USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=8 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 Set 1.1: A 25 ASN :FLIP amide:sc= -1.45 F(o=-2.7!,f=-0.89) USER MOD Set 1.2: A 29 ASN : amide:sc= 0.562 K(o=-0.89,f=-6.1!) USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-0.78,f=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.263 F(o=-1.4,f=-0.26) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.398 F(o=-3.1!,f=-0.4) USER MOD Single : A 19 ASN : amide:sc= -1.93! C(o=-1.9!,f=-6.2!) USER MOD Single : A 20 SER OG : rot -27:sc= 0.0829 USER MOD Single : A 21 MET CE :methyl 175:sc= -2.42 (180deg=-2.56) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.0315 F(o=-1.5!,f=-0.032) USER MOD Single : A 36 THR OG1 : rot 160:sc= 0.195 USER MOD Single : A 41 ASN : amide:sc= -0.29 X(o=-0.29,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.374 1.394 -1.020 1.00 0.31 N ATOM 124 CA ARG A 10 8.423 1.196 -2.105 1.00 0.30 C ATOM 125 C ARG A 10 7.018 1.532 -1.637 1.00 0.21 C ATOM 126 O ARG A 10 6.235 2.171 -2.354 1.00 0.18 O ATOM 127 CB ARG A 10 8.483 -0.252 -2.597 1.00 0.39 C ATOM 128 CG ARG A 10 9.888 -0.669 -2.996 1.00 0.52 C ATOM 129 CD ARG A 10 10.408 0.196 -4.133 1.00 0.71 C ATOM 130 NE ARG A 10 11.791 -0.115 -4.484 1.00 1.28 N ATOM 131 CZ ARG A 10 12.595 0.722 -5.139 1.00 1.73 C ATOM 132 NH1 ARG A 10 12.165 1.931 -5.483 1.00 1.45 N ATOM 133 NH2 ARG A 10 13.833 0.356 -5.443 1.00 2.74 N ATOM 0 HA ARG A 10 8.685 1.859 -2.929 1.00 0.30 H new ATOM 0 HB2 ARG A 10 8.119 -0.915 -1.812 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.815 -0.371 -3.450 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.554 -0.587 -2.137 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.888 -1.716 -3.300 1.00 0.52 H new ATOM 0 HD2 ARG A 10 9.774 0.058 -5.009 1.00 0.71 H new ATOM 0 HD3 ARG A 10 10.336 1.246 -3.849 1.00 0.71 H new ATOM 0 HE ARG A 10 12.163 -1.025 -4.212 1.00 1.28 H new ATOM 0 HH11 ARG A 10 11.216 2.222 -5.246 1.00 1.45 H new ATOM 0 HH12 ARG A 10 12.783 2.569 -5.984 1.00 1.45 H new ATOM 0 HH21 ARG A 10 14.172 -0.568 -5.175 1.00 2.74 H new ATOM 0 HH22 ARG A 10 14.446 0.999 -5.944 1.00 2.74 H new ATOM 147 N PHE A 11 6.722 1.136 -0.406 1.00 0.19 N ATOM 148 CA PHE A 11 5.403 1.337 0.155 1.00 0.17 C ATOM 149 C PHE A 11 5.082 2.809 0.224 1.00 0.15 C ATOM 150 O PHE A 11 4.095 3.232 -0.338 1.00 0.12 O ATOM 151 CB PHE A 11 5.285 0.723 1.550 1.00 0.22 C ATOM 152 CG PHE A 11 5.370 -0.775 1.575 1.00 0.21 C ATOM 153 CD1 PHE A 11 5.373 -1.509 0.400 1.00 0.56 C ATOM 154 CD2 PHE A 11 5.457 -1.448 2.781 1.00 0.44 C ATOM 155 CE1 PHE A 11 5.446 -2.884 0.427 1.00 0.56 C ATOM 156 CE2 PHE A 11 5.527 -2.824 2.815 1.00 0.46 C ATOM 157 CZ PHE A 11 5.528 -3.543 1.636 1.00 0.23 C ATOM 0 H PHE A 11 7.382 0.674 0.219 1.00 0.19 H new ATOM 0 HA PHE A 11 4.690 0.837 -0.500 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.074 1.131 2.181 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.336 1.029 1.990 1.00 0.22 H new ATOM 0 HD1 PHE A 11 5.317 -0.996 -0.549 1.00 0.56 H new ATOM 0 HD2 PHE A 11 5.470 -0.889 3.705 1.00 0.44 H new ATOM 0 HE1 PHE A 11 5.439 -3.445 -0.496 1.00 0.56 H new ATOM 0 HE2 PHE A 11 5.581 -3.339 3.763 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.593 -4.621 1.661 1.00 0.23 H new ATOM 167 N GLN A 12 5.952 3.590 0.866 1.00 0.20 N ATOM 168 CA GLN A 12 5.692 5.010 1.083 1.00 0.22 C ATOM 169 C GLN A 12 5.418 5.737 -0.233 1.00 0.20 C ATOM 170 O GLN A 12 4.581 6.634 -0.286 1.00 0.21 O ATOM 171 CB GLN A 12 6.862 5.669 1.809 1.00 0.32 C ATOM 172 CG GLN A 12 6.594 7.109 2.221 1.00 0.36 C ATOM 173 CD GLN A 12 7.809 7.787 2.825 1.00 0.54 C ATOM 174 OE1 GLN A 12 8.657 7.015 3.487 1.00 1.14 O flip ATOM 175 NE2 GLN A 12 7.980 9.000 2.706 1.00 1.26 N flip ATOM 0 H GLN A 12 6.841 3.262 1.244 1.00 0.20 H new ATOM 0 HA GLN A 12 4.800 5.086 1.705 1.00 0.22 H new ATOM 0 HB2 GLN A 12 7.102 5.085 2.697 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.740 5.643 1.163 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.264 7.675 1.350 1.00 0.36 H new ATOM 0 HG3 GLN A 12 5.777 7.129 2.942 1.00 0.36 H new ATOM 0 HE21 GLN A 12 7.304 9.562 2.188 1.00 1.26 H new ATOM 0 HE22 GLN A 12 8.797 9.443 3.125 1.00 1.26 H new ATOM 184 N GLN A 13 6.101 5.328 -1.300 1.00 0.21 N ATOM 185 CA GLN A 13 5.898 5.941 -2.609 1.00 0.23 C ATOM 186 C GLN A 13 4.485 5.665 -3.076 1.00 0.19 C ATOM 187 O GLN A 13 3.736 6.578 -3.452 1.00 0.21 O ATOM 188 CB GLN A 13 6.914 5.411 -3.625 1.00 0.28 C ATOM 189 CG GLN A 13 8.353 5.638 -3.199 1.00 0.37 C ATOM 190 CD GLN A 13 8.592 7.068 -2.758 1.00 0.59 C ATOM 191 OE1 GLN A 13 8.310 7.340 -1.491 1.00 1.19 O flip ATOM 192 NE2 GLN A 13 9.003 7.918 -3.548 1.00 0.44 N flip ATOM 0 H GLN A 13 6.795 4.580 -1.284 1.00 0.21 H new ATOM 0 HA GLN A 13 6.047 7.017 -2.524 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.749 4.344 -3.773 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.745 5.896 -4.586 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.601 4.960 -2.383 1.00 0.37 H new ATOM 0 HG3 GLN A 13 9.019 5.397 -4.027 1.00 0.37 H new ATOM 0 HE21 GLN A 13 9.206 7.661 -4.514 1.00 0.44 H new ATOM 0 HE22 GLN A 13 9.140 8.880 -3.237 1.00 0.44 H new ATOM 201 N GLN A 14 4.105 4.401 -3.000 1.00 0.16 N ATOM 202 CA GLN A 14 2.741 4.020 -3.300 1.00 0.15 C ATOM 203 C GLN A 14 1.777 4.546 -2.235 1.00 0.13 C ATOM 204 O GLN A 14 0.577 4.647 -2.473 1.00 0.14 O ATOM 205 CB GLN A 14 2.601 2.509 -3.448 1.00 0.16 C ATOM 206 CG GLN A 14 2.979 1.988 -4.830 1.00 0.22 C ATOM 207 CD GLN A 14 4.470 1.805 -5.015 1.00 0.53 C ATOM 208 OE1 GLN A 14 5.181 2.727 -5.410 1.00 1.24 O ATOM 209 NE2 GLN A 14 4.940 0.597 -4.753 1.00 0.37 N ATOM 0 H GLN A 14 4.717 3.629 -2.735 1.00 0.16 H new ATOM 0 HA GLN A 14 2.480 4.475 -4.255 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.228 2.021 -2.702 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.571 2.226 -3.233 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.479 1.034 -5.000 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.609 2.681 -5.585 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.310 -0.136 -4.427 1.00 0.37 H new ATOM 0 HE22 GLN A 14 5.933 0.398 -4.877 1.00 0.37 H new ATOM 218 N LEU A 15 2.295 4.894 -1.060 1.00 0.13 N ATOM 219 CA LEU A 15 1.442 5.379 0.015 1.00 0.13 C ATOM 220 C LEU A 15 1.025 6.802 -0.257 1.00 0.15 C ATOM 221 O LEU A 15 -0.089 7.189 0.060 1.00 0.17 O ATOM 222 CB LEU A 15 2.118 5.298 1.383 1.00 0.15 C ATOM 223 CG LEU A 15 2.427 3.890 1.875 1.00 0.14 C ATOM 224 CD1 LEU A 15 2.630 3.880 3.375 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.334 2.917 1.477 1.00 0.16 C ATOM 0 H LEU A 15 3.288 4.849 -0.832 1.00 0.13 H new ATOM 0 HA LEU A 15 0.567 4.730 0.043 1.00 0.13 H new ATOM 0 HB2 LEU A 15 3.049 5.864 1.344 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.477 5.789 2.116 1.00 0.15 H new ATOM 0 HG LEU A 15 3.353 3.566 1.400 1.00 0.14 H new ATOM 0 HD11 LEU A 15 2.850 2.865 3.706 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.463 4.534 3.634 1.00 0.20 H new ATOM 0 HD13 LEU A 15 1.724 4.234 3.867 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.583 1.921 1.842 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.387 3.236 1.911 1.00 0.16 H new ATOM 0 HD23 LEU A 15 1.246 2.894 0.391 1.00 0.16 H new ATOM 237 N GLU A 16 1.932 7.570 -0.842 1.00 0.16 N ATOM 238 CA GLU A 16 1.614 8.916 -1.291 1.00 0.19 C ATOM 239 C GLU A 16 0.720 8.840 -2.516 1.00 0.16 C ATOM 240 O GLU A 16 -0.072 9.741 -2.792 1.00 0.17 O ATOM 241 CB GLU A 16 2.894 9.686 -1.600 1.00 0.28 C ATOM 242 CG GLU A 16 3.876 9.655 -0.448 1.00 0.37 C ATOM 243 CD GLU A 16 5.101 10.512 -0.688 1.00 0.54 C ATOM 244 OE1 GLU A 16 5.033 11.733 -0.436 1.00 0.88 O ATOM 245 OE2 GLU A 16 6.138 9.973 -1.118 1.00 0.62 O ATOM 0 H GLU A 16 2.895 7.283 -1.017 1.00 0.16 H new ATOM 0 HA GLU A 16 1.085 9.448 -0.500 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.365 9.263 -2.487 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.645 10.721 -1.834 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.374 9.994 0.458 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.189 8.626 -0.273 1.00 0.37 H new ATOM 252 N GLN A 17 0.829 7.735 -3.230 1.00 0.15 N ATOM 253 CA GLN A 17 -0.041 7.480 -4.361 1.00 0.17 C ATOM 254 C GLN A 17 -1.473 7.199 -3.887 1.00 0.17 C ATOM 255 O GLN A 17 -2.426 7.767 -4.418 1.00 0.22 O ATOM 256 CB GLN A 17 0.485 6.306 -5.157 1.00 0.18 C ATOM 257 CG GLN A 17 -0.229 6.099 -6.483 1.00 0.27 C ATOM 258 CD GLN A 17 0.486 5.112 -7.390 1.00 0.27 C ATOM 259 OE1 GLN A 17 1.154 4.131 -6.802 1.00 0.37 O flip ATOM 260 NE2 GLN A 17 0.436 5.227 -8.613 1.00 0.18 N flip ATOM 0 H GLN A 17 1.512 7.000 -3.046 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.058 8.365 -4.997 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.548 6.453 -5.346 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.390 5.400 -4.558 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.242 5.743 -6.293 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -0.319 7.057 -6.995 1.00 0.27 H new ATOM 0 HE21 GLN A 17 -0.088 5.995 -9.032 1.00 0.18 H new ATOM 0 HE22 GLN A 17 0.919 4.554 -9.209 1.00 0.18 H new ATOM 269 N LEU A 18 -1.623 6.347 -2.869 1.00 0.14 N ATOM 270 CA LEU A 18 -2.947 6.067 -2.307 1.00 0.14 C ATOM 271 C LEU A 18 -3.426 7.301 -1.589 1.00 0.13 C ATOM 272 O LEU A 18 -4.614 7.604 -1.536 1.00 0.15 O ATOM 273 CB LEU A 18 -2.912 4.920 -1.306 1.00 0.12 C ATOM 274 CG LEU A 18 -2.768 3.517 -1.867 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.526 2.574 -0.716 1.00 0.16 C ATOM 276 CD2 LEU A 18 -4.020 3.099 -2.615 1.00 0.17 C ATOM 0 H LEU A 18 -0.856 5.845 -2.422 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.610 5.787 -3.125 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -2.085 5.096 -0.619 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.829 4.957 -0.717 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.935 3.491 -2.569 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.419 1.558 -1.095 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.615 2.864 -0.193 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.369 2.617 -0.027 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.890 2.090 -3.007 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.873 3.118 -1.936 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.198 3.788 -3.440 1.00 0.17 H new ATOM 288 N ASN A 19 -2.457 7.988 -1.024 1.00 0.13 N ATOM 289 CA ASN A 19 -2.651 9.278 -0.385 1.00 0.15 C ATOM 290 C ASN A 19 -3.376 10.225 -1.327 1.00 0.18 C ATOM 291 O ASN A 19 -4.205 11.036 -0.917 1.00 0.20 O ATOM 292 CB ASN A 19 -1.276 9.841 -0.046 1.00 0.17 C ATOM 293 CG ASN A 19 -1.292 11.000 0.927 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.251 10.799 2.138 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.299 12.215 0.407 1.00 0.25 N ATOM 0 H ASN A 19 -1.491 7.661 -0.994 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.253 9.165 0.517 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.664 9.042 0.371 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -0.793 10.164 -0.968 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.270 13.031 1.018 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.334 12.336 -0.605 1.00 0.25 H new ATOM 302 N SER A 20 -3.066 10.077 -2.599 1.00 0.21 N ATOM 303 CA SER A 20 -3.637 10.922 -3.644 1.00 0.26 C ATOM 304 C SER A 20 -4.972 10.349 -4.122 1.00 0.26 C ATOM 305 O SER A 20 -5.728 11.006 -4.842 1.00 0.34 O ATOM 306 CB SER A 20 -2.660 11.047 -4.820 1.00 0.36 C ATOM 307 OG SER A 20 -3.104 12.001 -5.775 1.00 0.66 O ATOM 0 H SER A 20 -2.414 9.372 -2.943 1.00 0.21 H new ATOM 0 HA SER A 20 -3.814 11.915 -3.230 1.00 0.26 H new ATOM 0 HB2 SER A 20 -1.677 11.336 -4.447 1.00 0.36 H new ATOM 0 HB3 SER A 20 -2.545 10.076 -5.302 1.00 0.36 H new ATOM 0 HG SER A 20 -4.082 12.063 -5.745 1.00 0.66 H new ATOM 313 N MET A 21 -5.255 9.124 -3.703 1.00 0.22 N ATOM 314 CA MET A 21 -6.479 8.425 -4.076 1.00 0.24 C ATOM 315 C MET A 21 -7.573 8.707 -3.063 1.00 0.25 C ATOM 316 O MET A 21 -8.749 8.424 -3.297 1.00 0.38 O ATOM 317 CB MET A 21 -6.217 6.922 -4.128 1.00 0.24 C ATOM 318 CG MET A 21 -5.144 6.530 -5.122 1.00 0.30 C ATOM 319 SD MET A 21 -5.793 5.571 -6.507 1.00 0.79 S ATOM 320 CE MET A 21 -6.462 4.156 -5.645 1.00 1.41 C ATOM 0 H MET A 21 -4.641 8.584 -3.093 1.00 0.22 H new ATOM 0 HA MET A 21 -6.799 8.777 -5.057 1.00 0.24 H new ATOM 0 HB2 MET A 21 -5.925 6.578 -3.136 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.144 6.408 -4.384 1.00 0.24 H new ATOM 0 HG2 MET A 21 -4.662 7.430 -5.503 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.376 5.949 -4.611 1.00 0.30 H new ATOM 0 HE1 MET A 21 -6.979 3.509 -6.354 1.00 1.41 H new ATOM 0 HE2 MET A 21 -5.651 3.601 -5.172 1.00 1.41 H new ATOM 0 HE3 MET A 21 -7.164 4.493 -4.882 1.00 1.41 H new ATOM 330 N GLY A 22 -7.170 9.269 -1.934 1.00 0.18 N ATOM 331 CA GLY A 22 -8.085 9.495 -0.840 1.00 0.18 C ATOM 332 C GLY A 22 -7.880 8.486 0.266 1.00 0.16 C ATOM 333 O GLY A 22 -8.711 8.349 1.165 1.00 0.19 O ATOM 0 H GLY A 22 -6.213 9.575 -1.757 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -7.944 10.502 -0.447 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.111 9.436 -1.203 1.00 0.18 H new ATOM 337 N PHE A 23 -6.770 7.773 0.193 1.00 0.14 N ATOM 338 CA PHE A 23 -6.414 6.799 1.206 1.00 0.14 C ATOM 339 C PHE A 23 -5.204 7.274 1.996 1.00 0.11 C ATOM 340 O PHE A 23 -4.084 7.290 1.496 1.00 0.11 O ATOM 341 CB PHE A 23 -6.147 5.437 0.562 1.00 0.16 C ATOM 342 CG PHE A 23 -7.401 4.675 0.265 1.00 0.21 C ATOM 343 CD1 PHE A 23 -8.034 3.942 1.256 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.947 4.688 -1.008 1.00 0.30 C ATOM 345 CE1 PHE A 23 -9.180 3.226 0.978 1.00 0.32 C ATOM 346 CE2 PHE A 23 -9.094 3.975 -1.291 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.739 3.282 -0.275 1.00 0.36 C ATOM 0 H PHE A 23 -6.094 7.853 -0.567 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.249 6.691 1.898 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.589 5.582 -0.363 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.517 4.845 1.225 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.626 3.931 2.256 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -7.470 5.263 -1.788 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.638 2.621 1.747 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -9.488 3.956 -2.296 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.679 2.788 -0.470 1.00 0.36 H new ATOM 357 N ILE A 24 -5.440 7.665 3.233 1.00 0.12 N ATOM 358 CA ILE A 24 -4.398 8.253 4.064 1.00 0.12 C ATOM 359 C ILE A 24 -4.227 7.486 5.361 1.00 0.15 C ATOM 360 O ILE A 24 -3.460 7.890 6.239 1.00 0.23 O ATOM 361 CB ILE A 24 -4.642 9.756 4.372 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.135 10.075 4.542 1.00 0.13 C ATOM 363 CG2 ILE A 24 -4.048 10.623 3.275 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.877 10.242 3.227 1.00 0.14 C ATOM 0 H ILE A 24 -6.348 7.587 3.690 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.480 8.183 3.480 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.147 9.977 5.318 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.605 9.276 5.115 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.238 10.990 5.126 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.227 11.673 3.505 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -2.975 10.443 3.210 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.516 10.375 2.322 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -7.925 10.465 3.426 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.433 11.060 2.660 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.806 9.320 2.650 1.00 0.14 H new ATOM 376 N ASN A 25 -4.929 6.371 5.473 1.00 0.18 N ATOM 377 CA ASN A 25 -4.655 5.421 6.529 1.00 0.21 C ATOM 378 C ASN A 25 -3.400 4.674 6.149 1.00 0.18 C ATOM 379 O ASN A 25 -3.470 3.571 5.610 1.00 0.17 O ATOM 380 CB ASN A 25 -5.794 4.406 6.755 1.00 0.28 C ATOM 381 CG ASN A 25 -6.654 4.179 5.529 1.00 1.19 C ATOM 382 OD1 ASN A 25 -6.116 3.459 4.568 1.00 1.80 O flip ATOM 383 ND2 ASN A 25 -7.771 4.678 5.432 1.00 1.84 N flip ATOM 0 H ASN A 25 -5.689 6.105 4.847 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.547 5.975 7.461 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -5.365 3.455 7.069 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -6.425 4.756 7.572 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -8.152 5.230 6.201 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -8.319 4.541 4.583 1.00 1.84 H new ATOM 390 N ARG A 26 -2.261 5.317 6.372 1.00 0.22 N ATOM 391 CA ARG A 26 -0.956 4.740 6.072 1.00 0.25 C ATOM 392 C ARG A 26 -0.890 3.321 6.586 1.00 0.23 C ATOM 393 O ARG A 26 -0.370 2.435 5.920 1.00 0.24 O ATOM 394 CB ARG A 26 0.139 5.593 6.708 1.00 0.45 C ATOM 395 CG ARG A 26 0.397 6.891 5.969 1.00 0.60 C ATOM 396 CD ARG A 26 0.897 6.625 4.563 1.00 0.51 C ATOM 397 NE ARG A 26 0.703 7.784 3.689 1.00 0.95 N ATOM 398 CZ ARG A 26 1.668 8.568 3.194 1.00 1.10 C ATOM 399 NH1 ARG A 26 2.947 8.384 3.513 1.00 1.42 N ATOM 400 NH2 ARG A 26 1.334 9.562 2.375 1.00 1.63 N ATOM 0 H ARG A 26 -2.216 6.256 6.767 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.806 4.723 4.993 1.00 0.25 H new ATOM 0 HB2 ARG A 26 -0.139 5.819 7.738 1.00 0.45 H new ATOM 0 HB3 ARG A 26 1.063 5.016 6.746 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.520 7.479 5.928 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.131 7.484 6.514 1.00 0.60 H new ATOM 0 HD2 ARG A 26 1.956 6.368 4.596 1.00 0.51 H new ATOM 0 HD3 ARG A 26 0.373 5.764 4.147 1.00 0.51 H new ATOM 0 HE ARG A 26 -0.257 8.015 3.434 1.00 0.95 H new ATOM 0 HH11 ARG A 26 3.211 7.631 4.149 1.00 1.42 H new ATOM 0 HH12 ARG A 26 3.663 8.996 3.122 1.00 1.42 H new ATOM 0 HH21 ARG A 26 0.355 9.717 2.134 1.00 1.63 H new ATOM 0 HH22 ARG A 26 2.057 10.169 1.989 1.00 1.63 H new ATOM 414 N GLU A 27 -1.469 3.132 7.763 1.00 0.25 N ATOM 415 CA GLU A 27 -1.645 1.821 8.358 1.00 0.29 C ATOM 416 C GLU A 27 -2.205 0.823 7.351 1.00 0.24 C ATOM 417 O GLU A 27 -1.536 -0.139 6.980 1.00 0.26 O ATOM 418 CB GLU A 27 -2.612 1.952 9.523 1.00 0.42 C ATOM 419 CG GLU A 27 -2.073 2.819 10.644 1.00 0.79 C ATOM 420 CD GLU A 27 -3.154 3.308 11.580 1.00 1.58 C ATOM 421 OE1 GLU A 27 -3.739 4.377 11.322 1.00 2.44 O ATOM 422 OE2 GLU A 27 -3.438 2.606 12.571 1.00 1.79 O ATOM 0 H GLU A 27 -1.832 3.894 8.335 1.00 0.25 H new ATOM 0 HA GLU A 27 -0.675 1.452 8.692 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -3.551 2.374 9.164 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -2.838 0.960 9.914 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -1.336 2.252 11.213 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -1.554 3.677 10.216 1.00 0.79 H new ATOM 429 N ALA A 28 -3.409 1.093 6.857 1.00 0.22 N ATOM 430 CA ALA A 28 -4.072 0.161 5.966 1.00 0.21 C ATOM 431 C ALA A 28 -3.412 0.165 4.591 1.00 0.15 C ATOM 432 O ALA A 28 -3.242 -0.892 3.984 1.00 0.14 O ATOM 433 CB ALA A 28 -5.564 0.460 5.869 1.00 0.26 C ATOM 0 H ALA A 28 -3.937 1.942 7.059 1.00 0.22 H new ATOM 0 HA ALA A 28 -3.967 -0.840 6.383 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -6.035 -0.255 5.194 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -6.016 0.378 6.857 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.708 1.470 5.486 1.00 0.26 H new ATOM 439 N ASN A 29 -3.027 1.354 4.116 1.00 0.14 N ATOM 440 CA ASN A 29 -2.326 1.492 2.847 1.00 0.10 C ATOM 441 C ASN A 29 -1.151 0.523 2.761 1.00 0.10 C ATOM 442 O ASN A 29 -1.164 -0.411 1.960 1.00 0.09 O ATOM 443 CB ASN A 29 -1.798 2.923 2.672 1.00 0.11 C ATOM 444 CG ASN A 29 -2.889 3.964 2.479 1.00 0.11 C ATOM 445 OD1 ASN A 29 -4.037 3.759 2.855 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.531 5.109 1.907 1.00 0.11 N ATOM 0 H ASN A 29 -3.193 2.237 4.599 1.00 0.14 H new ATOM 0 HA ASN A 29 -3.040 1.264 2.056 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.205 3.190 3.547 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.128 2.950 1.813 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.220 5.848 1.770 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.567 5.249 1.605 1.00 0.11 H new ATOM 453 N LEU A 30 -0.151 0.707 3.622 1.00 0.11 N ATOM 454 CA LEU A 30 1.077 -0.064 3.482 1.00 0.12 C ATOM 455 C LEU A 30 0.912 -1.495 3.936 1.00 0.11 C ATOM 456 O LEU A 30 1.622 -2.350 3.453 1.00 0.11 O ATOM 457 CB LEU A 30 2.279 0.588 4.182 1.00 0.17 C ATOM 458 CG LEU A 30 2.098 1.042 5.636 1.00 0.21 C ATOM 459 CD1 LEU A 30 1.959 -0.132 6.597 1.00 0.24 C ATOM 460 CD2 LEU A 30 3.274 1.899 6.042 1.00 0.27 C ATOM 0 H LEU A 30 -0.166 1.364 4.402 1.00 0.11 H new ATOM 0 HA LEU A 30 1.290 -0.072 2.413 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.108 -0.119 4.152 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.579 1.456 3.595 1.00 0.17 H new ATOM 0 HG LEU A 30 1.173 1.616 5.692 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.833 0.242 7.613 1.00 0.24 H new ATOM 0 HD12 LEU A 30 1.090 -0.728 6.320 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.855 -0.751 6.547 1.00 0.24 H new ATOM 0 HD21 LEU A 30 3.148 2.223 7.075 1.00 0.27 H new ATOM 0 HD22 LEU A 30 4.194 1.321 5.952 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.330 2.772 5.392 1.00 0.27 H new ATOM 472 N GLN A 31 -0.016 -1.768 4.848 1.00 0.11 N ATOM 473 CA GLN A 31 -0.270 -3.149 5.257 1.00 0.13 C ATOM 474 C GLN A 31 -0.786 -3.944 4.075 1.00 0.09 C ATOM 475 O GLN A 31 -0.488 -5.130 3.910 1.00 0.09 O ATOM 476 CB GLN A 31 -1.277 -3.217 6.395 1.00 0.20 C ATOM 477 CG GLN A 31 -0.692 -2.864 7.748 1.00 0.30 C ATOM 478 CD GLN A 31 -1.727 -2.942 8.847 1.00 1.19 C ATOM 479 OE1 GLN A 31 -2.978 -2.704 8.487 1.00 1.52 O flip ATOM 480 NE2 GLN A 31 -1.409 -3.220 10.003 1.00 2.18 N flip ATOM 0 H GLN A 31 -0.596 -1.068 5.311 1.00 0.11 H new ATOM 0 HA GLN A 31 0.670 -3.574 5.610 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -2.103 -2.540 6.178 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -1.693 -4.223 6.440 1.00 0.20 H new ATOM 0 HG2 GLN A 31 0.131 -3.541 7.976 1.00 0.30 H new ATOM 0 HG3 GLN A 31 -0.276 -1.857 7.712 1.00 0.30 H new ATOM 0 HE21 GLN A 31 -0.431 -3.396 10.235 1.00 2.18 H new ATOM 0 HE22 GLN A 31 -2.123 -3.275 10.729 1.00 2.18 H new ATOM 489 N ALA A 32 -1.524 -3.255 3.236 1.00 0.09 N ATOM 490 CA ALA A 32 -2.047 -3.856 2.023 1.00 0.09 C ATOM 491 C ALA A 32 -0.902 -4.042 1.044 1.00 0.06 C ATOM 492 O ALA A 32 -0.841 -5.031 0.308 1.00 0.08 O ATOM 493 CB ALA A 32 -3.143 -2.989 1.427 1.00 0.12 C ATOM 0 H ALA A 32 -1.778 -2.276 3.368 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.489 -4.826 2.250 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.523 -3.456 0.518 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -3.955 -2.883 2.147 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.739 -2.005 1.188 1.00 0.12 H new ATOM 499 N LEU A 33 0.035 -3.102 1.081 1.00 0.05 N ATOM 500 CA LEU A 33 1.222 -3.185 0.265 1.00 0.08 C ATOM 501 C LEU A 33 2.190 -4.218 0.818 1.00 0.09 C ATOM 502 O LEU A 33 3.018 -4.728 0.086 1.00 0.12 O ATOM 503 CB LEU A 33 1.907 -1.824 0.153 1.00 0.11 C ATOM 504 CG LEU A 33 1.399 -0.922 -0.974 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.385 0.101 -0.480 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.565 -0.224 -1.633 1.00 0.20 C ATOM 0 H LEU A 33 -0.013 -2.273 1.673 1.00 0.05 H new ATOM 0 HA LEU A 33 0.916 -3.498 -0.733 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.786 -1.297 1.099 1.00 0.11 H new ATOM 0 HB3 LEU A 33 2.976 -1.985 0.012 1.00 0.11 H new ATOM 0 HG LEU A 33 0.890 -1.555 -1.700 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.054 0.718 -1.315 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.472 -0.416 -0.048 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.847 0.734 0.278 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.199 0.417 -2.435 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.091 0.382 -0.895 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.248 -0.967 -2.045 1.00 0.20 H new ATOM 518 N ILE A 34 2.097 -4.526 2.110 1.00 0.08 N ATOM 519 CA ILE A 34 2.916 -5.584 2.698 1.00 0.11 C ATOM 520 C ILE A 34 2.432 -6.930 2.193 1.00 0.11 C ATOM 521 O ILE A 34 3.216 -7.846 1.942 1.00 0.19 O ATOM 522 CB ILE A 34 2.868 -5.609 4.249 1.00 0.16 C ATOM 523 CG1 ILE A 34 3.193 -4.238 4.843 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.829 -6.661 4.788 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.296 -4.231 6.356 1.00 0.34 C ATOM 0 H ILE A 34 1.468 -4.062 2.765 1.00 0.08 H new ATOM 0 HA ILE A 34 3.945 -5.381 2.400 1.00 0.11 H new ATOM 0 HB ILE A 34 1.852 -5.867 4.548 1.00 0.16 H new ATOM 0 HG12 ILE A 34 4.135 -3.885 4.423 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.423 -3.529 4.538 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.786 -6.669 5.877 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.546 -7.642 4.407 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.844 -6.426 4.466 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.529 -3.223 6.700 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.347 -4.552 6.787 1.00 0.34 H new ATOM 0 HD13 ILE A 34 4.086 -4.913 6.670 1.00 0.34 H new ATOM 537 N ALA A 35 1.124 -7.033 2.041 1.00 0.11 N ATOM 538 CA ALA A 35 0.508 -8.260 1.605 1.00 0.14 C ATOM 539 C ALA A 35 0.642 -8.448 0.095 1.00 0.12 C ATOM 540 O ALA A 35 0.521 -9.563 -0.408 1.00 0.19 O ATOM 541 CB ALA A 35 -0.945 -8.267 2.030 1.00 0.23 C ATOM 0 H ALA A 35 0.469 -6.271 2.216 1.00 0.11 H new ATOM 0 HA ALA A 35 1.023 -9.099 2.074 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.416 -9.194 1.702 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.007 -8.193 3.116 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.460 -7.419 1.579 1.00 0.23 H new ATOM 547 N THR A 36 0.884 -7.358 -0.627 1.00 0.12 N ATOM 548 CA THR A 36 1.045 -7.440 -2.074 1.00 0.14 C ATOM 549 C THR A 36 2.499 -7.219 -2.498 1.00 0.14 C ATOM 550 O THR A 36 2.898 -7.600 -3.598 1.00 0.17 O ATOM 551 CB THR A 36 0.151 -6.408 -2.781 1.00 0.16 C ATOM 552 OG1 THR A 36 0.544 -5.079 -2.409 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.306 -6.629 -2.412 1.00 0.17 C ATOM 0 H THR A 36 0.972 -6.419 -0.239 1.00 0.12 H new ATOM 0 HA THR A 36 0.747 -8.446 -2.369 1.00 0.14 H new ATOM 0 HB THR A 36 0.267 -6.531 -3.858 1.00 0.16 H new ATOM 0 HG1 THR A 36 0.218 -4.442 -3.078 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.926 -5.891 -2.920 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.611 -7.630 -2.717 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.428 -6.525 -1.334 1.00 0.17 H new ATOM 561 N GLY A 37 3.286 -6.619 -1.615 1.00 0.14 N ATOM 562 CA GLY A 37 4.687 -6.354 -1.903 1.00 0.17 C ATOM 563 C GLY A 37 4.888 -5.141 -2.791 1.00 0.20 C ATOM 564 O GLY A 37 5.879 -5.050 -3.507 1.00 0.29 O ATOM 0 H GLY A 37 2.977 -6.307 -0.694 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.223 -6.205 -0.966 1.00 0.17 H new ATOM 0 HA3 GLY A 37 5.125 -7.228 -2.385 1.00 0.17 H new ATOM 568 N GLY A 38 3.945 -4.205 -2.747 1.00 0.17 N ATOM 569 CA GLY A 38 4.075 -3.006 -3.539 1.00 0.25 C ATOM 570 C GLY A 38 3.299 -3.110 -4.815 1.00 0.21 C ATOM 571 O GLY A 38 3.500 -2.331 -5.749 1.00 0.37 O ATOM 0 H GLY A 38 3.099 -4.259 -2.179 1.00 0.17 H new ATOM 0 HA2 GLY A 38 3.723 -2.149 -2.965 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.127 -2.828 -3.764 1.00 0.25 H new ATOM 575 N ASP A 39 2.389 -4.062 -4.847 1.00 0.11 N ATOM 576 CA ASP A 39 1.439 -4.138 -5.935 1.00 0.14 C ATOM 577 C ASP A 39 0.237 -3.379 -5.467 1.00 0.13 C ATOM 578 O ASP A 39 -0.614 -3.901 -4.744 1.00 0.16 O ATOM 579 CB ASP A 39 1.048 -5.566 -6.314 1.00 0.20 C ATOM 580 CG ASP A 39 0.133 -5.596 -7.534 1.00 0.28 C ATOM 581 OD1 ASP A 39 -0.997 -5.073 -7.450 1.00 0.52 O ATOM 582 OD2 ASP A 39 0.535 -6.156 -8.581 1.00 0.64 O ATOM 0 H ASP A 39 2.288 -4.788 -4.138 1.00 0.11 H new ATOM 0 HA ASP A 39 1.884 -3.723 -6.839 1.00 0.14 H new ATOM 0 HB2 ASP A 39 1.947 -6.147 -6.519 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.546 -6.042 -5.471 1.00 0.20 H new ATOM 587 N ILE A 40 0.215 -2.122 -5.810 1.00 0.15 N ATOM 588 CA ILE A 40 -0.713 -1.218 -5.206 1.00 0.17 C ATOM 589 C ILE A 40 -2.137 -1.493 -5.670 1.00 0.19 C ATOM 590 O ILE A 40 -3.075 -1.223 -4.945 1.00 0.22 O ATOM 591 CB ILE A 40 -0.296 0.238 -5.463 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.703 1.086 -4.262 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.882 0.778 -6.771 1.00 0.29 C ATOM 594 CD1 ILE A 40 -0.796 2.571 -4.548 1.00 0.52 C ATOM 0 H ILE A 40 0.831 -1.703 -6.506 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.696 -1.380 -4.128 1.00 0.17 H new ATOM 0 HB ILE A 40 0.787 0.284 -5.581 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -1.669 0.737 -3.897 1.00 0.25 H new ATOM 0 HG13 ILE A 40 0.017 0.927 -3.459 1.00 0.25 H new ATOM 0 HG21 ILE A 40 -0.562 1.810 -6.914 1.00 0.29 H new ATOM 0 HG22 ILE A 40 -0.531 0.171 -7.605 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.970 0.738 -6.726 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -1.091 3.098 -3.641 1.00 0.52 H new ATOM 0 HD12 ILE A 40 0.174 2.939 -4.883 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -1.538 2.746 -5.327 1.00 0.52 H new ATOM 606 N ASN A 41 -2.283 -2.087 -6.850 1.00 0.19 N ATOM 607 CA ASN A 41 -3.598 -2.454 -7.373 1.00 0.26 C ATOM 608 C ASN A 41 -4.271 -3.416 -6.409 1.00 0.24 C ATOM 609 O ASN A 41 -5.404 -3.196 -5.970 1.00 0.26 O ATOM 610 CB ASN A 41 -3.480 -3.130 -8.745 1.00 0.33 C ATOM 611 CG ASN A 41 -2.584 -2.378 -9.707 1.00 0.68 C ATOM 612 OD1 ASN A 41 -3.023 -1.460 -10.400 1.00 1.29 O ATOM 613 ND2 ASN A 41 -1.325 -2.784 -9.773 1.00 0.64 N ATOM 0 H ASN A 41 -1.505 -2.326 -7.465 1.00 0.19 H new ATOM 0 HA ASN A 41 -4.188 -1.544 -7.481 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -3.093 -4.140 -8.613 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -4.474 -3.224 -9.183 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -0.676 -2.332 -10.417 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -1.004 -3.549 -9.180 1.00 0.64 H new ATOM 620 N ALA A 42 -3.548 -4.472 -6.065 1.00 0.22 N ATOM 621 CA ALA A 42 -4.046 -5.466 -5.146 1.00 0.22 C ATOM 622 C ALA A 42 -4.132 -4.887 -3.735 1.00 0.22 C ATOM 623 O ALA A 42 -4.941 -5.323 -2.922 1.00 0.29 O ATOM 624 CB ALA A 42 -3.169 -6.707 -5.181 1.00 0.22 C ATOM 0 H ALA A 42 -2.608 -4.657 -6.416 1.00 0.22 H new ATOM 0 HA ALA A 42 -5.051 -5.758 -5.452 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.558 -7.447 -4.482 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.168 -7.124 -6.188 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.151 -6.441 -4.898 1.00 0.22 H new ATOM 630 N ALA A 43 -3.289 -3.901 -3.448 1.00 0.17 N ATOM 631 CA ALA A 43 -3.367 -3.183 -2.185 1.00 0.19 C ATOM 632 C ALA A 43 -4.714 -2.472 -2.045 1.00 0.22 C ATOM 633 O ALA A 43 -5.393 -2.611 -1.028 1.00 0.24 O ATOM 634 CB ALA A 43 -2.222 -2.187 -2.061 1.00 0.19 C ATOM 0 H ALA A 43 -2.547 -3.583 -4.071 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.280 -3.910 -1.377 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.299 -1.661 -1.110 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.271 -2.718 -2.106 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.275 -1.468 -2.879 1.00 0.19 H new ATOM 640 N ILE A 44 -5.113 -1.733 -3.082 1.00 0.24 N ATOM 641 CA ILE A 44 -6.373 -0.992 -3.054 1.00 0.28 C ATOM 642 C ILE A 44 -7.552 -1.957 -3.003 1.00 0.32 C ATOM 643 O ILE A 44 -8.537 -1.709 -2.308 1.00 0.38 O ATOM 644 CB ILE A 44 -6.555 -0.079 -4.285 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.228 0.521 -4.714 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.538 1.037 -3.959 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.212 0.979 -6.155 1.00 0.36 C ATOM 0 H ILE A 44 -4.583 -1.633 -3.948 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.339 -0.367 -2.161 1.00 0.28 H new ATOM 0 HB ILE A 44 -6.944 -0.682 -5.105 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.996 1.368 -4.069 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -4.440 -0.217 -4.567 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.663 1.678 -4.831 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -8.501 0.605 -3.685 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -7.155 1.627 -3.126 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.234 1.397 -6.393 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -5.413 0.130 -6.809 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.978 1.741 -6.303 1.00 0.36 H new ATOM 659 N GLU A 45 -7.448 -3.067 -3.734 1.00 0.31 N ATOM 660 CA GLU A 45 -8.528 -4.048 -3.765 1.00 0.39 C ATOM 661 C GLU A 45 -8.688 -4.709 -2.400 1.00 0.35 C ATOM 662 O GLU A 45 -9.756 -5.221 -2.073 1.00 0.41 O ATOM 663 CB GLU A 45 -8.290 -5.121 -4.828 1.00 0.51 C ATOM 664 CG GLU A 45 -7.383 -6.239 -4.358 1.00 1.14 C ATOM 665 CD GLU A 45 -7.253 -7.357 -5.363 1.00 1.68 C ATOM 666 OE1 GLU A 45 -6.386 -7.252 -6.255 1.00 2.35 O ATOM 667 OE2 GLU A 45 -8.009 -8.342 -5.272 1.00 2.01 O ATOM 0 H GLU A 45 -6.637 -3.306 -4.305 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.442 -3.513 -4.021 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -9.249 -5.543 -5.130 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -7.854 -4.656 -5.712 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -6.394 -5.832 -4.146 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -7.769 -6.643 -3.422 1.00 1.14 H new ATOM 674 N ARG A 46 -7.623 -4.715 -1.605 1.00 0.29 N ATOM 675 CA ARG A 46 -7.715 -5.229 -0.245 1.00 0.30 C ATOM 676 C ARG A 46 -8.277 -4.160 0.681 1.00 0.30 C ATOM 677 O ARG A 46 -8.945 -4.468 1.663 1.00 0.38 O ATOM 678 CB ARG A 46 -6.357 -5.719 0.261 1.00 0.37 C ATOM 679 CG ARG A 46 -5.804 -6.895 -0.532 1.00 0.47 C ATOM 680 CD ARG A 46 -4.536 -7.451 0.097 1.00 0.53 C ATOM 681 NE ARG A 46 -3.823 -8.361 -0.808 1.00 1.35 N ATOM 682 CZ ARG A 46 -3.135 -9.447 -0.425 1.00 1.50 C ATOM 683 NH1 ARG A 46 -3.204 -9.921 0.816 1.00 1.48 N ATOM 684 NH2 ARG A 46 -2.395 -10.098 -1.312 1.00 2.47 N ATOM 0 H ARG A 46 -6.700 -4.375 -1.874 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.391 -6.084 -0.252 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.644 -4.896 0.220 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.451 -6.008 1.308 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -6.557 -7.681 -0.589 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -5.595 -6.579 -1.554 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.878 -6.627 0.374 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -4.789 -7.980 1.016 1.00 0.53 H new ATOM 0 HE ARG A 46 -3.853 -8.151 -1.806 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -3.793 -9.456 1.507 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -2.668 -10.749 1.076 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -2.352 -9.772 -2.278 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -1.869 -10.925 -1.029 1.00 2.47 H new ATOM 698 N LEU A 47 -8.018 -2.901 0.350 1.00 0.27 N ATOM 699 CA LEU A 47 -8.546 -1.780 1.120 1.00 0.28 C ATOM 700 C LEU A 47 -10.067 -1.713 1.007 1.00 0.36 C ATOM 701 O LEU A 47 -10.765 -1.592 2.009 1.00 0.45 O ATOM 702 CB LEU A 47 -7.933 -0.458 0.646 1.00 0.27 C ATOM 703 CG LEU A 47 -6.421 -0.328 0.828 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.921 0.930 0.144 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.059 -0.298 2.304 1.00 0.26 C ATOM 0 H LEU A 47 -7.444 -2.630 -0.448 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.277 -1.938 2.164 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -8.166 -0.328 -0.411 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.417 0.359 1.182 1.00 0.27 H new ATOM 0 HG LEU A 47 -5.943 -1.195 0.373 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.843 1.014 0.279 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -6.150 0.881 -0.920 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -6.410 1.801 0.581 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -4.978 -0.205 2.412 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -6.546 0.553 2.781 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -6.393 -1.220 2.779 1.00 0.26 H new