USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 474 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 61 GLN :FLIP amide:sc= -0.32 F(o=-10,f=-8.9) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -8.55! C(o=-8.9!,f=-16!) USER MOD Set 2.1: A 31 LYS NZ :NH3+ -174:sc= 0.798 (180deg=0) USER MOD Set 2.2: A 33 THR OG1 : rot 110:sc= -1.86 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.506 USER MOD Single : A 13 MET CE :methyl -167:sc= -3.21! (180deg=-4.12!) USER MOD Single : A 17 ASN : amide:sc= -0.0743 K(o=-0.074,f=-0.84) USER MOD Single : A 19 THR OG1 : rot 159:sc= 0.106 USER MOD Single : A 22 SER OG : rot 180:sc= -0.561 USER MOD Single : A 24 LYS NZ :NH3+ 147:sc= -0.425 (180deg=-1.93!) USER MOD Single : A 27 ASN : amide:sc= -1.58 X(o=-1.6,f=-1.6) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -168:sc= -6.08! (180deg=-6.59!) USER MOD Single : A 44 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.00998) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 LYS NZ :NH3+ 133:sc= -0.622 (180deg=-1.67!) USER MOD Single : A 58 LYS NZ :NH3+ 139:sc= 1.06 (180deg=0.0788) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 107 N ALA A 8 -5.239 -6.294 15.113 1.00 0.00 N ATOM 108 CA ALA A 8 -5.112 -4.982 14.487 1.00 0.00 C ATOM 109 C ALA A 8 -3.890 -4.836 13.583 1.00 0.00 C ATOM 110 O ALA A 8 -2.946 -5.624 13.636 1.00 0.00 O ATOM 111 CB ALA A 8 -5.106 -3.915 15.564 1.00 0.00 C ATOM 0 HA ALA A 8 -5.973 -4.862 13.830 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -5.011 -2.932 15.102 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.037 -3.962 16.128 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.265 -4.082 16.237 1.00 0.00 H new ATOM 117 N THR A 9 -3.959 -3.810 12.734 1.00 0.00 N ATOM 118 CA THR A 9 -2.917 -3.494 11.761 1.00 0.00 C ATOM 119 C THR A 9 -2.314 -2.110 12.028 1.00 0.00 C ATOM 120 O THR A 9 -3.027 -1.184 12.397 1.00 0.00 O ATOM 121 CB THR A 9 -3.545 -3.516 10.371 1.00 0.00 C ATOM 122 OG1 THR A 9 -4.687 -4.354 10.349 1.00 0.00 O ATOM 123 CG2 THR A 9 -2.608 -4.002 9.306 1.00 0.00 C ATOM 0 H THR A 9 -4.751 -3.168 12.704 1.00 0.00 H new ATOM 0 HA THR A 9 -2.116 -4.229 11.838 1.00 0.00 H new ATOM 0 HB THR A 9 -3.810 -2.480 10.158 1.00 0.00 H new ATOM 0 HG1 THR A 9 -5.076 -4.353 9.450 1.00 0.00 H new ATOM 0 HG21 THR A 9 -3.117 -3.993 8.342 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.736 -3.349 9.262 1.00 0.00 H new ATOM 0 HG23 THR A 9 -2.289 -5.018 9.538 1.00 0.00 H new ATOM 131 N THR A 10 -0.999 -1.973 11.842 1.00 0.00 N ATOM 132 CA THR A 10 -0.320 -0.703 12.065 1.00 0.00 C ATOM 133 C THR A 10 -0.722 0.317 11.023 1.00 0.00 C ATOM 134 O THR A 10 -1.057 -0.034 9.892 1.00 0.00 O ATOM 135 CB THR A 10 1.200 -0.901 12.042 1.00 0.00 C ATOM 136 OG1 THR A 10 1.531 -2.219 11.636 1.00 0.00 O ATOM 137 CG2 THR A 10 1.855 -0.657 13.385 1.00 0.00 C ATOM 0 H THR A 10 -0.386 -2.729 11.537 1.00 0.00 H new ATOM 0 HA THR A 10 -0.617 -0.330 13.045 1.00 0.00 H new ATOM 0 HB THR A 10 1.575 -0.164 11.332 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.505 -2.323 11.627 1.00 0.00 H new ATOM 0 HG21 THR A 10 2.930 -0.814 13.299 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.662 0.368 13.703 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.445 -1.349 14.121 1.00 0.00 H new ATOM 145 N ALA A 11 -0.664 1.586 11.407 1.00 0.00 N ATOM 146 CA ALA A 11 -0.995 2.671 10.503 1.00 0.00 C ATOM 147 C ALA A 11 -0.334 2.411 9.166 1.00 0.00 C ATOM 148 O ALA A 11 -0.940 2.571 8.108 1.00 0.00 O ATOM 149 CB ALA A 11 -0.532 4.000 11.082 1.00 0.00 C ATOM 0 H ALA A 11 -0.389 1.886 12.342 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.075 2.723 10.369 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.787 4.805 10.393 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.025 4.171 12.039 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.548 3.976 11.229 1.00 0.00 H new ATOM 155 N PHE A 12 0.926 2.012 9.241 1.00 0.00 N ATOM 156 CA PHE A 12 1.728 1.720 8.060 1.00 0.00 C ATOM 157 C PHE A 12 1.256 0.461 7.355 1.00 0.00 C ATOM 158 O PHE A 12 1.384 0.327 6.141 1.00 0.00 O ATOM 159 CB PHE A 12 3.176 1.520 8.483 1.00 0.00 C ATOM 160 CG PHE A 12 4.155 1.630 7.350 1.00 0.00 C ATOM 161 CD1 PHE A 12 4.204 0.653 6.369 1.00 0.00 C ATOM 162 CD2 PHE A 12 5.029 2.702 7.268 1.00 0.00 C ATOM 163 CE1 PHE A 12 5.104 0.742 5.327 1.00 0.00 C ATOM 164 CE2 PHE A 12 5.934 2.795 6.229 1.00 0.00 C ATOM 165 CZ PHE A 12 5.972 1.813 5.256 1.00 0.00 C ATOM 0 H PHE A 12 1.423 1.881 10.122 1.00 0.00 H new ATOM 0 HA PHE A 12 1.628 2.559 7.371 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.429 2.259 9.243 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.278 0.539 8.946 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.529 -0.189 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.002 3.473 8.024 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.129 -0.026 4.568 1.00 0.00 H new ATOM 0 HE2 PHE A 12 6.612 3.634 6.176 1.00 0.00 H new ATOM 0 HZ PHE A 12 6.679 1.884 4.443 1.00 0.00 H new ATOM 175 N MET A 13 0.744 -0.475 8.129 1.00 0.00 N ATOM 176 CA MET A 13 0.293 -1.727 7.582 1.00 0.00 C ATOM 177 C MET A 13 -1.068 -1.558 6.952 1.00 0.00 C ATOM 178 O MET A 13 -1.237 -1.769 5.752 1.00 0.00 O ATOM 179 CB MET A 13 0.246 -2.797 8.673 1.00 0.00 C ATOM 180 CG MET A 13 1.605 -3.400 8.992 1.00 0.00 C ATOM 181 SD MET A 13 2.382 -4.171 7.558 1.00 0.00 S ATOM 182 CE MET A 13 0.945 -4.636 6.596 1.00 0.00 C ATOM 0 H MET A 13 0.632 -0.387 9.139 1.00 0.00 H new ATOM 0 HA MET A 13 0.996 -2.048 6.814 1.00 0.00 H new ATOM 0 HB2 MET A 13 -0.171 -2.361 9.581 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.431 -3.592 8.362 1.00 0.00 H new ATOM 0 HG2 MET A 13 2.261 -2.621 9.380 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.491 -4.143 9.781 1.00 0.00 H new ATOM 0 HE1 MET A 13 1.244 -5.320 5.802 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.217 -5.126 7.243 1.00 0.00 H new ATOM 0 HE3 MET A 13 0.497 -3.745 6.157 1.00 0.00 H new ATOM 192 N LEU A 14 -2.048 -1.207 7.769 1.00 0.00 N ATOM 193 CA LEU A 14 -3.399 -1.048 7.285 1.00 0.00 C ATOM 194 C LEU A 14 -3.468 -0.141 6.064 1.00 0.00 C ATOM 195 O LEU A 14 -4.313 -0.338 5.190 1.00 0.00 O ATOM 196 CB LEU A 14 -4.327 -0.627 8.449 1.00 0.00 C ATOM 197 CG LEU A 14 -4.811 0.836 8.597 1.00 0.00 C ATOM 198 CD1 LEU A 14 -4.147 1.485 9.784 1.00 0.00 C ATOM 199 CD2 LEU A 14 -4.597 1.715 7.383 1.00 0.00 C ATOM 0 H LEU A 14 -1.928 -1.029 8.766 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.767 -2.008 6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.217 -1.253 8.389 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.815 -0.889 9.375 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.890 0.756 8.729 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.495 2.514 9.878 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.399 0.932 10.689 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.066 1.479 9.644 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.970 2.718 7.590 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.533 1.764 7.152 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.134 1.297 6.532 1.00 0.00 H new ATOM 211 N TRP A 15 -2.572 0.841 5.984 1.00 0.00 N ATOM 212 CA TRP A 15 -2.560 1.737 4.838 1.00 0.00 C ATOM 213 C TRP A 15 -1.797 1.088 3.715 1.00 0.00 C ATOM 214 O TRP A 15 -2.239 1.076 2.570 1.00 0.00 O ATOM 215 CB TRP A 15 -1.915 3.087 5.156 1.00 0.00 C ATOM 216 CG TRP A 15 -1.131 3.626 3.991 1.00 0.00 C ATOM 217 CD1 TRP A 15 -1.581 4.462 3.010 1.00 0.00 C ATOM 218 CD2 TRP A 15 0.233 3.329 3.670 1.00 0.00 C ATOM 219 NE1 TRP A 15 -0.579 4.701 2.099 1.00 0.00 N ATOM 220 CE2 TRP A 15 0.545 4.018 2.482 1.00 0.00 C ATOM 221 CE3 TRP A 15 1.225 2.550 4.271 1.00 0.00 C ATOM 222 CZ2 TRP A 15 1.809 3.938 1.893 1.00 0.00 C ATOM 223 CZ3 TRP A 15 2.468 2.486 3.672 1.00 0.00 C ATOM 224 CH2 TRP A 15 2.734 3.170 2.508 1.00 0.00 C ATOM 0 H TRP A 15 -1.858 1.032 6.687 1.00 0.00 H new ATOM 0 HA TRP A 15 -3.597 1.922 4.557 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.689 3.802 5.434 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -1.256 2.980 6.018 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -2.578 4.875 2.957 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -0.660 5.292 1.271 1.00 0.00 H new ATOM 0 HE3 TRP A 15 1.024 2.010 5.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 2.038 4.470 0.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 3.245 1.888 4.125 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.718 3.090 2.070 1.00 0.00 H new ATOM 235 N LEU A 16 -0.656 0.511 4.064 1.00 0.00 N ATOM 236 CA LEU A 16 0.144 -0.172 3.077 1.00 0.00 C ATOM 237 C LEU A 16 -0.646 -1.321 2.515 1.00 0.00 C ATOM 238 O LEU A 16 -0.324 -1.837 1.477 1.00 0.00 O ATOM 239 CB LEU A 16 1.444 -0.719 3.643 1.00 0.00 C ATOM 240 CG LEU A 16 2.240 -1.538 2.627 1.00 0.00 C ATOM 241 CD1 LEU A 16 2.777 -0.629 1.545 1.00 0.00 C ATOM 242 CD2 LEU A 16 3.372 -2.294 3.304 1.00 0.00 C ATOM 0 H LEU A 16 -0.274 0.505 5.010 1.00 0.00 H new ATOM 0 HA LEU A 16 0.397 0.559 2.309 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.058 0.110 3.994 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.223 -1.342 4.510 1.00 0.00 H new ATOM 0 HG LEU A 16 1.575 -2.273 2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.344 -1.218 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.947 -0.136 1.039 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.428 0.123 1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.922 -2.869 2.559 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.046 -1.585 3.786 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.961 -2.971 4.053 1.00 0.00 H new ATOM 254 N ASN A 17 -1.681 -1.716 3.216 1.00 0.00 N ATOM 255 CA ASN A 17 -2.522 -2.804 2.795 1.00 0.00 C ATOM 256 C ASN A 17 -3.392 -2.367 1.622 1.00 0.00 C ATOM 257 O ASN A 17 -3.383 -2.954 0.512 1.00 0.00 O ATOM 258 CB ASN A 17 -3.411 -3.175 3.996 1.00 0.00 C ATOM 259 CG ASN A 17 -3.338 -4.636 4.372 1.00 0.00 C ATOM 260 OD1 ASN A 17 -3.086 -5.501 3.533 1.00 0.00 O ATOM 261 ND2 ASN A 17 -3.559 -4.914 5.652 1.00 0.00 N ATOM 0 H ASN A 17 -1.963 -1.288 4.098 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.924 -3.656 2.473 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.117 -2.572 4.855 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.445 -2.919 3.765 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.524 -5.880 5.978 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.764 -4.161 6.309 1.00 0.00 H new ATOM 268 N ASP A 18 -4.060 -1.254 1.866 1.00 0.00 N ATOM 269 CA ASP A 18 -4.915 -0.642 0.885 1.00 0.00 C ATOM 270 C ASP A 18 -4.097 0.043 -0.179 1.00 0.00 C ATOM 271 O ASP A 18 -4.561 0.226 -1.305 1.00 0.00 O ATOM 272 CB ASP A 18 -5.861 0.360 1.548 1.00 0.00 C ATOM 273 CG ASP A 18 -7.090 -0.307 2.135 1.00 0.00 C ATOM 274 OD1 ASP A 18 -8.077 -0.491 1.393 1.00 0.00 O ATOM 275 OD2 ASP A 18 -7.064 -0.644 3.337 1.00 0.00 O ATOM 0 H ASP A 18 -4.020 -0.754 2.754 1.00 0.00 H new ATOM 0 HA ASP A 18 -5.509 -1.426 0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.328 0.892 2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.170 1.104 0.814 1.00 0.00 H new ATOM 280 N THR A 19 -2.878 0.426 0.167 1.00 0.00 N ATOM 281 CA THR A 19 -2.006 1.090 -0.763 1.00 0.00 C ATOM 282 C THR A 19 -0.962 0.132 -1.297 1.00 0.00 C ATOM 283 O THR A 19 -0.438 0.352 -2.372 1.00 0.00 O ATOM 284 CB THR A 19 -1.353 2.270 -0.064 1.00 0.00 C ATOM 285 OG1 THR A 19 -1.864 3.496 -0.554 1.00 0.00 O ATOM 286 CG2 THR A 19 0.153 2.318 -0.183 1.00 0.00 C ATOM 0 H THR A 19 -2.477 0.283 1.094 1.00 0.00 H new ATOM 0 HA THR A 19 -2.585 1.449 -1.614 1.00 0.00 H new ATOM 0 HB THR A 19 -1.597 2.126 0.988 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.701 4.204 0.103 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.532 3.193 0.346 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.581 1.416 0.254 1.00 0.00 H new ATOM 0 HG23 THR A 19 0.433 2.380 -1.235 1.00 0.00 H new ATOM 294 N ARG A 20 -0.674 -0.948 -0.562 1.00 0.00 N ATOM 295 CA ARG A 20 0.301 -1.929 -1.035 1.00 0.00 C ATOM 296 C ARG A 20 -0.145 -2.355 -2.390 1.00 0.00 C ATOM 297 O ARG A 20 0.649 -2.537 -3.313 1.00 0.00 O ATOM 298 CB ARG A 20 0.395 -3.155 -0.108 1.00 0.00 C ATOM 299 CG ARG A 20 0.497 -4.483 -0.835 1.00 0.00 C ATOM 300 CD ARG A 20 1.197 -5.533 0.013 1.00 0.00 C ATOM 301 NE ARG A 20 0.586 -5.666 1.333 1.00 0.00 N ATOM 302 CZ ARG A 20 1.179 -6.256 2.368 1.00 0.00 C ATOM 303 NH1 ARG A 20 2.398 -6.769 2.241 1.00 0.00 N ATOM 304 NH2 ARG A 20 0.553 -6.335 3.534 1.00 0.00 N ATOM 0 H ARG A 20 -1.093 -1.160 0.343 1.00 0.00 H new ATOM 0 HA ARG A 20 1.293 -1.478 -1.052 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.265 -3.041 0.539 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -0.482 -3.175 0.539 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.502 -4.833 -1.097 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.042 -4.346 -1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.164 -6.494 -0.500 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.248 -5.267 0.125 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.350 -5.284 1.469 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.885 -6.712 1.346 1.00 0.00 H new ATOM 0 HH12 ARG A 20 2.847 -7.220 3.038 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -0.383 -5.944 3.638 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.008 -6.787 4.327 1.00 0.00 H new ATOM 318 N GLU A 21 -1.449 -2.456 -2.504 1.00 0.00 N ATOM 319 CA GLU A 21 -2.033 -2.806 -3.788 1.00 0.00 C ATOM 320 C GLU A 21 -1.725 -1.671 -4.776 1.00 0.00 C ATOM 321 O GLU A 21 -1.449 -1.893 -5.958 1.00 0.00 O ATOM 322 CB GLU A 21 -3.548 -3.029 -3.641 1.00 0.00 C ATOM 323 CG GLU A 21 -4.395 -2.350 -4.708 1.00 0.00 C ATOM 324 CD GLU A 21 -4.125 -2.890 -6.099 1.00 0.00 C ATOM 325 OE1 GLU A 21 -4.300 -4.109 -6.307 1.00 0.00 O ATOM 326 OE2 GLU A 21 -3.736 -2.095 -6.980 1.00 0.00 O ATOM 0 H GLU A 21 -2.116 -2.306 -1.747 1.00 0.00 H new ATOM 0 HA GLU A 21 -1.607 -3.737 -4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -3.748 -4.100 -3.664 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -3.862 -2.667 -2.662 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.450 -2.484 -4.469 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -4.199 -1.278 -4.694 1.00 0.00 H new ATOM 333 N SER A 22 -1.811 -0.455 -4.250 1.00 0.00 N ATOM 334 CA SER A 22 -1.591 0.760 -5.033 1.00 0.00 C ATOM 335 C SER A 22 -0.124 0.941 -5.422 1.00 0.00 C ATOM 336 O SER A 22 0.204 1.724 -6.314 1.00 0.00 O ATOM 337 CB SER A 22 -2.076 1.984 -4.254 1.00 0.00 C ATOM 338 OG SER A 22 -3.388 1.787 -3.758 1.00 0.00 O ATOM 0 H SER A 22 -2.035 -0.281 -3.270 1.00 0.00 H new ATOM 0 HA SER A 22 -2.165 0.658 -5.954 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.397 2.184 -3.425 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.056 2.861 -4.901 1.00 0.00 H new ATOM 0 HG SER A 22 -3.673 2.583 -3.263 1.00 0.00 H new ATOM 344 N ILE A 23 0.746 0.234 -4.728 1.00 0.00 N ATOM 345 CA ILE A 23 2.174 0.323 -4.963 1.00 0.00 C ATOM 346 C ILE A 23 2.612 -0.614 -6.064 1.00 0.00 C ATOM 347 O ILE A 23 3.388 -0.235 -6.941 1.00 0.00 O ATOM 348 CB ILE A 23 2.964 -0.012 -3.697 1.00 0.00 C ATOM 349 CG1 ILE A 23 2.278 0.603 -2.482 1.00 0.00 C ATOM 350 CG2 ILE A 23 4.400 0.473 -3.831 1.00 0.00 C ATOM 351 CD1 ILE A 23 3.184 0.830 -1.291 1.00 0.00 C ATOM 0 H ILE A 23 0.484 -0.417 -3.987 1.00 0.00 H new ATOM 0 HA ILE A 23 2.378 1.351 -5.261 1.00 0.00 H new ATOM 0 HB ILE A 23 2.990 -1.093 -3.560 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.839 1.557 -2.774 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.457 -0.046 -2.178 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.953 0.229 -2.924 1.00 0.00 H new ATOM 0 HG22 ILE A 23 4.871 -0.015 -4.685 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.407 1.553 -3.981 1.00 0.00 H new ATOM 0 HD11 ILE A 23 2.610 1.270 -0.476 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.604 -0.122 -0.967 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.992 1.506 -1.572 1.00 0.00 H new ATOM 363 N LYS A 24 2.118 -1.842 -6.020 1.00 0.00 N ATOM 364 CA LYS A 24 2.483 -2.808 -7.032 1.00 0.00 C ATOM 365 C LYS A 24 1.969 -2.351 -8.391 1.00 0.00 C ATOM 366 O LYS A 24 2.599 -2.597 -9.418 1.00 0.00 O ATOM 367 CB LYS A 24 1.968 -4.201 -6.689 1.00 0.00 C ATOM 368 CG LYS A 24 3.013 -5.289 -6.889 1.00 0.00 C ATOM 369 CD LYS A 24 3.771 -5.582 -5.602 1.00 0.00 C ATOM 370 CE LYS A 24 3.489 -6.990 -5.099 1.00 0.00 C ATOM 371 NZ LYS A 24 3.546 -7.996 -6.196 1.00 0.00 N ATOM 0 H LYS A 24 1.475 -2.184 -5.306 1.00 0.00 H new ATOM 0 HA LYS A 24 3.570 -2.872 -7.070 1.00 0.00 H new ATOM 0 HB2 LYS A 24 1.633 -4.213 -5.652 1.00 0.00 H new ATOM 0 HB3 LYS A 24 1.098 -4.423 -7.307 1.00 0.00 H new ATOM 0 HG2 LYS A 24 2.528 -6.199 -7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 24 3.715 -4.981 -7.664 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.841 -5.463 -5.773 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.488 -4.858 -4.838 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.214 -7.252 -4.329 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.504 -7.018 -4.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.903 -8.898 -5.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.593 -8.137 -6.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.182 -7.656 -6.946 1.00 0.00 H new ATOM 385 N ARG A 25 0.838 -1.649 -8.389 1.00 0.00 N ATOM 386 CA ARG A 25 0.282 -1.122 -9.630 1.00 0.00 C ATOM 387 C ARG A 25 1.163 0.034 -10.096 1.00 0.00 C ATOM 388 O ARG A 25 1.453 0.186 -11.282 1.00 0.00 O ATOM 389 CB ARG A 25 -1.168 -0.662 -9.426 1.00 0.00 C ATOM 390 CG ARG A 25 -1.307 0.626 -8.631 1.00 0.00 C ATOM 391 CD ARG A 25 -2.730 1.157 -8.676 1.00 0.00 C ATOM 392 NE ARG A 25 -3.709 0.133 -8.320 1.00 0.00 N ATOM 393 CZ ARG A 25 -5.020 0.262 -8.507 1.00 0.00 C ATOM 394 NH1 ARG A 25 -5.514 1.370 -9.046 1.00 0.00 N ATOM 395 NH2 ARG A 25 -5.840 -0.719 -8.155 1.00 0.00 N ATOM 0 H ARG A 25 0.295 -1.435 -7.552 1.00 0.00 H new ATOM 0 HA ARG A 25 0.267 -1.902 -10.391 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.635 -0.526 -10.402 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.720 -1.452 -8.916 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.016 0.449 -7.596 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.625 1.377 -9.030 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.824 2.001 -7.992 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.945 1.532 -9.677 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.367 -0.733 -7.903 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.888 2.127 -9.319 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.520 1.464 -9.187 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.466 -1.573 -7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.845 -0.620 -8.298 1.00 0.00 H new ATOM 409 N GLU A 26 1.606 0.820 -9.118 1.00 0.00 N ATOM 410 CA GLU A 26 2.489 1.948 -9.367 1.00 0.00 C ATOM 411 C GLU A 26 3.848 1.430 -9.821 1.00 0.00 C ATOM 412 O GLU A 26 4.666 2.175 -10.363 1.00 0.00 O ATOM 413 CB GLU A 26 2.640 2.801 -8.105 1.00 0.00 C ATOM 414 CG GLU A 26 1.437 3.686 -7.821 1.00 0.00 C ATOM 415 CD GLU A 26 1.654 5.121 -8.259 1.00 0.00 C ATOM 416 OE1 GLU A 26 1.331 5.443 -9.422 1.00 0.00 O ATOM 417 OE2 GLU A 26 2.147 5.924 -7.438 1.00 0.00 O ATOM 0 H GLU A 26 1.362 0.691 -8.136 1.00 0.00 H new ATOM 0 HA GLU A 26 2.059 2.574 -10.149 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.807 2.145 -7.251 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.526 3.428 -8.204 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.564 3.282 -8.333 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.219 3.665 -6.753 1.00 0.00 H new ATOM 424 N ASN A 27 4.066 0.134 -9.606 1.00 0.00 N ATOM 425 CA ASN A 27 5.297 -0.521 -9.995 1.00 0.00 C ATOM 426 C ASN A 27 5.035 -2.004 -10.236 1.00 0.00 C ATOM 427 O ASN A 27 5.332 -2.843 -9.385 1.00 0.00 O ATOM 428 CB ASN A 27 6.369 -0.326 -8.925 1.00 0.00 C ATOM 429 CG ASN A 27 6.563 1.132 -8.560 1.00 0.00 C ATOM 430 OD1 ASN A 27 7.246 1.875 -9.264 1.00 0.00 O ATOM 431 ND2 ASN A 27 5.961 1.550 -7.452 1.00 0.00 N ATOM 0 H ASN A 27 3.390 -0.484 -9.157 1.00 0.00 H new ATOM 0 HA ASN A 27 5.662 -0.074 -10.920 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.094 -0.888 -8.032 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.313 -0.737 -9.282 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.056 2.521 -7.155 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.404 0.900 -6.898 1.00 0.00 H new ATOM 438 N PRO A 28 4.447 -2.344 -11.400 1.00 0.00 N ATOM 439 CA PRO A 28 4.113 -3.732 -11.753 1.00 0.00 C ATOM 440 C PRO A 28 5.338 -4.595 -12.030 1.00 0.00 C ATOM 441 O PRO A 28 5.403 -5.290 -13.044 1.00 0.00 O ATOM 442 CB PRO A 28 3.268 -3.581 -13.021 1.00 0.00 C ATOM 443 CG PRO A 28 3.708 -2.290 -13.616 1.00 0.00 C ATOM 444 CD PRO A 28 4.044 -1.396 -12.456 1.00 0.00 C ATOM 0 HA PRO A 28 3.603 -4.239 -10.934 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.433 -4.411 -13.708 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.203 -3.567 -12.788 1.00 0.00 H new ATOM 0 HG2 PRO A 28 4.574 -2.433 -14.263 1.00 0.00 H new ATOM 0 HG3 PRO A 28 2.920 -1.854 -14.230 1.00 0.00 H new ATOM 0 HD2 PRO A 28 4.849 -0.703 -12.702 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.188 -0.795 -12.151 1.00 0.00 H new ATOM 452 N GLY A 29 6.304 -4.553 -11.123 1.00 0.00 N ATOM 453 CA GLY A 29 7.508 -5.340 -11.287 1.00 0.00 C ATOM 454 C GLY A 29 8.398 -5.312 -10.059 1.00 0.00 C ATOM 455 O GLY A 29 9.566 -5.695 -10.128 1.00 0.00 O ATOM 0 H GLY A 29 6.274 -3.987 -10.275 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.235 -6.372 -11.509 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.067 -4.966 -12.145 1.00 0.00 H new ATOM 459 N ILE A 30 7.856 -4.855 -8.930 1.00 0.00 N ATOM 460 CA ILE A 30 8.623 -4.783 -7.706 1.00 0.00 C ATOM 461 C ILE A 30 8.601 -6.108 -6.959 1.00 0.00 C ATOM 462 O ILE A 30 8.549 -7.179 -7.563 1.00 0.00 O ATOM 463 CB ILE A 30 8.116 -3.647 -6.787 1.00 0.00 C ATOM 464 CG1 ILE A 30 6.769 -3.997 -6.126 1.00 0.00 C ATOM 465 CG2 ILE A 30 7.996 -2.369 -7.580 1.00 0.00 C ATOM 466 CD1 ILE A 30 6.126 -2.833 -5.396 1.00 0.00 C ATOM 0 H ILE A 30 6.892 -4.532 -8.847 1.00 0.00 H new ATOM 0 HA ILE A 30 9.653 -4.563 -7.988 1.00 0.00 H new ATOM 0 HB ILE A 30 8.842 -3.514 -5.985 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.082 -4.358 -6.891 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.922 -4.816 -5.423 1.00 0.00 H new ATOM 0 HG21 ILE A 30 7.639 -1.570 -6.930 1.00 0.00 H new ATOM 0 HG22 ILE A 30 8.971 -2.099 -7.985 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.291 -2.514 -8.399 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.182 -3.156 -4.957 1.00 0.00 H new ATOM 0 HD12 ILE A 30 6.793 -2.485 -4.607 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.940 -2.021 -6.099 1.00 0.00 H new ATOM 478 N LYS A 31 8.657 -6.017 -5.646 1.00 0.00 N ATOM 479 CA LYS A 31 8.665 -7.157 -4.788 1.00 0.00 C ATOM 480 C LYS A 31 7.975 -6.822 -3.486 1.00 0.00 C ATOM 481 O LYS A 31 8.007 -5.691 -3.012 1.00 0.00 O ATOM 482 CB LYS A 31 10.107 -7.588 -4.544 1.00 0.00 C ATOM 483 CG LYS A 31 10.882 -6.653 -3.628 1.00 0.00 C ATOM 484 CD LYS A 31 12.330 -7.094 -3.475 1.00 0.00 C ATOM 485 CE LYS A 31 12.433 -8.511 -2.930 1.00 0.00 C ATOM 486 NZ LYS A 31 13.330 -8.586 -1.744 1.00 0.00 N ATOM 0 H LYS A 31 8.699 -5.128 -5.148 1.00 0.00 H new ATOM 0 HA LYS A 31 8.126 -7.980 -5.257 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.109 -8.589 -4.112 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.624 -7.654 -5.502 1.00 0.00 H new ATOM 0 HG2 LYS A 31 10.850 -5.640 -4.029 1.00 0.00 H new ATOM 0 HG3 LYS A 31 10.404 -6.623 -2.649 1.00 0.00 H new ATOM 0 HD2 LYS A 31 12.831 -7.039 -4.441 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.850 -6.408 -2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.440 -8.868 -2.657 1.00 0.00 H new ATOM 0 HE3 LYS A 31 12.807 -9.174 -3.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.454 -9.580 -1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 14.255 -8.175 -1.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.908 -8.055 -0.955 1.00 0.00 H new ATOM 500 N VAL A 32 7.367 -7.834 -2.926 1.00 0.00 N ATOM 501 CA VAL A 32 6.659 -7.749 -1.663 1.00 0.00 C ATOM 502 C VAL A 32 7.316 -6.771 -0.684 1.00 0.00 C ATOM 503 O VAL A 32 6.642 -6.106 0.101 1.00 0.00 O ATOM 504 CB VAL A 32 6.622 -9.154 -1.029 1.00 0.00 C ATOM 505 CG1 VAL A 32 7.467 -10.129 -1.840 1.00 0.00 C ATOM 506 CG2 VAL A 32 7.103 -9.126 0.406 1.00 0.00 C ATOM 0 H VAL A 32 7.346 -8.766 -3.341 1.00 0.00 H new ATOM 0 HA VAL A 32 5.655 -7.376 -1.865 1.00 0.00 H new ATOM 0 HB VAL A 32 5.585 -9.489 -1.034 1.00 0.00 H new ATOM 0 HG11 VAL A 32 7.429 -11.115 -1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.078 -10.190 -2.856 1.00 0.00 H new ATOM 0 HG13 VAL A 32 8.499 -9.781 -1.867 1.00 0.00 H new ATOM 0 HG21 VAL A 32 7.064 -10.133 0.823 1.00 0.00 H new ATOM 0 HG22 VAL A 32 8.129 -8.759 0.439 1.00 0.00 H new ATOM 0 HG23 VAL A 32 6.463 -8.466 0.991 1.00 0.00 H new ATOM 516 N THR A 33 8.638 -6.732 -0.719 1.00 0.00 N ATOM 517 CA THR A 33 9.415 -5.881 0.190 1.00 0.00 C ATOM 518 C THR A 33 9.591 -4.457 -0.340 1.00 0.00 C ATOM 519 O THR A 33 9.817 -3.522 0.435 1.00 0.00 O ATOM 520 CB THR A 33 10.785 -6.504 0.463 1.00 0.00 C ATOM 521 OG1 THR A 33 11.410 -6.903 -0.744 1.00 0.00 O ATOM 522 CG2 THR A 33 10.721 -7.714 1.371 1.00 0.00 C ATOM 0 H THR A 33 9.204 -7.279 -1.367 1.00 0.00 H new ATOM 0 HA THR A 33 8.847 -5.815 1.118 1.00 0.00 H new ATOM 0 HB THR A 33 11.360 -5.724 0.962 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.172 -6.315 -0.928 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.726 -8.108 1.524 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.294 -7.426 2.332 1.00 0.00 H new ATOM 0 HG23 THR A 33 10.097 -8.481 0.912 1.00 0.00 H new ATOM 530 N GLU A 34 9.448 -4.275 -1.645 1.00 0.00 N ATOM 531 CA GLU A 34 9.564 -2.949 -2.226 1.00 0.00 C ATOM 532 C GLU A 34 8.328 -2.146 -1.870 1.00 0.00 C ATOM 533 O GLU A 34 8.394 -0.944 -1.651 1.00 0.00 O ATOM 534 CB GLU A 34 9.724 -3.034 -3.746 1.00 0.00 C ATOM 535 CG GLU A 34 9.350 -1.753 -4.484 1.00 0.00 C ATOM 536 CD GLU A 34 10.390 -1.343 -5.508 1.00 0.00 C ATOM 537 OE1 GLU A 34 10.753 -2.185 -6.356 1.00 0.00 O ATOM 538 OE2 GLU A 34 10.842 -0.179 -5.462 1.00 0.00 O ATOM 0 H GLU A 34 9.254 -5.021 -2.313 1.00 0.00 H new ATOM 0 HA GLU A 34 10.450 -2.457 -1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.759 -3.285 -3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 34 9.106 -3.850 -4.121 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.391 -1.892 -4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.220 -0.947 -3.762 1.00 0.00 H new ATOM 545 N ILE A 35 7.195 -2.830 -1.815 1.00 0.00 N ATOM 546 CA ILE A 35 5.940 -2.196 -1.484 1.00 0.00 C ATOM 547 C ILE A 35 6.034 -1.587 -0.102 1.00 0.00 C ATOM 548 O ILE A 35 5.571 -0.473 0.146 1.00 0.00 O ATOM 549 CB ILE A 35 4.786 -3.217 -1.494 1.00 0.00 C ATOM 550 CG1 ILE A 35 4.762 -3.991 -2.809 1.00 0.00 C ATOM 551 CG2 ILE A 35 3.458 -2.526 -1.256 1.00 0.00 C ATOM 552 CD1 ILE A 35 4.413 -5.451 -2.636 1.00 0.00 C ATOM 0 H ILE A 35 7.125 -3.831 -1.998 1.00 0.00 H new ATOM 0 HA ILE A 35 5.740 -1.427 -2.230 1.00 0.00 H new ATOM 0 HB ILE A 35 4.952 -3.927 -0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 35 4.039 -3.529 -3.482 1.00 0.00 H new ATOM 0 HG13 ILE A 35 5.738 -3.912 -3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 35 2.656 -3.265 -1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.477 -2.025 -0.288 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.284 -1.791 -2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 35 4.413 -5.943 -3.609 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.149 -5.927 -1.988 1.00 0.00 H new ATOM 0 HD13 ILE A 35 3.424 -5.538 -2.186 1.00 0.00 H new ATOM 564 N ALA A 36 6.633 -2.351 0.796 1.00 0.00 N ATOM 565 CA ALA A 36 6.787 -1.929 2.167 1.00 0.00 C ATOM 566 C ALA A 36 7.730 -0.737 2.312 1.00 0.00 C ATOM 567 O ALA A 36 7.601 0.045 3.252 1.00 0.00 O ATOM 568 CB ALA A 36 7.263 -3.089 3.028 1.00 0.00 C ATOM 0 H ALA A 36 7.021 -3.272 0.592 1.00 0.00 H new ATOM 0 HA ALA A 36 5.806 -1.602 2.511 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.374 -2.755 4.059 1.00 0.00 H new ATOM 0 HB2 ALA A 36 6.533 -3.897 2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.223 -3.447 2.657 1.00 0.00 H new ATOM 574 N LYS A 37 8.691 -0.607 1.401 1.00 0.00 N ATOM 575 CA LYS A 37 9.652 0.490 1.476 1.00 0.00 C ATOM 576 C LYS A 37 9.179 1.716 0.702 1.00 0.00 C ATOM 577 O LYS A 37 9.148 2.834 1.236 1.00 0.00 O ATOM 578 CB LYS A 37 11.013 0.036 0.944 1.00 0.00 C ATOM 579 CG LYS A 37 11.877 -0.649 1.991 1.00 0.00 C ATOM 580 CD LYS A 37 13.348 -0.610 1.610 1.00 0.00 C ATOM 581 CE LYS A 37 14.227 -1.127 2.737 1.00 0.00 C ATOM 582 NZ LYS A 37 14.750 -0.022 3.587 1.00 0.00 N ATOM 0 H LYS A 37 8.825 -1.239 0.612 1.00 0.00 H new ATOM 0 HA LYS A 37 9.743 0.772 2.525 1.00 0.00 H new ATOM 0 HB2 LYS A 37 10.858 -0.647 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 37 11.548 0.901 0.553 1.00 0.00 H new ATOM 0 HG2 LYS A 37 11.737 -0.162 2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.557 -1.685 2.108 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.510 -1.211 0.715 1.00 0.00 H new ATOM 0 HD3 LYS A 37 13.634 0.412 1.363 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.655 -1.820 3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.062 -1.688 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.344 -0.417 4.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 15.317 0.626 3.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 13.954 0.498 4.008 1.00 0.00 H new ATOM 596 N LYS A 38 8.806 1.513 -0.559 1.00 0.00 N ATOM 597 CA LYS A 38 8.342 2.598 -1.398 1.00 0.00 C ATOM 598 C LYS A 38 6.990 3.127 -0.926 1.00 0.00 C ATOM 599 O LYS A 38 6.525 4.165 -1.396 1.00 0.00 O ATOM 600 CB LYS A 38 8.266 2.123 -2.858 1.00 0.00 C ATOM 601 CG LYS A 38 6.933 2.383 -3.544 1.00 0.00 C ATOM 602 CD LYS A 38 6.860 3.800 -4.084 1.00 0.00 C ATOM 603 CE LYS A 38 5.422 4.238 -4.312 1.00 0.00 C ATOM 604 NZ LYS A 38 5.323 5.296 -5.356 1.00 0.00 N ATOM 0 H LYS A 38 8.819 0.602 -1.017 1.00 0.00 H new ATOM 0 HA LYS A 38 9.053 3.421 -1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.054 2.616 -3.427 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.472 1.053 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 38 6.796 1.673 -4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.119 2.218 -2.838 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.342 4.482 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.413 3.862 -5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.823 3.377 -4.609 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.003 4.610 -3.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.327 5.567 -5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.874 6.127 -5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 5.699 4.933 -6.255 1.00 0.00 H new ATOM 618 N GLY A 39 6.373 2.431 0.019 1.00 0.00 N ATOM 619 CA GLY A 39 5.114 2.889 0.526 1.00 0.00 C ATOM 620 C GLY A 39 5.321 3.842 1.678 1.00 0.00 C ATOM 621 O GLY A 39 4.697 4.899 1.759 1.00 0.00 O ATOM 0 H GLY A 39 6.724 1.568 0.434 1.00 0.00 H new ATOM 0 HA2 GLY A 39 4.555 3.385 -0.267 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.516 2.038 0.853 1.00 0.00 H new ATOM 625 N GLY A 40 6.217 3.466 2.566 1.00 0.00 N ATOM 626 CA GLY A 40 6.521 4.295 3.714 1.00 0.00 C ATOM 627 C GLY A 40 6.945 5.687 3.310 1.00 0.00 C ATOM 628 O GLY A 40 6.577 6.666 3.958 1.00 0.00 O ATOM 0 H GLY A 40 6.746 2.595 2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 40 5.645 4.356 4.359 1.00 0.00 H new ATOM 0 HA3 GLY A 40 7.315 3.829 4.298 1.00 0.00 H new ATOM 632 N GLU A 41 7.712 5.782 2.230 1.00 0.00 N ATOM 633 CA GLU A 41 8.168 7.079 1.744 1.00 0.00 C ATOM 634 C GLU A 41 6.975 7.979 1.432 1.00 0.00 C ATOM 635 O GLU A 41 6.940 9.144 1.829 1.00 0.00 O ATOM 636 CB GLU A 41 9.025 6.906 0.491 1.00 0.00 C ATOM 637 CG GLU A 41 8.329 6.122 -0.607 1.00 0.00 C ATOM 638 CD GLU A 41 9.237 5.839 -1.787 1.00 0.00 C ATOM 639 OE1 GLU A 41 10.355 5.327 -1.568 1.00 0.00 O ATOM 640 OE2 GLU A 41 8.830 6.127 -2.933 1.00 0.00 O ATOM 0 H GLU A 41 8.029 4.985 1.679 1.00 0.00 H new ATOM 0 HA GLU A 41 8.770 7.545 2.524 1.00 0.00 H new ATOM 0 HB2 GLU A 41 9.300 7.889 0.108 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.951 6.398 0.760 1.00 0.00 H new ATOM 0 HG2 GLU A 41 7.964 5.179 -0.200 1.00 0.00 H new ATOM 0 HG3 GLU A 41 7.457 6.680 -0.950 1.00 0.00 H new ATOM 647 N MET A 42 6.002 7.427 0.714 1.00 0.00 N ATOM 648 CA MET A 42 4.805 8.164 0.336 1.00 0.00 C ATOM 649 C MET A 42 3.882 8.351 1.526 1.00 0.00 C ATOM 650 O MET A 42 3.226 9.381 1.669 1.00 0.00 O ATOM 651 CB MET A 42 4.051 7.405 -0.753 1.00 0.00 C ATOM 652 CG MET A 42 3.221 6.248 -0.214 1.00 0.00 C ATOM 653 SD MET A 42 2.060 5.609 -1.428 1.00 0.00 S ATOM 654 CE MET A 42 2.739 3.977 -1.649 1.00 0.00 C ATOM 0 H MET A 42 6.022 6.463 0.381 1.00 0.00 H new ATOM 0 HA MET A 42 5.116 9.142 -0.031 1.00 0.00 H new ATOM 0 HB2 MET A 42 3.396 8.097 -1.282 1.00 0.00 H new ATOM 0 HB3 MET A 42 4.766 7.022 -1.481 1.00 0.00 H new ATOM 0 HG2 MET A 42 3.886 5.446 0.105 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.674 6.578 0.669 1.00 0.00 H new ATOM 0 HE1 MET A 42 2.281 3.507 -2.519 1.00 0.00 H new ATOM 0 HE2 MET A 42 3.816 4.048 -1.800 1.00 0.00 H new ATOM 0 HE3 MET A 42 2.536 3.375 -0.763 1.00 0.00 H new ATOM 664 N TRP A 43 3.826 7.322 2.358 1.00 0.00 N ATOM 665 CA TRP A 43 2.978 7.314 3.523 1.00 0.00 C ATOM 666 C TRP A 43 3.369 8.402 4.524 1.00 0.00 C ATOM 667 O TRP A 43 2.522 9.174 4.974 1.00 0.00 O ATOM 668 CB TRP A 43 3.051 5.916 4.127 1.00 0.00 C ATOM 669 CG TRP A 43 2.782 5.838 5.580 1.00 0.00 C ATOM 670 CD1 TRP A 43 3.696 5.886 6.570 1.00 0.00 C ATOM 671 CD2 TRP A 43 1.515 5.667 6.191 1.00 0.00 C ATOM 672 NE1 TRP A 43 3.072 5.752 7.790 1.00 0.00 N ATOM 673 CE2 TRP A 43 1.721 5.614 7.576 1.00 0.00 C ATOM 674 CE3 TRP A 43 0.225 5.555 5.690 1.00 0.00 C ATOM 675 CZ2 TRP A 43 0.669 5.447 8.472 1.00 0.00 C ATOM 676 CZ3 TRP A 43 -0.820 5.390 6.574 1.00 0.00 C ATOM 677 CH2 TRP A 43 -0.595 5.336 7.954 1.00 0.00 C ATOM 0 H TRP A 43 4.373 6.469 2.237 1.00 0.00 H new ATOM 0 HA TRP A 43 1.950 7.544 3.244 1.00 0.00 H new ATOM 0 HB2 TRP A 43 2.337 5.276 3.608 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.043 5.507 3.936 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.759 6.011 6.427 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.534 5.755 8.699 1.00 0.00 H new ATOM 0 HE3 TRP A 43 0.043 5.596 4.626 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 0.843 5.406 9.537 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -1.828 5.301 6.196 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -1.433 5.204 8.623 1.00 0.00 H new ATOM 688 N LYS A 44 4.648 8.447 4.880 1.00 0.00 N ATOM 689 CA LYS A 44 5.159 9.424 5.844 1.00 0.00 C ATOM 690 C LYS A 44 4.559 10.825 5.657 1.00 0.00 C ATOM 691 O LYS A 44 4.460 11.586 6.619 1.00 0.00 O ATOM 692 CB LYS A 44 6.685 9.502 5.747 1.00 0.00 C ATOM 693 CG LYS A 44 7.402 8.727 6.841 1.00 0.00 C ATOM 694 CD LYS A 44 7.501 7.249 6.503 1.00 0.00 C ATOM 695 CE LYS A 44 7.960 6.434 7.702 1.00 0.00 C ATOM 696 NZ LYS A 44 6.863 6.233 8.689 1.00 0.00 N ATOM 0 H LYS A 44 5.358 7.813 4.513 1.00 0.00 H new ATOM 0 HA LYS A 44 4.858 9.077 6.832 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.000 9.120 4.776 1.00 0.00 H new ATOM 0 HB3 LYS A 44 6.991 10.547 5.793 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.402 9.137 6.983 1.00 0.00 H new ATOM 0 HG3 LYS A 44 6.870 8.851 7.784 1.00 0.00 H new ATOM 0 HD2 LYS A 44 6.530 6.886 6.165 1.00 0.00 H new ATOM 0 HD3 LYS A 44 8.199 7.109 5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 44 8.326 5.465 7.364 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.796 6.939 8.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 7.191 5.603 9.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 6.588 7.151 9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 6.043 5.805 8.214 1.00 0.00 H new ATOM 710 N GLU A 45 4.179 11.176 4.429 1.00 0.00 N ATOM 711 CA GLU A 45 3.618 12.505 4.170 1.00 0.00 C ATOM 712 C GLU A 45 2.317 12.447 3.370 1.00 0.00 C ATOM 713 O GLU A 45 1.903 13.445 2.778 1.00 0.00 O ATOM 714 CB GLU A 45 4.640 13.367 3.427 1.00 0.00 C ATOM 715 CG GLU A 45 5.808 13.809 4.293 1.00 0.00 C ATOM 716 CD GLU A 45 5.393 14.779 5.381 1.00 0.00 C ATOM 717 OE1 GLU A 45 4.616 15.711 5.082 1.00 0.00 O ATOM 718 OE2 GLU A 45 5.845 14.609 6.533 1.00 0.00 O ATOM 0 H GLU A 45 4.247 10.572 3.610 1.00 0.00 H new ATOM 0 HA GLU A 45 3.386 12.948 5.138 1.00 0.00 H new ATOM 0 HB2 GLU A 45 5.023 12.807 2.574 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.138 14.250 3.030 1.00 0.00 H new ATOM 0 HG2 GLU A 45 6.269 12.933 4.749 1.00 0.00 H new ATOM 0 HG3 GLU A 45 6.565 14.277 3.664 1.00 0.00 H new ATOM 725 N LEU A 46 1.675 11.285 3.345 1.00 0.00 N ATOM 726 CA LEU A 46 0.426 11.129 2.605 1.00 0.00 C ATOM 727 C LEU A 46 -0.771 11.560 3.472 1.00 0.00 C ATOM 728 O LEU A 46 -0.693 11.526 4.701 1.00 0.00 O ATOM 729 CB LEU A 46 0.317 9.683 2.085 1.00 0.00 C ATOM 730 CG LEU A 46 -0.847 8.846 2.599 1.00 0.00 C ATOM 731 CD1 LEU A 46 -1.016 7.599 1.754 1.00 0.00 C ATOM 732 CD2 LEU A 46 -0.638 8.474 4.052 1.00 0.00 C ATOM 0 H LEU A 46 1.994 10.443 3.824 1.00 0.00 H new ATOM 0 HA LEU A 46 0.417 11.785 1.734 1.00 0.00 H new ATOM 0 HB2 LEU A 46 0.254 9.719 0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.243 9.164 2.333 1.00 0.00 H new ATOM 0 HG LEU A 46 -1.756 9.443 2.525 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -1.852 7.012 2.135 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -1.213 7.884 0.721 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -0.104 7.003 1.798 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -1.481 7.876 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.281 7.897 4.151 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -0.564 9.381 4.653 1.00 0.00 H new ATOM 744 N LYS A 47 -1.864 11.994 2.832 1.00 0.00 N ATOM 745 CA LYS A 47 -3.056 12.460 3.560 1.00 0.00 C ATOM 746 C LYS A 47 -4.089 11.357 3.736 1.00 0.00 C ATOM 747 O LYS A 47 -5.189 11.594 4.235 1.00 0.00 O ATOM 748 CB LYS A 47 -3.686 13.653 2.839 1.00 0.00 C ATOM 749 CG LYS A 47 -4.831 14.294 3.606 1.00 0.00 C ATOM 750 CD LYS A 47 -6.182 13.864 3.056 1.00 0.00 C ATOM 751 CE LYS A 47 -7.204 13.685 4.166 1.00 0.00 C ATOM 752 NZ LYS A 47 -8.191 12.616 3.846 1.00 0.00 N ATOM 0 H LYS A 47 -1.950 12.033 1.816 1.00 0.00 H new ATOM 0 HA LYS A 47 -2.727 12.766 4.553 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.917 14.404 2.657 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -4.050 13.327 1.865 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -4.762 14.021 4.659 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.744 15.379 3.552 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.541 14.609 2.346 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.072 12.929 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.691 13.439 5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.729 14.626 4.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -8.870 12.525 4.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -8.699 12.863 2.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.693 11.712 3.713 1.00 0.00 H new ATOM 766 N ASP A 48 -3.707 10.151 3.377 1.00 0.00 N ATOM 767 CA ASP A 48 -4.564 8.996 3.542 1.00 0.00 C ATOM 768 C ASP A 48 -4.192 8.301 4.848 1.00 0.00 C ATOM 769 O ASP A 48 -4.860 7.364 5.280 1.00 0.00 O ATOM 770 CB ASP A 48 -4.408 8.037 2.359 1.00 0.00 C ATOM 771 CG ASP A 48 -5.741 7.660 1.743 1.00 0.00 C ATOM 772 OD1 ASP A 48 -6.345 6.664 2.194 1.00 0.00 O ATOM 773 OD2 ASP A 48 -6.181 8.361 0.807 1.00 0.00 O ATOM 0 H ASP A 48 -2.798 9.943 2.964 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.607 9.312 3.576 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.778 8.500 1.600 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.896 7.134 2.691 1.00 0.00 H new ATOM 778 N LYS A 49 -3.113 8.789 5.471 1.00 0.00 N ATOM 779 CA LYS A 49 -2.627 8.248 6.730 1.00 0.00 C ATOM 780 C LYS A 49 -3.340 8.894 7.905 1.00 0.00 C ATOM 781 O LYS A 49 -3.444 8.302 8.969 1.00 0.00 O ATOM 782 CB LYS A 49 -1.119 8.463 6.860 1.00 0.00 C ATOM 783 CG LYS A 49 -0.572 8.178 8.241 1.00 0.00 C ATOM 784 CD LYS A 49 -0.206 9.459 8.968 1.00 0.00 C ATOM 785 CE LYS A 49 0.921 10.186 8.253 1.00 0.00 C ATOM 786 NZ LYS A 49 1.518 11.258 9.097 1.00 0.00 N ATOM 0 H LYS A 49 -2.559 9.567 5.112 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.835 7.178 6.738 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -0.608 7.824 6.140 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.885 9.494 6.594 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.313 7.628 8.821 1.00 0.00 H new ATOM 0 HG3 LYS A 49 0.308 7.540 8.161 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -1.080 10.108 9.032 1.00 0.00 H new ATOM 0 HD3 LYS A 49 0.095 9.228 9.990 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.695 9.471 7.975 1.00 0.00 H new ATOM 0 HE3 LYS A 49 0.542 10.621 7.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 2.282 11.728 8.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 0.786 11.955 9.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.903 10.840 9.968 1.00 0.00 H new ATOM 800 N SER A 50 -3.889 10.082 7.703 1.00 0.00 N ATOM 801 CA SER A 50 -4.639 10.726 8.766 1.00 0.00 C ATOM 802 C SER A 50 -5.915 9.928 8.968 1.00 0.00 C ATOM 803 O SER A 50 -6.436 9.800 10.075 1.00 0.00 O ATOM 804 CB SER A 50 -4.964 12.178 8.404 1.00 0.00 C ATOM 805 OG SER A 50 -5.826 12.763 9.365 1.00 0.00 O ATOM 0 H SER A 50 -3.831 10.609 6.832 1.00 0.00 H new ATOM 0 HA SER A 50 -4.051 10.749 9.683 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.042 12.755 8.339 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.433 12.215 7.421 1.00 0.00 H new ATOM 0 HG SER A 50 -6.017 13.690 9.112 1.00 0.00 H new ATOM 811 N LYS A 51 -6.400 9.394 7.851 1.00 0.00 N ATOM 812 CA LYS A 51 -7.620 8.592 7.838 1.00 0.00 C ATOM 813 C LYS A 51 -7.314 7.097 7.965 1.00 0.00 C ATOM 814 O LYS A 51 -8.191 6.309 8.317 1.00 0.00 O ATOM 815 CB LYS A 51 -8.422 8.857 6.560 1.00 0.00 C ATOM 816 CG LYS A 51 -7.669 8.526 5.282 1.00 0.00 C ATOM 817 CD LYS A 51 -7.935 7.099 4.830 1.00 0.00 C ATOM 818 CE LYS A 51 -9.128 7.025 3.891 1.00 0.00 C ATOM 819 NZ LYS A 51 -9.016 8.002 2.772 1.00 0.00 N ATOM 0 H LYS A 51 -5.963 9.503 6.936 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.216 8.888 8.702 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -9.341 8.271 6.591 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.714 9.907 6.537 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.965 9.219 4.495 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.600 8.664 5.443 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.051 6.704 4.329 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.116 6.468 5.700 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.209 6.016 3.486 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.043 7.218 4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.234 7.527 1.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.687 8.782 2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.048 8.381 2.737 1.00 0.00 H new ATOM 833 N TRP A 52 -6.071 6.709 7.679 1.00 0.00 N ATOM 834 CA TRP A 52 -5.673 5.304 7.769 1.00 0.00 C ATOM 835 C TRP A 52 -4.947 5.020 9.081 1.00 0.00 C ATOM 836 O TRP A 52 -5.129 3.968 9.690 1.00 0.00 O ATOM 837 CB TRP A 52 -4.769 4.924 6.594 1.00 0.00 C ATOM 838 CG TRP A 52 -5.524 4.489 5.373 1.00 0.00 C ATOM 839 CD1 TRP A 52 -5.336 4.932 4.097 1.00 0.00 C ATOM 840 CD2 TRP A 52 -6.583 3.525 5.312 1.00 0.00 C ATOM 841 NE1 TRP A 52 -6.210 4.304 3.244 1.00 0.00 N ATOM 842 CE2 TRP A 52 -6.986 3.435 3.965 1.00 0.00 C ATOM 843 CE3 TRP A 52 -7.229 2.727 6.262 1.00 0.00 C ATOM 844 CZ2 TRP A 52 -8.005 2.582 3.548 1.00 0.00 C ATOM 845 CZ3 TRP A 52 -8.240 1.881 5.846 1.00 0.00 C ATOM 846 CH2 TRP A 52 -8.618 1.813 4.500 1.00 0.00 C ATOM 0 H TRP A 52 -5.327 7.342 7.385 1.00 0.00 H new ATOM 0 HA TRP A 52 -6.581 4.703 7.734 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -4.141 5.778 6.338 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -4.102 4.120 6.905 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -4.605 5.670 3.800 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -6.271 4.459 2.238 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -6.943 2.771 7.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -8.301 2.529 2.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -8.747 1.262 6.572 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -9.410 1.140 4.207 1.00 0.00 H new ATOM 857 N GLU A 53 -4.142 5.974 9.526 1.00 0.00 N ATOM 858 CA GLU A 53 -3.410 5.821 10.776 1.00 0.00 C ATOM 859 C GLU A 53 -4.376 5.550 11.913 1.00 0.00 C ATOM 860 O GLU A 53 -4.052 4.854 12.878 1.00 0.00 O ATOM 861 CB GLU A 53 -2.582 7.073 11.083 1.00 0.00 C ATOM 862 CG GLU A 53 -3.388 8.223 11.670 1.00 0.00 C ATOM 863 CD GLU A 53 -2.613 9.526 11.697 1.00 0.00 C ATOM 864 OE1 GLU A 53 -1.366 9.475 11.644 1.00 0.00 O ATOM 865 OE2 GLU A 53 -3.253 10.596 11.769 1.00 0.00 O ATOM 0 H GLU A 53 -3.979 6.858 9.044 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.729 4.976 10.671 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -1.787 6.808 11.780 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -2.101 7.412 10.165 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.298 8.358 11.086 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -3.695 7.966 12.684 1.00 0.00 H new ATOM 872 N ASP A 54 -5.571 6.110 11.790 1.00 0.00 N ATOM 873 CA ASP A 54 -6.583 5.934 12.806 1.00 0.00 C ATOM 874 C ASP A 54 -7.133 4.528 12.779 1.00 0.00 C ATOM 875 O ASP A 54 -7.558 4.014 13.803 1.00 0.00 O ATOM 876 CB ASP A 54 -7.707 6.959 12.646 1.00 0.00 C ATOM 877 CG ASP A 54 -8.463 7.196 13.938 1.00 0.00 C ATOM 878 OD1 ASP A 54 -7.833 7.641 14.921 1.00 0.00 O ATOM 879 OD2 ASP A 54 -9.683 6.935 13.969 1.00 0.00 O ATOM 0 H ASP A 54 -5.857 6.686 10.998 1.00 0.00 H new ATOM 0 HA ASP A 54 -6.114 6.098 13.776 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.287 7.902 12.296 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -8.402 6.615 11.880 1.00 0.00 H new ATOM 884 N ALA A 55 -7.096 3.889 11.621 1.00 0.00 N ATOM 885 CA ALA A 55 -7.567 2.523 11.525 1.00 0.00 C ATOM 886 C ALA A 55 -6.696 1.645 12.414 1.00 0.00 C ATOM 887 O ALA A 55 -7.177 0.737 13.091 1.00 0.00 O ATOM 888 CB ALA A 55 -7.534 2.043 10.082 1.00 0.00 C ATOM 0 H ALA A 55 -6.750 4.289 10.749 1.00 0.00 H new ATOM 0 HA ALA A 55 -8.602 2.465 11.862 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -7.892 1.015 10.032 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -8.175 2.680 9.472 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -6.512 2.090 9.706 1.00 0.00 H new ATOM 894 N ALA A 56 -5.396 1.926 12.384 1.00 0.00 N ATOM 895 CA ALA A 56 -4.412 1.176 13.158 1.00 0.00 C ATOM 896 C ALA A 56 -4.665 1.286 14.657 1.00 0.00 C ATOM 897 O ALA A 56 -4.646 0.287 15.376 1.00 0.00 O ATOM 898 CB ALA A 56 -3.018 1.686 12.844 1.00 0.00 C ATOM 0 H ALA A 56 -4.996 2.679 11.824 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.501 0.126 12.878 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -2.286 1.124 13.424 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -2.815 1.558 11.781 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -2.951 2.743 13.102 1.00 0.00 H new ATOM 904 N ALA A 57 -4.898 2.510 15.124 1.00 0.00 N ATOM 905 CA ALA A 57 -5.150 2.753 16.539 1.00 0.00 C ATOM 906 C ALA A 57 -6.559 2.325 16.923 1.00 0.00 C ATOM 907 O ALA A 57 -6.819 1.951 18.067 1.00 0.00 O ATOM 908 CB ALA A 57 -4.933 4.222 16.870 1.00 0.00 C ATOM 0 H ALA A 57 -4.917 3.348 14.542 1.00 0.00 H new ATOM 0 HA ALA A 57 -4.445 2.155 17.117 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -5.125 4.388 17.930 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.904 4.499 16.640 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -5.614 4.833 16.278 1.00 0.00 H new ATOM 914 N LYS A 58 -7.465 2.380 15.957 1.00 0.00 N ATOM 915 CA LYS A 58 -8.847 1.995 16.187 1.00 0.00 C ATOM 916 C LYS A 58 -8.978 0.482 16.168 1.00 0.00 C ATOM 917 O LYS A 58 -9.767 -0.085 16.913 1.00 0.00 O ATOM 918 CB LYS A 58 -9.776 2.631 15.142 1.00 0.00 C ATOM 919 CG LYS A 58 -10.061 1.747 13.935 1.00 0.00 C ATOM 920 CD LYS A 58 -11.065 2.395 12.992 1.00 0.00 C ATOM 921 CE LYS A 58 -10.602 3.769 12.531 1.00 0.00 C ATOM 922 NZ LYS A 58 -11.444 4.858 13.098 1.00 0.00 N ATOM 0 H LYS A 58 -7.266 2.688 15.005 1.00 0.00 H new ATOM 0 HA LYS A 58 -9.147 2.361 17.169 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -10.721 2.887 15.621 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -9.330 3.564 14.797 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -9.132 1.550 13.400 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -10.445 0.784 14.271 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -11.216 1.752 12.125 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -12.029 2.485 13.493 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -9.564 3.921 12.828 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -10.632 3.816 11.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -10.837 5.653 13.384 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -12.123 5.181 12.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -11.961 4.501 13.927 1.00 0.00 H new ATOM 936 N ASP A 59 -8.206 -0.166 15.301 1.00 0.00 N ATOM 937 CA ASP A 59 -8.249 -1.611 15.188 1.00 0.00 C ATOM 938 C ASP A 59 -7.558 -2.256 16.378 1.00 0.00 C ATOM 939 O ASP A 59 -7.917 -3.352 16.785 1.00 0.00 O ATOM 940 CB ASP A 59 -7.598 -2.067 13.881 1.00 0.00 C ATOM 941 CG ASP A 59 -8.017 -3.470 13.484 1.00 0.00 C ATOM 942 OD1 ASP A 59 -8.167 -4.321 14.387 1.00 0.00 O ATOM 943 OD2 ASP A 59 -8.196 -3.716 12.273 1.00 0.00 O ATOM 0 H ASP A 59 -7.546 0.289 14.670 1.00 0.00 H new ATOM 0 HA ASP A 59 -9.293 -1.925 15.180 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.864 -1.372 13.084 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -6.514 -2.031 13.987 1.00 0.00 H new ATOM 948 N LYS A 60 -6.572 -1.562 16.942 1.00 0.00 N ATOM 949 CA LYS A 60 -5.850 -2.078 18.101 1.00 0.00 C ATOM 950 C LYS A 60 -6.782 -2.137 19.302 1.00 0.00 C ATOM 951 O LYS A 60 -6.663 -3.004 20.166 1.00 0.00 O ATOM 952 CB LYS A 60 -4.625 -1.198 18.411 1.00 0.00 C ATOM 953 CG LYS A 60 -4.501 -0.772 19.874 1.00 0.00 C ATOM 954 CD LYS A 60 -5.226 0.537 20.138 1.00 0.00 C ATOM 955 CE LYS A 60 -4.407 1.731 19.673 1.00 0.00 C ATOM 956 NZ LYS A 60 -3.529 2.257 20.755 1.00 0.00 N ATOM 0 H LYS A 60 -6.257 -0.648 16.618 1.00 0.00 H new ATOM 0 HA LYS A 60 -5.496 -3.084 17.878 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -3.723 -1.740 18.127 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -4.669 -0.304 17.789 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -4.910 -1.551 20.517 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -3.448 -0.665 20.134 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.187 0.532 19.624 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -5.434 0.630 21.204 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -3.796 1.441 18.818 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -5.077 2.521 19.333 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -2.987 3.070 20.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -4.113 2.557 21.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -2.872 1.512 21.062 1.00 0.00 H new ATOM 970 N GLN A 61 -7.708 -1.199 19.335 1.00 0.00 N ATOM 971 CA GLN A 61 -8.679 -1.100 20.397 1.00 0.00 C ATOM 972 C GLN A 61 -9.871 -1.994 20.084 1.00 0.00 C ATOM 973 O GLN A 61 -10.316 -2.775 20.913 1.00 0.00 O ATOM 974 CB GLN A 61 -9.107 0.367 20.573 1.00 0.00 C ATOM 975 CG GLN A 61 -10.611 0.592 20.679 1.00 0.00 C ATOM 976 CD GLN A 61 -11.042 1.019 22.069 1.00 0.00 C ATOM 977 OE1 GLN A 61 -11.537 0.067 22.852 1.00 0.00 O flip ATOM 978 NE2 GLN A 61 -10.930 2.190 22.435 1.00 0.00 N flip ATOM 0 H GLN A 61 -7.805 -0.480 18.618 1.00 0.00 H new ATOM 0 HA GLN A 61 -8.239 -1.438 21.335 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -8.632 0.763 21.470 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -8.727 0.944 19.730 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -10.912 1.354 19.960 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -11.132 -0.326 20.408 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -10.544 2.888 21.799 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -11.223 2.461 23.374 1.00 0.00 H new ATOM 987 N ARG A 62 -10.383 -1.876 18.876 1.00 0.00 N ATOM 988 CA ARG A 62 -11.514 -2.681 18.463 1.00 0.00 C ATOM 989 C ARG A 62 -11.143 -4.156 18.462 1.00 0.00 C ATOM 990 O ARG A 62 -12.015 -5.024 18.495 1.00 0.00 O ATOM 991 CB ARG A 62 -11.985 -2.277 17.069 1.00 0.00 C ATOM 992 CG ARG A 62 -12.640 -3.421 16.316 1.00 0.00 C ATOM 993 CD ARG A 62 -12.997 -3.024 14.893 1.00 0.00 C ATOM 994 NE ARG A 62 -11.813 -2.657 14.118 1.00 0.00 N ATOM 995 CZ ARG A 62 -11.862 -2.029 12.945 1.00 0.00 C ATOM 996 NH1 ARG A 62 -13.031 -1.699 12.408 1.00 0.00 N ATOM 997 NH2 ARG A 62 -10.739 -1.729 12.306 1.00 0.00 N ATOM 0 H ARG A 62 -10.035 -1.233 18.165 1.00 0.00 H new ATOM 0 HA ARG A 62 -12.323 -2.512 19.174 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -12.692 -1.452 17.154 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.134 -1.910 16.495 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -11.966 -4.278 16.297 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.541 -3.736 16.843 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -13.510 -3.851 14.403 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -13.692 -2.185 14.913 1.00 0.00 H new ATOM 0 HE ARG A 62 -10.897 -2.896 14.498 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -13.898 -1.927 12.895 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.062 -1.218 11.509 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -9.838 -1.979 12.713 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -10.776 -1.248 11.407 1.00 0.00 H new ATOM 1011 N TYR A 63 -9.848 -4.439 18.423 1.00 0.00 N ATOM 1012 CA TYR A 63 -9.389 -5.818 18.418 1.00 0.00 C ATOM 1013 C TYR A 63 -9.381 -6.331 19.830 1.00 0.00 C ATOM 1014 O TYR A 63 -10.012 -7.326 20.164 1.00 0.00 O ATOM 1015 CB TYR A 63 -7.966 -5.961 17.843 1.00 0.00 C ATOM 1016 CG TYR A 63 -7.051 -6.764 18.757 1.00 0.00 C ATOM 1017 CD1 TYR A 63 -7.080 -8.150 18.753 1.00 0.00 C ATOM 1018 CD2 TYR A 63 -6.220 -6.131 19.672 1.00 0.00 C ATOM 1019 CE1 TYR A 63 -6.312 -8.885 19.633 1.00 0.00 C ATOM 1020 CE2 TYR A 63 -5.438 -6.859 20.548 1.00 0.00 C ATOM 1021 CZ TYR A 63 -5.492 -8.235 20.529 1.00 0.00 C ATOM 1022 OH TYR A 63 -4.724 -8.963 21.408 1.00 0.00 O ATOM 0 H TYR A 63 -9.106 -3.740 18.395 1.00 0.00 H new ATOM 0 HA TYR A 63 -10.069 -6.389 17.785 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -8.018 -6.445 16.868 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -7.539 -4.971 17.685 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -7.716 -8.664 18.048 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -6.184 -5.052 19.699 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -6.354 -9.964 19.619 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -4.787 -6.351 21.245 1.00 0.00 H new ATOM 0 HH TYR A 63 -4.203 -8.353 21.970 1.00 0.00 H new ATOM 1032 N HIS A 64 -8.637 -5.631 20.649 1.00 0.00 N ATOM 1033 CA HIS A 64 -8.486 -5.978 22.028 1.00 0.00 C ATOM 1034 C HIS A 64 -9.803 -5.836 22.777 1.00 0.00 C ATOM 1035 O HIS A 64 -9.943 -6.289 23.905 1.00 0.00 O ATOM 1036 CB HIS A 64 -7.379 -5.104 22.613 1.00 0.00 C ATOM 1037 CG HIS A 64 -7.845 -3.808 23.162 1.00 0.00 C ATOM 1038 ND1 HIS A 64 -8.857 -3.109 22.585 1.00 0.00 N ATOM 1039 CD2 HIS A 64 -7.397 -3.055 24.190 1.00 0.00 C ATOM 1040 CE1 HIS A 64 -9.020 -1.968 23.208 1.00 0.00 C ATOM 1041 NE2 HIS A 64 -8.149 -1.905 24.198 1.00 0.00 N ATOM 0 H HIS A 64 -8.118 -4.799 20.369 1.00 0.00 H new ATOM 0 HA HIS A 64 -8.202 -7.025 22.131 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -6.875 -5.659 23.404 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -6.638 -4.910 21.837 1.00 0.00 H new ATOM 0 HD1 HIS A 64 -9.407 -3.425 21.787 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -6.601 -3.308 24.874 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -9.744 -1.208 22.955 1.00 0.00 H new