USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.593 F(o=-1.3,f=-0.59) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.0244 F(o=-1.8,f=-0.024) USER MOD Single : A 19 ASN : amide:sc= -1.21! C(o=-1.2!,f=-11!) USER MOD Single : A 20 SER OG : rot -23:sc= 0.0183 USER MOD Single : A 21 MET CE :methyl -176:sc= -3.51! (180deg=-3.72!) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0545 F(o=-1.2!,f=-0.054) USER MOD Single : A 29 ASN : amide:sc= -2.11! C(o=-2.1!,f=-3.1!) USER MOD Single : A 31 GLN :FLIP amide:sc= 0 F(o=-1,f=0) USER MOD Single : A 36 THR OG1 : rot -83:sc= -1.96! USER MOD Single : A 41 ASN : amide:sc= -0.0983 X(o=-0.098,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.381 1.484 -1.278 1.00 0.31 N ATOM 124 CA ARG A 10 8.444 1.217 -2.361 1.00 0.30 C ATOM 125 C ARG A 10 7.041 1.520 -1.876 1.00 0.21 C ATOM 126 O ARG A 10 6.215 2.094 -2.597 1.00 0.18 O ATOM 127 CB ARG A 10 8.518 -0.249 -2.812 1.00 0.39 C ATOM 128 CG ARG A 10 9.921 -0.724 -3.158 1.00 0.52 C ATOM 129 CD ARG A 10 10.523 0.058 -4.316 1.00 0.71 C ATOM 130 NE ARG A 10 11.839 -0.458 -4.686 1.00 1.28 N ATOM 131 CZ ARG A 10 12.784 0.247 -5.304 1.00 1.73 C ATOM 132 NH1 ARG A 10 12.560 1.503 -5.680 1.00 1.45 N ATOM 133 NH2 ARG A 10 13.951 -0.320 -5.574 1.00 2.74 N ATOM 0 HA ARG A 10 8.703 1.848 -3.211 1.00 0.30 H new ATOM 0 HB2 ARG A 10 8.117 -0.882 -2.020 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.876 -0.383 -3.683 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.563 -0.625 -2.282 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.892 -1.783 -3.413 1.00 0.52 H new ATOM 0 HD2 ARG A 10 9.856 0.006 -5.177 1.00 0.71 H new ATOM 0 HD3 ARG A 10 10.608 1.109 -4.041 1.00 0.71 H new ATOM 0 HE ARG A 10 12.049 -1.429 -4.454 1.00 1.28 H new ATOM 0 HH11 ARG A 10 11.656 1.937 -5.496 1.00 1.45 H new ATOM 0 HH12 ARG A 10 13.293 2.032 -6.153 1.00 1.45 H new ATOM 0 HH21 ARG A 10 14.120 -1.290 -5.309 1.00 2.74 H new ATOM 0 HH22 ARG A 10 14.680 0.214 -6.047 1.00 2.74 H new ATOM 147 N PHE A 11 6.800 1.154 -0.619 1.00 0.19 N ATOM 148 CA PHE A 11 5.505 1.341 0.005 1.00 0.17 C ATOM 149 C PHE A 11 5.160 2.811 0.044 1.00 0.15 C ATOM 150 O PHE A 11 4.103 3.191 -0.416 1.00 0.12 O ATOM 151 CB PHE A 11 5.477 0.767 1.431 1.00 0.22 C ATOM 152 CG PHE A 11 5.506 -0.743 1.510 1.00 0.21 C ATOM 153 CD1 PHE A 11 5.682 -1.504 0.362 1.00 0.56 C ATOM 154 CD2 PHE A 11 5.367 -1.402 2.725 1.00 0.44 C ATOM 155 CE1 PHE A 11 5.707 -2.884 0.425 1.00 0.56 C ATOM 156 CE2 PHE A 11 5.393 -2.780 2.790 1.00 0.46 C ATOM 157 CZ PHE A 11 5.551 -3.519 1.671 1.00 0.23 C ATOM 0 H PHE A 11 7.497 0.722 -0.012 1.00 0.19 H new ATOM 0 HA PHE A 11 4.767 0.804 -0.591 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.330 1.162 1.983 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.579 1.125 1.934 1.00 0.22 H new ATOM 0 HD1 PHE A 11 5.801 -1.011 -0.592 1.00 0.56 H new ATOM 0 HD2 PHE A 11 5.237 -0.828 3.631 1.00 0.44 H new ATOM 0 HE1 PHE A 11 5.845 -3.469 -0.472 1.00 0.56 H new ATOM 0 HE2 PHE A 11 5.286 -3.272 3.745 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.558 -4.597 1.732 1.00 0.23 H new ATOM 167 N GLN A 12 6.077 3.637 0.543 1.00 0.20 N ATOM 168 CA GLN A 12 5.824 5.069 0.684 1.00 0.22 C ATOM 169 C GLN A 12 5.426 5.697 -0.647 1.00 0.20 C ATOM 170 O GLN A 12 4.536 6.536 -0.689 1.00 0.21 O ATOM 171 CB GLN A 12 7.046 5.801 1.232 1.00 0.32 C ATOM 172 CG GLN A 12 6.775 7.271 1.506 1.00 0.36 C ATOM 173 CD GLN A 12 8.028 8.055 1.833 1.00 0.54 C ATOM 174 OE1 GLN A 12 8.997 7.518 2.369 1.00 1.14 O ATOM 175 NE2 GLN A 12 8.021 9.337 1.504 1.00 1.26 N ATOM 0 H GLN A 12 7.001 3.340 0.856 1.00 0.20 H new ATOM 0 HA GLN A 12 5.000 5.171 1.390 1.00 0.22 H new ATOM 0 HB2 GLN A 12 7.371 5.318 2.153 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.866 5.714 0.520 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.293 7.714 0.634 1.00 0.36 H new ATOM 0 HG3 GLN A 12 6.073 7.356 2.336 1.00 0.36 H new ATOM 0 HE21 GLN A 12 7.198 9.745 1.061 1.00 1.26 H new ATOM 0 HE22 GLN A 12 8.839 9.917 1.694 1.00 1.26 H new ATOM 184 N GLN A 13 6.067 5.275 -1.731 1.00 0.21 N ATOM 185 CA GLN A 13 5.756 5.825 -3.045 1.00 0.23 C ATOM 186 C GLN A 13 4.326 5.492 -3.406 1.00 0.19 C ATOM 187 O GLN A 13 3.550 6.350 -3.843 1.00 0.21 O ATOM 188 CB GLN A 13 6.724 5.298 -4.106 1.00 0.28 C ATOM 189 CG GLN A 13 8.150 5.749 -3.863 1.00 0.37 C ATOM 190 CD GLN A 13 8.217 7.230 -3.566 1.00 0.59 C ATOM 191 OE1 GLN A 13 8.051 7.579 -2.301 1.00 1.19 O flip ATOM 192 NE2 GLN A 13 8.396 8.052 -4.467 1.00 0.44 N flip ATOM 0 H GLN A 13 6.797 4.562 -1.727 1.00 0.21 H new ATOM 0 HA GLN A 13 5.871 6.908 -3.009 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.688 4.209 -4.118 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.401 5.639 -5.090 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.573 5.190 -3.029 1.00 0.37 H new ATOM 0 HG3 GLN A 13 8.759 5.524 -4.739 1.00 0.37 H new ATOM 0 HE21 GLN A 13 8.519 7.736 -5.429 1.00 0.44 H new ATOM 0 HE22 GLN A 13 8.421 9.048 -4.251 1.00 0.44 H new ATOM 201 N GLN A 14 3.962 4.252 -3.164 1.00 0.16 N ATOM 202 CA GLN A 14 2.590 3.840 -3.369 1.00 0.15 C ATOM 203 C GLN A 14 1.676 4.393 -2.273 1.00 0.13 C ATOM 204 O GLN A 14 0.461 4.466 -2.450 1.00 0.14 O ATOM 205 CB GLN A 14 2.469 2.327 -3.435 1.00 0.16 C ATOM 206 CG GLN A 14 2.764 1.746 -4.805 1.00 0.22 C ATOM 207 CD GLN A 14 4.240 1.677 -5.109 1.00 0.53 C ATOM 208 OE1 GLN A 14 4.825 2.613 -5.645 1.00 1.24 O ATOM 209 NE2 GLN A 14 4.841 0.550 -4.789 1.00 0.37 N ATOM 0 H GLN A 14 4.587 3.519 -2.829 1.00 0.16 H new ATOM 0 HA GLN A 14 2.271 4.251 -4.327 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.152 1.886 -2.709 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.460 2.040 -3.139 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.338 0.745 -4.869 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.270 2.351 -5.565 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.313 -0.201 -4.344 1.00 0.37 H new ATOM 0 HE22 GLN A 14 5.834 0.428 -4.986 1.00 0.37 H new ATOM 218 N LEU A 15 2.252 4.790 -1.144 1.00 0.13 N ATOM 219 CA LEU A 15 1.454 5.296 -0.037 1.00 0.13 C ATOM 220 C LEU A 15 1.033 6.718 -0.311 1.00 0.15 C ATOM 221 O LEU A 15 -0.071 7.108 0.043 1.00 0.17 O ATOM 222 CB LEU A 15 2.190 5.211 1.310 1.00 0.15 C ATOM 223 CG LEU A 15 2.462 3.790 1.806 1.00 0.14 C ATOM 224 CD1 LEU A 15 2.786 3.778 3.288 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.277 2.896 1.522 1.00 0.16 C ATOM 0 H LEU A 15 3.257 4.771 -0.973 1.00 0.13 H new ATOM 0 HA LEU A 15 0.573 4.660 0.041 1.00 0.13 H new ATOM 0 HB2 LEU A 15 3.140 5.738 1.222 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.602 5.737 2.063 1.00 0.15 H new ATOM 0 HG LEU A 15 3.329 3.408 1.267 1.00 0.14 H new ATOM 0 HD11 LEU A 15 2.974 2.754 3.611 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.672 4.385 3.472 1.00 0.20 H new ATOM 0 HD13 LEU A 15 1.944 4.186 3.848 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.487 1.889 1.881 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.396 3.287 2.031 1.00 0.16 H new ATOM 0 HD23 LEU A 15 1.092 2.867 0.448 1.00 0.16 H new ATOM 237 N GLU A 16 1.918 7.481 -0.945 1.00 0.16 N ATOM 238 CA GLU A 16 1.586 8.821 -1.411 1.00 0.19 C ATOM 239 C GLU A 16 0.627 8.730 -2.587 1.00 0.16 C ATOM 240 O GLU A 16 -0.193 9.618 -2.814 1.00 0.17 O ATOM 241 CB GLU A 16 2.845 9.571 -1.825 1.00 0.28 C ATOM 242 CG GLU A 16 3.938 9.514 -0.779 1.00 0.37 C ATOM 243 CD GLU A 16 5.179 10.280 -1.186 1.00 0.54 C ATOM 244 OE1 GLU A 16 6.034 9.708 -1.893 1.00 0.62 O ATOM 245 OE2 GLU A 16 5.304 11.462 -0.807 1.00 0.88 O ATOM 0 H GLU A 16 2.875 7.191 -1.148 1.00 0.16 H new ATOM 0 HA GLU A 16 1.110 9.368 -0.597 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.221 9.152 -2.758 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.592 10.613 -2.022 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.558 9.918 0.159 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.203 8.473 -0.593 1.00 0.37 H new ATOM 252 N GLN A 17 0.733 7.640 -3.327 1.00 0.15 N ATOM 253 CA GLN A 17 -0.191 7.373 -4.409 1.00 0.17 C ATOM 254 C GLN A 17 -1.593 7.127 -3.852 1.00 0.17 C ATOM 255 O GLN A 17 -2.550 7.770 -4.272 1.00 0.22 O ATOM 256 CB GLN A 17 0.279 6.170 -5.205 1.00 0.18 C ATOM 257 CG GLN A 17 -0.584 5.863 -6.421 1.00 0.27 C ATOM 258 CD GLN A 17 0.101 4.948 -7.420 1.00 0.27 C ATOM 259 OE1 GLN A 17 0.957 4.068 -6.934 1.00 0.37 O flip ATOM 260 NE2 GLN A 17 -0.136 5.040 -8.622 1.00 0.18 N flip ATOM 0 H GLN A 17 1.451 6.927 -3.196 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.226 8.239 -5.070 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.304 6.341 -5.533 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.294 5.297 -4.552 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.514 5.400 -6.092 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -0.850 6.797 -6.916 1.00 0.27 H new ATOM 0 HE21 GLN A 17 -0.804 5.733 -8.958 1.00 0.18 H new ATOM 0 HE22 GLN A 17 0.336 4.423 -9.283 1.00 0.18 H new ATOM 269 N LEU A 18 -1.708 6.219 -2.881 1.00 0.14 N ATOM 270 CA LEU A 18 -2.989 5.965 -2.225 1.00 0.14 C ATOM 271 C LEU A 18 -3.424 7.216 -1.502 1.00 0.13 C ATOM 272 O LEU A 18 -4.606 7.534 -1.408 1.00 0.15 O ATOM 273 CB LEU A 18 -2.885 4.835 -1.210 1.00 0.12 C ATOM 274 CG LEU A 18 -2.703 3.432 -1.759 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.513 2.495 -0.597 1.00 0.16 C ATOM 276 CD2 LEU A 18 -3.902 3.001 -2.589 1.00 0.17 C ATOM 0 H LEU A 18 -0.935 5.652 -2.534 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.710 5.679 -2.991 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -2.047 5.051 -0.547 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.787 4.845 -0.598 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.832 3.412 -2.414 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.380 1.478 -0.967 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.631 2.793 -0.030 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.390 2.534 0.049 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.739 1.992 -2.967 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.798 3.016 -1.969 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.030 3.686 -3.427 1.00 0.17 H new ATOM 288 N ASN A 19 -2.430 7.909 -0.991 1.00 0.13 N ATOM 289 CA ASN A 19 -2.608 9.188 -0.328 1.00 0.15 C ATOM 290 C ASN A 19 -3.374 10.143 -1.225 1.00 0.18 C ATOM 291 O ASN A 19 -4.198 10.934 -0.772 1.00 0.20 O ATOM 292 CB ASN A 19 -1.227 9.760 -0.023 1.00 0.17 C ATOM 293 CG ASN A 19 -1.239 10.879 0.991 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.134 10.631 2.192 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.340 12.109 0.516 1.00 0.25 N ATOM 0 H ASN A 19 -1.459 7.597 -1.024 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.176 9.054 0.593 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.585 8.958 0.342 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -0.784 10.126 -0.949 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.333 12.904 1.154 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.425 12.262 -0.489 1.00 0.25 H new ATOM 302 N SER A 20 -3.116 10.015 -2.510 1.00 0.21 N ATOM 303 CA SER A 20 -3.725 10.876 -3.518 1.00 0.26 C ATOM 304 C SER A 20 -5.074 10.303 -3.949 1.00 0.26 C ATOM 305 O SER A 20 -5.872 10.966 -4.607 1.00 0.34 O ATOM 306 CB SER A 20 -2.783 11.015 -4.724 1.00 0.36 C ATOM 307 OG SER A 20 -3.287 11.932 -5.681 1.00 0.66 O ATOM 0 H SER A 20 -2.480 9.314 -2.891 1.00 0.21 H new ATOM 0 HA SER A 20 -3.892 11.866 -3.093 1.00 0.26 H new ATOM 0 HB2 SER A 20 -1.802 11.347 -4.383 1.00 0.36 H new ATOM 0 HB3 SER A 20 -2.645 10.040 -5.192 1.00 0.36 H new ATOM 0 HG SER A 20 -4.259 12.009 -5.580 1.00 0.66 H new ATOM 313 N MET A 21 -5.316 9.067 -3.548 1.00 0.22 N ATOM 314 CA MET A 21 -6.540 8.358 -3.884 1.00 0.24 C ATOM 315 C MET A 21 -7.586 8.594 -2.808 1.00 0.25 C ATOM 316 O MET A 21 -8.736 8.170 -2.927 1.00 0.38 O ATOM 317 CB MET A 21 -6.242 6.861 -3.996 1.00 0.24 C ATOM 318 CG MET A 21 -5.163 6.531 -5.009 1.00 0.30 C ATOM 319 SD MET A 21 -5.798 5.681 -6.463 1.00 0.79 S ATOM 320 CE MET A 21 -6.483 4.212 -5.707 1.00 1.41 C ATOM 0 H MET A 21 -4.667 8.524 -2.978 1.00 0.22 H new ATOM 0 HA MET A 21 -6.922 8.726 -4.836 1.00 0.24 H new ATOM 0 HB2 MET A 21 -5.938 6.485 -3.019 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.158 6.336 -4.269 1.00 0.24 H new ATOM 0 HG2 MET A 21 -4.671 7.452 -5.320 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.405 5.909 -4.534 1.00 0.30 H new ATOM 0 HE1 MET A 21 -6.855 3.543 -6.483 1.00 1.41 H new ATOM 0 HE2 MET A 21 -5.709 3.705 -5.131 1.00 1.41 H new ATOM 0 HE3 MET A 21 -7.303 4.492 -5.046 1.00 1.41 H new ATOM 330 N GLY A 22 -7.168 9.274 -1.751 1.00 0.18 N ATOM 331 CA GLY A 22 -8.044 9.506 -0.628 1.00 0.18 C ATOM 332 C GLY A 22 -7.823 8.480 0.458 1.00 0.16 C ATOM 333 O GLY A 22 -8.648 8.313 1.350 1.00 0.19 O ATOM 0 H GLY A 22 -6.233 9.670 -1.653 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -7.871 10.505 -0.229 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.082 9.471 -0.960 1.00 0.18 H new ATOM 337 N PHE A 23 -6.699 7.787 0.366 1.00 0.14 N ATOM 338 CA PHE A 23 -6.311 6.800 1.353 1.00 0.14 C ATOM 339 C PHE A 23 -5.100 7.294 2.125 1.00 0.11 C ATOM 340 O PHE A 23 -3.988 7.333 1.605 1.00 0.11 O ATOM 341 CB PHE A 23 -6.016 5.469 0.671 1.00 0.16 C ATOM 342 CG PHE A 23 -7.256 4.742 0.250 1.00 0.21 C ATOM 343 CD1 PHE A 23 -8.025 4.061 1.179 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.656 4.744 -1.074 1.00 0.30 C ATOM 345 CE1 PHE A 23 -9.173 3.398 0.795 1.00 0.32 C ATOM 346 CE2 PHE A 23 -8.803 4.083 -1.465 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.561 3.408 -0.529 1.00 0.36 C ATOM 0 H PHE A 23 -6.031 7.895 -0.397 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.130 6.649 2.056 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.390 5.646 -0.204 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.444 4.837 1.350 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.723 4.049 2.216 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -7.065 5.268 -1.810 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.766 2.873 1.529 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -9.107 4.094 -2.501 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.457 2.888 -0.833 1.00 0.36 H new ATOM 357 N ILE A 24 -5.326 7.671 3.364 1.00 0.12 N ATOM 358 CA ILE A 24 -4.294 8.295 4.186 1.00 0.12 C ATOM 359 C ILE A 24 -4.138 7.580 5.509 1.00 0.15 C ATOM 360 O ILE A 24 -3.407 8.034 6.384 1.00 0.23 O ATOM 361 CB ILE A 24 -4.554 9.804 4.447 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.047 10.094 4.642 1.00 0.13 C ATOM 363 CG2 ILE A 24 -3.992 10.645 3.314 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.819 10.246 3.343 1.00 0.14 C ATOM 0 H ILE A 24 -6.224 7.558 3.835 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.371 8.210 3.612 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.042 10.072 5.371 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.491 9.287 5.225 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.156 11.007 5.227 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.183 11.699 3.514 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -2.917 10.480 3.237 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.471 10.360 2.377 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -7.867 10.449 3.564 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.403 11.072 2.767 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.742 9.325 2.764 1.00 0.14 H new ATOM 376 N ASN A 25 -4.799 6.444 5.646 1.00 0.18 N ATOM 377 CA ASN A 25 -4.556 5.595 6.781 1.00 0.21 C ATOM 378 C ASN A 25 -3.343 4.777 6.447 1.00 0.18 C ATOM 379 O ASN A 25 -3.465 3.688 5.890 1.00 0.17 O ATOM 380 CB ASN A 25 -5.727 4.661 7.099 1.00 0.28 C ATOM 381 CG ASN A 25 -5.973 4.552 8.594 1.00 1.19 C ATOM 382 OD1 ASN A 25 -5.281 3.634 9.251 1.00 1.80 O flip ATOM 383 ND2 ASN A 25 -6.774 5.292 9.156 1.00 1.84 N flip ATOM 0 H ASN A 25 -5.499 6.098 4.990 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.418 6.216 7.666 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -6.628 5.028 6.608 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -5.523 3.671 6.691 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -7.290 5.988 8.618 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -6.924 5.211 10.162 1.00 1.84 H new ATOM 390 N ARG A 26 -2.180 5.344 6.718 1.00 0.22 N ATOM 391 CA ARG A 26 -0.911 4.708 6.409 1.00 0.25 C ATOM 392 C ARG A 26 -0.951 3.243 6.769 1.00 0.23 C ATOM 393 O ARG A 26 -0.562 2.399 5.979 1.00 0.24 O ATOM 394 CB ARG A 26 0.199 5.372 7.192 1.00 0.45 C ATOM 395 CG ARG A 26 0.710 6.674 6.614 1.00 0.60 C ATOM 396 CD ARG A 26 1.211 6.511 5.192 1.00 0.51 C ATOM 397 NE ARG A 26 0.122 6.595 4.219 1.00 0.95 N ATOM 398 CZ ARG A 26 -0.297 7.750 3.690 1.00 1.10 C ATOM 399 NH1 ARG A 26 0.293 8.893 4.015 1.00 1.42 N ATOM 400 NH2 ARG A 26 -1.317 7.765 2.843 1.00 1.63 N ATOM 0 H ARG A 26 -2.089 6.259 7.159 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.728 4.812 5.339 1.00 0.25 H new ATOM 0 HB2 ARG A 26 -0.155 5.558 8.206 1.00 0.45 H new ATOM 0 HB3 ARG A 26 1.034 4.675 7.269 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.088 7.416 6.634 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.516 7.056 7.240 1.00 0.60 H new ATOM 0 HD2 ARG A 26 1.951 7.282 4.977 1.00 0.51 H new ATOM 0 HD3 ARG A 26 1.714 5.549 5.092 1.00 0.51 H new ATOM 0 HE ARG A 26 -0.340 5.732 3.930 1.00 0.95 H new ATOM 0 HH11 ARG A 26 1.072 8.896 4.673 1.00 1.42 H new ATOM 0 HH12 ARG A 26 -0.033 9.769 3.607 1.00 1.42 H new ATOM 0 HH21 ARG A 26 -1.785 6.894 2.593 1.00 1.63 H new ATOM 0 HH22 ARG A 26 -1.634 8.648 2.442 1.00 1.63 H new ATOM 414 N GLU A 27 -1.437 2.979 7.973 1.00 0.25 N ATOM 415 CA GLU A 27 -1.638 1.618 8.463 1.00 0.29 C ATOM 416 C GLU A 27 -2.285 0.734 7.396 1.00 0.24 C ATOM 417 O GLU A 27 -1.713 -0.266 6.988 1.00 0.26 O ATOM 418 CB GLU A 27 -2.519 1.629 9.708 1.00 0.42 C ATOM 419 CG GLU A 27 -2.073 2.628 10.762 1.00 0.79 C ATOM 420 CD GLU A 27 -2.960 2.615 11.987 1.00 1.58 C ATOM 421 OE1 GLU A 27 -4.168 2.917 11.853 1.00 2.44 O ATOM 422 OE2 GLU A 27 -2.452 2.307 13.085 1.00 1.79 O ATOM 0 H GLU A 27 -1.704 3.702 8.641 1.00 0.25 H new ATOM 0 HA GLU A 27 -0.658 1.208 8.709 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -3.544 1.856 9.415 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -2.527 0.631 10.146 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -1.048 2.405 11.058 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -2.070 3.629 10.331 1.00 0.79 H new ATOM 429 N ALA A 28 -3.453 1.142 6.907 1.00 0.22 N ATOM 430 CA ALA A 28 -4.214 0.331 5.969 1.00 0.21 C ATOM 431 C ALA A 28 -3.504 0.271 4.624 1.00 0.15 C ATOM 432 O ALA A 28 -3.349 -0.803 4.037 1.00 0.14 O ATOM 433 CB ALA A 28 -5.620 0.888 5.807 1.00 0.26 C ATOM 0 H ALA A 28 -3.891 2.031 7.147 1.00 0.22 H new ATOM 0 HA ALA A 28 -4.289 -0.682 6.365 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -6.177 0.271 5.102 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -6.126 0.884 6.772 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.566 1.909 5.430 1.00 0.26 H new ATOM 439 N ASN A 29 -3.081 1.440 4.156 1.00 0.14 N ATOM 440 CA ASN A 29 -2.331 1.571 2.916 1.00 0.10 C ATOM 441 C ASN A 29 -1.169 0.577 2.854 1.00 0.10 C ATOM 442 O ASN A 29 -1.168 -0.347 2.039 1.00 0.09 O ATOM 443 CB ASN A 29 -1.776 2.999 2.787 1.00 0.11 C ATOM 444 CG ASN A 29 -2.842 4.068 2.622 1.00 0.11 C ATOM 445 OD1 ASN A 29 -3.983 3.916 3.053 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.459 5.184 2.019 1.00 0.11 N ATOM 0 H ASN A 29 -3.251 2.327 4.630 1.00 0.14 H new ATOM 0 HA ASN A 29 -3.014 1.357 2.094 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.182 3.227 3.672 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.102 3.039 1.932 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.120 5.952 1.900 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.504 5.275 1.674 1.00 0.11 H new ATOM 453 N LEU A 30 -0.197 0.734 3.746 1.00 0.11 N ATOM 454 CA LEU A 30 1.028 -0.053 3.658 1.00 0.12 C ATOM 455 C LEU A 30 0.805 -1.497 4.064 1.00 0.11 C ATOM 456 O LEU A 30 1.495 -2.361 3.571 1.00 0.11 O ATOM 457 CB LEU A 30 2.189 0.577 4.452 1.00 0.17 C ATOM 458 CG LEU A 30 1.897 1.023 5.893 1.00 0.21 C ATOM 459 CD1 LEU A 30 1.752 -0.160 6.841 1.00 0.24 C ATOM 460 CD2 LEU A 30 2.994 1.956 6.384 1.00 0.27 C ATOM 0 H LEU A 30 -0.231 1.389 4.527 1.00 0.11 H new ATOM 0 HA LEU A 30 1.319 -0.048 2.608 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.007 -0.142 4.481 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.546 1.444 3.896 1.00 0.17 H new ATOM 0 HG LEU A 30 0.945 1.553 5.884 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.546 0.204 7.848 1.00 0.24 H new ATOM 0 HD12 LEU A 30 0.930 -0.794 6.509 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.676 -0.738 6.846 1.00 0.24 H new ATOM 0 HD21 LEU A 30 2.777 2.266 7.406 1.00 0.27 H new ATOM 0 HD22 LEU A 30 3.952 1.437 6.358 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.040 2.834 5.740 1.00 0.27 H new ATOM 472 N GLN A 31 -0.166 -1.765 4.936 1.00 0.11 N ATOM 473 CA GLN A 31 -0.501 -3.145 5.291 1.00 0.13 C ATOM 474 C GLN A 31 -0.930 -3.900 4.052 1.00 0.09 C ATOM 475 O GLN A 31 -0.596 -5.075 3.858 1.00 0.09 O ATOM 476 CB GLN A 31 -1.625 -3.187 6.313 1.00 0.20 C ATOM 477 CG GLN A 31 -1.158 -3.054 7.748 1.00 0.30 C ATOM 478 CD GLN A 31 -2.323 -2.916 8.703 1.00 1.19 C ATOM 479 OE1 GLN A 31 -3.459 -3.487 8.328 1.00 1.52 O flip ATOM 480 NE2 GLN A 31 -2.209 -2.304 9.764 1.00 2.18 N flip ATOM 0 H GLN A 31 -0.729 -1.055 5.405 1.00 0.11 H new ATOM 0 HA GLN A 31 0.385 -3.609 5.725 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -2.330 -2.385 6.095 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -2.167 -4.126 6.204 1.00 0.20 H new ATOM 0 HG2 GLN A 31 -0.565 -3.927 8.021 1.00 0.30 H new ATOM 0 HG3 GLN A 31 -0.507 -2.185 7.840 1.00 0.30 H new ATOM 0 HE21 GLN A 31 -1.316 -1.879 10.014 1.00 2.18 H new ATOM 0 HE22 GLN A 31 -3.007 -2.221 10.393 1.00 2.18 H new ATOM 489 N ALA A 32 -1.633 -3.187 3.198 1.00 0.09 N ATOM 490 CA ALA A 32 -2.114 -3.751 1.951 1.00 0.09 C ATOM 491 C ALA A 32 -0.940 -3.934 1.013 1.00 0.06 C ATOM 492 O ALA A 32 -0.892 -4.874 0.214 1.00 0.08 O ATOM 493 CB ALA A 32 -3.175 -2.856 1.333 1.00 0.12 C ATOM 0 H ALA A 32 -1.886 -2.210 3.344 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.576 -4.720 2.140 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.523 -3.296 0.399 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -4.014 -2.757 2.022 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.750 -1.872 1.134 1.00 0.12 H new ATOM 499 N LEU A 33 0.032 -3.047 1.147 1.00 0.05 N ATOM 500 CA LEU A 33 1.249 -3.143 0.375 1.00 0.08 C ATOM 501 C LEU A 33 2.192 -4.174 0.965 1.00 0.09 C ATOM 502 O LEU A 33 3.088 -4.642 0.287 1.00 0.12 O ATOM 503 CB LEU A 33 1.949 -1.799 0.271 1.00 0.11 C ATOM 504 CG LEU A 33 1.452 -0.905 -0.858 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.409 0.089 -0.388 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.616 -0.192 -1.489 1.00 0.20 C ATOM 0 H LEU A 33 -0.003 -2.253 1.786 1.00 0.05 H new ATOM 0 HA LEU A 33 0.967 -3.462 -0.629 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.828 -1.268 1.215 1.00 0.11 H new ATOM 0 HB3 LEU A 33 3.017 -1.971 0.136 1.00 0.11 H new ATOM 0 HG LEU A 33 0.969 -1.542 -1.599 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.086 0.703 -1.229 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.448 -0.448 0.019 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.837 0.728 0.384 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.257 0.447 -2.296 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.118 0.419 -0.739 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.317 -0.924 -1.890 1.00 0.20 H new ATOM 518 N ILE A 34 1.998 -4.519 2.228 1.00 0.08 N ATOM 519 CA ILE A 34 2.765 -5.592 2.838 1.00 0.11 C ATOM 520 C ILE A 34 2.306 -6.915 2.252 1.00 0.11 C ATOM 521 O ILE A 34 3.114 -7.766 1.879 1.00 0.19 O ATOM 522 CB ILE A 34 2.603 -5.634 4.377 1.00 0.16 C ATOM 523 CG1 ILE A 34 2.995 -4.293 5.006 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.428 -6.770 4.968 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.044 -4.311 6.519 1.00 0.34 C ATOM 0 H ILE A 34 1.320 -4.074 2.847 1.00 0.08 H new ATOM 0 HA ILE A 34 3.819 -5.411 2.626 1.00 0.11 H new ATOM 0 HB ILE A 34 1.553 -5.816 4.605 1.00 0.16 H new ATOM 0 HG12 ILE A 34 3.972 -3.997 4.625 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.284 -3.532 4.685 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.303 -6.785 6.051 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.092 -7.719 4.550 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.480 -6.619 4.726 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.329 -3.325 6.886 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.062 -4.574 6.912 1.00 0.34 H new ATOM 0 HD13 ILE A 34 3.777 -5.047 6.851 1.00 0.34 H new ATOM 537 N ALA A 35 0.991 -7.059 2.143 1.00 0.11 N ATOM 538 CA ALA A 35 0.401 -8.256 1.578 1.00 0.14 C ATOM 539 C ALA A 35 0.702 -8.371 0.086 1.00 0.12 C ATOM 540 O ALA A 35 0.755 -9.474 -0.457 1.00 0.19 O ATOM 541 CB ALA A 35 -1.098 -8.263 1.828 1.00 0.23 C ATOM 0 H ALA A 35 0.315 -6.356 2.441 1.00 0.11 H new ATOM 0 HA ALA A 35 0.845 -9.122 2.069 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.534 -9.166 1.400 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.288 -8.241 2.901 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.549 -7.387 1.362 1.00 0.23 H new ATOM 547 N THR A 36 0.910 -7.235 -0.576 1.00 0.12 N ATOM 548 CA THR A 36 1.162 -7.238 -2.014 1.00 0.14 C ATOM 549 C THR A 36 2.641 -7.063 -2.349 1.00 0.14 C ATOM 550 O THR A 36 3.072 -7.393 -3.451 1.00 0.17 O ATOM 551 CB THR A 36 0.380 -6.112 -2.700 1.00 0.16 C ATOM 552 OG1 THR A 36 0.713 -4.852 -2.104 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.104 -6.343 -2.573 1.00 0.17 C ATOM 0 H THR A 36 0.909 -6.311 -0.145 1.00 0.12 H new ATOM 0 HA THR A 36 0.835 -8.212 -2.378 1.00 0.14 H new ATOM 0 HB THR A 36 0.650 -6.102 -3.756 1.00 0.16 H new ATOM 0 HG1 THR A 36 0.172 -4.718 -1.298 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.642 -5.533 -3.066 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.366 -7.291 -3.042 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.379 -6.372 -1.519 1.00 0.17 H new ATOM 561 N GLY A 37 3.413 -6.548 -1.398 1.00 0.14 N ATOM 562 CA GLY A 37 4.816 -6.266 -1.643 1.00 0.17 C ATOM 563 C GLY A 37 5.010 -5.059 -2.546 1.00 0.20 C ATOM 564 O GLY A 37 6.023 -4.959 -3.238 1.00 0.29 O ATOM 0 H GLY A 37 3.090 -6.320 -0.458 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.321 -6.092 -0.693 1.00 0.17 H new ATOM 0 HA3 GLY A 37 5.286 -7.138 -2.099 1.00 0.17 H new ATOM 568 N GLY A 38 4.037 -4.142 -2.550 1.00 0.17 N ATOM 569 CA GLY A 38 4.155 -2.944 -3.354 1.00 0.25 C ATOM 570 C GLY A 38 3.409 -3.076 -4.649 1.00 0.21 C ATOM 571 O GLY A 38 3.635 -2.317 -5.594 1.00 0.37 O ATOM 0 H GLY A 38 3.174 -4.213 -2.010 1.00 0.17 H new ATOM 0 HA2 GLY A 38 3.770 -2.091 -2.796 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.207 -2.743 -3.557 1.00 0.25 H new ATOM 575 N ASP A 39 2.496 -4.027 -4.673 1.00 0.11 N ATOM 576 CA ASP A 39 1.586 -4.163 -5.790 1.00 0.14 C ATOM 577 C ASP A 39 0.345 -3.405 -5.420 1.00 0.13 C ATOM 578 O ASP A 39 -0.581 -3.938 -4.809 1.00 0.16 O ATOM 579 CB ASP A 39 1.239 -5.619 -6.108 1.00 0.20 C ATOM 580 CG ASP A 39 0.323 -5.721 -7.314 1.00 0.28 C ATOM 581 OD1 ASP A 39 0.832 -5.818 -8.449 1.00 0.64 O ATOM 582 OD2 ASP A 39 -0.909 -5.726 -7.127 1.00 0.52 O ATOM 0 H ASP A 39 2.366 -4.716 -3.932 1.00 0.11 H new ATOM 0 HA ASP A 39 2.058 -3.771 -6.691 1.00 0.14 H new ATOM 0 HB2 ASP A 39 2.155 -6.180 -6.297 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.757 -6.077 -5.244 1.00 0.20 H new ATOM 587 N ILE A 40 0.362 -2.134 -5.735 1.00 0.15 N ATOM 588 CA ILE A 40 -0.617 -1.238 -5.198 1.00 0.17 C ATOM 589 C ILE A 40 -1.992 -1.530 -5.772 1.00 0.19 C ATOM 590 O ILE A 40 -2.997 -1.237 -5.143 1.00 0.22 O ATOM 591 CB ILE A 40 -0.214 0.218 -5.429 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.741 1.054 -4.269 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.706 0.729 -6.778 1.00 0.29 C ATOM 594 CD1 ILE A 40 -0.907 2.523 -4.581 1.00 0.52 C ATOM 0 H ILE A 40 1.043 -1.702 -6.359 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.667 -1.398 -4.121 1.00 0.17 H new ATOM 0 HB ILE A 40 0.873 0.298 -5.461 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -1.704 0.651 -3.955 1.00 0.25 H new ATOM 0 HG13 ILE A 40 -0.061 0.949 -3.424 1.00 0.25 H new ATOM 0 HG21 ILE A 40 -0.401 1.767 -6.907 1.00 0.29 H new ATOM 0 HG22 ILE A 40 -0.276 0.123 -7.575 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.793 0.663 -6.818 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -1.286 3.041 -3.700 1.00 0.52 H new ATOM 0 HD12 ILE A 40 0.057 2.946 -4.864 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -1.612 2.643 -5.404 1.00 0.52 H new ATOM 606 N ASN A 41 -2.018 -2.143 -6.949 1.00 0.19 N ATOM 607 CA ASN A 41 -3.257 -2.613 -7.560 1.00 0.26 C ATOM 608 C ASN A 41 -4.014 -3.477 -6.578 1.00 0.24 C ATOM 609 O ASN A 41 -5.160 -3.197 -6.234 1.00 0.26 O ATOM 610 CB ASN A 41 -2.961 -3.460 -8.798 1.00 0.33 C ATOM 611 CG ASN A 41 -2.068 -2.762 -9.793 1.00 0.68 C ATOM 612 OD1 ASN A 41 -2.183 -1.559 -10.013 1.00 1.29 O ATOM 613 ND2 ASN A 41 -1.149 -3.511 -10.374 1.00 0.64 N ATOM 0 H ASN A 41 -1.184 -2.328 -7.506 1.00 0.19 H new ATOM 0 HA ASN A 41 -3.846 -1.740 -7.841 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -2.490 -4.393 -8.488 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -3.901 -3.723 -9.284 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -0.496 -3.094 -11.037 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -1.092 -4.507 -10.159 1.00 0.64 H new ATOM 620 N ALA A 42 -3.351 -4.528 -6.120 1.00 0.22 N ATOM 621 CA ALA A 42 -3.949 -5.460 -5.188 1.00 0.22 C ATOM 622 C ALA A 42 -4.076 -4.842 -3.799 1.00 0.22 C ATOM 623 O ALA A 42 -4.876 -5.301 -2.987 1.00 0.29 O ATOM 624 CB ALA A 42 -3.149 -6.746 -5.154 1.00 0.22 C ATOM 0 H ALA A 42 -2.392 -4.754 -6.383 1.00 0.22 H new ATOM 0 HA ALA A 42 -4.958 -5.695 -5.528 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.607 -7.441 -4.450 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.136 -7.193 -6.148 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.128 -6.531 -4.839 1.00 0.22 H new ATOM 630 N ALA A 43 -3.264 -3.822 -3.515 1.00 0.17 N ATOM 631 CA ALA A 43 -3.464 -3.008 -2.322 1.00 0.19 C ATOM 632 C ALA A 43 -4.859 -2.376 -2.329 1.00 0.22 C ATOM 633 O ALA A 43 -5.585 -2.463 -1.343 1.00 0.24 O ATOM 634 CB ALA A 43 -2.395 -1.933 -2.214 1.00 0.19 C ATOM 0 H ALA A 43 -2.469 -3.544 -4.091 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.383 -3.659 -1.451 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.566 -1.339 -1.316 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.412 -2.401 -2.158 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.439 -1.287 -3.091 1.00 0.19 H new ATOM 640 N ILE A 44 -5.248 -1.759 -3.449 1.00 0.24 N ATOM 641 CA ILE A 44 -6.590 -1.169 -3.549 1.00 0.28 C ATOM 642 C ILE A 44 -7.649 -2.252 -3.623 1.00 0.32 C ATOM 643 O ILE A 44 -8.758 -2.077 -3.133 1.00 0.38 O ATOM 644 CB ILE A 44 -6.785 -0.233 -4.756 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.481 -0.043 -5.506 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.338 1.105 -4.285 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.548 0.972 -6.622 1.00 0.36 C ATOM 0 H ILE A 44 -4.669 -1.655 -4.283 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.694 -0.569 -2.645 1.00 0.28 H new ATOM 0 HB ILE A 44 -7.500 -0.687 -5.442 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.710 0.262 -4.799 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -5.171 -1.002 -5.921 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.474 1.764 -5.142 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -8.297 0.949 -3.791 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -6.639 1.561 -3.584 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.574 1.046 -7.106 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -6.293 0.660 -7.353 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.825 1.944 -6.214 1.00 0.36 H new ATOM 659 N GLU A 45 -7.301 -3.371 -4.243 1.00 0.31 N ATOM 660 CA GLU A 45 -8.192 -4.524 -4.275 1.00 0.39 C ATOM 661 C GLU A 45 -8.455 -5.021 -2.861 1.00 0.35 C ATOM 662 O GLU A 45 -9.448 -5.692 -2.600 1.00 0.41 O ATOM 663 CB GLU A 45 -7.592 -5.653 -5.114 1.00 0.51 C ATOM 664 CG GLU A 45 -7.393 -5.294 -6.577 1.00 1.14 C ATOM 665 CD GLU A 45 -8.691 -5.207 -7.349 1.00 1.68 C ATOM 666 OE1 GLU A 45 -9.428 -4.220 -7.157 1.00 2.35 O ATOM 667 OE2 GLU A 45 -8.990 -6.125 -8.136 1.00 2.01 O ATOM 0 H GLU A 45 -6.414 -3.506 -4.728 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.132 -4.214 -4.731 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -6.631 -5.939 -4.686 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -8.242 -6.525 -5.049 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -6.873 -4.338 -6.643 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -6.749 -6.040 -7.043 1.00 1.14 H new ATOM 674 N ARG A 46 -7.545 -4.696 -1.953 1.00 0.29 N ATOM 675 CA ARG A 46 -7.730 -5.025 -0.544 1.00 0.30 C ATOM 676 C ARG A 46 -8.476 -3.918 0.186 1.00 0.30 C ATOM 677 O ARG A 46 -9.383 -4.186 0.959 1.00 0.38 O ATOM 678 CB ARG A 46 -6.396 -5.306 0.143 1.00 0.37 C ATOM 679 CG ARG A 46 -5.862 -6.701 -0.137 1.00 0.47 C ATOM 680 CD ARG A 46 -4.552 -6.966 0.587 1.00 0.53 C ATOM 681 NE ARG A 46 -4.164 -8.377 0.519 1.00 1.35 N ATOM 682 CZ ARG A 46 -3.524 -8.928 -0.509 1.00 1.50 C ATOM 683 NH1 ARG A 46 -3.327 -8.241 -1.626 1.00 1.48 N ATOM 684 NH2 ARG A 46 -3.108 -10.180 -0.429 1.00 2.47 N ATOM 0 H ARG A 46 -6.675 -4.207 -2.164 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.332 -5.933 -0.501 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.663 -4.570 -0.187 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.514 -5.178 1.219 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -6.602 -7.441 0.170 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -5.714 -6.824 -1.210 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.765 -6.352 0.149 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -4.647 -6.666 1.631 1.00 0.53 H new ATOM 0 HE ARG A 46 -4.400 -8.975 1.311 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -3.667 -7.282 -1.702 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -2.835 -8.671 -2.409 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -3.278 -10.721 0.419 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -2.617 -10.606 -1.215 1.00 2.47 H new ATOM 698 N LEU A 47 -8.094 -2.672 -0.061 1.00 0.27 N ATOM 699 CA LEU A 47 -8.739 -1.536 0.598 1.00 0.28 C ATOM 700 C LEU A 47 -10.218 -1.437 0.232 1.00 0.36 C ATOM 701 O LEU A 47 -11.052 -1.091 1.066 1.00 0.45 O ATOM 702 CB LEU A 47 -8.028 -0.237 0.227 1.00 0.27 C ATOM 703 CG LEU A 47 -6.591 -0.126 0.725 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.907 1.055 0.075 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.558 0.013 2.237 1.00 0.26 C ATOM 0 H LEU A 47 -7.347 -2.420 -0.708 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.667 -1.697 1.674 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -8.030 -0.136 -0.858 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.601 0.600 0.626 1.00 0.27 H new ATOM 0 HG LEU A 47 -6.058 -1.037 0.453 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.881 1.126 0.437 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -5.902 0.922 -1.007 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -6.444 1.970 0.326 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -5.524 0.091 2.573 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -7.104 0.909 2.532 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -7.023 -0.861 2.693 1.00 0.26 H new