USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 291 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 12 CYS SG : rot 17:sc= -11.6! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl -157:sc= -1.83 (180deg=-2.19) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -0.007 X(o=-0.007,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 165:sc= 0.35 USER MOD Single : A 34 ASN : amide:sc= -0.0169 K(o=-0.017,f=-0.7) USER MOD Single : A 35 ASN : amide:sc= -1.15 K(o=-1.1,f=-5.8!) USER MOD Single : A 36 SER OG : rot 140:sc= -0.458 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N PRO A 9 -10.109 -3.635 -2.855 1.00 0.00 N ATOM 81 CA PRO A 9 -10.737 -4.763 -2.188 1.00 0.00 C ATOM 82 C PRO A 9 -10.391 -4.780 -0.697 1.00 0.00 C ATOM 83 O PRO A 9 -9.352 -4.262 -0.291 1.00 0.00 O ATOM 84 CB PRO A 9 -10.230 -5.990 -2.929 1.00 0.00 C ATOM 85 CG PRO A 9 -8.986 -5.540 -3.677 1.00 0.00 C ATOM 86 CD PRO A 9 -8.960 -4.021 -3.668 1.00 0.00 C ATOM 0 HA PRO A 9 -11.826 -4.717 -2.218 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -9.998 -6.797 -2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -10.984 -6.370 -3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -8.090 -5.940 -3.202 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -8.999 -5.915 -4.700 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -8.030 -3.643 -3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.036 -3.618 -4.678 1.00 0.00 H new ATOM 94 N GLU A 10 -11.283 -5.381 0.077 1.00 0.00 N ATOM 95 CA GLU A 10 -11.086 -5.473 1.513 1.00 0.00 C ATOM 96 C GLU A 10 -10.075 -6.573 1.841 1.00 0.00 C ATOM 97 O GLU A 10 -9.162 -6.365 2.639 1.00 0.00 O ATOM 98 CB GLU A 10 -12.413 -5.715 2.235 1.00 0.00 C ATOM 99 CG GLU A 10 -13.007 -4.401 2.746 1.00 0.00 C ATOM 100 CD GLU A 10 -14.467 -4.586 3.166 1.00 0.00 C ATOM 101 OE1 GLU A 10 -14.689 -5.366 4.118 1.00 0.00 O ATOM 102 OE2 GLU A 10 -15.327 -3.944 2.526 1.00 0.00 O ATOM 0 H GLU A 10 -12.144 -5.809 -0.264 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.687 -4.522 1.866 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.117 -6.197 1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.257 -6.397 3.071 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.424 -4.039 3.593 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.942 -3.641 1.967 1.00 0.00 H new ATOM 109 N ASP A 11 -10.271 -7.721 1.209 1.00 0.00 N ATOM 110 CA ASP A 11 -9.388 -8.855 1.424 1.00 0.00 C ATOM 111 C ASP A 11 -7.935 -8.398 1.278 1.00 0.00 C ATOM 112 O ASP A 11 -7.117 -8.625 2.168 1.00 0.00 O ATOM 113 CB ASP A 11 -9.644 -9.955 0.392 1.00 0.00 C ATOM 114 CG ASP A 11 -9.098 -11.334 0.769 1.00 0.00 C ATOM 115 OD1 ASP A 11 -9.047 -11.610 1.987 1.00 0.00 O ATOM 116 OD2 ASP A 11 -8.745 -12.081 -0.169 1.00 0.00 O ATOM 0 H ASP A 11 -11.029 -7.890 0.548 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.578 -9.247 2.423 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -10.719 -10.038 0.230 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.201 -9.652 -0.557 1.00 0.00 H new ATOM 121 N CYS A 12 -7.658 -7.763 0.149 1.00 0.00 N ATOM 122 CA CYS A 12 -6.318 -7.272 -0.125 1.00 0.00 C ATOM 123 C CYS A 12 -5.834 -6.490 1.097 1.00 0.00 C ATOM 124 O CYS A 12 -4.833 -6.852 1.714 1.00 0.00 O ATOM 125 CB CYS A 12 -6.275 -6.425 -1.399 1.00 0.00 C ATOM 126 SG CYS A 12 -4.670 -5.555 -1.517 1.00 0.00 S ATOM 0 H CYS A 12 -8.339 -7.577 -0.587 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.649 -8.114 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.419 -7.060 -2.273 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -7.091 -5.702 -1.393 1.00 0.00 H new ATOM 0 HG CYS A 12 -3.814 -6.113 -0.713 1.00 0.00 H new ATOM 132 N VAL A 13 -6.567 -5.432 1.411 1.00 0.00 N ATOM 133 CA VAL A 13 -6.224 -4.595 2.549 1.00 0.00 C ATOM 134 C VAL A 13 -5.877 -5.485 3.744 1.00 0.00 C ATOM 135 O VAL A 13 -4.797 -5.362 4.321 1.00 0.00 O ATOM 136 CB VAL A 13 -7.365 -3.619 2.842 1.00 0.00 C ATOM 137 CG1 VAL A 13 -7.140 -2.897 4.172 1.00 0.00 C ATOM 138 CG2 VAL A 13 -7.538 -2.618 1.698 1.00 0.00 C ATOM 0 H VAL A 13 -7.397 -5.135 0.898 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.345 -3.990 2.328 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.286 -4.196 2.925 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -7.965 -2.209 4.357 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.090 -3.628 4.979 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.205 -2.339 4.129 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -8.355 -1.936 1.932 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.617 -2.050 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.765 -3.154 0.777 1.00 0.00 H new ATOM 148 N THR A 14 -6.812 -6.361 4.081 1.00 0.00 N ATOM 149 CA THR A 14 -6.618 -7.271 5.197 1.00 0.00 C ATOM 150 C THR A 14 -5.273 -7.990 5.071 1.00 0.00 C ATOM 151 O THR A 14 -4.392 -7.819 5.913 1.00 0.00 O ATOM 152 CB THR A 14 -7.814 -8.224 5.244 1.00 0.00 C ATOM 153 OG1 THR A 14 -8.858 -7.442 5.817 1.00 0.00 O ATOM 154 CG2 THR A 14 -7.614 -9.366 6.242 1.00 0.00 C ATOM 0 H THR A 14 -7.706 -6.460 3.601 1.00 0.00 H new ATOM 0 HA THR A 14 -6.576 -6.732 6.144 1.00 0.00 H new ATOM 0 HB THR A 14 -7.988 -8.637 4.250 1.00 0.00 H new ATOM 0 HG1 THR A 14 -9.673 -7.982 5.883 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.492 -10.013 6.236 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.735 -9.945 5.961 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.473 -8.955 7.242 1.00 0.00 H new ATOM 162 N THR A 15 -5.157 -8.780 4.014 1.00 0.00 N ATOM 163 CA THR A 15 -3.935 -9.526 3.767 1.00 0.00 C ATOM 164 C THR A 15 -2.711 -8.666 4.090 1.00 0.00 C ATOM 165 O THR A 15 -1.873 -9.052 4.903 1.00 0.00 O ATOM 166 CB THR A 15 -3.966 -10.019 2.320 1.00 0.00 C ATOM 167 OG1 THR A 15 -4.889 -11.105 2.343 1.00 0.00 O ATOM 168 CG2 THR A 15 -2.645 -10.663 1.892 1.00 0.00 C ATOM 0 H THR A 15 -5.890 -8.920 3.318 1.00 0.00 H new ATOM 0 HA THR A 15 -3.864 -10.396 4.420 1.00 0.00 H new ATOM 0 HB THR A 15 -4.195 -9.184 1.657 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.971 -11.484 1.443 1.00 0.00 H new ATOM 0 HG21 THR A 15 -2.721 -10.996 0.857 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.839 -9.934 1.981 1.00 0.00 H new ATOM 0 HG23 THR A 15 -2.433 -11.518 2.533 1.00 0.00 H new ATOM 176 N ILE A 16 -2.647 -7.516 3.435 1.00 0.00 N ATOM 177 CA ILE A 16 -1.540 -6.598 3.642 1.00 0.00 C ATOM 178 C ILE A 16 -1.345 -6.370 5.143 1.00 0.00 C ATOM 179 O ILE A 16 -0.337 -6.787 5.712 1.00 0.00 O ATOM 180 CB ILE A 16 -1.757 -5.308 2.848 1.00 0.00 C ATOM 181 CG1 ILE A 16 -1.543 -5.543 1.352 1.00 0.00 C ATOM 182 CG2 ILE A 16 -0.875 -4.179 3.384 1.00 0.00 C ATOM 183 CD1 ILE A 16 -2.181 -4.425 0.524 1.00 0.00 C ATOM 0 H ILE A 16 -3.344 -7.199 2.761 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.614 -7.028 3.261 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.793 -4.996 2.979 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.476 -5.595 1.138 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.973 -6.503 1.066 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.049 -3.274 2.802 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.120 -3.991 4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.173 -4.467 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.014 -4.617 -0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.252 -4.391 0.722 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.732 -3.470 0.795 1.00 0.00 H new ATOM 195 N VAL A 17 -2.325 -5.710 5.741 1.00 0.00 N ATOM 196 CA VAL A 17 -2.274 -5.423 7.165 1.00 0.00 C ATOM 197 C VAL A 17 -1.872 -6.690 7.922 1.00 0.00 C ATOM 198 O VAL A 17 -1.043 -6.638 8.829 1.00 0.00 O ATOM 199 CB VAL A 17 -3.613 -4.848 7.631 1.00 0.00 C ATOM 200 CG1 VAL A 17 -3.617 -4.626 9.145 1.00 0.00 C ATOM 201 CG2 VAL A 17 -3.943 -3.553 6.886 1.00 0.00 C ATOM 0 H VAL A 17 -3.159 -5.365 5.266 1.00 0.00 H new ATOM 0 HA VAL A 17 -1.519 -4.665 7.375 1.00 0.00 H new ATOM 0 HB VAL A 17 -4.390 -5.576 7.397 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.580 -4.217 9.450 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -3.449 -5.576 9.652 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.825 -3.927 9.412 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -4.900 -3.165 7.236 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -3.162 -2.816 7.074 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -4.003 -3.754 5.816 1.00 0.00 H new ATOM 211 N SER A 18 -2.478 -7.798 7.522 1.00 0.00 N ATOM 212 CA SER A 18 -2.193 -9.076 8.152 1.00 0.00 C ATOM 213 C SER A 18 -0.680 -9.282 8.257 1.00 0.00 C ATOM 214 O SER A 18 -0.188 -9.790 9.263 1.00 0.00 O ATOM 215 CB SER A 18 -2.832 -10.228 7.375 1.00 0.00 C ATOM 216 OG SER A 18 -3.871 -10.861 8.117 1.00 0.00 O ATOM 0 H SER A 18 -3.165 -7.837 6.769 1.00 0.00 H new ATOM 0 HA SER A 18 -2.623 -9.066 9.154 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.235 -9.851 6.435 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.068 -10.963 7.122 1.00 0.00 H new ATOM 0 HG SER A 18 -4.255 -11.590 7.586 1.00 0.00 H new ATOM 222 N MET A 19 0.015 -8.876 7.204 1.00 0.00 N ATOM 223 CA MET A 19 1.461 -9.010 7.166 1.00 0.00 C ATOM 224 C MET A 19 2.123 -8.111 8.212 1.00 0.00 C ATOM 225 O MET A 19 3.237 -8.385 8.656 1.00 0.00 O ATOM 226 CB MET A 19 1.971 -8.635 5.773 1.00 0.00 C ATOM 227 CG MET A 19 1.052 -9.191 4.684 1.00 0.00 C ATOM 228 SD MET A 19 2.026 -9.828 3.330 1.00 0.00 S ATOM 229 CE MET A 19 1.296 -8.929 1.972 1.00 0.00 C ATOM 0 H MET A 19 -0.397 -8.454 6.371 1.00 0.00 H new ATOM 0 HA MET A 19 1.718 -10.045 7.390 1.00 0.00 H new ATOM 0 HB2 MET A 19 2.031 -7.550 5.684 1.00 0.00 H new ATOM 0 HB3 MET A 19 2.980 -9.023 5.635 1.00 0.00 H new ATOM 0 HG2 MET A 19 0.424 -9.982 5.095 1.00 0.00 H new ATOM 0 HG3 MET A 19 0.384 -8.408 4.325 1.00 0.00 H new ATOM 0 HE1 MET A 19 1.473 -9.468 1.042 1.00 0.00 H new ATOM 0 HE2 MET A 19 0.223 -8.831 2.136 1.00 0.00 H new ATOM 0 HE3 MET A 19 1.746 -7.938 1.908 1.00 0.00 H new ATOM 239 N GLY A 20 1.409 -7.056 8.575 1.00 0.00 N ATOM 240 CA GLY A 20 1.913 -6.115 9.561 1.00 0.00 C ATOM 241 C GLY A 20 2.181 -4.748 8.927 1.00 0.00 C ATOM 242 O GLY A 20 3.040 -4.001 9.394 1.00 0.00 O ATOM 0 H GLY A 20 0.486 -6.832 8.204 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.191 -6.009 10.371 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.832 -6.502 10.002 1.00 0.00 H new ATOM 246 N PHE A 21 1.429 -4.462 7.874 1.00 0.00 N ATOM 247 CA PHE A 21 1.575 -3.198 7.172 1.00 0.00 C ATOM 248 C PHE A 21 0.502 -2.200 7.613 1.00 0.00 C ATOM 249 O PHE A 21 -0.499 -2.584 8.215 1.00 0.00 O ATOM 250 CB PHE A 21 1.399 -3.492 5.681 1.00 0.00 C ATOM 251 CG PHE A 21 2.569 -4.254 5.055 1.00 0.00 C ATOM 252 CD1 PHE A 21 3.798 -3.675 4.985 1.00 0.00 C ATOM 253 CD2 PHE A 21 2.380 -5.510 4.569 1.00 0.00 C ATOM 254 CE1 PHE A 21 4.883 -4.383 4.404 1.00 0.00 C ATOM 255 CE2 PHE A 21 3.466 -6.217 3.988 1.00 0.00 C ATOM 256 CZ PHE A 21 4.695 -5.639 3.918 1.00 0.00 C ATOM 0 H PHE A 21 0.717 -5.084 7.490 1.00 0.00 H new ATOM 0 HA PHE A 21 2.550 -2.762 7.388 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.486 -4.070 5.540 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.266 -2.550 5.149 1.00 0.00 H new ATOM 0 HD1 PHE A 21 3.948 -2.678 5.371 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.404 -5.970 4.625 1.00 0.00 H new ATOM 0 HE1 PHE A 21 5.859 -3.923 4.348 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.316 -7.214 3.602 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.521 -6.177 3.477 1.00 0.00 H new ATOM 266 N SER A 22 0.749 -0.937 7.295 1.00 0.00 N ATOM 267 CA SER A 22 -0.184 0.119 7.651 1.00 0.00 C ATOM 268 C SER A 22 -1.397 0.081 6.720 1.00 0.00 C ATOM 269 O SER A 22 -1.258 -0.157 5.521 1.00 0.00 O ATOM 270 CB SER A 22 0.490 1.492 7.589 1.00 0.00 C ATOM 271 OG SER A 22 1.795 1.472 8.161 1.00 0.00 O ATOM 0 H SER A 22 1.581 -0.622 6.795 1.00 0.00 H new ATOM 0 HA SER A 22 -0.516 -0.048 8.676 1.00 0.00 H new ATOM 0 HB2 SER A 22 0.554 1.818 6.551 1.00 0.00 H new ATOM 0 HB3 SER A 22 -0.125 2.222 8.115 1.00 0.00 H new ATOM 0 HG SER A 22 2.192 2.366 8.101 1.00 0.00 H new ATOM 277 N ARG A 23 -2.561 0.321 7.307 1.00 0.00 N ATOM 278 CA ARG A 23 -3.798 0.317 6.545 1.00 0.00 C ATOM 279 C ARG A 23 -3.691 1.273 5.355 1.00 0.00 C ATOM 280 O ARG A 23 -3.964 0.888 4.219 1.00 0.00 O ATOM 281 CB ARG A 23 -4.984 0.731 7.418 1.00 0.00 C ATOM 282 CG ARG A 23 -6.284 0.103 6.912 1.00 0.00 C ATOM 283 CD ARG A 23 -7.302 -0.040 8.045 1.00 0.00 C ATOM 284 NE ARG A 23 -7.735 -1.451 8.161 1.00 0.00 N ATOM 285 CZ ARG A 23 -8.598 -1.898 9.083 1.00 0.00 C ATOM 286 NH1 ARG A 23 -9.126 -1.048 9.975 1.00 0.00 N ATOM 287 NH2 ARG A 23 -8.934 -3.195 9.113 1.00 0.00 N ATOM 0 H ARG A 23 -2.673 0.519 8.301 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.963 -0.699 6.186 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.805 0.425 8.449 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -5.077 1.817 7.419 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -6.704 0.719 6.117 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.075 -0.876 6.480 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.861 0.292 8.985 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.164 0.599 7.853 1.00 0.00 H new ATOM 0 HE ARG A 23 -7.352 -2.125 7.498 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.871 -0.061 9.952 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.783 -1.388 10.677 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.533 -3.842 8.434 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.591 -3.536 9.815 1.00 0.00 H new ATOM 301 N ASP A 24 -3.294 2.500 5.656 1.00 0.00 N ATOM 302 CA ASP A 24 -3.149 3.514 4.626 1.00 0.00 C ATOM 303 C ASP A 24 -2.231 2.985 3.522 1.00 0.00 C ATOM 304 O ASP A 24 -2.575 3.042 2.343 1.00 0.00 O ATOM 305 CB ASP A 24 -2.520 4.789 5.192 1.00 0.00 C ATOM 306 CG ASP A 24 -2.890 6.076 4.452 1.00 0.00 C ATOM 307 OD1 ASP A 24 -2.378 6.249 3.324 1.00 0.00 O ATOM 308 OD2 ASP A 24 -3.675 6.858 5.030 1.00 0.00 O ATOM 0 H ASP A 24 -3.068 2.815 6.599 1.00 0.00 H new ATOM 0 HA ASP A 24 -4.141 3.743 4.237 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -2.817 4.890 6.236 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.436 4.678 5.178 1.00 0.00 H new ATOM 313 N GLN A 25 -1.080 2.481 3.944 1.00 0.00 N ATOM 314 CA GLN A 25 -0.110 1.942 3.006 1.00 0.00 C ATOM 315 C GLN A 25 -0.796 0.995 2.019 1.00 0.00 C ATOM 316 O GLN A 25 -0.707 1.185 0.807 1.00 0.00 O ATOM 317 CB GLN A 25 1.029 1.234 3.742 1.00 0.00 C ATOM 318 CG GLN A 25 1.998 2.247 4.356 1.00 0.00 C ATOM 319 CD GLN A 25 3.323 2.272 3.591 1.00 0.00 C ATOM 320 OE1 GLN A 25 3.397 2.671 2.441 1.00 0.00 O ATOM 321 NE2 GLN A 25 4.361 1.826 4.293 1.00 0.00 N ATOM 0 H GLN A 25 -0.798 2.435 4.923 1.00 0.00 H new ATOM 0 HA GLN A 25 0.323 2.770 2.445 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.620 0.596 4.525 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.566 0.585 3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.548 3.240 4.343 1.00 0.00 H new ATOM 0 HG3 GLN A 25 2.182 1.993 5.400 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.228 1.506 5.252 1.00 0.00 H new ATOM 0 HE22 GLN A 25 5.290 1.804 3.872 1.00 0.00 H new ATOM 330 N ALA A 26 -1.466 -0.004 2.574 1.00 0.00 N ATOM 331 CA ALA A 26 -2.167 -0.981 1.757 1.00 0.00 C ATOM 332 C ALA A 26 -3.056 -0.251 0.749 1.00 0.00 C ATOM 333 O ALA A 26 -2.927 -0.452 -0.458 1.00 0.00 O ATOM 334 CB ALA A 26 -2.962 -1.925 2.660 1.00 0.00 C ATOM 0 H ALA A 26 -1.539 -0.158 3.580 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.460 -1.589 1.193 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.488 -2.658 2.048 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.281 -2.440 3.337 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.685 -1.351 3.240 1.00 0.00 H new ATOM 340 N LEU A 27 -3.939 0.582 1.280 1.00 0.00 N ATOM 341 CA LEU A 27 -4.850 1.342 0.441 1.00 0.00 C ATOM 342 C LEU A 27 -4.055 2.045 -0.660 1.00 0.00 C ATOM 343 O LEU A 27 -4.279 1.801 -1.845 1.00 0.00 O ATOM 344 CB LEU A 27 -5.694 2.293 1.292 1.00 0.00 C ATOM 345 CG LEU A 27 -6.885 1.664 2.019 1.00 0.00 C ATOM 346 CD1 LEU A 27 -7.173 2.393 3.333 1.00 0.00 C ATOM 347 CD2 LEU A 27 -8.115 1.610 1.112 1.00 0.00 C ATOM 0 H LEU A 27 -4.043 0.747 2.281 1.00 0.00 H new ATOM 0 HA LEU A 27 -5.559 0.677 -0.052 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -5.045 2.758 2.034 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -6.066 3.091 0.649 1.00 0.00 H new ATOM 0 HG LEU A 27 -6.626 0.636 2.272 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -8.024 1.926 3.829 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -6.298 2.335 3.981 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -7.403 3.438 3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -8.947 1.159 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -8.386 2.620 0.807 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -7.890 1.012 0.229 1.00 0.00 H new ATOM 359 N LYS A 28 -3.142 2.905 -0.231 1.00 0.00 N ATOM 360 CA LYS A 28 -2.312 3.645 -1.166 1.00 0.00 C ATOM 361 C LYS A 28 -1.738 2.680 -2.206 1.00 0.00 C ATOM 362 O LYS A 28 -1.982 2.834 -3.402 1.00 0.00 O ATOM 363 CB LYS A 28 -1.246 4.447 -0.418 1.00 0.00 C ATOM 364 CG LYS A 28 -1.460 5.951 -0.605 1.00 0.00 C ATOM 365 CD LYS A 28 -0.122 6.689 -0.685 1.00 0.00 C ATOM 366 CE LYS A 28 0.473 6.592 -2.091 1.00 0.00 C ATOM 367 NZ LYS A 28 1.272 7.799 -2.400 1.00 0.00 N ATOM 0 H LYS A 28 -2.959 3.106 0.752 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.909 4.379 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.278 4.201 0.643 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.256 4.169 -0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.033 6.130 -1.515 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.047 6.344 0.225 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.263 7.736 -0.417 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.575 6.266 0.039 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.101 5.704 -2.166 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.326 6.480 -2.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.669 7.717 -3.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 0.663 8.641 -2.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.046 7.889 -1.711 1.00 0.00 H new ATOM 381 N ALA A 29 -0.987 1.707 -1.713 1.00 0.00 N ATOM 382 CA ALA A 29 -0.377 0.718 -2.584 1.00 0.00 C ATOM 383 C ALA A 29 -1.373 0.321 -3.675 1.00 0.00 C ATOM 384 O ALA A 29 -1.135 0.564 -4.857 1.00 0.00 O ATOM 385 CB ALA A 29 0.085 -0.481 -1.752 1.00 0.00 C ATOM 0 H ALA A 29 -0.787 1.582 -0.721 1.00 0.00 H new ATOM 0 HA ALA A 29 0.503 1.132 -3.076 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.543 -1.223 -2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.814 -0.151 -1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -0.772 -0.924 -1.245 1.00 0.00 H new ATOM 391 N LEU A 30 -2.469 -0.283 -3.239 1.00 0.00 N ATOM 392 CA LEU A 30 -3.503 -0.716 -4.164 1.00 0.00 C ATOM 393 C LEU A 30 -3.727 0.371 -5.217 1.00 0.00 C ATOM 394 O LEU A 30 -3.516 0.141 -6.407 1.00 0.00 O ATOM 395 CB LEU A 30 -4.772 -1.106 -3.404 1.00 0.00 C ATOM 396 CG LEU A 30 -4.758 -2.484 -2.738 1.00 0.00 C ATOM 397 CD1 LEU A 30 -5.814 -2.570 -1.633 1.00 0.00 C ATOM 398 CD2 LEU A 30 -4.923 -3.596 -3.775 1.00 0.00 C ATOM 0 H LEU A 30 -2.663 -0.483 -2.258 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.188 -1.614 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.957 -0.355 -2.636 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.613 -1.068 -4.097 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.786 -2.625 -2.266 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.783 -3.559 -1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.610 -1.814 -0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.802 -2.398 -2.060 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.910 -4.565 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.872 -3.470 -4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.105 -3.547 -4.494 1.00 0.00 H new ATOM 410 N ARG A 31 -4.152 1.533 -4.741 1.00 0.00 N ATOM 411 CA ARG A 31 -4.406 2.656 -5.627 1.00 0.00 C ATOM 412 C ARG A 31 -3.168 2.956 -6.474 1.00 0.00 C ATOM 413 O ARG A 31 -3.283 3.434 -7.601 1.00 0.00 O ATOM 414 CB ARG A 31 -4.789 3.907 -4.834 1.00 0.00 C ATOM 415 CG ARG A 31 -5.853 4.721 -5.573 1.00 0.00 C ATOM 416 CD ARG A 31 -5.764 6.203 -5.204 1.00 0.00 C ATOM 417 NE ARG A 31 -6.907 6.940 -5.787 1.00 0.00 N ATOM 418 CZ ARG A 31 -6.996 8.276 -5.832 1.00 0.00 C ATOM 419 NH1 ARG A 31 -6.010 9.030 -5.330 1.00 0.00 N ATOM 420 NH2 ARG A 31 -8.072 8.858 -6.381 1.00 0.00 N ATOM 0 H ARG A 31 -4.327 1.720 -3.754 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.237 2.383 -6.278 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.164 3.619 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.905 4.522 -4.669 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.725 4.602 -6.649 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -6.844 4.340 -5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.762 6.317 -4.120 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.826 6.621 -5.570 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.676 6.396 -6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.191 8.587 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.078 10.047 -5.364 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -8.823 8.284 -6.764 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.140 9.875 -6.415 1.00 0.00 H new ATOM 434 N ALA A 32 -2.011 2.662 -5.898 1.00 0.00 N ATOM 435 CA ALA A 32 -0.752 2.895 -6.585 1.00 0.00 C ATOM 436 C ALA A 32 -0.538 1.799 -7.632 1.00 0.00 C ATOM 437 O ALA A 32 0.198 1.994 -8.598 1.00 0.00 O ATOM 438 CB ALA A 32 0.384 2.955 -5.563 1.00 0.00 C ATOM 0 H ALA A 32 -1.919 2.264 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 32 -0.771 3.852 -7.107 1.00 0.00 H new ATOM 0 HB1 ALA A 32 1.328 3.130 -6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 32 0.199 3.767 -4.860 1.00 0.00 H new ATOM 0 HB3 ALA A 32 0.436 2.011 -5.021 1.00 0.00 H new ATOM 444 N THR A 33 -1.195 0.671 -7.404 1.00 0.00 N ATOM 445 CA THR A 33 -1.086 -0.455 -8.316 1.00 0.00 C ATOM 446 C THR A 33 -2.452 -0.789 -8.918 1.00 0.00 C ATOM 447 O THR A 33 -2.754 -1.953 -9.175 1.00 0.00 O ATOM 448 CB THR A 33 -0.458 -1.622 -7.551 1.00 0.00 C ATOM 449 OG1 THR A 33 -1.475 -2.029 -6.641 1.00 0.00 O ATOM 450 CG2 THR A 33 0.695 -1.178 -6.648 1.00 0.00 C ATOM 0 H THR A 33 -1.804 0.513 -6.601 1.00 0.00 H new ATOM 0 HA THR A 33 -0.443 -0.217 -9.163 1.00 0.00 H new ATOM 0 HB THR A 33 -0.097 -2.367 -8.260 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.259 -2.916 -6.285 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.105 -2.044 -6.129 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.475 -0.716 -7.254 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.328 -0.457 -5.917 1.00 0.00 H new ATOM 458 N ASN A 34 -3.242 0.255 -9.125 1.00 0.00 N ATOM 459 CA ASN A 34 -4.570 0.087 -9.692 1.00 0.00 C ATOM 460 C ASN A 34 -5.248 -1.121 -9.043 1.00 0.00 C ATOM 461 O ASN A 34 -5.575 -2.093 -9.723 1.00 0.00 O ATOM 462 CB ASN A 34 -4.497 -0.164 -11.199 1.00 0.00 C ATOM 463 CG ASN A 34 -4.477 1.155 -11.975 1.00 0.00 C ATOM 464 OD1 ASN A 34 -4.150 2.208 -11.451 1.00 0.00 O ATOM 465 ND2 ASN A 34 -4.844 1.040 -13.248 1.00 0.00 N ATOM 0 H ASN A 34 -2.988 1.219 -8.910 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.135 1.001 -9.506 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -3.602 -0.741 -11.432 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.352 -0.762 -11.513 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.864 1.864 -13.849 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.106 0.128 -13.623 1.00 0.00 H new ATOM 472 N ASN A 35 -5.439 -1.022 -7.736 1.00 0.00 N ATOM 473 CA ASN A 35 -6.072 -2.094 -6.988 1.00 0.00 C ATOM 474 C ASN A 35 -5.406 -3.424 -7.349 1.00 0.00 C ATOM 475 O ASN A 35 -6.009 -4.264 -8.016 1.00 0.00 O ATOM 476 CB ASN A 35 -7.559 -2.202 -7.332 1.00 0.00 C ATOM 477 CG ASN A 35 -8.226 -0.826 -7.318 1.00 0.00 C ATOM 478 OD1 ASN A 35 -7.718 0.145 -7.856 1.00 0.00 O ATOM 479 ND2 ASN A 35 -9.390 -0.795 -6.676 1.00 0.00 N ATOM 0 H ASN A 35 -5.166 -0.215 -7.175 1.00 0.00 H new ATOM 0 HA ASN A 35 -5.962 -1.875 -5.926 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -7.676 -2.657 -8.316 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -8.055 -2.858 -6.616 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -9.914 0.078 -6.612 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -9.759 -1.644 -6.248 1.00 0.00 H new ATOM 486 N SER A 36 -4.171 -3.573 -6.892 1.00 0.00 N ATOM 487 CA SER A 36 -3.417 -4.786 -7.158 1.00 0.00 C ATOM 488 C SER A 36 -2.651 -5.212 -5.903 1.00 0.00 C ATOM 489 O SER A 36 -1.727 -4.524 -5.473 1.00 0.00 O ATOM 490 CB SER A 36 -2.451 -4.589 -8.328 1.00 0.00 C ATOM 491 OG SER A 36 -1.649 -5.743 -8.558 1.00 0.00 O ATOM 0 H SER A 36 -3.674 -2.874 -6.340 1.00 0.00 H new ATOM 0 HA SER A 36 -4.120 -5.573 -7.431 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.017 -4.355 -9.230 1.00 0.00 H new ATOM 0 HB3 SER A 36 -1.806 -3.734 -8.126 1.00 0.00 H new ATOM 0 HG SER A 36 -1.555 -5.889 -9.522 1.00 0.00 H new ATOM 497 N LEU A 37 -3.064 -6.344 -5.352 1.00 0.00 N ATOM 498 CA LEU A 37 -2.428 -6.869 -4.156 1.00 0.00 C ATOM 499 C LEU A 37 -0.968 -7.205 -4.465 1.00 0.00 C ATOM 500 O LEU A 37 -0.056 -6.595 -3.910 1.00 0.00 O ATOM 501 CB LEU A 37 -3.227 -8.049 -3.599 1.00 0.00 C ATOM 502 CG LEU A 37 -2.483 -8.960 -2.619 1.00 0.00 C ATOM 503 CD1 LEU A 37 -2.595 -8.432 -1.188 1.00 0.00 C ATOM 504 CD2 LEU A 37 -2.970 -10.405 -2.737 1.00 0.00 C ATOM 0 H LEU A 37 -3.831 -6.912 -5.712 1.00 0.00 H new ATOM 0 HA LEU A 37 -2.421 -6.117 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.114 -7.658 -3.100 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.574 -8.655 -4.436 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.425 -8.955 -2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -2.058 -9.097 -0.512 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -2.162 -7.433 -1.134 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.645 -8.389 -0.897 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.426 -11.031 -2.030 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -4.036 -10.449 -2.514 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -2.796 -10.766 -3.751 1.00 0.00 H new ATOM 516 N GLU A 38 -0.793 -8.176 -5.350 1.00 0.00 N ATOM 517 CA GLU A 38 0.541 -8.601 -5.740 1.00 0.00 C ATOM 518 C GLU A 38 1.465 -7.389 -5.881 1.00 0.00 C ATOM 519 O GLU A 38 2.488 -7.302 -5.204 1.00 0.00 O ATOM 520 CB GLU A 38 0.501 -9.413 -7.036 1.00 0.00 C ATOM 521 CG GLU A 38 0.009 -10.838 -6.775 1.00 0.00 C ATOM 522 CD GLU A 38 0.644 -11.825 -7.757 1.00 0.00 C ATOM 523 OE1 GLU A 38 0.042 -12.018 -8.835 1.00 0.00 O ATOM 524 OE2 GLU A 38 1.715 -12.365 -7.406 1.00 0.00 O ATOM 0 H GLU A 38 -1.552 -8.680 -5.808 1.00 0.00 H new ATOM 0 HA GLU A 38 0.938 -9.247 -4.957 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -0.155 -8.924 -7.756 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.496 -9.444 -7.481 1.00 0.00 H new ATOM 0 HG2 GLU A 38 0.252 -11.129 -5.753 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -1.076 -10.875 -6.868 1.00 0.00 H new ATOM 531 N ARG A 39 1.069 -6.483 -6.764 1.00 0.00 N ATOM 532 CA ARG A 39 1.849 -5.280 -7.002 1.00 0.00 C ATOM 533 C ARG A 39 1.961 -4.458 -5.717 1.00 0.00 C ATOM 534 O ARG A 39 3.055 -4.052 -5.329 1.00 0.00 O ATOM 535 CB ARG A 39 1.213 -4.420 -8.096 1.00 0.00 C ATOM 536 CG ARG A 39 1.516 -4.987 -9.484 1.00 0.00 C ATOM 537 CD ARG A 39 2.277 -3.971 -10.338 1.00 0.00 C ATOM 538 NE ARG A 39 3.713 -3.981 -9.978 1.00 0.00 N ATOM 539 CZ ARG A 39 4.653 -3.272 -10.617 1.00 0.00 C ATOM 540 NH1 ARG A 39 4.315 -2.491 -11.652 1.00 0.00 N ATOM 541 NH2 ARG A 39 5.931 -3.343 -10.221 1.00 0.00 N ATOM 0 H ARG A 39 0.219 -6.558 -7.323 1.00 0.00 H new ATOM 0 HA ARG A 39 2.843 -5.587 -7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 39 0.134 -4.373 -7.946 1.00 0.00 H new ATOM 0 HB3 ARG A 39 1.589 -3.399 -8.026 1.00 0.00 H new ATOM 0 HG2 ARG A 39 2.105 -5.899 -9.387 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.585 -5.260 -9.981 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.157 -4.210 -11.395 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.863 -2.974 -10.187 1.00 0.00 H new ATOM 0 HE ARG A 39 4.005 -4.565 -9.194 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.342 -2.436 -11.953 1.00 0.00 H new ATOM 0 HH12 ARG A 39 5.031 -1.951 -12.139 1.00 0.00 H new ATOM 0 HH21 ARG A 39 6.188 -3.937 -9.433 1.00 0.00 H new ATOM 0 HH22 ARG A 39 6.646 -2.803 -10.708 1.00 0.00 H new ATOM 555 N ALA A 40 0.814 -4.235 -5.092 1.00 0.00 N ATOM 556 CA ALA A 40 0.769 -3.468 -3.859 1.00 0.00 C ATOM 557 C ALA A 40 1.911 -3.916 -2.944 1.00 0.00 C ATOM 558 O ALA A 40 2.721 -3.097 -2.510 1.00 0.00 O ATOM 559 CB ALA A 40 -0.603 -3.634 -3.203 1.00 0.00 C ATOM 0 H ALA A 40 -0.092 -4.573 -5.417 1.00 0.00 H new ATOM 0 HA ALA A 40 0.906 -2.406 -4.062 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -0.636 -3.058 -2.278 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.377 -3.275 -3.882 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -0.775 -4.687 -2.981 1.00 0.00 H new ATOM 565 N VAL A 41 1.940 -5.213 -2.677 1.00 0.00 N ATOM 566 CA VAL A 41 2.969 -5.779 -1.822 1.00 0.00 C ATOM 567 C VAL A 41 4.345 -5.358 -2.340 1.00 0.00 C ATOM 568 O VAL A 41 5.253 -5.092 -1.554 1.00 0.00 O ATOM 569 CB VAL A 41 2.801 -7.297 -1.736 1.00 0.00 C ATOM 570 CG1 VAL A 41 4.019 -7.947 -1.076 1.00 0.00 C ATOM 571 CG2 VAL A 41 1.514 -7.666 -0.995 1.00 0.00 C ATOM 0 H VAL A 41 1.267 -5.889 -3.038 1.00 0.00 H new ATOM 0 HA VAL A 41 2.874 -5.397 -0.806 1.00 0.00 H new ATOM 0 HB VAL A 41 2.724 -7.683 -2.752 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.874 -9.026 -1.027 1.00 0.00 H new ATOM 0 HG12 VAL A 41 4.911 -7.727 -1.662 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.141 -7.551 -0.068 1.00 0.00 H new ATOM 0 HG21 VAL A 41 1.419 -8.751 -0.948 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.547 -7.261 0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.657 -7.250 -1.525 1.00 0.00 H new ATOM 581 N ASP A 42 4.456 -5.311 -3.659 1.00 0.00 N ATOM 582 CA ASP A 42 5.707 -4.927 -4.292 1.00 0.00 C ATOM 583 C ASP A 42 5.957 -3.436 -4.053 1.00 0.00 C ATOM 584 O ASP A 42 7.009 -3.053 -3.544 1.00 0.00 O ATOM 585 CB ASP A 42 5.655 -5.161 -5.803 1.00 0.00 C ATOM 586 CG ASP A 42 6.595 -6.252 -6.320 1.00 0.00 C ATOM 587 OD1 ASP A 42 6.721 -7.275 -5.614 1.00 0.00 O ATOM 588 OD2 ASP A 42 7.167 -6.038 -7.411 1.00 0.00 O ATOM 0 H ASP A 42 3.700 -5.532 -4.307 1.00 0.00 H new ATOM 0 HA ASP A 42 6.503 -5.534 -3.861 1.00 0.00 H new ATOM 0 HB2 ASP A 42 4.633 -5.421 -6.081 1.00 0.00 H new ATOM 0 HB3 ASP A 42 5.895 -4.226 -6.309 1.00 0.00 H new ATOM 593 N TRP A 43 4.972 -2.635 -4.433 1.00 0.00 N ATOM 594 CA TRP A 43 5.072 -1.195 -4.267 1.00 0.00 C ATOM 595 C TRP A 43 5.344 -0.908 -2.789 1.00 0.00 C ATOM 596 O TRP A 43 5.987 0.086 -2.454 1.00 0.00 O ATOM 597 CB TRP A 43 3.818 -0.494 -4.791 1.00 0.00 C ATOM 598 CG TRP A 43 3.937 1.030 -4.854 1.00 0.00 C ATOM 599 CD1 TRP A 43 4.317 1.786 -5.894 1.00 0.00 C ATOM 600 CD2 TRP A 43 3.657 1.959 -3.786 1.00 0.00 C ATOM 601 NE1 TRP A 43 4.303 3.128 -5.575 1.00 0.00 N ATOM 602 CE2 TRP A 43 3.888 3.237 -4.252 1.00 0.00 C ATOM 603 CE3 TRP A 43 3.222 1.727 -2.469 1.00 0.00 C ATOM 604 CZ2 TRP A 43 3.713 4.383 -3.468 1.00 0.00 C ATOM 605 CZ3 TRP A 43 3.052 2.883 -1.698 1.00 0.00 C ATOM 606 CH2 TRP A 43 3.280 4.176 -2.152 1.00 0.00 C ATOM 0 H TRP A 43 4.101 -2.956 -4.855 1.00 0.00 H new ATOM 0 HA TRP A 43 5.896 -0.795 -4.857 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.593 -0.872 -5.788 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.974 -0.756 -4.153 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.599 1.394 -6.860 1.00 0.00 H new ATOM 0 HE1 TRP A 43 4.551 3.899 -6.195 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.034 0.736 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.902 5.373 -3.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 2.720 2.761 -0.678 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.124 5.018 -1.493 1.00 0.00 H new ATOM 617 N ILE A 44 4.841 -1.796 -1.944 1.00 0.00 N ATOM 618 CA ILE A 44 5.021 -1.650 -0.509 1.00 0.00 C ATOM 619 C ILE A 44 6.500 -1.838 -0.164 1.00 0.00 C ATOM 620 O ILE A 44 7.167 -0.895 0.259 1.00 0.00 O ATOM 621 CB ILE A 44 4.088 -2.597 0.247 1.00 0.00 C ATOM 622 CG1 ILE A 44 2.662 -2.044 0.289 1.00 0.00 C ATOM 623 CG2 ILE A 44 4.628 -2.896 1.647 1.00 0.00 C ATOM 624 CD1 ILE A 44 1.690 -3.075 0.865 1.00 0.00 C ATOM 0 H ILE A 44 4.309 -2.619 -2.225 1.00 0.00 H new ATOM 0 HA ILE A 44 4.744 -0.645 -0.190 1.00 0.00 H new ATOM 0 HB ILE A 44 4.051 -3.543 -0.293 1.00 0.00 H new ATOM 0 HG12 ILE A 44 2.637 -1.138 0.895 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.347 -1.764 -0.716 1.00 0.00 H new ATOM 0 HG21 ILE A 44 3.946 -3.572 2.163 1.00 0.00 H new ATOM 0 HG22 ILE A 44 5.610 -3.363 1.566 1.00 0.00 H new ATOM 0 HG23 ILE A 44 4.714 -1.967 2.210 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.684 -2.656 0.883 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.699 -3.970 0.243 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.994 -3.334 1.879 1.00 0.00 H new ATOM 636 N PHE A 45 6.969 -3.062 -0.357 1.00 0.00 N ATOM 637 CA PHE A 45 8.356 -3.386 -0.071 1.00 0.00 C ATOM 638 C PHE A 45 9.294 -2.301 -0.605 1.00 0.00 C ATOM 639 O PHE A 45 10.199 -1.856 0.099 1.00 0.00 O ATOM 640 CB PHE A 45 8.664 -4.704 -0.784 1.00 0.00 C ATOM 641 CG PHE A 45 8.507 -5.942 0.103 1.00 0.00 C ATOM 642 CD1 PHE A 45 7.304 -6.222 0.672 1.00 0.00 C ATOM 643 CD2 PHE A 45 9.570 -6.760 0.322 1.00 0.00 C ATOM 644 CE1 PHE A 45 7.158 -7.371 1.494 1.00 0.00 C ATOM 645 CE2 PHE A 45 9.425 -7.909 1.144 1.00 0.00 C ATOM 646 CZ PHE A 45 8.222 -8.190 1.713 1.00 0.00 C ATOM 0 H PHE A 45 6.413 -3.842 -0.708 1.00 0.00 H new ATOM 0 HA PHE A 45 8.506 -3.461 1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 45 8.005 -4.801 -1.647 1.00 0.00 H new ATOM 0 HB3 PHE A 45 9.685 -4.669 -1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 45 6.460 -5.571 0.499 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.525 -6.536 -0.129 1.00 0.00 H new ATOM 0 HE1 PHE A 45 6.203 -7.594 1.945 1.00 0.00 H new ATOM 0 HE2 PHE A 45 10.270 -8.559 1.317 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.111 -9.063 2.339 1.00 0.00 H new ATOM 656 N SER A 46 9.045 -1.906 -1.845 1.00 0.00 N ATOM 657 CA SER A 46 9.855 -0.882 -2.481 1.00 0.00 C ATOM 658 C SER A 46 9.975 0.336 -1.563 1.00 0.00 C ATOM 659 O SER A 46 11.071 0.854 -1.353 1.00 0.00 O ATOM 660 CB SER A 46 9.264 -0.472 -3.832 1.00 0.00 C ATOM 661 OG SER A 46 10.212 -0.596 -4.889 1.00 0.00 O ATOM 0 H SER A 46 8.293 -2.277 -2.426 1.00 0.00 H new ATOM 0 HA SER A 46 10.848 -1.294 -2.659 1.00 0.00 H new ATOM 0 HB2 SER A 46 8.394 -1.092 -4.050 1.00 0.00 H new ATOM 0 HB3 SER A 46 8.915 0.559 -3.777 1.00 0.00 H new ATOM 0 HG SER A 46 9.796 -0.327 -5.735 1.00 0.00 H new