USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=13 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 Set 1.1: A 67 HIS : no HD1:sc= -2.16 K(o=-1.4,f=-0.34) USER MOD Set 1.2: A 69 THR OG1 : rot 17:sc= 0.715 USER MOD Set 2.1: A 20 MET CE :methyl -162:sc= -3.89 (180deg=-3.14) USER MOD Set 2.2: A 24 THR OG1 : rot 74:sc= -0.148 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= -0.255 K(o=-0.25,f=-4.2!) USER MOD Single : A 16 LYS NZ :NH3+ -158:sc= -0.213 (180deg=-0.922) USER MOD Single : A 17 SER OG : rot 180:sc= -0.457 USER MOD Single : A 19 ASN : amide:sc=-0.00175 X(o=-0.0018,f=0) USER MOD Single : A 29 ASN : amide:sc= -6.63! C(o=-6.6!,f=-19!) USER MOD Single : A 31 ASN : amide:sc= -1.1 X(o=-1.1,f=-0.67) USER MOD Single : A 33 HIS : no HE2:sc= -8.87! C(o=-8.9!,f=-6.5!) USER MOD Single : A 38 LYS NZ :NH3+ -116:sc= -0.925 (180deg=-1.75!) USER MOD Single : A 41 SER OG : rot -100:sc= -0.145 USER MOD Single : A 43 MET CE :methyl 131:sc= -0.625 (180deg=-1.47) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.225 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 CYS SG : rot 47:sc= -0.485 USER MOD Single : A 57 ASN : amide:sc= -0.208 K(o=-0.21,f=-15!) USER MOD Single : A 59 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.47) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 SER OG : rot 60:sc= -4.26! USER MOD ----------------------------------------------------------------- ATOM 89 N GLY A 6 9.463 -4.585 -5.635 1.00 0.00 N ATOM 90 CA GLY A 6 8.171 -5.152 -5.974 1.00 0.00 C ATOM 91 C GLY A 6 7.708 -4.744 -7.355 1.00 0.00 C ATOM 92 O GLY A 6 8.405 -4.018 -8.065 1.00 0.00 O ATOM 0 HA2 GLY A 6 8.228 -6.239 -5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 6 7.433 -4.834 -5.237 1.00 0.00 H new ATOM 96 N LYS A 7 6.529 -5.210 -7.730 1.00 0.00 N ATOM 97 CA LYS A 7 5.956 -4.901 -9.030 1.00 0.00 C ATOM 98 C LYS A 7 5.364 -3.488 -9.036 1.00 0.00 C ATOM 99 O LYS A 7 4.959 -2.972 -7.991 1.00 0.00 O ATOM 100 CB LYS A 7 4.913 -5.955 -9.374 1.00 0.00 C ATOM 101 CG LYS A 7 4.466 -5.919 -10.820 1.00 0.00 C ATOM 102 CD LYS A 7 3.756 -7.205 -11.218 1.00 0.00 C ATOM 103 CE LYS A 7 4.655 -8.420 -11.042 1.00 0.00 C ATOM 104 NZ LYS A 7 4.868 -9.143 -12.325 1.00 0.00 N ATOM 0 H LYS A 7 5.945 -5.809 -7.147 1.00 0.00 H new ATOM 0 HA LYS A 7 6.734 -4.921 -9.793 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.320 -6.942 -9.153 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.044 -5.817 -8.731 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.798 -5.071 -10.974 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.331 -5.765 -11.465 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.857 -7.327 -10.614 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.435 -7.137 -12.257 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.617 -8.104 -10.639 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.211 -9.098 -10.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.486 -9.964 -12.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.952 -9.467 -12.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.315 -8.504 -13.013 1.00 0.00 H new ATOM 118 N ASN A 8 5.354 -2.852 -10.212 1.00 0.00 N ATOM 119 CA ASN A 8 4.853 -1.480 -10.344 1.00 0.00 C ATOM 120 C ASN A 8 3.530 -1.404 -11.110 1.00 0.00 C ATOM 121 O ASN A 8 2.868 -0.372 -11.105 1.00 0.00 O ATOM 122 CB ASN A 8 5.898 -0.611 -11.045 1.00 0.00 C ATOM 123 CG ASN A 8 7.235 -0.622 -10.330 1.00 0.00 C ATOM 124 OD1 ASN A 8 7.387 -1.247 -9.281 1.00 0.00 O ATOM 125 ND2 ASN A 8 8.213 0.075 -10.898 1.00 0.00 N ATOM 0 H ASN A 8 5.686 -3.264 -11.084 1.00 0.00 H new ATOM 0 HA ASN A 8 4.667 -1.111 -9.335 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.033 -0.964 -12.067 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.531 0.414 -11.108 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.135 0.107 -10.464 1.00 0.00 H new ATOM 0 HD22 ASN A 8 8.042 0.578 -11.768 1.00 0.00 H new ATOM 132 N ALA A 9 3.150 -2.486 -11.770 1.00 0.00 N ATOM 133 CA ALA A 9 1.907 -2.510 -12.533 1.00 0.00 C ATOM 134 C ALA A 9 1.361 -3.928 -12.596 1.00 0.00 C ATOM 135 O ALA A 9 2.078 -4.867 -12.946 1.00 0.00 O ATOM 136 CB ALA A 9 2.132 -1.963 -13.934 1.00 0.00 C ATOM 0 H ALA A 9 3.680 -3.357 -11.795 1.00 0.00 H new ATOM 0 HA ALA A 9 1.176 -1.876 -12.032 1.00 0.00 H new ATOM 0 HB1 ALA A 9 1.194 -1.988 -14.489 1.00 0.00 H new ATOM 0 HB2 ALA A 9 2.488 -0.935 -13.870 1.00 0.00 H new ATOM 0 HB3 ALA A 9 2.875 -2.573 -14.448 1.00 0.00 H new ATOM 142 N TRP A 10 0.094 -4.080 -12.248 1.00 0.00 N ATOM 143 CA TRP A 10 -0.544 -5.388 -12.253 1.00 0.00 C ATOM 144 C TRP A 10 -1.656 -5.460 -13.296 1.00 0.00 C ATOM 145 O TRP A 10 -2.833 -5.521 -12.955 1.00 0.00 O ATOM 146 CB TRP A 10 -1.098 -5.700 -10.859 1.00 0.00 C ATOM 147 CG TRP A 10 -0.026 -5.954 -9.846 1.00 0.00 C ATOM 148 CD1 TRP A 10 0.501 -7.162 -9.491 1.00 0.00 C ATOM 149 CD2 TRP A 10 0.657 -4.973 -9.059 1.00 0.00 C ATOM 150 NE1 TRP A 10 1.473 -6.989 -8.536 1.00 0.00 N ATOM 151 CE2 TRP A 10 1.586 -5.652 -8.253 1.00 0.00 C ATOM 152 CE3 TRP A 10 0.570 -3.585 -8.961 1.00 0.00 C ATOM 153 CZ2 TRP A 10 2.426 -4.987 -7.361 1.00 0.00 C ATOM 154 CZ3 TRP A 10 1.401 -2.921 -8.075 1.00 0.00 C ATOM 155 CH2 TRP A 10 2.321 -3.625 -7.286 1.00 0.00 C ATOM 0 H TRP A 10 -0.514 -3.314 -11.958 1.00 0.00 H new ATOM 0 HA TRP A 10 0.206 -6.134 -12.518 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.716 -4.866 -10.525 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.747 -6.573 -10.919 1.00 0.00 H new ATOM 0 HD1 TRP A 10 0.198 -8.114 -9.901 1.00 0.00 H new ATOM 0 HE1 TRP A 10 2.022 -7.734 -8.107 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.135 -3.036 -9.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 3.134 -5.528 -6.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 1.340 -1.846 -7.991 1.00 0.00 H new ATOM 0 HH2 TRP A 10 2.960 -3.082 -6.605 1.00 0.00 H new ATOM 166 N PRO A 11 -1.296 -5.462 -14.589 1.00 0.00 N ATOM 167 CA PRO A 11 -2.280 -5.540 -15.673 1.00 0.00 C ATOM 168 C PRO A 11 -3.128 -6.800 -15.571 1.00 0.00 C ATOM 169 O PRO A 11 -4.315 -6.795 -15.902 1.00 0.00 O ATOM 170 CB PRO A 11 -1.425 -5.561 -16.948 1.00 0.00 C ATOM 171 CG PRO A 11 -0.054 -5.932 -16.496 1.00 0.00 C ATOM 172 CD PRO A 11 0.083 -5.401 -15.097 1.00 0.00 C ATOM 0 HA PRO A 11 -2.986 -4.710 -15.648 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.810 -6.283 -17.668 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.427 -4.588 -17.439 1.00 0.00 H new ATOM 0 HG2 PRO A 11 0.084 -7.013 -16.518 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.702 -5.501 -17.152 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.762 -6.008 -14.498 1.00 0.00 H new ATOM 0 HD3 PRO A 11 0.473 -4.383 -15.087 1.00 0.00 H new ATOM 179 N GLU A 12 -2.512 -7.878 -15.098 1.00 0.00 N ATOM 180 CA GLU A 12 -3.206 -9.148 -14.938 1.00 0.00 C ATOM 181 C GLU A 12 -4.337 -9.041 -13.915 1.00 0.00 C ATOM 182 O GLU A 12 -5.183 -9.931 -13.824 1.00 0.00 O ATOM 183 CB GLU A 12 -2.225 -10.239 -14.525 1.00 0.00 C ATOM 184 CG GLU A 12 -1.582 -9.989 -13.178 1.00 0.00 C ATOM 185 CD GLU A 12 -0.142 -9.531 -13.297 1.00 0.00 C ATOM 186 OE1 GLU A 12 0.127 -8.630 -14.119 1.00 0.00 O ATOM 187 OE2 GLU A 12 0.716 -10.070 -12.566 1.00 0.00 O ATOM 0 H GLU A 12 -1.531 -7.896 -14.818 1.00 0.00 H new ATOM 0 HA GLU A 12 -3.647 -9.410 -15.900 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.747 -11.196 -14.499 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.445 -10.322 -15.282 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.156 -9.235 -12.640 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.621 -10.903 -12.585 1.00 0.00 H new ATOM 194 N LEU A 13 -4.358 -7.950 -13.150 1.00 0.00 N ATOM 195 CA LEU A 13 -5.402 -7.749 -12.155 1.00 0.00 C ATOM 196 C LEU A 13 -6.664 -7.194 -12.809 1.00 0.00 C ATOM 197 O LEU A 13 -7.764 -7.339 -12.276 1.00 0.00 O ATOM 198 CB LEU A 13 -4.932 -6.803 -11.040 1.00 0.00 C ATOM 199 CG LEU A 13 -4.001 -7.429 -9.998 1.00 0.00 C ATOM 200 CD1 LEU A 13 -3.726 -6.447 -8.868 1.00 0.00 C ATOM 201 CD2 LEU A 13 -4.600 -8.716 -9.453 1.00 0.00 C ATOM 0 H LEU A 13 -3.669 -7.200 -13.202 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.628 -8.718 -11.710 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.421 -5.956 -11.497 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.809 -6.408 -10.528 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.054 -7.668 -10.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.063 -6.910 -8.137 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.253 -5.551 -9.271 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.665 -6.176 -8.385 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.925 -9.147 -8.714 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.561 -8.501 -8.985 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.745 -9.424 -10.269 1.00 0.00 H new ATOM 213 N VAL A 14 -6.501 -6.562 -13.973 1.00 0.00 N ATOM 214 CA VAL A 14 -7.634 -5.992 -14.697 1.00 0.00 C ATOM 215 C VAL A 14 -8.683 -7.060 -14.988 1.00 0.00 C ATOM 216 O VAL A 14 -8.436 -7.995 -15.751 1.00 0.00 O ATOM 217 CB VAL A 14 -7.184 -5.349 -16.026 1.00 0.00 C ATOM 218 CG1 VAL A 14 -8.357 -4.689 -16.735 1.00 0.00 C ATOM 219 CG2 VAL A 14 -6.069 -4.343 -15.784 1.00 0.00 C ATOM 0 H VAL A 14 -5.599 -6.433 -14.431 1.00 0.00 H new ATOM 0 HA VAL A 14 -8.068 -5.221 -14.061 1.00 0.00 H new ATOM 0 HB VAL A 14 -6.800 -6.139 -16.671 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -8.014 -4.243 -17.669 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.120 -5.437 -16.949 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -8.779 -3.913 -16.096 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -5.766 -3.901 -16.733 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -6.425 -3.559 -15.116 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -5.216 -4.847 -15.330 1.00 0.00 H new ATOM 229 N GLY A 15 -9.850 -6.923 -14.369 1.00 0.00 N ATOM 230 CA GLY A 15 -10.910 -7.889 -14.569 1.00 0.00 C ATOM 231 C GLY A 15 -11.173 -8.721 -13.328 1.00 0.00 C ATOM 232 O GLY A 15 -12.169 -9.440 -13.257 1.00 0.00 O ATOM 0 H GLY A 15 -10.080 -6.160 -13.733 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.824 -7.368 -14.855 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -10.647 -8.548 -15.396 1.00 0.00 H new ATOM 236 N LYS A 16 -10.281 -8.619 -12.346 1.00 0.00 N ATOM 237 CA LYS A 16 -10.432 -9.367 -11.104 1.00 0.00 C ATOM 238 C LYS A 16 -11.103 -8.507 -10.036 1.00 0.00 C ATOM 239 O LYS A 16 -11.305 -7.313 -10.232 1.00 0.00 O ATOM 240 CB LYS A 16 -9.073 -9.863 -10.609 1.00 0.00 C ATOM 241 CG LYS A 16 -8.894 -11.368 -10.739 1.00 0.00 C ATOM 242 CD LYS A 16 -9.325 -12.092 -9.470 1.00 0.00 C ATOM 243 CE LYS A 16 -10.389 -13.141 -9.757 1.00 0.00 C ATOM 244 NZ LYS A 16 -11.713 -12.529 -10.061 1.00 0.00 N ATOM 0 H LYS A 16 -9.450 -8.028 -12.387 1.00 0.00 H new ATOM 0 HA LYS A 16 -11.067 -10.231 -11.301 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.285 -9.361 -11.171 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.950 -9.579 -9.564 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -9.478 -11.733 -11.584 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.849 -11.594 -10.952 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.459 -12.568 -9.010 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.711 -11.369 -8.751 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.073 -13.756 -10.599 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -10.485 -13.803 -8.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -12.466 -13.225 -9.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -11.860 -11.699 -9.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -11.739 -12.236 -11.059 1.00 0.00 H new ATOM 258 N SER A 17 -11.454 -9.120 -8.909 1.00 0.00 N ATOM 259 CA SER A 17 -12.109 -8.395 -7.826 1.00 0.00 C ATOM 260 C SER A 17 -11.154 -7.400 -7.183 1.00 0.00 C ATOM 261 O SER A 17 -9.967 -7.678 -7.022 1.00 0.00 O ATOM 262 CB SER A 17 -12.629 -9.367 -6.764 1.00 0.00 C ATOM 263 OG SER A 17 -11.593 -9.762 -5.883 1.00 0.00 O ATOM 0 H SER A 17 -11.297 -10.111 -8.723 1.00 0.00 H new ATOM 0 HA SER A 17 -12.950 -7.849 -8.253 1.00 0.00 H new ATOM 0 HB2 SER A 17 -13.432 -8.896 -6.198 1.00 0.00 H new ATOM 0 HB3 SER A 17 -13.054 -10.246 -7.248 1.00 0.00 H new ATOM 0 HG SER A 17 -11.951 -10.381 -5.213 1.00 0.00 H new ATOM 269 N GLY A 18 -11.684 -6.239 -6.806 1.00 0.00 N ATOM 270 CA GLY A 18 -10.865 -5.222 -6.175 1.00 0.00 C ATOM 271 C GLY A 18 -10.092 -5.768 -4.992 1.00 0.00 C ATOM 272 O GLY A 18 -8.981 -5.319 -4.703 1.00 0.00 O ATOM 0 H GLY A 18 -12.665 -5.986 -6.927 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.168 -4.813 -6.906 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.499 -4.399 -5.845 1.00 0.00 H new ATOM 276 N ASN A 19 -10.678 -6.749 -4.309 1.00 0.00 N ATOM 277 CA ASN A 19 -10.032 -7.363 -3.157 1.00 0.00 C ATOM 278 C ASN A 19 -8.855 -8.215 -3.604 1.00 0.00 C ATOM 279 O ASN A 19 -7.767 -8.137 -3.034 1.00 0.00 O ATOM 280 CB ASN A 19 -11.027 -8.218 -2.371 1.00 0.00 C ATOM 281 CG ASN A 19 -12.255 -7.437 -1.945 1.00 0.00 C ATOM 282 OD1 ASN A 19 -12.242 -6.746 -0.927 1.00 0.00 O ATOM 283 ND2 ASN A 19 -13.324 -7.544 -2.726 1.00 0.00 N ATOM 0 H ASN A 19 -11.596 -7.133 -4.534 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.668 -6.568 -2.507 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -11.334 -9.066 -2.982 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -10.534 -8.624 -1.488 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -14.180 -7.041 -2.491 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -13.289 -8.129 -3.561 1.00 0.00 H new ATOM 290 N MET A 20 -9.079 -9.025 -4.634 1.00 0.00 N ATOM 291 CA MET A 20 -8.032 -9.884 -5.165 1.00 0.00 C ATOM 292 C MET A 20 -6.886 -9.034 -5.693 1.00 0.00 C ATOM 293 O MET A 20 -5.717 -9.401 -5.576 1.00 0.00 O ATOM 294 CB MET A 20 -8.583 -10.777 -6.278 1.00 0.00 C ATOM 295 CG MET A 20 -8.068 -12.205 -6.225 1.00 0.00 C ATOM 296 SD MET A 20 -6.277 -12.306 -6.413 1.00 0.00 S ATOM 297 CE MET A 20 -6.039 -11.361 -7.915 1.00 0.00 C ATOM 0 H MET A 20 -9.975 -9.103 -5.115 1.00 0.00 H new ATOM 0 HA MET A 20 -7.663 -10.523 -4.363 1.00 0.00 H new ATOM 0 HB2 MET A 20 -9.671 -10.790 -6.216 1.00 0.00 H new ATOM 0 HB3 MET A 20 -8.323 -10.342 -7.243 1.00 0.00 H new ATOM 0 HG2 MET A 20 -8.356 -12.656 -5.275 1.00 0.00 H new ATOM 0 HG3 MET A 20 -8.545 -12.789 -7.012 1.00 0.00 H new ATOM 0 HE1 MET A 20 -5.060 -11.589 -8.337 1.00 0.00 H new ATOM 0 HE2 MET A 20 -6.815 -11.621 -8.635 1.00 0.00 H new ATOM 0 HE3 MET A 20 -6.097 -10.296 -7.688 1.00 0.00 H new ATOM 307 N ALA A 21 -7.234 -7.885 -6.262 1.00 0.00 N ATOM 308 CA ALA A 21 -6.241 -6.967 -6.795 1.00 0.00 C ATOM 309 C ALA A 21 -5.377 -6.418 -5.672 1.00 0.00 C ATOM 310 O ALA A 21 -4.172 -6.665 -5.624 1.00 0.00 O ATOM 311 CB ALA A 21 -6.913 -5.833 -7.550 1.00 0.00 C ATOM 0 H ALA A 21 -8.198 -7.569 -6.365 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.604 -7.512 -7.491 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.154 -5.156 -7.942 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -7.496 -6.241 -8.376 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -7.572 -5.287 -6.875 1.00 0.00 H new ATOM 317 N ALA A 22 -6.002 -5.685 -4.751 1.00 0.00 N ATOM 318 CA ALA A 22 -5.283 -5.113 -3.619 1.00 0.00 C ATOM 319 C ALA A 22 -4.449 -6.177 -2.918 1.00 0.00 C ATOM 320 O ALA A 22 -3.345 -5.907 -2.446 1.00 0.00 O ATOM 321 CB ALA A 22 -6.253 -4.468 -2.639 1.00 0.00 C ATOM 0 H ALA A 22 -7.000 -5.475 -4.768 1.00 0.00 H new ATOM 0 HA ALA A 22 -4.611 -4.343 -3.997 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -5.697 -4.047 -1.801 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.806 -3.675 -3.143 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.951 -5.219 -2.270 1.00 0.00 H new ATOM 327 N ALA A 23 -4.981 -7.392 -2.866 1.00 0.00 N ATOM 328 CA ALA A 23 -4.279 -8.499 -2.236 1.00 0.00 C ATOM 329 C ALA A 23 -3.023 -8.843 -3.023 1.00 0.00 C ATOM 330 O ALA A 23 -1.951 -9.019 -2.450 1.00 0.00 O ATOM 331 CB ALA A 23 -5.188 -9.715 -2.128 1.00 0.00 C ATOM 0 H ALA A 23 -5.894 -7.634 -3.252 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.988 -8.197 -1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.646 -10.533 -1.654 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -6.062 -9.463 -1.528 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.507 -10.020 -3.124 1.00 0.00 H new ATOM 337 N THR A 24 -3.166 -8.933 -4.341 1.00 0.00 N ATOM 338 CA THR A 24 -2.043 -9.258 -5.213 1.00 0.00 C ATOM 339 C THR A 24 -0.932 -8.224 -5.081 1.00 0.00 C ATOM 340 O THR A 24 0.247 -8.573 -5.048 1.00 0.00 O ATOM 341 CB THR A 24 -2.508 -9.344 -6.670 1.00 0.00 C ATOM 342 OG1 THR A 24 -3.598 -10.242 -6.806 1.00 0.00 O ATOM 343 CG2 THR A 24 -1.420 -9.803 -7.618 1.00 0.00 C ATOM 0 H THR A 24 -4.049 -8.785 -4.829 1.00 0.00 H new ATOM 0 HA THR A 24 -1.648 -10.227 -4.907 1.00 0.00 H new ATOM 0 HB THR A 24 -2.801 -8.328 -6.935 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.408 -9.832 -6.437 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.815 -9.842 -8.633 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.585 -9.103 -7.580 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.076 -10.794 -7.324 1.00 0.00 H new ATOM 351 N VAL A 25 -1.309 -6.953 -5.005 1.00 0.00 N ATOM 352 CA VAL A 25 -0.332 -5.880 -4.876 1.00 0.00 C ATOM 353 C VAL A 25 0.395 -5.950 -3.538 1.00 0.00 C ATOM 354 O VAL A 25 1.624 -5.907 -3.487 1.00 0.00 O ATOM 355 CB VAL A 25 -0.989 -4.493 -5.021 1.00 0.00 C ATOM 356 CG1 VAL A 25 0.071 -3.406 -5.122 1.00 0.00 C ATOM 357 CG2 VAL A 25 -1.913 -4.461 -6.228 1.00 0.00 C ATOM 0 H VAL A 25 -2.280 -6.642 -5.030 1.00 0.00 H new ATOM 0 HA VAL A 25 0.388 -6.016 -5.683 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.588 -4.302 -4.130 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.413 -2.434 -5.224 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.686 -3.413 -4.222 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.700 -3.591 -5.993 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.367 -3.474 -6.313 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.340 -4.676 -7.130 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.695 -5.211 -6.107 1.00 0.00 H new ATOM 367 N GLU A 26 -0.365 -6.050 -2.454 1.00 0.00 N ATOM 368 CA GLU A 26 0.222 -6.115 -1.119 1.00 0.00 C ATOM 369 C GLU A 26 0.997 -7.417 -0.910 1.00 0.00 C ATOM 370 O GLU A 26 1.985 -7.444 -0.176 1.00 0.00 O ATOM 371 CB GLU A 26 -0.866 -5.974 -0.054 1.00 0.00 C ATOM 372 CG GLU A 26 -1.760 -4.761 -0.262 1.00 0.00 C ATOM 373 CD GLU A 26 -1.791 -3.841 0.944 1.00 0.00 C ATOM 374 OE1 GLU A 26 -1.537 -4.326 2.067 1.00 0.00 O ATOM 375 OE2 GLU A 26 -2.072 -2.637 0.764 1.00 0.00 O ATOM 0 H GLU A 26 -1.384 -6.088 -2.471 1.00 0.00 H new ATOM 0 HA GLU A 26 0.925 -5.287 -1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.481 -6.874 -0.052 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.397 -5.907 0.928 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.411 -4.203 -1.131 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.773 -5.096 -0.484 1.00 0.00 H new ATOM 382 N ARG A 27 0.549 -8.494 -1.552 1.00 0.00 N ATOM 383 CA ARG A 27 1.217 -9.789 -1.420 1.00 0.00 C ATOM 384 C ARG A 27 2.462 -9.849 -2.300 1.00 0.00 C ATOM 385 O ARG A 27 3.548 -10.197 -1.834 1.00 0.00 O ATOM 386 CB ARG A 27 0.264 -10.933 -1.788 1.00 0.00 C ATOM 387 CG ARG A 27 -0.177 -11.766 -0.595 1.00 0.00 C ATOM 388 CD ARG A 27 -1.512 -11.290 -0.043 1.00 0.00 C ATOM 389 NE ARG A 27 -2.631 -11.681 -0.898 1.00 0.00 N ATOM 390 CZ ARG A 27 -3.273 -12.845 -0.803 1.00 0.00 C ATOM 391 NH1 ARG A 27 -2.907 -13.744 0.104 1.00 0.00 N ATOM 392 NH2 ARG A 27 -4.284 -13.112 -1.618 1.00 0.00 N ATOM 0 H ARG A 27 -0.267 -8.498 -2.164 1.00 0.00 H new ATOM 0 HA ARG A 27 1.518 -9.904 -0.379 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.618 -10.517 -2.276 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.753 -11.583 -2.513 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -0.257 -12.812 -0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.581 -11.713 0.187 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.658 -11.701 0.956 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.496 -10.205 0.059 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.940 -11.022 -1.612 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.130 -13.546 0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.403 -14.633 0.171 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.570 -12.427 -2.317 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.776 -14.003 -1.546 1.00 0.00 H new ATOM 406 N GLU A 28 2.300 -9.508 -3.574 1.00 0.00 N ATOM 407 CA GLU A 28 3.412 -9.524 -4.518 1.00 0.00 C ATOM 408 C GLU A 28 4.423 -8.436 -4.182 1.00 0.00 C ATOM 409 O GLU A 28 5.630 -8.638 -4.307 1.00 0.00 O ATOM 410 CB GLU A 28 2.905 -9.341 -5.950 1.00 0.00 C ATOM 411 CG GLU A 28 2.035 -10.488 -6.438 1.00 0.00 C ATOM 412 CD GLU A 28 2.070 -10.639 -7.946 1.00 0.00 C ATOM 413 OE1 GLU A 28 1.787 -9.646 -8.649 1.00 0.00 O ATOM 414 OE2 GLU A 28 2.387 -11.748 -8.425 1.00 0.00 O ATOM 0 H GLU A 28 1.409 -9.217 -3.977 1.00 0.00 H new ATOM 0 HA GLU A 28 3.905 -10.493 -4.440 1.00 0.00 H new ATOM 0 HB2 GLU A 28 2.336 -8.413 -6.009 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.759 -9.234 -6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 28 2.369 -11.416 -5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 28 1.007 -10.323 -6.116 1.00 0.00 H new ATOM 421 N ASN A 29 3.925 -7.282 -3.753 1.00 0.00 N ATOM 422 CA ASN A 29 4.788 -6.161 -3.400 1.00 0.00 C ATOM 423 C ASN A 29 4.604 -5.765 -1.941 1.00 0.00 C ATOM 424 O ASN A 29 3.904 -4.800 -1.627 1.00 0.00 O ATOM 425 CB ASN A 29 4.501 -4.969 -4.310 1.00 0.00 C ATOM 426 CG ASN A 29 5.474 -3.831 -4.082 1.00 0.00 C ATOM 427 OD1 ASN A 29 5.984 -3.651 -2.972 1.00 0.00 O ATOM 428 ND2 ASN A 29 5.744 -3.059 -5.134 1.00 0.00 N ATOM 0 H ASN A 29 2.928 -7.098 -3.641 1.00 0.00 H new ATOM 0 HA ASN A 29 5.823 -6.473 -3.538 1.00 0.00 H new ATOM 0 HB2 ASN A 29 4.554 -5.287 -5.351 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.484 -4.617 -4.135 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.397 -2.281 -5.041 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.298 -3.246 -6.032 1.00 0.00 H new ATOM 435 N ARG A 30 5.253 -6.508 -1.052 1.00 0.00 N ATOM 436 CA ARG A 30 5.177 -6.241 0.379 1.00 0.00 C ATOM 437 C ARG A 30 5.741 -4.861 0.731 1.00 0.00 C ATOM 438 O ARG A 30 5.657 -4.430 1.881 1.00 0.00 O ATOM 439 CB ARG A 30 5.929 -7.325 1.158 1.00 0.00 C ATOM 440 CG ARG A 30 5.056 -8.080 2.149 1.00 0.00 C ATOM 441 CD ARG A 30 5.695 -8.134 3.529 1.00 0.00 C ATOM 442 NE ARG A 30 5.112 -9.183 4.364 1.00 0.00 N ATOM 443 CZ ARG A 30 5.714 -10.339 4.644 1.00 0.00 C ATOM 444 NH1 ARG A 30 6.915 -10.615 4.151 1.00 0.00 N ATOM 445 NH2 ARG A 30 5.108 -11.226 5.422 1.00 0.00 N ATOM 0 H ARG A 30 5.841 -7.304 -1.299 1.00 0.00 H new ATOM 0 HA ARG A 30 4.124 -6.253 0.660 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.360 -8.035 0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 30 6.759 -6.865 1.695 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.081 -7.598 2.217 1.00 0.00 H new ATOM 0 HG3 ARG A 30 4.885 -9.094 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.766 -8.307 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.574 -7.169 4.022 1.00 0.00 H new ATOM 0 HE ARG A 30 4.185 -9.020 4.758 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.388 -9.939 3.551 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.365 -11.503 4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.184 -11.023 5.804 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.566 -12.112 5.638 1.00 0.00 H new ATOM 459 N ASN A 31 6.316 -4.167 -0.254 1.00 0.00 N ATOM 460 CA ASN A 31 6.886 -2.846 -0.016 1.00 0.00 C ATOM 461 C ASN A 31 5.903 -1.735 -0.387 1.00 0.00 C ATOM 462 O ASN A 31 6.258 -0.556 -0.366 1.00 0.00 O ATOM 463 CB ASN A 31 8.180 -2.681 -0.809 1.00 0.00 C ATOM 464 CG ASN A 31 8.902 -1.390 -0.478 1.00 0.00 C ATOM 465 OD1 ASN A 31 9.600 -1.297 0.531 1.00 0.00 O ATOM 466 ND2 ASN A 31 8.740 -0.386 -1.331 1.00 0.00 N ATOM 0 H ASN A 31 6.397 -4.498 -1.216 1.00 0.00 H new ATOM 0 HA ASN A 31 7.100 -2.764 1.050 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.839 -3.525 -0.604 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.955 -2.705 -1.875 1.00 0.00 H new ATOM 0 HD21 ASN A 31 9.204 0.507 -1.162 1.00 0.00 H new ATOM 0 HD22 ASN A 31 8.152 -0.507 -2.155 1.00 0.00 H new ATOM 473 N VAL A 32 4.672 -2.111 -0.727 1.00 0.00 N ATOM 474 CA VAL A 32 3.658 -1.132 -1.102 1.00 0.00 C ATOM 475 C VAL A 32 2.274 -1.557 -0.626 1.00 0.00 C ATOM 476 O VAL A 32 2.080 -2.691 -0.186 1.00 0.00 O ATOM 477 CB VAL A 32 3.637 -0.912 -2.628 1.00 0.00 C ATOM 478 CG1 VAL A 32 5.036 -0.596 -3.134 1.00 0.00 C ATOM 479 CG2 VAL A 32 3.070 -2.127 -3.348 1.00 0.00 C ATOM 0 H VAL A 32 4.355 -3.080 -0.750 1.00 0.00 H new ATOM 0 HA VAL A 32 3.921 -0.194 -0.614 1.00 0.00 H new ATOM 0 HB VAL A 32 2.988 -0.063 -2.841 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.007 -0.443 -4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.403 0.309 -2.649 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.703 -1.427 -2.903 1.00 0.00 H new ATOM 0 HG21 VAL A 32 3.067 -1.944 -4.423 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.686 -2.999 -3.130 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.050 -2.309 -3.008 1.00 0.00 H new ATOM 489 N HIS A 33 1.315 -0.642 -0.716 1.00 0.00 N ATOM 490 CA HIS A 33 -0.054 -0.928 -0.296 1.00 0.00 C ATOM 491 C HIS A 33 -1.055 -0.490 -1.367 1.00 0.00 C ATOM 492 O HIS A 33 -0.908 0.572 -1.982 1.00 0.00 O ATOM 493 CB HIS A 33 -0.350 -0.260 1.061 1.00 0.00 C ATOM 494 CG HIS A 33 -1.069 1.056 0.981 1.00 0.00 C ATOM 495 ND1 HIS A 33 -2.213 1.329 1.701 1.00 0.00 N ATOM 496 CD2 HIS A 33 -0.797 2.177 0.274 1.00 0.00 C ATOM 497 CE1 HIS A 33 -2.612 2.560 1.438 1.00 0.00 C ATOM 498 NE2 HIS A 33 -1.770 3.095 0.575 1.00 0.00 N ATOM 0 H HIS A 33 1.459 0.302 -1.075 1.00 0.00 H new ATOM 0 HA HIS A 33 -0.161 -2.005 -0.170 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -0.946 -0.946 1.663 1.00 0.00 H new ATOM 0 HB3 HIS A 33 0.593 -0.110 1.588 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -2.678 0.681 2.337 1.00 0.00 H new ATOM 0 HD2 HIS A 33 0.033 2.322 -0.402 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -3.480 3.046 1.858 1.00 0.00 H new ATOM 507 N ALA A 34 -2.061 -1.328 -1.602 1.00 0.00 N ATOM 508 CA ALA A 34 -3.075 -1.039 -2.606 1.00 0.00 C ATOM 509 C ALA A 34 -4.399 -0.656 -1.960 1.00 0.00 C ATOM 510 O ALA A 34 -4.880 -1.332 -1.052 1.00 0.00 O ATOM 511 CB ALA A 34 -3.258 -2.236 -3.528 1.00 0.00 C ATOM 0 H ALA A 34 -2.194 -2.212 -1.110 1.00 0.00 H new ATOM 0 HA ALA A 34 -2.734 -0.188 -3.196 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -4.019 -2.007 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -2.315 -2.458 -4.027 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.571 -3.101 -2.943 1.00 0.00 H new ATOM 517 N ILE A 35 -4.982 0.436 -2.442 1.00 0.00 N ATOM 518 CA ILE A 35 -6.255 0.923 -1.923 1.00 0.00 C ATOM 519 C ILE A 35 -7.382 0.665 -2.913 1.00 0.00 C ATOM 520 O ILE A 35 -7.409 1.236 -4.004 1.00 0.00 O ATOM 521 CB ILE A 35 -6.198 2.428 -1.618 1.00 0.00 C ATOM 522 CG1 ILE A 35 -4.938 2.762 -0.821 1.00 0.00 C ATOM 523 CG2 ILE A 35 -7.443 2.865 -0.861 1.00 0.00 C ATOM 524 CD1 ILE A 35 -3.725 3.009 -1.689 1.00 0.00 C ATOM 0 H ILE A 35 -4.591 1.003 -3.195 1.00 0.00 H new ATOM 0 HA ILE A 35 -6.449 0.378 -0.999 1.00 0.00 H new ATOM 0 HB ILE A 35 -6.163 2.972 -2.562 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -5.126 3.647 -0.212 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -4.724 1.943 -0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.386 3.933 -0.653 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.327 2.659 -1.465 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.509 2.316 0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -2.867 3.240 -1.058 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -3.512 2.117 -2.279 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.921 3.848 -2.357 1.00 0.00 H new ATOM 536 N VAL A 36 -8.316 -0.194 -2.529 1.00 0.00 N ATOM 537 CA VAL A 36 -9.441 -0.520 -3.384 1.00 0.00 C ATOM 538 C VAL A 36 -10.520 0.554 -3.311 1.00 0.00 C ATOM 539 O VAL A 36 -11.078 0.823 -2.247 1.00 0.00 O ATOM 540 CB VAL A 36 -10.046 -1.880 -2.996 1.00 0.00 C ATOM 541 CG1 VAL A 36 -11.181 -2.259 -3.937 1.00 0.00 C ATOM 542 CG2 VAL A 36 -8.970 -2.955 -2.980 1.00 0.00 C ATOM 0 H VAL A 36 -8.314 -0.676 -1.630 1.00 0.00 H new ATOM 0 HA VAL A 36 -9.067 -0.572 -4.406 1.00 0.00 H new ATOM 0 HB VAL A 36 -10.461 -1.796 -1.992 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -11.592 -3.224 -3.641 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -11.963 -1.501 -3.887 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -10.802 -2.323 -4.957 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -9.415 -3.911 -2.704 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -8.522 -3.036 -3.970 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -8.201 -2.689 -2.255 1.00 0.00 H new ATOM 552 N LEU A 37 -10.802 1.160 -4.457 1.00 0.00 N ATOM 553 CA LEU A 37 -11.812 2.205 -4.550 1.00 0.00 C ATOM 554 C LEU A 37 -12.487 2.166 -5.915 1.00 0.00 C ATOM 555 O LEU A 37 -11.897 1.708 -6.890 1.00 0.00 O ATOM 556 CB LEU A 37 -11.192 3.584 -4.305 1.00 0.00 C ATOM 557 CG LEU A 37 -9.737 3.752 -4.765 1.00 0.00 C ATOM 558 CD1 LEU A 37 -9.680 4.507 -6.084 1.00 0.00 C ATOM 559 CD2 LEU A 37 -8.926 4.469 -3.698 1.00 0.00 C ATOM 0 H LEU A 37 -10.341 0.943 -5.341 1.00 0.00 H new ATOM 0 HA LEU A 37 -12.562 2.025 -3.780 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -11.802 4.331 -4.812 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.244 3.801 -3.238 1.00 0.00 H new ATOM 0 HG LEU A 37 -9.304 2.764 -4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -8.641 4.617 -6.396 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -10.230 3.953 -6.845 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -10.128 5.493 -5.959 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -7.896 4.581 -4.038 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -9.357 5.453 -3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.943 3.887 -2.776 1.00 0.00 H new ATOM 571 N LYS A 38 -13.728 2.632 -5.982 1.00 0.00 N ATOM 572 CA LYS A 38 -14.474 2.625 -7.239 1.00 0.00 C ATOM 573 C LYS A 38 -14.194 3.874 -8.071 1.00 0.00 C ATOM 574 O LYS A 38 -13.790 4.910 -7.544 1.00 0.00 O ATOM 575 CB LYS A 38 -15.981 2.502 -6.982 1.00 0.00 C ATOM 576 CG LYS A 38 -16.486 3.342 -5.818 1.00 0.00 C ATOM 577 CD LYS A 38 -17.074 2.471 -4.718 1.00 0.00 C ATOM 578 CE LYS A 38 -16.004 1.993 -3.749 1.00 0.00 C ATOM 579 NZ LYS A 38 -15.282 0.792 -4.259 1.00 0.00 N ATOM 0 H LYS A 38 -14.238 3.018 -5.188 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.136 1.756 -7.804 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -16.517 2.793 -7.885 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -16.222 1.456 -6.792 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -15.667 3.937 -5.414 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -17.242 4.042 -6.174 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -17.833 3.034 -4.174 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -17.573 1.610 -5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -15.290 2.797 -3.573 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -16.464 1.759 -2.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -15.462 -0.015 -3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -15.619 0.565 -5.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.261 0.987 -4.288 1.00 0.00 H new ATOM 593 N GLU A 39 -14.422 3.760 -9.378 1.00 0.00 N ATOM 594 CA GLU A 39 -14.202 4.865 -10.306 1.00 0.00 C ATOM 595 C GLU A 39 -14.890 6.140 -9.827 1.00 0.00 C ATOM 596 O GLU A 39 -16.114 6.189 -9.698 1.00 0.00 O ATOM 597 CB GLU A 39 -14.720 4.493 -11.697 1.00 0.00 C ATOM 598 CG GLU A 39 -16.108 3.874 -11.679 1.00 0.00 C ATOM 599 CD GLU A 39 -16.791 3.931 -13.032 1.00 0.00 C ATOM 600 OE1 GLU A 39 -16.681 4.975 -13.709 1.00 0.00 O ATOM 601 OE2 GLU A 39 -17.438 2.933 -13.412 1.00 0.00 O ATOM 0 H GLU A 39 -14.762 2.906 -9.820 1.00 0.00 H new ATOM 0 HA GLU A 39 -13.129 5.053 -10.352 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -14.737 5.386 -12.321 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -14.024 3.793 -12.160 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -16.034 2.835 -11.357 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -16.723 4.393 -10.944 1.00 0.00 H new ATOM 608 N GLY A 40 -14.095 7.172 -9.568 1.00 0.00 N ATOM 609 CA GLY A 40 -14.641 8.434 -9.109 1.00 0.00 C ATOM 610 C GLY A 40 -14.312 8.718 -7.655 1.00 0.00 C ATOM 611 O GLY A 40 -14.591 9.807 -7.153 1.00 0.00 O ATOM 0 H GLY A 40 -13.080 7.156 -9.668 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.252 9.241 -9.730 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -15.723 8.426 -9.238 1.00 0.00 H new ATOM 615 N SER A 41 -13.718 7.740 -6.976 1.00 0.00 N ATOM 616 CA SER A 41 -13.353 7.902 -5.575 1.00 0.00 C ATOM 617 C SER A 41 -12.351 9.037 -5.409 1.00 0.00 C ATOM 618 O SER A 41 -11.982 9.701 -6.378 1.00 0.00 O ATOM 619 CB SER A 41 -12.764 6.600 -5.025 1.00 0.00 C ATOM 620 OG SER A 41 -12.343 6.757 -3.680 1.00 0.00 O ATOM 0 H SER A 41 -13.481 6.831 -7.373 1.00 0.00 H new ATOM 0 HA SER A 41 -14.254 8.148 -5.013 1.00 0.00 H new ATOM 0 HB2 SER A 41 -13.509 5.806 -5.086 1.00 0.00 H new ATOM 0 HB3 SER A 41 -11.919 6.292 -5.640 1.00 0.00 H new ATOM 0 HG SER A 41 -11.372 6.890 -3.654 1.00 0.00 H new ATOM 626 N ALA A 42 -11.911 9.253 -4.174 1.00 0.00 N ATOM 627 CA ALA A 42 -10.944 10.304 -3.881 1.00 0.00 C ATOM 628 C ALA A 42 -9.526 9.773 -4.048 1.00 0.00 C ATOM 629 O ALA A 42 -8.958 9.194 -3.120 1.00 0.00 O ATOM 630 CB ALA A 42 -11.158 10.837 -2.471 1.00 0.00 C ATOM 0 H ALA A 42 -12.209 8.715 -3.360 1.00 0.00 H new ATOM 0 HA ALA A 42 -11.089 11.125 -4.583 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.430 11.621 -2.264 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -12.165 11.245 -2.385 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -11.032 10.027 -1.753 1.00 0.00 H new ATOM 636 N MET A 43 -8.965 9.948 -5.242 1.00 0.00 N ATOM 637 CA MET A 43 -7.625 9.473 -5.530 1.00 0.00 C ATOM 638 C MET A 43 -6.752 10.587 -6.069 1.00 0.00 C ATOM 639 O MET A 43 -7.054 11.180 -7.105 1.00 0.00 O ATOM 640 CB MET A 43 -7.664 8.337 -6.548 1.00 0.00 C ATOM 641 CG MET A 43 -8.579 8.594 -7.731 1.00 0.00 C ATOM 642 SD MET A 43 -7.871 8.004 -9.282 1.00 0.00 S ATOM 643 CE MET A 43 -8.081 9.443 -10.326 1.00 0.00 C ATOM 0 H MET A 43 -9.423 10.417 -6.023 1.00 0.00 H new ATOM 0 HA MET A 43 -7.201 9.111 -4.593 1.00 0.00 H new ATOM 0 HB2 MET A 43 -6.654 8.159 -6.916 1.00 0.00 H new ATOM 0 HB3 MET A 43 -7.985 7.425 -6.046 1.00 0.00 H new ATOM 0 HG2 MET A 43 -9.537 8.102 -7.561 1.00 0.00 H new ATOM 0 HG3 MET A 43 -8.779 9.663 -7.808 1.00 0.00 H new ATOM 0 HE1 MET A 43 -7.142 9.665 -10.833 1.00 0.00 H new ATOM 0 HE2 MET A 43 -8.855 9.245 -11.067 1.00 0.00 H new ATOM 0 HE3 MET A 43 -8.374 10.296 -9.715 1.00 0.00 H new ATOM 653 N THR A 44 -5.660 10.859 -5.374 1.00 0.00 N ATOM 654 CA THR A 44 -4.739 11.889 -5.808 1.00 0.00 C ATOM 655 C THR A 44 -4.016 11.428 -7.067 1.00 0.00 C ATOM 656 O THR A 44 -3.917 10.224 -7.329 1.00 0.00 O ATOM 657 CB THR A 44 -3.731 12.211 -4.706 1.00 0.00 C ATOM 658 OG1 THR A 44 -3.585 11.113 -3.823 1.00 0.00 O ATOM 659 CG2 THR A 44 -4.118 13.417 -3.880 1.00 0.00 C ATOM 0 H THR A 44 -5.393 10.383 -4.512 1.00 0.00 H new ATOM 0 HA THR A 44 -5.302 12.796 -6.028 1.00 0.00 H new ATOM 0 HB THR A 44 -2.796 12.428 -5.222 1.00 0.00 H new ATOM 0 HG1 THR A 44 -2.934 11.338 -3.126 1.00 0.00 H new ATOM 0 HG21 THR A 44 -3.361 13.592 -3.115 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.191 14.292 -4.526 1.00 0.00 H new ATOM 0 HG23 THR A 44 -5.081 13.237 -3.403 1.00 0.00 H new ATOM 667 N LYS A 45 -3.525 12.385 -7.846 1.00 0.00 N ATOM 668 CA LYS A 45 -2.817 12.075 -9.080 1.00 0.00 C ATOM 669 C LYS A 45 -1.333 11.850 -8.818 1.00 0.00 C ATOM 670 O LYS A 45 -0.654 11.162 -9.581 1.00 0.00 O ATOM 671 CB LYS A 45 -3.004 13.193 -10.095 1.00 0.00 C ATOM 672 CG LYS A 45 -4.217 13.007 -10.992 1.00 0.00 C ATOM 673 CD LYS A 45 -5.513 13.052 -10.197 1.00 0.00 C ATOM 674 CE LYS A 45 -6.727 12.860 -11.096 1.00 0.00 C ATOM 675 NZ LYS A 45 -7.743 13.930 -10.895 1.00 0.00 N ATOM 0 H LYS A 45 -3.605 13.382 -7.644 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.237 11.154 -9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.097 14.141 -9.565 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.111 13.261 -10.716 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.230 13.786 -11.754 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.142 12.053 -11.513 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.499 12.275 -9.432 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.590 14.008 -9.679 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.409 12.853 -12.139 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.178 11.889 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -8.553 13.762 -11.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.066 13.921 -9.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.321 14.855 -11.113 1.00 0.00 H new ATOM 689 N ASP A 46 -0.834 12.436 -7.735 1.00 0.00 N ATOM 690 CA ASP A 46 0.572 12.306 -7.367 1.00 0.00 C ATOM 691 C ASP A 46 1.021 10.848 -7.412 1.00 0.00 C ATOM 692 O ASP A 46 0.274 9.946 -7.034 1.00 0.00 O ATOM 693 CB ASP A 46 0.808 12.878 -5.969 1.00 0.00 C ATOM 694 CG ASP A 46 2.187 13.488 -5.821 1.00 0.00 C ATOM 695 OD1 ASP A 46 2.688 14.071 -6.807 1.00 0.00 O ATOM 696 OD2 ASP A 46 2.768 13.384 -4.720 1.00 0.00 O ATOM 0 H ASP A 46 -1.384 13.008 -7.094 1.00 0.00 H new ATOM 0 HA ASP A 46 1.161 12.869 -8.091 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.054 13.636 -5.757 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.682 12.087 -5.230 1.00 0.00 H new ATOM 701 N PHE A 47 2.245 10.629 -7.878 1.00 0.00 N ATOM 702 CA PHE A 47 2.797 9.285 -7.976 1.00 0.00 C ATOM 703 C PHE A 47 3.384 8.833 -6.638 1.00 0.00 C ATOM 704 O PHE A 47 4.117 9.581 -5.990 1.00 0.00 O ATOM 705 CB PHE A 47 3.868 9.239 -9.067 1.00 0.00 C ATOM 706 CG PHE A 47 4.641 7.956 -9.088 1.00 0.00 C ATOM 707 CD1 PHE A 47 5.738 7.781 -8.262 1.00 0.00 C ATOM 708 CD2 PHE A 47 4.254 6.916 -9.913 1.00 0.00 C ATOM 709 CE1 PHE A 47 6.438 6.592 -8.263 1.00 0.00 C ATOM 710 CE2 PHE A 47 4.947 5.724 -9.914 1.00 0.00 C ATOM 711 CZ PHE A 47 6.040 5.561 -9.088 1.00 0.00 C ATOM 0 H PHE A 47 2.874 11.367 -8.194 1.00 0.00 H new ATOM 0 HA PHE A 47 1.990 8.601 -8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 47 3.394 9.385 -10.038 1.00 0.00 H new ATOM 0 HB3 PHE A 47 4.560 10.069 -8.922 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.049 8.584 -7.610 1.00 0.00 H new ATOM 0 HD2 PHE A 47 3.400 7.039 -10.563 1.00 0.00 H new ATOM 0 HE1 PHE A 47 7.296 6.469 -7.619 1.00 0.00 H new ATOM 0 HE2 PHE A 47 4.634 4.918 -10.561 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.583 4.627 -9.087 1.00 0.00 H new ATOM 721 N ARG A 48 3.059 7.603 -6.235 1.00 0.00 N ATOM 722 CA ARG A 48 3.557 7.044 -4.977 1.00 0.00 C ATOM 723 C ARG A 48 3.785 5.538 -5.105 1.00 0.00 C ATOM 724 O ARG A 48 2.841 4.769 -5.295 1.00 0.00 O ATOM 725 CB ARG A 48 2.580 7.328 -3.833 1.00 0.00 C ATOM 726 CG ARG A 48 2.026 8.742 -3.837 1.00 0.00 C ATOM 727 CD ARG A 48 1.704 9.229 -2.433 1.00 0.00 C ATOM 728 NE ARG A 48 0.934 8.250 -1.668 1.00 0.00 N ATOM 729 CZ ARG A 48 0.154 8.563 -0.635 1.00 0.00 C ATOM 730 NH1 ARG A 48 0.031 9.825 -0.243 1.00 0.00 N ATOM 731 NH2 ARG A 48 -0.507 7.609 0.009 1.00 0.00 N ATOM 0 H ARG A 48 2.453 6.975 -6.762 1.00 0.00 H new ATOM 0 HA ARG A 48 4.509 7.524 -4.752 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.751 6.623 -3.892 1.00 0.00 H new ATOM 0 HB3 ARG A 48 3.084 7.148 -2.884 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.750 9.414 -4.297 1.00 0.00 H new ATOM 0 HG3 ARG A 48 1.125 8.777 -4.449 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.632 9.450 -1.906 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.143 10.161 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 48 0.998 7.269 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.536 10.563 -0.734 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -0.568 10.057 0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.417 6.637 -0.287 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.105 7.848 0.800 1.00 0.00 H new ATOM 745 N CYS A 49 5.047 5.128 -5.010 1.00 0.00 N ATOM 746 CA CYS A 49 5.416 3.717 -5.116 1.00 0.00 C ATOM 747 C CYS A 49 4.745 2.881 -4.034 1.00 0.00 C ATOM 748 O CYS A 49 4.340 1.746 -4.277 1.00 0.00 O ATOM 749 CB CYS A 49 6.935 3.560 -5.015 1.00 0.00 C ATOM 750 SG CYS A 49 7.792 3.518 -6.620 1.00 0.00 S ATOM 0 H CYS A 49 5.836 5.756 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 49 5.073 3.359 -6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.335 4.384 -4.424 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.158 2.641 -4.473 1.00 0.00 H new ATOM 0 HG CYS A 49 7.348 4.479 -7.375 1.00 0.00 H new ATOM 755 N ASP A 50 4.633 3.437 -2.837 1.00 0.00 N ATOM 756 CA ASP A 50 4.017 2.722 -1.730 1.00 0.00 C ATOM 757 C ASP A 50 2.497 2.769 -1.813 1.00 0.00 C ATOM 758 O ASP A 50 1.815 2.239 -0.940 1.00 0.00 O ATOM 759 CB ASP A 50 4.470 3.306 -0.391 1.00 0.00 C ATOM 760 CG ASP A 50 4.220 4.800 -0.290 1.00 0.00 C ATOM 761 OD1 ASP A 50 4.678 5.542 -1.183 1.00 0.00 O ATOM 762 OD2 ASP A 50 3.563 5.227 0.683 1.00 0.00 O ATOM 0 H ASP A 50 4.959 4.376 -2.608 1.00 0.00 H new ATOM 0 HA ASP A 50 4.337 1.682 -1.799 1.00 0.00 H new ATOM 0 HB2 ASP A 50 3.945 2.798 0.418 1.00 0.00 H new ATOM 0 HB3 ASP A 50 5.533 3.109 -0.254 1.00 0.00 H new ATOM 767 N ARG A 51 1.966 3.402 -2.858 1.00 0.00 N ATOM 768 CA ARG A 51 0.525 3.510 -3.021 1.00 0.00 C ATOM 769 C ARG A 51 0.082 3.013 -4.387 1.00 0.00 C ATOM 770 O ARG A 51 0.619 3.424 -5.415 1.00 0.00 O ATOM 771 CB ARG A 51 0.085 4.962 -2.837 1.00 0.00 C ATOM 772 CG ARG A 51 -1.400 5.127 -2.568 1.00 0.00 C ATOM 773 CD ARG A 51 -1.835 6.573 -2.736 1.00 0.00 C ATOM 774 NE ARG A 51 -1.914 6.967 -4.142 1.00 0.00 N ATOM 775 CZ ARG A 51 -1.782 8.221 -4.572 1.00 0.00 C ATOM 776 NH1 ARG A 51 -1.575 9.210 -3.710 1.00 0.00 N ATOM 777 NH2 ARG A 51 -1.860 8.489 -5.869 1.00 0.00 N ATOM 0 H ARG A 51 2.512 3.844 -3.598 1.00 0.00 H new ATOM 0 HA ARG A 51 0.056 2.885 -2.261 1.00 0.00 H new ATOM 0 HB2 ARG A 51 0.645 5.399 -2.010 1.00 0.00 H new ATOM 0 HB3 ARG A 51 0.347 5.527 -3.732 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -1.968 4.493 -3.249 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.628 4.792 -1.556 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -2.808 6.715 -2.266 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -1.132 7.225 -2.217 1.00 0.00 H new ATOM 0 HE ARG A 51 -2.080 6.238 -4.835 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -1.516 9.012 -2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -1.475 10.168 -4.047 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -2.021 7.735 -6.537 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -1.759 9.449 -6.198 1.00 0.00 H new ATOM 791 N VAL A 52 -0.911 2.136 -4.388 1.00 0.00 N ATOM 792 CA VAL A 52 -1.452 1.593 -5.626 1.00 0.00 C ATOM 793 C VAL A 52 -2.966 1.747 -5.639 1.00 0.00 C ATOM 794 O VAL A 52 -3.663 1.113 -4.847 1.00 0.00 O ATOM 795 CB VAL A 52 -1.091 0.104 -5.805 1.00 0.00 C ATOM 796 CG1 VAL A 52 -1.588 -0.413 -7.148 1.00 0.00 C ATOM 797 CG2 VAL A 52 0.410 -0.101 -5.673 1.00 0.00 C ATOM 0 H VAL A 52 -1.360 1.784 -3.542 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.009 2.151 -6.451 1.00 0.00 H new ATOM 0 HB VAL A 52 -1.585 -0.465 -5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.323 -1.465 -7.254 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.671 -0.305 -7.201 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.126 0.160 -7.952 1.00 0.00 H new ATOM 0 HG21 VAL A 52 0.646 -1.157 -5.802 1.00 0.00 H new ATOM 0 HG22 VAL A 52 0.925 0.482 -6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.736 0.225 -4.686 1.00 0.00 H new ATOM 807 N TRP A 53 -3.477 2.591 -6.535 1.00 0.00 N ATOM 808 CA TRP A 53 -4.918 2.815 -6.621 1.00 0.00 C ATOM 809 C TRP A 53 -5.579 1.665 -7.360 1.00 0.00 C ATOM 810 O TRP A 53 -5.102 1.230 -8.409 1.00 0.00 O ATOM 811 CB TRP A 53 -5.244 4.122 -7.366 1.00 0.00 C ATOM 812 CG TRP A 53 -5.015 5.404 -6.606 1.00 0.00 C ATOM 813 CD1 TRP A 53 -4.534 6.573 -7.118 1.00 0.00 C ATOM 814 CD2 TRP A 53 -5.278 5.657 -5.226 1.00 0.00 C ATOM 815 NE1 TRP A 53 -4.493 7.538 -6.143 1.00 0.00 N ATOM 816 CE2 TRP A 53 -4.928 6.994 -4.968 1.00 0.00 C ATOM 817 CE3 TRP A 53 -5.769 4.883 -4.187 1.00 0.00 C ATOM 818 CZ2 TRP A 53 -5.055 7.568 -3.707 1.00 0.00 C ATOM 819 CZ3 TRP A 53 -5.897 5.450 -2.933 1.00 0.00 C ATOM 820 CH2 TRP A 53 -5.537 6.782 -2.702 1.00 0.00 C ATOM 0 H TRP A 53 -2.922 3.125 -7.204 1.00 0.00 H new ATOM 0 HA TRP A 53 -5.297 2.884 -5.601 1.00 0.00 H new ATOM 0 HB2 TRP A 53 -4.646 4.154 -8.277 1.00 0.00 H new ATOM 0 HB3 TRP A 53 -6.290 4.089 -7.672 1.00 0.00 H new ATOM 0 HD1 TRP A 53 -4.229 6.718 -8.144 1.00 0.00 H new ATOM 0 HE1 TRP A 53 -4.188 8.502 -6.274 1.00 0.00 H new ATOM 0 HE3 TRP A 53 -6.047 3.853 -4.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 -4.782 8.598 -3.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -6.281 4.855 -2.118 1.00 0.00 H new ATOM 0 HH2 TRP A 53 -5.643 7.195 -1.710 1.00 0.00 H new ATOM 831 N VAL A 54 -6.674 1.171 -6.803 1.00 0.00 N ATOM 832 CA VAL A 54 -7.404 0.073 -7.403 1.00 0.00 C ATOM 833 C VAL A 54 -8.823 0.519 -7.740 1.00 0.00 C ATOM 834 O VAL A 54 -9.726 0.420 -6.911 1.00 0.00 O ATOM 835 CB VAL A 54 -7.432 -1.141 -6.450 1.00 0.00 C ATOM 836 CG1 VAL A 54 -8.422 -2.203 -6.918 1.00 0.00 C ATOM 837 CG2 VAL A 54 -6.039 -1.737 -6.310 1.00 0.00 C ATOM 0 H VAL A 54 -7.076 1.518 -5.932 1.00 0.00 H new ATOM 0 HA VAL A 54 -6.900 -0.226 -8.322 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.766 -0.788 -5.474 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.413 -3.041 -6.221 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -9.424 -1.775 -6.957 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.138 -2.553 -7.911 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.075 -2.592 -5.635 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -5.682 -2.061 -7.288 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -5.360 -0.985 -5.907 1.00 0.00 H new ATOM 847 N ILE A 55 -9.005 1.031 -8.955 1.00 0.00 N ATOM 848 CA ILE A 55 -10.311 1.507 -9.390 1.00 0.00 C ATOM 849 C ILE A 55 -11.205 0.357 -9.820 1.00 0.00 C ATOM 850 O ILE A 55 -10.887 -0.392 -10.746 1.00 0.00 O ATOM 851 CB ILE A 55 -10.196 2.521 -10.544 1.00 0.00 C ATOM 852 CG1 ILE A 55 -9.144 3.587 -10.218 1.00 0.00 C ATOM 853 CG2 ILE A 55 -11.547 3.163 -10.822 1.00 0.00 C ATOM 854 CD1 ILE A 55 -7.971 3.595 -11.175 1.00 0.00 C ATOM 0 H ILE A 55 -8.266 1.126 -9.652 1.00 0.00 H new ATOM 0 HA ILE A 55 -10.759 2.006 -8.531 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.878 1.992 -11.442 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.618 4.568 -10.230 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -8.775 3.423 -9.206 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.449 3.877 -11.640 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.266 2.392 -11.098 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.895 3.681 -9.928 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -7.268 4.375 -10.882 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -7.472 2.627 -11.147 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -8.328 3.790 -12.186 1.00 0.00 H new ATOM 866 N VAL A 56 -12.328 0.222 -9.131 1.00 0.00 N ATOM 867 CA VAL A 56 -13.277 -0.832 -9.424 1.00 0.00 C ATOM 868 C VAL A 56 -14.611 -0.264 -9.891 1.00 0.00 C ATOM 869 O VAL A 56 -14.909 0.911 -9.676 1.00 0.00 O ATOM 870 CB VAL A 56 -13.510 -1.737 -8.197 1.00 0.00 C ATOM 871 CG1 VAL A 56 -12.214 -2.413 -7.775 1.00 0.00 C ATOM 872 CG2 VAL A 56 -14.099 -0.936 -7.044 1.00 0.00 C ATOM 0 H VAL A 56 -12.602 0.834 -8.362 1.00 0.00 H new ATOM 0 HA VAL A 56 -12.845 -1.429 -10.227 1.00 0.00 H new ATOM 0 HB VAL A 56 -14.224 -2.512 -8.474 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -12.400 -3.047 -6.908 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -11.838 -3.023 -8.596 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -11.475 -1.654 -7.518 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -14.256 -1.592 -6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -13.411 -0.137 -6.767 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -15.052 -0.505 -7.350 1.00 0.00 H new ATOM 882 N ASN A 57 -15.413 -1.108 -10.530 1.00 0.00 N ATOM 883 CA ASN A 57 -16.715 -0.690 -11.026 1.00 0.00 C ATOM 884 C ASN A 57 -17.760 -0.732 -9.916 1.00 0.00 C ATOM 885 O ASN A 57 -17.437 -0.971 -8.752 1.00 0.00 O ATOM 886 CB ASN A 57 -17.149 -1.575 -12.197 1.00 0.00 C ATOM 887 CG ASN A 57 -17.340 -3.025 -11.794 1.00 0.00 C ATOM 888 OD1 ASN A 57 -17.418 -3.349 -10.610 1.00 0.00 O ATOM 889 ND2 ASN A 57 -17.415 -3.907 -12.784 1.00 0.00 N ATOM 0 H ASN A 57 -15.183 -2.084 -10.716 1.00 0.00 H new ATOM 0 HA ASN A 57 -16.630 0.339 -11.376 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -18.081 -1.191 -12.611 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -16.401 -1.517 -12.988 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -17.542 -4.897 -12.576 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -17.345 -3.594 -13.752 1.00 0.00 H new ATOM 896 N ASP A 58 -19.011 -0.487 -10.285 1.00 0.00 N ATOM 897 CA ASP A 58 -20.109 -0.483 -9.324 1.00 0.00 C ATOM 898 C ASP A 58 -20.228 -1.823 -8.601 1.00 0.00 C ATOM 899 O ASP A 58 -20.802 -1.900 -7.515 1.00 0.00 O ATOM 900 CB ASP A 58 -21.425 -0.160 -10.033 1.00 0.00 C ATOM 901 CG ASP A 58 -21.680 -1.071 -11.219 1.00 0.00 C ATOM 902 OD1 ASP A 58 -20.904 -1.003 -12.197 1.00 0.00 O ATOM 903 OD2 ASP A 58 -22.652 -1.853 -11.169 1.00 0.00 O ATOM 0 H ASP A 58 -19.292 -0.288 -11.245 1.00 0.00 H new ATOM 0 HA ASP A 58 -19.896 0.284 -8.580 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -22.248 -0.251 -9.325 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -21.408 0.876 -10.371 1.00 0.00 H new ATOM 908 N HIS A 59 -19.695 -2.878 -9.210 1.00 0.00 N ATOM 909 CA HIS A 59 -19.760 -4.211 -8.621 1.00 0.00 C ATOM 910 C HIS A 59 -18.562 -4.488 -7.714 1.00 0.00 C ATOM 911 O HIS A 59 -18.591 -5.414 -6.904 1.00 0.00 O ATOM 912 CB HIS A 59 -19.829 -5.270 -9.723 1.00 0.00 C ATOM 913 CG HIS A 59 -21.189 -5.869 -9.885 1.00 0.00 C ATOM 914 ND1 HIS A 59 -22.002 -6.188 -8.817 1.00 0.00 N ATOM 915 CD2 HIS A 59 -21.885 -6.204 -10.998 1.00 0.00 C ATOM 916 CE1 HIS A 59 -23.137 -6.693 -9.266 1.00 0.00 C ATOM 917 NE2 HIS A 59 -23.092 -6.713 -10.585 1.00 0.00 N ATOM 0 H HIS A 59 -19.215 -2.836 -10.109 1.00 0.00 H new ATOM 0 HA HIS A 59 -20.662 -4.257 -8.010 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -19.523 -4.821 -10.668 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -19.115 -6.063 -9.500 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -21.553 -6.092 -12.019 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -23.962 -7.032 -8.657 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -23.833 -7.052 -11.198 1.00 0.00 H new ATOM 926 N GLY A 60 -17.509 -3.691 -7.858 1.00 0.00 N ATOM 927 CA GLY A 60 -16.323 -3.886 -7.048 1.00 0.00 C ATOM 928 C GLY A 60 -15.244 -4.644 -7.797 1.00 0.00 C ATOM 929 O GLY A 60 -14.358 -5.245 -7.188 1.00 0.00 O ATOM 0 H GLY A 60 -17.456 -2.916 -8.519 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -15.935 -2.917 -6.734 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -16.588 -4.432 -6.142 1.00 0.00 H new ATOM 933 N VAL A 61 -15.318 -4.603 -9.124 1.00 0.00 N ATOM 934 CA VAL A 61 -14.345 -5.277 -9.974 1.00 0.00 C ATOM 935 C VAL A 61 -13.313 -4.280 -10.482 1.00 0.00 C ATOM 936 O VAL A 61 -13.640 -3.127 -10.740 1.00 0.00 O ATOM 937 CB VAL A 61 -15.032 -5.956 -11.175 1.00 0.00 C ATOM 938 CG1 VAL A 61 -14.025 -6.755 -11.988 1.00 0.00 C ATOM 939 CG2 VAL A 61 -16.176 -6.843 -10.704 1.00 0.00 C ATOM 0 H VAL A 61 -16.047 -4.106 -9.636 1.00 0.00 H new ATOM 0 HA VAL A 61 -13.852 -6.043 -9.375 1.00 0.00 H new ATOM 0 HB VAL A 61 -15.446 -5.180 -11.819 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -14.530 -7.226 -12.831 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -13.246 -6.089 -12.358 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -13.576 -7.523 -11.358 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -16.649 -7.314 -11.565 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -15.789 -7.613 -10.037 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -16.910 -6.238 -10.172 1.00 0.00 H new ATOM 949 N VAL A 62 -12.066 -4.713 -10.604 1.00 0.00 N ATOM 950 CA VAL A 62 -11.001 -3.834 -11.074 1.00 0.00 C ATOM 951 C VAL A 62 -11.120 -3.584 -12.570 1.00 0.00 C ATOM 952 O VAL A 62 -10.999 -4.506 -13.377 1.00 0.00 O ATOM 953 CB VAL A 62 -9.610 -4.416 -10.768 1.00 0.00 C ATOM 954 CG1 VAL A 62 -8.521 -3.419 -11.135 1.00 0.00 C ATOM 955 CG2 VAL A 62 -9.512 -4.811 -9.303 1.00 0.00 C ATOM 0 H VAL A 62 -11.766 -5.663 -10.385 1.00 0.00 H new ATOM 0 HA VAL A 62 -11.112 -2.890 -10.540 1.00 0.00 H new ATOM 0 HB VAL A 62 -9.467 -5.311 -11.373 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -7.544 -3.848 -10.911 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.582 -3.189 -12.199 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.656 -2.504 -10.558 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -8.522 -5.221 -9.102 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -9.675 -3.933 -8.678 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -10.269 -5.562 -9.077 1.00 0.00 H new ATOM 965 N THR A 63 -11.364 -2.330 -12.934 1.00 0.00 N ATOM 966 CA THR A 63 -11.507 -1.960 -14.335 1.00 0.00 C ATOM 967 C THR A 63 -10.197 -1.437 -14.909 1.00 0.00 C ATOM 968 O THR A 63 -9.918 -1.612 -16.095 1.00 0.00 O ATOM 969 CB THR A 63 -12.598 -0.904 -14.499 1.00 0.00 C ATOM 970 OG1 THR A 63 -12.210 0.317 -13.896 1.00 0.00 O ATOM 971 CG2 THR A 63 -13.926 -1.313 -13.898 1.00 0.00 C ATOM 0 H THR A 63 -11.467 -1.555 -12.279 1.00 0.00 H new ATOM 0 HA THR A 63 -11.788 -2.858 -14.885 1.00 0.00 H new ATOM 0 HB THR A 63 -12.727 -0.789 -15.575 1.00 0.00 H new ATOM 0 HG1 THR A 63 -12.922 0.981 -14.014 1.00 0.00 H new ATOM 0 HG21 THR A 63 -14.655 -0.517 -14.050 1.00 0.00 H new ATOM 0 HG22 THR A 63 -14.278 -2.225 -14.380 1.00 0.00 H new ATOM 0 HG23 THR A 63 -13.802 -1.492 -12.830 1.00 0.00 H new ATOM 979 N SER A 64 -9.396 -0.787 -14.072 1.00 0.00 N ATOM 980 CA SER A 64 -8.125 -0.237 -14.523 1.00 0.00 C ATOM 981 C SER A 64 -6.949 -1.069 -14.028 1.00 0.00 C ATOM 982 O SER A 64 -7.063 -1.810 -13.052 1.00 0.00 O ATOM 983 CB SER A 64 -7.968 1.208 -14.054 1.00 0.00 C ATOM 984 OG SER A 64 -8.557 1.395 -12.784 1.00 0.00 O ATOM 0 H SER A 64 -9.603 -0.629 -13.086 1.00 0.00 H new ATOM 0 HA SER A 64 -8.128 -0.263 -15.613 1.00 0.00 H new ATOM 0 HB2 SER A 64 -6.910 1.467 -14.010 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.431 1.881 -14.776 1.00 0.00 H new ATOM 0 HG SER A 64 -8.125 0.803 -12.133 1.00 0.00 H new ATOM 990 N VAL A 65 -5.819 -0.926 -14.714 1.00 0.00 N ATOM 991 CA VAL A 65 -4.597 -1.648 -14.376 1.00 0.00 C ATOM 992 C VAL A 65 -4.012 -1.182 -13.044 1.00 0.00 C ATOM 993 O VAL A 65 -3.396 -0.118 -12.974 1.00 0.00 O ATOM 994 CB VAL A 65 -3.530 -1.445 -15.463 1.00 0.00 C ATOM 995 CG1 VAL A 65 -2.345 -2.370 -15.237 1.00 0.00 C ATOM 996 CG2 VAL A 65 -4.122 -1.641 -16.853 1.00 0.00 C ATOM 0 H VAL A 65 -5.725 -0.307 -15.519 1.00 0.00 H new ATOM 0 HA VAL A 65 -4.868 -2.701 -14.300 1.00 0.00 H new ATOM 0 HB VAL A 65 -3.171 -0.418 -15.396 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.603 -2.208 -16.019 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.900 -2.160 -14.265 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -2.682 -3.406 -15.265 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -3.346 -1.492 -17.603 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -4.521 -2.652 -16.939 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -4.924 -0.920 -17.012 1.00 0.00 H new ATOM 1006 N PRO A 66 -4.166 -1.976 -11.970 1.00 0.00 N ATOM 1007 CA PRO A 66 -3.616 -1.621 -10.662 1.00 0.00 C ATOM 1008 C PRO A 66 -2.107 -1.447 -10.728 1.00 0.00 C ATOM 1009 O PRO A 66 -1.363 -2.417 -10.739 1.00 0.00 O ATOM 1010 CB PRO A 66 -3.973 -2.814 -9.768 1.00 0.00 C ATOM 1011 CG PRO A 66 -5.072 -3.521 -10.480 1.00 0.00 C ATOM 1012 CD PRO A 66 -4.851 -3.278 -11.946 1.00 0.00 C ATOM 0 HA PRO A 66 -4.016 -0.677 -10.293 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -3.113 -3.468 -9.623 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -4.293 -2.484 -8.780 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -5.057 -4.588 -10.256 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -6.045 -3.143 -10.166 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -4.242 -4.062 -12.397 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -5.792 -3.249 -12.496 1.00 0.00 H new ATOM 1019 N HIS A 67 -1.663 -0.204 -10.794 1.00 0.00 N ATOM 1020 CA HIS A 67 -0.247 0.096 -10.872 1.00 0.00 C ATOM 1021 C HIS A 67 0.149 1.141 -9.840 1.00 0.00 C ATOM 1022 O HIS A 67 -0.659 1.976 -9.434 1.00 0.00 O ATOM 1023 CB HIS A 67 0.114 0.591 -12.272 1.00 0.00 C ATOM 1024 CG HIS A 67 -0.527 1.898 -12.633 1.00 0.00 C ATOM 1025 ND1 HIS A 67 -0.174 2.626 -13.749 1.00 0.00 N ATOM 1026 CD2 HIS A 67 -1.505 2.608 -12.019 1.00 0.00 C ATOM 1027 CE1 HIS A 67 -0.906 3.724 -13.805 1.00 0.00 C ATOM 1028 NE2 HIS A 67 -1.720 3.736 -12.769 1.00 0.00 N ATOM 0 H HIS A 67 -2.268 0.617 -10.795 1.00 0.00 H new ATOM 0 HA HIS A 67 0.302 -0.822 -10.662 1.00 0.00 H new ATOM 0 HB2 HIS A 67 1.197 0.696 -12.343 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -0.182 -0.163 -13.002 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -2.019 2.336 -11.109 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -0.847 4.484 -14.571 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -2.400 4.466 -12.559 1.00 0.00 H new ATOM 1037 N ILE A 68 1.405 1.085 -9.430 1.00 0.00 N ATOM 1038 CA ILE A 68 1.948 2.018 -8.460 1.00 0.00 C ATOM 1039 C ILE A 68 1.580 3.458 -8.831 1.00 0.00 C ATOM 1040 O ILE A 68 2.063 4.002 -9.825 1.00 0.00 O ATOM 1041 CB ILE A 68 3.484 1.824 -8.355 1.00 0.00 C ATOM 1042 CG1 ILE A 68 3.837 1.192 -7.013 1.00 0.00 C ATOM 1043 CG2 ILE A 68 4.248 3.124 -8.548 1.00 0.00 C ATOM 1044 CD1 ILE A 68 5.296 0.814 -6.891 1.00 0.00 C ATOM 0 H ILE A 68 2.076 0.391 -9.761 1.00 0.00 H new ATOM 0 HA ILE A 68 1.512 1.818 -7.481 1.00 0.00 H new ATOM 0 HB ILE A 68 3.785 1.157 -9.163 1.00 0.00 H new ATOM 0 HG12 ILE A 68 3.582 1.888 -6.214 1.00 0.00 H new ATOM 0 HG13 ILE A 68 3.225 0.302 -6.867 1.00 0.00 H new ATOM 0 HG21 ILE A 68 5.318 2.933 -8.465 1.00 0.00 H new ATOM 0 HG22 ILE A 68 4.028 3.533 -9.534 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.947 3.840 -7.783 1.00 0.00 H new ATOM 0 HD11 ILE A 68 5.476 0.370 -5.912 1.00 0.00 H new ATOM 0 HD12 ILE A 68 5.552 0.094 -7.668 1.00 0.00 H new ATOM 0 HD13 ILE A 68 5.913 1.705 -7.005 1.00 0.00 H new ATOM 1056 N THR A 69 0.698 4.054 -8.034 1.00 0.00 N ATOM 1057 CA THR A 69 0.239 5.418 -8.275 1.00 0.00 C ATOM 1058 C THR A 69 -0.268 6.052 -6.982 1.00 0.00 C ATOM 1059 O THR A 69 0.526 6.746 -6.314 1.00 0.00 O ATOM 1060 CB THR A 69 -0.867 5.417 -9.340 1.00 0.00 C ATOM 1061 OG1 THR A 69 -0.317 5.188 -10.626 1.00 0.00 O ATOM 1062 CG2 THR A 69 -1.666 6.707 -9.408 1.00 0.00 C ATOM 1063 OXT THR A 69 -1.456 5.852 -6.652 1.00 0.00 O ATOM 0 H THR A 69 0.286 3.612 -7.213 1.00 0.00 H new ATOM 0 HA THR A 69 1.079 6.010 -8.638 1.00 0.00 H new ATOM 0 HB THR A 69 -1.544 4.617 -9.040 1.00 0.00 H new ATOM 0 HG1 THR A 69 0.586 4.818 -10.535 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.426 6.624 -10.185 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.148 6.888 -8.447 1.00 0.00 H new ATOM 0 HG23 THR A 69 -0.998 7.537 -9.641 1.00 0.00 H new