USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 490 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 8 ASN :FLIP amide:sc= -0.634 F(o=-1.2,f=-0.63) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0427) USER MOD Single : A 17 SER OG : rot 180:sc= 0.14 USER MOD Single : A 19 ASN : amide:sc= -0.0308 X(o=-0.031,f=0) USER MOD Single : A 20 MET CE :methyl 151:sc= -0.0404 (180deg=-0.0571) USER MOD Single : A 24 THR OG1 : rot 95:sc= 1.16 USER MOD Single : A 29 ASN : amide:sc= -11.1! C(o=-11!,f=-24!) USER MOD Single : A 31 ASN : amide:sc= -0.763 X(o=-0.76,f=-1.3) USER MOD Single : A 33 HIS :FLIP no HE2:sc= -1.19 F(o=-2.5!,f=-1.2) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 44:sc= 0.427 USER MOD Single : A 43 MET CE :methyl -168:sc= -0.202 (180deg=-0.758) USER MOD Single : A 44 THR OG1 : rot -160:sc= 0.106 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 3:sc= 0.78 USER MOD Single : A 57 ASN : amide:sc= -1.96 K(o=-2,f=-19!) USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.0069) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 150:sc= 0 USER MOD Single : A 67 HIS :FLIP no HE2:sc= -0.552 F(o=-2,f=-0.55) USER MOD Single : A 69 THR OG1 : rot 14:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.288 -4.272 -5.558 1.00 0.00 N ATOM 90 CA GLY A 6 8.001 -4.864 -5.874 1.00 0.00 C ATOM 91 C GLY A 6 7.423 -4.347 -7.174 1.00 0.00 C ATOM 92 O GLY A 6 7.736 -3.237 -7.607 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.109 -5.947 -5.935 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.302 -4.658 -5.063 1.00 0.00 H new ATOM 96 N LYS A 7 6.569 -5.154 -7.795 1.00 0.00 N ATOM 97 CA LYS A 7 5.931 -4.787 -9.054 1.00 0.00 C ATOM 98 C LYS A 7 5.314 -3.388 -8.975 1.00 0.00 C ATOM 99 O LYS A 7 4.850 -2.963 -7.913 1.00 0.00 O ATOM 100 CB LYS A 7 4.885 -5.839 -9.414 1.00 0.00 C ATOM 101 CG LYS A 7 4.282 -5.644 -10.788 1.00 0.00 C ATOM 102 CD LYS A 7 3.475 -6.863 -11.215 1.00 0.00 C ATOM 103 CE LYS A 7 4.262 -7.739 -12.174 1.00 0.00 C ATOM 104 NZ LYS A 7 3.868 -7.506 -13.591 1.00 0.00 N ATOM 0 H LYS A 7 6.301 -6.073 -7.443 1.00 0.00 H new ATOM 0 HA LYS A 7 6.685 -4.756 -9.841 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.342 -6.827 -9.363 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.089 -5.818 -8.670 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.640 -4.763 -10.784 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.075 -5.458 -11.513 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.196 -7.443 -10.335 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.549 -6.540 -11.691 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.327 -7.540 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.104 -8.787 -11.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.428 -8.123 -14.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.857 -7.720 -13.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.043 -6.512 -13.841 1.00 0.00 H new ATOM 118 N ASN A 8 5.341 -2.668 -10.098 1.00 0.00 N ATOM 119 CA ASN A 8 4.817 -1.302 -10.157 1.00 0.00 C ATOM 120 C ASN A 8 3.451 -1.230 -10.843 1.00 0.00 C ATOM 121 O ASN A 8 2.742 -0.241 -10.716 1.00 0.00 O ATOM 122 CB ASN A 8 5.807 -0.393 -10.890 1.00 0.00 C ATOM 123 CG ASN A 8 6.801 0.261 -9.949 1.00 0.00 C ATOM 124 OD1 ASN A 8 6.516 1.497 -9.554 1.00 0.00 O flip ATOM 125 ND2 ASN A 8 7.814 -0.335 -9.585 1.00 0.00 N flip ATOM 0 H ASN A 8 5.721 -3.009 -10.981 1.00 0.00 H new ATOM 0 HA ASN A 8 4.687 -0.963 -9.129 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.347 -0.976 -11.636 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.257 0.380 -11.427 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.993 -1.284 -9.913 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.475 0.120 -8.955 1.00 0.00 H new ATOM 132 N ALA A 9 3.087 -2.271 -11.571 1.00 0.00 N ATOM 133 CA ALA A 9 1.806 -2.303 -12.268 1.00 0.00 C ATOM 134 C ALA A 9 1.276 -3.727 -12.312 1.00 0.00 C ATOM 135 O ALA A 9 2.043 -4.683 -12.325 1.00 0.00 O ATOM 136 CB ALA A 9 1.956 -1.750 -13.677 1.00 0.00 C ATOM 0 H ALA A 9 3.658 -3.107 -11.697 1.00 0.00 H new ATOM 0 HA ALA A 9 1.095 -1.679 -11.727 1.00 0.00 H new ATOM 0 HB1 ALA A 9 0.992 -1.780 -14.184 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.308 -0.720 -13.628 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.676 -2.353 -14.230 1.00 0.00 H new ATOM 142 N TRP A 10 -0.038 -3.862 -12.326 1.00 0.00 N ATOM 143 CA TRP A 10 -0.666 -5.172 -12.352 1.00 0.00 C ATOM 144 C TRP A 10 -1.796 -5.223 -13.377 1.00 0.00 C ATOM 145 O TRP A 10 -2.965 -5.343 -13.018 1.00 0.00 O ATOM 146 CB TRP A 10 -1.208 -5.516 -10.965 1.00 0.00 C ATOM 147 CG TRP A 10 -0.138 -5.815 -9.961 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.364 -7.042 -9.634 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.555 -4.865 -9.148 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.331 -6.911 -8.666 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.468 -5.583 -8.351 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.492 -3.479 -9.019 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.312 -4.955 -7.434 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.329 -2.853 -8.110 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.230 -3.591 -7.329 1.00 0.00 C ATOM 0 H TRP A 10 -0.692 -3.080 -12.320 1.00 0.00 H new ATOM 0 HA TRP A 10 0.088 -5.904 -12.641 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.812 -4.684 -10.603 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.870 -6.378 -11.046 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.048 -7.977 -10.071 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.861 -7.677 -8.250 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.198 -2.903 -9.618 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.004 -5.523 -6.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.287 -1.779 -8.001 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.872 -3.074 -6.631 1.00 0.00 H new ATOM 166 N PRO A 11 -1.465 -5.139 -14.673 1.00 0.00 N ATOM 167 CA PRO A 11 -2.469 -5.188 -15.737 1.00 0.00 C ATOM 168 C PRO A 11 -3.317 -6.451 -15.645 1.00 0.00 C ATOM 169 O PRO A 11 -4.506 -6.444 -15.972 1.00 0.00 O ATOM 170 CB PRO A 11 -1.641 -5.181 -17.031 1.00 0.00 C ATOM 171 CG PRO A 11 -0.243 -5.499 -16.613 1.00 0.00 C ATOM 172 CD PRO A 11 -0.103 -4.996 -15.205 1.00 0.00 C ATOM 0 HA PRO A 11 -3.172 -4.357 -15.679 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.016 -5.919 -17.740 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.692 -4.210 -17.524 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.056 -6.572 -16.664 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.480 -5.018 -17.272 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.618 -5.583 -14.635 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.236 -3.960 -15.177 1.00 0.00 H new ATOM 179 N GLU A 12 -2.694 -7.533 -15.189 1.00 0.00 N ATOM 180 CA GLU A 12 -3.380 -8.811 -15.042 1.00 0.00 C ATOM 181 C GLU A 12 -4.495 -8.736 -14.001 1.00 0.00 C ATOM 182 O GLU A 12 -5.327 -9.642 -13.912 1.00 0.00 O ATOM 183 CB GLU A 12 -2.385 -9.899 -14.662 1.00 0.00 C ATOM 184 CG GLU A 12 -1.589 -9.575 -13.416 1.00 0.00 C ATOM 185 CD GLU A 12 -0.151 -9.207 -13.722 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.066 -8.185 -14.406 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.757 -9.941 -13.277 1.00 0.00 O ATOM 0 H GLU A 12 -1.712 -7.550 -14.914 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.835 -9.055 -16.002 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.922 -10.835 -14.508 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.697 -10.059 -15.493 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.067 -8.750 -12.888 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.605 -10.434 -12.745 1.00 0.00 H new ATOM 194 N LEU A 13 -4.521 -7.661 -13.218 1.00 0.00 N ATOM 195 CA LEU A 13 -5.553 -7.495 -12.203 1.00 0.00 C ATOM 196 C LEU A 13 -6.829 -6.937 -12.825 1.00 0.00 C ATOM 197 O LEU A 13 -7.914 -7.071 -12.261 1.00 0.00 O ATOM 198 CB LEU A 13 -5.073 -6.580 -11.068 1.00 0.00 C ATOM 199 CG LEU A 13 -4.110 -7.235 -10.074 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.804 -6.291 -8.923 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.689 -8.542 -9.556 1.00 0.00 C ATOM 0 H LEU A 13 -3.845 -6.899 -13.267 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.767 -8.477 -11.780 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.584 -5.709 -11.505 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.943 -6.216 -10.522 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.176 -7.454 -10.592 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.118 -6.775 -8.228 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.346 -5.381 -9.311 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.729 -6.039 -8.404 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.992 -8.995 -8.851 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.637 -8.347 -9.055 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.854 -9.223 -10.391 1.00 0.00 H new ATOM 213 N VAL A 14 -6.694 -6.319 -13.996 1.00 0.00 N ATOM 214 CA VAL A 14 -7.840 -5.748 -14.693 1.00 0.00 C ATOM 215 C VAL A 14 -8.849 -6.835 -15.052 1.00 0.00 C ATOM 216 O VAL A 14 -8.577 -7.694 -15.890 1.00 0.00 O ATOM 217 CB VAL A 14 -7.403 -5.023 -15.980 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.585 -4.316 -16.629 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.275 -4.044 -15.685 1.00 0.00 C ATOM 0 H VAL A 14 -5.804 -6.202 -14.480 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.304 -5.028 -14.019 1.00 0.00 H new ATOM 0 HB VAL A 14 -7.030 -5.767 -16.684 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.253 -3.811 -17.536 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.353 -5.047 -16.881 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.996 -3.583 -15.935 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.979 -3.541 -16.606 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.616 -3.304 -14.961 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.421 -4.585 -15.277 1.00 0.00 H new ATOM 229 N GLY A 15 -10.010 -6.798 -14.408 1.00 0.00 N ATOM 230 CA GLY A 15 -11.033 -7.792 -14.669 1.00 0.00 C ATOM 231 C GLY A 15 -11.229 -8.741 -13.502 1.00 0.00 C ATOM 232 O GLY A 15 -12.102 -9.607 -13.538 1.00 0.00 O ATOM 0 H GLY A 15 -10.261 -6.098 -13.710 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.976 -7.290 -14.888 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.762 -8.363 -15.557 1.00 0.00 H new ATOM 236 N LYS A 16 -10.417 -8.574 -12.460 1.00 0.00 N ATOM 237 CA LYS A 16 -10.513 -9.421 -11.276 1.00 0.00 C ATOM 238 C LYS A 16 -11.221 -8.681 -10.146 1.00 0.00 C ATOM 239 O LYS A 16 -11.575 -7.513 -10.286 1.00 0.00 O ATOM 240 CB LYS A 16 -9.121 -9.860 -10.821 1.00 0.00 C ATOM 241 CG LYS A 16 -8.522 -10.969 -11.673 1.00 0.00 C ATOM 242 CD LYS A 16 -7.986 -12.106 -10.817 1.00 0.00 C ATOM 243 CE LYS A 16 -6.758 -12.745 -11.443 1.00 0.00 C ATOM 244 NZ LYS A 16 -7.037 -13.259 -12.813 1.00 0.00 N ATOM 0 H LYS A 16 -9.688 -7.862 -12.413 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.095 -10.306 -11.534 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.454 -8.998 -10.840 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.176 -10.198 -9.786 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.280 -11.353 -12.356 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.717 -10.563 -12.286 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.735 -11.729 -9.825 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.762 -12.860 -10.685 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.951 -12.014 -11.487 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.413 -13.564 -10.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.219 -13.805 -13.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.877 -13.872 -12.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.210 -12.459 -13.455 1.00 0.00 H new ATOM 258 N SER A 17 -11.427 -9.366 -9.025 1.00 0.00 N ATOM 259 CA SER A 17 -12.093 -8.758 -7.878 1.00 0.00 C ATOM 260 C SER A 17 -11.177 -7.746 -7.202 1.00 0.00 C ATOM 261 O SER A 17 -9.996 -8.015 -6.987 1.00 0.00 O ATOM 262 CB SER A 17 -12.516 -9.826 -6.868 1.00 0.00 C ATOM 263 OG SER A 17 -11.440 -10.179 -6.016 1.00 0.00 O ATOM 0 H SER A 17 -11.144 -10.336 -8.887 1.00 0.00 H new ATOM 0 HA SER A 17 -12.984 -8.244 -8.240 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.350 -9.456 -6.271 1.00 0.00 H new ATOM 0 HB3 SER A 17 -12.870 -10.711 -7.397 1.00 0.00 H new ATOM 0 HG SER A 17 -11.737 -10.862 -5.379 1.00 0.00 H new ATOM 269 N GLY A 18 -11.727 -6.586 -6.860 1.00 0.00 N ATOM 270 CA GLY A 18 -10.938 -5.559 -6.204 1.00 0.00 C ATOM 271 C GLY A 18 -10.155 -6.108 -5.027 1.00 0.00 C ATOM 272 O GLY A 18 -9.066 -5.622 -4.712 1.00 0.00 O ATOM 0 H GLY A 18 -12.703 -6.339 -7.025 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.249 -5.117 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.596 -4.761 -5.861 1.00 0.00 H new ATOM 276 N ASN A 19 -10.707 -7.134 -4.382 1.00 0.00 N ATOM 277 CA ASN A 19 -10.051 -7.757 -3.239 1.00 0.00 C ATOM 278 C ASN A 19 -8.830 -8.543 -3.692 1.00 0.00 C ATOM 279 O ASN A 19 -7.750 -8.421 -3.114 1.00 0.00 O ATOM 280 CB ASN A 19 -11.024 -8.681 -2.501 1.00 0.00 C ATOM 281 CG ASN A 19 -11.739 -7.978 -1.363 1.00 0.00 C ATOM 282 OD1 ASN A 19 -12.952 -7.768 -1.412 1.00 0.00 O ATOM 283 ND2 ASN A 19 -10.989 -7.609 -0.332 1.00 0.00 N ATOM 0 H ASN A 19 -11.605 -7.549 -4.632 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.730 -6.970 -2.557 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.760 -9.066 -3.206 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.479 -9.539 -2.109 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.414 -7.131 0.463 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.988 -7.804 -0.334 1.00 0.00 H new ATOM 290 N MET A 20 -9.007 -9.344 -4.736 1.00 0.00 N ATOM 291 CA MET A 20 -7.915 -10.139 -5.274 1.00 0.00 C ATOM 292 C MET A 20 -6.821 -9.221 -5.803 1.00 0.00 C ATOM 293 O MET A 20 -5.638 -9.555 -5.763 1.00 0.00 O ATOM 294 CB MET A 20 -8.420 -11.057 -6.390 1.00 0.00 C ATOM 295 CG MET A 20 -7.598 -12.325 -6.554 1.00 0.00 C ATOM 296 SD MET A 20 -8.190 -13.673 -5.512 1.00 0.00 S ATOM 297 CE MET A 20 -6.889 -13.749 -4.284 1.00 0.00 C ATOM 0 H MET A 20 -9.895 -9.459 -5.224 1.00 0.00 H new ATOM 0 HA MET A 20 -7.506 -10.760 -4.477 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.455 -11.329 -6.184 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.416 -10.507 -7.331 1.00 0.00 H new ATOM 0 HG2 MET A 20 -7.624 -12.639 -7.598 1.00 0.00 H new ATOM 0 HG3 MET A 20 -6.557 -12.113 -6.311 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.299 -14.114 -3.342 1.00 0.00 H new ATOM 0 HE2 MET A 20 -6.106 -14.426 -4.625 1.00 0.00 H new ATOM 0 HE3 MET A 20 -6.470 -12.754 -4.136 1.00 0.00 H new ATOM 307 N ALA A 21 -7.234 -8.053 -6.288 1.00 0.00 N ATOM 308 CA ALA A 21 -6.300 -7.070 -6.815 1.00 0.00 C ATOM 309 C ALA A 21 -5.430 -6.506 -5.699 1.00 0.00 C ATOM 310 O ALA A 21 -4.212 -6.689 -5.696 1.00 0.00 O ATOM 311 CB ALA A 21 -7.054 -5.953 -7.519 1.00 0.00 C ATOM 0 H ALA A 21 -8.212 -7.767 -6.326 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.650 -7.562 -7.539 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.344 -5.224 -7.909 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.636 -6.369 -8.342 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.724 -5.464 -6.812 1.00 0.00 H new ATOM 317 N ALA A 22 -6.063 -5.836 -4.738 1.00 0.00 N ATOM 318 CA ALA A 22 -5.340 -5.257 -3.611 1.00 0.00 C ATOM 319 C ALA A 22 -4.452 -6.303 -2.945 1.00 0.00 C ATOM 320 O ALA A 22 -3.324 -6.015 -2.542 1.00 0.00 O ATOM 321 CB ALA A 22 -6.314 -4.667 -2.601 1.00 0.00 C ATOM 0 H ALA A 22 -7.071 -5.682 -4.718 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.703 -4.457 -3.988 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.758 -4.239 -1.767 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.907 -3.888 -3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.975 -5.451 -2.232 1.00 0.00 H new ATOM 327 N ALA A 23 -4.972 -7.522 -2.835 1.00 0.00 N ATOM 328 CA ALA A 23 -4.229 -8.615 -2.224 1.00 0.00 C ATOM 329 C ALA A 23 -2.996 -8.956 -3.050 1.00 0.00 C ATOM 330 O ALA A 23 -1.907 -9.147 -2.509 1.00 0.00 O ATOM 331 CB ALA A 23 -5.120 -9.839 -2.068 1.00 0.00 C ATOM 0 H ALA A 23 -5.904 -7.776 -3.161 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.900 -8.296 -1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.550 -10.648 -1.610 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.972 -9.591 -1.435 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.477 -10.156 -3.048 1.00 0.00 H new ATOM 337 N THR A 24 -3.171 -9.025 -4.365 1.00 0.00 N ATOM 338 CA THR A 24 -2.071 -9.342 -5.267 1.00 0.00 C ATOM 339 C THR A 24 -0.955 -8.308 -5.142 1.00 0.00 C ATOM 340 O THR A 24 0.224 -8.655 -5.117 1.00 0.00 O ATOM 341 CB THR A 24 -2.568 -9.403 -6.713 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.575 -10.391 -6.855 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.474 -9.719 -7.712 1.00 0.00 C ATOM 0 H THR A 24 -4.065 -8.866 -4.830 1.00 0.00 H new ATOM 0 HA THR A 24 -1.673 -10.318 -4.988 1.00 0.00 H new ATOM 0 HB THR A 24 -2.956 -8.407 -6.926 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.458 -9.972 -6.775 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.896 -9.747 -8.717 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.703 -8.950 -7.663 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.035 -10.688 -7.476 1.00 0.00 H new ATOM 351 N VAL A 25 -1.337 -7.037 -5.063 1.00 0.00 N ATOM 352 CA VAL A 25 -0.367 -5.955 -4.941 1.00 0.00 C ATOM 353 C VAL A 25 0.405 -6.047 -3.631 1.00 0.00 C ATOM 354 O VAL A 25 1.635 -6.034 -3.626 1.00 0.00 O ATOM 355 CB VAL A 25 -1.044 -4.574 -5.030 1.00 0.00 C ATOM 356 CG1 VAL A 25 -0.001 -3.471 -5.126 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.997 -4.523 -6.215 1.00 0.00 C ATOM 0 H VAL A 25 -2.310 -6.732 -5.081 1.00 0.00 H new ATOM 0 HA VAL A 25 0.327 -6.064 -5.775 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.623 -4.414 -4.120 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.499 -2.504 -5.188 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.636 -3.495 -4.242 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.608 -3.623 -6.017 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.466 -3.540 -6.262 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.443 -4.705 -7.136 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.766 -5.287 -6.097 1.00 0.00 H new ATOM 367 N GLU A 26 -0.317 -6.129 -2.519 1.00 0.00 N ATOM 368 CA GLU A 26 0.321 -6.213 -1.210 1.00 0.00 C ATOM 369 C GLU A 26 1.095 -7.520 -1.052 1.00 0.00 C ATOM 370 O GLU A 26 2.091 -7.574 -0.331 1.00 0.00 O ATOM 371 CB GLU A 26 -0.723 -6.084 -0.101 1.00 0.00 C ATOM 372 CG GLU A 26 -1.707 -4.948 -0.330 1.00 0.00 C ATOM 373 CD GLU A 26 -1.797 -4.006 0.855 1.00 0.00 C ATOM 374 OE1 GLU A 26 -1.646 -4.477 2.002 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.020 -2.796 0.635 1.00 0.00 O ATOM 0 H GLU A 26 -1.337 -6.139 -2.497 1.00 0.00 H new ATOM 0 HA GLU A 26 1.030 -5.389 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.274 -7.021 -0.019 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.215 -5.929 0.851 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.407 -4.386 -1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.694 -5.363 -0.535 1.00 0.00 H new ATOM 382 N ARG A 27 0.636 -8.571 -1.725 1.00 0.00 N ATOM 383 CA ARG A 27 1.297 -9.871 -1.648 1.00 0.00 C ATOM 384 C ARG A 27 2.569 -9.886 -2.489 1.00 0.00 C ATOM 385 O ARG A 27 3.648 -10.209 -1.993 1.00 0.00 O ATOM 386 CB ARG A 27 0.353 -10.982 -2.113 1.00 0.00 C ATOM 387 CG ARG A 27 0.749 -12.363 -1.612 1.00 0.00 C ATOM 388 CD ARG A 27 0.829 -13.372 -2.746 1.00 0.00 C ATOM 389 NE ARG A 27 2.009 -13.164 -3.582 1.00 0.00 N ATOM 390 CZ ARG A 27 3.254 -13.412 -3.181 1.00 0.00 C ATOM 391 NH1 ARG A 27 3.485 -13.879 -1.960 1.00 0.00 N ATOM 392 NH2 ARG A 27 4.271 -13.193 -4.003 1.00 0.00 N ATOM 0 H ARG A 27 -0.187 -8.549 -2.327 1.00 0.00 H new ATOM 0 HA ARG A 27 1.567 -10.048 -0.607 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.657 -10.756 -1.772 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.326 -10.993 -3.203 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.714 -12.304 -1.109 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.024 -12.703 -0.873 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.851 -14.380 -2.333 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.068 -13.298 -3.361 1.00 0.00 H new ATOM 0 HE ARG A 27 1.871 -12.808 -4.528 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.706 -14.050 -1.324 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.441 -14.067 -1.658 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.099 -12.835 -4.942 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.225 -13.383 -3.696 1.00 0.00 H new ATOM 406 N GLU A 28 2.437 -9.537 -3.765 1.00 0.00 N ATOM 407 CA GLU A 28 3.578 -9.510 -4.671 1.00 0.00 C ATOM 408 C GLU A 28 4.553 -8.408 -4.279 1.00 0.00 C ATOM 409 O GLU A 28 5.769 -8.598 -4.317 1.00 0.00 O ATOM 410 CB GLU A 28 3.113 -9.304 -6.114 1.00 0.00 C ATOM 411 CG GLU A 28 2.219 -10.420 -6.629 1.00 0.00 C ATOM 412 CD GLU A 28 2.158 -10.462 -8.143 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.495 -9.584 -8.734 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.776 -11.370 -8.738 1.00 0.00 O ATOM 0 H GLU A 28 1.551 -9.269 -4.194 1.00 0.00 H new ATOM 0 HA GLU A 28 4.089 -10.470 -4.598 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.576 -8.358 -6.182 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.987 -9.222 -6.760 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.586 -11.376 -6.257 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.213 -10.288 -6.231 1.00 0.00 H new ATOM 421 N ASN A 29 4.011 -7.257 -3.901 1.00 0.00 N ATOM 422 CA ASN A 29 4.831 -6.120 -3.503 1.00 0.00 C ATOM 423 C ASN A 29 4.612 -5.774 -2.034 1.00 0.00 C ATOM 424 O ASN A 29 3.875 -4.843 -1.705 1.00 0.00 O ATOM 425 CB ASN A 29 4.515 -4.912 -4.384 1.00 0.00 C ATOM 426 CG ASN A 29 5.379 -3.714 -4.044 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.884 -3.597 -2.924 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.564 -2.825 -5.016 1.00 0.00 N ATOM 0 H ASN A 29 3.006 -7.086 -3.862 1.00 0.00 H new ATOM 0 HA ASN A 29 5.878 -6.392 -3.633 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.663 -5.179 -5.430 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.465 -4.645 -4.268 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.145 -2.003 -4.851 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.125 -2.966 -5.926 1.00 0.00 H new ATOM 435 N ARG A 30 5.272 -6.521 -1.156 1.00 0.00 N ATOM 436 CA ARG A 30 5.163 -6.295 0.280 1.00 0.00 C ATOM 437 C ARG A 30 5.735 -4.936 0.686 1.00 0.00 C ATOM 438 O ARG A 30 5.630 -4.539 1.847 1.00 0.00 O ATOM 439 CB ARG A 30 5.884 -7.410 1.043 1.00 0.00 C ATOM 440 CG ARG A 30 5.507 -7.485 2.513 1.00 0.00 C ATOM 441 CD ARG A 30 6.287 -8.573 3.233 1.00 0.00 C ATOM 442 NE ARG A 30 5.517 -9.173 4.320 1.00 0.00 N ATOM 443 CZ ARG A 30 4.566 -10.086 4.140 1.00 0.00 C ATOM 444 NH1 ARG A 30 4.263 -10.506 2.918 1.00 0.00 N ATOM 445 NH2 ARG A 30 3.917 -10.582 5.184 1.00 0.00 N ATOM 0 H ARG A 30 5.890 -7.290 -1.415 1.00 0.00 H new ATOM 0 HA ARG A 30 4.103 -6.301 0.535 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.660 -8.366 0.570 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.960 -7.258 0.960 1.00 0.00 H new ATOM 0 HG2 ARG A 30 5.699 -6.523 2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.439 -7.679 2.606 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.571 -9.347 2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.210 -8.153 3.632 1.00 0.00 H new ATOM 0 HE ARG A 30 5.721 -8.874 5.274 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.760 -10.129 2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.533 -11.206 2.786 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.147 -10.264 6.125 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.188 -11.282 5.046 1.00 0.00 H new ATOM 459 N ASN A 31 6.337 -4.220 -0.264 1.00 0.00 N ATOM 460 CA ASN A 31 6.913 -2.912 0.024 1.00 0.00 C ATOM 461 C ASN A 31 5.917 -1.791 -0.270 1.00 0.00 C ATOM 462 O ASN A 31 6.225 -0.614 -0.079 1.00 0.00 O ATOM 463 CB ASN A 31 8.188 -2.709 -0.793 1.00 0.00 C ATOM 464 CG ASN A 31 8.845 -1.367 -0.528 1.00 0.00 C ATOM 465 OD1 ASN A 31 8.560 -0.380 -1.206 1.00 0.00 O ATOM 466 ND2 ASN A 31 9.728 -1.326 0.463 1.00 0.00 N ATOM 0 H ASN A 31 6.437 -4.524 -1.233 1.00 0.00 H new ATOM 0 HA ASN A 31 7.157 -2.877 1.086 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.894 -3.507 -0.562 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.952 -2.790 -1.854 1.00 0.00 H new ATOM 0 HD21 ASN A 31 10.201 -0.451 0.689 1.00 0.00 H new ATOM 0 HD22 ASN A 31 9.933 -2.170 0.999 1.00 0.00 H new ATOM 473 N VAL A 32 4.726 -2.155 -0.739 1.00 0.00 N ATOM 474 CA VAL A 32 3.705 -1.168 -1.059 1.00 0.00 C ATOM 475 C VAL A 32 2.323 -1.628 -0.613 1.00 0.00 C ATOM 476 O VAL A 32 2.141 -2.771 -0.192 1.00 0.00 O ATOM 477 CB VAL A 32 3.685 -0.862 -2.571 1.00 0.00 C ATOM 478 CG1 VAL A 32 5.098 -0.603 -3.072 1.00 0.00 C ATOM 479 CG2 VAL A 32 3.039 -1.999 -3.352 1.00 0.00 C ATOM 0 H VAL A 32 4.447 -3.122 -0.904 1.00 0.00 H new ATOM 0 HA VAL A 32 3.960 -0.258 -0.515 1.00 0.00 H new ATOM 0 HB VAL A 32 3.086 0.034 -2.731 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.072 -0.388 -4.140 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.522 0.249 -2.541 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.714 -1.484 -2.894 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.039 -1.756 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.602 -2.918 -3.190 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.013 -2.138 -3.011 1.00 0.00 H new ATOM 489 N HIS A 33 1.352 -0.727 -0.707 1.00 0.00 N ATOM 490 CA HIS A 33 -0.018 -1.038 -0.318 1.00 0.00 C ATOM 491 C HIS A 33 -1.010 -0.493 -1.350 1.00 0.00 C ATOM 492 O HIS A 33 -0.847 0.617 -1.862 1.00 0.00 O ATOM 493 CB HIS A 33 -0.302 -0.495 1.095 1.00 0.00 C ATOM 494 CG HIS A 33 -1.243 0.670 1.156 1.00 0.00 C ATOM 495 ND1 HIS A 33 -1.059 1.979 0.859 1.00 0.00 N flip ATOM 496 CD2 HIS A 33 -2.548 0.559 1.588 1.00 0.00 C flip ATOM 497 CE1 HIS A 33 -2.243 2.625 1.115 1.00 0.00 C flip ATOM 498 NE2 HIS A 33 -3.125 1.745 1.554 1.00 0.00 N flip ATOM 0 H HIS A 33 1.488 0.224 -1.049 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.145 -2.120 -0.291 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.711 -1.303 1.702 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.644 -0.201 1.550 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -0.201 2.405 0.510 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.024 -0.357 1.905 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -2.424 3.681 0.979 1.00 0.00 H new ATOM 507 N ALA A 34 -2.019 -1.297 -1.671 1.00 0.00 N ATOM 508 CA ALA A 34 -3.020 -0.908 -2.655 1.00 0.00 C ATOM 509 C ALA A 34 -4.328 -0.494 -1.996 1.00 0.00 C ATOM 510 O ALA A 34 -4.842 -1.184 -1.115 1.00 0.00 O ATOM 511 CB ALA A 34 -3.264 -2.047 -3.636 1.00 0.00 C ATOM 0 H ALA A 34 -2.164 -2.221 -1.264 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.633 -0.044 -3.195 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.014 -1.744 -4.366 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.334 -2.290 -4.150 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.619 -2.924 -3.094 1.00 0.00 H new ATOM 517 N ILE A 35 -4.869 0.636 -2.444 1.00 0.00 N ATOM 518 CA ILE A 35 -6.129 1.147 -1.917 1.00 0.00 C ATOM 519 C ILE A 35 -7.269 0.849 -2.882 1.00 0.00 C ATOM 520 O ILE A 35 -7.253 1.288 -4.033 1.00 0.00 O ATOM 521 CB ILE A 35 -6.068 2.666 -1.674 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.837 3.024 -0.843 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.337 3.143 -0.982 1.00 0.00 C ATOM 524 CD1 ILE A 35 -4.645 4.514 -0.657 1.00 0.00 C ATOM 0 H ILE A 35 -4.452 1.216 -3.173 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.305 0.646 -0.965 1.00 0.00 H new ATOM 0 HB ILE A 35 -5.991 3.169 -2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.920 2.552 0.136 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.951 2.609 -1.324 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.279 4.219 -0.817 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.200 2.918 -1.609 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.442 2.634 -0.024 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.753 4.694 -0.058 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.530 4.990 -1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.514 4.932 -0.149 1.00 0.00 H new ATOM 536 N VAL A 36 -8.256 0.095 -2.417 1.00 0.00 N ATOM 537 CA VAL A 36 -9.389 -0.258 -3.253 1.00 0.00 C ATOM 538 C VAL A 36 -10.476 0.808 -3.190 1.00 0.00 C ATOM 539 O VAL A 36 -11.075 1.049 -2.142 1.00 0.00 O ATOM 540 CB VAL A 36 -9.978 -1.620 -2.840 1.00 0.00 C ATOM 541 CG1 VAL A 36 -11.167 -1.990 -3.716 1.00 0.00 C ATOM 542 CG2 VAL A 36 -8.907 -2.701 -2.898 1.00 0.00 C ATOM 0 H VAL A 36 -8.293 -0.281 -1.470 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.024 -0.326 -4.278 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.333 -1.540 -1.813 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.563 -2.956 -3.403 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.942 -1.230 -3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -10.848 -2.049 -4.757 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.339 -3.657 -2.603 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.520 -2.775 -3.914 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.094 -2.445 -2.218 1.00 0.00 H new ATOM 552 N LEU A 37 -10.719 1.440 -4.330 1.00 0.00 N ATOM 553 CA LEU A 37 -11.729 2.483 -4.441 1.00 0.00 C ATOM 554 C LEU A 37 -12.495 2.325 -5.745 1.00 0.00 C ATOM 555 O LEU A 37 -11.995 1.728 -6.695 1.00 0.00 O ATOM 556 CB LEU A 37 -11.086 3.871 -4.366 1.00 0.00 C ATOM 557 CG LEU A 37 -9.651 3.959 -4.898 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.625 4.609 -6.273 1.00 0.00 C ATOM 559 CD2 LEU A 37 -8.766 4.725 -3.922 1.00 0.00 C ATOM 0 H LEU A 37 -10.224 1.245 -5.200 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.424 2.385 -3.607 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.707 4.571 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.091 4.200 -3.327 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.259 2.947 -4.995 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.597 4.661 -6.631 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.221 4.017 -6.967 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.038 5.616 -6.207 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.751 4.778 -4.316 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.157 5.734 -3.791 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.756 4.212 -2.960 1.00 0.00 H new ATOM 571 N LYS A 38 -13.713 2.844 -5.790 1.00 0.00 N ATOM 572 CA LYS A 38 -14.536 2.729 -6.988 1.00 0.00 C ATOM 573 C LYS A 38 -14.321 3.903 -7.937 1.00 0.00 C ATOM 574 O LYS A 38 -13.990 5.015 -7.516 1.00 0.00 O ATOM 575 CB LYS A 38 -16.014 2.631 -6.606 1.00 0.00 C ATOM 576 CG LYS A 38 -16.489 3.769 -5.715 1.00 0.00 C ATOM 577 CD LYS A 38 -17.568 4.602 -6.391 1.00 0.00 C ATOM 578 CE LYS A 38 -18.941 4.327 -5.796 1.00 0.00 C ATOM 579 NZ LYS A 38 -19.404 2.939 -6.079 1.00 0.00 N ATOM 0 H LYS A 38 -14.152 3.346 -5.018 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.234 1.820 -7.508 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.615 2.617 -7.515 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.187 1.684 -6.095 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -16.876 3.362 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.644 4.408 -5.459 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -17.331 5.661 -6.286 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -17.583 4.383 -7.459 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -18.907 4.485 -4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -19.661 5.039 -6.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -20.343 2.793 -5.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -19.461 2.795 -7.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -18.731 2.259 -5.671 1.00 0.00 H new ATOM 593 N GLU A 39 -14.523 3.644 -9.227 1.00 0.00 N ATOM 594 CA GLU A 39 -14.363 4.665 -10.260 1.00 0.00 C ATOM 595 C GLU A 39 -15.049 5.965 -9.860 1.00 0.00 C ATOM 596 O GLU A 39 -16.274 6.027 -9.744 1.00 0.00 O ATOM 597 CB GLU A 39 -14.930 4.165 -11.591 1.00 0.00 C ATOM 598 CG GLU A 39 -14.299 4.824 -12.807 1.00 0.00 C ATOM 599 CD GLU A 39 -15.188 4.750 -14.033 1.00 0.00 C ATOM 600 OE1 GLU A 39 -15.228 3.678 -14.673 1.00 0.00 O ATOM 601 OE2 GLU A 39 -15.844 5.763 -14.353 1.00 0.00 O ATOM 0 H GLU A 39 -14.800 2.729 -9.584 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.297 4.862 -10.375 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -14.785 3.087 -11.656 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -16.005 4.343 -11.608 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -14.084 5.868 -12.580 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.346 4.342 -13.024 1.00 0.00 H new ATOM 608 N GLY A 40 -14.250 7.003 -9.646 1.00 0.00 N ATOM 609 CA GLY A 40 -14.791 8.289 -9.260 1.00 0.00 C ATOM 610 C GLY A 40 -14.380 8.696 -7.857 1.00 0.00 C ATOM 611 O GLY A 40 -14.727 9.783 -7.395 1.00 0.00 O ATOM 0 H GLY A 40 -13.234 6.975 -9.734 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.456 9.047 -9.967 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.879 8.255 -9.321 1.00 0.00 H new ATOM 615 N SER A 41 -13.638 7.825 -7.174 1.00 0.00 N ATOM 616 CA SER A 41 -13.186 8.115 -5.818 1.00 0.00 C ATOM 617 C SER A 41 -12.082 9.170 -5.828 1.00 0.00 C ATOM 618 O SER A 41 -11.879 9.860 -6.826 1.00 0.00 O ATOM 619 CB SER A 41 -12.688 6.835 -5.144 1.00 0.00 C ATOM 620 OG SER A 41 -12.311 7.078 -3.800 1.00 0.00 O ATOM 0 H SER A 41 -13.340 6.919 -7.536 1.00 0.00 H new ATOM 0 HA SER A 41 -14.030 8.509 -5.252 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.471 6.077 -5.174 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.837 6.437 -5.697 1.00 0.00 H new ATOM 0 HG SER A 41 -12.985 7.644 -3.368 1.00 0.00 H new ATOM 626 N ALA A 42 -11.369 9.285 -4.712 1.00 0.00 N ATOM 627 CA ALA A 42 -10.283 10.247 -4.591 1.00 0.00 C ATOM 628 C ALA A 42 -8.978 9.624 -5.058 1.00 0.00 C ATOM 629 O ALA A 42 -8.336 8.872 -4.325 1.00 0.00 O ATOM 630 CB ALA A 42 -10.160 10.730 -3.153 1.00 0.00 C ATOM 0 H ALA A 42 -11.526 8.721 -3.877 1.00 0.00 H new ATOM 0 HA ALA A 42 -10.504 11.107 -5.224 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -9.344 11.449 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.092 11.207 -2.848 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -9.956 9.881 -2.500 1.00 0.00 H new ATOM 636 N MET A 43 -8.601 9.923 -6.291 1.00 0.00 N ATOM 637 CA MET A 43 -7.383 9.377 -6.864 1.00 0.00 C ATOM 638 C MET A 43 -6.426 10.475 -7.278 1.00 0.00 C ATOM 639 O MET A 43 -6.538 11.044 -8.364 1.00 0.00 O ATOM 640 CB MET A 43 -7.707 8.468 -8.059 1.00 0.00 C ATOM 641 CG MET A 43 -9.139 8.592 -8.562 1.00 0.00 C ATOM 642 SD MET A 43 -9.583 7.286 -9.725 1.00 0.00 S ATOM 643 CE MET A 43 -8.067 7.133 -10.665 1.00 0.00 C ATOM 0 H MET A 43 -9.122 10.541 -6.914 1.00 0.00 H new ATOM 0 HA MET A 43 -6.894 8.780 -6.094 1.00 0.00 H new ATOM 0 HB2 MET A 43 -7.024 8.702 -8.876 1.00 0.00 H new ATOM 0 HB3 MET A 43 -7.521 7.432 -7.775 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.822 8.564 -7.713 1.00 0.00 H new ATOM 0 HG3 MET A 43 -9.268 9.561 -9.044 1.00 0.00 H new ATOM 0 HE1 MET A 43 -8.248 6.524 -11.551 1.00 0.00 H new ATOM 0 HE2 MET A 43 -7.725 8.123 -10.968 1.00 0.00 H new ATOM 0 HE3 MET A 43 -7.303 6.659 -10.049 1.00 0.00 H new ATOM 653 N THR A 44 -5.477 10.762 -6.399 1.00 0.00 N ATOM 654 CA THR A 44 -4.487 11.784 -6.662 1.00 0.00 C ATOM 655 C THR A 44 -3.537 11.333 -7.765 1.00 0.00 C ATOM 656 O THR A 44 -3.373 10.130 -8.002 1.00 0.00 O ATOM 657 CB THR A 44 -3.703 12.109 -5.390 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.684 10.996 -4.516 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.267 13.286 -4.623 1.00 0.00 C ATOM 0 H THR A 44 -5.376 10.298 -5.497 1.00 0.00 H new ATOM 0 HA THR A 44 -5.003 12.685 -6.993 1.00 0.00 H new ATOM 0 HB THR A 44 -2.698 12.364 -5.727 1.00 0.00 H new ATOM 0 HG1 THR A 44 -3.472 11.297 -3.608 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.664 13.462 -3.732 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.250 14.174 -5.255 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.294 13.070 -4.329 1.00 0.00 H new ATOM 667 N LYS A 45 -2.924 12.302 -8.438 1.00 0.00 N ATOM 668 CA LYS A 45 -1.994 12.017 -9.520 1.00 0.00 C ATOM 669 C LYS A 45 -0.578 11.807 -8.992 1.00 0.00 C ATOM 670 O LYS A 45 0.237 11.139 -9.629 1.00 0.00 O ATOM 671 CB LYS A 45 -2.002 13.151 -10.535 1.00 0.00 C ATOM 672 CG LYS A 45 -3.043 12.987 -11.630 1.00 0.00 C ATOM 673 CD LYS A 45 -3.115 14.221 -12.515 1.00 0.00 C ATOM 674 CE LYS A 45 -3.738 13.902 -13.866 1.00 0.00 C ATOM 675 NZ LYS A 45 -2.706 13.696 -14.921 1.00 0.00 N ATOM 0 H LYS A 45 -3.057 13.296 -8.250 1.00 0.00 H new ATOM 0 HA LYS A 45 -2.319 11.096 -10.005 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.182 14.091 -10.014 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -1.015 13.224 -10.993 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -2.800 12.115 -12.238 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.019 12.801 -11.182 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -3.700 14.994 -12.017 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.113 14.624 -12.661 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.352 13.006 -13.780 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.401 14.715 -14.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -3.172 13.481 -15.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.136 14.560 -15.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.089 12.903 -14.653 1.00 0.00 H new ATOM 689 N ASP A 46 -0.291 12.388 -7.830 1.00 0.00 N ATOM 690 CA ASP A 46 1.030 12.269 -7.213 1.00 0.00 C ATOM 691 C ASP A 46 1.536 10.831 -7.267 1.00 0.00 C ATOM 692 O ASP A 46 0.769 9.884 -7.089 1.00 0.00 O ATOM 693 CB ASP A 46 0.983 12.751 -5.763 1.00 0.00 C ATOM 694 CG ASP A 46 2.223 13.532 -5.372 1.00 0.00 C ATOM 695 OD1 ASP A 46 3.303 12.916 -5.265 1.00 0.00 O ATOM 696 OD2 ASP A 46 2.115 14.759 -5.174 1.00 0.00 O ATOM 0 H ASP A 46 -0.956 12.947 -7.295 1.00 0.00 H new ATOM 0 HA ASP A 46 1.721 12.896 -7.777 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.102 13.377 -5.620 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.874 11.892 -5.101 1.00 0.00 H new ATOM 701 N PHE A 47 2.831 10.676 -7.518 1.00 0.00 N ATOM 702 CA PHE A 47 3.444 9.354 -7.609 1.00 0.00 C ATOM 703 C PHE A 47 3.919 8.867 -6.240 1.00 0.00 C ATOM 704 O PHE A 47 4.683 9.549 -5.558 1.00 0.00 O ATOM 705 CB PHE A 47 4.607 9.391 -8.602 1.00 0.00 C ATOM 706 CG PHE A 47 5.515 8.194 -8.540 1.00 0.00 C ATOM 707 CD1 PHE A 47 5.115 6.978 -9.069 1.00 0.00 C ATOM 708 CD2 PHE A 47 6.766 8.286 -7.954 1.00 0.00 C ATOM 709 CE1 PHE A 47 5.946 5.877 -9.014 1.00 0.00 C ATOM 710 CE2 PHE A 47 7.602 7.188 -7.897 1.00 0.00 C ATOM 711 CZ PHE A 47 7.191 5.982 -8.427 1.00 0.00 C ATOM 0 H PHE A 47 3.479 11.451 -7.663 1.00 0.00 H new ATOM 0 HA PHE A 47 2.693 8.649 -7.965 1.00 0.00 H new ATOM 0 HB2 PHE A 47 4.204 9.474 -9.611 1.00 0.00 H new ATOM 0 HB3 PHE A 47 5.197 10.289 -8.419 1.00 0.00 H new ATOM 0 HD1 PHE A 47 4.142 6.890 -9.530 1.00 0.00 H new ATOM 0 HD2 PHE A 47 7.092 9.227 -7.537 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.622 4.934 -9.430 1.00 0.00 H new ATOM 0 HE2 PHE A 47 8.576 7.273 -7.438 1.00 0.00 H new ATOM 0 HZ PHE A 47 7.842 5.122 -8.383 1.00 0.00 H new ATOM 721 N ARG A 48 3.461 7.678 -5.859 1.00 0.00 N ATOM 722 CA ARG A 48 3.829 7.072 -4.583 1.00 0.00 C ATOM 723 C ARG A 48 3.933 5.555 -4.729 1.00 0.00 C ATOM 724 O ARG A 48 2.929 4.873 -4.938 1.00 0.00 O ATOM 725 CB ARG A 48 2.805 7.419 -3.499 1.00 0.00 C ATOM 726 CG ARG A 48 2.447 8.895 -3.444 1.00 0.00 C ATOM 727 CD ARG A 48 2.273 9.377 -2.013 1.00 0.00 C ATOM 728 NE ARG A 48 1.268 8.605 -1.288 1.00 0.00 N ATOM 729 CZ ARG A 48 0.737 8.987 -0.127 1.00 0.00 C ATOM 730 NH1 ARG A 48 1.105 10.133 0.432 1.00 0.00 N ATOM 731 NH2 ARG A 48 -0.162 8.222 0.474 1.00 0.00 N ATOM 0 H ARG A 48 2.828 7.110 -6.422 1.00 0.00 H new ATOM 0 HA ARG A 48 4.799 7.471 -4.285 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.897 6.841 -3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.198 7.114 -2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 48 3.228 9.478 -3.932 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.526 9.067 -4.001 1.00 0.00 H new ATOM 0 HD2 ARG A 48 3.227 9.309 -1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.986 10.429 -2.018 1.00 0.00 H new ATOM 0 HE ARG A 48 0.954 7.723 -1.693 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.797 10.725 -0.027 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.696 10.421 1.321 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.448 7.340 0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.568 8.515 1.363 1.00 0.00 H new ATOM 745 N CYS A 49 5.154 5.037 -4.635 1.00 0.00 N ATOM 746 CA CYS A 49 5.391 3.603 -4.766 1.00 0.00 C ATOM 747 C CYS A 49 4.649 2.812 -3.699 1.00 0.00 C ATOM 748 O CYS A 49 4.227 1.684 -3.938 1.00 0.00 O ATOM 749 CB CYS A 49 6.886 3.296 -4.671 1.00 0.00 C ATOM 750 SG CYS A 49 7.897 4.064 -5.973 1.00 0.00 S ATOM 0 H CYS A 49 5.995 5.589 -4.468 1.00 0.00 H new ATOM 0 HA CYS A 49 5.015 3.303 -5.744 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.252 3.630 -3.700 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.026 2.216 -4.710 1.00 0.00 H new ATOM 0 HG CYS A 49 7.141 4.803 -6.730 1.00 0.00 H new ATOM 755 N ASP A 50 4.498 3.395 -2.519 1.00 0.00 N ATOM 756 CA ASP A 50 3.815 2.715 -1.427 1.00 0.00 C ATOM 757 C ASP A 50 2.301 2.779 -1.592 1.00 0.00 C ATOM 758 O ASP A 50 1.562 2.183 -0.808 1.00 0.00 O ATOM 759 CB ASP A 50 4.216 3.332 -0.087 1.00 0.00 C ATOM 760 CG ASP A 50 3.847 4.800 0.009 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.034 5.528 -0.989 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.366 5.221 1.082 1.00 0.00 O ATOM 0 H ASP A 50 4.836 4.330 -2.293 1.00 0.00 H new ATOM 0 HA ASP A 50 4.116 1.668 -1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.731 2.785 0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.291 3.221 0.054 1.00 0.00 H new ATOM 767 N ARG A 51 1.839 3.497 -2.610 1.00 0.00 N ATOM 768 CA ARG A 51 0.411 3.626 -2.856 1.00 0.00 C ATOM 769 C ARG A 51 0.035 3.106 -4.237 1.00 0.00 C ATOM 770 O ARG A 51 0.566 3.559 -5.252 1.00 0.00 O ATOM 771 CB ARG A 51 -0.020 5.086 -2.720 1.00 0.00 C ATOM 772 CG ARG A 51 -1.527 5.285 -2.755 1.00 0.00 C ATOM 773 CD ARG A 51 -1.889 6.760 -2.765 1.00 0.00 C ATOM 774 NE ARG A 51 -1.667 7.372 -4.073 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.513 8.680 -4.265 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.538 9.517 -3.234 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.334 9.155 -5.489 1.00 0.00 N ATOM 0 H ARG A 51 2.431 3.996 -3.274 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.109 3.023 -2.111 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.368 5.484 -1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.433 5.666 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.939 4.801 -3.640 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.980 4.803 -1.888 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.935 6.878 -2.483 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.296 7.283 -2.015 1.00 0.00 H new ATOM 0 HE ARG A 51 -1.628 6.760 -4.888 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.676 9.158 -2.289 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.419 10.518 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -1.314 8.518 -6.285 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.216 10.158 -5.635 1.00 0.00 H new ATOM 791 N VAL A 52 -0.897 2.164 -4.266 1.00 0.00 N ATOM 792 CA VAL A 52 -1.373 1.592 -5.517 1.00 0.00 C ATOM 793 C VAL A 52 -2.884 1.765 -5.610 1.00 0.00 C ATOM 794 O VAL A 52 -3.621 1.271 -4.758 1.00 0.00 O ATOM 795 CB VAL A 52 -1.012 0.095 -5.635 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.529 -0.491 -6.943 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.493 -0.098 -5.521 1.00 0.00 C ATOM 0 H VAL A 52 -1.340 1.778 -3.432 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.884 2.118 -6.337 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.495 -0.436 -4.815 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.261 -1.546 -7.000 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.613 -0.389 -6.984 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.083 0.043 -7.782 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.731 -1.158 -5.606 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.992 0.451 -6.320 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.835 0.275 -4.556 1.00 0.00 H new ATOM 807 N TRP A 53 -3.341 2.481 -6.635 1.00 0.00 N ATOM 808 CA TRP A 53 -4.770 2.736 -6.806 1.00 0.00 C ATOM 809 C TRP A 53 -5.479 1.523 -7.400 1.00 0.00 C ATOM 810 O TRP A 53 -5.036 0.961 -8.400 1.00 0.00 O ATOM 811 CB TRP A 53 -5.004 3.939 -7.738 1.00 0.00 C ATOM 812 CG TRP A 53 -4.835 5.306 -7.126 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.311 6.412 -7.741 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.206 5.728 -5.810 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.343 7.491 -6.890 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.882 7.092 -5.695 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.779 5.083 -4.722 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -5.115 7.817 -4.529 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -6.011 5.799 -3.563 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.679 7.155 -3.474 1.00 0.00 C ATOM 0 H TRP A 53 -2.748 2.893 -7.355 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.177 2.948 -5.817 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.319 3.856 -8.581 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.015 3.868 -8.140 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -3.927 6.433 -8.750 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.019 8.433 -7.111 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.040 4.037 -4.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.859 8.864 -4.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.456 5.304 -2.712 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.872 7.689 -2.555 1.00 0.00 H new ATOM 831 N VAL A 54 -6.593 1.133 -6.782 1.00 0.00 N ATOM 832 CA VAL A 54 -7.373 0.000 -7.256 1.00 0.00 C ATOM 833 C VAL A 54 -8.810 0.436 -7.546 1.00 0.00 C ATOM 834 O VAL A 54 -9.660 0.433 -6.656 1.00 0.00 O ATOM 835 CB VAL A 54 -7.363 -1.152 -6.226 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.543 -2.094 -6.430 1.00 0.00 C ATOM 837 CG2 VAL A 54 -6.052 -1.917 -6.303 1.00 0.00 C ATOM 0 H VAL A 54 -6.973 1.588 -5.952 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.918 -0.365 -8.177 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.458 -0.713 -5.233 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.504 -2.892 -5.688 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.475 -1.540 -6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.496 -2.525 -7.430 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.059 -2.725 -5.572 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.932 -2.333 -7.303 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.224 -1.242 -6.089 1.00 0.00 H new ATOM 847 N ILE A 55 -9.064 0.825 -8.793 1.00 0.00 N ATOM 848 CA ILE A 55 -10.389 1.281 -9.202 1.00 0.00 C ATOM 849 C ILE A 55 -11.285 0.118 -9.603 1.00 0.00 C ATOM 850 O ILE A 55 -10.932 -0.692 -10.461 1.00 0.00 O ATOM 851 CB ILE A 55 -10.297 2.278 -10.374 1.00 0.00 C ATOM 852 CG1 ILE A 55 -9.280 3.379 -10.057 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.662 2.880 -10.668 1.00 0.00 C ATOM 854 CD1 ILE A 55 -7.968 3.220 -10.793 1.00 0.00 C ATOM 0 H ILE A 55 -8.368 0.833 -9.539 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.829 1.780 -8.338 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.960 1.742 -11.261 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.714 4.347 -10.309 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.087 3.386 -8.984 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.579 3.582 -11.498 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.361 2.086 -10.932 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -12.026 3.404 -9.785 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.297 4.034 -10.520 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -7.512 2.268 -10.522 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.149 3.243 -11.868 1.00 0.00 H new ATOM 866 N VAL A 56 -12.451 0.047 -8.971 1.00 0.00 N ATOM 867 CA VAL A 56 -13.406 -1.010 -9.252 1.00 0.00 C ATOM 868 C VAL A 56 -14.771 -0.444 -9.629 1.00 0.00 C ATOM 869 O VAL A 56 -15.055 0.734 -9.400 1.00 0.00 O ATOM 870 CB VAL A 56 -13.566 -1.960 -8.047 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.232 -2.595 -7.686 1.00 0.00 C ATOM 872 CG2 VAL A 56 -14.152 -1.219 -6.854 1.00 0.00 C ATOM 0 H VAL A 56 -12.755 0.712 -8.260 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.009 -1.572 -10.098 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.257 -2.755 -8.326 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.365 -3.262 -6.834 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.858 -3.164 -8.537 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.516 -1.815 -7.428 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.257 -1.906 -6.015 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.489 -0.401 -6.572 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -15.130 -0.818 -7.119 1.00 0.00 H new ATOM 882 N ASN A 57 -15.613 -1.298 -10.202 1.00 0.00 N ATOM 883 CA ASN A 57 -16.952 -0.895 -10.612 1.00 0.00 C ATOM 884 C ASN A 57 -17.954 -1.108 -9.483 1.00 0.00 C ATOM 885 O ASN A 57 -17.587 -1.513 -8.379 1.00 0.00 O ATOM 886 CB ASN A 57 -17.390 -1.678 -11.850 1.00 0.00 C ATOM 887 CG ASN A 57 -17.413 -3.175 -11.613 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.551 -3.635 -10.479 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.280 -3.946 -12.688 1.00 0.00 N ATOM 0 H ASN A 57 -15.390 -2.275 -10.393 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.924 0.167 -10.855 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.383 -1.346 -12.153 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.714 -1.455 -12.675 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.290 -4.961 -12.592 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.168 -3.522 -13.609 1.00 0.00 H new ATOM 896 N ASP A 58 -19.220 -0.827 -9.769 1.00 0.00 N ATOM 897 CA ASP A 58 -20.284 -0.978 -8.781 1.00 0.00 C ATOM 898 C ASP A 58 -20.354 -2.410 -8.255 1.00 0.00 C ATOM 899 O ASP A 58 -20.904 -2.658 -7.182 1.00 0.00 O ATOM 900 CB ASP A 58 -21.633 -0.586 -9.388 1.00 0.00 C ATOM 901 CG ASP A 58 -21.561 0.705 -10.184 1.00 0.00 C ATOM 902 OD1 ASP A 58 -20.750 0.774 -11.132 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.316 1.646 -9.859 1.00 0.00 O ATOM 0 H ASP A 58 -19.536 -0.492 -10.679 1.00 0.00 H new ATOM 0 HA ASP A 58 -20.057 -0.316 -7.946 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -21.983 -1.389 -10.036 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -22.368 -0.477 -8.591 1.00 0.00 H new ATOM 908 N HIS A 59 -19.802 -3.351 -9.016 1.00 0.00 N ATOM 909 CA HIS A 59 -19.813 -4.756 -8.621 1.00 0.00 C ATOM 910 C HIS A 59 -18.597 -5.097 -7.765 1.00 0.00 C ATOM 911 O HIS A 59 -18.611 -6.071 -7.012 1.00 0.00 O ATOM 912 CB HIS A 59 -19.842 -5.650 -9.862 1.00 0.00 C ATOM 913 CG HIS A 59 -21.068 -5.466 -10.700 1.00 0.00 C ATOM 914 ND1 HIS A 59 -21.163 -4.517 -11.696 1.00 0.00 N ATOM 915 CD2 HIS A 59 -22.259 -6.112 -10.684 1.00 0.00 C ATOM 916 CE1 HIS A 59 -22.359 -4.585 -12.254 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.043 -5.546 -11.660 1.00 0.00 N ATOM 0 H HIS A 59 -19.342 -3.167 -9.908 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.709 -4.933 -8.027 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -18.961 -5.443 -10.470 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.777 -6.693 -9.551 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -22.540 -6.921 -10.026 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -22.717 -3.960 -13.059 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -23.998 -5.823 -11.889 1.00 0.00 H new ATOM 926 N GLY A 60 -17.545 -4.292 -7.885 1.00 0.00 N ATOM 927 CA GLY A 60 -16.338 -4.533 -7.117 1.00 0.00 C ATOM 928 C GLY A 60 -15.240 -5.158 -7.956 1.00 0.00 C ATOM 929 O GLY A 60 -14.323 -5.784 -7.424 1.00 0.00 O ATOM 0 H GLY A 60 -17.508 -3.479 -8.499 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.982 -3.592 -6.698 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.569 -5.188 -6.277 1.00 0.00 H new ATOM 933 N VAL A 61 -15.329 -4.976 -9.271 1.00 0.00 N ATOM 934 CA VAL A 61 -14.335 -5.515 -10.192 1.00 0.00 C ATOM 935 C VAL A 61 -13.326 -4.439 -10.568 1.00 0.00 C ATOM 936 O VAL A 61 -13.680 -3.272 -10.684 1.00 0.00 O ATOM 937 CB VAL A 61 -14.993 -6.059 -11.476 1.00 0.00 C ATOM 938 CG1 VAL A 61 -13.959 -6.740 -12.361 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.128 -7.014 -11.136 1.00 0.00 C ATOM 0 H VAL A 61 -16.082 -4.457 -9.723 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.830 -6.336 -9.684 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.412 -5.218 -12.029 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.443 -7.117 -13.262 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.187 -6.022 -12.637 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.505 -7.569 -11.818 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.578 -7.386 -12.056 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.738 -7.852 -10.558 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.882 -6.489 -10.550 1.00 0.00 H new ATOM 949 N VAL A 62 -12.068 -4.827 -10.749 1.00 0.00 N ATOM 950 CA VAL A 62 -11.032 -3.868 -11.110 1.00 0.00 C ATOM 951 C VAL A 62 -11.156 -3.469 -12.577 1.00 0.00 C ATOM 952 O VAL A 62 -10.911 -4.277 -13.474 1.00 0.00 O ATOM 953 CB VAL A 62 -9.617 -4.424 -10.853 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.558 -3.375 -11.169 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.488 -4.904 -9.416 1.00 0.00 C ATOM 0 H VAL A 62 -11.744 -5.789 -10.653 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.177 -2.992 -10.477 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.457 -5.275 -11.515 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.568 -3.789 -10.980 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.636 -3.083 -12.216 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.712 -2.501 -10.537 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.483 -5.293 -9.251 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.670 -4.071 -8.737 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.218 -5.692 -9.229 1.00 0.00 H new ATOM 965 N THR A 63 -11.545 -2.220 -12.812 1.00 0.00 N ATOM 966 CA THR A 63 -11.708 -1.717 -14.169 1.00 0.00 C ATOM 967 C THR A 63 -10.421 -1.073 -14.670 1.00 0.00 C ATOM 968 O THR A 63 -10.104 -1.137 -15.857 1.00 0.00 O ATOM 969 CB THR A 63 -12.849 -0.703 -14.230 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.520 0.466 -13.501 1.00 0.00 O ATOM 971 CG2 THR A 63 -14.156 -1.234 -13.682 1.00 0.00 C ATOM 0 H THR A 63 -11.753 -1.540 -12.081 1.00 0.00 H new ATOM 0 HA THR A 63 -11.948 -2.564 -14.812 1.00 0.00 H new ATOM 0 HB THR A 63 -12.983 -0.484 -15.289 1.00 0.00 H new ATOM 0 HG1 THR A 63 -13.262 1.104 -13.553 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.922 -0.462 -13.756 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.464 -2.107 -14.257 1.00 0.00 H new ATOM 0 HG23 THR A 63 -14.025 -1.516 -12.637 1.00 0.00 H new ATOM 979 N SER A 64 -9.685 -0.449 -13.759 1.00 0.00 N ATOM 980 CA SER A 64 -8.437 0.208 -14.115 1.00 0.00 C ATOM 981 C SER A 64 -7.237 -0.644 -13.719 1.00 0.00 C ATOM 982 O SER A 64 -7.279 -1.375 -12.731 1.00 0.00 O ATOM 983 CB SER A 64 -8.346 1.580 -13.443 1.00 0.00 C ATOM 984 OG SER A 64 -7.821 2.549 -14.332 1.00 0.00 O ATOM 0 H SER A 64 -9.931 -0.385 -12.771 1.00 0.00 H new ATOM 0 HA SER A 64 -8.424 0.339 -15.197 1.00 0.00 H new ATOM 0 HB2 SER A 64 -9.335 1.890 -13.106 1.00 0.00 H new ATOM 0 HB3 SER A 64 -7.714 1.514 -12.558 1.00 0.00 H new ATOM 0 HG SER A 64 -8.192 3.429 -14.113 1.00 0.00 H new ATOM 990 N VAL A 65 -6.165 -0.534 -14.498 1.00 0.00 N ATOM 991 CA VAL A 65 -4.941 -1.285 -14.242 1.00 0.00 C ATOM 992 C VAL A 65 -4.261 -0.813 -12.957 1.00 0.00 C ATOM 993 O VAL A 65 -3.688 0.275 -12.920 1.00 0.00 O ATOM 994 CB VAL A 65 -3.953 -1.135 -15.408 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.707 -1.976 -15.174 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.617 -1.502 -16.725 1.00 0.00 C ATOM 0 H VAL A 65 -6.120 0.072 -15.317 1.00 0.00 H new ATOM 0 HA VAL A 65 -5.224 -2.332 -14.135 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.647 -0.090 -15.463 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.022 -1.853 -16.013 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.217 -1.653 -14.256 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.988 -3.025 -15.085 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.900 -1.389 -17.538 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.959 -2.536 -16.684 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -5.469 -0.845 -16.899 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.294 -1.628 -11.887 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.660 -1.272 -10.618 1.00 0.00 C ATOM 1008 C PRO A 66 -2.153 -1.117 -10.772 1.00 0.00 C ATOM 1009 O PRO A 66 -1.461 -2.062 -11.117 1.00 0.00 O ATOM 1010 CB PRO A 66 -3.982 -2.449 -9.687 1.00 0.00 C ATOM 1011 CG PRO A 66 -5.071 -3.215 -10.363 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.929 -2.954 -11.836 1.00 0.00 C ATOM 0 HA PRO A 66 -4.024 -0.318 -10.237 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.103 -3.075 -9.529 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.302 -2.096 -8.707 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -4.986 -4.280 -10.148 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.050 -2.895 -10.005 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.315 -3.713 -12.321 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.896 -2.956 -12.340 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.652 0.081 -10.522 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.232 0.354 -10.638 1.00 0.00 C ATOM 1021 C HIS A 67 0.182 1.477 -9.694 1.00 0.00 C ATOM 1022 O HIS A 67 -0.564 2.435 -9.482 1.00 0.00 O ATOM 1023 CB HIS A 67 0.128 0.730 -12.074 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.503 2.006 -12.541 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -1.520 2.735 -12.024 1.00 0.00 N flip ATOM 1026 CD2 HIS A 67 -0.091 2.679 -13.673 1.00 0.00 C flip ATOM 1027 CE1 HIS A 67 -1.701 3.822 -12.842 1.00 0.00 C flip ATOM 1028 NE2 HIS A 67 -0.827 3.765 -13.828 1.00 0.00 N flip ATOM 0 H HIS A 67 -2.213 0.884 -10.236 1.00 0.00 H new ATOM 0 HA HIS A 67 0.306 -0.553 -10.363 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.211 0.820 -12.155 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -0.175 -0.079 -12.739 1.00 0.00 H new ATOM 0 HD1 HIS A 67 -2.053 2.517 -11.182 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.708 2.367 -14.329 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -2.439 4.598 -12.701 1.00 0.00 H new ATOM 1037 N ILE A 68 1.381 1.349 -9.145 1.00 0.00 N ATOM 1038 CA ILE A 68 1.938 2.338 -8.233 1.00 0.00 C ATOM 1039 C ILE A 68 1.620 3.758 -8.702 1.00 0.00 C ATOM 1040 O ILE A 68 1.947 4.140 -9.824 1.00 0.00 O ATOM 1041 CB ILE A 68 3.470 2.137 -8.103 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.780 1.274 -6.880 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.214 3.464 -8.023 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.230 0.853 -6.786 1.00 0.00 C ATOM 0 H ILE A 68 1.997 0.555 -9.320 1.00 0.00 H new ATOM 0 HA ILE A 68 1.480 2.200 -7.254 1.00 0.00 H new ATOM 0 HB ILE A 68 3.817 1.627 -9.002 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.512 1.826 -5.979 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.153 0.383 -6.906 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.284 3.276 -7.933 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.022 4.044 -8.926 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.869 4.023 -7.153 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.375 0.244 -5.894 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.498 0.273 -7.669 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.863 1.738 -6.727 1.00 0.00 H new ATOM 1056 N THR A 69 0.964 4.525 -7.838 1.00 0.00 N ATOM 1057 CA THR A 69 0.591 5.897 -8.162 1.00 0.00 C ATOM 1058 C THR A 69 0.045 6.614 -6.930 1.00 0.00 C ATOM 1059 O THR A 69 0.852 7.210 -6.187 1.00 0.00 O ATOM 1060 CB THR A 69 -0.440 5.905 -9.299 1.00 0.00 C ATOM 1061 OG1 THR A 69 0.198 5.738 -10.552 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.263 7.175 -9.375 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.185 6.572 -6.718 1.00 0.00 O ATOM 0 H THR A 69 0.679 4.220 -6.907 1.00 0.00 H new ATOM 0 HA THR A 69 1.480 6.433 -8.494 1.00 0.00 H new ATOM 0 HB THR A 69 -1.111 5.076 -9.074 1.00 0.00 H new ATOM 0 HG1 THR A 69 1.120 5.437 -10.412 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.968 7.103 -10.203 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.811 7.310 -8.443 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.603 8.028 -9.534 1.00 0.00 H new