USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.062 K(o=-0.062,f=-0.59) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0.0794 X(o=0.079,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.15 K(o=-1.2,f=-0.18) USER MOD Single : A 29 CYS SG : rot -108:sc= 0.343 USER MOD Single : A 31 TYR OH : rot -100:sc= -0.523 USER MOD Single : A 32 GLN : amide:sc= 0.604 K(o=0.6,f=-5.5!) USER MOD Single : A 33 GLN : amide:sc= -0.164 X(o=-0.16,f=-0.21) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 105 N ARG A 6 13.363 -5.018 6.266 1.00 0.00 N ATOM 106 CA ARG A 6 12.271 -5.746 5.641 1.00 0.00 C ATOM 107 C ARG A 6 11.055 -5.759 6.560 1.00 0.00 C ATOM 108 O ARG A 6 9.914 -5.813 6.100 1.00 0.00 O ATOM 109 CB ARG A 6 12.739 -7.170 5.334 1.00 0.00 C ATOM 110 CG ARG A 6 11.722 -8.028 4.602 1.00 0.00 C ATOM 111 CD ARG A 6 12.284 -9.411 4.339 1.00 0.00 C ATOM 112 NE ARG A 6 11.320 -10.295 3.692 1.00 0.00 N ATOM 113 CZ ARG A 6 11.427 -11.621 3.676 1.00 0.00 C ATOM 114 NH1 ARG A 6 12.445 -12.215 4.290 1.00 0.00 N ATOM 115 NH2 ARG A 6 10.509 -12.354 3.059 1.00 0.00 N ATOM 0 HA ARG A 6 11.981 -5.256 4.711 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.648 -7.118 4.735 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.002 -7.661 6.271 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.810 -8.106 5.194 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.450 -7.554 3.659 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.171 -9.325 3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.603 -9.855 5.282 1.00 0.00 H new ATOM 0 HE ARG A 6 10.518 -9.872 3.225 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.146 -11.654 4.775 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.525 -13.232 4.277 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.721 -11.901 2.597 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.592 -13.371 3.047 1.00 0.00 H new ATOM 129 N ASP A 7 11.324 -5.697 7.860 1.00 0.00 N ATOM 130 CA ASP A 7 10.278 -5.671 8.884 1.00 0.00 C ATOM 131 C ASP A 7 9.252 -4.584 8.591 1.00 0.00 C ATOM 132 O ASP A 7 8.065 -4.860 8.390 1.00 0.00 O ATOM 133 CB ASP A 7 10.894 -5.415 10.267 1.00 0.00 C ATOM 134 CG ASP A 7 11.883 -6.482 10.688 1.00 0.00 C ATOM 135 OD1 ASP A 7 12.956 -6.593 10.054 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.602 -7.207 11.665 1.00 0.00 O ATOM 0 H ASP A 7 12.271 -5.663 8.236 1.00 0.00 H new ATOM 0 HA ASP A 7 9.781 -6.641 8.874 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.395 -4.447 10.261 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.096 -5.356 11.007 1.00 0.00 H new ATOM 141 N ARG A 8 9.727 -3.343 8.544 1.00 0.00 N ATOM 142 CA ARG A 8 8.859 -2.188 8.345 1.00 0.00 C ATOM 143 C ARG A 8 8.283 -2.156 6.933 1.00 0.00 C ATOM 144 O ARG A 8 7.200 -1.623 6.717 1.00 0.00 O ATOM 145 CB ARG A 8 9.619 -0.890 8.626 1.00 0.00 C ATOM 146 CG ARG A 8 10.840 -0.694 7.744 1.00 0.00 C ATOM 147 CD ARG A 8 11.502 0.646 8.004 1.00 0.00 C ATOM 148 NE ARG A 8 11.906 0.802 9.400 1.00 0.00 N ATOM 149 CZ ARG A 8 13.052 1.363 9.780 1.00 0.00 C ATOM 150 NH1 ARG A 8 13.914 1.797 8.868 1.00 0.00 N ATOM 151 NH2 ARG A 8 13.336 1.493 11.069 1.00 0.00 N ATOM 0 H ARG A 8 10.715 -3.111 8.642 1.00 0.00 H new ATOM 0 HA ARG A 8 8.030 -2.278 9.048 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.943 -0.046 8.488 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.931 -0.881 9.670 1.00 0.00 H new ATOM 0 HG2 ARG A 8 11.555 -1.496 7.927 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.548 -0.760 6.696 1.00 0.00 H new ATOM 0 HD2 ARG A 8 12.376 0.748 7.361 1.00 0.00 H new ATOM 0 HD3 ARG A 8 10.814 1.447 7.735 1.00 0.00 H new ATOM 0 HE ARG A 8 11.274 0.462 10.124 1.00 0.00 H new ATOM 0 HH11 ARG A 8 13.698 1.701 7.876 1.00 0.00 H new ATOM 0 HH12 ARG A 8 14.792 2.227 9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.676 1.163 11.773 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.215 1.923 11.357 1.00 0.00 H new ATOM 165 N LEU A 9 8.996 -2.733 5.976 1.00 0.00 N ATOM 166 CA LEU A 9 8.542 -2.721 4.593 1.00 0.00 C ATOM 167 C LEU A 9 7.395 -3.701 4.374 1.00 0.00 C ATOM 168 O LEU A 9 6.456 -3.400 3.647 1.00 0.00 O ATOM 169 CB LEU A 9 9.698 -3.008 3.639 1.00 0.00 C ATOM 170 CG LEU A 9 10.543 -1.783 3.280 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.764 -2.190 2.470 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.705 -0.777 2.508 1.00 0.00 C ATOM 0 H LEU A 9 9.884 -3.211 6.130 1.00 0.00 H new ATOM 0 HA LEU A 9 8.164 -1.722 4.377 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.345 -3.761 4.089 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.297 -3.439 2.722 1.00 0.00 H new ATOM 0 HG LEU A 9 10.887 -1.318 4.204 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.350 -1.304 2.226 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.374 -2.880 3.053 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.444 -2.678 1.550 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.316 0.090 2.258 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.337 -1.238 1.591 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.860 -0.461 3.120 1.00 0.00 H new ATOM 184 N GLU A 10 7.455 -4.864 5.013 1.00 0.00 N ATOM 185 CA GLU A 10 6.335 -5.800 4.961 1.00 0.00 C ATOM 186 C GLU A 10 5.139 -5.204 5.699 1.00 0.00 C ATOM 187 O GLU A 10 3.980 -5.456 5.363 1.00 0.00 O ATOM 188 CB GLU A 10 6.715 -7.144 5.576 1.00 0.00 C ATOM 189 CG GLU A 10 5.599 -8.174 5.510 1.00 0.00 C ATOM 190 CD GLU A 10 5.970 -9.471 6.185 1.00 0.00 C ATOM 191 OE1 GLU A 10 5.989 -9.507 7.432 1.00 0.00 O ATOM 192 OE2 GLU A 10 6.267 -10.454 5.474 1.00 0.00 O ATOM 0 H GLU A 10 8.253 -5.179 5.565 1.00 0.00 H new ATOM 0 HA GLU A 10 6.072 -5.971 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.592 -7.536 5.061 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.998 -6.992 6.618 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.704 -7.766 5.980 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.350 -8.369 4.467 1.00 0.00 H new ATOM 199 N ARG A 11 5.442 -4.385 6.694 1.00 0.00 N ATOM 200 CA ARG A 11 4.421 -3.693 7.459 1.00 0.00 C ATOM 201 C ARG A 11 3.794 -2.618 6.582 1.00 0.00 C ATOM 202 O ARG A 11 2.583 -2.408 6.597 1.00 0.00 O ATOM 203 CB ARG A 11 5.044 -3.071 8.708 1.00 0.00 C ATOM 204 CG ARG A 11 4.049 -2.748 9.809 1.00 0.00 C ATOM 205 CD ARG A 11 3.350 -4.001 10.305 1.00 0.00 C ATOM 206 NE ARG A 11 2.854 -3.841 11.670 1.00 0.00 N ATOM 207 CZ ARG A 11 2.179 -4.779 12.328 1.00 0.00 C ATOM 208 NH1 ARG A 11 1.795 -5.887 11.704 1.00 0.00 N ATOM 209 NH2 ARG A 11 1.864 -4.588 13.604 1.00 0.00 N ATOM 0 H ARG A 11 6.397 -4.183 6.991 1.00 0.00 H new ATOM 0 HA ARG A 11 3.649 -4.395 7.774 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.796 -3.754 9.103 1.00 0.00 H new ATOM 0 HB3 ARG A 11 5.563 -2.156 8.423 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.565 -2.264 10.638 1.00 0.00 H new ATOM 0 HG3 ARG A 11 3.309 -2.039 9.437 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.519 -4.240 9.642 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.041 -4.843 10.266 1.00 0.00 H new ATOM 0 HE ARG A 11 3.036 -2.958 12.146 1.00 0.00 H new ATOM 0 HH11 ARG A 11 2.018 -6.020 10.718 1.00 0.00 H new ATOM 0 HH12 ARG A 11 1.277 -6.605 12.211 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.140 -3.726 14.074 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.346 -5.304 14.114 1.00 0.00 H new ATOM 223 N ALA A 12 4.643 -1.959 5.801 1.00 0.00 N ATOM 224 CA ALA A 12 4.202 -0.994 4.808 1.00 0.00 C ATOM 225 C ALA A 12 3.368 -1.682 3.738 1.00 0.00 C ATOM 226 O ALA A 12 2.466 -1.081 3.170 1.00 0.00 O ATOM 227 CB ALA A 12 5.394 -0.292 4.174 1.00 0.00 C ATOM 0 H ALA A 12 5.655 -2.081 5.841 1.00 0.00 H new ATOM 0 HA ALA A 12 3.587 -0.245 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.042 0.426 3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.961 0.230 4.945 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.034 -1.029 3.689 1.00 0.00 H new ATOM 233 N GLN A 13 3.669 -2.948 3.478 1.00 0.00 N ATOM 234 CA GLN A 13 2.902 -3.723 2.511 1.00 0.00 C ATOM 235 C GLN A 13 1.462 -3.877 2.991 1.00 0.00 C ATOM 236 O GLN A 13 0.514 -3.589 2.259 1.00 0.00 O ATOM 237 CB GLN A 13 3.546 -5.096 2.288 1.00 0.00 C ATOM 238 CG GLN A 13 2.779 -5.976 1.314 1.00 0.00 C ATOM 239 CD GLN A 13 3.433 -7.325 1.110 1.00 0.00 C ATOM 240 OE1 GLN A 13 4.260 -7.500 0.214 1.00 0.00 O ATOM 241 NE2 GLN A 13 3.069 -8.289 1.943 1.00 0.00 N ATOM 0 H GLN A 13 4.434 -3.458 3.920 1.00 0.00 H new ATOM 0 HA GLN A 13 2.899 -3.192 1.559 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.561 -4.956 1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.625 -5.611 3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.764 -6.121 1.683 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.700 -5.466 0.354 1.00 0.00 H new ATOM 0 HE21 GLN A 13 2.380 -8.101 2.671 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.478 -9.220 1.856 1.00 0.00 H new ATOM 250 N SER A 14 1.307 -4.311 4.237 1.00 0.00 N ATOM 251 CA SER A 14 -0.013 -4.452 4.833 1.00 0.00 C ATOM 252 C SER A 14 -0.680 -3.085 4.983 1.00 0.00 C ATOM 253 O SER A 14 -1.888 -2.942 4.782 1.00 0.00 O ATOM 254 CB SER A 14 0.102 -5.135 6.198 1.00 0.00 C ATOM 255 OG SER A 14 0.886 -6.320 6.117 1.00 0.00 O ATOM 0 H SER A 14 2.079 -4.570 4.852 1.00 0.00 H new ATOM 0 HA SER A 14 -0.629 -5.067 4.178 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.551 -4.447 6.915 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.893 -5.379 6.570 1.00 0.00 H new ATOM 0 HG SER A 14 0.944 -6.735 7.003 1.00 0.00 H new ATOM 261 N GLN A 15 0.124 -2.081 5.328 1.00 0.00 N ATOM 262 CA GLN A 15 -0.367 -0.718 5.490 1.00 0.00 C ATOM 263 C GLN A 15 -0.862 -0.160 4.161 1.00 0.00 C ATOM 264 O GLN A 15 -1.910 0.471 4.103 1.00 0.00 O ATOM 265 CB GLN A 15 0.733 0.186 6.052 1.00 0.00 C ATOM 266 CG GLN A 15 0.279 1.615 6.311 1.00 0.00 C ATOM 267 CD GLN A 15 -0.821 1.702 7.350 1.00 0.00 C ATOM 268 OE1 GLN A 15 -0.891 0.888 8.274 1.00 0.00 O ATOM 269 NE2 GLN A 15 -1.687 2.693 7.210 1.00 0.00 N ATOM 0 H GLN A 15 1.123 -2.189 5.501 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.200 -0.743 6.192 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.102 -0.243 6.984 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.570 0.201 5.354 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.132 2.208 6.641 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.073 2.054 5.378 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.594 3.345 6.431 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.447 2.804 7.881 1.00 0.00 H new ATOM 278 N GLY A 16 -0.100 -0.404 3.102 1.00 0.00 N ATOM 279 CA GLY A 16 -0.460 0.083 1.784 1.00 0.00 C ATOM 280 C GLY A 16 -1.729 -0.550 1.269 1.00 0.00 C ATOM 281 O GLY A 16 -2.551 0.113 0.636 1.00 0.00 O ATOM 0 H GLY A 16 0.770 -0.936 3.134 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.585 1.165 1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.354 -0.121 1.088 1.00 0.00 H new ATOM 285 N TYR A 17 -1.902 -1.832 1.558 1.00 0.00 N ATOM 286 CA TYR A 17 -3.111 -2.538 1.170 1.00 0.00 C ATOM 287 C TYR A 17 -4.307 -1.936 1.905 1.00 0.00 C ATOM 288 O TYR A 17 -5.370 -1.731 1.328 1.00 0.00 O ATOM 289 CB TYR A 17 -2.974 -4.032 1.476 1.00 0.00 C ATOM 290 CG TYR A 17 -3.925 -4.899 0.685 1.00 0.00 C ATOM 291 CD1 TYR A 17 -3.666 -5.206 -0.647 1.00 0.00 C ATOM 292 CD2 TYR A 17 -5.076 -5.412 1.265 1.00 0.00 C ATOM 293 CE1 TYR A 17 -4.530 -6.000 -1.376 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.941 -6.209 0.543 1.00 0.00 C ATOM 295 CZ TYR A 17 -5.665 -6.501 -0.775 1.00 0.00 C ATOM 296 OH TYR A 17 -6.529 -7.294 -1.494 1.00 0.00 O ATOM 0 H TYR A 17 -1.221 -2.402 2.059 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.268 -2.430 0.097 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -1.951 -4.345 1.268 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.147 -4.194 2.540 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -2.775 -4.817 -1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -5.299 -5.184 2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -4.318 -6.227 -2.410 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -6.832 -6.603 1.010 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.278 -7.564 -0.922 1.00 0.00 H new ATOM 306 N LYS A 18 -4.105 -1.620 3.177 1.00 0.00 N ATOM 307 CA LYS A 18 -5.120 -0.949 3.984 1.00 0.00 C ATOM 308 C LYS A 18 -5.317 0.487 3.505 1.00 0.00 C ATOM 309 O LYS A 18 -6.413 1.037 3.585 1.00 0.00 O ATOM 310 CB LYS A 18 -4.693 -0.960 5.454 1.00 0.00 C ATOM 311 CG LYS A 18 -5.690 -0.335 6.413 1.00 0.00 C ATOM 312 CD LYS A 18 -5.142 -0.343 7.830 1.00 0.00 C ATOM 313 CE LYS A 18 -6.158 0.155 8.844 1.00 0.00 C ATOM 314 NZ LYS A 18 -5.605 0.123 10.223 1.00 0.00 N ATOM 0 H LYS A 18 -3.239 -1.819 3.678 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.066 -1.480 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.516 -1.992 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.743 -0.433 5.545 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.906 0.688 6.106 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.631 -0.884 6.378 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.836 -1.355 8.093 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.250 0.282 7.876 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.456 1.173 8.593 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.056 -0.461 8.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.322 0.469 10.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.343 -0.853 10.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.763 0.731 10.273 1.00 0.00 H new ATOM 328 N ALA A 19 -4.253 1.074 2.980 1.00 0.00 N ATOM 329 CA ALA A 19 -4.272 2.457 2.523 1.00 0.00 C ATOM 330 C ALA A 19 -4.993 2.567 1.190 1.00 0.00 C ATOM 331 O ALA A 19 -5.495 3.622 0.825 1.00 0.00 O ATOM 332 CB ALA A 19 -2.855 3.002 2.414 1.00 0.00 C ATOM 0 H ALA A 19 -3.354 0.608 2.858 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.813 3.056 3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.888 4.036 2.071 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.372 2.959 3.390 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.288 2.402 1.702 1.00 0.00 H new ATOM 338 N GLY A 20 -5.051 1.465 0.470 1.00 0.00 N ATOM 339 CA GLY A 20 -5.810 1.434 -0.760 1.00 0.00 C ATOM 340 C GLY A 20 -7.297 1.507 -0.500 1.00 0.00 C ATOM 341 O GLY A 20 -8.076 1.896 -1.371 1.00 0.00 O ATOM 0 H GLY A 20 -4.587 0.590 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.510 2.268 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.580 0.519 -1.307 1.00 0.00 H new ATOM 345 N LEU A 21 -7.687 1.119 0.704 1.00 0.00 N ATOM 346 CA LEU A 21 -9.080 1.178 1.117 1.00 0.00 C ATOM 347 C LEU A 21 -9.310 2.433 1.946 1.00 0.00 C ATOM 348 O LEU A 21 -10.255 3.184 1.720 1.00 0.00 O ATOM 349 CB LEU A 21 -9.454 -0.044 1.972 1.00 0.00 C ATOM 350 CG LEU A 21 -8.494 -1.236 1.908 1.00 0.00 C ATOM 351 CD1 LEU A 21 -8.885 -2.286 2.932 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.475 -1.849 0.521 1.00 0.00 C ATOM 0 H LEU A 21 -7.053 0.757 1.417 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.699 1.190 0.220 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.533 0.276 3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.444 -0.385 1.667 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.493 -0.871 2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.193 -3.126 2.874 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -8.846 -1.852 3.931 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -9.897 -2.635 2.727 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -7.785 -2.693 0.506 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.476 -2.194 0.262 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.150 -1.101 -0.203 1.00 0.00 H new ATOM 364 N ASN A 22 -8.413 2.646 2.897 1.00 0.00 N ATOM 365 CA ASN A 22 -8.565 3.680 3.902 1.00 0.00 C ATOM 366 C ASN A 22 -7.756 4.927 3.592 1.00 0.00 C ATOM 367 O ASN A 22 -8.214 6.043 3.834 1.00 0.00 O ATOM 368 CB ASN A 22 -8.120 3.138 5.253 1.00 0.00 C ATOM 369 CG ASN A 22 -9.105 2.149 5.844 1.00 0.00 C ATOM 370 OD1 ASN A 22 -10.044 2.527 6.543 1.00 0.00 O ATOM 371 ND2 ASN A 22 -8.895 0.871 5.570 1.00 0.00 N ATOM 0 H ASN A 22 -7.555 2.102 2.991 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.618 3.961 3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.149 2.655 5.143 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.986 3.969 5.946 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.524 0.160 5.943 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -8.105 0.598 4.986 1.00 0.00 H new ATOM 378 N GLY A 23 -6.562 4.744 3.052 1.00 0.00 N ATOM 379 CA GLY A 23 -5.655 5.867 2.892 1.00 0.00 C ATOM 380 C GLY A 23 -6.034 6.728 1.715 1.00 0.00 C ATOM 381 O GLY A 23 -5.678 7.905 1.655 1.00 0.00 O ATOM 0 H GLY A 23 -6.204 3.847 2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.659 6.470 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.638 5.497 2.760 1.00 0.00 H new ATOM 385 N ARG A 24 -6.774 6.118 0.793 1.00 0.00 N ATOM 386 CA ARG A 24 -7.254 6.775 -0.427 1.00 0.00 C ATOM 387 C ARG A 24 -6.115 7.157 -1.381 1.00 0.00 C ATOM 388 O ARG A 24 -6.059 6.669 -2.510 1.00 0.00 O ATOM 389 CB ARG A 24 -8.104 7.997 -0.067 1.00 0.00 C ATOM 390 CG ARG A 24 -8.533 8.837 -1.260 1.00 0.00 C ATOM 391 CD ARG A 24 -9.549 9.895 -0.863 1.00 0.00 C ATOM 392 NE ARG A 24 -9.172 10.596 0.364 1.00 0.00 N ATOM 393 CZ ARG A 24 -9.163 11.922 0.493 1.00 0.00 C ATOM 394 NH1 ARG A 24 -9.432 12.695 -0.552 1.00 0.00 N ATOM 395 NH2 ARG A 24 -8.879 12.472 1.665 1.00 0.00 N ATOM 0 H ARG A 24 -7.062 5.143 0.870 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.873 6.055 -0.962 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.994 7.661 0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -7.540 8.627 0.621 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.659 9.318 -1.700 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.961 8.190 -2.026 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.654 10.617 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.523 9.426 -0.726 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.899 10.035 1.171 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -9.646 12.274 -1.456 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.425 13.710 -0.451 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -8.667 11.880 2.468 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.872 13.487 1.764 1.00 0.00 H new ATOM 409 N SER A 25 -5.216 8.009 -0.923 1.00 0.00 N ATOM 410 CA SER A 25 -4.149 8.541 -1.761 1.00 0.00 C ATOM 411 C SER A 25 -2.800 7.899 -1.436 1.00 0.00 C ATOM 412 O SER A 25 -2.667 7.162 -0.457 1.00 0.00 O ATOM 413 CB SER A 25 -4.046 10.051 -1.553 1.00 0.00 C ATOM 414 OG SER A 25 -5.307 10.686 -1.713 1.00 0.00 O ATOM 0 H SER A 25 -5.202 8.353 0.037 1.00 0.00 H new ATOM 0 HA SER A 25 -4.393 8.313 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.658 10.256 -0.555 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.334 10.470 -2.264 1.00 0.00 H new ATOM 0 HG SER A 25 -5.208 11.651 -1.572 1.00 0.00 H new ATOM 420 N GLN A 26 -1.794 8.211 -2.254 1.00 0.00 N ATOM 421 CA GLN A 26 -0.428 7.757 -2.008 1.00 0.00 C ATOM 422 C GLN A 26 0.226 8.670 -0.983 1.00 0.00 C ATOM 423 O GLN A 26 1.271 8.357 -0.413 1.00 0.00 O ATOM 424 CB GLN A 26 0.389 7.785 -3.295 1.00 0.00 C ATOM 425 CG GLN A 26 -0.336 7.212 -4.493 1.00 0.00 C ATOM 426 CD GLN A 26 0.523 7.218 -5.743 1.00 0.00 C ATOM 427 OE1 GLN A 26 0.366 6.374 -6.622 1.00 0.00 O ATOM 428 NE2 GLN A 26 1.440 8.173 -5.831 1.00 0.00 N ATOM 0 H GLN A 26 -1.902 8.778 -3.095 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.462 6.733 -1.635 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.672 8.815 -3.512 1.00 0.00 H new ATOM 0 HB3 GLN A 26 1.312 7.227 -3.140 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.646 6.190 -4.273 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.243 7.788 -4.676 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.539 8.856 -5.080 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.046 8.225 -6.650 1.00 0.00 H new ATOM 437 N GLU A 27 -0.425 9.807 -0.766 1.00 0.00 N ATOM 438 CA GLU A 27 -0.011 10.801 0.218 1.00 0.00 C ATOM 439 C GLU A 27 0.052 10.193 1.624 1.00 0.00 C ATOM 440 O GLU A 27 0.584 10.791 2.559 1.00 0.00 O ATOM 441 CB GLU A 27 -1.022 11.952 0.180 1.00 0.00 C ATOM 442 CG GLU A 27 -0.646 13.168 1.006 1.00 0.00 C ATOM 443 CD GLU A 27 -1.742 14.213 1.000 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.885 14.929 -0.013 1.00 0.00 O ATOM 445 OE2 GLU A 27 -2.483 14.312 1.996 1.00 0.00 O ATOM 0 H GLU A 27 -1.268 10.068 -1.277 1.00 0.00 H new ATOM 0 HA GLU A 27 0.988 11.163 -0.023 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.156 12.263 -0.856 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.986 11.580 0.528 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.442 12.861 2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.273 13.603 0.614 1.00 0.00 H new ATOM 452 N ALA A 28 -0.479 8.986 1.753 1.00 0.00 N ATOM 453 CA ALA A 28 -0.557 8.297 3.024 1.00 0.00 C ATOM 454 C ALA A 28 0.664 7.403 3.259 1.00 0.00 C ATOM 455 O ALA A 28 0.599 6.458 4.043 1.00 0.00 O ATOM 456 CB ALA A 28 -1.832 7.471 3.059 1.00 0.00 C ATOM 0 H ALA A 28 -0.869 8.458 0.972 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.571 9.039 3.823 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.900 6.948 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.694 8.128 2.943 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.817 6.744 2.247 1.00 0.00 H new ATOM 462 N CYS A 29 1.777 7.696 2.585 1.00 0.00 N ATOM 463 CA CYS A 29 2.995 6.899 2.752 1.00 0.00 C ATOM 464 C CYS A 29 4.070 7.681 3.518 1.00 0.00 C ATOM 465 O CYS A 29 4.871 8.405 2.924 1.00 0.00 O ATOM 466 CB CYS A 29 3.550 6.451 1.394 1.00 0.00 C ATOM 467 SG CYS A 29 5.017 5.393 1.515 1.00 0.00 S ATOM 0 H CYS A 29 1.862 8.470 1.926 1.00 0.00 H new ATOM 0 HA CYS A 29 2.727 6.016 3.332 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.771 5.915 0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.798 7.334 0.804 1.00 0.00 H new ATOM 0 HG CYS A 29 6.066 6.060 1.134 1.00 0.00 H new ATOM 473 N PRO A 30 4.086 7.559 4.852 1.00 0.00 N ATOM 474 CA PRO A 30 5.060 8.244 5.710 1.00 0.00 C ATOM 475 C PRO A 30 6.330 7.425 5.985 1.00 0.00 C ATOM 476 O PRO A 30 7.087 7.732 6.910 1.00 0.00 O ATOM 477 CB PRO A 30 4.266 8.410 7.000 1.00 0.00 C ATOM 478 CG PRO A 30 3.428 7.174 7.072 1.00 0.00 C ATOM 479 CD PRO A 30 3.112 6.788 5.647 1.00 0.00 C ATOM 0 HA PRO A 30 5.429 9.163 5.255 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.924 8.497 7.865 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.650 9.309 6.976 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.962 6.372 7.582 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.514 7.357 7.636 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.225 5.716 5.488 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.086 7.043 5.381 1.00 0.00 H new ATOM 487 N TYR A 31 6.570 6.395 5.183 1.00 0.00 N ATOM 488 CA TYR A 31 7.664 5.463 5.456 1.00 0.00 C ATOM 489 C TYR A 31 8.891 5.747 4.593 1.00 0.00 C ATOM 490 O TYR A 31 9.932 6.174 5.092 1.00 0.00 O ATOM 491 CB TYR A 31 7.195 4.021 5.239 1.00 0.00 C ATOM 492 CG TYR A 31 5.984 3.655 6.062 1.00 0.00 C ATOM 493 CD1 TYR A 31 6.087 3.459 7.433 1.00 0.00 C ATOM 494 CD2 TYR A 31 4.736 3.508 5.471 1.00 0.00 C ATOM 495 CE1 TYR A 31 4.982 3.133 8.190 1.00 0.00 C ATOM 496 CE2 TYR A 31 3.627 3.179 6.222 1.00 0.00 C ATOM 497 CZ TYR A 31 3.756 2.994 7.580 1.00 0.00 C ATOM 498 OH TYR A 31 2.654 2.678 8.337 1.00 0.00 O ATOM 0 H TYR A 31 6.029 6.182 4.345 1.00 0.00 H new ATOM 0 HA TYR A 31 7.956 5.601 6.497 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.965 3.876 4.183 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.011 3.341 5.484 1.00 0.00 H new ATOM 0 HD1 TYR A 31 7.048 3.564 7.914 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.632 3.654 4.406 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.078 2.987 9.256 1.00 0.00 H new ATOM 0 HE2 TYR A 31 2.663 3.067 5.748 1.00 0.00 H new ATOM 0 HH TYR A 31 2.465 1.720 8.255 1.00 0.00 H new ATOM 508 N GLN A 32 8.761 5.508 3.299 1.00 0.00 N ATOM 509 CA GLN A 32 9.877 5.634 2.368 1.00 0.00 C ATOM 510 C GLN A 32 9.318 5.919 0.978 1.00 0.00 C ATOM 511 O GLN A 32 8.097 5.974 0.807 1.00 0.00 O ATOM 512 CB GLN A 32 10.716 4.336 2.395 1.00 0.00 C ATOM 513 CG GLN A 32 11.921 4.321 1.457 1.00 0.00 C ATOM 514 CD GLN A 32 12.879 5.470 1.702 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.729 6.545 1.127 1.00 0.00 O ATOM 516 NE2 GLN A 32 13.878 5.243 2.533 1.00 0.00 N ATOM 0 H GLN A 32 7.884 5.222 2.863 1.00 0.00 H new ATOM 0 HA GLN A 32 10.533 6.457 2.653 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.067 4.170 3.414 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.067 3.498 2.141 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.455 3.378 1.576 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.571 4.361 0.425 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.965 4.335 2.990 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.563 5.975 2.719 1.00 0.00 H new ATOM 525 N GLN A 33 10.177 6.142 0.000 1.00 0.00 N ATOM 526 CA GLN A 33 9.715 6.340 -1.358 1.00 0.00 C ATOM 527 C GLN A 33 9.884 5.084 -2.205 1.00 0.00 C ATOM 528 O GLN A 33 8.923 4.373 -2.451 1.00 0.00 O ATOM 529 CB GLN A 33 10.437 7.514 -2.005 1.00 0.00 C ATOM 530 CG GLN A 33 9.920 7.843 -3.393 1.00 0.00 C ATOM 531 CD GLN A 33 8.433 8.153 -3.401 1.00 0.00 C ATOM 532 OE1 GLN A 33 7.606 7.262 -3.589 1.00 0.00 O ATOM 533 NE2 GLN A 33 8.083 9.409 -3.181 1.00 0.00 N ATOM 0 H GLN A 33 11.189 6.190 0.120 1.00 0.00 H new ATOM 0 HA GLN A 33 8.649 6.564 -1.308 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.332 8.392 -1.368 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.502 7.289 -2.065 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.468 8.698 -3.788 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.116 7.003 -4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.799 10.119 -3.029 1.00 0.00 H new ATOM 0 HE22 GLN A 33 7.097 9.668 -3.163 1.00 0.00 H new ATOM 542 N VAL A 34 11.114 4.801 -2.620 1.00 0.00 N ATOM 543 CA VAL A 34 11.380 3.707 -3.554 1.00 0.00 C ATOM 544 C VAL A 34 11.019 2.356 -2.945 1.00 0.00 C ATOM 545 O VAL A 34 10.224 1.590 -3.502 1.00 0.00 O ATOM 546 CB VAL A 34 12.862 3.680 -3.980 1.00 0.00 C ATOM 547 CG1 VAL A 34 13.096 2.631 -5.056 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.309 5.055 -4.453 1.00 0.00 C ATOM 0 H VAL A 34 11.945 5.313 -2.325 1.00 0.00 H new ATOM 0 HA VAL A 34 10.756 3.886 -4.430 1.00 0.00 H new ATOM 0 HB VAL A 34 13.462 3.409 -3.112 1.00 0.00 H new ATOM 0 HG11 VAL A 34 14.148 2.630 -5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.823 1.648 -4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.484 2.862 -5.928 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.357 5.015 -4.749 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.703 5.361 -5.305 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.188 5.775 -3.644 1.00 0.00 H new ATOM 558 N ASP A 35 11.593 2.082 -1.786 1.00 0.00 N ATOM 559 CA ASP A 35 11.394 0.803 -1.112 1.00 0.00 C ATOM 560 C ASP A 35 9.928 0.642 -0.752 1.00 0.00 C ATOM 561 O ASP A 35 9.321 -0.418 -0.946 1.00 0.00 O ATOM 562 CB ASP A 35 12.245 0.731 0.159 1.00 0.00 C ATOM 563 CG ASP A 35 13.708 1.039 -0.088 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.051 2.234 -0.219 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.521 0.095 -0.130 1.00 0.00 O ATOM 0 H ASP A 35 12.204 2.729 -1.287 1.00 0.00 H new ATOM 0 HA ASP A 35 11.698 0.000 -1.784 1.00 0.00 H new ATOM 0 HB2 ASP A 35 11.851 1.433 0.893 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.158 -0.266 0.592 1.00 0.00 H new ATOM 570 N ALA A 36 9.361 1.728 -0.263 1.00 0.00 N ATOM 571 CA ALA A 36 7.977 1.751 0.153 1.00 0.00 C ATOM 572 C ALA A 36 7.050 1.673 -1.051 1.00 0.00 C ATOM 573 O ALA A 36 5.951 1.166 -0.949 1.00 0.00 O ATOM 574 CB ALA A 36 7.713 3.001 0.960 1.00 0.00 C ATOM 0 H ALA A 36 9.848 2.616 -0.144 1.00 0.00 H new ATOM 0 HA ALA A 36 7.778 0.880 0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 36 6.669 3.018 1.274 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.356 3.009 1.840 1.00 0.00 H new ATOM 0 HB3 ALA A 36 7.923 3.879 0.350 1.00 0.00 H new ATOM 580 N ARG A 37 7.495 2.169 -2.189 1.00 0.00 N ATOM 581 CA ARG A 37 6.728 2.043 -3.414 1.00 0.00 C ATOM 582 C ARG A 37 6.465 0.575 -3.720 1.00 0.00 C ATOM 583 O ARG A 37 5.320 0.173 -3.933 1.00 0.00 O ATOM 584 CB ARG A 37 7.472 2.715 -4.573 1.00 0.00 C ATOM 585 CG ARG A 37 6.883 2.438 -5.941 1.00 0.00 C ATOM 586 CD ARG A 37 7.545 3.299 -7.001 1.00 0.00 C ATOM 587 NE ARG A 37 7.206 2.864 -8.355 1.00 0.00 N ATOM 588 CZ ARG A 37 6.325 3.468 -9.147 1.00 0.00 C ATOM 589 NH1 ARG A 37 5.676 4.552 -8.734 1.00 0.00 N ATOM 590 NH2 ARG A 37 6.104 2.994 -10.366 1.00 0.00 N ATOM 0 H ARG A 37 8.382 2.662 -2.291 1.00 0.00 H new ATOM 0 HA ARG A 37 5.768 2.544 -3.285 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.481 3.792 -4.406 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.510 2.382 -4.564 1.00 0.00 H new ATOM 0 HG2 ARG A 37 7.012 1.385 -6.190 1.00 0.00 H new ATOM 0 HG3 ARG A 37 5.811 2.633 -5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.239 4.337 -6.867 1.00 0.00 H new ATOM 0 HD3 ARG A 37 8.627 3.266 -6.870 1.00 0.00 H new ATOM 0 HE ARG A 37 7.680 2.037 -8.719 1.00 0.00 H new ATOM 0 HH11 ARG A 37 5.852 4.928 -7.802 1.00 0.00 H new ATOM 0 HH12 ARG A 37 5.002 5.008 -9.349 1.00 0.00 H new ATOM 0 HH21 ARG A 37 6.609 2.170 -10.692 1.00 0.00 H new ATOM 0 HH22 ARG A 37 5.429 3.454 -10.977 1.00 0.00 H new ATOM 604 N SER A 38 7.520 -0.229 -3.667 1.00 0.00 N ATOM 605 CA SER A 38 7.426 -1.633 -4.026 1.00 0.00 C ATOM 606 C SER A 38 6.498 -2.367 -3.070 1.00 0.00 C ATOM 607 O SER A 38 5.686 -3.194 -3.485 1.00 0.00 O ATOM 608 CB SER A 38 8.818 -2.273 -4.016 1.00 0.00 C ATOM 609 OG SER A 38 8.784 -3.609 -4.501 1.00 0.00 O ATOM 0 H SER A 38 8.451 0.071 -3.378 1.00 0.00 H new ATOM 0 HA SER A 38 7.012 -1.709 -5.031 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.496 -1.680 -4.630 1.00 0.00 H new ATOM 0 HB3 SER A 38 9.216 -2.264 -3.001 1.00 0.00 H new ATOM 0 HG SER A 38 9.688 -3.987 -4.483 1.00 0.00 H new ATOM 615 N TYR A 39 6.607 -2.054 -1.786 1.00 0.00 N ATOM 616 CA TYR A 39 5.800 -2.734 -0.787 1.00 0.00 C ATOM 617 C TYR A 39 4.455 -2.042 -0.558 1.00 0.00 C ATOM 618 O TYR A 39 3.394 -2.624 -0.801 1.00 0.00 O ATOM 619 CB TYR A 39 6.575 -2.861 0.529 1.00 0.00 C ATOM 620 CG TYR A 39 7.648 -3.928 0.497 1.00 0.00 C ATOM 621 CD1 TYR A 39 8.915 -3.666 -0.013 1.00 0.00 C ATOM 622 CD2 TYR A 39 7.392 -5.205 0.979 1.00 0.00 C ATOM 623 CE1 TYR A 39 9.890 -4.645 -0.042 1.00 0.00 C ATOM 624 CE2 TYR A 39 8.359 -6.189 0.956 1.00 0.00 C ATOM 625 CZ TYR A 39 9.606 -5.903 0.444 1.00 0.00 C ATOM 626 OH TYR A 39 10.574 -6.881 0.419 1.00 0.00 O ATOM 0 H TYR A 39 7.238 -1.343 -1.417 1.00 0.00 H new ATOM 0 HA TYR A 39 5.583 -3.732 -1.169 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.035 -1.901 0.765 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.875 -3.085 1.334 1.00 0.00 H new ATOM 0 HD1 TYR A 39 9.141 -2.681 -0.393 1.00 0.00 H new ATOM 0 HD2 TYR A 39 6.416 -5.433 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.868 -4.426 -0.443 1.00 0.00 H new ATOM 0 HE2 TYR A 39 8.140 -7.176 1.336 1.00 0.00 H new ATOM 0 HH TYR A 39 10.213 -7.709 0.799 1.00 0.00 H new ATOM 636 N TRP A 40 4.513 -0.796 -0.125 1.00 0.00 N ATOM 637 CA TRP A 40 3.331 -0.033 0.253 1.00 0.00 C ATOM 638 C TRP A 40 2.486 0.333 -0.971 1.00 0.00 C ATOM 639 O TRP A 40 1.283 0.076 -0.998 1.00 0.00 O ATOM 640 CB TRP A 40 3.773 1.238 0.994 1.00 0.00 C ATOM 641 CG TRP A 40 2.657 2.049 1.587 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.195 1.984 2.870 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.881 3.061 0.931 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.175 2.885 3.050 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.965 3.557 1.875 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.865 3.595 -0.363 1.00 0.00 C ATOM 647 CZ2 TRP A 40 0.053 4.559 1.573 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.955 4.589 -0.665 1.00 0.00 C ATOM 649 CH2 TRP A 40 0.059 5.062 0.301 1.00 0.00 C ATOM 0 H TRP A 40 5.386 -0.279 -0.024 1.00 0.00 H new ATOM 0 HA TRP A 40 2.711 -0.648 0.906 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.459 0.955 1.792 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.331 1.868 0.302 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.576 1.321 3.632 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.658 3.030 3.917 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.553 3.235 -1.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.637 4.929 2.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.934 5.007 -1.660 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -0.642 5.840 0.037 1.00 0.00 H new ATOM 660 N LEU A 41 3.119 0.897 -1.996 1.00 0.00 N ATOM 661 CA LEU A 41 2.379 1.469 -3.117 1.00 0.00 C ATOM 662 C LEU A 41 1.860 0.355 -4.024 1.00 0.00 C ATOM 663 O LEU A 41 0.776 0.462 -4.599 1.00 0.00 O ATOM 664 CB LEU A 41 3.275 2.450 -3.888 1.00 0.00 C ATOM 665 CG LEU A 41 2.562 3.634 -4.552 1.00 0.00 C ATOM 666 CD1 LEU A 41 3.577 4.667 -5.011 1.00 0.00 C ATOM 667 CD2 LEU A 41 1.723 3.177 -5.732 1.00 0.00 C ATOM 0 H LEU A 41 4.133 0.970 -2.074 1.00 0.00 H new ATOM 0 HA LEU A 41 1.518 2.022 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 41 4.025 2.842 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.809 1.894 -4.659 1.00 0.00 H new ATOM 0 HG LEU A 41 1.898 4.083 -3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 41 3.059 5.503 -5.481 1.00 0.00 H new ATOM 0 HD12 LEU A 41 4.143 5.028 -4.152 1.00 0.00 H new ATOM 0 HD13 LEU A 41 4.259 4.213 -5.730 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.229 4.038 -6.183 1.00 0.00 H new ATOM 0 HD22 LEU A 41 2.365 2.699 -6.472 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.971 2.466 -5.390 1.00 0.00 H new ATOM 679 N GLY A 42 2.637 -0.715 -4.133 1.00 0.00 N ATOM 680 CA GLY A 42 2.195 -1.882 -4.871 1.00 0.00 C ATOM 681 C GLY A 42 0.926 -2.461 -4.282 1.00 0.00 C ATOM 682 O GLY A 42 -0.011 -2.803 -5.009 1.00 0.00 O ATOM 0 H GLY A 42 3.567 -0.795 -3.723 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.024 -1.612 -5.913 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.980 -2.638 -4.863 1.00 0.00 H new ATOM 686 N GLY A 43 0.887 -2.548 -2.956 1.00 0.00 N ATOM 687 CA GLY A 43 -0.298 -3.032 -2.272 1.00 0.00 C ATOM 688 C GLY A 43 -1.454 -2.063 -2.393 1.00 0.00 C ATOM 689 O GLY A 43 -2.607 -2.471 -2.513 1.00 0.00 O ATOM 0 H GLY A 43 1.659 -2.291 -2.341 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.588 -3.997 -2.687 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.069 -3.194 -1.219 1.00 0.00 H new ATOM 693 N TRP A 44 -1.132 -0.773 -2.372 1.00 0.00 N ATOM 694 CA TRP A 44 -2.123 0.284 -2.554 1.00 0.00 C ATOM 695 C TRP A 44 -2.856 0.109 -3.884 1.00 0.00 C ATOM 696 O TRP A 44 -4.087 0.149 -3.937 1.00 0.00 O ATOM 697 CB TRP A 44 -1.432 1.655 -2.495 1.00 0.00 C ATOM 698 CG TRP A 44 -2.350 2.822 -2.712 1.00 0.00 C ATOM 699 CD1 TRP A 44 -3.136 3.433 -1.777 1.00 0.00 C ATOM 700 CD2 TRP A 44 -2.560 3.531 -3.938 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.833 4.470 -2.352 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.491 4.552 -3.677 1.00 0.00 C ATOM 703 CE3 TRP A 44 -2.050 3.400 -5.234 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -3.924 5.434 -4.666 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -2.479 4.276 -6.212 1.00 0.00 C ATOM 706 CH2 TRP A 44 -3.406 5.283 -5.923 1.00 0.00 C ATOM 0 H TRP A 44 -0.182 -0.431 -2.229 1.00 0.00 H new ATOM 0 HA TRP A 44 -2.859 0.223 -1.752 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.950 1.764 -1.524 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.644 1.684 -3.247 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -3.201 3.144 -0.738 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.496 5.078 -1.871 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.333 2.627 -5.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -4.643 6.209 -4.447 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.092 4.182 -7.216 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -3.719 5.955 -6.708 1.00 0.00 H new ATOM 717 N ARG A 45 -2.091 -0.114 -4.950 1.00 0.00 N ATOM 718 CA ARG A 45 -2.667 -0.300 -6.280 1.00 0.00 C ATOM 719 C ARG A 45 -3.473 -1.590 -6.356 1.00 0.00 C ATOM 720 O ARG A 45 -4.513 -1.645 -7.015 1.00 0.00 O ATOM 721 CB ARG A 45 -1.576 -0.311 -7.358 1.00 0.00 C ATOM 722 CG ARG A 45 -0.885 1.030 -7.545 1.00 0.00 C ATOM 723 CD ARG A 45 -0.006 1.035 -8.787 1.00 0.00 C ATOM 724 NE ARG A 45 0.593 2.346 -9.032 1.00 0.00 N ATOM 725 CZ ARG A 45 0.118 3.230 -9.914 1.00 0.00 C ATOM 726 NH1 ARG A 45 -0.974 2.950 -10.618 1.00 0.00 N ATOM 727 NH2 ARG A 45 0.729 4.397 -10.074 1.00 0.00 N ATOM 0 H ARG A 45 -1.073 -0.170 -4.919 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.335 0.542 -6.462 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.829 -1.061 -7.098 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.018 -0.617 -8.306 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.633 1.818 -7.624 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.278 1.254 -6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 45 0.783 0.292 -8.675 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -0.600 0.741 -9.652 1.00 0.00 H new ATOM 0 HE ARG A 45 1.423 2.601 -8.497 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -1.452 2.058 -10.486 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -1.335 3.627 -11.291 1.00 0.00 H new ATOM 0 HH21 ARG A 45 1.559 4.617 -9.524 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.368 5.074 -10.747 1.00 0.00 H new ATOM 741 N ASP A 46 -2.998 -2.624 -5.675 1.00 0.00 N ATOM 742 CA ASP A 46 -3.669 -3.920 -5.701 1.00 0.00 C ATOM 743 C ASP A 46 -4.979 -3.858 -4.923 1.00 0.00 C ATOM 744 O ASP A 46 -5.995 -4.404 -5.353 1.00 0.00 O ATOM 745 CB ASP A 46 -2.761 -5.007 -5.126 1.00 0.00 C ATOM 746 CG ASP A 46 -3.328 -6.399 -5.333 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.694 -6.730 -6.482 1.00 0.00 O ATOM 748 OD2 ASP A 46 -3.381 -7.173 -4.355 1.00 0.00 O ATOM 0 H ASP A 46 -2.156 -2.593 -5.100 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.892 -4.169 -6.738 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -1.779 -4.943 -5.595 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.617 -4.831 -4.060 1.00 0.00 H new ATOM 753 N ALA A 47 -4.949 -3.169 -3.787 1.00 0.00 N ATOM 754 CA ALA A 47 -6.140 -2.974 -2.969 1.00 0.00 C ATOM 755 C ALA A 47 -7.240 -2.285 -3.769 1.00 0.00 C ATOM 756 O ALA A 47 -8.418 -2.641 -3.668 1.00 0.00 O ATOM 757 CB ALA A 47 -5.794 -2.158 -1.737 1.00 0.00 C ATOM 0 H ALA A 47 -4.107 -2.734 -3.410 1.00 0.00 H new ATOM 0 HA ALA A 47 -6.509 -3.951 -2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -6.689 -2.017 -1.131 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.039 -2.684 -1.152 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.405 -1.186 -2.042 1.00 0.00 H new