.00 H new ATOM 221 N GLY A 19 0.527 -10.156 5.764 1.00 0.00 N ATOM 222 CA GLY A 19 0.658 -9.341 4.570 1.00 0.00 C ATOM 223 C GLY A 19 -0.618 -9.303 3.751 1.00 0.00 C ATOM 224 O GLY A 19 -1.718 -9.317 4.303 1.00 0.00 O ATOM 0 H GLY A 19 1.107 -9.862 6.550 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.933 -8.326 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.469 -9.731 3.955 1.00 0.00 H new ATOM 228 N ILE A 20 -0.470 -9.254 2.432 1.00 0.00 N ATOM 229 CA ILE A 20 -1.619 -9.214 1.536 1.00 0.00 C ATOM 230 C ILE A 20 -1.293 -9.859 0.193 1.00 0.00 C ATOM 231 O ILE A 20 -0.195 -9.691 -0.339 1.00 0.00 O ATOM 232 CB ILE A 20 -2.096 -7.769 1.297 1.00 0.00 C ATOM 233 CG1 ILE A 20 -0.958 -6.921 0.725 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.618 -7.163 2.591 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.434 -5.773 -0.136 1.00 0.00 C ATOM 0 H ILE A 20 0.434 -9.241 1.960 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.417 -9.776 2.021 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.910 -7.786 0.573 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.362 -6.525 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.301 -7.560 0.134 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -2.951 -6.142 2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.455 -7.757 2.959 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.823 -7.156 3.336 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.574 -5.216 -0.507 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.005 -6.163 -0.979 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.067 -5.112 0.456 1.00 0.00 H new ATOM 247 N THR A 21 -2.255 -10.597 -0.352 1.00 0.00 N ATOM 248 CA THR A 21 -2.070 -11.266 -1.634 1.00 0.00 C ATOM 249 C THR A 21 -2.840 -10.555 -2.741 1.00 0.00 C ATOM 250 O THR A 21 -4.043 -10.324 -2.625 1.00 0.00 O ATOM 251 CB THR A 21 -2.526 -12.736 -1.570 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.891 -13.399 -0.471 1.00 0.00 O ATOM 253 CG2 THR A 21 -2.196 -13.462 -2.866 1.00 0.00 C ATOM 0 H THR A 21 -3.170 -10.747 0.074 1.00 0.00 H new ATOM 0 HA THR A 21 -1.004 -11.233 -1.858 1.00 0.00 H new ATOM 0 HB THR A 21 -3.607 -12.752 -1.428 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.188 -14.332 -0.436 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.527 -14.498 -2.797 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.705 -12.973 -3.697 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.119 -13.436 -3.034 1.00 0.00 H new ATOM 261 N TYR A 22 -2.138 -10.211 -3.815 1.00 0.00 N ATOM 262 CA TYR A 22 -2.755 -9.524 -4.944 1.00 0.00 C ATOM 263 C TYR A 22 -2.683 -10.378 -6.206 1.00 0.00 C ATOM 264 O TYR A 22 -1.604 -10.790 -6.629 1.00 0.00 O ATOM 265 CB TYR A 22 -2.070 -8.178 -5.185 1.00 0.00 C ATOM 266 CG TYR A 22 -2.547 -7.471 -6.434 1.00 0.00 C ATOM 267 CD1 TYR A 22 -3.886 -7.134 -6.595 1.00 0.00 C ATOM 268 CD2 TYR A 22 -1.661 -7.141 -7.451 1.00 0.00 C ATOM 269 CE1 TYR A 22 -4.327 -6.488 -7.734 1.00 0.00 C ATOM 270 CE2 TYR A 22 -2.093 -6.494 -8.593 1.00 0.00 C ATOM 271 CZ TYR A 22 -3.427 -6.170 -8.730 1.00 0.00 C ATOM 272 OH TYR A 22 -3.861 -5.527 -9.866 1.00 0.00 O ATOM 0 H TYR A 22 -1.141 -10.397 -3.928 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.804 -9.352 -4.703 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.243 -7.533 -4.324 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -0.994 -8.335 -5.255 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.593 -7.381 -5.817 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.616 -7.394 -7.348 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.371 -6.233 -7.844 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.390 -6.243 -9.374 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.123 -5.011 -10.252 1.00 0.00 H new ATOM 282 N GLN A 23 -3.842 -10.637 -6.803 1.00 0.00 N ATOM 283 CA GLN A 23 -3.912 -11.442 -8.018 1.00 0.00 C ATOM 284 C GLN A 23 -3.172 -12.763 -7.838 1.00 0.00 C ATOM 285 O GLN A 23 -2.459 -13.214 -8.735 1.00 0.00 O ATOM 286 CB GLN A 23 -3.323 -10.670 -9.200 1.00 0.00 C ATOM 287 CG GLN A 23 -4.300 -9.696 -9.838 1.00 0.00 C ATOM 288 CD GLN A 23 -5.665 -10.311 -10.078 1.00 0.00 C ATOM 289 OE1 GLN A 23 -5.934 -10.852 -11.150 1.00 0.00 O ATOM 290 NE2 GLN A 23 -6.534 -10.230 -9.078 1.00 0.00 N ATOM 0 H GLN A 23 -4.744 -10.302 -6.466 1.00 0.00 H new ATOM 0 HA GLN A 23 -4.961 -11.659 -8.221 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.444 -10.121 -8.863 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.985 -11.380 -9.955 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.407 -8.822 -9.196 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -3.892 -9.346 -10.786 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -6.267 -9.772 -8.206 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -7.468 -10.626 -9.181 1.00 0.00 H new ATOM 299 N ASP A 24 -3.346 -13.379 -6.675 1.00 0.00 N ATOM 300 CA ASP A 24 -2.695 -14.650 -6.377 1.00 0.00 C ATOM 301 C ASP A 24 -1.179 -14.486 -6.325 1.00 0.00 C ATOM 302 O ASP A 24 -0.436 -15.342 -6.803 1.00 0.00 O ATOM 303 CB ASP A 24 -3.071 -15.697 -7.427 1.00 0.00 C ATOM 304 CG ASP A 24 -2.814 -17.114 -6.950 1.00 0.00 C ATOM 305 OD1 ASP A 24 -3.553 -17.582 -6.058 1.00 0.00 O ATOM 306 OD2 ASP A 24 -1.874 -17.753 -7.467 1.00 0.00 O ATOM 0 H ASP A 24 -3.933 -13.019 -5.922 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.039 -14.986 -5.399 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.125 -15.588 -7.683 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.501 -15.514 -8.338 1.00 0.00 H new ATOM 311 N GLN A 25 -0.729 -13.379 -5.742 1.00 0.00 N ATOM 312 CA GLN A 25 0.698 -13.102 -5.629 1.00 0.00 C ATOM 313 C GLN A 25 1.011 -12.384 -4.320 1.00 0.00 C ATOM 314 O GLN A 25 0.225 -11.577 -3.823 1.00 0.00 O ATOM 315 CB GLN A 25 1.170 -12.258 -6.814 1.00 0.00 C ATOM 316 CG GLN A 25 0.949 -12.924 -8.162 1.00 0.00 C ATOM 317 CD GLN A 25 0.762 -11.922 -9.284 1.00 0.00 C ATOM 318 OE1 GLN A 25 0.926 -10.718 -9.090 1.00 0.00 O ATOM 319 NE2 GLN A 25 0.417 -12.416 -10.468 1.00 0.00 N ATOM 0 H GLN A 25 -1.332 -12.660 -5.341 1.00 0.00 H new ATOM 0 HA GLN A 25 1.229 -14.054 -5.636 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.646 -11.302 -6.800 1.00 0.00 H new ATOM 0 HB3 GLN A 25 2.232 -12.041 -6.695 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.801 -13.565 -8.390 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.072 -13.568 -8.105 1.00 0.00 H new ATOM 0 HE21 GLN A 25 0.292 -13.422 -10.584 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.278 -11.790 -11.261 1.00 0.00 H new ATOM 328 N PRO A 26 2.186 -12.683 -3.747 1.00 0.00 N ATOM 329 CA PRO A 26 2.631 -12.076 -2.489 1.00 0.00 C ATOM 330 C PRO A 26 2.972 -10.599 -2.646 1.00 0.00 C ATOM 331 O PRO A 26 3.897 -10.240 -3.374 1.00 0.00 O ATOM 332 CB PRO A 26 3.884 -12.879 -2.131 1.00 0.00 C ATOM 333 CG PRO A 26 4.389 -13.393 -3.435 1.00 0.00 C ATOM 334 CD PRO A 26 3.173 -13.636 -4.284 1.00 0.00 C ATOM 0 HA PRO A 26 1.855 -12.108 -1.725 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.628 -12.253 -1.637 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.650 -13.695 -1.448 1.00 0.00 H new ATOM 0 HG2 PRO A 26 5.056 -12.672 -3.907 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.959 -14.312 -3.298 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.376 -13.452 -5.339 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.824 -14.665 -4.201 1.00 0.00 H new ATOM 342 N TRP A 27 2.219 -9.746 -1.960 1.00 0.00 N ATOM 343 CA TRP A 27 2.443 -8.307 -2.024 1.00 0.00 C ATOM 344 C TRP A 27 2.416 -7.689 -0.630 1.00 0.00 C ATOM 345 O TRP A 27 1.767 -8.209 0.278 1.00 0.00 O ATOM 346 CB TRP A 27 1.386 -7.644 -2.909 1.00 0.00 C ATOM 347 CG TRP A 27 1.672 -7.773 -4.374 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.422 -8.857 -5.166 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.266 -6.783 -5.222 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.823 -8.601 -6.455 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.344 -7.335 -6.515 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.736 -5.484 -5.014 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.875 -6.632 -7.593 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.263 -4.788 -6.085 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.328 -5.362 -7.362 1.00 0.00 C ATOM 0 H TRP A 27 1.448 -10.026 -1.353 1.00 0.00 H new ATOM 0 HA TRP A 27 3.429 -8.137 -2.458 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.414 -8.088 -2.696 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.318 -6.587 -2.651 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.975 -9.780 -4.829 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.745 -9.248 -7.240 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.688 -5.032 -4.034 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.927 -7.074 -8.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.631 -3.784 -5.935 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.744 -4.791 -8.179 1.00 0.00 H new ATOM 366 N HIS A 28 3.126 -6.577 -0.466 1.00 0.00 N ATOM 367 CA HIS A 28 3.183 -5.889 0.818 1.00 0.00 C ATOM 368 C HIS A 28 2.200 -4.722 0.853 1.00 0.00 C ATOM 369 O HIS A 28 1.708 -4.281 -0.185 1.00 0.00 O ATOM 370 CB HIS A 28 4.601 -5.384 1.089 1.00 0.00 C ATOM 371 CG HIS A 28 5.581 -6.479 1.378 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.898 -6.242 1.709 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.429 -7.824 1.386 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.514 -7.394 1.907 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.644 -8.370 1.717 1.00 0.00 N ATOM 0 H HIS A 28 3.670 -6.134 -1.206 1.00 0.00 H new ATOM 0 HA HIS A 28 2.904 -6.600 1.595 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.947 -4.816 0.225 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.578 -4.696 1.934 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.330 -5.321 1.789 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.520 -8.367 1.172 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.552 -7.517 2.178 1.00 0.00 H new ATOM 383 N ALA A 29 1.919 -4.227 2.054 1.00 0.00 N ATOM 384 CA ALA A 29 0.996 -3.111 2.223 1.00 0.00 C ATOM 385 C ALA A 29 1.574 -1.827 1.638 1.00 0.00 C ATOM 386 O ALA A 29 0.839 -0.978 1.134 1.00 0.00 O ATOM 387 CB ALA A 29 0.665 -2.920 3.696 1.00 0.00 C ATOM 0 H ALA A 29 2.317 -4.581 2.924 1.00 0.00 H new ATOM 0 HA ALA A 29 0.079 -3.344 1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -0.025 -2.084 3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.202 -3.827 4.086 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.580 -2.712 4.251 1.00 0.00 H new ATOM 393 N ASP A 30 2.894 -1.692 1.708 1.00 0.00 N ATOM 394 CA ASP A 30 3.571 -0.511 1.185 1.00 0.00 C ATOM 395 C ASP A 30 3.930 -0.698 -0.286 1.00 0.00 C ATOM 396 O ASP A 30 4.036 0.271 -1.038 1.00 0.00 O ATOM 397 CB ASP A 30 4.833 -0.218 1.998 1.00 0.00 C ATOM 398 CG ASP A 30 5.685 -1.453 2.209 1.00 0.00 C ATOM 399 OD1 ASP A 30 5.351 -2.260 3.102 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.687 -1.614 1.481 1.00 0.00 O ATOM 0 H ASP A 30 3.516 -2.386 2.122 1.00 0.00 H new ATOM 0 HA ASP A 30 2.890 0.336 1.270 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.422 0.543 1.487 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.550 0.195 2.966 1.00 0.00 H new ATOM 405 N CYS A 31 4.117 -1.950 -0.689 1.00 0.00 N ATOM 406 CA CYS A 31 4.466 -2.266 -2.069 1.00 0.00 C ATOM 407 C CYS A 31 3.229 -2.240 -2.963 1.00 0.00 C ATOM 408 O CYS A 31 3.327 -2.027 -4.171 1.00 0.00 O ATOM 409 CB CYS A 31 5.136 -3.639 -2.147 1.00 0.00 C ATOM 410 SG CYS A 31 6.793 -3.701 -1.391 1.00 0.00 S ATOM 0 H CYS A 31 4.033 -2.763 -0.079 1.00 0.00 H new ATOM 0 HA CYS A 31 5.165 -1.508 -2.423 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.496 -4.372 -1.656 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.214 -3.935 -3.193 1.00 0.00 H new ATOM 415 N PHE A 32 2.065 -2.459 -2.359 1.00 0.00 N ATOM 416 CA PHE A 32 0.809 -2.462 -3.099 1.00 0.00 C ATOM 417 C PHE A 32 0.268 -1.044 -3.258 1.00 0.00 C ATOM 418 O PHE A 32 -0.942 -0.835 -3.341 1.00 0.00 O ATOM 419 CB PHE A 32 -0.225 -3.338 -2.387 1.00 0.00 C ATOM 420 CG PHE A 32 -1.441 -3.625 -3.219 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.331 -4.313 -4.417 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.696 -3.208 -2.804 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.449 -4.579 -5.185 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.817 -3.472 -3.567 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.693 -4.158 -4.760 1.00 0.00 C ATOM 0 H PHE A 32 1.966 -2.637 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 32 1.001 -2.872 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.243 -4.281 -2.104 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.533 -2.846 -1.465 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.360 -4.645 -4.754 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.799 -2.670 -1.873 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.349 -5.116 -6.117 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.789 -3.143 -3.231 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.568 -4.364 -5.359 1.00 0.00 H new ATOM 435 N VAL A 33 1.174 -0.073 -3.300 1.00 0.00 N ATOM 436 CA VAL A 33 0.790 1.325 -3.450 1.00 0.00 C ATOM 437 C VAL A 33 1.024 1.810 -4.876 1.00 0.00 C ATOM 438 O VAL A 33 1.831 1.242 -5.612 1.00 0.00 O ATOM 439 CB VAL A 33 1.570 2.229 -2.477 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.259 1.857 -1.035 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.064 2.140 -2.749 1.00 0.00 C ATOM 0 H VAL A 33 2.180 -0.229 -3.232 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.273 1.387 -3.219 1.00 0.00 H new ATOM 0 HB VAL A 33 1.256 3.260 -2.636 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.819 2.507 -0.363 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.192 1.978 -0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.543 0.820 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.600 2.785 -2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.397 1.110 -2.619 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.268 2.461 -3.771 1.00 0.00 H new ATOM 451 N CYS A 34 0.314 2.865 -5.260 1.00 0.00 N ATOM 452 CA CYS A 34 0.443 3.429 -6.599 1.00 0.00 C ATOM 453 C CYS A 34 1.904 3.731 -6.922 1.00 0.00 C ATOM 454 O CYS A 34 2.753 3.772 -6.032 1.00 0.00 O ATOM 455 CB CYS A 34 -0.392 4.704 -6.721 1.00 0.00 C ATOM 456 SG CYS A 34 0.283 6.127 -5.805 1.00 0.00 S ATOM 0 H CYS A 34 -0.357 3.347 -4.663 1.00 0.00 H new ATOM 0 HA CYS A 34 0.075 2.693 -7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.476 4.971 -7.774 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.401 4.500 -6.362 1.00 0.00 H new ATOM 461 N VAL A 35 2.188 3.943 -8.203 1.00 0.00 N ATOM 462 CA VAL A 35 3.545 4.244 -8.645 1.00 0.00 C ATOM 463 C VAL A 35 3.732 5.740 -8.868 1.00 0.00 C ATOM 464 O VAL A 35 4.434 6.160 -9.789 1.00 0.00 O ATOM 465 CB VAL A 35 3.890 3.495 -9.947 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.781 1.992 -9.743 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.986 3.955 -11.081 1.00 0.00 C ATOM 0 H VAL A 35 1.497 3.912 -8.953 1.00 0.00 H new ATOM 0 HA VAL A 35 4.217 3.911 -7.854 1.00 0.00 H new ATOM 0 HB VAL A 35 4.920 3.727 -10.217 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.028 1.480 -10.673 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.474 1.680 -8.961 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.763 1.738 -9.448 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.243 3.416 -11.993 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.946 3.754 -10.822 1.00 0.00 H new ATOM 0 HG23 VAL A 35 3.120 5.025 -11.242 1.00 0.00 H new ATOM 477 N THR A 36 3.099 6.543 -8.018 1.00 0.00 N ATOM 478 CA THR A 36 3.195 7.994 -8.121 1.00 0.00 C ATOM 479 C THR A 36 3.484 8.624 -6.764 1.00 0.00 C ATOM 480 O THR A 36 4.564 9.171 -6.539 1.00 0.00 O ATOM 481 CB THR A 36 1.900 8.603 -8.692 1.00 0.00 C ATOM 482 OG1 THR A 36 1.558 7.960 -9.925 1.00 0.00 O ATOM 483 CG2 THR A 36 2.060 10.098 -8.921 1.00 0.00 C ATOM 0 H THR A 36 2.514 6.213 -7.250 1.00 0.00 H new ATOM 0 HA THR A 36 4.020 8.209 -8.801 1.00 0.00 H new ATOM 0 HB THR A 36 1.101 8.446 -7.967 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.831 8.452 -10.360 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.133 10.506 -9.324 1.00 0.00 H new ATOM 0 HG22 THR A 36 2.291 10.588 -7.975 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.871 10.273 -9.628 1.00 0.00 H new ATOM 491 N CYS A 37 2.513 8.543 -5.860 1.00 0.00 N ATOM 492 CA CYS A 37 2.663 9.105 -4.523 1.00 0.00 C ATOM 493 C CYS A 37 2.864 8.002 -3.489 1.00 0.00 C ATOM 494 O CYS A 37 3.114 8.275 -2.315 1.00 0.00 O ATOM 495 CB CYS A 37 1.437 9.944 -4.160 1.00 0.00 C ATOM 496 SG CYS A 37 -0.049 8.962 -3.777 1.00 0.00 S ATOM 0 H CYS A 37 1.613 8.093 -6.029 1.00 0.00 H new ATOM 0 HA CYS A 37 3.546 9.745 -4.521 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.679 10.568 -3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.212 10.616 -4.988 1.00 0.00 H new ATOM 501 N SER A 38 2.751 6.754 -3.933 1.00 0.00 N ATOM 502 CA SER A 38 2.917 5.609 -3.045 1.00 0.00 C ATOM 503 C SER A 38 1.822 5.582 -1.983 1.00 0.00 C ATOM 504 O SER A 38 2.103 5.544 -0.785 1.00 0.00 O ATOM 505 CB SER A 38 4.292 5.650 -2.376 1.00 0.00 C ATOM 506 OG SER A 38 4.488 4.519 -1.545 1.00 0.00 O ATOM 0 H SER A 38 2.545 6.510 -4.902 1.00 0.00 H new ATOM 0 HA SER A 38 2.840 4.702 -3.644 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.070 5.684 -3.139 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.385 6.561 -1.784 1.00 0.00 H new ATOM 0 HG SER A 38 3.792 4.495 -0.855 1.00 0.00 H new ATOM 512 N LYS A 39 0.571 5.603 -2.431 1.00 0.00 N ATOM 513 CA LYS A 39 -0.569 5.581 -1.522 1.00 0.00 C ATOM 514 C LYS A 39 -1.095 4.160 -1.345 1.00 0.00 C ATOM 515 O LYS A 39 -1.012 3.338 -2.257 1.00 0.00 O ATOM 516 CB LYS A 39 -1.684 6.488 -2.047 1.00 0.00 C ATOM 517 CG LYS A 39 -2.959 6.422 -1.223 1.00 0.00 C ATOM 518 CD LYS A 39 -4.098 7.167 -1.899 1.00 0.00 C ATOM 519 CE LYS A 39 -5.430 6.880 -1.223 1.00 0.00 C ATOM 520 NZ LYS A 39 -6.002 5.576 -1.656 1.00 0.00 N ATOM 0 H LYS A 39 0.321 5.635 -3.419 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.236 5.950 -0.552 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.326 7.517 -2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.912 6.212 -3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.243 5.380 -1.073 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.778 6.849 -0.236 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.899 8.238 -1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.151 6.877 -2.948 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -5.295 6.876 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.134 7.680 -1.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.979 5.493 -1.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.997 5.523 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.430 4.800 -1.267 1.00 0.00 H new ATOM 534 N LYS A 40 -1.638 3.878 -0.165 1.00 0.00 N ATOM 535 CA LYS A 40 -2.180 2.558 0.132 1.00 0.00 C ATOM 536 C LYS A 40 -3.365 2.240 -0.775 1.00 0.00 C ATOM 537 O LYS A 40 -4.421 2.866 -0.676 1.00 0.00 O ATOM 538 CB LYS A 40 -2.612 2.479 1.598 1.00 0.00 C ATOM 539 CG LYS A 40 -1.465 2.202 2.555 1.00 0.00 C ATOM 540 CD LYS A 40 -1.963 1.629 3.871 1.00 0.00 C ATOM 541 CE LYS A 40 -2.081 0.114 3.810 1.00 0.00 C ATOM 542 NZ LYS A 40 -3.303 -0.318 3.077 1.00 0.00 N ATOM 0 H LYS A 40 -1.714 4.547 0.601 1.00 0.00 H new ATOM 0 HA LYS A 40 -1.397 1.822 -0.050 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.090 3.418 1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.362 1.695 1.706 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -0.766 1.504 2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.916 3.125 2.743 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.280 1.910 4.673 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -2.934 2.061 4.113 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -1.199 -0.300 3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -2.103 -0.290 4.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.583 -1.267 3.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.075 0.353 3.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.105 -0.343 2.056 1.00 0.00 H new ATOM 556 N LEU A 41 -3.184 1.263 -1.657 1.00 0.00 N ATOM 557 CA LEU A 41 -4.238 0.861 -2.581 1.00 0.00 C ATOM 558 C LEU A 41 -5.025 -0.323 -2.028 1.00 0.00 C ATOM 559 O LEU A 41 -6.171 -0.553 -2.411 1.00 0.00 O ATOM 560 CB LEU A 41 -3.641 0.500 -3.942 1.00 0.00 C ATOM 561 CG LEU A 41 -2.766 1.570 -4.596 1.00 0.00 C ATOM 562 CD1 LEU A 41 -1.916 0.962 -5.701 1.00 0.00 C ATOM 563 CD2 LEU A 41 -3.626 2.701 -5.143 1.00 0.00 C ATOM 0 H LEU A 41 -2.317 0.735 -1.751 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.920 1.702 -2.702 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.047 -0.406 -3.827 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.458 0.261 -4.623 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.100 1.981 -3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.300 1.738 -6.155 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.274 0.188 -5.282 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.565 0.524 -6.459 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -2.987 3.453 -5.605 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.317 2.305 -5.887 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.191 3.155 -4.329 1.00 0.00 H new ATOM 575 N ALA A 42 -4.401 -1.070 -1.123 1.00 0.00 N ATOM 576 CA ALA A 42 -5.043 -2.228 -0.513 1.00 0.00 C ATOM 577 C ALA A 42 -6.403 -1.857 0.069 1.00 0.00 C ATOM 578 O ALA A 42 -6.515 -0.929 0.869 1.00 0.00 O ATOM 579 CB ALA A 42 -4.149 -2.821 0.565 1.00 0.00 C ATOM 0 H ALA A 42 -3.451 -0.894 -0.796 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.201 -2.976 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -4.641 -3.685 1.012 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.202 -3.131 0.123 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -3.961 -2.072 1.335 1.00 0.00 H new ATOM 585 N GLY A 43 -7.436 -2.589 -0.338 1.00 0.00 N ATOM 586 CA GLY A 43 -8.775 -2.321 0.153 1.00 0.00 C ATOM 587 C GLY A 43 -9.204 -0.888 -0.086 1.00 0.00 C ATOM 588 O GLY A 43 -9.936 -0.310 0.717 1.00 0.00 O ATOM 0 H GLY A 43 -7.369 -3.363 -0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.479 -2.994 -0.336 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -8.817 -2.536 1.221 1.00 0.00 H new ATOM 592 N GLN A 44 -8.746 -0.311 -1.193 1.00 0.00 N ATOM 593 CA GLN A 44 -9.086 1.065 -1.534 1.00 0.00 C ATOM 594 C GLN A 44 -9.555 1.167 -2.982 1.00 0.00 C ATOM 595 O GLN A 44 -9.362 0.244 -3.774 1.00 0.00 O ATOM 596 CB GLN A 44 -7.882 1.980 -1.310 1.00 0.00 C ATOM 597 CG GLN A 44 -7.674 2.366 0.146 1.00 0.00 C ATOM 598 CD GLN A 44 -8.824 3.181 0.704 1.00 0.00 C ATOM 599 OE1 GLN A 44 -9.516 3.885 -0.033 1.00 0.00 O ATOM 600 NE2 GLN A 44 -9.034 3.091 2.012 1.00 0.00 N ATOM 0 H GLN A 44 -8.139 -0.775 -1.868 1.00 0.00 H new ATOM 0 HA GLN A 44 -9.901 1.383 -0.884 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -6.984 1.482 -1.677 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.009 2.886 -1.903 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.551 1.463 0.743 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.750 2.938 0.238 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.436 2.495 2.585 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.793 3.617 2.444 1.00 0.00 H new ATOM 609 N ARG A 45 -10.172 2.295 -3.321 1.00 0.00 N ATOM 610 CA ARG A 45 -10.669 2.517 -4.673 1.00 0.00 C ATOM 611 C ARG A 45 -9.538 2.937 -5.606 1.00 0.00 C ATOM 612 O ARG A 45 -9.233 4.123 -5.735 1.00 0.00 O ATOM 613 CB ARG A 45 -11.764 3.585 -4.667 1.00 0.00 C ATOM 614 CG ARG A 45 -11.325 4.904 -4.052 1.00 0.00 C ATOM 615 CD ARG A 45 -12.511 5.817 -3.785 1.00 0.00 C ATOM 616 NE ARG A 45 -13.186 5.485 -2.532 1.00 0.00 N ATOM 617 CZ ARG A 45 -14.245 6.141 -2.072 1.00 0.00 C ATOM 618 NH1 ARG A 45 -14.749 7.157 -2.758 1.00 0.00 N ATOM 619 NH2 ARG A 45 -14.804 5.779 -0.924 1.00 0.00 N ATOM 0 H ARG A 45 -10.339 3.069 -2.678 1.00 0.00 H new ATOM 0 HA ARG A 45 -11.088 1.579 -5.038 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -12.092 3.763 -5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -12.626 3.207 -4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -10.795 4.713 -3.119 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.624 5.403 -4.721 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -12.171 6.852 -3.751 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.220 5.741 -4.610 1.00 0.00 H new ATOM 0 HE ARG A 45 -12.824 4.707 -1.981 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -14.323 7.437 -3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -15.563 7.659 -2.402 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -14.420 4.996 -0.394 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -15.617 6.283 -0.571 1.00 0.00 H new ATOM 633 N PHE A 46 -8.918 1.957 -6.256 1.00 0.00 N ATOM 634 CA PHE A 46 -7.819 2.225 -7.176 1.00 0.00 C ATOM 635 C PHE A 46 -8.162 1.750 -8.585 1.00 0.00 C ATOM 636 O PHE A 46 -9.061 0.930 -8.775 1.00 0.00 O ATOM 637 CB PHE A 46 -6.541 1.538 -6.691 1.00 0.00 C ATOM 638 CG PHE A 46 -6.478 0.078 -7.035 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.278 -0.839 -6.372 1.00 0.00 C ATOM 640 CD2 PHE A 46 -5.618 -0.379 -8.021 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.222 -2.184 -6.687 1.00 0.00 C ATOM 642 CE2 PHE A 46 -5.558 -1.722 -8.340 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.360 -2.626 -7.671 1.00 0.00 C ATOM 0 H PHE A 46 -9.158 0.970 -6.162 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.656 3.302 -7.204 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.679 2.043 -7.126 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.465 1.652 -5.610 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.953 -0.499 -5.600 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -4.987 0.323 -8.546 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.852 -2.888 -6.164 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.885 -2.065 -9.112 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.313 -3.677 -7.917 1.00 0.00 H new ATOM 653 N THR A 47 -7.439 2.272 -9.571 1.00 0.00 N ATOM 654 CA THR A 47 -7.667 1.904 -10.963 1.00 0.00 C ATOM 655 C THR A 47 -6.438 1.229 -11.561 1.00 0.00 C ATOM 656 O THR A 47 -5.341 1.786 -11.541 1.00 0.00 O ATOM 657 CB THR A 47 -8.030 3.133 -11.817 1.00 0.00 C ATOM 658 OG1 THR A 47 -9.164 3.803 -11.254 1.00 0.00 O ATOM 659 CG2 THR A 47 -8.337 2.725 -13.250 1.00 0.00 C ATOM 0 H THR A 47 -6.691 2.951 -9.431 1.00 0.00 H new ATOM 0 HA THR A 47 -8.503 1.205 -10.972 1.00 0.00 H new ATOM 0 HB THR A 47 -7.175 3.809 -11.823 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.388 4.584 -11.802 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.591 3.610 -13.834 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.463 2.241 -13.686 1.00 0.00 H new ATOM 0 HG23 THR A 47 -9.178 2.031 -13.259 1.00 0.00 H new ATOM 667 N ALA A 48 -6.629 0.027 -12.094 1.00 0.00 N ATOM 668 CA ALA A 48 -5.536 -0.723 -12.701 1.00 0.00 C ATOM 669 C ALA A 48 -5.431 -0.429 -14.194 1.00 0.00 C ATOM 670 O ALA A 48 -6.276 -0.854 -14.982 1.00 0.00 O ATOM 671 CB ALA A 48 -5.725 -2.214 -12.467 1.00 0.00 C ATOM 0 H ALA A 48 -7.531 -0.449 -12.118 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.606 -0.407 -12.229 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.902 -2.762 -12.926 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.742 -2.415 -11.396 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.667 -2.536 -12.912 1.00 0.00 H new ATOM 677 N VAL A 49 -4.389 0.302 -14.577 1.00 0.00 N ATOM 678 CA VAL A 49 -4.174 0.653 -15.975 1.00 0.00 C ATOM 679 C VAL A 49 -3.168 -0.288 -16.629 1.00 0.00 C ATOM 680 O VAL A 49 -2.132 -0.607 -16.046 1.00 0.00 O ATOM 681 CB VAL A 49 -3.673 2.102 -16.120 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.474 2.455 -17.586 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.642 3.069 -15.457 1.00 0.00 C ATOM 0 H VAL A 49 -3.680 0.663 -13.938 1.00 0.00 H new ATOM 0 HA VAL A 49 -5.137 0.558 -16.477 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.710 2.187 -15.617 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.120 3.483 -17.668 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.738 1.781 -18.026 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.421 2.354 -18.116 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -4.272 4.088 -15.569 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.621 2.984 -15.929 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.728 2.829 -14.397 1.00 0.00 H new ATOM 693 N GLU A 50 -3.481 -0.729 -17.844 1.00 0.00 N ATOM 694 CA GLU A 50 -2.604 -1.635 -18.576 1.00 0.00 C ATOM 695 C GLU A 50 -1.138 -1.325 -18.287 1.00 0.00 C ATOM 696 O GLU A 50 -0.293 -2.221 -18.283 1.00 0.00 O ATOM 697 CB GLU A 50 -2.871 -1.533 -20.080 1.00 0.00 C ATOM 698 CG GLU A 50 -2.555 -0.166 -20.663 1.00 0.00 C ATOM 699 CD GLU A 50 -2.256 -0.221 -22.149 1.00 0.00 C ATOM 700 OE1 GLU A 50 -1.625 -1.203 -22.592 1.00 0.00 O ATOM 701 OE2 GLU A 50 -2.655 0.719 -22.868 1.00 0.00 O ATOM 0 H GLU A 50 -4.334 -0.474 -18.341 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.815 -2.652 -18.244 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -2.277 -2.286 -20.598 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.918 -1.767 -20.271 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.398 0.502 -20.490 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -1.699 0.259 -20.139 1.00 0.00 H new ATOM 708 N ASP A 51 -0.845 -0.053 -18.045 1.00 0.00 N ATOM 709 CA ASP A 51 0.518 0.376 -17.754 1.00 0.00 C ATOM 710 C ASP A 51 0.881 0.084 -16.301 1.00 0.00 C ATOM 711 O ASP A 51 1.649 -0.834 -16.017 1.00 0.00 O ATOM 712 CB ASP A 51 0.678 1.869 -18.043 1.00 0.00 C ATOM 713 CG ASP A 51 0.846 2.159 -19.521 1.00 0.00 C ATOM 714 OD1 ASP A 51 -0.179 2.242 -20.230 1.00 0.00 O ATOM 715 OD2 ASP A 51 2.003 2.302 -19.970 1.00 0.00 O ATOM 0 H ASP A 51 -1.533 0.700 -18.044 1.00 0.00 H new ATOM 0 HA ASP A 51 1.195 -0.185 -18.398 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.194 2.404 -17.668 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.543 2.250 -17.501 1.00 0.00 H new ATOM 720 N GLN A 52 0.324 0.873 -15.388 1.00 0.00 N ATOM 721 CA GLN A 52 0.591 0.700 -13.965 1.00 0.00 C ATOM 722 C GLN A 52 -0.649 1.016 -13.136 1.00 0.00 C ATOM 723 O GLN A 52 -1.722 1.278 -13.681 1.00 0.00 O ATOM 724 CB GLN A 52 1.752 1.596 -13.529 1.00 0.00 C ATOM 725 CG GLN A 52 3.035 1.350 -14.307 1.00 0.00 C ATOM 726 CD GLN A 52 3.880 0.246 -13.705 1.00 0.00 C ATOM 727 OE1 GLN A 52 3.940 -0.865 -14.234 1.00 0.00 O ATOM 728 NE2 GLN A 52 4.541 0.545 -12.593 1.00 0.00 N ATOM 0 H GLN A 52 -0.314 1.638 -15.608 1.00 0.00 H new ATOM 0 HA GLN A 52 0.863 -0.342 -13.797 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.459 2.639 -13.647 1.00 0.00 H new ATOM 0 HB3 GLN A 52 1.944 1.437 -12.468 1.00 0.00 H new ATOM 0 HG2 GLN A 52 2.787 1.092 -15.337 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.617 2.271 -14.340 1.00 0.00 H new ATOM 0 HE21 GLN A 52 4.463 1.478 -12.189 1.00 0.00 H new ATOM 0 HE22 GLN A 52 5.127 -0.158 -12.143 1.00 0.00 H new ATOM 737 N TYR A 53 -0.496 0.988 -11.817 1.00 0.00 N ATOM 738 CA TYR A 53 -1.604 1.269 -10.912 1.00 0.00 C ATOM 739 C TYR A 53 -1.526 2.697 -10.381 1.00 0.00 C ATOM 740 O TYR A 53 -0.453 3.176 -10.012 1.00 0.00 O ATOM 741 CB TYR A 53 -1.603 0.279 -9.747 1.00 0.00 C ATOM 742 CG TYR A 53 -1.351 -1.151 -10.168 1.00 0.00 C ATOM 743 CD1 TYR A 53 -2.005 -1.699 -11.265 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.459 -1.956 -9.469 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.779 -3.005 -11.653 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.226 -3.263 -9.851 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.888 -3.783 -10.943 1.00 0.00 C ATOM 748 OH TYR A 53 -0.659 -5.085 -11.326 1.00 0.00 O ATOM 0 H TYR A 53 0.385 0.773 -11.350 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.533 1.159 -11.472 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.840 0.577 -9.028 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.563 0.334 -9.234 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.702 -1.093 -11.824 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.061 -1.553 -8.613 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.297 -3.415 -12.507 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.471 -3.874 -9.297 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.004 -5.493 -10.722 1.00 0.00 H new ATOM 758 N TYR A 54 -2.670 3.371 -10.344 1.00 0.00 N ATOM 759 CA TYR A 54 -2.732 4.745 -9.860 1.00 0.00 C ATOM 760 C TYR A 54 -3.907 4.934 -8.906 1.00 0.00 C ATOM 761 O TYR A 54 -5.058 4.678 -9.261 1.00 0.00 O ATOM 762 CB TYR A 54 -2.853 5.717 -11.035 1.00 0.00 C ATOM 763 CG TYR A 54 -1.656 5.704 -11.958 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.522 4.731 -12.940 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.657 6.664 -11.847 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.429 4.714 -13.785 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.438 6.656 -12.688 1.00 0.00 C ATOM 768 CZ TYR A 54 0.548 5.679 -13.656 1.00 0.00 C ATOM 769 OH TYR A 54 1.638 5.667 -14.495 1.00 0.00 O ATOM 0 H TYR A 54 -3.567 2.988 -10.643 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.810 4.954 -9.318 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.746 5.470 -11.609 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -2.991 6.726 -10.648 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.286 3.974 -13.045 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -0.739 7.430 -11.090 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.340 3.949 -14.542 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.204 7.410 -12.589 1.00 0.00 H new ATOM 0 HH TYR A 54 2.231 6.415 -14.272 1.00 0.00 H new ATOM 779 N CYS A 55 -3.609 5.385 -7.692 1.00 0.00 N ATOM 780 CA CYS A 55 -4.638 5.609 -6.684 1.00 0.00 C ATOM 781 C CYS A 55 -5.596 6.713 -7.122 1.00 0.00 C ATOM 782 O CYS A 55 -5.181 7.716 -7.703 1.00 0.00 O ATOM 783 CB CYS A 55 -3.998 5.975 -5.344 1.00 0.00 C ATOM 784 SG CYS A 55 -3.367 7.682 -5.263 1.00 0.00 S ATOM 0 H CYS A 55 -2.662 5.603 -7.382 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.205 4.685 -6.567 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.733 5.833 -4.552 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.177 5.286 -5.145 1.00 0.00 H new ATOM 789 N VAL A 56 -6.880 6.522 -6.837 1.00 0.00 N ATOM 790 CA VAL A 56 -7.898 7.502 -7.200 1.00 0.00 C ATOM 791 C VAL A 56 -7.333 8.918 -7.166 1.00 0.00 C ATOM 792 O VAL A 56 -7.445 9.665 -8.138 1.00 0.00 O ATOM 793 CB VAL A 56 -9.114 7.423 -6.257 1.00 0.00 C ATOM 794 CG1 VAL A 56 -8.690 7.669 -4.817 1.00 0.00 C ATOM 795 CG2 VAL A 56 -10.183 8.417 -6.684 1.00 0.00 C ATOM 0 H VAL A 56 -7.240 5.698 -6.356 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.219 7.266 -8.215 1.00 0.00 H new ATOM 0 HB VAL A 56 -9.536 6.420 -6.319 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -9.562 7.609 -4.166 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.962 6.915 -4.518 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -8.242 8.659 -4.734 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -11.035 8.348 -6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.774 9.427 -6.651 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.507 8.189 -7.700 1.00 0.00 H new ATOM 805 N ASP A 57 -6.727 9.281 -6.041 1.00 0.00 N ATOM 806 CA ASP A 57 -6.143 10.607 -5.881 1.00 0.00 C ATOM 807 C ASP A 57 -5.311 10.986 -7.102 1.00 0.00 C ATOM 808 O ASP A 57 -5.564 12.004 -7.747 1.00 0.00 O ATOM 809 CB ASP A 57 -5.276 10.657 -4.622 1.00 0.00 C ATOM 810 CG ASP A 57 -5.103 12.068 -4.094 1.00 0.00 C ATOM 811 OD1 ASP A 57 -4.152 12.752 -4.527 1.00 0.00 O ATOM 812 OD2 ASP A 57 -5.919 12.488 -3.248 1.00 0.00 O ATOM 0 H ASP A 57 -6.627 8.675 -5.226 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.957 11.325 -5.781 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.727 10.036 -3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.297 10.232 -4.842 1.00 0.00 H new ATOM 817 N CYS A 58 -4.318 10.161 -7.414 1.00 0.00 N ATOM 818 CA CYS A 58 -3.447 10.409 -8.557 1.00 0.00 C ATOM 819 C CYS A 58 -4.233 10.345 -9.863 1.00 0.00 C ATOM 820 O CYS A 58 -4.178 11.266 -10.679 1.00 0.00 O ATOM 821 CB CYS A 58 -2.305 9.391 -8.585 1.00 0.00 C ATOM 822 SG CYS A 58 -1.085 9.605 -7.250 1.00 0.00 S ATOM 0 H CYS A 58 -4.096 9.314 -6.891 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.029 11.410 -8.454 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.726 8.387 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.793 9.461 -9.545 1.00 0.00 H new ATOM 827 N TYR A 59 -4.963 9.253 -10.055 1.00 0.00 N ATOM 828 CA TYR A 59 -5.759 9.067 -11.263 1.00 0.00 C ATOM 829 C TYR A 59 -6.346 10.393 -11.737 1.00 0.00 C ATOM 830 O TYR A 59 -6.260 10.738 -12.916 1.00 0.00 O ATOM 831 CB TYR A 59 -6.882 8.060 -11.009 1.00 0.00 C ATOM 832 CG TYR A 59 -7.574 7.594 -12.270 1.00 0.00 C ATOM 833 CD1 TYR A 59 -7.110 6.488 -12.971 1.00 0.00 C ATOM 834 CD2 TYR A 59 -8.690 8.260 -12.761 1.00 0.00 C ATOM 835 CE1 TYR A 59 -7.738 6.058 -14.125 1.00 0.00 C ATOM 836 CE2 TYR A 59 -9.325 7.837 -13.912 1.00 0.00 C ATOM 837 CZ TYR A 59 -8.845 6.736 -14.591 1.00 0.00 C ATOM 838 OH TYR A 59 -9.474 6.312 -15.739 1.00 0.00 O ATOM 0 H TYR A 59 -5.021 8.482 -9.390 1.00 0.00 H new ATOM 0 HA TYR A 59 -5.104 8.680 -12.044 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.472 7.195 -10.489 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.620 8.511 -10.345 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -6.244 5.955 -12.608 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -9.067 9.123 -12.233 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -7.364 5.197 -14.658 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -10.193 8.365 -14.279 1.00 0.00 H new ATOM 0 HH TYR A 59 -10.237 6.897 -15.929 1.00 0.00 H new ATOM 848 N LYS A 60 -6.944 11.133 -10.810 1.00 0.00 N ATOM 849 CA LYS A 60 -7.545 12.423 -11.130 1.00 0.00 C ATOM 850 C LYS A 60 -6.480 13.428 -11.557 1.00 0.00 C ATOM 851 O LYS A 60 -6.676 14.188 -12.504 1.00 0.00 O ATOM 852 CB LYS A 60 -8.316 12.963 -9.923 1.00 0.00 C ATOM 853 CG LYS A 60 -9.726 12.411 -9.806 1.00 0.00 C ATOM 854 CD LYS A 60 -9.720 10.938 -9.434 1.00 0.00 C ATOM 855 CE LYS A 60 -11.113 10.333 -9.528 1.00 0.00 C ATOM 856 NZ LYS A 60 -11.065 8.875 -9.825 1.00 0.00 N ATOM 0 H LYS A 60 -7.026 10.862 -9.830 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.237 12.278 -11.960 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.765 12.724 -9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.365 14.050 -9.990 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -10.277 12.975 -9.053 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.250 12.546 -10.752 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.042 10.398 -10.095 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.338 10.819 -8.420 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.644 10.495 -8.590 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.679 10.844 -10.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.780 8.381 -9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.260 8.720 -10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.121 8.505 -9.594 1.00 0.00 H new ATOM 870 N ASN A 61 -5.353 13.425 -10.853 1.00 0.00 N ATOM 871 CA ASN A 61 -4.257 14.336 -11.161 1.00 0.00 C ATOM 872 C ASN A 61 -3.692 14.059 -12.551 1.00 0.00 C ATOM 873 O ASN A 61 -3.393 14.983 -13.308 1.00 0.00 O ATOM 874 CB ASN A 61 -3.149 14.208 -10.114 1.00 0.00 C ATOM 875 CG ASN A 61 -3.557 14.775 -8.768 1.00 0.00 C ATOM 876 OD1 ASN A 61 -4.742 14.836 -8.441 1.00 0.00 O ATOM 877 ND2 ASN A 61 -2.574 15.196 -7.981 1.00 0.00 N ATOM 0 H ASN A 61 -5.175 12.802 -10.065 1.00 0.00 H new ATOM 0 HA ASN A 61 -4.649 15.353 -11.143 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.883 13.157 -9.997 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -2.257 14.725 -10.468 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.787 15.589 -7.064 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.605 15.126 -8.293 1.00 0.00 H new ATOM 884 N PHE A 62 -3.551 12.779 -12.882 1.00 0.00 N ATOM 885 CA PHE A 62 -3.022 12.379 -14.180 1.00 0.00 C ATOM 886 C PHE A 62 -4.046 12.629 -15.285 1.00 0.00 C ATOM 887 O PHE A 62 -3.754 13.297 -16.277 1.00 0.00 O ATOM 888 CB PHE A 62 -2.628 10.901 -14.161 1.00 0.00 C ATOM 889 CG PHE A 62 -2.097 10.404 -15.475 1.00 0.00 C ATOM 890 CD1 PHE A 62 -0.745 10.482 -15.765 1.00 0.00 C ATOM 891 CD2 PHE A 62 -2.951 9.860 -16.421 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.253 10.026 -16.973 1.00 0.00 C ATOM 893 CE2 PHE A 62 -2.465 9.402 -17.631 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.114 9.486 -17.908 1.00 0.00 C ATOM 0 H PHE A 62 -3.796 12.002 -12.269 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.137 12.981 -14.385 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.873 10.745 -13.391 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.497 10.305 -13.881 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.067 10.904 -15.038 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.008 9.793 -16.210 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.804 10.092 -17.186 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.141 8.979 -18.359 1.00 0.00 H new ATOM 0 HZ PHE A 62 -0.732 9.130 -18.854 1.00 0.00 H new ATOM 904 N VAL A 63 -5.246 12.087 -15.105 1.00 0.00 N ATOM 905 CA VAL A 63 -6.313 12.251 -16.084 1.00 0.00 C ATOM 906 C VAL A 63 -6.626 13.726 -16.315 1.00 0.00 C ATOM 907 O VAL A 63 -6.838 14.156 -17.448 1.00 0.00 O ATOM 908 CB VAL A 63 -7.599 11.529 -15.640 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.350 10.035 -15.499 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.116 12.116 -14.336 1.00 0.00 C ATOM 0 H VAL A 63 -5.503 11.530 -14.290 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.959 11.807 -17.014 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.361 11.676 -16.406 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.269 9.541 -15.185 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.029 9.628 -16.458 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.573 9.864 -14.754 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.025 11.594 -14.037 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.359 12.001 -13.560 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.335 13.175 -14.475 1.00 0.00 H new ATOM 920 N SER A 64 -6.652 14.496 -15.232 1.00 0.00 N ATOM 921 CA SER A 64 -6.942 15.922 -15.315 1.00 0.00 C ATOM 922 C SER A 64 -5.952 16.625 -16.239 1.00 0.00 C ATOM 923 O SER A 64 -4.777 16.776 -15.908 1.00 0.00 O ATOM 924 CB SER A 64 -6.896 16.556 -13.923 1.00 0.00 C ATOM 925 OG SER A 64 -5.594 16.478 -13.370 1.00 0.00 O ATOM 0 H SER A 64 -6.476 14.156 -14.287 1.00 0.00 H new ATOM 0 HA SER A 64 -7.944 16.040 -15.727 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.206 17.599 -13.985 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.604 16.051 -13.266 1.00 0.00 H new ATOM 0 HG SER A 64 -4.930 16.525 -14.089 1.00 0.00 H new ATOM 931 N GLY A 65 -6.437 17.053 -17.400 1.00 0.00 N ATOM 932 CA GLY A 65 -5.583 17.734 -18.355 1.00 0.00 C ATOM 933 C GLY A 65 -5.793 17.245 -19.774 1.00 0.00 C ATOM 934 O GLY A 65 -6.261 16.130 -20.006 1.00 0.00 O ATOM 0 H GLY A 65 -7.406 16.940 -17.696 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -5.777 18.806 -18.311 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.540 17.587 -18.074 1.00 0.00 H new ATOM 938 N PRO A 66 -5.444 18.091 -20.754 1.00 0.00 N ATOM 939 CA PRO A 66 -5.589 17.760 -22.175 1.00 0.00 C ATOM 940 C PRO A 66 -4.608 16.683 -22.623 1.00 0.00 C ATOM 941 O PRO A 66 -3.396 16.901 -22.638 1.00 0.00 O ATOM 942 CB PRO A 66 -5.288 19.085 -22.880 1.00 0.00 C ATOM 943 CG PRO A 66 -4.421 19.833 -21.927 1.00 0.00 C ATOM 944 CD PRO A 66 -4.880 19.436 -20.551 1.00 0.00 C ATOM 0 HA PRO A 66 -6.576 17.356 -22.401 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -4.781 18.921 -23.831 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -6.204 19.635 -23.097 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -3.371 19.582 -22.076 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -4.516 20.909 -22.075 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.054 19.422 -19.840 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.625 20.129 -20.160 1.00 0.00 H new ATOM 952 N SER A 67 -5.138 15.520 -22.987 1.00 0.00 N ATOM 953 CA SER A 67 -4.308 14.407 -23.432 1.00 0.00 C ATOM 954 C SER A 67 -4.398 14.233 -24.945 1.00 0.00 C ATOM 955 O SER A 67 -5.432 14.512 -25.553 1.00 0.00 O ATOM 956 CB SER A 67 -4.733 13.114 -22.733 1.00 0.00 C ATOM 957 OG SER A 67 -4.678 13.255 -21.324 1.00 0.00 O ATOM 0 H SER A 67 -6.139 15.324 -22.982 1.00 0.00 H new ATOM 0 HA SER A 67 -3.274 14.630 -23.170 1.00 0.00 H new ATOM 0 HB2 SER A 67 -5.746 12.849 -23.036 1.00 0.00 H new ATOM 0 HB3 SER A 67 -4.083 12.297 -23.046 1.00 0.00 H new ATOM 0 HG SER A 67 -4.956 12.416 -20.900 1.00 0.00 H new ATOM 963 N SER A 68 -3.307 13.770 -25.547 1.00 0.00 N ATOM 964 CA SER A 68 -3.260 13.562 -26.990 1.00 0.00 C ATOM 965 C SER A 68 -3.156 12.076 -27.321 1.00 0.00 C ATOM 966 O SER A 68 -2.398 11.677 -28.205 1.00 0.00 O ATOM 967 CB SER A 68 -2.076 14.316 -27.597 1.00 0.00 C ATOM 968 OG SER A 68 -0.850 13.875 -27.038 1.00 0.00 O ATOM 0 H SER A 68 -2.444 13.532 -25.058 1.00 0.00 H new ATOM 0 HA SER A 68 -4.185 13.948 -27.419 1.00 0.00 H new ATOM 0 HB2 SER A 68 -2.061 14.168 -28.677 1.00 0.00 H new ATOM 0 HB3 SER A 68 -2.194 15.386 -27.424 1.00 0.00 H new ATOM 0 HG SER A 68 -0.108 14.371 -27.444 1.00 0.00 H new ATOM 974 N GLY A 69 -3.924 11.261 -26.605 1.00 0.00 N ATOM 975 CA GLY A 69 -3.903 9.828 -26.837 1.00 0.00 C ATOM 976 C GLY A 69 -4.309 9.464 -28.251 1.00 0.00 C ATOM 977 O GLY A 69 -5.437 9.016 -28.454 1.00 0.00 O ATOM 0 H GLY A 69 -4.560 11.567 -25.869 1.00 0.00 H new ATOM 0 HA2 GLY A 69 -2.901 9.446 -26.640 1.00 0.00 H new ATOM 0 HA3 GLY A 69 -4.575 9.339 -26.132 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.454 -5.709 -0.481 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.099 7.968 -5.602 1.00 0.00 ZN