USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 479 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 31 THR OG1 : rot 80:sc= -0.778 USER MOD Set 1.2: A 37 GLN : amide:sc= -4.05 K(o=-4.8,f=-8.3!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= -0.0299 X(o=-0.03,f=-0.17) USER MOD Single : A 22 ASN : amide:sc= -1.18 K(o=-1.2,f=-10!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.515 X(o=-0.52,f=-0.74) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.508 K(o=-0.51,f=-3.9!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.51 K(o=-0.51,f=-1.3) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.0421 F(o=-0.84,f=-0.042) USER MOD Single : A 46 ASN : amide:sc= -0.172 K(o=-0.17,f=-1.2!) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ -165:sc=-0.00146 (180deg=-0.125) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 151 N PRO A 10 -6.706 -7.814 -5.598 1.00 0.00 N ATOM 152 CA PRO A 10 -5.257 -8.077 -5.716 1.00 0.00 C ATOM 153 C PRO A 10 -4.545 -8.092 -4.366 1.00 0.00 C ATOM 154 O PRO A 10 -3.975 -9.104 -3.961 1.00 0.00 O ATOM 155 CB PRO A 10 -4.773 -6.914 -6.572 1.00 0.00 C ATOM 156 CG PRO A 10 -5.778 -5.784 -6.401 1.00 0.00 C ATOM 157 CD PRO A 10 -7.071 -6.400 -5.862 1.00 0.00 C ATOM 0 HA PRO A 10 -5.050 -9.059 -6.140 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.778 -6.595 -6.261 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.701 -7.210 -7.619 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -5.395 -5.031 -5.712 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -5.959 -5.284 -7.352 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -7.406 -5.897 -4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -7.882 -6.325 -6.586 1.00 0.00 H new ATOM 165 N CYS A 11 -4.583 -6.957 -3.680 1.00 0.00 N ATOM 166 CA CYS A 11 -3.936 -6.849 -2.375 1.00 0.00 C ATOM 167 C CYS A 11 -4.575 -7.809 -1.381 1.00 0.00 C ATOM 168 O CYS A 11 -5.770 -8.096 -1.441 1.00 0.00 O ATOM 169 CB CYS A 11 -4.048 -5.424 -1.830 1.00 0.00 C ATOM 170 SG CYS A 11 -2.762 -4.389 -2.574 1.00 0.00 S ATOM 0 H CYS A 11 -5.048 -6.107 -3.999 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.884 -7.104 -2.505 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.033 -5.015 -2.053 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.943 -5.429 -0.745 1.00 0.00 H new ATOM 175 N ARG A 12 -3.754 -8.293 -0.460 1.00 0.00 N ATOM 176 CA ARG A 12 -4.222 -9.223 0.570 1.00 0.00 C ATOM 177 C ARG A 12 -3.625 -8.848 1.921 1.00 0.00 C ATOM 178 O ARG A 12 -4.326 -8.780 2.930 1.00 0.00 O ATOM 179 CB ARG A 12 -3.833 -10.667 0.227 1.00 0.00 C ATOM 180 CG ARG A 12 -2.360 -10.732 -0.190 1.00 0.00 C ATOM 181 CD ARG A 12 -2.066 -12.096 -0.816 1.00 0.00 C ATOM 182 NE ARG A 12 -2.644 -12.183 -2.154 1.00 0.00 N ATOM 183 CZ ARG A 12 -1.889 -12.480 -3.208 1.00 0.00 C ATOM 184 NH1 ARG A 12 -1.146 -13.554 -3.198 1.00 0.00 N ATOM 185 NH2 ARG A 12 -1.891 -11.699 -4.253 1.00 0.00 N ATOM 0 H ARG A 12 -2.763 -8.061 -0.401 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.309 -9.155 0.615 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.004 -11.312 1.089 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.464 -11.040 -0.580 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.137 -9.938 -0.902 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.718 -10.572 0.677 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.989 -12.253 -0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.473 -12.887 -0.186 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.642 -12.013 -2.282 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.145 -14.166 -2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.567 -13.781 -4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.472 -10.860 -4.262 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.312 -11.927 -5.061 1.00 0.00 H new ATOM 199 N PHE A 13 -2.322 -8.592 1.919 1.00 0.00 N ATOM 200 CA PHE A 13 -1.624 -8.206 3.140 1.00 0.00 C ATOM 201 C PHE A 13 -0.927 -6.869 2.926 1.00 0.00 C ATOM 202 O PHE A 13 -0.468 -6.565 1.825 1.00 0.00 O ATOM 203 CB PHE A 13 -0.583 -9.258 3.526 1.00 0.00 C ATOM 204 CG PHE A 13 -1.281 -10.490 4.052 1.00 0.00 C ATOM 205 CD1 PHE A 13 -1.791 -10.503 5.356 1.00 0.00 C ATOM 206 CD2 PHE A 13 -1.417 -11.621 3.237 1.00 0.00 C ATOM 207 CE1 PHE A 13 -2.436 -11.645 5.845 1.00 0.00 C ATOM 208 CE2 PHE A 13 -2.063 -12.764 3.725 1.00 0.00 C ATOM 209 CZ PHE A 13 -2.573 -12.775 5.030 1.00 0.00 C ATOM 0 H PHE A 13 -1.730 -8.644 1.090 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.355 -8.123 3.944 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.028 -9.515 2.661 1.00 0.00 H new ATOM 0 HB3 PHE A 13 0.090 -8.857 4.284 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -1.687 -9.631 5.985 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.023 -11.612 2.231 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.828 -11.654 6.851 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.168 -13.636 3.096 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.072 -13.655 5.407 1.00 0.00 H new ATOM 219 N PHE A 14 -0.863 -6.067 3.982 1.00 0.00 N ATOM 220 CA PHE A 14 -0.229 -4.755 3.882 1.00 0.00 C ATOM 221 C PHE A 14 0.998 -4.664 4.775 1.00 0.00 C ATOM 222 O PHE A 14 0.965 -5.039 5.946 1.00 0.00 O ATOM 223 CB PHE A 14 -1.207 -3.656 4.284 1.00 0.00 C ATOM 224 CG PHE A 14 -2.144 -3.386 3.138 1.00 0.00 C ATOM 225 CD1 PHE A 14 -2.979 -4.401 2.660 1.00 0.00 C ATOM 226 CD2 PHE A 14 -2.169 -2.122 2.551 1.00 0.00 C ATOM 227 CE1 PHE A 14 -3.843 -4.146 1.590 1.00 0.00 C ATOM 228 CE2 PHE A 14 -3.031 -1.864 1.481 1.00 0.00 C ATOM 229 CZ PHE A 14 -3.869 -2.876 0.999 1.00 0.00 C ATOM 0 H PHE A 14 -1.235 -6.295 4.904 1.00 0.00 H new ATOM 0 HA PHE A 14 0.074 -4.622 2.843 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.770 -3.959 5.167 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -0.664 -2.748 4.548 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -2.957 -5.380 3.116 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.522 -1.341 2.923 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -4.490 -4.928 1.220 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.050 -0.884 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 14 -4.535 -2.678 0.172 1.00 0.00 H new ATOM 239 N GLU A 15 2.081 -4.143 4.207 1.00 0.00 N ATOM 240 CA GLU A 15 3.316 -3.985 4.963 1.00 0.00 C ATOM 241 C GLU A 15 3.465 -2.534 5.414 1.00 0.00 C ATOM 242 O GLU A 15 4.227 -1.760 4.835 1.00 0.00 O ATOM 243 CB GLU A 15 4.525 -4.376 4.110 1.00 0.00 C ATOM 244 CG GLU A 15 5.771 -4.449 4.995 1.00 0.00 C ATOM 245 CD GLU A 15 5.951 -5.876 5.504 1.00 0.00 C ATOM 246 OE1 GLU A 15 4.999 -6.416 6.042 1.00 0.00 O ATOM 247 OE2 GLU A 15 7.039 -6.406 5.348 1.00 0.00 O ATOM 0 H GLU A 15 2.128 -3.827 3.238 1.00 0.00 H new ATOM 0 HA GLU A 15 3.272 -4.639 5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.349 -5.339 3.631 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.673 -3.646 3.314 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.650 -4.140 4.430 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.674 -3.761 5.835 1.00 0.00 H new ATOM 254 N SER A 16 2.721 -2.167 6.457 1.00 0.00 N ATOM 255 CA SER A 16 2.774 -0.800 6.978 1.00 0.00 C ATOM 256 C SER A 16 4.204 -0.416 7.362 1.00 0.00 C ATOM 257 O SER A 16 4.567 0.759 7.353 1.00 0.00 O ATOM 258 CB SER A 16 1.871 -0.655 8.203 1.00 0.00 C ATOM 259 OG SER A 16 2.132 -1.719 9.108 1.00 0.00 O ATOM 0 H SER A 16 2.082 -2.788 6.953 1.00 0.00 H new ATOM 0 HA SER A 16 2.425 -0.134 6.189 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.050 0.304 8.690 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.824 -0.668 7.901 1.00 0.00 H new ATOM 0 HG SER A 16 1.556 -1.628 9.895 1.00 0.00 H new ATOM 265 N HIS A 17 5.015 -1.421 7.691 1.00 0.00 N ATOM 266 CA HIS A 17 6.405 -1.170 8.066 1.00 0.00 C ATOM 267 C HIS A 17 7.163 -0.477 6.930 1.00 0.00 C ATOM 268 O HIS A 17 8.200 0.147 7.154 1.00 0.00 O ATOM 269 CB HIS A 17 7.114 -2.483 8.407 1.00 0.00 C ATOM 270 CG HIS A 17 8.313 -2.195 9.266 1.00 0.00 C ATOM 271 ND1 HIS A 17 8.202 -1.622 10.523 1.00 0.00 N ATOM 272 CD2 HIS A 17 9.657 -2.394 9.063 1.00 0.00 C ATOM 273 CE1 HIS A 17 9.445 -1.498 11.024 1.00 0.00 C ATOM 274 NE2 HIS A 17 10.370 -1.953 10.174 1.00 0.00 N ATOM 0 H HIS A 17 4.739 -2.403 7.706 1.00 0.00 H new ATOM 0 HA HIS A 17 6.397 -0.519 8.940 1.00 0.00 H new ATOM 0 HB2 HIS A 17 6.431 -3.153 8.930 1.00 0.00 H new ATOM 0 HB3 HIS A 17 7.421 -2.991 7.493 1.00 0.00 H new ATOM 0 HD2 HIS A 17 10.094 -2.827 8.176 1.00 0.00 H new ATOM 0 HE1 HIS A 17 9.668 -1.081 11.995 1.00 0.00 H new ATOM 0 HE2 HIS A 17 11.381 -1.973 10.310 1.00 0.00 H new ATOM 282 N VAL A 18 6.636 -0.589 5.704 1.00 0.00 N ATOM 283 CA VAL A 18 7.272 0.031 4.545 1.00 0.00 C ATOM 284 C VAL A 18 7.455 1.531 4.770 1.00 0.00 C ATOM 285 O VAL A 18 6.727 2.160 5.538 1.00 0.00 O ATOM 286 CB VAL A 18 6.418 -0.197 3.286 1.00 0.00 C ATOM 287 CG1 VAL A 18 7.082 0.447 2.062 1.00 0.00 C ATOM 288 CG2 VAL A 18 6.275 -1.699 3.038 1.00 0.00 C ATOM 0 H VAL A 18 5.778 -1.100 5.494 1.00 0.00 H new ATOM 0 HA VAL A 18 8.251 -0.429 4.407 1.00 0.00 H new ATOM 0 HB VAL A 18 5.439 0.257 3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.464 0.276 1.181 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.188 1.519 2.228 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.066 0.004 1.907 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.670 -1.865 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 18 7.262 -2.140 2.894 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.791 -2.165 3.896 1.00 0.00 H new ATOM 298 N ALA A 19 8.438 2.081 4.077 1.00 0.00 N ATOM 299 CA ALA A 19 8.737 3.501 4.174 1.00 0.00 C ATOM 300 C ALA A 19 9.223 4.009 2.825 1.00 0.00 C ATOM 301 O ALA A 19 9.948 3.317 2.111 1.00 0.00 O ATOM 302 CB ALA A 19 9.813 3.757 5.228 1.00 0.00 C ATOM 0 H ALA A 19 9.044 1.565 3.439 1.00 0.00 H new ATOM 0 HA ALA A 19 7.829 4.028 4.467 1.00 0.00 H new ATOM 0 HB1 ALA A 19 10.021 4.826 5.284 1.00 0.00 H new ATOM 0 HB2 ALA A 19 9.463 3.404 6.198 1.00 0.00 H new ATOM 0 HB3 ALA A 19 10.724 3.224 4.955 1.00 0.00 H new ATOM 308 N ARG A 20 8.809 5.225 2.480 1.00 0.00 N ATOM 309 CA ARG A 20 9.182 5.846 1.200 1.00 0.00 C ATOM 310 C ARG A 20 10.664 5.636 0.859 1.00 0.00 C ATOM 311 O ARG A 20 11.042 5.596 -0.311 1.00 0.00 O ATOM 312 CB ARG A 20 8.895 7.346 1.238 1.00 0.00 C ATOM 313 CG ARG A 20 9.062 7.943 -0.162 1.00 0.00 C ATOM 314 CD ARG A 20 7.847 7.589 -1.019 1.00 0.00 C ATOM 315 NE ARG A 20 8.078 7.951 -2.415 1.00 0.00 N ATOM 316 CZ ARG A 20 8.947 7.276 -3.162 1.00 0.00 C ATOM 317 NH1 ARG A 20 8.630 6.100 -3.629 1.00 0.00 N ATOM 318 NH2 ARG A 20 10.116 7.792 -3.430 1.00 0.00 N ATOM 0 H ARG A 20 8.212 5.807 3.068 1.00 0.00 H new ATOM 0 HA ARG A 20 8.582 5.362 0.429 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.882 7.522 1.600 1.00 0.00 H new ATOM 0 HB3 ARG A 20 9.573 7.837 1.936 1.00 0.00 H new ATOM 0 HG2 ARG A 20 9.170 9.026 -0.096 1.00 0.00 H new ATOM 0 HG3 ARG A 20 9.971 7.560 -0.626 1.00 0.00 H new ATOM 0 HD2 ARG A 20 7.641 6.521 -0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.966 8.110 -0.644 1.00 0.00 H new ATOM 0 HE ARG A 20 7.565 8.733 -2.823 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.716 5.698 -3.421 1.00 0.00 H new ATOM 0 HH12 ARG A 20 9.296 5.582 -4.202 1.00 0.00 H new ATOM 0 HH21 ARG A 20 10.363 8.713 -3.066 1.00 0.00 H new ATOM 0 HH22 ARG A 20 10.783 7.275 -4.003 1.00 0.00 H new ATOM 332 N ALA A 21 11.495 5.504 1.891 1.00 0.00 N ATOM 333 CA ALA A 21 12.927 5.303 1.680 1.00 0.00 C ATOM 334 C ALA A 21 13.187 4.026 0.888 1.00 0.00 C ATOM 335 O ALA A 21 13.726 4.063 -0.218 1.00 0.00 O ATOM 336 CB ALA A 21 13.657 5.213 3.021 1.00 0.00 C ATOM 0 H ALA A 21 11.207 5.532 2.869 1.00 0.00 H new ATOM 0 HA ALA A 21 13.301 6.157 1.115 1.00 0.00 H new ATOM 0 HB1 ALA A 21 14.722 5.063 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 21 13.507 6.137 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 21 13.262 4.374 3.595 1.00 0.00 H new ATOM 342 N ASN A 22 12.806 2.896 1.471 1.00 0.00 N ATOM 343 CA ASN A 22 13.009 1.608 0.817 1.00 0.00 C ATOM 344 C ASN A 22 12.017 1.391 -0.331 1.00 0.00 C ATOM 345 O ASN A 22 12.154 0.440 -1.098 1.00 0.00 O ATOM 346 CB ASN A 22 12.866 0.470 1.829 1.00 0.00 C ATOM 347 CG ASN A 22 11.524 0.575 2.543 1.00 0.00 C ATOM 348 OD1 ASN A 22 11.264 1.548 3.250 1.00 0.00 O ATOM 349 ND2 ASN A 22 10.650 -0.384 2.403 1.00 0.00 N ATOM 0 H ASN A 22 12.359 2.844 2.386 1.00 0.00 H new ATOM 0 HA ASN A 22 14.017 1.611 0.403 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.943 -0.491 1.321 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.678 0.513 2.555 1.00 0.00 H new ATOM 0 HD21 ASN A 22 9.750 -0.328 2.880 1.00 0.00 H new ATOM 0 HD22 ASN A 22 10.867 -1.190 1.817 1.00 0.00 H new ATOM 356 N VAL A 23 11.026 2.277 -0.460 1.00 0.00 N ATOM 357 CA VAL A 23 10.055 2.140 -1.545 1.00 0.00 C ATOM 358 C VAL A 23 10.680 2.624 -2.849 1.00 0.00 C ATOM 359 O VAL A 23 11.287 3.693 -2.903 1.00 0.00 O ATOM 360 CB VAL A 23 8.788 2.951 -1.256 1.00 0.00 C ATOM 361 CG1 VAL A 23 7.734 2.659 -2.327 1.00 0.00 C ATOM 362 CG2 VAL A 23 8.232 2.570 0.124 1.00 0.00 C ATOM 0 H VAL A 23 10.877 3.076 0.156 1.00 0.00 H new ATOM 0 HA VAL A 23 9.779 1.089 -1.629 1.00 0.00 H new ATOM 0 HB VAL A 23 9.033 4.013 -1.267 1.00 0.00 H new ATOM 0 HG11 VAL A 23 6.834 3.237 -2.119 1.00 0.00 H new ATOM 0 HG12 VAL A 23 8.124 2.935 -3.306 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.492 1.596 -2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.331 3.149 0.326 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.991 1.507 0.138 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.979 2.783 0.889 1.00 0.00 H new ATOM 372 N LYS A 24 10.536 1.818 -3.892 1.00 0.00 N ATOM 373 CA LYS A 24 11.106 2.164 -5.192 1.00 0.00 C ATOM 374 C LYS A 24 10.100 2.936 -6.037 1.00 0.00 C ATOM 375 O LYS A 24 10.407 4.002 -6.572 1.00 0.00 O ATOM 376 CB LYS A 24 11.526 0.897 -5.946 1.00 0.00 C ATOM 377 CG LYS A 24 12.805 1.171 -6.742 1.00 0.00 C ATOM 378 CD LYS A 24 12.516 2.194 -7.842 1.00 0.00 C ATOM 379 CE LYS A 24 13.734 2.315 -8.760 1.00 0.00 C ATOM 380 NZ LYS A 24 14.631 3.392 -8.255 1.00 0.00 N ATOM 0 H LYS A 24 10.036 0.929 -3.868 1.00 0.00 H new ATOM 0 HA LYS A 24 11.980 2.791 -5.016 1.00 0.00 H new ATOM 0 HB2 LYS A 24 11.692 0.081 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 24 10.728 0.581 -6.618 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.585 1.546 -6.079 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.177 0.245 -7.181 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.643 1.888 -8.418 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.283 3.163 -7.400 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.271 1.367 -8.797 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.415 2.540 -9.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.459 3.475 -8.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 14.116 4.295 -8.242 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.945 3.159 -7.291 1.00 0.00 H new ATOM 394 N HIS A 25 8.895 2.388 -6.160 1.00 0.00 N ATOM 395 CA HIS A 25 7.858 3.044 -6.954 1.00 0.00 C ATOM 396 C HIS A 25 6.480 2.787 -6.359 1.00 0.00 C ATOM 397 O HIS A 25 6.296 1.883 -5.545 1.00 0.00 O ATOM 398 CB HIS A 25 7.882 2.528 -8.394 1.00 0.00 C ATOM 399 CG HIS A 25 7.179 3.511 -9.290 1.00 0.00 C ATOM 400 ND1 HIS A 25 5.975 3.214 -9.909 1.00 0.00 N ATOM 401 CD2 HIS A 25 7.496 4.788 -9.679 1.00 0.00 C ATOM 402 CE1 HIS A 25 5.614 4.291 -10.631 1.00 0.00 C ATOM 403 NE2 HIS A 25 6.508 5.279 -10.526 1.00 0.00 N ATOM 0 H HIS A 25 8.614 1.507 -5.729 1.00 0.00 H new ATOM 0 HA HIS A 25 8.060 4.115 -6.946 1.00 0.00 H new ATOM 0 HB2 HIS A 25 8.911 2.389 -8.725 1.00 0.00 H new ATOM 0 HB3 HIS A 25 7.395 1.555 -8.451 1.00 0.00 H new ATOM 0 HD2 HIS A 25 8.379 5.330 -9.374 1.00 0.00 H new ATOM 0 HE1 HIS A 25 4.712 4.350 -11.223 1.00 0.00 H new ATOM 0 HE2 HIS A 25 6.473 6.196 -10.971 1.00 0.00 H new ATOM 411 N LEU A 26 5.509 3.597 -6.778 1.00 0.00 N ATOM 412 CA LEU A 26 4.145 3.448 -6.281 1.00 0.00 C ATOM 413 C LEU A 26 3.189 3.099 -7.414 1.00 0.00 C ATOM 414 O LEU A 26 3.355 3.537 -8.553 1.00 0.00 O ATOM 415 CB LEU A 26 3.654 4.741 -5.623 1.00 0.00 C ATOM 416 CG LEU A 26 4.005 4.760 -4.132 1.00 0.00 C ATOM 417 CD1 LEU A 26 3.519 6.075 -3.517 1.00 0.00 C ATOM 418 CD2 LEU A 26 3.317 3.592 -3.421 1.00 0.00 C ATOM 0 H LEU A 26 5.639 4.352 -7.451 1.00 0.00 H new ATOM 0 HA LEU A 26 4.160 2.643 -5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.105 5.601 -6.118 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.575 4.831 -5.748 1.00 0.00 H new ATOM 0 HG LEU A 26 5.085 4.669 -4.016 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.766 6.094 -2.456 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.005 6.912 -4.018 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.439 6.157 -3.639 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.571 3.611 -2.361 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.237 3.681 -3.537 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.653 2.651 -3.858 1.00 0.00 H new ATOM 430 N LYS A 27 2.176 2.321 -7.069 1.00 0.00 N ATOM 431 CA LYS A 27 1.160 1.914 -8.038 1.00 0.00 C ATOM 432 C LYS A 27 -0.150 1.615 -7.310 1.00 0.00 C ATOM 433 O LYS A 27 -0.152 1.335 -6.115 1.00 0.00 O ATOM 434 CB LYS A 27 1.617 0.664 -8.808 1.00 0.00 C ATOM 435 CG LYS A 27 1.944 1.037 -10.259 1.00 0.00 C ATOM 436 CD LYS A 27 1.616 -0.144 -11.179 1.00 0.00 C ATOM 437 CE LYS A 27 0.974 0.371 -12.470 1.00 0.00 C ATOM 438 NZ LYS A 27 0.039 -0.658 -13.006 1.00 0.00 N ATOM 0 H LYS A 27 2.032 1.957 -6.127 1.00 0.00 H new ATOM 0 HA LYS A 27 1.010 2.727 -8.749 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.494 0.231 -8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.834 -0.094 -8.786 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.370 1.914 -10.558 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.998 1.300 -10.349 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.524 -0.701 -11.410 1.00 0.00 H new ATOM 0 HD3 LYS A 27 0.939 -0.833 -10.675 1.00 0.00 H new ATOM 0 HE2 LYS A 27 0.437 1.300 -12.276 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.745 0.596 -13.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.397 -0.308 -13.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.564 -1.533 -13.206 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -0.703 -0.852 -12.304 1.00 0.00 H new ATOM 452 N ILE A 28 -1.262 1.681 -8.036 1.00 0.00 N ATOM 453 CA ILE A 28 -2.563 1.414 -7.434 1.00 0.00 C ATOM 454 C ILE A 28 -3.429 0.591 -8.386 1.00 0.00 C ATOM 455 O ILE A 28 -3.237 0.610 -9.601 1.00 0.00 O ATOM 456 CB ILE A 28 -3.278 2.727 -7.109 1.00 0.00 C ATOM 457 CG1 ILE A 28 -2.371 3.593 -6.232 1.00 0.00 C ATOM 458 CG2 ILE A 28 -4.577 2.430 -6.359 1.00 0.00 C ATOM 459 CD1 ILE A 28 -3.011 4.969 -6.035 1.00 0.00 C ATOM 0 H ILE A 28 -1.289 1.914 -9.029 1.00 0.00 H new ATOM 0 HA ILE A 28 -2.404 0.852 -6.513 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.507 3.256 -8.034 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -2.214 3.112 -5.267 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.391 3.699 -6.698 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -5.086 3.366 -6.128 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -5.223 1.810 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.350 1.902 -5.433 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.364 5.585 -5.410 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -3.145 5.450 -7.004 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.980 4.853 -5.550 1.00 0.00 H new ATOM 471 N LEU A 29 -4.390 -0.127 -7.812 1.00 0.00 N ATOM 472 CA LEU A 29 -5.290 -0.954 -8.609 1.00 0.00 C ATOM 473 C LEU A 29 -6.740 -0.566 -8.340 1.00 0.00 C ATOM 474 O LEU A 29 -7.124 -0.293 -7.202 1.00 0.00 O ATOM 475 CB LEU A 29 -5.101 -2.433 -8.274 1.00 0.00 C ATOM 476 CG LEU A 29 -5.449 -3.282 -9.497 1.00 0.00 C ATOM 477 CD1 LEU A 29 -4.581 -4.542 -9.510 1.00 0.00 C ATOM 478 CD2 LEU A 29 -6.926 -3.679 -9.437 1.00 0.00 C ATOM 0 H LEU A 29 -4.565 -0.153 -6.807 1.00 0.00 H new ATOM 0 HA LEU A 29 -5.055 -0.790 -9.661 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.071 -2.619 -7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.736 -2.710 -7.433 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.263 -2.706 -10.404 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.830 -5.146 -10.382 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -3.529 -4.259 -9.553 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.765 -5.120 -8.604 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -7.176 -4.284 -10.308 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.112 -4.254 -8.530 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.544 -2.781 -9.430 1.00 0.00 H new ATOM 490 N ASN A 30 -7.541 -0.542 -9.401 1.00 0.00 N ATOM 491 CA ASN A 30 -8.949 -0.183 -9.270 1.00 0.00 C ATOM 492 C ASN A 30 -9.825 -1.430 -9.328 1.00 0.00 C ATOM 493 O ASN A 30 -10.304 -1.823 -10.391 1.00 0.00 O ATOM 494 CB ASN A 30 -9.366 0.770 -10.390 1.00 0.00 C ATOM 495 CG ASN A 30 -10.692 1.431 -10.030 1.00 0.00 C ATOM 496 OD1 ASN A 30 -11.576 0.792 -9.460 1.00 0.00 O ATOM 497 ND2 ASN A 30 -10.885 2.686 -10.333 1.00 0.00 N ATOM 0 H ASN A 30 -7.244 -0.764 -10.351 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.081 0.310 -8.307 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.598 1.529 -10.540 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.463 0.224 -11.329 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.769 3.137 -10.097 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.152 3.215 -10.805 1.00 0.00 H new ATOM 504 N THR A 31 -10.030 -2.047 -8.168 1.00 0.00 N ATOM 505 CA THR A 31 -10.853 -3.251 -8.090 1.00 0.00 C ATOM 506 C THR A 31 -12.268 -2.895 -7.622 1.00 0.00 C ATOM 507 O THR A 31 -12.440 -1.990 -6.804 1.00 0.00 O ATOM 508 CB THR A 31 -10.239 -4.253 -7.109 1.00 0.00 C ATOM 509 OG1 THR A 31 -8.832 -4.053 -7.047 1.00 0.00 O ATOM 510 CG2 THR A 31 -10.531 -5.678 -7.582 1.00 0.00 C ATOM 0 H THR A 31 -9.642 -1.738 -7.277 1.00 0.00 H new ATOM 0 HA THR A 31 -10.899 -3.698 -9.083 1.00 0.00 H new ATOM 0 HB THR A 31 -10.672 -4.104 -6.120 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.635 -3.292 -6.462 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.093 -6.390 -6.883 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.609 -5.832 -7.630 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.099 -5.829 -8.571 1.00 0.00 H new ATOM 518 N PRO A 32 -13.302 -3.593 -8.124 1.00 0.00 N ATOM 519 CA PRO A 32 -14.697 -3.319 -7.729 1.00 0.00 C ATOM 520 C PRO A 32 -15.072 -3.998 -6.417 1.00 0.00 C ATOM 521 O PRO A 32 -15.689 -3.393 -5.540 1.00 0.00 O ATOM 522 CB PRO A 32 -15.495 -3.897 -8.890 1.00 0.00 C ATOM 523 CG PRO A 32 -14.621 -4.953 -9.552 1.00 0.00 C ATOM 524 CD PRO A 32 -13.176 -4.694 -9.111 1.00 0.00 C ATOM 0 HA PRO A 32 -14.881 -2.259 -7.551 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -16.428 -4.336 -8.536 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -15.761 -3.115 -9.602 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -14.939 -5.953 -9.258 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -14.707 -4.897 -10.637 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -12.728 -5.582 -8.665 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -12.546 -4.407 -9.953 1.00 0.00 H new ATOM 532 N ASN A 33 -14.684 -5.262 -6.291 1.00 0.00 N ATOM 533 CA ASN A 33 -14.972 -6.025 -5.083 1.00 0.00 C ATOM 534 C ASN A 33 -14.349 -5.354 -3.859 1.00 0.00 C ATOM 535 O ASN A 33 -14.843 -5.490 -2.740 1.00 0.00 O ATOM 536 CB ASN A 33 -14.418 -7.446 -5.205 1.00 0.00 C ATOM 537 CG ASN A 33 -15.417 -8.320 -5.954 1.00 0.00 C ATOM 538 OD1 ASN A 33 -15.329 -8.470 -7.172 1.00 0.00 O ATOM 539 ND2 ASN A 33 -16.373 -8.913 -5.291 1.00 0.00 N ATOM 0 H ASN A 33 -14.172 -5.778 -7.007 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.055 -6.063 -4.962 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -13.464 -7.432 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -14.228 -7.860 -4.215 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -17.046 -9.500 -5.783 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -16.446 -8.789 -4.281 1.00 0.00 H new ATOM 546 N CYS A 34 -13.255 -4.627 -4.085 1.00 0.00 N ATOM 547 CA CYS A 34 -12.569 -3.938 -2.996 1.00 0.00 C ATOM 548 C CYS A 34 -12.435 -2.452 -3.312 1.00 0.00 C ATOM 549 O CYS A 34 -12.883 -1.981 -4.357 1.00 0.00 O ATOM 550 CB CYS A 34 -11.168 -4.519 -2.791 1.00 0.00 C ATOM 551 SG CYS A 34 -11.292 -6.182 -2.089 1.00 0.00 S ATOM 0 H CYS A 34 -12.829 -4.501 -5.003 1.00 0.00 H new ATOM 0 HA CYS A 34 -13.159 -4.074 -2.090 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.636 -4.554 -3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.591 -3.876 -2.127 1.00 0.00 H new ATOM 0 HG CYS A 34 -10.100 -6.671 -1.919 1.00 0.00 H new ATOM 556 N ALA A 35 -11.803 -1.723 -2.398 1.00 0.00 N ATOM 557 CA ALA A 35 -11.598 -0.291 -2.587 1.00 0.00 C ATOM 558 C ALA A 35 -10.287 -0.055 -3.339 1.00 0.00 C ATOM 559 O ALA A 35 -9.750 -0.969 -3.963 1.00 0.00 O ATOM 560 CB ALA A 35 -11.552 0.420 -1.230 1.00 0.00 C ATOM 0 H ALA A 35 -11.427 -2.096 -1.526 1.00 0.00 H new ATOM 0 HA ALA A 35 -12.427 0.113 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -11.399 1.488 -1.384 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.493 0.261 -0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -10.731 0.017 -0.636 1.00 0.00 H new ATOM 566 N LEU A 36 -9.771 1.172 -3.275 1.00 0.00 N ATOM 567 CA LEU A 36 -8.519 1.487 -3.957 1.00 0.00 C ATOM 568 C LEU A 36 -7.342 0.977 -3.133 1.00 0.00 C ATOM 569 O LEU A 36 -6.908 1.619 -2.177 1.00 0.00 O ATOM 570 CB LEU A 36 -8.374 3.004 -4.151 1.00 0.00 C ATOM 571 CG LEU A 36 -9.225 3.481 -5.339 1.00 0.00 C ATOM 572 CD1 LEU A 36 -8.765 2.789 -6.625 1.00 0.00 C ATOM 573 CD2 LEU A 36 -10.702 3.159 -5.086 1.00 0.00 C ATOM 0 H LEU A 36 -10.192 1.950 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.529 1.003 -4.933 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.683 3.523 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -7.327 3.256 -4.322 1.00 0.00 H new ATOM 0 HG LEU A 36 -9.104 4.559 -5.448 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.374 3.133 -7.461 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -7.719 3.030 -6.814 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -8.874 1.710 -6.517 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -11.299 3.500 -5.932 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -10.824 2.083 -4.966 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -11.035 3.665 -4.180 1.00 0.00 H new ATOM 585 N GLN A 37 -6.832 -0.187 -3.521 1.00 0.00 N ATOM 586 CA GLN A 37 -5.702 -0.787 -2.820 1.00 0.00 C ATOM 587 C GLN A 37 -4.396 -0.280 -3.414 1.00 0.00 C ATOM 588 O GLN A 37 -4.028 -0.642 -4.531 1.00 0.00 O ATOM 589 CB GLN A 37 -5.741 -2.314 -2.943 1.00 0.00 C ATOM 590 CG GLN A 37 -7.002 -2.857 -2.265 1.00 0.00 C ATOM 591 CD GLN A 37 -7.538 -4.045 -3.057 1.00 0.00 C ATOM 592 OE1 GLN A 37 -7.124 -5.182 -2.837 1.00 0.00 O ATOM 593 NE2 GLN A 37 -8.445 -3.844 -3.973 1.00 0.00 N ATOM 0 H GLN A 37 -7.180 -0.731 -4.311 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.766 -0.508 -1.768 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -5.728 -2.604 -3.994 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -4.854 -2.748 -2.482 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.775 -3.161 -1.243 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.760 -2.076 -2.205 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.787 -2.900 -4.154 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -8.812 -4.631 -4.508 1.00 0.00 H new ATOM 602 N ILE A 38 -3.696 0.565 -2.660 1.00 0.00 N ATOM 603 CA ILE A 38 -2.434 1.106 -3.144 1.00 0.00 C ATOM 604 C ILE A 38 -1.339 0.053 -3.066 1.00 0.00 C ATOM 605 O ILE A 38 -0.981 -0.429 -1.988 1.00 0.00 O ATOM 606 CB ILE A 38 -1.999 2.331 -2.341 1.00 0.00 C ATOM 607 CG1 ILE A 38 -3.157 3.332 -2.268 1.00 0.00 C ATOM 608 CG2 ILE A 38 -0.800 2.986 -3.037 1.00 0.00 C ATOM 609 CD1 ILE A 38 -2.767 4.502 -1.364 1.00 0.00 C ATOM 0 H ILE A 38 -3.975 0.883 -1.732 1.00 0.00 H new ATOM 0 HA ILE A 38 -2.591 1.405 -4.180 1.00 0.00 H new ATOM 0 HB ILE A 38 -1.719 2.029 -1.332 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -3.400 3.696 -3.266 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -4.051 2.842 -1.881 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -0.484 3.861 -2.470 1.00 0.00 H new ATOM 0 HG22 ILE A 38 0.023 2.273 -3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.085 3.290 -4.044 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -3.592 5.213 -1.313 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -2.546 4.131 -0.363 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -1.885 4.997 -1.770 1.00 0.00 H new ATOM 621 N VAL A 39 -0.795 -0.273 -4.226 1.00 0.00 N ATOM 622 CA VAL A 39 0.280 -1.248 -4.304 1.00 0.00 C ATOM 623 C VAL A 39 1.607 -0.514 -4.396 1.00 0.00 C ATOM 624 O VAL A 39 1.643 0.711 -4.513 1.00 0.00 O ATOM 625 CB VAL A 39 0.111 -2.165 -5.519 1.00 0.00 C ATOM 626 CG1 VAL A 39 -1.175 -2.979 -5.369 1.00 0.00 C ATOM 627 CG2 VAL A 39 0.031 -1.324 -6.793 1.00 0.00 C ATOM 0 H VAL A 39 -1.078 0.121 -5.123 1.00 0.00 H new ATOM 0 HA VAL A 39 0.254 -1.869 -3.409 1.00 0.00 H new ATOM 0 HB VAL A 39 0.966 -2.838 -5.582 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -1.295 -3.632 -6.234 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -1.120 -3.583 -4.463 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -2.028 -2.303 -5.303 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.089 -1.980 -7.655 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -0.822 -0.648 -6.730 1.00 0.00 H new ATOM 0 HG23 VAL A 39 0.947 -0.743 -6.904 1.00 0.00 H new ATOM 637 N ALA A 40 2.693 -1.261 -4.320 1.00 0.00 N ATOM 638 CA ALA A 40 4.009 -0.648 -4.374 1.00 0.00 C ATOM 639 C ALA A 40 5.079 -1.665 -4.713 1.00 0.00 C ATOM 640 O ALA A 40 4.805 -2.848 -4.890 1.00 0.00 O ATOM 641 CB ALA A 40 4.345 -0.038 -3.020 1.00 0.00 C ATOM 0 H ALA A 40 2.693 -2.276 -4.222 1.00 0.00 H new ATOM 0 HA ALA A 40 3.986 0.117 -5.150 1.00 0.00 H new ATOM 0 HB1 ALA A 40 5.333 0.421 -3.063 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.603 0.720 -2.768 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.340 -0.818 -2.258 1.00 0.00 H new ATOM 647 N ARG A 41 6.309 -1.175 -4.773 1.00 0.00 N ATOM 648 CA ARG A 41 7.455 -2.028 -5.059 1.00 0.00 C ATOM 649 C ARG A 41 8.642 -1.583 -4.207 1.00 0.00 C ATOM 650 O ARG A 41 9.191 -0.496 -4.400 1.00 0.00 O ATOM 651 CB ARG A 41 7.820 -1.958 -6.543 1.00 0.00 C ATOM 652 CG ARG A 41 8.973 -2.929 -6.847 1.00 0.00 C ATOM 653 CD ARG A 41 8.608 -3.808 -8.046 1.00 0.00 C ATOM 654 NE ARG A 41 9.068 -3.199 -9.291 1.00 0.00 N ATOM 655 CZ ARG A 41 9.783 -3.896 -10.170 1.00 0.00 C ATOM 656 NH1 ARG A 41 9.372 -5.073 -10.559 1.00 0.00 N ATOM 657 NH2 ARG A 41 10.895 -3.403 -10.644 1.00 0.00 N ATOM 0 H ARG A 41 6.540 -0.192 -4.628 1.00 0.00 H new ATOM 0 HA ARG A 41 7.199 -3.060 -4.818 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.952 -2.210 -7.152 1.00 0.00 H new ATOM 0 HB3 ARG A 41 8.111 -0.941 -6.807 1.00 0.00 H new ATOM 0 HG2 ARG A 41 9.885 -2.370 -7.058 1.00 0.00 H new ATOM 0 HG3 ARG A 41 9.175 -3.552 -5.976 1.00 0.00 H new ATOM 0 HD2 ARG A 41 9.057 -4.794 -7.930 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.528 -3.952 -8.083 1.00 0.00 H new ATOM 0 HE ARG A 41 8.838 -2.225 -9.489 1.00 0.00 H new ATOM 0 HH11 ARG A 41 8.503 -5.458 -10.189 1.00 0.00 H new ATOM 0 HH12 ARG A 41 9.920 -5.608 -11.233 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.216 -2.484 -10.340 1.00 0.00 H new ATOM 0 HH22 ARG A 41 11.443 -3.937 -11.318 1.00 0.00 H new ATOM 671 N LEU A 42 9.009 -2.430 -3.244 1.00 0.00 N ATOM 672 CA LEU A 42 10.110 -2.119 -2.338 1.00 0.00 C ATOM 673 C LEU A 42 11.460 -2.387 -2.992 1.00 0.00 C ATOM 674 O LEU A 42 11.568 -3.153 -3.953 1.00 0.00 O ATOM 675 CB LEU A 42 10.013 -2.958 -1.063 1.00 0.00 C ATOM 676 CG LEU A 42 8.594 -2.887 -0.490 1.00 0.00 C ATOM 677 CD1 LEU A 42 8.498 -3.801 0.730 1.00 0.00 C ATOM 678 CD2 LEU A 42 8.281 -1.448 -0.072 1.00 0.00 C ATOM 0 H LEU A 42 8.562 -3.331 -3.074 1.00 0.00 H new ATOM 0 HA LEU A 42 10.033 -1.060 -2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 42 10.274 -3.994 -1.280 1.00 0.00 H new ATOM 0 HB3 LEU A 42 10.729 -2.596 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 42 7.879 -3.208 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.490 -3.754 1.141 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.722 -4.826 0.435 1.00 0.00 H new ATOM 0 HD13 LEU A 42 9.214 -3.476 1.485 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.271 -1.399 0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.994 -1.126 0.687 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.354 -0.793 -0.940 1.00 0.00 H new ATOM 690 N LYS A 43 12.489 -1.742 -2.443 1.00 0.00 N ATOM 691 CA LYS A 43 13.851 -1.889 -2.949 1.00 0.00 C ATOM 692 C LYS A 43 14.619 -2.914 -2.119 1.00 0.00 C ATOM 693 O LYS A 43 15.061 -3.944 -2.629 1.00 0.00 O ATOM 694 CB LYS A 43 14.583 -0.541 -2.890 1.00 0.00 C ATOM 695 CG LYS A 43 14.614 0.095 -4.281 1.00 0.00 C ATOM 696 CD LYS A 43 15.783 -0.482 -5.082 1.00 0.00 C ATOM 697 CE LYS A 43 16.330 0.587 -6.031 1.00 0.00 C ATOM 698 NZ LYS A 43 17.238 1.498 -5.281 1.00 0.00 N ATOM 0 H LYS A 43 12.403 -1.111 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 43 13.798 -2.231 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS A 43 14.082 0.125 -2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 43 15.599 -0.685 -2.523 1.00 0.00 H new ATOM 0 HG2 LYS A 43 13.675 -0.096 -4.800 1.00 0.00 H new ATOM 0 HG3 LYS A 43 14.717 1.177 -4.195 1.00 0.00 H new ATOM 0 HD2 LYS A 43 16.569 -0.820 -4.406 1.00 0.00 H new ATOM 0 HD3 LYS A 43 15.454 -1.353 -5.649 1.00 0.00 H new ATOM 0 HE2 LYS A 43 16.868 0.117 -6.854 1.00 0.00 H new ATOM 0 HE3 LYS A 43 15.509 1.154 -6.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 17.610 2.225 -5.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 16.711 1.956 -4.510 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 18.028 0.951 -4.883 1.00 0.00 H new ATOM 712 N ASN A 44 14.775 -2.613 -0.832 1.00 0.00 N ATOM 713 CA ASN A 44 15.496 -3.503 0.083 1.00 0.00 C ATOM 714 C ASN A 44 14.959 -4.933 -0.001 1.00 0.00 C ATOM 715 O ASN A 44 15.680 -5.898 0.252 1.00 0.00 O ATOM 716 CB ASN A 44 15.363 -3.009 1.525 1.00 0.00 C ATOM 717 CG ASN A 44 16.402 -3.705 2.398 1.00 0.00 C ATOM 718 OD1 ASN A 44 16.352 -4.921 2.584 1.00 0.00 O ATOM 719 ND2 ASN A 44 17.349 -2.999 2.951 1.00 0.00 N ATOM 0 H ASN A 44 14.414 -1.764 -0.398 1.00 0.00 H new ATOM 0 HA ASN A 44 16.545 -3.498 -0.214 1.00 0.00 H new ATOM 0 HB2 ASN A 44 15.503 -1.929 1.565 1.00 0.00 H new ATOM 0 HB3 ASN A 44 14.360 -3.214 1.900 1.00 0.00 H new ATOM 0 HD21 ASN A 44 18.048 -3.454 3.538 1.00 0.00 H new ATOM 0 HD22 ASN A 44 17.390 -1.992 2.797 1.00 0.00 H new ATOM 726 N ASN A 45 13.686 -5.055 -0.366 1.00 0.00 N ATOM 727 CA ASN A 45 13.061 -6.368 -0.490 1.00 0.00 C ATOM 728 C ASN A 45 13.050 -6.808 -1.951 1.00 0.00 C ATOM 729 O ASN A 45 13.098 -8.001 -2.256 1.00 0.00 O ATOM 730 CB ASN A 45 11.622 -6.334 0.030 1.00 0.00 C ATOM 731 CG ASN A 45 11.595 -5.735 1.432 1.00 0.00 C ATOM 732 OD1 ASN A 45 11.671 -4.439 1.575 1.00 0.00 O flip ATOM 733 ND2 ASN A 45 11.504 -6.459 2.422 1.00 0.00 N flip ATOM 0 H ASN A 45 13.072 -4.269 -0.579 1.00 0.00 H new ATOM 0 HA ASN A 45 13.640 -7.075 0.104 1.00 0.00 H new ATOM 0 HB2 ASN A 45 10.997 -5.744 -0.640 1.00 0.00 H new ATOM 0 HB3 ASN A 45 11.208 -7.342 0.047 1.00 0.00 H new ATOM 0 HD21 ASN A 45 11.445 -7.471 2.310 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.488 -6.047 3.355 1.00 0.00 H new ATOM 740 N ASN A 46 12.984 -5.830 -2.855 1.00 0.00 N ATOM 741 CA ASN A 46 12.961 -6.123 -4.286 1.00 0.00 C ATOM 742 C ASN A 46 11.727 -6.950 -4.633 1.00 0.00 C ATOM 743 O ASN A 46 11.823 -8.110 -5.035 1.00 0.00 O ATOM 744 CB ASN A 46 14.224 -6.887 -4.701 1.00 0.00 C ATOM 745 CG ASN A 46 14.543 -6.587 -6.161 1.00 0.00 C ATOM 746 OD1 ASN A 46 14.428 -5.444 -6.606 1.00 0.00 O ATOM 747 ND2 ASN A 46 14.943 -7.554 -6.941 1.00 0.00 N ATOM 0 H ASN A 46 12.946 -4.837 -2.624 1.00 0.00 H new ATOM 0 HA ASN A 46 12.927 -5.178 -4.828 1.00 0.00 H new ATOM 0 HB2 ASN A 46 15.062 -6.597 -4.068 1.00 0.00 H new ATOM 0 HB3 ASN A 46 14.076 -7.958 -4.563 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.160 -7.363 -7.919 1.00 0.00 H new ATOM 0 HD22 ASN A 46 15.038 -8.500 -6.572 1.00 0.00 H new ATOM 754 N ARG A 47 10.559 -6.336 -4.467 1.00 0.00 N ATOM 755 CA ARG A 47 9.301 -7.020 -4.760 1.00 0.00 C ATOM 756 C ARG A 47 8.133 -6.042 -4.661 1.00 0.00 C ATOM 757 O ARG A 47 8.299 -4.896 -4.247 1.00 0.00 O ATOM 758 CB ARG A 47 9.082 -8.183 -3.777 1.00 0.00 C ATOM 759 CG ARG A 47 9.183 -9.520 -4.518 1.00 0.00 C ATOM 760 CD ARG A 47 9.015 -10.670 -3.524 1.00 0.00 C ATOM 761 NE ARG A 47 7.723 -10.581 -2.847 1.00 0.00 N ATOM 762 CZ ARG A 47 7.388 -11.447 -1.895 1.00 0.00 C ATOM 763 NH1 ARG A 47 7.396 -12.728 -2.145 1.00 0.00 N ATOM 764 NH2 ARG A 47 7.050 -11.015 -0.710 1.00 0.00 N ATOM 0 H ARG A 47 10.456 -5.377 -4.135 1.00 0.00 H new ATOM 0 HA ARG A 47 9.353 -7.416 -5.774 1.00 0.00 H new ATOM 0 HB2 ARG A 47 9.825 -8.142 -2.981 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.104 -8.092 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.416 -9.578 -5.290 1.00 0.00 H new ATOM 0 HG3 ARG A 47 10.147 -9.597 -5.020 1.00 0.00 H new ATOM 0 HD2 ARG A 47 9.093 -11.623 -4.046 1.00 0.00 H new ATOM 0 HD3 ARG A 47 9.819 -10.643 -2.789 1.00 0.00 H new ATOM 0 HE ARG A 47 7.068 -9.844 -3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 47 7.659 -13.065 -3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.139 -13.392 -1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.043 -10.014 -0.515 1.00 0.00 H new ATOM 0 HH22 ARG A 47 6.793 -11.679 0.021 1.00 0.00 H new ATOM 778 N GLN A 48 6.950 -6.511 -5.054 1.00 0.00 N ATOM 779 CA GLN A 48 5.755 -5.670 -5.015 1.00 0.00 C ATOM 780 C GLN A 48 4.948 -5.935 -3.745 1.00 0.00 C ATOM 781 O GLN A 48 4.743 -7.085 -3.357 1.00 0.00 O ATOM 782 CB GLN A 48 4.874 -5.946 -6.236 1.00 0.00 C ATOM 783 CG GLN A 48 3.723 -4.937 -6.285 1.00 0.00 C ATOM 784 CD GLN A 48 2.516 -5.574 -6.964 1.00 0.00 C ATOM 785 OE1 GLN A 48 2.547 -5.855 -8.163 1.00 0.00 O ATOM 786 NE2 GLN A 48 1.444 -5.821 -6.264 1.00 0.00 N ATOM 0 H GLN A 48 6.794 -7.458 -5.399 1.00 0.00 H new ATOM 0 HA GLN A 48 6.076 -4.628 -5.023 1.00 0.00 H new ATOM 0 HB2 GLN A 48 5.468 -5.878 -7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 48 4.478 -6.961 -6.188 1.00 0.00 H new ATOM 0 HG2 GLN A 48 3.460 -4.620 -5.276 1.00 0.00 H new ATOM 0 HG3 GLN A 48 4.031 -4.044 -6.830 1.00 0.00 H new ATOM 0 HE21 GLN A 48 1.418 -5.588 -5.271 1.00 0.00 H new ATOM 0 HE22 GLN A 48 0.631 -6.247 -6.709 1.00 0.00 H new ATOM 795 N VAL A 49 4.489 -4.859 -3.101 1.00 0.00 N ATOM 796 CA VAL A 49 3.701 -5.011 -1.870 1.00 0.00 C ATOM 797 C VAL A 49 2.517 -4.053 -1.854 1.00 0.00 C ATOM 798 O VAL A 49 2.333 -3.249 -2.761 1.00 0.00 O ATOM 799 CB VAL A 49 4.550 -4.734 -0.623 1.00 0.00 C ATOM 800 CG1 VAL A 49 5.456 -5.929 -0.338 1.00 0.00 C ATOM 801 CG2 VAL A 49 5.407 -3.480 -0.839 1.00 0.00 C ATOM 0 H VAL A 49 4.642 -3.896 -3.399 1.00 0.00 H new ATOM 0 HA VAL A 49 3.348 -6.042 -1.854 1.00 0.00 H new ATOM 0 HB VAL A 49 3.887 -4.572 0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 49 6.057 -5.727 0.549 1.00 0.00 H new ATOM 0 HG12 VAL A 49 4.846 -6.816 -0.168 1.00 0.00 H new ATOM 0 HG13 VAL A 49 6.113 -6.099 -1.191 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.006 -3.291 0.052 1.00 0.00 H new ATOM 0 HG22 VAL A 49 6.066 -3.632 -1.694 1.00 0.00 H new ATOM 0 HG23 VAL A 49 4.759 -2.624 -1.028 1.00 0.00 H new ATOM 811 N CYS A 50 1.729 -4.143 -0.787 1.00 0.00 N ATOM 812 CA CYS A 50 0.574 -3.270 -0.619 1.00 0.00 C ATOM 813 C CYS A 50 0.822 -2.363 0.578 1.00 0.00 C ATOM 814 O CYS A 50 0.830 -2.816 1.723 1.00 0.00 O ATOM 815 CB CYS A 50 -0.697 -4.088 -0.378 1.00 0.00 C ATOM 816 SG CYS A 50 -1.034 -5.123 -1.825 1.00 0.00 S ATOM 0 H CYS A 50 1.869 -4.810 -0.028 1.00 0.00 H new ATOM 0 HA CYS A 50 0.437 -2.681 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.578 -4.711 0.508 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -1.540 -3.423 -0.189 1.00 0.00 H new ATOM 821 N ILE A 51 1.055 -1.082 0.310 1.00 0.00 N ATOM 822 CA ILE A 51 1.337 -0.143 1.393 1.00 0.00 C ATOM 823 C ILE A 51 0.057 0.298 2.079 1.00 0.00 C ATOM 824 O ILE A 51 -1.022 0.302 1.485 1.00 0.00 O ATOM 825 CB ILE A 51 2.090 1.085 0.882 1.00 0.00 C ATOM 826 CG1 ILE A 51 3.303 0.635 0.070 1.00 0.00 C ATOM 827 CG2 ILE A 51 2.578 1.907 2.073 1.00 0.00 C ATOM 828 CD1 ILE A 51 3.888 1.831 -0.672 1.00 0.00 C ATOM 0 H ILE A 51 1.055 -0.676 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 51 1.966 -0.665 2.114 1.00 0.00 H new ATOM 0 HB ILE A 51 1.426 1.684 0.259 1.00 0.00 H new ATOM 0 HG12 ILE A 51 4.054 0.199 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 51 3.012 -0.140 -0.639 1.00 0.00 H new ATOM 0 HG21 ILE A 51 3.116 2.784 1.714 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.723 2.225 2.670 1.00 0.00 H new ATOM 0 HG23 ILE A 51 3.243 1.299 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 51 4.754 1.511 -1.252 1.00 0.00 H new ATOM 0 HD12 ILE A 51 3.136 2.247 -1.342 1.00 0.00 H new ATOM 0 HD13 ILE A 51 4.193 2.591 0.047 1.00 0.00 H new ATOM 840 N ASP A 52 0.193 0.650 3.354 1.00 0.00 N ATOM 841 CA ASP A 52 -0.952 1.074 4.147 1.00 0.00 C ATOM 842 C ASP A 52 -1.318 2.530 3.827 1.00 0.00 C ATOM 843 O ASP A 52 -0.434 3.361 3.616 1.00 0.00 O ATOM 844 CB ASP A 52 -0.628 0.953 5.644 1.00 0.00 C ATOM 845 CG ASP A 52 -1.820 0.356 6.385 1.00 0.00 C ATOM 846 OD1 ASP A 52 -2.458 -0.525 5.831 1.00 0.00 O ATOM 847 OD2 ASP A 52 -2.079 0.789 7.496 1.00 0.00 O ATOM 0 H ASP A 52 1.081 0.650 3.857 1.00 0.00 H new ATOM 0 HA ASP A 52 -1.796 0.430 3.901 1.00 0.00 H new ATOM 0 HB2 ASP A 52 0.251 0.325 5.785 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -0.388 1.934 6.054 1.00 0.00 H new ATOM 852 N PRO A 53 -2.620 2.862 3.791 1.00 0.00 N ATOM 853 CA PRO A 53 -3.070 4.238 3.495 1.00 0.00 C ATOM 854 C PRO A 53 -2.901 5.177 4.688 1.00 0.00 C ATOM 855 O PRO A 53 -2.855 6.398 4.531 1.00 0.00 O ATOM 856 CB PRO A 53 -4.543 4.052 3.157 1.00 0.00 C ATOM 857 CG PRO A 53 -4.990 2.764 3.823 1.00 0.00 C ATOM 858 CD PRO A 53 -3.738 1.915 4.044 1.00 0.00 C ATOM 0 HA PRO A 53 -2.489 4.699 2.696 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.131 4.897 3.516 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -4.688 3.999 2.078 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.486 2.972 4.771 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -5.708 2.235 3.196 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.701 1.513 5.056 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -3.705 1.065 3.362 1.00 0.00 H new ATOM 866 N LYS A 54 -2.804 4.597 5.882 1.00 0.00 N ATOM 867 CA LYS A 54 -2.638 5.396 7.091 1.00 0.00 C ATOM 868 C LYS A 54 -1.157 5.600 7.428 1.00 0.00 C ATOM 869 O LYS A 54 -0.826 6.093 8.507 1.00 0.00 O ATOM 870 CB LYS A 54 -3.328 4.717 8.276 1.00 0.00 C ATOM 871 CG LYS A 54 -2.781 3.297 8.445 1.00 0.00 C ATOM 872 CD LYS A 54 -2.901 2.873 9.910 1.00 0.00 C ATOM 873 CE LYS A 54 -1.817 3.569 10.736 1.00 0.00 C ATOM 874 NZ LYS A 54 -0.510 2.887 10.514 1.00 0.00 N ATOM 0 H LYS A 54 -2.837 3.589 6.037 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.093 6.369 6.904 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.160 5.293 9.186 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -4.405 4.685 8.113 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -3.334 2.605 7.809 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.739 3.258 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.888 3.132 10.294 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.799 1.791 9.996 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -1.745 4.619 10.451 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.078 3.543 11.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.165 3.182 11.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.644 1.857 10.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -0.138 3.146 9.578 1.00 0.00 H new ATOM 888 N LEU A 55 -0.261 5.228 6.506 1.00 0.00 N ATOM 889 CA LEU A 55 1.170 5.399 6.751 1.00 0.00 C ATOM 890 C LEU A 55 1.497 6.876 6.927 1.00 0.00 C ATOM 891 O LEU A 55 0.734 7.751 6.512 1.00 0.00 O ATOM 892 CB LEU A 55 1.993 4.813 5.599 1.00 0.00 C ATOM 893 CG LEU A 55 2.546 3.438 6.002 1.00 0.00 C ATOM 894 CD1 LEU A 55 3.309 2.820 4.826 1.00 0.00 C ATOM 895 CD2 LEU A 55 3.487 3.589 7.205 1.00 0.00 C ATOM 0 H LEU A 55 -0.497 4.816 5.603 1.00 0.00 H new ATOM 0 HA LEU A 55 1.428 4.864 7.665 1.00 0.00 H new ATOM 0 HB2 LEU A 55 1.373 4.719 4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.813 5.485 5.347 1.00 0.00 H new ATOM 0 HG LEU A 55 1.716 2.786 6.274 1.00 0.00 H new ATOM 0 HD11 LEU A 55 3.699 1.845 5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 55 2.636 2.702 3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 55 4.136 3.472 4.546 1.00 0.00 H new ATOM 0 HD21 LEU A 55 3.877 2.611 7.487 1.00 0.00 H new ATOM 0 HD22 LEU A 55 4.315 4.247 6.939 1.00 0.00 H new ATOM 0 HD23 LEU A 55 2.939 4.017 8.044 1.00 0.00 H new ATOM 907 N LYS A 56 2.622 7.144 7.574 1.00 0.00 N ATOM 908 CA LYS A 56 3.026 8.516 7.835 1.00 0.00 C ATOM 909 C LYS A 56 3.525 9.208 6.578 1.00 0.00 C ATOM 910 O LYS A 56 3.270 10.396 6.376 1.00 0.00 O ATOM 911 CB LYS A 56 4.123 8.560 8.901 1.00 0.00 C ATOM 912 CG LYS A 56 4.060 9.897 9.644 1.00 0.00 C ATOM 913 CD LYS A 56 3.093 9.782 10.824 1.00 0.00 C ATOM 914 CE LYS A 56 3.614 10.616 11.996 1.00 0.00 C ATOM 915 NZ LYS A 56 3.143 10.019 13.279 1.00 0.00 N ATOM 0 H LYS A 56 3.266 6.435 7.925 1.00 0.00 H new ATOM 0 HA LYS A 56 2.142 9.045 8.192 1.00 0.00 H new ATOM 0 HB2 LYS A 56 3.996 7.736 9.603 1.00 0.00 H new ATOM 0 HB3 LYS A 56 5.101 8.436 8.437 1.00 0.00 H new ATOM 0 HG2 LYS A 56 5.052 10.174 9.999 1.00 0.00 H new ATOM 0 HG3 LYS A 56 3.732 10.686 8.967 1.00 0.00 H new ATOM 0 HD2 LYS A 56 2.102 10.128 10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 56 2.991 8.739 11.123 1.00 0.00 H new ATOM 0 HE2 LYS A 56 4.703 10.650 11.976 1.00 0.00 H new ATOM 0 HE3 LYS A 56 3.262 11.644 11.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 3.497 10.586 14.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 2.103 10.009 13.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 3.500 9.046 13.361 1.00 0.00 H new ATOM 929 N TRP A 57 4.242 8.476 5.737 1.00 0.00 N ATOM 930 CA TRP A 57 4.753 9.076 4.515 1.00 0.00 C ATOM 931 C TRP A 57 3.714 9.008 3.404 1.00 0.00 C ATOM 932 O TRP A 57 3.692 9.860 2.513 1.00 0.00 O ATOM 933 CB TRP A 57 6.065 8.426 4.066 1.00 0.00 C ATOM 934 CG TRP A 57 5.875 6.992 3.680 1.00 0.00 C ATOM 935 CD1 TRP A 57 5.888 5.934 4.529 1.00 0.00 C ATOM 936 CD2 TRP A 57 5.667 6.442 2.350 1.00 0.00 C ATOM 937 NE1 TRP A 57 5.732 4.773 3.792 1.00 0.00 N ATOM 938 CE2 TRP A 57 5.586 5.037 2.448 1.00 0.00 C ATOM 939 CE3 TRP A 57 5.549 7.027 1.080 1.00 0.00 C ATOM 940 CZ2 TRP A 57 5.399 4.239 1.323 1.00 0.00 C ATOM 941 CZ3 TRP A 57 5.352 6.226 -0.058 1.00 0.00 C ATOM 942 CH2 TRP A 57 5.280 4.833 0.065 1.00 0.00 C ATOM 0 H TRP A 57 4.478 7.493 5.872 1.00 0.00 H new ATOM 0 HA TRP A 57 4.963 10.123 4.732 1.00 0.00 H new ATOM 0 HB2 TRP A 57 6.473 8.979 3.220 1.00 0.00 H new ATOM 0 HB3 TRP A 57 6.797 8.491 4.871 1.00 0.00 H new ATOM 0 HD1 TRP A 57 6.001 5.989 5.602 1.00 0.00 H new ATOM 0 HE1 TRP A 57 5.726 3.836 4.195 1.00 0.00 H new ATOM 0 HE3 TRP A 57 5.610 8.100 0.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 5.346 3.165 1.423 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 5.256 6.686 -1.030 1.00 0.00 H new ATOM 0 HH2 TRP A 57 5.133 4.219 -0.811 1.00 0.00 H new ATOM 953 N ILE A 58 2.844 8.004 3.464 1.00 0.00 N ATOM 954 CA ILE A 58 1.815 7.880 2.452 1.00 0.00 C ATOM 955 C ILE A 58 0.665 8.848 2.747 1.00 0.00 C ATOM 956 O ILE A 58 -0.105 9.173 1.847 1.00 0.00 O ATOM 957 CB ILE A 58 1.319 6.422 2.322 1.00 0.00 C ATOM 958 CG1 ILE A 58 2.426 5.629 1.571 1.00 0.00 C ATOM 959 CG2 ILE A 58 -0.033 6.362 1.560 1.00 0.00 C ATOM 960 CD1 ILE A 58 1.853 4.485 0.718 1.00 0.00 C ATOM 0 H ILE A 58 2.834 7.284 4.186 1.00 0.00 H new ATOM 0 HA ILE A 58 2.247 8.150 1.488 1.00 0.00 H new ATOM 0 HB ILE A 58 1.140 5.986 3.305 1.00 0.00 H new ATOM 0 HG12 ILE A 58 2.986 6.310 0.931 1.00 0.00 H new ATOM 0 HG13 ILE A 58 3.131 5.220 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -0.361 5.325 1.482 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -0.782 6.939 2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 58 0.094 6.779 0.561 1.00 0.00 H new ATOM 0 HD11 ILE A 58 2.667 3.963 0.215 1.00 0.00 H new ATOM 0 HD12 ILE A 58 1.316 3.786 1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 58 1.169 4.893 -0.026 1.00 0.00 H new ATOM 972 N GLN A 59 0.549 9.320 3.993 1.00 0.00 N ATOM 973 CA GLN A 59 -0.519 10.256 4.298 1.00 0.00 C ATOM 974 C GLN A 59 -0.259 11.580 3.582 1.00 0.00 C ATOM 975 O GLN A 59 -1.191 12.292 3.209 1.00 0.00 O ATOM 976 CB GLN A 59 -0.670 10.488 5.808 1.00 0.00 C ATOM 977 CG GLN A 59 0.632 11.046 6.395 1.00 0.00 C ATOM 978 CD GLN A 59 0.325 12.246 7.289 1.00 0.00 C ATOM 979 OE1 GLN A 59 0.292 13.384 6.820 1.00 0.00 O ATOM 980 NE2 GLN A 59 0.095 12.056 8.559 1.00 0.00 N ATOM 0 H GLN A 59 1.159 9.077 4.774 1.00 0.00 H new ATOM 0 HA GLN A 59 -1.455 9.823 3.945 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -1.488 11.183 5.996 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -0.927 9.551 6.303 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.142 10.274 6.970 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.306 11.343 5.591 1.00 0.00 H new ATOM 0 HE21 GLN A 59 0.122 11.113 8.947 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.112 12.850 9.164 1.00 0.00 H new ATOM 989 N GLU A 60 1.022 11.888 3.362 1.00 0.00 N ATOM 990 CA GLU A 60 1.386 13.111 2.655 1.00 0.00 C ATOM 991 C GLU A 60 1.228 12.883 1.156 1.00 0.00 C ATOM 992 O GLU A 60 0.797 13.766 0.416 1.00 0.00 O ATOM 993 CB GLU A 60 2.836 13.499 2.959 1.00 0.00 C ATOM 994 CG GLU A 60 2.960 15.024 2.996 1.00 0.00 C ATOM 995 CD GLU A 60 4.412 15.410 3.253 1.00 0.00 C ATOM 996 OE1 GLU A 60 5.203 15.317 2.328 1.00 0.00 O ATOM 997 OE2 GLU A 60 4.714 15.793 4.372 1.00 0.00 O ATOM 0 H GLU A 60 1.811 11.315 3.660 1.00 0.00 H new ATOM 0 HA GLU A 60 0.733 13.919 2.985 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.144 13.075 3.915 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.501 13.088 2.199 1.00 0.00 H new ATOM 0 HG2 GLU A 60 2.621 15.450 2.052 1.00 0.00 H new ATOM 0 HG3 GLU A 60 2.320 15.433 3.778 1.00 0.00 H new ATOM 1004 N TYR A 61 1.573 11.669 0.728 1.00 0.00 N ATOM 1005 CA TYR A 61 1.461 11.292 -0.679 1.00 0.00 C ATOM 1006 C TYR A 61 -0.015 11.268 -1.080 1.00 0.00 C ATOM 1007 O TYR A 61 -0.421 11.901 -2.055 1.00 0.00 O ATOM 1008 CB TYR A 61 2.124 9.904 -0.891 1.00 0.00 C ATOM 1009 CG TYR A 61 1.560 9.172 -2.095 1.00 0.00 C ATOM 1010 CD1 TYR A 61 1.482 9.806 -3.340 1.00 0.00 C ATOM 1011 CD2 TYR A 61 1.109 7.857 -1.950 1.00 0.00 C ATOM 1012 CE1 TYR A 61 0.950 9.122 -4.441 1.00 0.00 C ATOM 1013 CE2 TYR A 61 0.578 7.172 -3.047 1.00 0.00 C ATOM 1014 CZ TYR A 61 0.498 7.805 -4.294 1.00 0.00 C ATOM 1015 OH TYR A 61 -0.027 7.128 -5.377 1.00 0.00 O ATOM 0 H TYR A 61 1.932 10.932 1.335 1.00 0.00 H new ATOM 0 HA TYR A 61 1.975 12.018 -1.308 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.199 10.033 -1.018 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.980 9.295 0.002 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.832 10.822 -3.452 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.171 7.369 -0.989 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.889 9.610 -5.402 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.230 6.156 -2.933 1.00 0.00 H new ATOM 0 HH TYR A 61 -0.291 6.225 -5.102 1.00 0.00 H new ATOM 1025 N LEU A 62 -0.806 10.528 -0.313 1.00 0.00 N ATOM 1026 CA LEU A 62 -2.232 10.420 -0.587 1.00 0.00 C ATOM 1027 C LEU A 62 -2.892 11.795 -0.506 1.00 0.00 C ATOM 1028 O LEU A 62 -3.899 12.057 -1.165 1.00 0.00 O ATOM 1029 CB LEU A 62 -2.887 9.477 0.428 1.00 0.00 C ATOM 1030 CG LEU A 62 -3.887 8.562 -0.282 1.00 0.00 C ATOM 1031 CD1 LEU A 62 -3.979 7.230 0.463 1.00 0.00 C ATOM 1032 CD2 LEU A 62 -5.264 9.230 -0.303 1.00 0.00 C ATOM 0 H LEU A 62 -0.487 9.998 0.498 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.365 10.020 -1.592 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.124 8.879 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -3.394 10.055 1.200 1.00 0.00 H new ATOM 0 HG LEU A 62 -3.553 8.384 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.691 6.579 -0.043 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.999 6.753 0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.312 7.407 1.486 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.977 8.579 -0.809 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -5.597 9.408 0.719 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -5.200 10.179 -0.835 1.00 0.00 H new ATOM 1044 N GLU A 63 -2.308 12.670 0.309 1.00 0.00 N ATOM 1045 CA GLU A 63 -2.840 14.019 0.470 1.00 0.00 C ATOM 1046 C GLU A 63 -2.718 14.798 -0.837 1.00 0.00 C ATOM 1047 O GLU A 63 -3.654 15.478 -1.259 1.00 0.00 O ATOM 1048 CB GLU A 63 -2.083 14.766 1.570 1.00 0.00 C ATOM 1049 CG GLU A 63 -2.771 14.528 2.915 1.00 0.00 C ATOM 1050 CD GLU A 63 -3.924 15.511 3.078 1.00 0.00 C ATOM 1051 OE1 GLU A 63 -4.660 15.693 2.123 1.00 0.00 O ATOM 1052 OE2 GLU A 63 -4.053 16.069 4.155 1.00 0.00 O ATOM 0 H GLU A 63 -1.475 12.471 0.863 1.00 0.00 H new ATOM 0 HA GLU A 63 -3.891 13.936 0.747 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.049 14.423 1.612 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -2.056 15.833 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -3.142 13.504 2.970 1.00 0.00 H new ATOM 0 HG3 GLU A 63 -2.056 14.652 3.728 1.00 0.00 H new ATOM 1059 N LYS A 64 -1.553 14.692 -1.475 1.00 0.00 N ATOM 1060 CA LYS A 64 -1.322 15.394 -2.736 1.00 0.00 C ATOM 1061 C LYS A 64 -1.844 14.574 -3.915 1.00 0.00 C ATOM 1062 O LYS A 64 -2.239 15.125 -4.943 1.00 0.00 O ATOM 1063 CB LYS A 64 0.171 15.671 -2.938 1.00 0.00 C ATOM 1064 CG LYS A 64 0.963 14.367 -2.816 1.00 0.00 C ATOM 1065 CD LYS A 64 2.326 14.533 -3.492 1.00 0.00 C ATOM 1066 CE LYS A 64 3.179 15.516 -2.688 1.00 0.00 C ATOM 1067 NZ LYS A 64 4.353 15.936 -3.505 1.00 0.00 N ATOM 0 H LYS A 64 -0.765 14.135 -1.145 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.860 16.341 -2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.338 16.118 -3.918 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.520 16.390 -2.197 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.095 14.106 -1.766 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.412 13.549 -3.281 1.00 0.00 H new ATOM 0 HD2 LYS A 64 2.830 13.569 -3.560 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.196 14.897 -4.511 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.585 16.387 -2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 64 3.515 15.050 -1.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.934 16.604 -2.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.923 15.101 -3.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.022 16.396 -4.377 1.00 0.00 H new ATOM 1081 N ALA A 65 -1.843 13.252 -3.758 1.00 0.00 N ATOM 1082 CA ALA A 65 -2.318 12.370 -4.819 1.00 0.00 C ATOM 1083 C ALA A 65 -3.807 12.590 -5.069 1.00 0.00 C ATOM 1084 O ALA A 65 -4.287 12.461 -6.195 1.00 0.00 O ATOM 1085 CB ALA A 65 -2.089 10.905 -4.440 1.00 0.00 C ATOM 0 H ALA A 65 -1.522 12.773 -2.916 1.00 0.00 H new ATOM 0 HA ALA A 65 -1.759 12.603 -5.725 1.00 0.00 H new ATOM 0 HB1 ALA A 65 -2.449 10.261 -5.242 1.00 0.00 H new ATOM 0 HB2 ALA A 65 -1.024 10.731 -4.285 1.00 0.00 H new ATOM 0 HB3 ALA A 65 -2.631 10.678 -3.522 1.00 0.00 H new