USER MOD reduce.3.24.130724 H: found=0, std=0, add=730, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 730 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.77! C(o=-2.8!,f=-9.2!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -114:sc= 1.2 USER MOD Single : A 22 HIS : no HE2:sc= 1.1 K(o=1.1,f=-5.4!) USER MOD Single : A 28 TYR OH : rot -133:sc= 0.597 USER MOD Single : A 29 LYS NZ :NH3+ 171:sc= -1.92! (180deg=-2!) USER MOD Single : A 30 MET CE :methyl -122:sc= -0.297 (180deg=-1.4) USER MOD Single : A 32 ASN : amide:sc= -0.0854 K(o=-0.085,f=-1.9!) USER MOD Single : A 33 ASN : amide:sc= -0.255 X(o=-0.25,f=-0.13) USER MOD Single : A 35 LYS NZ :NH3+ 168:sc= -0.025 (180deg=-0.202) USER MOD Single : A 37 MET CE :methyl 143:sc= -0.722 (180deg=-1.92) USER MOD Single : A 41 HIS : no HD1:sc= -1.72 X(o=-1.7,f=-1.5) USER MOD Single : A 42 THR OG1 : rot 116:sc= 0.0626 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0207 USER MOD Single : A 48 LYS NZ :NH3+ 155:sc= 1.09 (180deg=0.723) USER MOD Single : A 55 SER OG : rot 121:sc= 0.786 USER MOD Single : A 56 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 58 CYS SG : rot -71:sc= -2.31! USER MOD Single : A 64 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.232 K(o=-0.23,f=-0.84) USER MOD Single : A 69 SER OG : rot -47:sc= 0.378 USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 76 CYS SG : rot 10:sc= -6.19! USER MOD Single : A 77 SER OG : rot -25:sc= 1.32 USER MOD Single : A 78 TYR OH : rot -119:sc= 0.0303 USER MOD Single : A 80 SER OG : rot -50:sc= -3.26! USER MOD Single : A 82 THR OG1 : rot 180:sc= 0 USER MOD Single : A 87 ASN : amide:sc= 0.864 K(o=0.86,f=-3.9!) USER MOD Single : A 89 SER OG : rot 180:sc= 0 USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 95 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 96 SER OG : rot 27:sc= -2.5! USER MOD ----------------------------------------------------------------- ATOM 73 N PRO A 6 11.536 2.021 -8.429 1.00 0.66 N ATOM 74 CA PRO A 6 11.588 0.997 -7.370 1.00 0.47 C ATOM 75 C PRO A 6 11.320 -0.431 -7.864 1.00 0.48 C ATOM 76 O PRO A 6 10.702 -0.643 -8.909 1.00 0.62 O ATOM 77 CB PRO A 6 10.494 1.436 -6.395 1.00 0.59 C ATOM 78 CG PRO A 6 9.553 2.233 -7.222 1.00 0.87 C ATOM 79 CD PRO A 6 10.408 2.950 -8.221 1.00 0.84 C ATOM 0 HA PRO A 6 12.586 0.942 -6.935 1.00 0.47 H new ATOM 0 HB2 PRO A 6 9.996 0.577 -5.945 1.00 0.59 H new ATOM 0 HB3 PRO A 6 10.905 2.030 -5.579 1.00 0.59 H new ATOM 0 HG2 PRO A 6 8.825 1.591 -7.718 1.00 0.87 H new ATOM 0 HG3 PRO A 6 8.991 2.937 -6.609 1.00 0.87 H new ATOM 0 HD2 PRO A 6 9.868 3.142 -9.148 1.00 0.84 H new ATOM 0 HD3 PRO A 6 10.746 3.915 -7.843 1.00 0.84 H new ATOM 87 N LYS A 7 11.793 -1.403 -7.088 1.00 0.45 N ATOM 88 CA LYS A 7 11.576 -2.819 -7.368 1.00 0.52 C ATOM 89 C LYS A 7 10.927 -3.471 -6.171 1.00 0.42 C ATOM 90 O LYS A 7 11.603 -3.955 -5.266 1.00 0.42 O ATOM 91 CB LYS A 7 12.883 -3.546 -7.690 1.00 0.65 C ATOM 92 CG LYS A 7 13.229 -3.598 -9.167 1.00 1.24 C ATOM 93 CD LYS A 7 14.683 -3.233 -9.384 1.00 1.37 C ATOM 94 CE LYS A 7 14.904 -1.775 -9.049 1.00 1.70 C ATOM 95 NZ LYS A 7 14.542 -0.894 -10.184 1.00 2.49 N ATOM 0 H LYS A 7 12.339 -1.230 -6.244 1.00 0.45 H new ATOM 0 HA LYS A 7 10.929 -2.890 -8.242 1.00 0.52 H new ATOM 0 HB2 LYS A 7 13.697 -3.056 -7.156 1.00 0.65 H new ATOM 0 HB3 LYS A 7 12.820 -4.565 -7.309 1.00 0.65 H new ATOM 0 HG2 LYS A 7 13.037 -4.598 -9.557 1.00 1.24 H new ATOM 0 HG3 LYS A 7 12.589 -2.911 -9.721 1.00 1.24 H new ATOM 0 HD2 LYS A 7 15.321 -3.859 -8.760 1.00 1.37 H new ATOM 0 HD3 LYS A 7 14.964 -3.424 -10.420 1.00 1.37 H new ATOM 0 HE2 LYS A 7 14.309 -1.507 -8.176 1.00 1.70 H new ATOM 0 HE3 LYS A 7 15.949 -1.616 -8.783 1.00 1.70 H new ATOM 0 HZ1 LYS A 7 14.706 0.098 -9.919 1.00 2.49 H new ATOM 0 HZ2 LYS A 7 15.127 -1.133 -11.010 1.00 2.49 H new ATOM 0 HZ3 LYS A 7 13.538 -1.028 -10.421 1.00 2.49 H new ATOM 109 N ILE A 8 9.620 -3.459 -6.163 1.00 0.41 N ATOM 110 CA ILE A 8 8.872 -3.946 -5.021 1.00 0.34 C ATOM 111 C ILE A 8 8.648 -5.451 -5.126 1.00 0.36 C ATOM 112 O ILE A 8 8.209 -5.952 -6.163 1.00 0.48 O ATOM 113 CB ILE A 8 7.507 -3.241 -4.888 1.00 0.45 C ATOM 114 CG1 ILE A 8 7.640 -1.739 -5.163 1.00 0.72 C ATOM 115 CG2 ILE A 8 6.935 -3.474 -3.496 1.00 0.36 C ATOM 116 CD1 ILE A 8 8.475 -0.998 -4.143 1.00 0.39 C ATOM 0 H ILE A 8 9.045 -3.118 -6.933 1.00 0.41 H new ATOM 0 HA ILE A 8 9.466 -3.723 -4.134 1.00 0.34 H new ATOM 0 HB ILE A 8 6.827 -3.663 -5.628 1.00 0.45 H new ATOM 0 HG12 ILE A 8 8.081 -1.599 -6.150 1.00 0.72 H new ATOM 0 HG13 ILE A 8 6.644 -1.296 -5.193 1.00 0.72 H new ATOM 0 HG21 ILE A 8 5.971 -2.973 -3.410 1.00 0.36 H new ATOM 0 HG22 ILE A 8 6.804 -4.543 -3.331 1.00 0.36 H new ATOM 0 HG23 ILE A 8 7.620 -3.073 -2.749 1.00 0.36 H new ATOM 0 HD11 ILE A 8 8.521 0.058 -4.408 1.00 0.39 H new ATOM 0 HD12 ILE A 8 8.024 -1.105 -3.156 1.00 0.39 H new ATOM 0 HD13 ILE A 8 9.483 -1.412 -4.128 1.00 0.39 H new ATOM 128 N VAL A 9 8.956 -6.165 -4.051 1.00 0.31 N ATOM 129 CA VAL A 9 8.833 -7.618 -4.017 1.00 0.36 C ATOM 130 C VAL A 9 7.732 -8.035 -3.056 1.00 0.34 C ATOM 131 O VAL A 9 7.473 -7.351 -2.071 1.00 0.47 O ATOM 132 CB VAL A 9 10.159 -8.271 -3.569 1.00 0.41 C ATOM 133 CG1 VAL A 9 10.124 -9.782 -3.748 1.00 0.89 C ATOM 134 CG2 VAL A 9 11.323 -7.667 -4.324 1.00 0.86 C ATOM 0 H VAL A 9 9.297 -5.756 -3.181 1.00 0.31 H new ATOM 0 HA VAL A 9 8.588 -7.953 -5.025 1.00 0.36 H new ATOM 0 HB VAL A 9 10.291 -8.071 -2.506 1.00 0.41 H new ATOM 0 HG11 VAL A 9 11.073 -10.209 -3.423 1.00 0.89 H new ATOM 0 HG12 VAL A 9 9.314 -10.201 -3.150 1.00 0.89 H new ATOM 0 HG13 VAL A 9 9.960 -10.020 -4.799 1.00 0.89 H new ATOM 0 HG21 VAL A 9 12.251 -8.137 -3.998 1.00 0.86 H new ATOM 0 HG22 VAL A 9 11.188 -7.832 -5.393 1.00 0.86 H new ATOM 0 HG23 VAL A 9 11.369 -6.596 -4.126 1.00 0.86 H new ATOM 144 N TRP A 10 7.081 -9.148 -3.335 1.00 0.33 N ATOM 145 CA TRP A 10 6.065 -9.652 -2.434 1.00 0.31 C ATOM 146 C TRP A 10 6.651 -10.700 -1.498 1.00 0.34 C ATOM 147 O TRP A 10 7.177 -11.723 -1.933 1.00 0.42 O ATOM 148 CB TRP A 10 4.878 -10.229 -3.209 1.00 0.38 C ATOM 149 CG TRP A 10 3.822 -10.822 -2.316 1.00 0.41 C ATOM 150 CD1 TRP A 10 3.515 -10.434 -1.042 1.00 0.40 C ATOM 151 CD2 TRP A 10 2.925 -11.894 -2.630 1.00 0.50 C ATOM 152 NE1 TRP A 10 2.508 -11.209 -0.535 1.00 0.46 N ATOM 153 CE2 TRP A 10 2.120 -12.110 -1.494 1.00 0.52 C ATOM 154 CE3 TRP A 10 2.727 -12.696 -3.757 1.00 0.60 C ATOM 155 CZ2 TRP A 10 1.135 -13.092 -1.455 1.00 0.62 C ATOM 156 CZ3 TRP A 10 1.746 -13.670 -3.718 1.00 0.71 C ATOM 157 CH2 TRP A 10 0.961 -13.858 -2.572 1.00 0.72 C ATOM 0 H TRP A 10 7.236 -9.714 -4.169 1.00 0.33 H new ATOM 0 HA TRP A 10 5.703 -8.816 -1.836 1.00 0.31 H new ATOM 0 HB2 TRP A 10 4.431 -9.442 -3.817 1.00 0.38 H new ATOM 0 HB3 TRP A 10 5.238 -10.996 -3.895 1.00 0.38 H new ATOM 0 HD1 TRP A 10 3.999 -9.629 -0.510 1.00 0.40 H new ATOM 0 HE1 TRP A 10 2.111 -11.130 0.401 1.00 0.46 H new ATOM 0 HE3 TRP A 10 3.329 -12.558 -4.643 1.00 0.60 H new ATOM 0 HZ2 TRP A 10 0.530 -13.243 -0.573 1.00 0.62 H new ATOM 0 HZ3 TRP A 10 1.582 -14.295 -4.583 1.00 0.71 H new ATOM 0 HH2 TRP A 10 0.202 -14.626 -2.572 1.00 0.72 H new ATOM 168 N ASN A 11 6.559 -10.418 -0.212 1.00 0.34 N ATOM 169 CA ASN A 11 6.971 -11.353 0.810 1.00 0.43 C ATOM 170 C ASN A 11 5.738 -12.082 1.327 1.00 0.45 C ATOM 171 O ASN A 11 5.012 -11.572 2.186 1.00 0.46 O ATOM 172 CB ASN A 11 7.686 -10.622 1.946 1.00 0.47 C ATOM 173 CG ASN A 11 8.317 -11.570 2.948 1.00 0.63 C ATOM 174 OD1 ASN A 11 7.768 -12.627 3.262 1.00 1.39 O ATOM 175 ND2 ASN A 11 9.484 -11.207 3.443 1.00 1.08 N ATOM 0 H ASN A 11 6.197 -9.536 0.150 1.00 0.34 H new ATOM 0 HA ASN A 11 7.671 -12.075 0.390 1.00 0.43 H new ATOM 0 HB2 ASN A 11 8.458 -9.976 1.528 1.00 0.47 H new ATOM 0 HB3 ASN A 11 6.975 -9.976 2.461 1.00 0.47 H new ATOM 0 HD21 ASN A 11 9.964 -11.810 4.111 1.00 1.08 H new ATOM 0 HD22 ASN A 11 9.906 -10.323 3.158 1.00 1.08 H new ATOM 182 N GLU A 12 5.492 -13.258 0.775 1.00 0.53 N ATOM 183 CA GLU A 12 4.287 -14.021 1.077 1.00 0.59 C ATOM 184 C GLU A 12 4.297 -14.579 2.497 1.00 0.62 C ATOM 185 O GLU A 12 3.242 -14.873 3.058 1.00 0.65 O ATOM 186 CB GLU A 12 4.099 -15.135 0.041 1.00 0.76 C ATOM 187 CG GLU A 12 5.346 -15.965 -0.227 1.00 1.09 C ATOM 188 CD GLU A 12 5.410 -17.233 0.601 1.00 1.43 C ATOM 189 OE1 GLU A 12 4.850 -18.261 0.162 1.00 1.71 O ATOM 190 OE2 GLU A 12 6.026 -17.218 1.685 1.00 1.92 O ATOM 0 H GLU A 12 6.117 -13.711 0.108 1.00 0.53 H new ATOM 0 HA GLU A 12 3.437 -13.340 1.020 1.00 0.59 H new ATOM 0 HB2 GLU A 12 3.303 -15.798 0.379 1.00 0.76 H new ATOM 0 HB3 GLU A 12 3.766 -14.690 -0.896 1.00 0.76 H new ATOM 0 HG2 GLU A 12 5.379 -16.227 -1.284 1.00 1.09 H new ATOM 0 HG3 GLU A 12 6.229 -15.359 -0.021 1.00 1.09 H new ATOM 197 N GLY A 13 5.476 -14.693 3.089 1.00 0.65 N ATOM 198 CA GLY A 13 5.574 -15.234 4.427 1.00 0.73 C ATOM 199 C GLY A 13 5.181 -14.219 5.475 1.00 0.70 C ATOM 200 O GLY A 13 4.764 -14.574 6.578 1.00 0.80 O ATOM 0 H GLY A 13 6.364 -14.421 2.668 1.00 0.65 H new ATOM 0 HA2 GLY A 13 4.932 -16.111 4.512 1.00 0.73 H new ATOM 0 HA3 GLY A 13 6.595 -15.568 4.610 1.00 0.73 H new ATOM 204 N LYS A 14 5.322 -12.949 5.128 1.00 0.59 N ATOM 205 CA LYS A 14 4.998 -11.857 6.035 1.00 0.59 C ATOM 206 C LYS A 14 3.740 -11.133 5.571 1.00 0.51 C ATOM 207 O LYS A 14 3.281 -10.196 6.222 1.00 0.55 O ATOM 208 CB LYS A 14 6.166 -10.865 6.121 1.00 0.61 C ATOM 209 CG LYS A 14 7.359 -11.345 6.945 1.00 0.86 C ATOM 210 CD LYS A 14 7.991 -12.604 6.369 1.00 1.21 C ATOM 211 CE LYS A 14 9.287 -12.960 7.075 1.00 1.26 C ATOM 212 NZ LYS A 14 9.854 -14.241 6.580 1.00 1.79 N ATOM 0 H LYS A 14 5.662 -12.647 4.215 1.00 0.59 H new ATOM 0 HA LYS A 14 4.819 -12.279 7.024 1.00 0.59 H new ATOM 0 HB2 LYS A 14 6.508 -10.640 5.111 1.00 0.61 H new ATOM 0 HB3 LYS A 14 5.800 -9.932 6.548 1.00 0.61 H new ATOM 0 HG2 LYS A 14 8.108 -10.554 6.991 1.00 0.86 H new ATOM 0 HG3 LYS A 14 7.037 -11.539 7.968 1.00 0.86 H new ATOM 0 HD2 LYS A 14 7.290 -13.434 6.456 1.00 1.21 H new ATOM 0 HD3 LYS A 14 8.184 -12.460 5.306 1.00 1.21 H new ATOM 0 HE2 LYS A 14 10.013 -12.160 6.927 1.00 1.26 H new ATOM 0 HE3 LYS A 14 9.108 -13.033 8.148 1.00 1.26 H new ATOM 0 HZ1 LYS A 14 10.738 -14.448 7.087 1.00 1.79 H new ATOM 0 HZ2 LYS A 14 9.172 -15.009 6.745 1.00 1.79 H new ATOM 0 HZ3 LYS A 14 10.049 -14.164 5.561 1.00 1.79 H new ATOM 226 N ARG A 15 3.192 -11.585 4.439 1.00 0.45 N ATOM 227 CA ARG A 15 2.010 -10.965 3.833 1.00 0.44 C ATOM 228 C ARG A 15 2.278 -9.490 3.556 1.00 0.37 C ATOM 229 O ARG A 15 1.453 -8.630 3.861 1.00 0.52 O ATOM 230 CB ARG A 15 0.786 -11.099 4.745 1.00 0.56 C ATOM 231 CG ARG A 15 0.503 -12.518 5.209 1.00 0.66 C ATOM 232 CD ARG A 15 -0.725 -12.561 6.103 1.00 0.87 C ATOM 233 NE ARG A 15 -0.683 -11.524 7.135 1.00 1.83 N ATOM 234 CZ ARG A 15 -1.336 -11.590 8.296 1.00 2.36 C ATOM 235 NH1 ARG A 15 -2.069 -12.654 8.600 1.00 2.32 N ATOM 236 NH2 ARG A 15 -1.251 -10.584 9.157 1.00 3.42 N ATOM 0 H ARG A 15 3.552 -12.386 3.920 1.00 0.45 H new ATOM 0 HA ARG A 15 1.802 -11.483 2.897 1.00 0.44 H new ATOM 0 HB2 ARG A 15 0.929 -10.465 5.620 1.00 0.56 H new ATOM 0 HB3 ARG A 15 -0.089 -10.721 4.217 1.00 0.56 H new ATOM 0 HG2 ARG A 15 0.351 -13.164 4.344 1.00 0.66 H new ATOM 0 HG3 ARG A 15 1.366 -12.907 5.750 1.00 0.66 H new ATOM 0 HD2 ARG A 15 -1.621 -12.433 5.496 1.00 0.87 H new ATOM 0 HD3 ARG A 15 -0.797 -13.541 6.575 1.00 0.87 H new ATOM 0 HE ARG A 15 -0.116 -10.695 6.954 1.00 1.83 H new ATOM 0 HH11 ARG A 15 -2.137 -13.431 7.943 1.00 2.32 H new ATOM 0 HH12 ARG A 15 -2.564 -12.694 9.491 1.00 2.32 H new ATOM 0 HH21 ARG A 15 -0.688 -9.764 8.930 1.00 3.42 H new ATOM 0 HH22 ARG A 15 -1.749 -10.630 10.046 1.00 3.42 H new ATOM 250 N ARG A 16 3.430 -9.206 2.967 1.00 0.27 N ATOM 251 CA ARG A 16 3.867 -7.830 2.786 1.00 0.24 C ATOM 252 C ARG A 16 4.521 -7.624 1.428 1.00 0.23 C ATOM 253 O ARG A 16 4.935 -8.577 0.779 1.00 0.29 O ATOM 254 CB ARG A 16 4.880 -7.459 3.869 1.00 0.33 C ATOM 255 CG ARG A 16 6.154 -8.264 3.791 1.00 0.55 C ATOM 256 CD ARG A 16 7.284 -7.619 4.563 1.00 0.68 C ATOM 257 NE ARG A 16 6.894 -7.148 5.888 1.00 0.91 N ATOM 258 CZ ARG A 16 7.763 -6.660 6.774 1.00 1.02 C ATOM 259 NH1 ARG A 16 9.053 -6.572 6.460 1.00 1.02 N ATOM 260 NH2 ARG A 16 7.349 -6.246 7.965 1.00 1.86 N ATOM 0 H ARG A 16 4.077 -9.908 2.607 1.00 0.27 H new ATOM 0 HA ARG A 16 2.983 -7.196 2.853 1.00 0.24 H new ATOM 0 HB2 ARG A 16 5.121 -6.399 3.784 1.00 0.33 H new ATOM 0 HB3 ARG A 16 4.425 -7.605 4.849 1.00 0.33 H new ATOM 0 HG2 ARG A 16 5.974 -9.265 4.182 1.00 0.55 H new ATOM 0 HG3 ARG A 16 6.447 -8.377 2.747 1.00 0.55 H new ATOM 0 HD2 ARG A 16 8.098 -8.337 4.667 1.00 0.68 H new ATOM 0 HD3 ARG A 16 7.672 -6.778 3.988 1.00 0.68 H new ATOM 0 HE ARG A 16 5.909 -7.194 6.149 1.00 0.91 H new ATOM 0 HH11 ARG A 16 9.376 -6.878 5.542 1.00 1.02 H new ATOM 0 HH12 ARG A 16 9.718 -6.199 7.137 1.00 1.02 H new ATOM 0 HH21 ARG A 16 6.360 -6.300 8.208 1.00 1.86 H new ATOM 0 HH22 ARG A 16 8.020 -5.874 8.637 1.00 1.86 H new ATOM 274 N PHE A 17 4.624 -6.373 1.023 1.00 0.23 N ATOM 275 CA PHE A 17 5.415 -6.007 -0.139 1.00 0.24 C ATOM 276 C PHE A 17 6.625 -5.225 0.335 1.00 0.30 C ATOM 277 O PHE A 17 6.490 -4.266 1.090 1.00 0.55 O ATOM 278 CB PHE A 17 4.617 -5.165 -1.140 1.00 0.28 C ATOM 279 CG PHE A 17 3.369 -5.828 -1.642 1.00 0.29 C ATOM 280 CD1 PHE A 17 3.436 -6.996 -2.384 1.00 0.33 C ATOM 281 CD2 PHE A 17 2.125 -5.281 -1.372 1.00 0.34 C ATOM 282 CE1 PHE A 17 2.284 -7.607 -2.844 1.00 0.39 C ATOM 283 CE2 PHE A 17 0.973 -5.887 -1.830 1.00 0.40 C ATOM 284 CZ PHE A 17 1.052 -7.052 -2.567 1.00 0.41 C ATOM 0 H PHE A 17 4.167 -5.587 1.485 1.00 0.23 H new ATOM 0 HA PHE A 17 5.715 -6.919 -0.654 1.00 0.24 H new ATOM 0 HB2 PHE A 17 4.349 -4.219 -0.670 1.00 0.28 H new ATOM 0 HB3 PHE A 17 5.257 -4.928 -1.990 1.00 0.28 H new ATOM 0 HD1 PHE A 17 4.398 -7.434 -2.605 1.00 0.33 H new ATOM 0 HD2 PHE A 17 2.056 -4.370 -0.796 1.00 0.34 H new ATOM 0 HE1 PHE A 17 2.349 -8.518 -3.420 1.00 0.39 H new ATOM 0 HE2 PHE A 17 0.010 -5.450 -1.612 1.00 0.40 H new ATOM 0 HZ PHE A 17 0.151 -7.528 -2.926 1.00 0.41 H new ATOM 294 N GLU A 18 7.795 -5.645 -0.086 1.00 0.22 N ATOM 295 CA GLU A 18 9.031 -5.043 0.374 1.00 0.25 C ATOM 296 C GLU A 18 9.788 -4.470 -0.803 1.00 0.29 C ATOM 297 O GLU A 18 10.003 -5.152 -1.802 1.00 0.39 O ATOM 298 CB GLU A 18 9.863 -6.097 1.102 1.00 0.34 C ATOM 299 CG GLU A 18 10.681 -5.555 2.257 1.00 1.08 C ATOM 300 CD GLU A 18 11.169 -6.659 3.169 1.00 0.96 C ATOM 301 OE1 GLU A 18 12.251 -7.222 2.900 1.00 0.85 O ATOM 302 OE2 GLU A 18 10.482 -6.960 4.166 1.00 1.16 O ATOM 0 H GLU A 18 7.920 -6.407 -0.752 1.00 0.22 H new ATOM 0 HA GLU A 18 8.815 -4.230 1.067 1.00 0.25 H new ATOM 0 HB2 GLU A 18 9.197 -6.874 1.477 1.00 0.34 H new ATOM 0 HB3 GLU A 18 10.535 -6.571 0.387 1.00 0.34 H new ATOM 0 HG2 GLU A 18 11.535 -5.001 1.868 1.00 1.08 H new ATOM 0 HG3 GLU A 18 10.078 -4.851 2.830 1.00 1.08 H new ATOM 309 N THR A 19 10.172 -3.210 -0.690 1.00 0.25 N ATOM 310 CA THR A 19 10.873 -2.535 -1.762 1.00 0.29 C ATOM 311 C THR A 19 12.264 -3.148 -1.938 1.00 0.35 C ATOM 312 O THR A 19 12.710 -3.940 -1.101 1.00 0.37 O ATOM 313 CB THR A 19 10.971 -1.015 -1.482 1.00 0.33 C ATOM 314 OG1 THR A 19 11.280 -0.304 -2.685 1.00 0.46 O ATOM 315 CG2 THR A 19 12.020 -0.709 -0.427 1.00 0.37 C ATOM 0 H THR A 19 10.008 -2.635 0.136 1.00 0.25 H new ATOM 0 HA THR A 19 10.313 -2.667 -2.688 1.00 0.29 H new ATOM 0 HB THR A 19 10.001 -0.689 -1.106 1.00 0.33 H new ATOM 0 HG1 THR A 19 12.172 0.094 -2.610 1.00 0.46 H new ATOM 0 HG21 THR A 19 12.061 0.367 -0.256 1.00 0.37 H new ATOM 0 HG22 THR A 19 11.759 -1.214 0.503 1.00 0.37 H new ATOM 0 HG23 THR A 19 12.994 -1.060 -0.770 1.00 0.37 H new ATOM 323 N GLU A 20 12.949 -2.765 -3.008 1.00 0.43 N ATOM 324 CA GLU A 20 14.276 -3.296 -3.333 1.00 0.53 C ATOM 325 C GLU A 20 15.279 -2.996 -2.227 1.00 0.56 C ATOM 326 O GLU A 20 16.393 -3.523 -2.212 1.00 0.68 O ATOM 327 CB GLU A 20 14.776 -2.693 -4.650 1.00 0.62 C ATOM 328 CG GLU A 20 15.160 -1.220 -4.552 1.00 0.77 C ATOM 329 CD GLU A 20 13.983 -0.315 -4.284 1.00 1.31 C ATOM 330 OE1 GLU A 20 13.223 -0.027 -5.234 1.00 1.83 O ATOM 331 OE2 GLU A 20 13.818 0.119 -3.134 1.00 1.90 O ATOM 0 H GLU A 20 12.604 -2.078 -3.678 1.00 0.43 H new ATOM 0 HA GLU A 20 14.186 -4.378 -3.433 1.00 0.53 H new ATOM 0 HB2 GLU A 20 15.641 -3.261 -4.993 1.00 0.62 H new ATOM 0 HB3 GLU A 20 14.000 -2.806 -5.407 1.00 0.62 H new ATOM 0 HG2 GLU A 20 15.895 -1.095 -3.756 1.00 0.77 H new ATOM 0 HG3 GLU A 20 15.641 -0.914 -5.481 1.00 0.77 H new ATOM 338 N ASP A 21 14.862 -2.163 -1.301 1.00 0.52 N ATOM 339 CA ASP A 21 15.725 -1.691 -0.241 1.00 0.60 C ATOM 340 C ASP A 21 15.526 -2.531 1.008 1.00 0.54 C ATOM 341 O ASP A 21 16.401 -2.614 1.863 1.00 0.59 O ATOM 342 CB ASP A 21 15.412 -0.220 0.034 1.00 0.67 C ATOM 343 CG ASP A 21 16.416 0.457 0.935 1.00 0.97 C ATOM 344 OD1 ASP A 21 17.580 0.013 0.980 1.00 1.39 O ATOM 345 OD2 ASP A 21 16.041 1.467 1.566 1.00 1.31 O ATOM 0 H ASP A 21 13.913 -1.792 -1.261 1.00 0.52 H new ATOM 0 HA ASP A 21 16.768 -1.783 -0.543 1.00 0.60 H new ATOM 0 HB2 ASP A 21 15.369 0.316 -0.914 1.00 0.67 H new ATOM 0 HB3 ASP A 21 14.423 -0.147 0.487 1.00 0.67 H new ATOM 350 N HIS A 22 14.352 -3.159 1.090 1.00 0.45 N ATOM 351 CA HIS A 22 13.978 -4.024 2.216 1.00 0.45 C ATOM 352 C HIS A 22 13.868 -3.248 3.532 1.00 0.44 C ATOM 353 O HIS A 22 13.492 -3.805 4.560 1.00 0.51 O ATOM 354 CB HIS A 22 14.958 -5.194 2.358 1.00 0.57 C ATOM 355 CG HIS A 22 14.952 -6.121 1.183 1.00 0.64 C ATOM 356 ND1 HIS A 22 14.080 -7.177 1.063 1.00 0.65 N ATOM 357 CD2 HIS A 22 15.714 -6.137 0.065 1.00 0.74 C ATOM 358 CE1 HIS A 22 14.305 -7.805 -0.076 1.00 0.76 C ATOM 359 NE2 HIS A 22 15.293 -7.193 -0.701 1.00 0.82 N ATOM 0 H HIS A 22 13.629 -3.083 0.375 1.00 0.45 H new ATOM 0 HA HIS A 22 12.989 -4.424 1.993 1.00 0.45 H new ATOM 0 HB2 HIS A 22 15.965 -4.800 2.495 1.00 0.57 H new ATOM 0 HB3 HIS A 22 14.711 -5.758 3.257 1.00 0.57 H new ATOM 0 HD1 HIS A 22 13.369 -7.435 1.748 1.00 0.65 H new ATOM 0 HD2 HIS A 22 16.507 -5.446 -0.179 1.00 0.74 H new ATOM 0 HE1 HIS A 22 13.771 -8.672 -0.435 1.00 0.76 H new ATOM 368 N GLU A 23 14.196 -1.963 3.495 1.00 0.47 N ATOM 369 CA GLU A 23 14.021 -1.096 4.648 1.00 0.52 C ATOM 370 C GLU A 23 12.671 -0.399 4.561 1.00 0.40 C ATOM 371 O GLU A 23 12.251 0.300 5.484 1.00 0.49 O ATOM 372 CB GLU A 23 15.151 -0.067 4.724 1.00 0.69 C ATOM 373 CG GLU A 23 16.534 -0.695 4.748 1.00 0.84 C ATOM 374 CD GLU A 23 17.632 0.313 5.022 1.00 1.51 C ATOM 375 OE1 GLU A 23 17.544 1.031 6.044 1.00 1.72 O ATOM 376 OE2 GLU A 23 18.602 0.371 4.239 1.00 2.28 O ATOM 0 H GLU A 23 14.586 -1.499 2.675 1.00 0.47 H new ATOM 0 HA GLU A 23 14.053 -1.700 5.555 1.00 0.52 H new ATOM 0 HB2 GLU A 23 15.079 0.605 3.869 1.00 0.69 H new ATOM 0 HB3 GLU A 23 15.020 0.541 5.619 1.00 0.69 H new ATOM 0 HG2 GLU A 23 16.562 -1.472 5.512 1.00 0.84 H new ATOM 0 HG3 GLU A 23 16.724 -1.181 3.791 1.00 0.84 H new ATOM 383 N ALA A 24 12.006 -0.602 3.433 1.00 0.29 N ATOM 384 CA ALA A 24 10.679 -0.065 3.204 1.00 0.22 C ATOM 385 C ALA A 24 9.739 -1.186 2.802 1.00 0.17 C ATOM 386 O ALA A 24 10.068 -1.998 1.933 1.00 0.19 O ATOM 387 CB ALA A 24 10.712 1.012 2.135 1.00 0.26 C ATOM 0 H ALA A 24 12.375 -1.145 2.652 1.00 0.29 H new ATOM 0 HA ALA A 24 10.318 0.390 4.127 1.00 0.22 H new ATOM 0 HB1 ALA A 24 9.706 1.401 1.979 1.00 0.26 H new ATOM 0 HB2 ALA A 24 11.369 1.821 2.454 1.00 0.26 H new ATOM 0 HB3 ALA A 24 11.085 0.588 1.203 1.00 0.26 H new ATOM 393 N PHE A 25 8.579 -1.230 3.431 1.00 0.14 N ATOM 394 CA PHE A 25 7.651 -2.328 3.234 1.00 0.15 C ATOM 395 C PHE A 25 6.219 -1.902 3.508 1.00 0.15 C ATOM 396 O PHE A 25 5.970 -0.870 4.134 1.00 0.17 O ATOM 397 CB PHE A 25 8.021 -3.510 4.138 1.00 0.23 C ATOM 398 CG PHE A 25 8.282 -3.120 5.570 1.00 0.30 C ATOM 399 CD1 PHE A 25 7.236 -2.967 6.466 1.00 0.39 C ATOM 400 CD2 PHE A 25 9.577 -2.902 6.018 1.00 0.37 C ATOM 401 CE1 PHE A 25 7.475 -2.601 7.777 1.00 0.49 C ATOM 402 CE2 PHE A 25 9.821 -2.537 7.328 1.00 0.47 C ATOM 403 CZ PHE A 25 8.768 -2.387 8.207 1.00 0.52 C ATOM 0 H PHE A 25 8.257 -0.516 4.084 1.00 0.14 H new ATOM 0 HA PHE A 25 7.722 -2.635 2.191 1.00 0.15 H new ATOM 0 HB2 PHE A 25 7.214 -4.242 4.112 1.00 0.23 H new ATOM 0 HB3 PHE A 25 8.909 -3.999 3.736 1.00 0.23 H new ATOM 0 HD1 PHE A 25 6.222 -3.136 6.136 1.00 0.39 H new ATOM 0 HD2 PHE A 25 10.405 -3.019 5.334 1.00 0.37 H new ATOM 0 HE1 PHE A 25 6.650 -2.483 8.464 1.00 0.49 H new ATOM 0 HE2 PHE A 25 10.834 -2.369 7.663 1.00 0.47 H new ATOM 0 HZ PHE A 25 8.956 -2.102 9.232 1.00 0.52 H new ATOM 413 N ILE A 26 5.294 -2.706 3.016 1.00 0.20 N ATOM 414 CA ILE A 26 3.879 -2.516 3.261 1.00 0.23 C ATOM 415 C ILE A 26 3.269 -3.851 3.676 1.00 0.23 C ATOM 416 O ILE A 26 3.537 -4.878 3.051 1.00 0.26 O ATOM 417 CB ILE A 26 3.173 -1.939 2.000 1.00 0.31 C ATOM 418 CG1 ILE A 26 2.362 -0.705 2.375 1.00 0.41 C ATOM 419 CG2 ILE A 26 2.269 -2.965 1.314 1.00 0.39 C ATOM 420 CD1 ILE A 26 1.131 -1.023 3.181 1.00 0.73 C ATOM 0 H ILE A 26 5.507 -3.514 2.431 1.00 0.20 H new ATOM 0 HA ILE A 26 3.739 -1.794 4.065 1.00 0.23 H new ATOM 0 HB ILE A 26 3.955 -1.669 1.290 1.00 0.31 H new ATOM 0 HG12 ILE A 26 2.994 -0.023 2.944 1.00 0.41 H new ATOM 0 HG13 ILE A 26 2.067 -0.182 1.465 1.00 0.41 H new ATOM 0 HG21 ILE A 26 1.801 -2.511 0.440 1.00 0.39 H new ATOM 0 HG22 ILE A 26 2.864 -3.823 1.002 1.00 0.39 H new ATOM 0 HG23 ILE A 26 1.497 -3.293 2.010 1.00 0.39 H new ATOM 0 HD11 ILE A 26 0.600 -0.100 3.414 1.00 0.73 H new ATOM 0 HD12 ILE A 26 0.480 -1.681 2.606 1.00 0.73 H new ATOM 0 HD13 ILE A 26 1.421 -1.519 4.108 1.00 0.73 H new ATOM 432 N GLU A 27 2.494 -3.853 4.746 1.00 0.22 N ATOM 433 CA GLU A 27 1.871 -5.081 5.219 1.00 0.23 C ATOM 434 C GLU A 27 0.396 -5.100 4.897 1.00 0.22 C ATOM 435 O GLU A 27 -0.176 -4.083 4.501 1.00 0.27 O ATOM 436 CB GLU A 27 2.053 -5.236 6.723 1.00 0.26 C ATOM 437 CG GLU A 27 3.015 -6.344 7.094 1.00 0.65 C ATOM 438 CD GLU A 27 3.575 -6.182 8.489 1.00 1.14 C ATOM 439 OE1 GLU A 27 2.784 -6.160 9.454 1.00 1.65 O ATOM 440 OE2 GLU A 27 4.809 -6.071 8.630 1.00 1.23 O ATOM 0 H GLU A 27 2.281 -3.025 5.302 1.00 0.22 H new ATOM 0 HA GLU A 27 2.360 -5.910 4.708 1.00 0.23 H new ATOM 0 HB2 GLU A 27 2.414 -4.295 7.138 1.00 0.26 H new ATOM 0 HB3 GLU A 27 1.084 -5.435 7.181 1.00 0.26 H new ATOM 0 HG2 GLU A 27 2.504 -7.304 7.020 1.00 0.65 H new ATOM 0 HG3 GLU A 27 3.835 -6.364 6.377 1.00 0.65 H new ATOM 447 N TYR A 28 -0.212 -6.263 5.061 1.00 0.23 N ATOM 448 CA TYR A 28 -1.652 -6.385 4.920 1.00 0.22 C ATOM 449 C TYR A 28 -2.159 -7.721 5.439 1.00 0.28 C ATOM 450 O TYR A 28 -1.399 -8.677 5.604 1.00 0.45 O ATOM 451 CB TYR A 28 -2.096 -6.185 3.460 1.00 0.29 C ATOM 452 CG TYR A 28 -1.578 -7.217 2.479 1.00 0.35 C ATOM 453 CD1 TYR A 28 -2.240 -8.426 2.292 1.00 0.44 C ATOM 454 CD2 TYR A 28 -0.443 -6.968 1.720 1.00 0.40 C ATOM 455 CE1 TYR A 28 -1.784 -9.354 1.376 1.00 0.56 C ATOM 456 CE2 TYR A 28 0.020 -7.894 0.806 1.00 0.50 C ATOM 457 CZ TYR A 28 -0.653 -9.083 0.637 1.00 0.60 C ATOM 458 OH TYR A 28 -0.203 -9.999 -0.286 1.00 0.70 O ATOM 0 H TYR A 28 0.268 -7.133 5.291 1.00 0.23 H new ATOM 0 HA TYR A 28 -2.092 -5.594 5.527 1.00 0.22 H new ATOM 0 HB2 TYR A 28 -3.185 -6.189 3.425 1.00 0.29 H new ATOM 0 HB3 TYR A 28 -1.770 -5.198 3.130 1.00 0.29 H new ATOM 0 HD1 TYR A 28 -3.125 -8.643 2.872 1.00 0.44 H new ATOM 0 HD2 TYR A 28 0.087 -6.035 1.846 1.00 0.40 H new ATOM 0 HE1 TYR A 28 -2.311 -10.287 1.240 1.00 0.56 H new ATOM 0 HE2 TYR A 28 0.907 -7.686 0.226 1.00 0.50 H new ATOM 0 HH TYR A 28 0.764 -10.122 -0.181 1.00 0.70 H new ATOM 468 N LYS A 29 -3.452 -7.760 5.714 1.00 0.24 N ATOM 469 CA LYS A 29 -4.147 -8.994 6.041 1.00 0.32 C ATOM 470 C LYS A 29 -5.490 -8.987 5.333 1.00 0.25 C ATOM 471 O LYS A 29 -6.034 -7.925 5.042 1.00 0.31 O ATOM 472 CB LYS A 29 -4.354 -9.156 7.555 1.00 0.49 C ATOM 473 CG LYS A 29 -5.186 -8.053 8.196 1.00 0.58 C ATOM 474 CD LYS A 29 -4.321 -6.922 8.727 1.00 0.74 C ATOM 475 CE LYS A 29 -3.542 -7.350 9.958 1.00 1.09 C ATOM 476 NZ LYS A 29 -2.743 -6.237 10.531 1.00 1.52 N ATOM 0 H LYS A 29 -4.051 -6.934 5.717 1.00 0.24 H new ATOM 0 HA LYS A 29 -3.538 -9.836 5.710 1.00 0.32 H new ATOM 0 HB2 LYS A 29 -4.837 -10.115 7.743 1.00 0.49 H new ATOM 0 HB3 LYS A 29 -3.379 -9.189 8.042 1.00 0.49 H new ATOM 0 HG2 LYS A 29 -5.890 -7.658 7.463 1.00 0.58 H new ATOM 0 HG3 LYS A 29 -5.776 -8.471 9.011 1.00 0.58 H new ATOM 0 HD2 LYS A 29 -3.628 -6.597 7.951 1.00 0.74 H new ATOM 0 HD3 LYS A 29 -4.949 -6.066 8.972 1.00 0.74 H new ATOM 0 HE2 LYS A 29 -4.234 -7.724 10.712 1.00 1.09 H new ATOM 0 HE3 LYS A 29 -2.879 -8.175 9.698 1.00 1.09 H new ATOM 0 HZ1 LYS A 29 -2.351 -6.528 11.449 1.00 1.52 H new ATOM 0 HZ2 LYS A 29 -1.966 -5.998 9.883 1.00 1.52 H new ATOM 0 HZ3 LYS A 29 -3.352 -5.404 10.663 1.00 1.52 H new ATOM 490 N MET A 30 -6.022 -10.155 5.040 1.00 0.32 N ATOM 491 CA MET A 30 -7.288 -10.241 4.330 1.00 0.27 C ATOM 492 C MET A 30 -8.428 -10.444 5.322 1.00 0.30 C ATOM 493 O MET A 30 -8.569 -11.507 5.925 1.00 0.39 O ATOM 494 CB MET A 30 -7.250 -11.378 3.308 1.00 0.36 C ATOM 495 CG MET A 30 -6.063 -11.299 2.359 1.00 1.00 C ATOM 496 SD MET A 30 -6.052 -12.622 1.135 1.00 1.12 S ATOM 497 CE MET A 30 -7.440 -12.149 0.105 1.00 1.85 C ATOM 0 H MET A 30 -5.604 -11.054 5.279 1.00 0.32 H new ATOM 0 HA MET A 30 -7.457 -9.308 3.793 1.00 0.27 H new ATOM 0 HB2 MET A 30 -7.220 -12.331 3.837 1.00 0.36 H new ATOM 0 HB3 MET A 30 -8.172 -11.365 2.727 1.00 0.36 H new ATOM 0 HG2 MET A 30 -6.078 -10.337 1.846 1.00 1.00 H new ATOM 0 HG3 MET A 30 -5.140 -11.338 2.937 1.00 1.00 H new ATOM 0 HE1 MET A 30 -8.170 -12.958 0.084 1.00 1.85 H new ATOM 0 HE2 MET A 30 -7.906 -11.251 0.512 1.00 1.85 H new ATOM 0 HE3 MET A 30 -7.090 -11.949 -0.908 1.00 1.85 H new ATOM 507 N ARG A 31 -9.228 -9.406 5.486 1.00 0.29 N ATOM 508 CA ARG A 31 -10.338 -9.409 6.422 1.00 0.39 C ATOM 509 C ARG A 31 -11.580 -9.977 5.753 1.00 0.42 C ATOM 510 O ARG A 31 -11.598 -10.172 4.534 1.00 0.38 O ATOM 511 CB ARG A 31 -10.636 -7.983 6.894 1.00 0.46 C ATOM 512 CG ARG A 31 -9.507 -7.310 7.657 1.00 0.67 C ATOM 513 CD ARG A 31 -9.895 -5.888 8.023 1.00 0.66 C ATOM 514 NE ARG A 31 -8.897 -5.221 8.851 1.00 0.98 N ATOM 515 CZ ARG A 31 -9.192 -4.334 9.798 1.00 1.28 C ATOM 516 NH1 ARG A 31 -10.457 -4.102 10.133 1.00 1.41 N ATOM 517 NH2 ARG A 31 -8.215 -3.694 10.420 1.00 2.03 N ATOM 0 H ARG A 31 -9.125 -8.532 4.970 1.00 0.29 H new ATOM 0 HA ARG A 31 -10.066 -10.026 7.278 1.00 0.39 H new ATOM 0 HB2 ARG A 31 -10.882 -7.373 6.025 1.00 0.46 H new ATOM 0 HB3 ARG A 31 -11.522 -8.004 7.529 1.00 0.46 H new ATOM 0 HG2 ARG A 31 -9.280 -7.877 8.560 1.00 0.67 H new ATOM 0 HG3 ARG A 31 -8.602 -7.303 7.050 1.00 0.67 H new ATOM 0 HD2 ARG A 31 -10.046 -5.312 7.110 1.00 0.66 H new ATOM 0 HD3 ARG A 31 -10.848 -5.902 8.552 1.00 0.66 H new ATOM 0 HE ARG A 31 -7.915 -5.448 8.695 1.00 0.98 H new ATOM 0 HH11 ARG A 31 -11.210 -4.605 9.663 1.00 1.41 H new ATOM 0 HH12 ARG A 31 -10.675 -3.421 10.860 1.00 1.41 H new ATOM 0 HH21 ARG A 31 -7.244 -3.882 10.172 1.00 2.03 H new ATOM 0 HH22 ARG A 31 -8.433 -3.013 11.147 1.00 2.03 H new ATOM 531 N ASN A 32 -12.611 -10.226 6.554 1.00 0.55 N ATOM 532 CA ASN A 32 -13.900 -10.709 6.056 1.00 0.64 C ATOM 533 C ASN A 32 -13.713 -12.003 5.273 1.00 0.65 C ATOM 534 O ASN A 32 -14.041 -12.083 4.087 1.00 0.66 O ATOM 535 CB ASN A 32 -14.573 -9.640 5.179 1.00 0.64 C ATOM 536 CG ASN A 32 -16.057 -9.894 4.958 1.00 0.77 C ATOM 537 OD1 ASN A 32 -16.528 -11.032 4.980 1.00 1.15 O ATOM 538 ND2 ASN A 32 -16.809 -8.825 4.748 1.00 0.99 N ATOM 0 H ASN A 32 -12.580 -10.100 7.566 1.00 0.55 H new ATOM 0 HA ASN A 32 -14.548 -10.911 6.909 1.00 0.64 H new ATOM 0 HB2 ASN A 32 -14.444 -8.663 5.645 1.00 0.64 H new ATOM 0 HB3 ASN A 32 -14.070 -9.602 4.213 1.00 0.64 H new ATOM 0 HD21 ASN A 32 -17.813 -8.929 4.598 1.00 0.99 H new ATOM 0 HD22 ASN A 32 -16.385 -7.897 4.736 1.00 0.99 H new ATOM 545 N ASN A 33 -13.128 -12.998 5.942 1.00 0.73 N ATOM 546 CA ASN A 33 -12.898 -14.324 5.357 1.00 0.83 C ATOM 547 C ASN A 33 -11.855 -14.258 4.232 1.00 0.78 C ATOM 548 O ASN A 33 -11.535 -15.262 3.597 1.00 1.04 O ATOM 549 CB ASN A 33 -14.227 -14.912 4.851 1.00 0.95 C ATOM 550 CG ASN A 33 -14.135 -16.377 4.462 1.00 1.62 C ATOM 551 OD1 ASN A 33 -14.244 -17.259 5.312 1.00 1.82 O ATOM 552 ND2 ASN A 33 -13.972 -16.650 3.176 1.00 2.33 N ATOM 0 H ASN A 33 -12.800 -12.909 6.904 1.00 0.73 H new ATOM 0 HA ASN A 33 -12.500 -14.982 6.130 1.00 0.83 H new ATOM 0 HB2 ASN A 33 -14.984 -14.798 5.627 1.00 0.95 H new ATOM 0 HB3 ASN A 33 -14.565 -14.336 3.989 1.00 0.95 H new ATOM 0 HD21 ASN A 33 -13.933 -17.619 2.861 1.00 2.33 H new ATOM 0 HD22 ASN A 33 -13.885 -15.891 2.500 1.00 2.33 H new ATOM 559 N GLY A 34 -11.312 -13.071 4.006 1.00 0.55 N ATOM 560 CA GLY A 34 -10.313 -12.893 2.975 1.00 0.52 C ATOM 561 C GLY A 34 -10.872 -12.218 1.739 1.00 0.48 C ATOM 562 O GLY A 34 -10.528 -12.583 0.619 1.00 0.62 O ATOM 0 H GLY A 34 -11.548 -12.224 4.522 1.00 0.55 H new ATOM 0 HA2 GLY A 34 -9.490 -12.298 3.370 1.00 0.52 H new ATOM 0 HA3 GLY A 34 -9.901 -13.864 2.700 1.00 0.52 H new ATOM 566 N LYS A 35 -11.742 -11.236 1.942 1.00 0.40 N ATOM 567 CA LYS A 35 -12.331 -10.497 0.831 1.00 0.40 C ATOM 568 C LYS A 35 -11.874 -9.043 0.844 1.00 0.28 C ATOM 569 O LYS A 35 -12.021 -8.322 -0.144 1.00 0.28 O ATOM 570 CB LYS A 35 -13.858 -10.558 0.897 1.00 0.52 C ATOM 571 CG LYS A 35 -14.407 -11.973 0.884 1.00 0.67 C ATOM 572 CD LYS A 35 -13.948 -12.736 -0.347 1.00 0.85 C ATOM 573 CE LYS A 35 -14.498 -14.152 -0.357 1.00 1.14 C ATOM 574 NZ LYS A 35 -15.980 -14.167 -0.456 1.00 1.60 N ATOM 0 H LYS A 35 -12.055 -10.933 2.864 1.00 0.40 H new ATOM 0 HA LYS A 35 -11.995 -10.961 -0.096 1.00 0.40 H new ATOM 0 HB2 LYS A 35 -14.195 -10.054 1.803 1.00 0.52 H new ATOM 0 HB3 LYS A 35 -14.273 -10.008 0.053 1.00 0.52 H new ATOM 0 HG2 LYS A 35 -14.082 -12.499 1.782 1.00 0.67 H new ATOM 0 HG3 LYS A 35 -15.496 -11.942 0.909 1.00 0.67 H new ATOM 0 HD2 LYS A 35 -14.274 -12.211 -1.245 1.00 0.85 H new ATOM 0 HD3 LYS A 35 -12.859 -12.767 -0.373 1.00 0.85 H new ATOM 0 HE2 LYS A 35 -14.072 -14.702 -1.196 1.00 1.14 H new ATOM 0 HE3 LYS A 35 -14.189 -14.668 0.552 1.00 1.14 H new ATOM 0 HZ1 LYS A 35 -16.304 -15.133 -0.664 1.00 1.60 H new ATOM 0 HZ2 LYS A 35 -16.391 -13.850 0.445 1.00 1.60 H new ATOM 0 HZ3 LYS A 35 -16.283 -13.528 -1.219 1.00 1.60 H new ATOM 588 N VAL A 36 -11.325 -8.617 1.974 1.00 0.25 N ATOM 589 CA VAL A 36 -10.842 -7.255 2.118 1.00 0.19 C ATOM 590 C VAL A 36 -9.376 -7.245 2.524 1.00 0.16 C ATOM 591 O VAL A 36 -9.002 -7.826 3.527 1.00 0.22 O ATOM 592 CB VAL A 36 -11.670 -6.476 3.164 1.00 0.24 C ATOM 593 CG1 VAL A 36 -11.076 -5.097 3.407 1.00 0.31 C ATOM 594 CG2 VAL A 36 -13.118 -6.355 2.714 1.00 0.30 C ATOM 0 H VAL A 36 -11.204 -9.198 2.804 1.00 0.25 H new ATOM 0 HA VAL A 36 -10.951 -6.766 1.150 1.00 0.19 H new ATOM 0 HB VAL A 36 -11.641 -7.032 4.101 1.00 0.24 H new ATOM 0 HG11 VAL A 36 -11.676 -4.568 4.147 1.00 0.31 H new ATOM 0 HG12 VAL A 36 -10.055 -5.200 3.774 1.00 0.31 H new ATOM 0 HG13 VAL A 36 -11.071 -4.534 2.474 1.00 0.31 H new ATOM 0 HG21 VAL A 36 -13.687 -5.804 3.463 1.00 0.30 H new ATOM 0 HG22 VAL A 36 -13.160 -5.825 1.763 1.00 0.30 H new ATOM 0 HG23 VAL A 36 -13.546 -7.350 2.594 1.00 0.30 H new ATOM 604 N MET A 37 -8.553 -6.581 1.747 1.00 0.15 N ATOM 605 CA MET A 37 -7.147 -6.457 2.072 1.00 0.18 C ATOM 606 C MET A 37 -6.910 -5.237 2.924 1.00 0.16 C ATOM 607 O MET A 37 -7.053 -4.108 2.473 1.00 0.17 O ATOM 608 CB MET A 37 -6.289 -6.400 0.806 1.00 0.24 C ATOM 609 CG MET A 37 -6.078 -7.753 0.151 1.00 0.51 C ATOM 610 SD MET A 37 -5.092 -7.657 -1.357 1.00 1.03 S ATOM 611 CE MET A 37 -3.620 -6.830 -0.760 1.00 1.66 C ATOM 0 H MET A 37 -8.831 -6.116 0.883 1.00 0.15 H new ATOM 0 HA MET A 37 -6.853 -7.342 2.637 1.00 0.18 H new ATOM 0 HB2 MET A 37 -6.760 -5.728 0.088 1.00 0.24 H new ATOM 0 HB3 MET A 37 -5.318 -5.971 1.055 1.00 0.24 H new ATOM 0 HG2 MET A 37 -5.587 -8.421 0.859 1.00 0.51 H new ATOM 0 HG3 MET A 37 -7.047 -8.193 -0.082 1.00 0.51 H new ATOM 0 HE1 MET A 37 -2.743 -7.241 -1.261 1.00 1.66 H new ATOM 0 HE2 MET A 37 -3.691 -5.763 -0.971 1.00 1.66 H new ATOM 0 HE3 MET A 37 -3.528 -6.982 0.315 1.00 1.66 H new ATOM 621 N ASP A 38 -6.570 -5.482 4.165 1.00 0.17 N ATOM 622 CA ASP A 38 -6.282 -4.423 5.099 1.00 0.18 C ATOM 623 C ASP A 38 -4.819 -4.057 4.995 1.00 0.18 C ATOM 624 O ASP A 38 -3.953 -4.798 5.452 1.00 0.20 O ATOM 625 CB ASP A 38 -6.630 -4.905 6.506 1.00 0.24 C ATOM 626 CG ASP A 38 -6.347 -3.886 7.602 1.00 0.32 C ATOM 627 OD1 ASP A 38 -6.354 -2.673 7.331 1.00 0.81 O ATOM 628 OD2 ASP A 38 -6.141 -4.314 8.761 1.00 0.97 O ATOM 0 H ASP A 38 -6.485 -6.420 4.556 1.00 0.17 H new ATOM 0 HA ASP A 38 -6.875 -3.536 4.875 1.00 0.18 H new ATOM 0 HB2 ASP A 38 -7.687 -5.170 6.536 1.00 0.24 H new ATOM 0 HB3 ASP A 38 -6.067 -5.814 6.716 1.00 0.24 H new ATOM 633 N LEU A 39 -4.559 -2.919 4.380 1.00 0.18 N ATOM 634 CA LEU A 39 -3.204 -2.456 4.149 1.00 0.19 C ATOM 635 C LEU A 39 -2.682 -1.819 5.411 1.00 0.20 C ATOM 636 O LEU A 39 -3.158 -0.768 5.829 1.00 0.28 O ATOM 637 CB LEU A 39 -3.162 -1.460 2.983 1.00 0.20 C ATOM 638 CG LEU A 39 -3.169 -2.070 1.579 1.00 0.19 C ATOM 639 CD1 LEU A 39 -4.220 -3.156 1.435 1.00 0.18 C ATOM 640 CD2 LEU A 39 -3.391 -0.979 0.545 1.00 0.22 C ATOM 0 H LEU A 39 -5.280 -2.290 4.027 1.00 0.18 H new ATOM 0 HA LEU A 39 -2.573 -3.304 3.882 1.00 0.19 H new ATOM 0 HB2 LEU A 39 -4.018 -0.791 3.071 1.00 0.20 H new ATOM 0 HB3 LEU A 39 -2.267 -0.847 3.087 1.00 0.20 H new ATOM 0 HG LEU A 39 -2.198 -2.537 1.414 1.00 0.19 H new ATOM 0 HD11 LEU A 39 -4.189 -3.560 0.423 1.00 0.18 H new ATOM 0 HD12 LEU A 39 -4.020 -3.953 2.151 1.00 0.18 H new ATOM 0 HD13 LEU A 39 -5.207 -2.735 1.627 1.00 0.18 H new ATOM 0 HD21 LEU A 39 -3.395 -1.418 -0.452 1.00 0.22 H new ATOM 0 HD22 LEU A 39 -4.348 -0.491 0.731 1.00 0.22 H new ATOM 0 HD23 LEU A 39 -2.589 -0.244 0.614 1.00 0.22 H new ATOM 652 N VAL A 40 -1.704 -2.450 6.015 1.00 0.17 N ATOM 653 CA VAL A 40 -1.259 -2.060 7.325 1.00 0.20 C ATOM 654 C VAL A 40 0.196 -1.659 7.278 1.00 0.18 C ATOM 655 O VAL A 40 1.034 -2.423 6.813 1.00 0.23 O ATOM 656 CB VAL A 40 -1.428 -3.213 8.334 1.00 0.29 C ATOM 657 CG1 VAL A 40 -0.963 -2.796 9.719 1.00 0.84 C ATOM 658 CG2 VAL A 40 -2.869 -3.678 8.375 1.00 0.88 C ATOM 0 H VAL A 40 -1.200 -3.241 5.614 1.00 0.17 H new ATOM 0 HA VAL A 40 -1.869 -1.216 7.647 1.00 0.20 H new ATOM 0 HB VAL A 40 -0.805 -4.045 8.004 1.00 0.29 H new ATOM 0 HG11 VAL A 40 -1.093 -3.627 10.412 1.00 0.84 H new ATOM 0 HG12 VAL A 40 0.090 -2.517 9.681 1.00 0.84 H new ATOM 0 HG13 VAL A 40 -1.552 -1.944 10.060 1.00 0.84 H new ATOM 0 HG21 VAL A 40 -2.968 -4.492 9.093 1.00 0.88 H new ATOM 0 HG22 VAL A 40 -3.510 -2.849 8.675 1.00 0.88 H new ATOM 0 HG23 VAL A 40 -3.167 -4.028 7.386 1.00 0.88 H new ATOM 668 N HIS A 41 0.478 -0.448 7.719 1.00 0.16 N ATOM 669 CA HIS A 41 1.844 -0.010 7.945 1.00 0.17 C ATOM 670 C HIS A 41 2.608 0.198 6.644 1.00 0.14 C ATOM 671 O HIS A 41 3.207 -0.729 6.098 1.00 0.17 O ATOM 672 CB HIS A 41 2.576 -1.026 8.844 1.00 0.22 C ATOM 673 CG HIS A 41 3.929 -0.600 9.336 1.00 0.42 C ATOM 674 ND1 HIS A 41 4.556 -1.219 10.389 1.00 0.98 N ATOM 675 CD2 HIS A 41 4.776 0.371 8.920 1.00 0.56 C ATOM 676 CE1 HIS A 41 5.724 -0.651 10.605 1.00 1.03 C ATOM 677 NE2 HIS A 41 5.886 0.322 9.730 1.00 0.67 N ATOM 0 H HIS A 41 -0.228 0.257 7.930 1.00 0.16 H new ATOM 0 HA HIS A 41 1.802 0.957 8.446 1.00 0.17 H new ATOM 0 HB2 HIS A 41 1.946 -1.240 9.707 1.00 0.22 H new ATOM 0 HB3 HIS A 41 2.687 -1.959 8.291 1.00 0.22 H new ATOM 0 HD2 HIS A 41 4.610 1.057 8.103 1.00 0.56 H new ATOM 0 HE1 HIS A 41 6.431 -0.935 11.371 1.00 1.03 H new ATOM 0 HE2 HIS A 41 6.698 0.935 9.665 1.00 0.67 H new ATOM 686 N THR A 42 2.577 1.424 6.161 1.00 0.16 N ATOM 687 CA THR A 42 3.486 1.840 5.117 1.00 0.16 C ATOM 688 C THR A 42 4.757 2.333 5.787 1.00 0.20 C ATOM 689 O THR A 42 4.700 3.081 6.770 1.00 0.31 O ATOM 690 CB THR A 42 2.894 2.966 4.232 1.00 0.20 C ATOM 691 OG1 THR A 42 3.834 3.344 3.223 1.00 0.22 O ATOM 692 CG2 THR A 42 2.524 4.185 5.068 1.00 0.31 C ATOM 0 H THR A 42 1.931 2.148 6.476 1.00 0.16 H new ATOM 0 HA THR A 42 3.679 0.992 4.459 1.00 0.16 H new ATOM 0 HB THR A 42 1.989 2.582 3.761 1.00 0.20 H new ATOM 0 HG1 THR A 42 3.464 3.140 2.339 1.00 0.22 H new ATOM 0 HG21 THR A 42 2.111 4.959 4.420 1.00 0.31 H new ATOM 0 HG22 THR A 42 1.782 3.903 5.814 1.00 0.31 H new ATOM 0 HG23 THR A 42 3.414 4.567 5.568 1.00 0.31 H new ATOM 700 N TYR A 43 5.900 1.881 5.320 1.00 0.22 N ATOM 701 CA TYR A 43 7.140 2.339 5.899 1.00 0.29 C ATOM 702 C TYR A 43 8.193 2.548 4.837 1.00 0.27 C ATOM 703 O TYR A 43 8.303 1.770 3.895 1.00 0.37 O ATOM 704 CB TYR A 43 7.648 1.368 6.960 1.00 0.45 C ATOM 705 CG TYR A 43 8.549 2.045 7.960 1.00 0.74 C ATOM 706 CD1 TYR A 43 8.140 3.165 8.672 1.00 1.15 C ATOM 707 CD2 TYR A 43 9.818 1.542 8.198 1.00 0.94 C ATOM 708 CE1 TYR A 43 8.976 3.760 9.598 1.00 1.53 C ATOM 709 CE2 TYR A 43 10.657 2.127 9.116 1.00 1.34 C ATOM 710 CZ TYR A 43 10.180 3.346 9.792 1.00 1.58 C ATOM 711 OH TYR A 43 11.076 3.829 10.731 1.00 2.02 O ATOM 0 H TYR A 43 5.996 1.211 4.557 1.00 0.22 H new ATOM 0 HA TYR A 43 6.939 3.297 6.379 1.00 0.29 H new ATOM 0 HB2 TYR A 43 6.800 0.923 7.480 1.00 0.45 H new ATOM 0 HB3 TYR A 43 8.189 0.554 6.477 1.00 0.45 H new ATOM 0 HD1 TYR A 43 7.156 3.576 8.500 1.00 1.15 H new ATOM 0 HD2 TYR A 43 10.154 0.673 7.651 1.00 0.94 H new ATOM 0 HE1 TYR A 43 8.609 4.596 10.175 1.00 1.53 H new ATOM 0 HE2 TYR A 43 11.629 1.709 9.334 1.00 1.34 H new ATOM 0 HH TYR A 43 11.919 3.334 10.663 1.00 2.02 H new ATOM 721 N VAL A 44 8.955 3.609 5.002 1.00 0.25 N ATOM 722 CA VAL A 44 10.047 3.922 4.110 1.00 0.28 C ATOM 723 C VAL A 44 11.152 4.604 4.915 1.00 0.34 C ATOM 724 O VAL A 44 10.867 5.456 5.761 1.00 0.36 O ATOM 725 CB VAL A 44 9.568 4.819 2.938 1.00 0.33 C ATOM 726 CG1 VAL A 44 9.130 6.193 3.421 1.00 0.71 C ATOM 727 CG2 VAL A 44 10.639 4.934 1.869 1.00 0.60 C ATOM 0 H VAL A 44 8.833 4.279 5.761 1.00 0.25 H new ATOM 0 HA VAL A 44 10.435 3.004 3.668 1.00 0.28 H new ATOM 0 HB VAL A 44 8.696 4.337 2.496 1.00 0.33 H new ATOM 0 HG11 VAL A 44 8.802 6.790 2.570 1.00 0.71 H new ATOM 0 HG12 VAL A 44 8.307 6.085 4.127 1.00 0.71 H new ATOM 0 HG13 VAL A 44 9.967 6.690 3.912 1.00 0.71 H new ATOM 0 HG21 VAL A 44 10.278 5.568 1.059 1.00 0.60 H new ATOM 0 HG22 VAL A 44 11.538 5.374 2.301 1.00 0.60 H new ATOM 0 HG23 VAL A 44 10.871 3.943 1.478 1.00 0.60 H new ATOM 737 N PRO A 45 12.418 4.205 4.713 1.00 0.41 N ATOM 738 CA PRO A 45 13.543 4.760 5.466 1.00 0.48 C ATOM 739 C PRO A 45 13.866 6.195 5.060 1.00 0.51 C ATOM 740 O PRO A 45 13.321 6.714 4.082 1.00 0.50 O ATOM 741 CB PRO A 45 14.702 3.830 5.110 1.00 0.61 C ATOM 742 CG PRO A 45 14.350 3.290 3.770 1.00 0.79 C ATOM 743 CD PRO A 45 12.853 3.173 3.757 1.00 0.48 C ATOM 0 HA PRO A 45 13.331 4.810 6.534 1.00 0.48 H new ATOM 0 HB2 PRO A 45 15.649 4.369 5.084 1.00 0.61 H new ATOM 0 HB3 PRO A 45 14.809 3.031 5.844 1.00 0.61 H new ATOM 0 HG2 PRO A 45 14.697 3.953 2.978 1.00 0.79 H new ATOM 0 HG3 PRO A 45 14.820 2.321 3.603 1.00 0.79 H new ATOM 0 HD2 PRO A 45 12.445 3.351 2.762 1.00 0.48 H new ATOM 0 HD3 PRO A 45 12.526 2.179 4.063 1.00 0.48 H new ATOM 751 N SER A 46 14.779 6.813 5.806 1.00 0.63 N ATOM 752 CA SER A 46 15.194 8.197 5.578 1.00 0.77 C ATOM 753 C SER A 46 15.713 8.420 4.154 1.00 0.80 C ATOM 754 O SER A 46 15.757 9.549 3.665 1.00 0.94 O ATOM 755 CB SER A 46 16.271 8.570 6.599 1.00 0.91 C ATOM 756 OG SER A 46 17.207 7.512 6.754 1.00 1.39 O ATOM 0 H SER A 46 15.255 6.366 6.590 1.00 0.63 H new ATOM 0 HA SER A 46 14.321 8.838 5.700 1.00 0.77 H new ATOM 0 HB2 SER A 46 16.787 9.474 6.276 1.00 0.91 H new ATOM 0 HB3 SER A 46 15.806 8.794 7.559 1.00 0.91 H new ATOM 0 HG SER A 46 17.888 7.771 7.409 1.00 1.39 H new ATOM 762 N PHE A 47 16.089 7.336 3.496 1.00 0.75 N ATOM 763 CA PHE A 47 16.602 7.395 2.134 1.00 0.80 C ATOM 764 C PHE A 47 15.515 7.830 1.145 1.00 0.73 C ATOM 765 O PHE A 47 15.795 8.523 0.169 1.00 0.82 O ATOM 766 CB PHE A 47 17.149 6.026 1.724 1.00 0.83 C ATOM 767 CG PHE A 47 18.173 5.468 2.673 1.00 1.39 C ATOM 768 CD1 PHE A 47 19.509 5.810 2.545 1.00 1.61 C ATOM 769 CD2 PHE A 47 17.802 4.606 3.692 1.00 2.13 C ATOM 770 CE1 PHE A 47 20.456 5.304 3.413 1.00 2.39 C ATOM 771 CE2 PHE A 47 18.746 4.098 4.563 1.00 3.04 C ATOM 772 CZ PHE A 47 20.057 4.427 4.430 1.00 3.12 C ATOM 0 H PHE A 47 16.048 6.395 3.887 1.00 0.75 H new ATOM 0 HA PHE A 47 17.402 8.135 2.109 1.00 0.80 H new ATOM 0 HB2 PHE A 47 16.320 5.323 1.646 1.00 0.83 H new ATOM 0 HB3 PHE A 47 17.593 6.106 0.732 1.00 0.83 H new ATOM 0 HD1 PHE A 47 19.814 6.481 1.756 1.00 1.61 H new ATOM 0 HD2 PHE A 47 16.765 4.328 3.807 1.00 2.13 H new ATOM 0 HE1 PHE A 47 21.495 5.582 3.309 1.00 2.39 H new ATOM 0 HE2 PHE A 47 18.439 3.433 5.357 1.00 3.04 H new ATOM 0 HZ PHE A 47 20.790 4.013 5.107 1.00 3.12 H new ATOM 782 N LYS A 48 14.272 7.432 1.408 1.00 0.61 N ATOM 783 CA LYS A 48 13.174 7.675 0.470 1.00 0.60 C ATOM 784 C LYS A 48 11.938 8.220 1.190 1.00 0.64 C ATOM 785 O LYS A 48 10.806 8.003 0.745 1.00 0.78 O ATOM 786 CB LYS A 48 12.815 6.378 -0.276 1.00 0.55 C ATOM 787 CG LYS A 48 13.899 5.871 -1.219 1.00 0.76 C ATOM 788 CD LYS A 48 13.598 4.459 -1.710 1.00 0.81 C ATOM 789 CE LYS A 48 13.827 3.422 -0.617 1.00 0.97 C ATOM 790 NZ LYS A 48 15.278 3.181 -0.375 1.00 1.19 N ATOM 0 H LYS A 48 13.999 6.941 2.259 1.00 0.61 H new ATOM 0 HA LYS A 48 13.508 8.424 -0.248 1.00 0.60 H new ATOM 0 HB2 LYS A 48 12.596 5.601 0.457 1.00 0.55 H new ATOM 0 HB3 LYS A 48 11.902 6.543 -0.848 1.00 0.55 H new ATOM 0 HG2 LYS A 48 13.984 6.544 -2.073 1.00 0.76 H new ATOM 0 HG3 LYS A 48 14.862 5.882 -0.708 1.00 0.76 H new ATOM 0 HD2 LYS A 48 12.564 4.405 -2.052 1.00 0.81 H new ATOM 0 HD3 LYS A 48 14.230 4.229 -2.568 1.00 0.81 H new ATOM 0 HE2 LYS A 48 13.356 3.758 0.307 1.00 0.97 H new ATOM 0 HE3 LYS A 48 13.345 2.486 -0.898 1.00 0.97 H new ATOM 0 HZ1 LYS A 48 15.415 2.832 0.595 1.00 1.19 H new ATOM 0 HZ2 LYS A 48 15.630 2.473 -1.051 1.00 1.19 H new ATOM 0 HZ3 LYS A 48 15.803 4.070 -0.500 1.00 1.19 H new ATOM 804 N ARG A 49 12.153 8.938 2.290 1.00 0.73 N ATOM 805 CA ARG A 49 11.049 9.508 3.066 1.00 0.84 C ATOM 806 C ARG A 49 10.202 10.451 2.219 1.00 0.91 C ATOM 807 O ARG A 49 10.693 11.459 1.722 1.00 1.75 O ATOM 808 CB ARG A 49 11.570 10.267 4.286 1.00 1.03 C ATOM 809 CG ARG A 49 12.026 9.377 5.425 1.00 1.35 C ATOM 810 CD ARG A 49 10.891 8.524 5.959 1.00 1.45 C ATOM 811 NE ARG A 49 9.715 9.319 6.297 1.00 1.92 N ATOM 812 CZ ARG A 49 8.656 8.844 6.946 1.00 2.48 C ATOM 813 NH1 ARG A 49 8.651 7.598 7.401 1.00 2.70 N ATOM 814 NH2 ARG A 49 7.602 9.620 7.137 1.00 3.23 N ATOM 0 H ARG A 49 13.080 9.140 2.665 1.00 0.73 H new ATOM 0 HA ARG A 49 10.430 8.674 3.396 1.00 0.84 H new ATOM 0 HB2 ARG A 49 12.403 10.899 3.978 1.00 1.03 H new ATOM 0 HB3 ARG A 49 10.785 10.930 4.650 1.00 1.03 H new ATOM 0 HG2 ARG A 49 12.835 8.733 5.082 1.00 1.35 H new ATOM 0 HG3 ARG A 49 12.428 9.993 6.229 1.00 1.35 H new ATOM 0 HD2 ARG A 49 10.620 7.776 5.214 1.00 1.45 H new ATOM 0 HD3 ARG A 49 11.229 7.985 6.844 1.00 1.45 H new ATOM 0 HE ARG A 49 9.705 10.300 6.018 1.00 1.92 H new ATOM 0 HH11 ARG A 49 9.463 6.998 7.254 1.00 2.70 H new ATOM 0 HH12 ARG A 49 7.835 7.240 7.898 1.00 2.70 H new ATOM 0 HH21 ARG A 49 7.604 10.578 6.787 1.00 3.23 H new ATOM 0 HH22 ARG A 49 6.787 9.260 7.634 1.00 3.23 H new ATOM 828 N GLY A 50 8.930 10.100 2.050 1.00 1.00 N ATOM 829 CA GLY A 50 8.001 10.946 1.316 1.00 1.07 C ATOM 830 C GLY A 50 8.372 11.115 -0.141 1.00 0.98 C ATOM 831 O GLY A 50 7.914 12.042 -0.805 1.00 1.12 O ATOM 0 H GLY A 50 8.522 9.238 2.411 1.00 1.00 H new ATOM 0 HA2 GLY A 50 7.001 10.519 1.382 1.00 1.07 H new ATOM 0 HA3 GLY A 50 7.961 11.927 1.790 1.00 1.07 H new ATOM 835 N LEU A 51 9.201 10.212 -0.637 1.00 0.81 N ATOM 836 CA LEU A 51 9.604 10.228 -2.031 1.00 0.81 C ATOM 837 C LEU A 51 8.463 9.721 -2.905 1.00 0.71 C ATOM 838 O LEU A 51 8.330 10.102 -4.067 1.00 0.88 O ATOM 839 CB LEU A 51 10.857 9.357 -2.204 1.00 0.82 C ATOM 840 CG LEU A 51 11.485 9.328 -3.602 1.00 1.11 C ATOM 841 CD1 LEU A 51 12.965 9.005 -3.501 1.00 1.46 C ATOM 842 CD2 LEU A 51 10.796 8.292 -4.475 1.00 1.95 C ATOM 0 H LEU A 51 9.610 9.454 -0.090 1.00 0.81 H new ATOM 0 HA LEU A 51 9.839 11.247 -2.338 1.00 0.81 H new ATOM 0 HB2 LEU A 51 11.612 9.703 -1.498 1.00 0.82 H new ATOM 0 HB3 LEU A 51 10.603 8.335 -1.923 1.00 0.82 H new ATOM 0 HG LEU A 51 11.359 10.311 -4.056 1.00 1.11 H new ATOM 0 HD11 LEU A 51 13.402 8.987 -4.499 1.00 1.46 H new ATOM 0 HD12 LEU A 51 13.463 9.766 -2.900 1.00 1.46 H new ATOM 0 HD13 LEU A 51 13.093 8.030 -3.031 1.00 1.46 H new ATOM 0 HD21 LEU A 51 11.255 8.286 -5.464 1.00 1.95 H new ATOM 0 HD22 LEU A 51 10.899 7.307 -4.021 1.00 1.95 H new ATOM 0 HD23 LEU A 51 9.739 8.540 -4.568 1.00 1.95 H new ATOM 854 N GLY A 52 7.627 8.873 -2.326 1.00 0.52 N ATOM 855 CA GLY A 52 6.585 8.228 -3.095 1.00 0.43 C ATOM 856 C GLY A 52 6.599 6.730 -2.898 1.00 0.32 C ATOM 857 O GLY A 52 5.577 6.062 -3.042 1.00 0.28 O ATOM 0 H GLY A 52 7.652 8.620 -1.338 1.00 0.52 H new ATOM 0 HA2 GLY A 52 5.614 8.626 -2.800 1.00 0.43 H new ATOM 0 HA3 GLY A 52 6.716 8.458 -4.152 1.00 0.43 H new ATOM 861 N LEU A 53 7.777 6.212 -2.572 1.00 0.31 N ATOM 862 CA LEU A 53 7.987 4.781 -2.394 1.00 0.27 C ATOM 863 C LEU A 53 7.014 4.194 -1.368 1.00 0.20 C ATOM 864 O LEU A 53 6.445 3.129 -1.591 1.00 0.20 O ATOM 865 CB LEU A 53 9.443 4.533 -1.981 1.00 0.29 C ATOM 866 CG LEU A 53 9.954 3.096 -2.149 1.00 0.33 C ATOM 867 CD1 LEU A 53 9.618 2.243 -0.944 1.00 0.55 C ATOM 868 CD2 LEU A 53 9.362 2.470 -3.395 1.00 0.67 C ATOM 0 H LEU A 53 8.615 6.774 -2.423 1.00 0.31 H new ATOM 0 HA LEU A 53 7.791 4.276 -3.340 1.00 0.27 H new ATOM 0 HB2 LEU A 53 10.083 5.196 -2.564 1.00 0.29 H new ATOM 0 HB3 LEU A 53 9.557 4.818 -0.935 1.00 0.29 H new ATOM 0 HG LEU A 53 11.039 3.142 -2.244 1.00 0.33 H new ATOM 0 HD11 LEU A 53 9.995 1.232 -1.098 1.00 0.55 H new ATOM 0 HD12 LEU A 53 10.080 2.671 -0.055 1.00 0.55 H new ATOM 0 HD13 LEU A 53 8.537 2.211 -0.811 1.00 0.55 H new ATOM 0 HD21 LEU A 53 9.733 1.451 -3.502 1.00 0.67 H new ATOM 0 HD22 LEU A 53 8.275 2.454 -3.313 1.00 0.67 H new ATOM 0 HD23 LEU A 53 9.651 3.055 -4.268 1.00 0.67 H new ATOM 880 N ALA A 54 6.814 4.904 -0.260 1.00 0.19 N ATOM 881 CA ALA A 54 5.878 4.467 0.774 1.00 0.17 C ATOM 882 C ALA A 54 4.482 4.246 0.189 1.00 0.15 C ATOM 883 O ALA A 54 3.836 3.228 0.441 1.00 0.15 O ATOM 884 CB ALA A 54 5.829 5.490 1.897 1.00 0.24 C ATOM 0 H ALA A 54 7.287 5.784 -0.055 1.00 0.19 H new ATOM 0 HA ALA A 54 6.228 3.517 1.177 1.00 0.17 H new ATOM 0 HB1 ALA A 54 5.129 5.156 2.663 1.00 0.24 H new ATOM 0 HB2 ALA A 54 6.821 5.598 2.335 1.00 0.24 H new ATOM 0 HB3 ALA A 54 5.501 6.451 1.500 1.00 0.24 H new ATOM 890 N SER A 55 4.028 5.216 -0.587 1.00 0.17 N ATOM 891 CA SER A 55 2.772 5.108 -1.311 1.00 0.21 C ATOM 892 C SER A 55 2.818 3.949 -2.292 1.00 0.21 C ATOM 893 O SER A 55 1.877 3.182 -2.374 1.00 0.25 O ATOM 894 CB SER A 55 2.493 6.401 -2.075 1.00 0.28 C ATOM 895 OG SER A 55 1.288 6.321 -2.813 1.00 1.08 O ATOM 0 H SER A 55 4.518 6.099 -0.733 1.00 0.17 H new ATOM 0 HA SER A 55 1.977 4.932 -0.587 1.00 0.21 H new ATOM 0 HB2 SER A 55 2.436 7.233 -1.374 1.00 0.28 H new ATOM 0 HB3 SER A 55 3.321 6.610 -2.752 1.00 0.28 H new ATOM 0 HG SER A 55 0.675 7.026 -2.516 1.00 1.08 H new ATOM 901 N HIS A 56 3.920 3.823 -3.027 1.00 0.21 N ATOM 902 CA HIS A 56 4.068 2.754 -4.015 1.00 0.23 C ATOM 903 C HIS A 56 3.901 1.389 -3.374 1.00 0.20 C ATOM 904 O HIS A 56 3.448 0.444 -4.014 1.00 0.23 O ATOM 905 CB HIS A 56 5.418 2.832 -4.727 1.00 0.29 C ATOM 906 CG HIS A 56 5.322 3.410 -6.104 1.00 0.45 C ATOM 907 ND1 HIS A 56 4.804 2.713 -7.174 1.00 0.79 N ATOM 908 CD2 HIS A 56 5.672 4.624 -6.583 1.00 0.70 C ATOM 909 CE1 HIS A 56 4.840 3.470 -8.252 1.00 0.99 C ATOM 910 NE2 HIS A 56 5.361 4.636 -7.922 1.00 0.93 N ATOM 0 H HIS A 56 4.724 4.447 -2.958 1.00 0.21 H new ATOM 0 HA HIS A 56 3.280 2.892 -4.756 1.00 0.23 H new ATOM 0 HB2 HIS A 56 6.102 3.438 -4.132 1.00 0.29 H new ATOM 0 HB3 HIS A 56 5.848 1.832 -4.788 1.00 0.29 H new ATOM 0 HD2 HIS A 56 6.113 5.433 -6.020 1.00 0.70 H new ATOM 0 HE1 HIS A 56 4.501 3.185 -9.237 1.00 0.99 H new ATOM 0 HE2 HIS A 56 5.509 5.420 -8.558 1.00 0.93 H new ATOM 919 N LEU A 57 4.265 1.300 -2.110 1.00 0.15 N ATOM 920 CA LEU A 57 4.056 0.087 -1.344 1.00 0.13 C ATOM 921 C LEU A 57 2.560 -0.113 -1.112 1.00 0.13 C ATOM 922 O LEU A 57 2.010 -1.183 -1.380 1.00 0.15 O ATOM 923 CB LEU A 57 4.802 0.182 -0.013 1.00 0.14 C ATOM 924 CG LEU A 57 6.317 0.353 -0.126 1.00 0.17 C ATOM 925 CD1 LEU A 57 6.905 0.751 1.216 1.00 0.19 C ATOM 926 CD2 LEU A 57 6.960 -0.932 -0.630 1.00 0.22 C ATOM 0 H LEU A 57 4.709 2.057 -1.590 1.00 0.15 H new ATOM 0 HA LEU A 57 4.444 -0.770 -1.895 1.00 0.13 H new ATOM 0 HB2 LEU A 57 4.399 1.023 0.552 1.00 0.14 H new ATOM 0 HB3 LEU A 57 4.596 -0.719 0.565 1.00 0.14 H new ATOM 0 HG LEU A 57 6.525 1.147 -0.843 1.00 0.17 H new ATOM 0 HD11 LEU A 57 7.984 0.869 1.120 1.00 0.19 H new ATOM 0 HD12 LEU A 57 6.464 1.694 1.541 1.00 0.19 H new ATOM 0 HD13 LEU A 57 6.689 -0.023 1.952 1.00 0.19 H new ATOM 0 HD21 LEU A 57 8.039 -0.794 -0.705 1.00 0.22 H new ATOM 0 HD22 LEU A 57 6.745 -1.743 0.066 1.00 0.22 H new ATOM 0 HD23 LEU A 57 6.557 -1.180 -1.612 1.00 0.22 H new ATOM 938 N CYS A 58 1.901 0.942 -0.644 1.00 0.16 N ATOM 939 CA CYS A 58 0.457 0.914 -0.427 1.00 0.19 C ATOM 940 C CYS A 58 -0.290 0.683 -1.745 1.00 0.19 C ATOM 941 O CYS A 58 -1.261 -0.072 -1.799 1.00 0.20 O ATOM 942 CB CYS A 58 -0.009 2.221 0.231 1.00 0.23 C ATOM 943 SG CYS A 58 -1.787 2.286 0.549 1.00 0.27 S ATOM 0 H CYS A 58 2.344 1.830 -0.407 1.00 0.16 H new ATOM 0 HA CYS A 58 0.229 0.084 0.242 1.00 0.19 H new ATOM 0 HB2 CYS A 58 0.524 2.353 1.173 1.00 0.23 H new ATOM 0 HB3 CYS A 58 0.266 3.058 -0.411 1.00 0.23 H new ATOM 0 HG CYS A 58 -2.426 2.394 -0.578 1.00 0.27 H new ATOM 949 N VAL A 59 0.183 1.330 -2.801 1.00 0.19 N ATOM 950 CA VAL A 59 -0.403 1.201 -4.128 1.00 0.22 C ATOM 951 C VAL A 59 -0.218 -0.211 -4.672 1.00 0.20 C ATOM 952 O VAL A 59 -1.079 -0.727 -5.374 1.00 0.22 O ATOM 953 CB VAL A 59 0.205 2.234 -5.111 1.00 0.25 C ATOM 954 CG1 VAL A 59 -0.248 1.974 -6.539 1.00 0.29 C ATOM 955 CG2 VAL A 59 -0.178 3.646 -4.694 1.00 0.29 C ATOM 0 H VAL A 59 0.984 1.960 -2.762 1.00 0.19 H new ATOM 0 HA VAL A 59 -1.471 1.401 -4.035 1.00 0.22 H new ATOM 0 HB VAL A 59 1.289 2.129 -5.075 1.00 0.25 H new ATOM 0 HG11 VAL A 59 0.196 2.716 -7.202 1.00 0.29 H new ATOM 0 HG12 VAL A 59 0.069 0.977 -6.845 1.00 0.29 H new ATOM 0 HG13 VAL A 59 -1.334 2.042 -6.594 1.00 0.29 H new ATOM 0 HG21 VAL A 59 0.255 4.362 -5.393 1.00 0.29 H new ATOM 0 HG22 VAL A 59 -1.263 3.745 -4.699 1.00 0.29 H new ATOM 0 HG23 VAL A 59 0.199 3.844 -3.691 1.00 0.29 H new ATOM 965 N ALA A 60 0.895 -0.847 -4.325 1.00 0.18 N ATOM 966 CA ALA A 60 1.163 -2.204 -4.785 1.00 0.21 C ATOM 967 C ALA A 60 0.125 -3.176 -4.239 1.00 0.17 C ATOM 968 O ALA A 60 -0.230 -4.155 -4.901 1.00 0.17 O ATOM 969 CB ALA A 60 2.565 -2.642 -4.390 1.00 0.28 C ATOM 0 H ALA A 60 1.622 -0.448 -3.731 1.00 0.18 H new ATOM 0 HA ALA A 60 1.097 -2.210 -5.873 1.00 0.21 H new ATOM 0 HB1 ALA A 60 2.742 -3.658 -4.744 1.00 0.28 H new ATOM 0 HB2 ALA A 60 3.296 -1.969 -4.838 1.00 0.28 H new ATOM 0 HB3 ALA A 60 2.663 -2.614 -3.305 1.00 0.28 H new ATOM 975 N ALA A 61 -0.378 -2.904 -3.037 1.00 0.16 N ATOM 976 CA ALA A 61 -1.442 -3.714 -2.479 1.00 0.16 C ATOM 977 C ALA A 61 -2.733 -3.449 -3.238 1.00 0.14 C ATOM 978 O ALA A 61 -3.532 -4.361 -3.462 1.00 0.15 O ATOM 979 CB ALA A 61 -1.602 -3.441 -0.997 1.00 0.20 C ATOM 0 H ALA A 61 -0.066 -2.137 -2.442 1.00 0.16 H new ATOM 0 HA ALA A 61 -1.188 -4.768 -2.587 1.00 0.16 H new ATOM 0 HB1 ALA A 61 -2.406 -4.059 -0.598 1.00 0.20 H new ATOM 0 HB2 ALA A 61 -0.672 -3.678 -0.481 1.00 0.20 H new ATOM 0 HB3 ALA A 61 -1.844 -2.389 -0.845 1.00 0.20 H new ATOM 985 N PHE A 62 -2.916 -2.197 -3.655 1.00 0.14 N ATOM 986 CA PHE A 62 -4.025 -1.839 -4.530 1.00 0.15 C ATOM 987 C PHE A 62 -3.942 -2.629 -5.829 1.00 0.15 C ATOM 988 O PHE A 62 -4.913 -3.257 -6.245 1.00 0.16 O ATOM 989 CB PHE A 62 -4.023 -0.342 -4.865 1.00 0.17 C ATOM 990 CG PHE A 62 -4.464 0.578 -3.756 1.00 0.19 C ATOM 991 CD1 PHE A 62 -5.600 0.290 -3.007 1.00 0.21 C ATOM 992 CD2 PHE A 62 -3.731 1.708 -3.442 1.00 0.20 C ATOM 993 CE1 PHE A 62 -5.995 1.117 -1.967 1.00 0.23 C ATOM 994 CE2 PHE A 62 -4.121 2.539 -2.410 1.00 0.23 C ATOM 995 CZ PHE A 62 -5.306 2.308 -1.746 1.00 0.24 C ATOM 0 H PHE A 62 -2.310 -1.417 -3.400 1.00 0.14 H new ATOM 0 HA PHE A 62 -4.946 -2.077 -3.999 1.00 0.15 H new ATOM 0 HB2 PHE A 62 -3.015 -0.058 -5.168 1.00 0.17 H new ATOM 0 HB3 PHE A 62 -4.672 -0.180 -5.726 1.00 0.17 H new ATOM 0 HD1 PHE A 62 -6.182 -0.590 -3.239 1.00 0.21 H new ATOM 0 HD2 PHE A 62 -2.843 1.943 -4.010 1.00 0.20 H new ATOM 0 HE1 PHE A 62 -6.827 0.842 -1.336 1.00 0.23 H new ATOM 0 HE2 PHE A 62 -3.496 3.372 -2.123 1.00 0.23 H new ATOM 0 HZ PHE A 62 -5.698 3.044 -1.060 1.00 0.24 H new ATOM 1005 N GLU A 63 -2.762 -2.597 -6.450 1.00 0.16 N ATOM 1006 CA GLU A 63 -2.522 -3.286 -7.716 1.00 0.19 C ATOM 1007 C GLU A 63 -2.885 -4.763 -7.613 1.00 0.19 C ATOM 1008 O GLU A 63 -3.413 -5.354 -8.553 1.00 0.24 O ATOM 1009 CB GLU A 63 -1.050 -3.159 -8.129 1.00 0.22 C ATOM 1010 CG GLU A 63 -0.541 -1.727 -8.217 1.00 0.29 C ATOM 1011 CD GLU A 63 0.824 -1.634 -8.871 1.00 1.16 C ATOM 1012 OE1 GLU A 63 0.934 -1.975 -10.070 1.00 1.58 O ATOM 1013 OE2 GLU A 63 1.793 -1.222 -8.198 1.00 1.98 O ATOM 0 H GLU A 63 -1.950 -2.095 -6.091 1.00 0.16 H new ATOM 0 HA GLU A 63 -3.154 -2.816 -8.470 1.00 0.19 H new ATOM 0 HB2 GLU A 63 -0.436 -3.706 -7.413 1.00 0.22 H new ATOM 0 HB3 GLU A 63 -0.915 -3.640 -9.098 1.00 0.22 H new ATOM 0 HG2 GLU A 63 -1.253 -1.126 -8.783 1.00 0.29 H new ATOM 0 HG3 GLU A 63 -0.490 -1.301 -7.215 1.00 0.29 H new ATOM 1020 N HIS A 64 -2.611 -5.345 -6.454 1.00 0.17 N ATOM 1021 CA HIS A 64 -2.846 -6.763 -6.236 1.00 0.19 C ATOM 1022 C HIS A 64 -4.343 -7.045 -6.104 1.00 0.19 C ATOM 1023 O HIS A 64 -4.894 -7.887 -6.817 1.00 0.24 O ATOM 1024 CB HIS A 64 -2.102 -7.228 -4.979 1.00 0.20 C ATOM 1025 CG HIS A 64 -2.147 -8.710 -4.751 1.00 0.58 C ATOM 1026 ND1 HIS A 64 -1.222 -9.578 -5.287 1.00 1.50 N ATOM 1027 CD2 HIS A 64 -3.002 -9.475 -4.031 1.00 1.13 C ATOM 1028 CE1 HIS A 64 -1.502 -10.810 -4.907 1.00 1.68 C ATOM 1029 NE2 HIS A 64 -2.576 -10.774 -4.145 1.00 1.33 N ATOM 0 H HIS A 64 -2.224 -4.854 -5.648 1.00 0.17 H new ATOM 0 HA HIS A 64 -2.469 -7.317 -7.095 1.00 0.19 H new ATOM 0 HB2 HIS A 64 -1.061 -6.914 -5.050 1.00 0.20 H new ATOM 0 HB3 HIS A 64 -2.528 -6.725 -4.111 1.00 0.20 H new ATOM 0 HD2 HIS A 64 -3.858 -9.128 -3.472 1.00 1.13 H new ATOM 0 HE1 HIS A 64 -0.946 -11.696 -5.175 1.00 1.68 H new ATOM 0 HE2 HIS A 64 -3.020 -11.583 -3.709 1.00 1.33 H new ATOM 1038 N ALA A 65 -4.999 -6.325 -5.206 1.00 0.15 N ATOM 1039 CA ALA A 65 -6.408 -6.558 -4.934 1.00 0.16 C ATOM 1040 C ALA A 65 -7.276 -6.159 -6.118 1.00 0.15 C ATOM 1041 O ALA A 65 -8.124 -6.934 -6.545 1.00 0.17 O ATOM 1042 CB ALA A 65 -6.840 -5.814 -3.689 1.00 0.20 C ATOM 0 H ALA A 65 -4.579 -5.577 -4.655 1.00 0.15 H new ATOM 0 HA ALA A 65 -6.540 -7.627 -4.767 1.00 0.16 H new ATOM 0 HB1 ALA A 65 -7.897 -6.001 -3.502 1.00 0.20 H new ATOM 0 HB2 ALA A 65 -6.254 -6.159 -2.837 1.00 0.20 H new ATOM 0 HB3 ALA A 65 -6.680 -4.745 -3.830 1.00 0.20 H new ATOM 1048 N SER A 66 -7.055 -4.959 -6.652 1.00 0.16 N ATOM 1049 CA SER A 66 -7.815 -4.487 -7.808 1.00 0.20 C ATOM 1050 C SER A 66 -7.708 -5.468 -8.976 1.00 0.24 C ATOM 1051 O SER A 66 -8.649 -5.618 -9.755 1.00 0.31 O ATOM 1052 CB SER A 66 -7.330 -3.101 -8.242 1.00 0.24 C ATOM 1053 OG SER A 66 -8.138 -2.578 -9.284 1.00 1.21 O ATOM 0 H SER A 66 -6.359 -4.299 -6.305 1.00 0.16 H new ATOM 0 HA SER A 66 -8.862 -4.419 -7.512 1.00 0.20 H new ATOM 0 HB2 SER A 66 -7.348 -2.423 -7.389 1.00 0.24 H new ATOM 0 HB3 SER A 66 -6.295 -3.164 -8.577 1.00 0.24 H new ATOM 0 HG SER A 66 -7.807 -1.692 -9.541 1.00 1.21 H new ATOM 1059 N SER A 67 -6.572 -6.147 -9.083 1.00 0.25 N ATOM 1060 CA SER A 67 -6.356 -7.108 -10.156 1.00 0.33 C ATOM 1061 C SER A 67 -7.252 -8.334 -9.967 1.00 0.34 C ATOM 1062 O SER A 67 -7.702 -8.947 -10.935 1.00 0.44 O ATOM 1063 CB SER A 67 -4.883 -7.525 -10.193 1.00 0.39 C ATOM 1064 OG SER A 67 -4.560 -8.214 -11.390 1.00 1.20 O ATOM 0 H SER A 67 -5.787 -6.049 -8.439 1.00 0.25 H new ATOM 0 HA SER A 67 -6.615 -6.638 -11.105 1.00 0.33 H new ATOM 0 HB2 SER A 67 -4.253 -6.641 -10.101 1.00 0.39 H new ATOM 0 HB3 SER A 67 -4.664 -8.163 -9.336 1.00 0.39 H new ATOM 0 HG SER A 67 -3.612 -8.463 -11.379 1.00 1.20 H new ATOM 1070 N HIS A 68 -7.523 -8.678 -8.712 1.00 0.29 N ATOM 1071 CA HIS A 68 -8.336 -9.851 -8.401 1.00 0.35 C ATOM 1072 C HIS A 68 -9.734 -9.435 -7.926 1.00 0.37 C ATOM 1073 O HIS A 68 -10.478 -10.244 -7.369 1.00 0.44 O ATOM 1074 CB HIS A 68 -7.644 -10.695 -7.327 1.00 0.37 C ATOM 1075 CG HIS A 68 -8.129 -12.114 -7.260 1.00 0.48 C ATOM 1076 ND1 HIS A 68 -9.124 -12.536 -6.404 1.00 1.25 N ATOM 1077 CD2 HIS A 68 -7.735 -13.216 -7.943 1.00 1.16 C ATOM 1078 CE1 HIS A 68 -9.315 -13.830 -6.559 1.00 1.03 C ATOM 1079 NE2 HIS A 68 -8.488 -14.267 -7.486 1.00 0.82 N ATOM 0 H HIS A 68 -7.193 -8.164 -7.895 1.00 0.29 H new ATOM 0 HA HIS A 68 -8.446 -10.445 -9.308 1.00 0.35 H new ATOM 0 HB2 HIS A 68 -6.571 -10.697 -7.517 1.00 0.37 H new ATOM 0 HB3 HIS A 68 -7.795 -10.224 -6.356 1.00 0.37 H new ATOM 0 HD2 HIS A 68 -6.971 -13.259 -8.705 1.00 1.16 H new ATOM 0 HE1 HIS A 68 -10.030 -14.432 -6.017 1.00 1.03 H new ATOM 0 HE2 HIS A 68 -8.419 -15.231 -7.811 1.00 0.82 H new ATOM 1088 N SER A 69 -10.077 -8.168 -8.145 1.00 0.33 N ATOM 1089 CA SER A 69 -11.383 -7.626 -7.759 1.00 0.37 C ATOM 1090 C SER A 69 -11.600 -7.745 -6.240 1.00 0.34 C ATOM 1091 O SER A 69 -12.723 -7.903 -5.764 1.00 0.54 O ATOM 1092 CB SER A 69 -12.504 -8.348 -8.529 1.00 0.47 C ATOM 1093 OG SER A 69 -13.760 -7.702 -8.357 1.00 1.12 O ATOM 0 H SER A 69 -9.462 -7.488 -8.593 1.00 0.33 H new ATOM 0 HA SER A 69 -11.408 -6.567 -8.017 1.00 0.37 H new ATOM 0 HB2 SER A 69 -12.254 -8.382 -9.589 1.00 0.47 H new ATOM 0 HB3 SER A 69 -12.575 -9.380 -8.186 1.00 0.47 H new ATOM 0 HG SER A 69 -13.898 -7.502 -7.408 1.00 1.12 H new ATOM 1099 N ILE A 70 -10.515 -7.647 -5.488 1.00 0.22 N ATOM 1100 CA ILE A 70 -10.574 -7.728 -4.034 1.00 0.21 C ATOM 1101 C ILE A 70 -10.762 -6.331 -3.444 1.00 0.19 C ATOM 1102 O ILE A 70 -10.328 -5.344 -4.034 1.00 0.20 O ATOM 1103 CB ILE A 70 -9.282 -8.371 -3.465 1.00 0.23 C ATOM 1104 CG1 ILE A 70 -9.056 -9.751 -4.087 1.00 0.30 C ATOM 1105 CG2 ILE A 70 -9.344 -8.488 -1.949 1.00 0.27 C ATOM 1106 CD1 ILE A 70 -7.780 -10.422 -3.625 1.00 0.36 C ATOM 0 H ILE A 70 -9.576 -7.510 -5.862 1.00 0.22 H new ATOM 0 HA ILE A 70 -11.422 -8.355 -3.758 1.00 0.21 H new ATOM 0 HB ILE A 70 -8.446 -7.721 -3.722 1.00 0.23 H new ATOM 0 HG12 ILE A 70 -9.903 -10.393 -3.844 1.00 0.30 H new ATOM 0 HG13 ILE A 70 -9.032 -9.652 -5.172 1.00 0.30 H new ATOM 0 HG21 ILE A 70 -8.424 -8.942 -1.581 1.00 0.27 H new ATOM 0 HG22 ILE A 70 -9.459 -7.496 -1.512 1.00 0.27 H new ATOM 0 HG23 ILE A 70 -10.194 -9.110 -1.666 1.00 0.27 H new ATOM 0 HD11 ILE A 70 -7.686 -11.395 -4.106 1.00 0.36 H new ATOM 0 HD12 ILE A 70 -6.925 -9.801 -3.892 1.00 0.36 H new ATOM 0 HD13 ILE A 70 -7.809 -10.554 -2.543 1.00 0.36 H new ATOM 1118 N SER A 71 -11.410 -6.245 -2.289 1.00 0.19 N ATOM 1119 CA SER A 71 -11.627 -4.962 -1.640 1.00 0.19 C ATOM 1120 C SER A 71 -10.480 -4.686 -0.676 1.00 0.17 C ATOM 1121 O SER A 71 -9.724 -5.594 -0.348 1.00 0.19 O ATOM 1122 CB SER A 71 -12.965 -4.970 -0.903 1.00 0.23 C ATOM 1123 OG SER A 71 -14.019 -5.344 -1.777 1.00 1.01 O ATOM 0 H SER A 71 -11.792 -7.046 -1.786 1.00 0.19 H new ATOM 0 HA SER A 71 -11.656 -4.171 -2.389 1.00 0.19 H new ATOM 0 HB2 SER A 71 -12.919 -5.664 -0.064 1.00 0.23 H new ATOM 0 HB3 SER A 71 -13.163 -3.981 -0.489 1.00 0.23 H new ATOM 0 HG SER A 71 -14.867 -5.345 -1.286 1.00 1.01 H new ATOM 1129 N ILE A 72 -10.342 -3.445 -0.233 1.00 0.15 N ATOM 1130 CA ILE A 72 -9.186 -3.044 0.561 1.00 0.14 C ATOM 1131 C ILE A 72 -9.584 -2.065 1.670 1.00 0.14 C ATOM 1132 O ILE A 72 -10.591 -1.364 1.570 1.00 0.16 O ATOM 1133 CB ILE A 72 -8.099 -2.396 -0.353 1.00 0.14 C ATOM 1134 CG1 ILE A 72 -7.499 -3.440 -1.298 1.00 0.16 C ATOM 1135 CG2 ILE A 72 -6.991 -1.720 0.447 1.00 0.14 C ATOM 1136 CD1 ILE A 72 -6.281 -2.953 -2.050 1.00 0.20 C ATOM 0 H ILE A 72 -11.014 -2.698 -0.409 1.00 0.15 H new ATOM 0 HA ILE A 72 -8.777 -3.940 1.028 1.00 0.14 H new ATOM 0 HB ILE A 72 -8.599 -1.622 -0.936 1.00 0.14 H new ATOM 0 HG12 ILE A 72 -7.229 -4.325 -0.722 1.00 0.16 H new ATOM 0 HG13 ILE A 72 -8.260 -3.746 -2.016 1.00 0.16 H new ATOM 0 HG21 ILE A 72 -6.262 -1.286 -0.237 1.00 0.14 H new ATOM 0 HG22 ILE A 72 -7.419 -0.933 1.068 1.00 0.14 H new ATOM 0 HG23 ILE A 72 -6.499 -2.457 1.082 1.00 0.14 H new ATOM 0 HD11 ILE A 72 -5.912 -3.747 -2.699 1.00 0.20 H new ATOM 0 HD12 ILE A 72 -6.549 -2.086 -2.654 1.00 0.20 H new ATOM 0 HD13 ILE A 72 -5.502 -2.674 -1.340 1.00 0.20 H new ATOM 1148 N ILE A 73 -8.795 -2.064 2.730 1.00 0.13 N ATOM 1149 CA ILE A 73 -8.902 -1.094 3.806 1.00 0.13 C ATOM 1150 C ILE A 73 -7.502 -0.636 4.186 1.00 0.13 C ATOM 1151 O ILE A 73 -6.723 -1.407 4.730 1.00 0.13 O ATOM 1152 CB ILE A 73 -9.612 -1.691 5.045 1.00 0.14 C ATOM 1153 CG1 ILE A 73 -11.110 -1.860 4.772 1.00 0.19 C ATOM 1154 CG2 ILE A 73 -9.376 -0.831 6.284 1.00 0.15 C ATOM 1155 CD1 ILE A 73 -11.836 -0.556 4.507 1.00 0.24 C ATOM 0 H ILE A 73 -8.051 -2.747 2.870 1.00 0.13 H new ATOM 0 HA ILE A 73 -9.501 -0.252 3.460 1.00 0.13 H new ATOM 0 HB ILE A 73 -9.185 -2.674 5.241 1.00 0.14 H new ATOM 0 HG12 ILE A 73 -11.241 -2.519 3.913 1.00 0.19 H new ATOM 0 HG13 ILE A 73 -11.572 -2.355 5.627 1.00 0.19 H new ATOM 0 HG21 ILE A 73 -9.887 -1.275 7.138 1.00 0.15 H new ATOM 0 HG22 ILE A 73 -8.307 -0.775 6.490 1.00 0.15 H new ATOM 0 HG23 ILE A 73 -9.765 0.172 6.110 1.00 0.15 H new ATOM 0 HD11 ILE A 73 -12.891 -0.758 4.323 1.00 0.24 H new ATOM 0 HD12 ILE A 73 -11.738 0.098 5.374 1.00 0.24 H new ATOM 0 HD13 ILE A 73 -11.402 -0.069 3.634 1.00 0.24 H new ATOM 1167 N PRO A 74 -7.137 0.599 3.854 1.00 0.17 N ATOM 1168 CA PRO A 74 -5.804 1.111 4.106 1.00 0.18 C ATOM 1169 C PRO A 74 -5.644 1.740 5.491 1.00 0.17 C ATOM 1170 O PRO A 74 -6.044 2.879 5.713 1.00 0.19 O ATOM 1171 CB PRO A 74 -5.616 2.166 3.004 1.00 0.23 C ATOM 1172 CG PRO A 74 -6.955 2.333 2.339 1.00 0.31 C ATOM 1173 CD PRO A 74 -7.963 1.596 3.181 1.00 0.23 C ATOM 0 HA PRO A 74 -5.062 0.313 4.090 1.00 0.18 H new ATOM 0 HB2 PRO A 74 -5.272 3.110 3.426 1.00 0.23 H new ATOM 0 HB3 PRO A 74 -4.863 1.845 2.284 1.00 0.23 H new ATOM 0 HG2 PRO A 74 -7.217 3.388 2.260 1.00 0.31 H new ATOM 0 HG3 PRO A 74 -6.934 1.933 1.325 1.00 0.31 H new ATOM 0 HD2 PRO A 74 -8.461 2.257 3.890 1.00 0.23 H new ATOM 0 HD3 PRO A 74 -8.742 1.136 2.573 1.00 0.23 H new ATOM 1181 N SER A 75 -5.067 0.979 6.420 1.00 0.16 N ATOM 1182 CA SER A 75 -4.658 1.501 7.725 1.00 0.17 C ATOM 1183 C SER A 75 -3.468 2.441 7.532 1.00 0.16 C ATOM 1184 O SER A 75 -3.165 3.292 8.368 1.00 0.20 O ATOM 1185 CB SER A 75 -4.287 0.339 8.654 1.00 0.20 C ATOM 1186 OG SER A 75 -3.939 0.792 9.953 1.00 1.19 O ATOM 0 H SER A 75 -4.870 -0.013 6.291 1.00 0.16 H new ATOM 0 HA SER A 75 -5.479 2.054 8.181 1.00 0.17 H new ATOM 0 HB2 SER A 75 -5.126 -0.353 8.723 1.00 0.20 H new ATOM 0 HB3 SER A 75 -3.451 -0.215 8.227 1.00 0.20 H new ATOM 0 HG SER A 75 -3.710 0.024 10.517 1.00 1.19 H new ATOM 1192 N CYS A 76 -2.815 2.253 6.397 1.00 0.17 N ATOM 1193 CA CYS A 76 -1.777 3.135 5.865 1.00 0.17 C ATOM 1194 C CYS A 76 -2.298 4.549 5.575 1.00 0.16 C ATOM 1195 O CYS A 76 -1.710 5.247 4.762 1.00 0.20 O ATOM 1196 CB CYS A 76 -1.127 2.528 4.625 1.00 0.25 C ATOM 1197 SG CYS A 76 -0.715 0.794 4.838 1.00 0.90 S ATOM 0 H CYS A 76 -2.997 1.451 5.793 1.00 0.17 H new ATOM 0 HA CYS A 76 -1.018 3.232 6.641 1.00 0.17 H new ATOM 0 HB2 CYS A 76 -1.802 2.635 3.776 1.00 0.25 H new ATOM 0 HB3 CYS A 76 -0.222 3.085 4.384 1.00 0.25 H new ATOM 0 HG CYS A 76 -1.247 0.354 5.940 1.00 0.90 H new ATOM 1203 N SER A 77 -3.459 4.902 6.147 1.00 0.20 N ATOM 1204 CA SER A 77 -4.238 6.099 5.791 1.00 0.25 C ATOM 1205 C SER A 77 -3.419 7.406 5.688 1.00 0.24 C ATOM 1206 O SER A 77 -3.955 8.426 5.259 1.00 0.26 O ATOM 1207 CB SER A 77 -5.346 6.295 6.830 1.00 0.34 C ATOM 1208 OG SER A 77 -6.083 5.101 7.038 1.00 0.71 O ATOM 0 H SER A 77 -3.893 4.351 6.887 1.00 0.20 H new ATOM 0 HA SER A 77 -4.631 5.911 4.792 1.00 0.25 H new ATOM 0 HB2 SER A 77 -4.908 6.622 7.773 1.00 0.34 H new ATOM 0 HB3 SER A 77 -6.019 7.086 6.500 1.00 0.34 H new ATOM 0 HG SER A 77 -6.024 4.537 6.239 1.00 0.71 H new ATOM 1214 N TYR A 78 -2.143 7.386 6.062 1.00 0.23 N ATOM 1215 CA TYR A 78 -1.234 8.456 5.661 1.00 0.24 C ATOM 1216 C TYR A 78 -1.240 8.543 4.133 1.00 0.20 C ATOM 1217 O TYR A 78 -1.398 9.618 3.555 1.00 0.21 O ATOM 1218 CB TYR A 78 0.188 8.188 6.188 1.00 0.27 C ATOM 1219 CG TYR A 78 1.295 8.481 5.188 1.00 0.24 C ATOM 1220 CD1 TYR A 78 1.746 9.782 4.997 1.00 0.24 C ATOM 1221 CD2 TYR A 78 1.891 7.466 4.449 1.00 0.26 C ATOM 1222 CE1 TYR A 78 2.755 10.067 4.099 1.00 0.25 C ATOM 1223 CE2 TYR A 78 2.902 7.742 3.548 1.00 0.27 C ATOM 1224 CZ TYR A 78 3.313 8.992 3.341 1.00 0.25 C ATOM 1225 OH TYR A 78 4.335 9.318 2.475 1.00 0.30 O ATOM 0 H TYR A 78 -1.720 6.654 6.633 1.00 0.23 H new ATOM 0 HA TYR A 78 -1.565 9.403 6.086 1.00 0.24 H new ATOM 0 HB2 TYR A 78 0.352 8.793 7.080 1.00 0.27 H new ATOM 0 HB3 TYR A 78 0.258 7.144 6.493 1.00 0.27 H new ATOM 0 HD1 TYR A 78 1.298 10.586 5.562 1.00 0.24 H new ATOM 0 HD2 TYR A 78 1.559 6.447 4.581 1.00 0.26 H new ATOM 0 HE1 TYR A 78 3.114 11.078 3.973 1.00 0.25 H new ATOM 0 HE2 TYR A 78 3.366 6.932 3.004 1.00 0.27 H new ATOM 0 HH TYR A 78 4.069 9.098 1.558 1.00 0.30 H new ATOM 1235 N VAL A 79 -1.098 7.382 3.499 1.00 0.18 N ATOM 1236 CA VAL A 79 -1.215 7.247 2.060 1.00 0.17 C ATOM 1237 C VAL A 79 -2.609 7.647 1.619 1.00 0.18 C ATOM 1238 O VAL A 79 -2.781 8.425 0.687 1.00 0.19 O ATOM 1239 CB VAL A 79 -0.956 5.788 1.609 1.00 0.18 C ATOM 1240 CG1 VAL A 79 -1.177 5.627 0.109 1.00 0.20 C ATOM 1241 CG2 VAL A 79 0.447 5.340 1.993 1.00 0.18 C ATOM 0 H VAL A 79 -0.897 6.505 3.979 1.00 0.18 H new ATOM 0 HA VAL A 79 -0.468 7.897 1.604 1.00 0.17 H new ATOM 0 HB VAL A 79 -1.673 5.151 2.127 1.00 0.18 H new ATOM 0 HG11 VAL A 79 -0.988 4.593 -0.178 1.00 0.20 H new ATOM 0 HG12 VAL A 79 -2.206 5.889 -0.137 1.00 0.20 H new ATOM 0 HG13 VAL A 79 -0.496 6.284 -0.432 1.00 0.20 H new ATOM 0 HG21 VAL A 79 0.603 4.312 1.665 1.00 0.18 H new ATOM 0 HG22 VAL A 79 1.180 5.989 1.514 1.00 0.18 H new ATOM 0 HG23 VAL A 79 0.564 5.397 3.075 1.00 0.18 H new ATOM 1251 N SER A 80 -3.598 7.127 2.322 1.00 0.20 N ATOM 1252 CA SER A 80 -4.994 7.347 1.971 1.00 0.25 C ATOM 1253 C SER A 80 -5.329 8.830 1.871 1.00 0.23 C ATOM 1254 O SER A 80 -5.941 9.275 0.908 1.00 0.23 O ATOM 1255 CB SER A 80 -5.903 6.702 3.008 1.00 0.36 C ATOM 1256 OG SER A 80 -5.594 5.332 3.177 1.00 0.99 O ATOM 0 H SER A 80 -3.461 6.544 3.147 1.00 0.20 H new ATOM 0 HA SER A 80 -5.156 6.892 0.994 1.00 0.25 H new ATOM 0 HB2 SER A 80 -5.798 7.221 3.961 1.00 0.36 H new ATOM 0 HB3 SER A 80 -6.943 6.808 2.700 1.00 0.36 H new ATOM 0 HG SER A 80 -5.556 4.895 2.301 1.00 0.99 H new ATOM 1262 N ASP A 81 -4.899 9.585 2.858 1.00 0.24 N ATOM 1263 CA ASP A 81 -5.295 10.979 2.983 1.00 0.25 C ATOM 1264 C ASP A 81 -4.686 11.835 1.876 1.00 0.25 C ATOM 1265 O ASP A 81 -5.374 12.654 1.275 1.00 0.27 O ATOM 1266 CB ASP A 81 -4.881 11.521 4.358 1.00 0.31 C ATOM 1267 CG ASP A 81 -5.218 12.989 4.551 1.00 0.38 C ATOM 1268 OD1 ASP A 81 -6.370 13.300 4.922 1.00 0.48 O ATOM 1269 OD2 ASP A 81 -4.345 13.844 4.305 1.00 0.47 O ATOM 0 H ASP A 81 -4.271 9.258 3.592 1.00 0.24 H new ATOM 0 HA ASP A 81 -6.379 11.030 2.886 1.00 0.25 H new ATOM 0 HB2 ASP A 81 -5.375 10.937 5.135 1.00 0.31 H new ATOM 0 HB3 ASP A 81 -3.808 11.382 4.488 1.00 0.31 H new ATOM 1274 N THR A 82 -3.392 11.679 1.629 1.00 0.23 N ATOM 1275 CA THR A 82 -2.737 12.466 0.589 1.00 0.25 C ATOM 1276 C THR A 82 -2.807 11.798 -0.796 1.00 0.22 C ATOM 1277 O THR A 82 -3.249 12.408 -1.773 1.00 0.23 O ATOM 1278 CB THR A 82 -1.270 12.810 0.949 1.00 0.28 C ATOM 1279 OG1 THR A 82 -0.644 13.504 -0.138 1.00 0.31 O ATOM 1280 CG2 THR A 82 -0.463 11.568 1.292 1.00 0.26 C ATOM 0 H THR A 82 -2.783 11.027 2.124 1.00 0.23 H new ATOM 0 HA THR A 82 -3.299 13.398 0.533 1.00 0.25 H new ATOM 0 HB THR A 82 -1.294 13.450 1.831 1.00 0.28 H new ATOM 0 HG1 THR A 82 0.282 13.718 0.101 1.00 0.31 H new ATOM 0 HG21 THR A 82 0.559 11.855 1.538 1.00 0.26 H new ATOM 0 HG22 THR A 82 -0.915 11.065 2.147 1.00 0.26 H new ATOM 0 HG23 THR A 82 -0.454 10.892 0.437 1.00 0.26 H new ATOM 1288 N PHE A 83 -2.375 10.545 -0.875 1.00 0.19 N ATOM 1289 CA PHE A 83 -2.177 9.873 -2.157 1.00 0.19 C ATOM 1290 C PHE A 83 -3.474 9.486 -2.845 1.00 0.19 C ATOM 1291 O PHE A 83 -3.576 9.578 -4.066 1.00 0.21 O ATOM 1292 CB PHE A 83 -1.314 8.637 -1.973 1.00 0.18 C ATOM 1293 CG PHE A 83 0.056 8.965 -1.443 1.00 0.80 C ATOM 1294 CD1 PHE A 83 0.851 9.915 -2.059 1.00 0.81 C ATOM 1295 CD2 PHE A 83 0.555 8.302 -0.333 1.00 1.54 C ATOM 1296 CE1 PHE A 83 2.117 10.201 -1.578 1.00 1.50 C ATOM 1297 CE2 PHE A 83 1.819 8.581 0.152 1.00 2.25 C ATOM 1298 CZ PHE A 83 2.575 9.613 -0.454 1.00 2.24 C ATOM 0 H PHE A 83 -2.154 9.970 -0.062 1.00 0.19 H new ATOM 0 HA PHE A 83 -1.677 10.594 -2.804 1.00 0.19 H new ATOM 0 HB2 PHE A 83 -1.810 7.950 -1.288 1.00 0.18 H new ATOM 0 HB3 PHE A 83 -1.217 8.120 -2.928 1.00 0.18 H new ATOM 0 HD1 PHE A 83 0.479 10.440 -2.926 1.00 0.81 H new ATOM 0 HD2 PHE A 83 -0.052 7.557 0.160 1.00 1.54 H new ATOM 0 HE1 PHE A 83 2.744 10.902 -2.108 1.00 1.50 H new ATOM 0 HE2 PHE A 83 2.224 8.020 0.981 1.00 2.25 H new ATOM 0 HZ PHE A 83 3.512 9.927 -0.019 1.00 2.24 H new ATOM 1308 N LEU A 84 -4.456 9.049 -2.083 1.00 0.18 N ATOM 1309 CA LEU A 84 -5.711 8.600 -2.672 1.00 0.19 C ATOM 1310 C LEU A 84 -6.460 9.724 -3.399 1.00 0.22 C ATOM 1311 O LEU A 84 -7.014 9.492 -4.466 1.00 0.26 O ATOM 1312 CB LEU A 84 -6.589 7.945 -1.620 1.00 0.20 C ATOM 1313 CG LEU A 84 -6.226 6.493 -1.319 1.00 0.25 C ATOM 1314 CD1 LEU A 84 -7.043 5.970 -0.155 1.00 0.35 C ATOM 1315 CD2 LEU A 84 -6.454 5.631 -2.547 1.00 0.34 C ATOM 0 H LEU A 84 -4.416 8.993 -1.065 1.00 0.18 H new ATOM 0 HA LEU A 84 -5.461 7.858 -3.430 1.00 0.19 H new ATOM 0 HB2 LEU A 84 -6.525 8.523 -0.698 1.00 0.20 H new ATOM 0 HB3 LEU A 84 -7.627 7.987 -1.951 1.00 0.20 H new ATOM 0 HG LEU A 84 -5.171 6.450 -1.048 1.00 0.25 H new ATOM 0 HD11 LEU A 84 -6.770 4.934 0.044 1.00 0.35 H new ATOM 0 HD12 LEU A 84 -6.844 6.574 0.730 1.00 0.35 H new ATOM 0 HD13 LEU A 84 -8.103 6.025 -0.401 1.00 0.35 H new ATOM 0 HD21 LEU A 84 -6.192 4.598 -2.320 1.00 0.34 H new ATOM 0 HD22 LEU A 84 -7.503 5.683 -2.839 1.00 0.34 H new ATOM 0 HD23 LEU A 84 -5.831 5.992 -3.366 1.00 0.34 H new ATOM 1327 N PRO A 85 -6.518 10.950 -2.845 1.00 0.22 N ATOM 1328 CA PRO A 85 -7.036 12.102 -3.588 1.00 0.26 C ATOM 1329 C PRO A 85 -6.154 12.448 -4.782 1.00 0.28 C ATOM 1330 O PRO A 85 -6.619 12.999 -5.780 1.00 0.33 O ATOM 1331 CB PRO A 85 -7.003 13.247 -2.578 1.00 0.28 C ATOM 1332 CG PRO A 85 -6.886 12.599 -1.248 1.00 0.30 C ATOM 1333 CD PRO A 85 -6.157 11.305 -1.468 1.00 0.22 C ATOM 0 HA PRO A 85 -8.030 11.903 -3.989 1.00 0.26 H new ATOM 0 HB2 PRO A 85 -6.160 13.912 -2.766 1.00 0.28 H new ATOM 0 HB3 PRO A 85 -7.907 13.852 -2.641 1.00 0.28 H new ATOM 0 HG2 PRO A 85 -6.342 13.237 -0.552 1.00 0.30 H new ATOM 0 HG3 PRO A 85 -7.870 12.421 -0.815 1.00 0.30 H new ATOM 0 HD2 PRO A 85 -5.080 11.424 -1.352 1.00 0.22 H new ATOM 0 HD3 PRO A 85 -6.471 10.539 -0.759 1.00 0.22 H new ATOM 1341 N ARG A 86 -4.875 12.126 -4.661 1.00 0.27 N ATOM 1342 CA ARG A 86 -3.905 12.402 -5.710 1.00 0.31 C ATOM 1343 C ARG A 86 -4.117 11.462 -6.900 1.00 0.35 C ATOM 1344 O ARG A 86 -3.922 11.851 -8.053 1.00 0.48 O ATOM 1345 CB ARG A 86 -2.493 12.265 -5.140 1.00 0.33 C ATOM 1346 CG ARG A 86 -1.385 12.590 -6.123 1.00 0.75 C ATOM 1347 CD ARG A 86 -0.030 12.533 -5.443 1.00 0.72 C ATOM 1348 NE ARG A 86 1.066 12.728 -6.387 1.00 1.43 N ATOM 1349 CZ ARG A 86 2.350 12.581 -6.079 1.00 1.69 C ATOM 1350 NH1 ARG A 86 2.714 12.346 -4.821 1.00 1.44 N ATOM 1351 NH2 ARG A 86 3.269 12.714 -7.026 1.00 2.56 N ATOM 0 H ARG A 86 -4.482 11.669 -3.838 1.00 0.27 H new ATOM 0 HA ARG A 86 -4.040 13.421 -6.071 1.00 0.31 H new ATOM 0 HB2 ARG A 86 -2.398 12.922 -4.275 1.00 0.33 H new ATOM 0 HB3 ARG A 86 -2.356 11.245 -4.782 1.00 0.33 H new ATOM 0 HG2 ARG A 86 -1.410 11.884 -6.953 1.00 0.75 H new ATOM 0 HG3 ARG A 86 -1.545 13.583 -6.543 1.00 0.75 H new ATOM 0 HD2 ARG A 86 0.019 13.298 -4.668 1.00 0.72 H new ATOM 0 HD3 ARG A 86 0.086 11.569 -4.947 1.00 0.72 H new ATOM 0 HE ARG A 86 0.831 12.994 -7.343 1.00 1.43 H new ATOM 0 HH11 ARG A 86 2.006 12.278 -4.090 1.00 1.44 H new ATOM 0 HH12 ARG A 86 3.701 12.234 -4.588 1.00 1.44 H new ATOM 0 HH21 ARG A 86 2.988 12.928 -7.983 1.00 2.56 H new ATOM 0 HH22 ARG A 86 4.257 12.603 -6.797 1.00 2.56 H new ATOM 1365 N ASN A 87 -4.518 10.229 -6.610 1.00 0.30 N ATOM 1366 CA ASN A 87 -4.871 9.262 -7.648 1.00 0.37 C ATOM 1367 C ASN A 87 -6.013 8.358 -7.171 1.00 0.34 C ATOM 1368 O ASN A 87 -5.796 7.274 -6.633 1.00 0.35 O ATOM 1369 CB ASN A 87 -3.645 8.435 -8.097 1.00 0.50 C ATOM 1370 CG ASN A 87 -2.879 7.784 -6.952 1.00 0.95 C ATOM 1371 OD1 ASN A 87 -3.132 6.642 -6.580 1.00 1.78 O ATOM 1372 ND2 ASN A 87 -1.912 8.503 -6.401 1.00 1.22 N ATOM 0 H ASN A 87 -4.608 9.872 -5.659 1.00 0.30 H new ATOM 0 HA ASN A 87 -5.217 9.816 -8.521 1.00 0.37 H new ATOM 0 HB2 ASN A 87 -3.977 7.658 -8.786 1.00 0.50 H new ATOM 0 HB3 ASN A 87 -2.966 9.083 -8.651 1.00 0.50 H new ATOM 0 HD21 ASN A 87 -1.352 8.110 -5.644 1.00 1.22 H new ATOM 0 HD22 ASN A 87 -1.727 9.449 -6.734 1.00 1.22 H new ATOM 1379 N PRO A 88 -7.263 8.818 -7.350 1.00 0.38 N ATOM 1380 CA PRO A 88 -8.462 8.127 -6.860 1.00 0.42 C ATOM 1381 C PRO A 88 -8.876 6.953 -7.745 1.00 0.49 C ATOM 1382 O PRO A 88 -10.044 6.824 -8.117 1.00 0.89 O ATOM 1383 CB PRO A 88 -9.547 9.221 -6.894 1.00 0.53 C ATOM 1384 CG PRO A 88 -8.855 10.484 -7.296 1.00 0.51 C ATOM 1385 CD PRO A 88 -7.619 10.064 -8.031 1.00 0.46 C ATOM 0 HA PRO A 88 -8.295 7.693 -5.874 1.00 0.42 H new ATOM 0 HB2 PRO A 88 -10.334 8.966 -7.603 1.00 0.53 H new ATOM 0 HB3 PRO A 88 -10.020 9.330 -5.918 1.00 0.53 H new ATOM 0 HG2 PRO A 88 -9.497 11.095 -7.930 1.00 0.51 H new ATOM 0 HG3 PRO A 88 -8.604 11.086 -6.423 1.00 0.51 H new ATOM 0 HD2 PRO A 88 -7.810 9.908 -9.093 1.00 0.46 H new ATOM 0 HD3 PRO A 88 -6.827 10.810 -7.956 1.00 0.46 H new ATOM 1393 N SER A 89 -7.937 6.072 -8.045 1.00 0.30 N ATOM 1394 CA SER A 89 -8.208 4.959 -8.944 1.00 0.36 C ATOM 1395 C SER A 89 -8.624 3.724 -8.158 1.00 0.34 C ATOM 1396 O SER A 89 -9.024 2.709 -8.731 1.00 0.42 O ATOM 1397 CB SER A 89 -6.969 4.651 -9.782 1.00 0.44 C ATOM 1398 OG SER A 89 -6.541 5.794 -10.503 1.00 1.37 O ATOM 0 H SER A 89 -6.984 6.104 -7.682 1.00 0.30 H new ATOM 0 HA SER A 89 -9.027 5.240 -9.606 1.00 0.36 H new ATOM 0 HB2 SER A 89 -6.165 4.305 -9.133 1.00 0.44 H new ATOM 0 HB3 SER A 89 -7.189 3.841 -10.477 1.00 0.44 H new ATOM 0 HG SER A 89 -5.746 5.570 -11.030 1.00 1.37 H new ATOM 1404 N TRP A 90 -8.551 3.828 -6.841 1.00 0.30 N ATOM 1405 CA TRP A 90 -8.720 2.671 -5.975 1.00 0.28 C ATOM 1406 C TRP A 90 -10.002 2.778 -5.159 1.00 0.32 C ATOM 1407 O TRP A 90 -10.223 2.006 -4.226 1.00 0.33 O ATOM 1408 CB TRP A 90 -7.509 2.560 -5.053 1.00 0.29 C ATOM 1409 CG TRP A 90 -6.241 3.017 -5.713 1.00 0.30 C ATOM 1410 CD1 TRP A 90 -5.561 4.168 -5.450 1.00 0.35 C ATOM 1411 CD2 TRP A 90 -5.522 2.355 -6.761 1.00 0.30 C ATOM 1412 NE1 TRP A 90 -4.459 4.260 -6.257 1.00 0.38 N ATOM 1413 CE2 TRP A 90 -4.410 3.158 -7.073 1.00 0.35 C ATOM 1414 CE3 TRP A 90 -5.707 1.159 -7.461 1.00 0.29 C ATOM 1415 CZ2 TRP A 90 -3.488 2.806 -8.056 1.00 0.39 C ATOM 1416 CZ3 TRP A 90 -4.792 0.810 -8.436 1.00 0.34 C ATOM 1417 CH2 TRP A 90 -3.694 1.630 -8.725 1.00 0.38 C ATOM 0 H TRP A 90 -8.376 4.703 -6.347 1.00 0.30 H new ATOM 0 HA TRP A 90 -8.797 1.775 -6.591 1.00 0.28 H new ATOM 0 HB2 TRP A 90 -7.683 3.155 -4.156 1.00 0.29 H new ATOM 0 HB3 TRP A 90 -7.395 1.525 -4.731 1.00 0.29 H new ATOM 0 HD1 TRP A 90 -5.850 4.902 -4.712 1.00 0.35 H new ATOM 0 HE1 TRP A 90 -3.784 5.024 -6.252 1.00 0.38 H new ATOM 0 HE3 TRP A 90 -6.550 0.519 -7.244 1.00 0.29 H new ATOM 0 HZ2 TRP A 90 -2.642 3.438 -8.282 1.00 0.39 H new ATOM 0 HZ3 TRP A 90 -4.926 -0.111 -8.984 1.00 0.34 H new ATOM 0 HH2 TRP A 90 -2.996 1.328 -9.491 1.00 0.38 H new ATOM 1428 N LYS A 91 -10.854 3.729 -5.531 1.00 0.37 N ATOM 1429 CA LYS A 91 -12.132 3.930 -4.851 1.00 0.43 C ATOM 1430 C LYS A 91 -12.993 2.651 -4.846 1.00 0.41 C ATOM 1431 O LYS A 91 -13.583 2.326 -3.820 1.00 0.42 O ATOM 1432 CB LYS A 91 -12.914 5.096 -5.480 1.00 0.55 C ATOM 1433 CG LYS A 91 -14.225 5.392 -4.763 1.00 1.20 C ATOM 1434 CD LYS A 91 -15.008 6.525 -5.415 1.00 1.38 C ATOM 1435 CE LYS A 91 -14.309 7.875 -5.281 1.00 1.83 C ATOM 1436 NZ LYS A 91 -15.150 8.977 -5.815 1.00 2.61 N ATOM 0 H LYS A 91 -10.683 4.375 -6.302 1.00 0.37 H new ATOM 0 HA LYS A 91 -11.903 4.179 -3.815 1.00 0.43 H new ATOM 0 HB2 LYS A 91 -12.291 5.991 -5.470 1.00 0.55 H new ATOM 0 HB3 LYS A 91 -13.122 4.864 -6.525 1.00 0.55 H new ATOM 0 HG2 LYS A 91 -14.839 4.492 -4.750 1.00 1.20 H new ATOM 0 HG3 LYS A 91 -14.017 5.650 -3.725 1.00 1.20 H new ATOM 0 HD2 LYS A 91 -15.155 6.299 -6.471 1.00 1.38 H new ATOM 0 HD3 LYS A 91 -15.997 6.586 -4.962 1.00 1.38 H new ATOM 0 HE2 LYS A 91 -14.080 8.065 -4.232 1.00 1.83 H new ATOM 0 HE3 LYS A 91 -13.359 7.849 -5.815 1.00 1.83 H new ATOM 0 HZ1 LYS A 91 -14.646 9.881 -5.709 1.00 2.61 H new ATOM 0 HZ2 LYS A 91 -15.347 8.807 -6.822 1.00 2.61 H new ATOM 0 HZ3 LYS A 91 -16.046 9.016 -5.289 1.00 2.61 H new ATOM 1450 N PRO A 92 -13.088 1.898 -5.975 1.00 0.41 N ATOM 1451 CA PRO A 92 -13.868 0.646 -6.030 1.00 0.42 C ATOM 1452 C PRO A 92 -13.402 -0.427 -5.043 1.00 0.38 C ATOM 1453 O PRO A 92 -14.083 -1.436 -4.850 1.00 0.48 O ATOM 1454 CB PRO A 92 -13.668 0.146 -7.468 1.00 0.46 C ATOM 1455 CG PRO A 92 -12.478 0.879 -7.974 1.00 0.69 C ATOM 1456 CD PRO A 92 -12.513 2.213 -7.295 1.00 0.43 C ATOM 0 HA PRO A 92 -14.905 0.838 -5.756 1.00 0.42 H new ATOM 0 HB2 PRO A 92 -13.506 -0.932 -7.491 1.00 0.46 H new ATOM 0 HB3 PRO A 92 -14.546 0.349 -8.081 1.00 0.46 H new ATOM 0 HG2 PRO A 92 -11.558 0.343 -7.740 1.00 0.69 H new ATOM 0 HG3 PRO A 92 -12.516 0.989 -9.058 1.00 0.69 H new ATOM 0 HD2 PRO A 92 -11.517 2.648 -7.208 1.00 0.43 H new ATOM 0 HD3 PRO A 92 -13.127 2.928 -7.842 1.00 0.43 H new ATOM 1464 N LEU A 93 -12.247 -0.219 -4.429 1.00 0.30 N ATOM 1465 CA LEU A 93 -11.684 -1.204 -3.512 1.00 0.26 C ATOM 1466 C LEU A 93 -11.932 -0.806 -2.065 1.00 0.22 C ATOM 1467 O LEU A 93 -12.186 -1.648 -1.206 1.00 0.21 O ATOM 1468 CB LEU A 93 -10.179 -1.316 -3.740 1.00 0.25 C ATOM 1469 CG LEU A 93 -9.755 -1.414 -5.198 1.00 0.25 C ATOM 1470 CD1 LEU A 93 -8.244 -1.272 -5.316 1.00 0.26 C ATOM 1471 CD2 LEU A 93 -10.219 -2.730 -5.801 1.00 0.26 C ATOM 0 H LEU A 93 -11.681 0.621 -4.547 1.00 0.30 H new ATOM 0 HA LEU A 93 -12.169 -2.161 -3.704 1.00 0.26 H new ATOM 0 HB2 LEU A 93 -9.694 -0.448 -3.294 1.00 0.25 H new ATOM 0 HB3 LEU A 93 -9.811 -2.195 -3.210 1.00 0.25 H new ATOM 0 HG LEU A 93 -10.224 -0.602 -5.753 1.00 0.25 H new ATOM 0 HD11 LEU A 93 -7.953 -1.344 -6.364 1.00 0.26 H new ATOM 0 HD12 LEU A 93 -7.937 -0.304 -4.920 1.00 0.26 H new ATOM 0 HD13 LEU A 93 -7.759 -2.066 -4.749 1.00 0.26 H new ATOM 0 HD21 LEU A 93 -9.907 -2.782 -6.844 1.00 0.26 H new ATOM 0 HD22 LEU A 93 -9.778 -3.559 -5.248 1.00 0.26 H new ATOM 0 HD23 LEU A 93 -11.306 -2.793 -5.744 1.00 0.26 H new ATOM 1483 N ILE A 94 -11.857 0.488 -1.815 1.00 0.27 N ATOM 1484 CA ILE A 94 -11.837 1.019 -0.460 1.00 0.22 C ATOM 1485 C ILE A 94 -12.929 2.063 -0.271 1.00 0.27 C ATOM 1486 O ILE A 94 -13.960 2.023 -0.940 1.00 0.36 O ATOM 1487 CB ILE A 94 -10.472 1.681 -0.182 1.00 0.25 C ATOM 1488 CG1 ILE A 94 -10.242 2.834 -1.159 1.00 0.39 C ATOM 1489 CG2 ILE A 94 -9.349 0.669 -0.305 1.00 0.27 C ATOM 1490 CD1 ILE A 94 -8.892 3.480 -1.013 1.00 0.75 C ATOM 0 H ILE A 94 -11.808 1.201 -2.542 1.00 0.27 H new ATOM 0 HA ILE A 94 -12.007 0.193 0.230 1.00 0.22 H new ATOM 0 HB ILE A 94 -10.479 2.068 0.837 1.00 0.25 H new ATOM 0 HG12 ILE A 94 -10.351 2.464 -2.178 1.00 0.39 H new ATOM 0 HG13 ILE A 94 -11.015 3.587 -1.009 1.00 0.39 H new ATOM 0 HG21 ILE A 94 -8.395 1.158 -0.105 1.00 0.27 H new ATOM 0 HG22 ILE A 94 -9.503 -0.135 0.415 1.00 0.27 H new ATOM 0 HG23 ILE A 94 -9.340 0.256 -1.314 1.00 0.27 H new ATOM 0 HD11 ILE A 94 -8.796 4.290 -1.736 1.00 0.75 H new ATOM 0 HD12 ILE A 94 -8.787 3.880 -0.004 1.00 0.75 H new ATOM 0 HD13 ILE A 94 -8.113 2.739 -1.192 1.00 0.75 H new ATOM 1502 N HIS A 95 -12.705 2.981 0.660 1.00 0.31 N ATOM 1503 CA HIS A 95 -13.547 4.155 0.784 1.00 0.43 C ATOM 1504 C HIS A 95 -13.310 5.055 -0.422 1.00 0.39 C ATOM 1505 O HIS A 95 -13.989 4.933 -1.438 1.00 0.55 O ATOM 1506 CB HIS A 95 -13.230 4.913 2.077 1.00 0.64 C ATOM 1507 CG HIS A 95 -14.383 5.026 3.022 1.00 1.05 C ATOM 1508 ND1 HIS A 95 -15.130 6.175 3.163 1.00 2.01 N ATOM 1509 CD2 HIS A 95 -14.901 4.135 3.897 1.00 1.22 C ATOM 1510 CE1 HIS A 95 -16.051 5.988 4.085 1.00 2.24 C ATOM 1511 NE2 HIS A 95 -15.936 4.758 4.547 1.00 1.70 N ATOM 0 H HIS A 95 -11.946 2.932 1.339 1.00 0.31 H new ATOM 0 HA HIS A 95 -14.593 3.849 0.821 1.00 0.43 H new ATOM 0 HB2 HIS A 95 -12.406 4.412 2.585 1.00 0.64 H new ATOM 0 HB3 HIS A 95 -12.885 5.915 1.822 1.00 0.64 H new ATOM 0 HD2 HIS A 95 -14.563 3.121 4.055 1.00 1.22 H new ATOM 0 HE1 HIS A 95 -16.778 6.718 4.408 1.00 2.24 H new ATOM 0 HE2 HIS A 95 -16.521 4.339 5.270 1.00 1.70 H new ATOM 1520 N SER A 96 -12.307 5.924 -0.306 1.00 0.41 N ATOM 1521 CA SER A 96 -11.855 6.789 -1.396 1.00 0.49 C ATOM 1522 C SER A 96 -10.547 7.452 -0.992 1.00 0.67 C ATOM 1523 O SER A 96 -9.537 7.333 -1.674 1.00 1.53 O ATOM 1524 CB SER A 96 -12.879 7.877 -1.722 1.00 0.51 C ATOM 1525 OG SER A 96 -14.084 7.336 -2.219 1.00 1.43 O ATOM 0 H SER A 96 -11.779 6.049 0.558 1.00 0.41 H new ATOM 0 HA SER A 96 -11.723 6.170 -2.283 1.00 0.49 H new ATOM 0 HB2 SER A 96 -13.086 8.461 -0.825 1.00 0.51 H new ATOM 0 HB3 SER A 96 -12.458 8.562 -2.458 1.00 0.51 H new ATOM 0 HG SER A 96 -14.200 6.426 -1.876 1.00 1.43 H new ATOM 1531 N GLU A 97 -10.604 8.151 0.130 1.00 0.58 N ATOM 1532 CA GLU A 97 -9.464 8.798 0.734 1.00 0.52 C ATOM 1533 C GLU A 97 -9.362 8.257 2.163 1.00 0.61 C ATOM 1534 O GLU A 97 -9.692 7.091 2.401 1.00 0.83 O ATOM 1535 CB GLU A 97 -9.710 10.315 0.708 1.00 0.47 C ATOM 1536 CG GLU A 97 -8.570 11.168 1.237 1.00 1.09 C ATOM 1537 CD GLU A 97 -9.074 12.429 1.904 1.00 1.52 C ATOM 1538 OE1 GLU A 97 -9.922 12.339 2.818 1.00 1.79 O ATOM 1539 OE2 GLU A 97 -8.599 13.518 1.526 1.00 1.89 O ATOM 0 H GLU A 97 -11.469 8.284 0.654 1.00 0.58 H new ATOM 0 HA GLU A 97 -8.530 8.602 0.208 1.00 0.52 H new ATOM 0 HB2 GLU A 97 -9.920 10.615 -0.319 1.00 0.47 H new ATOM 0 HB3 GLU A 97 -10.605 10.531 1.292 1.00 0.47 H new ATOM 0 HG2 GLU A 97 -7.984 10.589 1.950 1.00 1.09 H new ATOM 0 HG3 GLU A 97 -7.903 11.433 0.417 1.00 1.09 H new