USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 21 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0289) USER MOD Single : A 25 THR OG1 : rot 62:sc= 0.334 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.343 USER MOD Single : A 48 ASN : amide:sc= -12.7! C(o=-13!,f=-13!) USER MOD Single : A 49 ASN :FLIP amide:sc= -0.949 F(o=-1.5,f=-0.95) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 159:sc= -0.0162 (180deg=-0.221) USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 57 SER OG : rot 89:sc= 0.377 USER MOD Single : A 58 THR OG1 : rot 26:sc= 0.677 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.184 K(o=-0.18,f=-0.76) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 21 0.380 19.585 -5.695 1.00 0.00 N ATOM 2 CA LYS A 21 -0.285 18.244 -5.672 1.00 0.00 C ATOM 3 C LYS A 21 -0.514 17.860 -7.122 1.00 0.00 C ATOM 4 O LYS A 21 -0.490 16.716 -7.509 1.00 0.00 O ATOM 5 CB LYS A 21 -1.634 18.317 -4.905 1.00 0.00 C ATOM 6 CG LYS A 21 -1.508 17.682 -3.493 1.00 0.00 C ATOM 7 CD LYS A 21 -1.903 16.193 -3.535 1.00 0.00 C ATOM 8 CE LYS A 21 -3.424 16.045 -3.407 1.00 0.00 C ATOM 9 NZ LYS A 21 -3.817 16.187 -1.977 1.00 0.00 N ATOM 0 HA LYS A 21 0.331 17.505 -5.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.948 19.357 -4.813 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.407 17.799 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.484 17.783 -3.132 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.148 18.215 -2.790 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.564 15.746 -4.469 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.409 15.655 -2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -3.926 16.801 -4.010 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.739 15.073 -3.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.775 16.588 -1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.804 15.253 -1.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.147 16.819 -1.494 1.00 0.00 H new ATOM 23 N LEU A 22 -0.714 18.855 -7.901 1.00 0.00 N ATOM 24 CA LEU A 22 -0.949 18.711 -9.354 1.00 0.00 C ATOM 25 C LEU A 22 0.021 17.703 -10.001 1.00 0.00 C ATOM 26 O LEU A 22 -0.396 16.696 -10.534 1.00 0.00 O ATOM 27 CB LEU A 22 -0.700 20.108 -9.912 1.00 0.00 C ATOM 28 CG LEU A 22 -0.445 20.096 -11.422 1.00 0.00 C ATOM 29 CD1 LEU A 22 -1.589 19.377 -12.142 1.00 0.00 C ATOM 30 CD2 LEU A 22 -0.363 21.540 -11.924 1.00 0.00 C ATOM 0 H LEU A 22 -0.726 19.822 -7.578 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.950 18.333 -9.561 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.561 20.741 -9.697 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.157 20.552 -9.405 1.00 0.00 H new ATOM 0 HG LEU A 22 0.489 19.573 -11.626 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.398 19.374 -13.215 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.657 18.350 -11.782 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.527 19.894 -11.942 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.181 21.542 -12.999 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.302 22.052 -11.714 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.453 22.056 -11.417 1.00 0.00 H new ATOM 42 N LEU A 23 1.301 17.972 -9.982 1.00 0.00 N ATOM 43 CA LEU A 23 2.266 17.035 -10.622 1.00 0.00 C ATOM 44 C LEU A 23 2.607 15.976 -9.614 1.00 0.00 C ATOM 45 O LEU A 23 2.745 14.807 -9.917 1.00 0.00 O ATOM 46 CB LEU A 23 3.521 17.810 -11.037 1.00 0.00 C ATOM 47 CG LEU A 23 4.503 16.896 -11.822 1.00 0.00 C ATOM 48 CD1 LEU A 23 5.165 17.686 -12.957 1.00 0.00 C ATOM 49 CD2 LEU A 23 5.605 16.369 -10.888 1.00 0.00 C ATOM 0 H LEU A 23 1.717 18.798 -9.552 1.00 0.00 H new ATOM 0 HA LEU A 23 1.839 16.574 -11.513 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.239 18.663 -11.655 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.017 18.208 -10.152 1.00 0.00 H new ATOM 0 HG LEU A 23 3.935 16.060 -12.231 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.851 17.036 -13.501 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.399 18.056 -13.638 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.717 18.529 -12.540 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.285 15.730 -11.452 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.159 17.209 -10.469 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.153 15.794 -10.080 1.00 0.00 H new ATOM 61 N ILE A 24 2.711 16.389 -8.403 1.00 0.00 N ATOM 62 CA ILE A 24 3.008 15.449 -7.311 1.00 0.00 C ATOM 63 C ILE A 24 1.922 14.371 -7.349 1.00 0.00 C ATOM 64 O ILE A 24 2.076 13.288 -6.820 1.00 0.00 O ATOM 65 CB ILE A 24 2.990 16.226 -5.970 1.00 0.00 C ATOM 66 CG1 ILE A 24 3.056 17.751 -6.258 1.00 0.00 C ATOM 67 CG2 ILE A 24 4.185 15.806 -5.099 1.00 0.00 C ATOM 68 CD1 ILE A 24 3.408 18.521 -4.980 1.00 0.00 C ATOM 0 H ILE A 24 2.601 17.361 -8.114 1.00 0.00 H new ATOM 0 HA ILE A 24 3.989 14.986 -7.415 1.00 0.00 H new ATOM 0 HB ILE A 24 2.069 15.996 -5.434 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.802 17.950 -7.027 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.098 18.096 -6.646 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.162 16.358 -4.159 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.127 14.737 -4.893 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.114 16.024 -5.626 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.450 19.588 -5.198 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.647 18.336 -4.222 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.377 18.188 -4.610 1.00 0.00 H new ATOM 80 N THR A 25 0.823 14.673 -8.001 1.00 0.00 N ATOM 81 CA THR A 25 -0.290 13.682 -8.116 1.00 0.00 C ATOM 82 C THR A 25 -0.212 12.998 -9.484 1.00 0.00 C ATOM 83 O THR A 25 -0.407 11.805 -9.598 1.00 0.00 O ATOM 84 CB THR A 25 -1.637 14.398 -7.981 1.00 0.00 C ATOM 85 OG1 THR A 25 -1.758 14.934 -6.671 1.00 0.00 O ATOM 86 CG2 THR A 25 -2.774 13.403 -8.227 1.00 0.00 C ATOM 0 H THR A 25 0.651 15.568 -8.460 1.00 0.00 H new ATOM 0 HA THR A 25 -0.199 12.938 -7.324 1.00 0.00 H new ATOM 0 HB THR A 25 -1.693 15.203 -8.713 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.045 15.588 -6.518 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.732 13.914 -8.131 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.684 12.988 -9.231 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.717 12.597 -7.495 1.00 0.00 H new ATOM 94 N ILE A 26 0.079 13.736 -10.527 1.00 0.00 N ATOM 95 CA ILE A 26 0.170 13.100 -11.875 1.00 0.00 C ATOM 96 C ILE A 26 1.393 12.221 -11.908 1.00 0.00 C ATOM 97 O ILE A 26 1.369 11.081 -12.330 1.00 0.00 O ATOM 98 CB ILE A 26 0.313 14.177 -12.952 1.00 0.00 C ATOM 99 CG1 ILE A 26 -0.980 15.002 -13.029 1.00 0.00 C ATOM 100 CG2 ILE A 26 0.576 13.517 -14.311 1.00 0.00 C ATOM 101 CD1 ILE A 26 -0.696 16.337 -13.723 1.00 0.00 C ATOM 0 H ILE A 26 0.256 14.740 -10.503 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.731 12.517 -12.064 1.00 0.00 H new ATOM 0 HB ILE A 26 1.148 14.830 -12.698 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.743 14.450 -13.578 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.372 15.177 -12.027 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.677 14.287 -15.076 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.495 12.933 -14.260 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.257 12.861 -14.564 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.614 16.922 -13.777 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.053 16.890 -13.156 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.324 16.151 -14.731 1.00 0.00 H new ATOM 113 N HIS A 27 2.455 12.770 -11.470 1.00 0.00 N ATOM 114 CA HIS A 27 3.734 12.041 -11.451 1.00 0.00 C ATOM 115 C HIS A 27 3.620 10.850 -10.490 1.00 0.00 C ATOM 116 O HIS A 27 4.456 9.968 -10.483 1.00 0.00 O ATOM 117 CB HIS A 27 4.821 13.024 -10.995 1.00 0.00 C ATOM 118 CG HIS A 27 6.117 12.732 -11.695 1.00 0.00 C ATOM 119 ND1 HIS A 27 7.209 12.170 -11.053 1.00 0.00 N ATOM 120 CD2 HIS A 27 6.501 12.924 -12.996 1.00 0.00 C ATOM 121 CE1 HIS A 27 8.191 12.045 -11.964 1.00 0.00 C ATOM 122 NE2 HIS A 27 7.812 12.490 -13.166 1.00 0.00 N ATOM 0 H HIS A 27 2.502 13.723 -11.111 1.00 0.00 H new ATOM 0 HA HIS A 27 3.988 11.652 -12.437 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.508 14.046 -11.207 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.958 12.950 -9.916 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.880 13.348 -13.772 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.167 11.635 -11.750 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.365 12.508 -14.023 1.00 0.00 H new ATOM 130 N ASP A 28 2.582 10.820 -9.686 1.00 0.00 N ATOM 131 CA ASP A 28 2.390 9.688 -8.723 1.00 0.00 C ATOM 132 C ASP A 28 1.224 8.812 -9.185 1.00 0.00 C ATOM 133 O ASP A 28 1.304 7.600 -9.152 1.00 0.00 O ATOM 134 CB ASP A 28 2.078 10.235 -7.331 1.00 0.00 C ATOM 135 CG ASP A 28 3.301 10.971 -6.782 1.00 0.00 C ATOM 136 OD1 ASP A 28 4.130 11.377 -7.580 1.00 0.00 O ATOM 137 OD2 ASP A 28 3.389 11.114 -5.574 1.00 0.00 O ATOM 0 H ASP A 28 1.856 11.536 -9.656 1.00 0.00 H new ATOM 0 HA ASP A 28 3.305 9.097 -8.686 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.225 10.912 -7.378 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.802 9.420 -6.663 1.00 0.00 H new ATOM 142 N ARG A 29 0.134 9.403 -9.616 1.00 0.00 N ATOM 143 CA ARG A 29 -1.018 8.568 -10.068 1.00 0.00 C ATOM 144 C ARG A 29 -0.505 7.513 -11.050 1.00 0.00 C ATOM 145 O ARG A 29 -1.176 6.551 -11.352 1.00 0.00 O ATOM 146 CB ARG A 29 -2.117 9.446 -10.713 1.00 0.00 C ATOM 147 CG ARG A 29 -1.815 9.742 -12.191 1.00 0.00 C ATOM 148 CD ARG A 29 -2.882 10.688 -12.753 1.00 0.00 C ATOM 149 NE ARG A 29 -2.987 11.908 -11.904 1.00 0.00 N ATOM 150 CZ ARG A 29 -3.601 12.967 -12.361 1.00 0.00 C ATOM 151 NH1 ARG A 29 -4.133 12.946 -13.553 1.00 0.00 N ATOM 152 NH2 ARG A 29 -3.684 14.044 -11.629 1.00 0.00 N ATOM 0 H ARG A 29 -0.005 10.412 -9.673 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.469 8.071 -9.209 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.080 8.941 -10.632 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.202 10.384 -10.164 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -0.827 10.193 -12.288 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -1.799 8.814 -12.763 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.628 10.968 -13.775 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.845 10.179 -12.792 1.00 0.00 H new ATOM 0 HE ARG A 29 -2.581 11.916 -10.968 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.069 12.104 -14.125 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.613 13.771 -13.912 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.269 14.061 -10.697 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.164 14.869 -11.988 1.00 0.00 H new ATOM 166 N LYS A 30 0.687 7.688 -11.544 1.00 0.00 N ATOM 167 CA LYS A 30 1.255 6.696 -12.498 1.00 0.00 C ATOM 168 C LYS A 30 1.145 5.309 -11.870 1.00 0.00 C ATOM 169 O LYS A 30 0.586 4.395 -12.443 1.00 0.00 O ATOM 170 CB LYS A 30 2.725 7.023 -12.770 1.00 0.00 C ATOM 171 CG LYS A 30 3.217 6.204 -13.965 1.00 0.00 C ATOM 172 CD LYS A 30 4.635 6.643 -14.338 1.00 0.00 C ATOM 173 CE LYS A 30 5.069 5.928 -15.620 1.00 0.00 C ATOM 174 NZ LYS A 30 6.335 6.531 -16.122 1.00 0.00 N ATOM 0 H LYS A 30 1.295 8.478 -11.328 1.00 0.00 H new ATOM 0 HA LYS A 30 0.708 6.727 -13.441 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.840 8.088 -12.973 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.327 6.799 -11.889 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.207 5.142 -13.720 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.547 6.342 -14.814 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.667 7.723 -14.482 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.325 6.409 -13.527 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.212 4.865 -15.425 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.289 6.011 -16.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.630 6.045 -16.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.183 7.540 -16.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 7.078 6.430 -15.401 1.00 0.00 H new ATOM 188 N GLU A 31 1.660 5.155 -10.682 1.00 0.00 N ATOM 189 CA GLU A 31 1.568 3.840 -9.998 1.00 0.00 C ATOM 190 C GLU A 31 0.093 3.516 -9.776 1.00 0.00 C ATOM 191 O GLU A 31 -0.390 2.463 -10.139 1.00 0.00 O ATOM 192 CB GLU A 31 2.277 3.920 -8.646 1.00 0.00 C ATOM 193 CG GLU A 31 3.669 4.523 -8.833 1.00 0.00 C ATOM 194 CD GLU A 31 4.483 4.337 -7.551 1.00 0.00 C ATOM 195 OE1 GLU A 31 4.317 5.138 -6.646 1.00 0.00 O ATOM 196 OE2 GLU A 31 5.257 3.396 -7.495 1.00 0.00 O ATOM 0 H GLU A 31 2.141 5.885 -10.157 1.00 0.00 H new ATOM 0 HA GLU A 31 2.038 3.066 -10.605 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.695 4.529 -7.954 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.356 2.926 -8.206 1.00 0.00 H new ATOM 0 HG2 GLU A 31 4.175 4.043 -9.671 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.588 5.583 -9.074 1.00 0.00 H new ATOM 203 N PHE A 32 -0.627 4.429 -9.184 1.00 0.00 N ATOM 204 CA PHE A 32 -2.074 4.196 -8.939 1.00 0.00 C ATOM 205 C PHE A 32 -2.735 3.813 -10.256 1.00 0.00 C ATOM 206 O PHE A 32 -3.363 2.782 -10.386 1.00 0.00 O ATOM 207 CB PHE A 32 -2.696 5.491 -8.364 1.00 0.00 C ATOM 208 CG PHE A 32 -3.597 5.173 -7.187 1.00 0.00 C ATOM 209 CD1 PHE A 32 -4.918 4.763 -7.406 1.00 0.00 C ATOM 210 CD2 PHE A 32 -3.108 5.289 -5.880 1.00 0.00 C ATOM 211 CE1 PHE A 32 -5.749 4.470 -6.318 1.00 0.00 C ATOM 212 CE2 PHE A 32 -3.939 4.995 -4.794 1.00 0.00 C ATOM 213 CZ PHE A 32 -5.259 4.585 -5.012 1.00 0.00 C ATOM 0 H PHE A 32 -0.272 5.328 -8.859 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.224 3.388 -8.223 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -1.905 6.172 -8.050 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.268 6.002 -9.139 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.296 4.673 -8.414 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.089 5.605 -5.711 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.768 4.155 -6.486 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -3.561 5.085 -3.786 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.900 4.357 -4.173 1.00 0.00 H new ATOM 223 N ALA A 33 -2.572 4.642 -11.228 1.00 0.00 N ATOM 224 CA ALA A 33 -3.158 4.362 -12.565 1.00 0.00 C ATOM 225 C ALA A 33 -2.615 3.027 -13.070 1.00 0.00 C ATOM 226 O ALA A 33 -3.216 2.372 -13.892 1.00 0.00 O ATOM 227 CB ALA A 33 -2.769 5.476 -13.539 1.00 0.00 C ATOM 0 H ALA A 33 -2.052 5.517 -11.161 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.245 4.316 -12.492 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.199 5.269 -14.519 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.147 6.430 -13.171 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.683 5.524 -13.622 1.00 0.00 H new ATOM 233 N LYS A 34 -1.476 2.614 -12.581 1.00 0.00 N ATOM 234 CA LYS A 34 -0.900 1.311 -13.029 1.00 0.00 C ATOM 235 C LYS A 34 -1.494 0.183 -12.185 1.00 0.00 C ATOM 236 O LYS A 34 -2.160 -0.699 -12.691 1.00 0.00 O ATOM 237 CB LYS A 34 0.620 1.333 -12.856 1.00 0.00 C ATOM 238 CG LYS A 34 1.234 0.119 -13.558 1.00 0.00 C ATOM 239 CD LYS A 34 2.678 -0.073 -13.085 1.00 0.00 C ATOM 240 CE LYS A 34 3.499 1.180 -13.403 1.00 0.00 C ATOM 241 NZ LYS A 34 4.950 0.839 -13.386 1.00 0.00 N ATOM 0 H LYS A 34 -0.920 3.121 -11.892 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.139 1.149 -14.080 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.030 2.253 -13.273 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.876 1.321 -11.797 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.648 -0.774 -13.341 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.211 0.261 -14.638 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.696 -0.268 -12.013 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.118 -0.941 -13.575 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.218 1.574 -14.380 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.289 1.961 -12.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.509 1.689 -13.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.212 0.482 -12.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.143 0.107 -14.100 1.00 0.00 H new ATOM 255 N PHE A 35 -1.261 0.205 -10.900 1.00 0.00 N ATOM 256 CA PHE A 35 -1.817 -0.869 -10.029 1.00 0.00 C ATOM 257 C PHE A 35 -3.316 -0.978 -10.273 1.00 0.00 C ATOM 258 O PHE A 35 -3.960 -1.916 -9.855 1.00 0.00 O ATOM 259 CB PHE A 35 -1.547 -0.534 -8.554 1.00 0.00 C ATOM 260 CG PHE A 35 -0.122 -0.904 -8.197 1.00 0.00 C ATOM 261 CD1 PHE A 35 0.948 -0.270 -8.842 1.00 0.00 C ATOM 262 CD2 PHE A 35 0.132 -1.881 -7.222 1.00 0.00 C ATOM 263 CE1 PHE A 35 2.266 -0.609 -8.513 1.00 0.00 C ATOM 264 CE2 PHE A 35 1.450 -2.220 -6.895 1.00 0.00 C ATOM 265 CZ PHE A 35 2.518 -1.585 -7.541 1.00 0.00 C ATOM 0 H PHE A 35 -0.712 0.917 -10.418 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.339 -1.820 -10.265 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.712 0.529 -8.377 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.244 -1.076 -7.915 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.756 0.481 -9.594 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.691 -2.372 -6.723 1.00 0.00 H new ATOM 0 HE1 PHE A 35 3.089 -0.117 -9.010 1.00 0.00 H new ATOM 0 HE2 PHE A 35 1.643 -2.972 -6.144 1.00 0.00 H new ATOM 0 HZ PHE A 35 3.535 -1.848 -7.290 1.00 0.00 H new ATOM 275 N GLU A 36 -3.873 -0.030 -10.955 1.00 0.00 N ATOM 276 CA GLU A 36 -5.329 -0.080 -11.237 1.00 0.00 C ATOM 277 C GLU A 36 -5.689 -1.441 -11.827 1.00 0.00 C ATOM 278 O GLU A 36 -6.665 -2.052 -11.469 1.00 0.00 O ATOM 279 CB GLU A 36 -5.698 1.072 -12.188 1.00 0.00 C ATOM 280 CG GLU A 36 -5.406 0.676 -13.626 1.00 0.00 C ATOM 281 CD GLU A 36 -5.666 1.866 -14.552 1.00 0.00 C ATOM 282 OE1 GLU A 36 -6.126 2.885 -14.062 1.00 0.00 O ATOM 283 OE2 GLU A 36 -5.399 1.740 -15.736 1.00 0.00 O ATOM 0 H GLU A 36 -3.384 0.782 -11.332 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.900 0.043 -10.317 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -6.754 1.321 -12.078 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.131 1.966 -11.926 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.370 0.349 -13.720 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.034 -0.167 -13.916 1.00 0.00 H new ATOM 290 N GLU A 37 -4.899 -1.892 -12.737 1.00 0.00 N ATOM 291 CA GLU A 37 -5.160 -3.205 -13.401 1.00 0.00 C ATOM 292 C GLU A 37 -5.369 -4.317 -12.367 1.00 0.00 C ATOM 293 O GLU A 37 -6.142 -5.230 -12.577 1.00 0.00 O ATOM 294 CB GLU A 37 -3.960 -3.564 -14.277 1.00 0.00 C ATOM 295 CG GLU A 37 -4.330 -4.727 -15.200 1.00 0.00 C ATOM 296 CD GLU A 37 -3.108 -5.131 -16.027 1.00 0.00 C ATOM 297 OE1 GLU A 37 -2.677 -4.329 -16.840 1.00 0.00 O ATOM 298 OE2 GLU A 37 -2.626 -6.235 -15.835 1.00 0.00 O ATOM 0 H GLU A 37 -4.064 -1.407 -13.065 1.00 0.00 H new ATOM 0 HA GLU A 37 -6.065 -3.115 -14.001 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.656 -2.700 -14.868 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -3.110 -3.838 -13.653 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -4.681 -5.575 -14.612 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -5.148 -4.436 -15.859 1.00 0.00 H new ATOM 305 N GLU A 38 -4.673 -4.267 -11.269 1.00 0.00 N ATOM 306 CA GLU A 38 -4.803 -5.321 -10.245 1.00 0.00 C ATOM 307 C GLU A 38 -6.246 -5.425 -9.735 1.00 0.00 C ATOM 308 O GLU A 38 -6.884 -6.453 -9.843 1.00 0.00 O ATOM 309 CB GLU A 38 -3.896 -4.923 -9.096 1.00 0.00 C ATOM 310 CG GLU A 38 -2.443 -4.894 -9.573 1.00 0.00 C ATOM 311 CD GLU A 38 -1.558 -4.297 -8.477 1.00 0.00 C ATOM 312 OE1 GLU A 38 -2.010 -4.238 -7.344 1.00 0.00 O ATOM 313 OE2 GLU A 38 -0.444 -3.908 -8.788 1.00 0.00 O ATOM 0 H GLU A 38 -4.011 -3.526 -11.040 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.532 -6.289 -10.666 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.184 -3.943 -8.716 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.005 -5.629 -8.273 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.109 -5.903 -9.816 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.360 -4.302 -10.485 1.00 0.00 H new ATOM 320 N ARG A 39 -6.748 -4.362 -9.171 1.00 0.00 N ATOM 321 CA ARG A 39 -8.141 -4.348 -8.623 1.00 0.00 C ATOM 322 C ARG A 39 -9.019 -3.457 -9.470 1.00 0.00 C ATOM 323 O ARG A 39 -10.062 -3.074 -9.022 1.00 0.00 O ATOM 324 CB ARG A 39 -8.166 -3.869 -7.169 1.00 0.00 C ATOM 325 CG ARG A 39 -7.129 -2.753 -6.950 1.00 0.00 C ATOM 326 CD ARG A 39 -7.684 -1.734 -5.952 1.00 0.00 C ATOM 327 NE ARG A 39 -8.586 -2.418 -4.963 1.00 0.00 N ATOM 328 CZ ARG A 39 -8.880 -1.821 -3.841 1.00 0.00 C ATOM 329 NH1 ARG A 39 -8.371 -0.649 -3.572 1.00 0.00 N ATOM 330 NH2 ARG A 39 -9.683 -2.393 -2.986 1.00 0.00 N ATOM 0 H ARG A 39 -6.243 -3.482 -9.063 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.522 -5.369 -8.649 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.161 -3.503 -6.918 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.956 -4.705 -6.501 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.197 -3.176 -6.575 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -6.899 -2.264 -7.897 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.864 -1.242 -5.429 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.235 -0.957 -6.482 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.965 -3.342 -5.168 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -7.743 -0.200 -4.239 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -8.601 -0.182 -2.695 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.082 -3.308 -3.195 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -9.912 -1.925 -2.109 1.00 0.00 H new ATOM 344 N ALA A 40 -8.591 -3.095 -10.653 1.00 0.00 N ATOM 345 CA ALA A 40 -9.388 -2.188 -11.599 1.00 0.00 C ATOM 346 C ALA A 40 -10.917 -2.247 -11.383 1.00 0.00 C ATOM 347 O ALA A 40 -11.702 -1.825 -12.206 1.00 0.00 O ATOM 348 CB ALA A 40 -9.067 -2.560 -13.052 1.00 0.00 C ATOM 0 H ALA A 40 -7.692 -3.391 -11.033 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.083 -1.166 -11.375 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.633 -1.916 -13.726 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -8.000 -2.428 -13.234 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -9.340 -3.600 -13.230 1.00 0.00 H new ATOM 354 N ARG A 41 -11.306 -2.767 -10.298 1.00 0.00 N ATOM 355 CA ARG A 41 -12.693 -2.903 -9.904 1.00 0.00 C ATOM 356 C ARG A 41 -13.069 -1.699 -9.047 1.00 0.00 C ATOM 357 O ARG A 41 -14.217 -1.415 -8.845 1.00 0.00 O ATOM 358 CB ARG A 41 -12.716 -4.154 -9.068 1.00 0.00 C ATOM 359 CG ARG A 41 -12.270 -5.384 -9.932 1.00 0.00 C ATOM 360 CD ARG A 41 -11.209 -6.262 -9.211 1.00 0.00 C ATOM 361 NE ARG A 41 -10.080 -6.583 -10.151 1.00 0.00 N ATOM 362 CZ ARG A 41 -10.304 -7.001 -11.371 1.00 0.00 C ATOM 363 NH1 ARG A 41 -11.521 -7.237 -11.778 1.00 0.00 N ATOM 364 NH2 ARG A 41 -9.300 -7.210 -12.178 1.00 0.00 N ATOM 0 H ARG A 41 -10.656 -3.137 -9.605 1.00 0.00 H new ATOM 0 HA ARG A 41 -13.385 -2.955 -10.745 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.052 -4.041 -8.211 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.719 -4.320 -8.674 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -13.142 -5.994 -10.168 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.862 -5.030 -10.879 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.826 -5.738 -8.335 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -11.669 -7.184 -8.855 1.00 0.00 H new ATOM 0 HE ARG A 41 -9.118 -6.473 -9.831 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -12.307 -7.096 -11.144 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.686 -7.562 -12.730 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.345 -7.048 -11.857 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.470 -7.536 -13.130 1.00 0.00 H new ATOM 378 N ALA A 42 -12.097 -0.988 -8.532 1.00 0.00 N ATOM 379 CA ALA A 42 -12.428 0.188 -7.665 1.00 0.00 C ATOM 380 C ALA A 42 -13.335 1.135 -8.412 1.00 0.00 C ATOM 381 O ALA A 42 -14.295 1.671 -7.894 1.00 0.00 O ATOM 382 CB ALA A 42 -11.144 0.911 -7.257 1.00 0.00 C ATOM 0 H ALA A 42 -11.102 -1.166 -8.670 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.939 -0.162 -6.768 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -11.392 1.765 -6.627 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -10.501 0.226 -6.704 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.622 1.258 -8.149 1.00 0.00 H new ATOM 388 N LYS A 43 -13.016 1.328 -9.620 1.00 0.00 N ATOM 389 CA LYS A 43 -13.792 2.225 -10.501 1.00 0.00 C ATOM 390 C LYS A 43 -15.225 1.761 -10.678 1.00 0.00 C ATOM 391 O LYS A 43 -16.090 2.551 -11.005 1.00 0.00 O ATOM 392 CB LYS A 43 -13.107 2.270 -11.859 1.00 0.00 C ATOM 393 CG LYS A 43 -12.478 0.888 -12.219 1.00 0.00 C ATOM 394 CD LYS A 43 -10.951 1.029 -12.422 1.00 0.00 C ATOM 395 CE LYS A 43 -10.643 2.048 -13.539 1.00 0.00 C ATOM 396 NZ LYS A 43 -9.476 1.567 -14.330 1.00 0.00 N ATOM 0 H LYS A 43 -12.214 0.888 -10.072 1.00 0.00 H new ATOM 0 HA LYS A 43 -13.826 3.212 -10.040 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.829 2.554 -12.624 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -12.331 3.035 -11.853 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -12.681 0.170 -11.424 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -12.938 0.497 -13.127 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.483 1.349 -11.491 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -10.522 0.060 -12.678 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.511 2.170 -14.186 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -10.427 3.025 -13.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.263 2.250 -15.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -8.649 1.472 -13.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.700 0.643 -14.752 1.00 0.00 H new ATOM 410 N TRP A 44 -15.500 0.517 -10.476 1.00 0.00 N ATOM 411 CA TRP A 44 -16.922 0.057 -10.650 1.00 0.00 C ATOM 412 C TRP A 44 -17.235 -1.086 -9.696 1.00 0.00 C ATOM 413 O TRP A 44 -18.157 -1.851 -9.896 1.00 0.00 O ATOM 414 CB TRP A 44 -17.184 -0.382 -12.090 1.00 0.00 C ATOM 415 CG TRP A 44 -16.019 -1.117 -12.573 1.00 0.00 C ATOM 416 CD1 TRP A 44 -15.057 -0.549 -13.264 1.00 0.00 C ATOM 417 CD2 TRP A 44 -15.667 -2.519 -12.426 1.00 0.00 C ATOM 418 NE1 TRP A 44 -14.082 -1.477 -13.527 1.00 0.00 N ATOM 419 CE2 TRP A 44 -14.415 -2.716 -13.034 1.00 0.00 C ATOM 420 CE3 TRP A 44 -16.293 -3.618 -11.820 1.00 0.00 C ATOM 421 CZ2 TRP A 44 -13.790 -3.956 -13.038 1.00 0.00 C ATOM 422 CZ3 TRP A 44 -15.670 -4.882 -11.831 1.00 0.00 C ATOM 423 CH2 TRP A 44 -14.417 -5.046 -12.433 1.00 0.00 C ATOM 0 H TRP A 44 -14.830 -0.202 -10.203 1.00 0.00 H new ATOM 0 HA TRP A 44 -17.575 0.899 -10.421 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -18.074 -1.010 -12.138 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -17.372 0.486 -12.722 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -15.037 0.485 -13.576 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -13.217 -1.273 -14.027 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -17.255 -3.495 -11.344 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -12.824 -4.076 -13.507 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -16.161 -5.728 -11.373 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -13.937 -6.013 -12.429 1.00 0.00 H new ATOM 434 N ASP A 45 -16.460 -1.212 -8.673 1.00 0.00 N ATOM 435 CA ASP A 45 -16.681 -2.318 -7.697 1.00 0.00 C ATOM 436 C ASP A 45 -15.781 -2.153 -6.492 1.00 0.00 C ATOM 437 O ASP A 45 -16.229 -1.910 -5.391 1.00 0.00 O ATOM 438 CB ASP A 45 -16.357 -3.662 -8.379 1.00 0.00 C ATOM 439 CG ASP A 45 -17.658 -4.424 -8.717 1.00 0.00 C ATOM 440 OD1 ASP A 45 -18.595 -4.344 -7.938 1.00 0.00 O ATOM 441 OD2 ASP A 45 -17.686 -5.088 -9.737 1.00 0.00 O ATOM 0 H ASP A 45 -15.674 -0.597 -8.460 1.00 0.00 H new ATOM 0 HA ASP A 45 -17.720 -2.295 -7.369 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -15.785 -3.486 -9.290 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -15.733 -4.269 -7.723 1.00 0.00 H new ATOM 446 N THR A 46 -14.526 -2.359 -6.706 1.00 0.00 N ATOM 447 CA THR A 46 -13.521 -2.307 -5.613 1.00 0.00 C ATOM 448 C THR A 46 -13.582 -3.632 -4.916 1.00 0.00 C ATOM 449 O THR A 46 -12.592 -4.167 -4.474 1.00 0.00 O ATOM 450 CB THR A 46 -13.790 -1.112 -4.655 1.00 0.00 C ATOM 451 OG1 THR A 46 -12.574 -0.403 -4.466 1.00 0.00 O ATOM 452 CG2 THR A 46 -14.316 -1.561 -3.276 1.00 0.00 C ATOM 0 H THR A 46 -14.135 -2.569 -7.624 1.00 0.00 H new ATOM 0 HA THR A 46 -12.517 -2.137 -6.003 1.00 0.00 H new ATOM 0 HB THR A 46 -14.557 -0.488 -5.113 1.00 0.00 H new ATOM 0 HG1 THR A 46 -12.728 0.356 -3.865 1.00 0.00 H new ATOM 0 HG21 THR A 46 -14.486 -0.686 -2.649 1.00 0.00 H new ATOM 0 HG22 THR A 46 -15.253 -2.104 -3.403 1.00 0.00 H new ATOM 0 HG23 THR A 46 -13.581 -2.211 -2.800 1.00 0.00 H new ATOM 460 N ALA A 47 -14.757 -4.162 -4.835 1.00 0.00 N ATOM 461 CA ALA A 47 -14.950 -5.485 -4.191 1.00 0.00 C ATOM 462 C ALA A 47 -15.248 -6.558 -5.227 1.00 0.00 C ATOM 463 O ALA A 47 -14.726 -7.650 -5.142 1.00 0.00 O ATOM 464 CB ALA A 47 -16.096 -5.408 -3.181 1.00 0.00 C ATOM 0 H ALA A 47 -15.610 -3.731 -5.192 1.00 0.00 H new ATOM 0 HA ALA A 47 -14.027 -5.753 -3.676 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -16.233 -6.382 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -15.859 -4.667 -2.417 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -17.014 -5.120 -3.693 1.00 0.00 H new ATOM 470 N ASN A 48 -16.095 -6.254 -6.184 1.00 0.00 N ATOM 471 CA ASN A 48 -16.486 -7.269 -7.249 1.00 0.00 C ATOM 472 C ASN A 48 -16.272 -8.700 -6.723 1.00 0.00 C ATOM 473 O ASN A 48 -16.718 -9.064 -5.654 1.00 0.00 O ATOM 474 CB ASN A 48 -15.623 -7.097 -8.512 1.00 0.00 C ATOM 475 CG ASN A 48 -14.158 -7.339 -8.155 1.00 0.00 C ATOM 476 OD1 ASN A 48 -13.617 -8.387 -8.452 1.00 0.00 O ATOM 477 ND2 ASN A 48 -13.489 -6.419 -7.520 1.00 0.00 N ATOM 0 H ASN A 48 -16.542 -5.342 -6.284 1.00 0.00 H new ATOM 0 HA ASN A 48 -17.536 -7.103 -7.491 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -15.942 -7.798 -9.284 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -15.750 -6.094 -8.920 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -12.512 -6.578 -7.272 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.942 -5.540 -7.271 1.00 0.00 H new ATOM 484 N ASN A 49 -15.538 -9.479 -7.462 1.00 0.00 N ATOM 485 CA ASN A 49 -15.199 -10.856 -7.051 1.00 0.00 C ATOM 486 C ASN A 49 -14.057 -10.748 -6.017 1.00 0.00 C ATOM 487 O ASN A 49 -13.319 -9.784 -6.046 1.00 0.00 O ATOM 488 CB ASN A 49 -14.713 -11.622 -8.300 1.00 0.00 C ATOM 489 CG ASN A 49 -15.497 -12.913 -8.499 1.00 0.00 C ATOM 490 OD1 ASN A 49 -16.750 -12.909 -8.212 1.00 0.00 O flip ATOM 491 ND2 ASN A 49 -14.961 -13.920 -8.918 1.00 0.00 N flip ATOM 0 H ASN A 49 -15.149 -9.203 -8.364 1.00 0.00 H new ATOM 0 HA ASN A 49 -16.052 -11.380 -6.619 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -14.820 -10.990 -9.181 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -13.652 -11.851 -8.199 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -13.966 -13.912 -9.143 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -15.506 -14.773 -9.045 1.00 0.00 H new ATOM 498 N PRO A 50 -13.930 -11.709 -5.130 1.00 0.00 N ATOM 499 CA PRO A 50 -12.868 -11.656 -4.112 1.00 0.00 C ATOM 500 C PRO A 50 -11.522 -11.333 -4.743 1.00 0.00 C ATOM 501 O PRO A 50 -10.569 -11.006 -4.070 1.00 0.00 O ATOM 502 CB PRO A 50 -12.900 -13.036 -3.421 1.00 0.00 C ATOM 503 CG PRO A 50 -14.121 -13.813 -4.007 1.00 0.00 C ATOM 504 CD PRO A 50 -14.790 -12.905 -5.068 1.00 0.00 C ATOM 0 HA PRO A 50 -13.026 -10.861 -3.383 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -11.973 -13.580 -3.604 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -12.997 -12.924 -2.341 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -13.797 -14.752 -4.456 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -14.829 -14.065 -3.217 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -14.847 -13.403 -6.036 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -15.809 -12.646 -4.782 1.00 0.00 H new ATOM 512 N LEU A 51 -11.475 -11.362 -6.026 1.00 0.00 N ATOM 513 CA LEU A 51 -10.250 -10.995 -6.780 1.00 0.00 C ATOM 514 C LEU A 51 -9.604 -9.778 -6.137 1.00 0.00 C ATOM 515 O LEU A 51 -8.429 -9.708 -5.839 1.00 0.00 O ATOM 516 CB LEU A 51 -10.773 -10.576 -8.134 1.00 0.00 C ATOM 517 CG LEU A 51 -9.686 -10.574 -9.231 1.00 0.00 C ATOM 518 CD1 LEU A 51 -8.365 -9.982 -8.722 1.00 0.00 C ATOM 519 CD2 LEU A 51 -9.441 -12.004 -9.732 1.00 0.00 C ATOM 0 H LEU A 51 -12.262 -11.635 -6.615 1.00 0.00 H new ATOM 0 HA LEU A 51 -9.522 -11.805 -6.814 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -11.578 -11.249 -8.430 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -11.204 -9.578 -8.057 1.00 0.00 H new ATOM 0 HG LEU A 51 -10.047 -9.949 -10.048 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -7.626 -9.998 -9.523 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.528 -8.954 -8.399 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -8.002 -10.573 -7.881 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.673 -11.992 -10.505 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.111 -12.629 -8.902 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -10.365 -12.408 -10.145 1.00 0.00 H new ATOM 531 N TYR A 52 -10.444 -8.833 -5.959 1.00 0.00 N ATOM 532 CA TYR A 52 -10.101 -7.533 -5.368 1.00 0.00 C ATOM 533 C TYR A 52 -9.376 -7.819 -4.066 1.00 0.00 C ATOM 534 O TYR A 52 -8.433 -7.155 -3.681 1.00 0.00 O ATOM 535 CB TYR A 52 -11.431 -6.789 -5.159 1.00 0.00 C ATOM 536 CG TYR A 52 -11.787 -6.765 -3.683 1.00 0.00 C ATOM 537 CD1 TYR A 52 -11.310 -5.738 -2.860 1.00 0.00 C ATOM 538 CD2 TYR A 52 -12.580 -7.784 -3.140 1.00 0.00 C ATOM 539 CE1 TYR A 52 -11.629 -5.727 -1.497 1.00 0.00 C ATOM 540 CE2 TYR A 52 -12.901 -7.771 -1.777 1.00 0.00 C ATOM 541 CZ TYR A 52 -12.425 -6.742 -0.956 1.00 0.00 C ATOM 542 OH TYR A 52 -12.739 -6.731 0.388 1.00 0.00 O ATOM 0 H TYR A 52 -11.428 -8.912 -6.217 1.00 0.00 H new ATOM 0 HA TYR A 52 -9.451 -6.915 -5.988 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -11.351 -5.770 -5.539 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -12.224 -7.279 -5.725 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -10.696 -4.954 -3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -12.944 -8.580 -3.773 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -11.260 -4.934 -0.863 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -13.516 -8.555 -1.359 1.00 0.00 H new ATOM 0 HH TYR A 52 -13.300 -7.506 0.599 1.00 0.00 H new ATOM 552 N LYS A 53 -9.822 -8.846 -3.407 1.00 0.00 N ATOM 553 CA LYS A 53 -9.194 -9.264 -2.138 1.00 0.00 C ATOM 554 C LYS A 53 -7.996 -10.127 -2.492 1.00 0.00 C ATOM 555 O LYS A 53 -7.074 -10.290 -1.718 1.00 0.00 O ATOM 556 CB LYS A 53 -10.216 -10.059 -1.297 1.00 0.00 C ATOM 557 CG LYS A 53 -10.003 -9.793 0.200 1.00 0.00 C ATOM 558 CD LYS A 53 -8.571 -10.167 0.599 1.00 0.00 C ATOM 559 CE LYS A 53 -8.484 -10.317 2.118 1.00 0.00 C ATOM 560 NZ LYS A 53 -9.117 -11.602 2.529 1.00 0.00 N ATOM 0 H LYS A 53 -10.610 -9.421 -3.703 1.00 0.00 H new ATOM 0 HA LYS A 53 -8.874 -8.404 -1.549 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -11.229 -9.776 -1.582 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -10.113 -11.125 -1.501 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -10.188 -8.742 0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -10.716 -10.373 0.786 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -8.279 -11.099 0.114 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -7.876 -9.399 0.259 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -7.442 -10.295 2.437 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -8.985 -9.481 2.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -8.762 -11.880 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -10.149 -11.483 2.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -8.882 -12.342 1.837 1.00 0.00 H new ATOM 574 N GLU A 54 -8.001 -10.681 -3.674 1.00 0.00 N ATOM 575 CA GLU A 54 -6.836 -11.540 -4.080 1.00 0.00 C ATOM 576 C GLU A 54 -5.735 -10.668 -4.658 1.00 0.00 C ATOM 577 O GLU A 54 -4.569 -11.005 -4.618 1.00 0.00 O ATOM 578 CB GLU A 54 -7.245 -12.580 -5.123 1.00 0.00 C ATOM 579 CG GLU A 54 -8.405 -13.431 -4.591 1.00 0.00 C ATOM 580 CD GLU A 54 -9.115 -14.124 -5.756 1.00 0.00 C ATOM 581 OE1 GLU A 54 -8.452 -14.843 -6.484 1.00 0.00 O ATOM 582 OE2 GLU A 54 -10.310 -13.923 -5.897 1.00 0.00 O ATOM 0 H GLU A 54 -8.742 -10.583 -4.368 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.480 -12.061 -3.191 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -7.542 -12.083 -6.047 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -6.395 -13.219 -5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.030 -14.174 -3.887 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.109 -12.803 -4.046 1.00 0.00 H new ATOM 589 N ALA A 55 -6.100 -9.552 -5.194 1.00 0.00 N ATOM 590 CA ALA A 55 -5.080 -8.644 -5.785 1.00 0.00 C ATOM 591 C ALA A 55 -4.042 -8.306 -4.716 1.00 0.00 C ATOM 592 O ALA A 55 -2.868 -8.168 -4.999 1.00 0.00 O ATOM 593 CB ALA A 55 -5.755 -7.364 -6.284 1.00 0.00 C ATOM 0 H ALA A 55 -7.063 -9.221 -5.252 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.591 -9.133 -6.628 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.005 -6.702 -6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.497 -7.616 -7.042 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.245 -6.862 -5.450 1.00 0.00 H new ATOM 599 N THR A 56 -4.460 -8.192 -3.485 1.00 0.00 N ATOM 600 CA THR A 56 -3.502 -7.887 -2.397 1.00 0.00 C ATOM 601 C THR A 56 -2.888 -9.198 -1.939 1.00 0.00 C ATOM 602 O THR A 56 -1.688 -9.344 -1.824 1.00 0.00 O ATOM 603 CB THR A 56 -4.263 -7.214 -1.243 1.00 0.00 C ATOM 604 OG1 THR A 56 -5.648 -7.501 -1.368 1.00 0.00 O ATOM 605 CG2 THR A 56 -4.058 -5.693 -1.278 1.00 0.00 C ATOM 0 H THR A 56 -5.430 -8.298 -3.189 1.00 0.00 H new ATOM 0 HA THR A 56 -2.715 -7.213 -2.736 1.00 0.00 H new ATOM 0 HB THR A 56 -3.882 -7.599 -0.297 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.138 -7.076 -0.634 1.00 0.00 H new ATOM 0 HG21 THR A 56 -4.604 -5.233 -0.454 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.996 -5.467 -1.181 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.428 -5.298 -2.224 1.00 0.00 H new ATOM 613 N SER A 57 -3.720 -10.152 -1.702 1.00 0.00 N ATOM 614 CA SER A 57 -3.225 -11.482 -1.274 1.00 0.00 C ATOM 615 C SER A 57 -2.230 -11.969 -2.322 1.00 0.00 C ATOM 616 O SER A 57 -1.393 -12.805 -2.066 1.00 0.00 O ATOM 617 CB SER A 57 -4.395 -12.467 -1.150 1.00 0.00 C ATOM 618 OG SER A 57 -5.544 -11.773 -0.682 1.00 0.00 O ATOM 0 H SER A 57 -4.734 -10.073 -1.785 1.00 0.00 H new ATOM 0 HA SER A 57 -2.742 -11.412 -0.299 1.00 0.00 H new ATOM 0 HB2 SER A 57 -4.602 -12.927 -2.116 1.00 0.00 H new ATOM 0 HB3 SER A 57 -4.137 -13.272 -0.462 1.00 0.00 H new ATOM 0 HG SER A 57 -6.042 -11.413 -1.445 1.00 0.00 H new ATOM 624 N THR A 58 -2.315 -11.430 -3.510 1.00 0.00 N ATOM 625 CA THR A 58 -1.379 -11.833 -4.587 1.00 0.00 C ATOM 626 C THR A 58 0.046 -11.748 -4.044 1.00 0.00 C ATOM 627 O THR A 58 0.987 -12.244 -4.631 1.00 0.00 O ATOM 628 CB THR A 58 -1.528 -10.883 -5.778 1.00 0.00 C ATOM 629 OG1 THR A 58 -2.864 -10.934 -6.259 1.00 0.00 O ATOM 630 CG2 THR A 58 -0.566 -11.301 -6.891 1.00 0.00 C ATOM 0 H THR A 58 -3.000 -10.723 -3.777 1.00 0.00 H new ATOM 0 HA THR A 58 -1.598 -12.850 -4.913 1.00 0.00 H new ATOM 0 HB THR A 58 -1.294 -9.866 -5.463 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.464 -11.200 -5.531 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.673 -10.624 -7.738 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.458 -11.260 -6.521 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.796 -12.318 -7.208 1.00 0.00 H new ATOM 638 N PHE A 59 0.195 -11.104 -2.921 1.00 0.00 N ATOM 639 CA PHE A 59 1.534 -10.944 -2.298 1.00 0.00 C ATOM 640 C PHE A 59 1.783 -12.064 -1.304 1.00 0.00 C ATOM 641 O PHE A 59 2.816 -12.703 -1.287 1.00 0.00 O ATOM 642 CB PHE A 59 1.528 -9.617 -1.546 1.00 0.00 C ATOM 643 CG PHE A 59 2.941 -9.212 -1.201 1.00 0.00 C ATOM 644 CD1 PHE A 59 3.512 -9.624 0.009 1.00 0.00 C ATOM 645 CD2 PHE A 59 3.682 -8.424 -2.091 1.00 0.00 C ATOM 646 CE1 PHE A 59 4.822 -9.249 0.329 1.00 0.00 C ATOM 647 CE2 PHE A 59 4.992 -8.050 -1.771 1.00 0.00 C ATOM 648 CZ PHE A 59 5.563 -8.462 -0.561 1.00 0.00 C ATOM 0 H PHE A 59 -0.570 -10.675 -2.401 1.00 0.00 H new ATOM 0 HA PHE A 59 2.311 -10.970 -3.062 1.00 0.00 H new ATOM 0 HB2 PHE A 59 1.059 -8.846 -2.157 1.00 0.00 H new ATOM 0 HB3 PHE A 59 0.935 -9.708 -0.636 1.00 0.00 H new ATOM 0 HD1 PHE A 59 2.941 -10.231 0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 59 3.242 -8.105 -3.024 1.00 0.00 H new ATOM 0 HE1 PHE A 59 5.261 -9.567 1.263 1.00 0.00 H new ATOM 0 HE2 PHE A 59 5.563 -7.443 -2.458 1.00 0.00 H new ATOM 0 HZ PHE A 59 6.574 -8.173 -0.314 1.00 0.00 H new ATOM 658 N THR A 60 0.831 -12.270 -0.467 1.00 0.00 N ATOM 659 CA THR A 60 0.940 -13.321 0.587 1.00 0.00 C ATOM 660 C THR A 60 0.470 -14.669 0.027 1.00 0.00 C ATOM 661 O THR A 60 0.854 -15.719 0.496 1.00 0.00 O ATOM 662 CB THR A 60 0.096 -12.866 1.804 1.00 0.00 C ATOM 663 OG1 THR A 60 0.971 -12.457 2.845 1.00 0.00 O ATOM 664 CG2 THR A 60 -0.813 -13.985 2.328 1.00 0.00 C ATOM 0 H THR A 60 -0.046 -11.749 -0.457 1.00 0.00 H new ATOM 0 HA THR A 60 1.974 -13.454 0.907 1.00 0.00 H new ATOM 0 HB THR A 60 -0.541 -12.043 1.480 1.00 0.00 H new ATOM 0 HG1 THR A 60 0.445 -12.166 3.619 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.385 -13.620 3.181 1.00 0.00 H new ATOM 0 HG22 THR A 60 -1.497 -14.297 1.539 1.00 0.00 H new ATOM 0 HG23 THR A 60 -0.203 -14.834 2.637 1.00 0.00 H new ATOM 672 N ASN A 61 -0.353 -14.632 -0.965 1.00 0.00 N ATOM 673 CA ASN A 61 -0.865 -15.896 -1.572 1.00 0.00 C ATOM 674 C ASN A 61 0.310 -16.731 -2.074 1.00 0.00 C ATOM 675 O ASN A 61 0.158 -17.861 -2.492 1.00 0.00 O ATOM 676 CB ASN A 61 -1.774 -15.558 -2.750 1.00 0.00 C ATOM 677 CG ASN A 61 -2.465 -16.830 -3.247 1.00 0.00 C ATOM 678 OD1 ASN A 61 -3.229 -17.441 -2.527 1.00 0.00 O ATOM 679 ND2 ASN A 61 -2.226 -17.257 -4.457 1.00 0.00 N ATOM 0 H ASN A 61 -0.704 -13.776 -1.394 1.00 0.00 H new ATOM 0 HA ASN A 61 -1.423 -16.458 -0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -2.519 -14.822 -2.448 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -1.191 -15.110 -3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -2.681 -18.104 -4.798 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.584 -16.744 -5.061 1.00 0.00 H new ATOM 686 N ILE A 62 1.482 -16.171 -2.039 1.00 0.00 N ATOM 687 CA ILE A 62 2.697 -16.901 -2.512 1.00 0.00 C ATOM 688 C ILE A 62 3.360 -17.546 -1.302 1.00 0.00 C ATOM 689 O ILE A 62 4.196 -18.420 -1.418 1.00 0.00 O ATOM 690 CB ILE A 62 3.662 -15.900 -3.180 1.00 0.00 C ATOM 691 CG1 ILE A 62 2.852 -14.764 -3.809 1.00 0.00 C ATOM 692 CG2 ILE A 62 4.485 -16.599 -4.266 1.00 0.00 C ATOM 693 CD1 ILE A 62 3.794 -13.818 -4.557 1.00 0.00 C ATOM 0 H ILE A 62 1.657 -15.226 -1.699 1.00 0.00 H new ATOM 0 HA ILE A 62 2.431 -17.668 -3.240 1.00 0.00 H new ATOM 0 HB ILE A 62 4.340 -15.501 -2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 62 2.108 -15.170 -4.494 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.310 -14.219 -3.036 1.00 0.00 H new ATOM 0 HG21 ILE A 62 5.162 -15.881 -4.729 1.00 0.00 H new ATOM 0 HG22 ILE A 62 5.064 -17.407 -3.820 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.816 -17.007 -5.023 1.00 0.00 H new ATOM 0 HD11 ILE A 62 3.217 -13.009 -5.005 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.521 -13.402 -3.860 1.00 0.00 H new ATOM 0 HD13 ILE A 62 4.316 -14.368 -5.340 1.00 0.00 H new ATOM 705 N THR A 63 2.975 -17.102 -0.142 1.00 0.00 N ATOM 706 CA THR A 63 3.541 -17.646 1.130 1.00 0.00 C ATOM 707 C THR A 63 2.393 -18.180 1.985 1.00 0.00 C ATOM 708 O THR A 63 2.588 -18.938 2.914 1.00 0.00 O ATOM 709 CB THR A 63 4.307 -16.525 1.841 1.00 0.00 C ATOM 710 OG1 THR A 63 5.686 -16.630 1.518 1.00 0.00 O ATOM 711 CG2 THR A 63 4.142 -16.587 3.367 1.00 0.00 C ATOM 0 H THR A 63 2.277 -16.369 -0.015 1.00 0.00 H new ATOM 0 HA THR A 63 4.234 -18.466 0.940 1.00 0.00 H new ATOM 0 HB THR A 63 3.898 -15.574 1.501 1.00 0.00 H new ATOM 0 HG1 THR A 63 6.183 -15.915 1.968 1.00 0.00 H new ATOM 0 HG21 THR A 63 4.703 -15.773 3.827 1.00 0.00 H new ATOM 0 HG22 THR A 63 3.087 -16.491 3.623 1.00 0.00 H new ATOM 0 HG23 THR A 63 4.519 -17.541 3.735 1.00 0.00 H new ATOM 719 N TYR A 64 1.199 -17.787 1.669 1.00 0.00 N ATOM 720 CA TYR A 64 0.026 -18.265 2.454 1.00 0.00 C ATOM 721 C TYR A 64 0.028 -19.793 2.495 1.00 0.00 C ATOM 722 O TYR A 64 -0.684 -20.410 3.262 1.00 0.00 O ATOM 723 CB TYR A 64 -1.283 -17.755 1.819 1.00 0.00 C ATOM 724 CG TYR A 64 -1.704 -18.642 0.647 1.00 0.00 C ATOM 725 CD1 TYR A 64 -0.778 -19.032 -0.345 1.00 0.00 C ATOM 726 CD2 TYR A 64 -3.034 -19.078 0.557 1.00 0.00 C ATOM 727 CE1 TYR A 64 -1.192 -19.847 -1.406 1.00 0.00 C ATOM 728 CE2 TYR A 64 -3.441 -19.892 -0.506 1.00 0.00 C ATOM 729 CZ TYR A 64 -2.522 -20.275 -1.486 1.00 0.00 C ATOM 730 OH TYR A 64 -2.926 -21.078 -2.534 1.00 0.00 O ATOM 0 H TYR A 64 0.979 -17.154 0.900 1.00 0.00 H new ATOM 0 HA TYR A 64 0.094 -17.877 3.470 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -2.073 -17.738 2.570 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -1.149 -16.730 1.474 1.00 0.00 H new ATOM 0 HD1 TYR A 64 0.249 -18.702 -0.286 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -3.748 -18.784 1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 64 -0.483 -20.146 -2.164 1.00 0.00 H new ATOM 0 HE2 TYR A 64 -4.467 -20.224 -0.569 1.00 0.00 H new ATOM 0 HH TYR A 64 -3.879 -21.286 -2.438 1.00 0.00 H new