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 Set 1.1: A 25 ASN :FLIP amide:sc= -1.48 F(o=-4.3!,f=-1.6) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.169 K(o=-1.6,f=-6.9!) USER MOD Single : A 12 GLN :FLIP amide:sc= 0 F(o=-0.66,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.865 X(o=-0.87,f=-0.4) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -0.136 F(o=-2.5,f=-0.14) USER MOD Single : A 19 ASN : amide:sc= -0.868 K(o=-0.87,f=-2.7!) USER MOD Single : A 20 SER OG : rot -27:sc= 0.47 USER MOD Single : A 21 MET CE :methyl -140:sc= -3.12 (180deg=-5.69!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.308 F(o=-1.1,f=-0.31) USER MOD Single : A 36 THR OG1 : rot 159:sc= -0.748 USER MOD Single : A 41 ASN : amide:sc= -0.183 X(o=-0.18,f=-0.055) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.425 1.492 -0.939 1.00 0.31 N ATOM 124 CA ARG A 10 8.453 1.020 -1.910 1.00 0.30 C ATOM 125 C ARG A 10 7.061 1.469 -1.482 1.00 0.21 C ATOM 126 O ARG A 10 6.342 2.159 -2.220 1.00 0.18 O ATOM 127 CB ARG A 10 8.490 -0.515 -2.013 1.00 0.39 C ATOM 128 CG ARG A 10 9.883 -1.100 -2.209 1.00 0.52 C ATOM 129 CD ARG A 10 10.491 -0.669 -3.531 1.00 0.71 C ATOM 130 NE ARG A 10 11.779 -1.317 -3.779 1.00 1.28 N ATOM 131 CZ ARG A 10 12.780 -0.758 -4.461 1.00 1.73 C ATOM 132 NH1 ARG A 10 12.649 0.467 -4.964 1.00 1.45 N ATOM 133 NH2 ARG A 10 13.916 -1.418 -4.636 1.00 2.74 N ATOM 0 HA ARG A 10 8.697 1.438 -2.887 1.00 0.30 H new ATOM 0 HB2 ARG A 10 8.056 -0.938 -1.107 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.858 -0.826 -2.845 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.529 -0.783 -1.391 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.830 -2.188 -2.170 1.00 0.52 H new ATOM 0 HD2 ARG A 10 9.803 -0.908 -4.342 1.00 0.71 H new ATOM 0 HD3 ARG A 10 10.623 0.413 -3.534 1.00 0.71 H new ATOM 0 HE ARG A 10 11.921 -2.256 -3.407 1.00 1.28 H new ATOM 0 HH11 ARG A 10 11.780 0.984 -4.829 1.00 1.45 H new ATOM 0 HH12 ARG A 10 13.418 0.889 -5.485 1.00 1.45 H new ATOM 0 HH21 ARG A 10 14.026 -2.355 -4.249 1.00 2.74 H new ATOM 0 HH22 ARG A 10 14.680 -0.989 -5.158 1.00 2.74 H new ATOM 147 N PHE A 11 6.716 1.116 -0.248 1.00 0.19 N ATOM 148 CA PHE A 11 5.380 1.328 0.269 1.00 0.17 C ATOM 149 C PHE A 11 5.027 2.800 0.305 1.00 0.15 C ATOM 150 O PHE A 11 4.049 3.194 -0.300 1.00 0.12 O ATOM 151 CB PHE A 11 5.230 0.733 1.672 1.00 0.22 C ATOM 152 CG PHE A 11 5.325 -0.768 1.722 1.00 0.21 C ATOM 153 CD1 PHE A 11 5.378 -1.505 0.549 1.00 0.56 C ATOM 154 CD2 PHE A 11 5.377 -1.440 2.934 1.00 0.44 C ATOM 155 CE1 PHE A 11 5.460 -2.879 0.583 1.00 0.56 C ATOM 156 CE2 PHE A 11 5.460 -2.817 2.973 1.00 0.46 C ATOM 157 CZ PHE A 11 5.487 -3.535 1.837 1.00 0.23 C ATOM 0 H PHE A 11 7.355 0.677 0.415 1.00 0.19 H new ATOM 0 HA PHE A 11 4.693 0.820 -0.408 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.000 1.156 2.317 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.267 1.038 2.082 1.00 0.22 H new ATOM 0 HD1 PHE A 11 5.355 -0.995 -0.403 1.00 0.56 H new ATOM 0 HD2 PHE A 11 5.352 -0.880 3.857 1.00 0.44 H new ATOM 0 HE1 PHE A 11 5.503 -3.448 -0.334 1.00 0.56 H new ATOM 0 HE2 PHE A 11 5.504 -3.323 3.926 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.529 -4.613 1.881 1.00 0.23 H new ATOM 167 N GLN A 12 5.845 3.618 0.972 1.00 0.20 N ATOM 168 CA GLN A 12 5.485 5.018 1.198 1.00 0.22 C ATOM 169 C GLN A 12 5.280 5.766 -0.117 1.00 0.20 C ATOM 170 O GLN A 12 4.417 6.636 -0.200 1.00 0.21 O ATOM 171 CB GLN A 12 6.522 5.735 2.065 1.00 0.32 C ATOM 172 CG GLN A 12 6.179 7.198 2.316 1.00 0.36 C ATOM 173 CD GLN A 12 7.154 7.903 3.242 1.00 0.54 C ATOM 174 OE1 GLN A 12 7.610 7.216 4.281 1.00 1.14 O flip ATOM 175 NE2 GLN A 12 7.446 9.085 3.061 1.00 1.26 N flip ATOM 0 H GLN A 12 6.747 3.340 1.359 1.00 0.20 H new ATOM 0 HA GLN A 12 4.538 5.016 1.737 1.00 0.22 H new ATOM 0 HB2 GLN A 12 6.608 5.218 3.021 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.497 5.674 1.581 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.152 7.725 1.362 1.00 0.36 H new ATOM 0 HG3 GLN A 12 5.178 7.259 2.742 1.00 0.36 H new ATOM 0 HE21 GLN A 12 7.077 9.583 2.251 1.00 1.26 H new ATOM 0 HE22 GLN A 12 8.057 9.566 3.721 1.00 1.26 H new ATOM 184 N GLN A 13 6.034 5.401 -1.145 1.00 0.21 N ATOM 185 CA GLN A 13 5.854 6.009 -2.458 1.00 0.23 C ATOM 186 C GLN A 13 4.463 5.690 -2.975 1.00 0.19 C ATOM 187 O GLN A 13 3.704 6.576 -3.390 1.00 0.21 O ATOM 188 CB GLN A 13 6.919 5.511 -3.436 1.00 0.28 C ATOM 189 CG GLN A 13 8.317 5.968 -3.066 1.00 0.37 C ATOM 190 CD GLN A 13 8.367 7.454 -2.849 1.00 0.59 C ATOM 191 OE1 GLN A 13 8.624 8.230 -3.769 1.00 1.19 O ATOM 192 NE2 GLN A 13 8.127 7.857 -1.627 1.00 0.44 N ATOM 0 H GLN A 13 6.769 4.695 -1.098 1.00 0.21 H new ATOM 0 HA GLN A 13 5.964 7.090 -2.368 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.895 4.422 -3.469 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.679 5.866 -4.438 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.642 5.455 -2.161 1.00 0.37 H new ATOM 0 HG3 GLN A 13 9.014 5.690 -3.857 1.00 0.37 H new ATOM 0 HE21 GLN A 13 7.918 7.176 -0.897 1.00 0.44 H new ATOM 0 HE22 GLN A 13 8.149 8.852 -1.405 1.00 0.44 H new ATOM 201 N GLN A 14 4.116 4.421 -2.899 1.00 0.16 N ATOM 202 CA GLN A 14 2.773 3.996 -3.257 1.00 0.15 C ATOM 203 C GLN A 14 1.746 4.506 -2.241 1.00 0.13 C ATOM 204 O GLN A 14 0.563 4.614 -2.549 1.00 0.14 O ATOM 205 CB GLN A 14 2.682 2.481 -3.382 1.00 0.16 C ATOM 206 CG GLN A 14 3.078 1.946 -4.748 1.00 0.22 C ATOM 207 CD GLN A 14 4.560 1.691 -4.879 1.00 0.53 C ATOM 208 OE1 GLN A 14 5.325 2.577 -5.256 1.00 1.24 O ATOM 209 NE2 GLN A 14 4.965 0.465 -4.602 1.00 0.37 N ATOM 0 H GLN A 14 4.737 3.671 -2.596 1.00 0.16 H new ATOM 0 HA GLN A 14 2.545 4.431 -4.230 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.322 2.026 -2.626 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.660 2.170 -3.164 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.538 1.019 -4.939 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.769 2.658 -5.514 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.292 -0.237 -4.292 1.00 0.37 H new ATOM 0 HE22 GLN A 14 5.950 0.220 -4.698 1.00 0.37 H new ATOM 218 N LEU A 15 2.199 4.840 -1.037 1.00 0.13 N ATOM 219 CA LEU A 15 1.306 5.359 -0.007 1.00 0.13 C ATOM 220 C LEU A 15 0.923 6.790 -0.321 1.00 0.15 C ATOM 221 O LEU A 15 -0.159 7.232 0.042 1.00 0.17 O ATOM 222 CB LEU A 15 1.929 5.292 1.390 1.00 0.15 C ATOM 223 CG LEU A 15 2.347 3.902 1.861 1.00 0.14 C ATOM 224 CD1 LEU A 15 2.539 3.893 3.361 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.327 2.867 1.455 1.00 0.16 C ATOM 0 H LEU A 15 3.175 4.761 -0.751 1.00 0.13 H new ATOM 0 HA LEU A 15 0.418 4.727 -0.006 1.00 0.13 H new ATOM 0 HB2 LEU A 15 2.805 5.941 1.409 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.215 5.699 2.106 1.00 0.15 H new ATOM 0 HG LEU A 15 3.294 3.650 1.384 1.00 0.14 H new ATOM 0 HD11 LEU A 15 2.837 2.895 3.684 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.314 4.609 3.633 1.00 0.20 H new ATOM 0 HD13 LEU A 15 1.604 4.168 3.849 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.647 1.885 1.802 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.363 3.112 1.900 1.00 0.16 H new ATOM 0 HD23 LEU A 15 1.233 2.855 0.369 1.00 0.16 H new ATOM 237 N GLU A 16 1.827 7.511 -0.973 1.00 0.16 N ATOM 238 CA GLU A 16 1.523 8.842 -1.484 1.00 0.19 C ATOM 239 C GLU A 16 0.599 8.721 -2.683 1.00 0.16 C ATOM 240 O GLU A 16 -0.233 9.592 -2.956 1.00 0.17 O ATOM 241 CB GLU A 16 2.801 9.573 -1.879 1.00 0.28 C ATOM 242 CG GLU A 16 3.827 9.614 -0.770 1.00 0.37 C ATOM 243 CD GLU A 16 5.009 10.496 -1.109 1.00 0.54 C ATOM 244 OE1 GLU A 16 4.876 11.733 -0.995 1.00 0.88 O ATOM 245 OE2 GLU A 16 6.064 9.961 -1.507 1.00 0.62 O ATOM 0 H GLU A 16 2.779 7.195 -1.161 1.00 0.16 H new ATOM 0 HA GLU A 16 1.031 9.418 -0.700 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.237 9.085 -2.751 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.553 10.592 -2.174 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.356 9.978 0.143 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.179 8.603 -0.567 1.00 0.37 H new ATOM 252 N GLN A 17 0.737 7.621 -3.389 1.00 0.15 N ATOM 253 CA GLN A 17 -0.152 7.321 -4.487 1.00 0.17 C ATOM 254 C GLN A 17 -1.569 7.069 -3.966 1.00 0.17 C ATOM 255 O GLN A 17 -2.527 7.650 -4.466 1.00 0.22 O ATOM 256 CB GLN A 17 0.360 6.114 -5.245 1.00 0.18 C ATOM 257 CG GLN A 17 -0.466 5.770 -6.473 1.00 0.27 C ATOM 258 CD GLN A 17 0.236 4.809 -7.416 1.00 0.27 C ATOM 259 OE1 GLN A 17 1.096 3.963 -6.872 1.00 0.37 O flip ATOM 260 NE2 GLN A 17 0.012 4.836 -8.623 1.00 0.18 N flip ATOM 0 H GLN A 17 1.458 6.919 -3.221 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.183 8.173 -5.166 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.390 6.298 -5.550 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.375 5.254 -4.575 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.412 5.331 -6.155 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -0.705 6.687 -7.011 1.00 0.27 H new ATOM 0 HE21 GLN A 17 -0.659 5.504 -9.002 1.00 0.18 H new ATOM 0 HE22 GLN A 17 0.497 4.190 -9.246 1.00 0.18 H new ATOM 269 N LEU A 18 -1.694 6.227 -2.936 1.00 0.14 N ATOM 270 CA LEU A 18 -3.003 5.964 -2.327 1.00 0.14 C ATOM 271 C LEU A 18 -3.471 7.211 -1.612 1.00 0.13 C ATOM 272 O LEU A 18 -4.664 7.476 -1.491 1.00 0.15 O ATOM 273 CB LEU A 18 -2.940 4.847 -1.302 1.00 0.12 C ATOM 274 CG LEU A 18 -2.629 3.453 -1.804 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.284 2.600 -0.616 1.00 0.16 C ATOM 276 CD2 LEU A 18 -3.818 2.857 -2.526 1.00 0.17 C ATOM 0 H LEU A 18 -0.917 5.722 -2.510 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.683 5.672 -3.127 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -2.187 5.113 -0.561 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.898 4.812 -0.784 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.798 3.497 -2.508 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.055 1.588 -0.949 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.416 3.019 -0.107 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.130 2.573 0.071 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.567 1.856 -2.876 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.667 2.801 -1.844 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.078 3.485 -3.378 1.00 0.17 H new ATOM 288 N ASN A 19 -2.496 7.947 -1.114 1.00 0.13 N ATOM 289 CA ASN A 19 -2.709 9.262 -0.512 1.00 0.15 C ATOM 290 C ASN A 19 -3.535 10.127 -1.445 1.00 0.18 C ATOM 291 O ASN A 19 -4.406 10.887 -1.027 1.00 0.20 O ATOM 292 CB ASN A 19 -1.346 9.913 -0.282 1.00 0.17 C ATOM 293 CG ASN A 19 -1.406 11.163 0.568 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.372 11.092 1.794 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.437 12.314 -0.081 1.00 0.25 N ATOM 0 H ASN A 19 -1.520 7.651 -1.113 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.241 9.158 0.434 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.684 9.191 0.196 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -0.904 10.161 -1.247 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.433 13.192 0.438 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.465 12.324 -1.101 1.00 0.25 H new ATOM 302 N SER A 20 -3.262 9.961 -2.721 1.00 0.21 N ATOM 303 CA SER A 20 -3.922 10.731 -3.768 1.00 0.26 C ATOM 304 C SER A 20 -5.231 10.061 -4.187 1.00 0.26 C ATOM 305 O SER A 20 -5.979 10.590 -5.006 1.00 0.34 O ATOM 306 CB SER A 20 -2.989 10.867 -4.973 1.00 0.36 C ATOM 307 OG SER A 20 -3.566 11.671 -5.986 1.00 0.66 O ATOM 0 H SER A 20 -2.577 9.290 -3.068 1.00 0.21 H new ATOM 0 HA SER A 20 -4.155 11.723 -3.380 1.00 0.26 H new ATOM 0 HB2 SER A 20 -2.043 11.304 -4.655 1.00 0.36 H new ATOM 0 HB3 SER A 20 -2.765 9.879 -5.375 1.00 0.36 H new ATOM 0 HG SER A 20 -4.543 11.623 -5.925 1.00 0.66 H new ATOM 313 N MET A 21 -5.488 8.891 -3.621 1.00 0.22 N ATOM 314 CA MET A 21 -6.711 8.142 -3.895 1.00 0.24 C ATOM 315 C MET A 21 -7.734 8.441 -2.812 1.00 0.25 C ATOM 316 O MET A 21 -8.901 8.061 -2.906 1.00 0.38 O ATOM 317 CB MET A 21 -6.419 6.635 -3.913 1.00 0.24 C ATOM 318 CG MET A 21 -5.237 6.255 -4.780 1.00 0.30 C ATOM 319 SD MET A 21 -5.184 4.500 -5.157 1.00 0.79 S ATOM 320 CE MET A 21 -3.698 4.443 -6.147 1.00 1.41 C ATOM 0 H MET A 21 -4.859 8.433 -2.961 1.00 0.22 H new ATOM 0 HA MET A 21 -7.100 8.440 -4.869 1.00 0.24 H new ATOM 0 HB2 MET A 21 -6.234 6.297 -2.893 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.304 6.107 -4.268 1.00 0.24 H new ATOM 0 HG2 MET A 21 -5.279 6.821 -5.711 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.315 6.541 -4.274 1.00 0.30 H new ATOM 0 HE1 MET A 21 -3.845 3.761 -6.985 1.00 1.41 H new ATOM 0 HE2 MET A 21 -3.475 5.440 -6.526 1.00 1.41 H new ATOM 0 HE3 MET A 21 -2.867 4.093 -5.535 1.00 1.41 H new ATOM 330 N GLY A 22 -7.272 9.128 -1.781 1.00 0.18 N ATOM 331 CA GLY A 22 -8.099 9.392 -0.627 1.00 0.18 C ATOM 332 C GLY A 22 -7.836 8.395 0.479 1.00 0.16 C ATOM 333 O GLY A 22 -8.631 8.252 1.405 1.00 0.19 O ATOM 0 H GLY A 22 -6.328 9.511 -1.724 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -7.907 10.401 -0.263 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.150 9.351 -0.913 1.00 0.18 H new ATOM 337 N PHE A 23 -6.719 7.689 0.369 1.00 0.14 N ATOM 338 CA PHE A 23 -6.299 6.755 1.394 1.00 0.14 C ATOM 339 C PHE A 23 -5.092 7.301 2.131 1.00 0.11 C ATOM 340 O PHE A 23 -3.993 7.391 1.584 1.00 0.11 O ATOM 341 CB PHE A 23 -6.000 5.394 0.782 1.00 0.16 C ATOM 342 CG PHE A 23 -7.233 4.571 0.556 1.00 0.21 C ATOM 343 CD1 PHE A 23 -7.801 3.858 1.596 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.815 4.499 -0.702 1.00 0.30 C ATOM 345 CE1 PHE A 23 -8.928 3.086 1.389 1.00 0.32 C ATOM 346 CE2 PHE A 23 -8.941 3.729 -0.915 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.531 3.069 0.140 1.00 0.36 C ATOM 0 H PHE A 23 -6.086 7.749 -0.428 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.109 6.628 2.112 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.484 5.534 -0.168 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.320 4.848 1.437 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.359 3.905 2.580 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -7.382 5.051 -1.523 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.338 2.498 2.197 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -9.359 3.644 -1.907 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.461 2.539 -0.005 1.00 0.36 H new ATOM 357 N ILE A 24 -5.310 7.661 3.377 1.00 0.12 N ATOM 358 CA ILE A 24 -4.288 8.311 4.184 1.00 0.12 C ATOM 359 C ILE A 24 -4.074 7.581 5.491 1.00 0.15 C ATOM 360 O ILE A 24 -3.266 8.002 6.322 1.00 0.23 O ATOM 361 CB ILE A 24 -4.594 9.801 4.469 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.100 10.056 4.613 1.00 0.13 C ATOM 363 CG2 ILE A 24 -4.012 10.673 3.374 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.831 10.191 3.289 1.00 0.14 C ATOM 0 H ILE A 24 -6.195 7.514 3.862 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.375 8.271 3.590 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.126 10.060 5.419 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.544 9.238 5.180 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.250 10.966 5.194 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.234 11.719 3.585 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -2.932 10.532 3.332 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.451 10.396 2.416 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -7.890 10.370 3.475 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.415 11.027 2.727 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.713 9.273 2.713 1.00 0.14 H new ATOM 376 N ASN A 25 -4.796 6.487 5.667 1.00 0.18 N ATOM 377 CA ASN A 25 -4.467 5.535 6.705 1.00 0.21 C ATOM 378 C ASN A 25 -3.213 4.817 6.276 1.00 0.18 C ATOM 379 O ASN A 25 -3.269 3.705 5.750 1.00 0.17 O ATOM 380 CB ASN A 25 -5.582 4.511 6.958 1.00 0.28 C ATOM 381 CG ASN A 25 -6.461 4.279 5.751 1.00 1.19 C ATOM 382 OD1 ASN A 25 -5.955 3.528 4.795 1.00 1.80 O flip ATOM 383 ND2 ASN A 25 -7.566 4.813 5.659 1.00 1.84 N flip ATOM 0 H ASN A 25 -5.610 6.240 5.105 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.331 6.077 7.641 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -5.135 3.564 7.262 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -6.199 4.853 7.789 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -7.920 5.387 6.424 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -8.128 4.681 4.818 1.00 1.84 H new ATOM 390 N ARG A 26 -2.094 5.498 6.448 1.00 0.22 N ATOM 391 CA ARG A 26 -0.793 4.982 6.072 1.00 0.25 C ATOM 392 C ARG A 26 -0.632 3.564 6.582 1.00 0.23 C ATOM 393 O ARG A 26 -0.050 2.716 5.910 1.00 0.24 O ATOM 394 CB ARG A 26 0.289 5.894 6.630 1.00 0.45 C ATOM 395 CG ARG A 26 0.457 7.178 5.833 1.00 0.60 C ATOM 396 CD ARG A 26 1.192 6.927 4.525 1.00 0.51 C ATOM 397 NE ARG A 26 0.909 7.952 3.517 1.00 0.95 N ATOM 398 CZ ARG A 26 1.494 9.151 3.477 1.00 1.10 C ATOM 399 NH1 ARG A 26 2.355 9.510 4.423 1.00 1.42 N ATOM 400 NH2 ARG A 26 1.192 9.997 2.499 1.00 1.63 N ATOM 0 H ARG A 26 -2.064 6.432 6.856 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.703 4.960 4.986 1.00 0.25 H new ATOM 0 HB2 ARG A 26 0.048 6.144 7.663 1.00 0.45 H new ATOM 0 HB3 ARG A 26 1.237 5.356 6.645 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.522 7.610 5.625 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.007 7.908 6.427 1.00 0.60 H new ATOM 0 HD2 ARG A 26 2.265 6.895 4.715 1.00 0.51 H new ATOM 0 HD3 ARG A 26 0.908 5.950 4.134 1.00 0.51 H new ATOM 0 HE ARG A 26 0.219 7.735 2.798 1.00 0.95 H new ATOM 0 HH11 ARG A 26 2.572 8.868 5.185 1.00 1.42 H new ATOM 0 HH12 ARG A 26 2.799 10.428 4.387 1.00 1.42 H new ATOM 0 HH21 ARG A 26 0.516 9.729 1.784 1.00 1.63 H new ATOM 0 HH22 ARG A 26 1.636 10.915 2.463 1.00 1.63 H new ATOM 414 N GLU A 27 -1.203 3.321 7.753 1.00 0.25 N ATOM 415 CA GLU A 27 -1.278 1.995 8.330 1.00 0.29 C ATOM 416 C GLU A 27 -1.897 0.992 7.361 1.00 0.24 C ATOM 417 O GLU A 27 -1.238 0.052 6.927 1.00 0.26 O ATOM 418 CB GLU A 27 -2.121 2.069 9.595 1.00 0.42 C ATOM 419 CG GLU A 27 -1.481 2.900 10.690 1.00 0.79 C ATOM 420 CD GLU A 27 -2.431 3.196 11.825 1.00 1.58 C ATOM 421 OE1 GLU A 27 -2.743 2.270 12.600 1.00 1.79 O ATOM 422 OE2 GLU A 27 -2.858 4.363 11.956 1.00 2.44 O ATOM 0 H GLU A 27 -1.629 4.046 8.330 1.00 0.25 H new ATOM 0 HA GLU A 27 -0.268 1.653 8.555 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -3.096 2.491 9.350 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -2.295 1.060 9.968 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -0.610 2.373 11.079 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -1.123 3.838 10.267 1.00 0.79 H new ATOM 429 N ALA A 28 -3.145 1.222 6.984 1.00 0.22 N ATOM 430 CA ALA A 28 -3.867 0.268 6.166 1.00 0.21 C ATOM 431 C ALA A 28 -3.310 0.248 4.748 1.00 0.15 C ATOM 432 O ALA A 28 -3.230 -0.811 4.123 1.00 0.14 O ATOM 433 CB ALA A 28 -5.359 0.565 6.166 1.00 0.26 C ATOM 0 H ALA A 28 -3.675 2.058 7.231 1.00 0.22 H new ATOM 0 HA ALA A 28 -3.729 -0.723 6.598 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -5.876 -0.166 5.544 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -5.741 0.509 7.185 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.531 1.565 5.768 1.00 0.26 H new ATOM 439 N ASN A 29 -2.919 1.432 4.252 1.00 0.14 N ATOM 440 CA ASN A 29 -2.274 1.553 2.950 1.00 0.10 C ATOM 441 C ASN A 29 -1.122 0.557 2.825 1.00 0.10 C ATOM 442 O ASN A 29 -1.182 -0.375 2.021 1.00 0.09 O ATOM 443 CB ASN A 29 -1.738 2.979 2.725 1.00 0.11 C ATOM 444 CG ASN A 29 -2.822 4.031 2.560 1.00 0.11 C ATOM 445 OD1 ASN A 29 -3.944 3.870 3.021 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.481 5.137 1.902 1.00 0.11 N ATOM 0 H ASN A 29 -3.042 2.319 4.741 1.00 0.14 H new ATOM 0 HA ASN A 29 -3.026 1.335 2.192 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.105 3.255 3.568 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.106 2.982 1.837 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.164 5.883 1.769 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.537 5.239 1.531 1.00 0.11 H new ATOM 453 N LEU A 30 -0.089 0.717 3.651 1.00 0.11 N ATOM 454 CA LEU A 30 1.102 -0.102 3.488 1.00 0.12 C ATOM 455 C LEU A 30 0.894 -1.520 3.969 1.00 0.11 C ATOM 456 O LEU A 30 1.573 -2.406 3.498 1.00 0.11 O ATOM 457 CB LEU A 30 2.355 0.516 4.129 1.00 0.17 C ATOM 458 CG LEU A 30 2.235 1.052 5.558 1.00 0.21 C ATOM 459 CD1 LEU A 30 2.019 -0.061 6.574 1.00 0.24 C ATOM 460 CD2 LEU A 30 3.489 1.830 5.910 1.00 0.27 C ATOM 0 H LEU A 30 -0.054 1.388 4.418 1.00 0.11 H new ATOM 0 HA LEU A 30 1.281 -0.136 2.413 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.143 -0.237 4.119 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.689 1.335 3.491 1.00 0.17 H new ATOM 0 HG LEU A 30 1.361 1.703 5.597 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.940 0.368 7.573 1.00 0.24 H new ATOM 0 HD12 LEU A 30 1.101 -0.598 6.336 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.862 -0.752 6.542 1.00 0.24 H new ATOM 0 HD21 LEU A 30 3.406 2.213 6.927 1.00 0.27 H new ATOM 0 HD22 LEU A 30 4.356 1.174 5.839 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.607 2.663 5.217 1.00 0.27 H new ATOM 472 N GLN A 31 -0.045 -1.751 4.890 1.00 0.11 N ATOM 473 CA GLN A 31 -0.356 -3.120 5.306 1.00 0.13 C ATOM 474 C GLN A 31 -0.855 -3.910 4.109 1.00 0.09 C ATOM 475 O GLN A 31 -0.564 -5.102 3.950 1.00 0.09 O ATOM 476 CB GLN A 31 -1.415 -3.145 6.408 1.00 0.20 C ATOM 477 CG GLN A 31 -0.895 -2.744 7.779 1.00 0.30 C ATOM 478 CD GLN A 31 0.141 -3.704 8.355 1.00 1.19 C ATOM 479 OE1 GLN A 31 0.007 -4.994 8.075 1.00 1.52 O flip ATOM 480 NE2 GLN A 31 1.044 -3.289 9.084 1.00 2.18 N flip ATOM 0 H GLN A 31 -0.592 -1.025 5.353 1.00 0.11 H new ATOM 0 HA GLN A 31 0.555 -3.569 5.702 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -2.229 -2.475 6.130 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -1.835 -4.149 6.470 1.00 0.20 H new ATOM 0 HG2 GLN A 31 -0.456 -1.749 7.713 1.00 0.30 H new ATOM 0 HG3 GLN A 31 -1.736 -2.676 8.469 1.00 0.30 H new ATOM 0 HE21 GLN A 31 1.122 -2.291 9.282 1.00 2.18 H new ATOM 0 HE22 GLN A 31 1.713 -3.943 9.490 1.00 2.18 H new ATOM 489 N ALA A 32 -1.570 -3.208 3.249 1.00 0.09 N ATOM 490 CA ALA A 32 -2.102 -3.804 2.035 1.00 0.09 C ATOM 491 C ALA A 32 -0.966 -4.011 1.055 1.00 0.06 C ATOM 492 O ALA A 32 -0.935 -4.992 0.306 1.00 0.08 O ATOM 493 CB ALA A 32 -3.191 -2.927 1.431 1.00 0.12 C ATOM 0 H ALA A 32 -1.797 -2.221 3.369 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.557 -4.766 2.271 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.573 -3.395 0.524 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -4.003 -2.810 2.148 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.777 -1.948 1.188 1.00 0.12 H new ATOM 499 N LEU A 33 -0.004 -3.098 1.100 1.00 0.05 N ATOM 500 CA LEU A 33 1.185 -3.219 0.286 1.00 0.08 C ATOM 501 C LEU A 33 2.144 -4.257 0.869 1.00 0.09 C ATOM 502 O LEU A 33 3.004 -4.756 0.163 1.00 0.12 O ATOM 503 CB LEU A 33 1.892 -1.872 0.140 1.00 0.11 C ATOM 504 CG LEU A 33 1.366 -0.956 -0.971 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.361 0.061 -0.455 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.520 -0.248 -1.636 1.00 0.20 C ATOM 0 H LEU A 33 -0.030 -2.268 1.693 1.00 0.05 H new ATOM 0 HA LEU A 33 0.873 -3.553 -0.704 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.818 -1.340 1.088 1.00 0.11 H new ATOM 0 HB3 LEU A 33 2.951 -2.057 -0.039 1.00 0.11 H new ATOM 0 HG LEU A 33 0.847 -1.584 -1.695 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.019 0.685 -1.280 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.490 -0.459 -0.016 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.833 0.687 0.302 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.142 0.402 -2.425 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.054 0.350 -0.898 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.199 -0.984 -2.066 1.00 0.20 H new ATOM 518 N ILE A 34 2.013 -4.568 2.157 1.00 0.08 N ATOM 519 CA ILE A 34 2.806 -5.632 2.763 1.00 0.11 C ATOM 520 C ILE A 34 2.334 -6.969 2.228 1.00 0.11 C ATOM 521 O ILE A 34 3.135 -7.848 1.913 1.00 0.19 O ATOM 522 CB ILE A 34 2.704 -5.664 4.309 1.00 0.16 C ATOM 523 CG1 ILE A 34 3.091 -4.316 4.919 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.581 -6.776 4.873 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.203 -4.328 6.430 1.00 0.34 C ATOM 0 H ILE A 34 1.370 -4.101 2.796 1.00 0.08 H new ATOM 0 HA ILE A 34 3.846 -5.436 2.504 1.00 0.11 H new ATOM 0 HB ILE A 34 1.666 -5.864 4.575 1.00 0.16 H new ATOM 0 HG12 ILE A 34 4.045 -4.000 4.498 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.351 -3.571 4.627 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.500 -6.787 5.960 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.252 -7.736 4.475 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.618 -6.601 4.588 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.481 -3.335 6.782 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.244 -4.612 6.864 1.00 0.34 H new ATOM 0 HD13 ILE A 34 3.965 -5.046 6.733 1.00 0.34 H new ATOM 537 N ALA A 35 1.020 -7.103 2.112 1.00 0.11 N ATOM 538 CA ALA A 35 0.429 -8.328 1.617 1.00 0.14 C ATOM 539 C ALA A 35 0.689 -8.504 0.122 1.00 0.12 C ATOM 540 O ALA A 35 0.860 -9.626 -0.355 1.00 0.19 O ATOM 541 CB ALA A 35 -1.061 -8.337 1.912 1.00 0.23 C ATOM 0 H ALA A 35 0.347 -6.376 2.355 1.00 0.11 H new ATOM 0 HA ALA A 35 0.896 -9.169 2.130 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.501 -9.261 1.537 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.219 -8.270 2.988 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.534 -7.486 1.422 1.00 0.23 H new ATOM 547 N THR A 36 0.736 -7.393 -0.614 1.00 0.12 N ATOM 548 CA THR A 36 0.918 -7.448 -2.062 1.00 0.14 C ATOM 549 C THR A 36 2.380 -7.263 -2.461 1.00 0.14 C ATOM 550 O THR A 36 2.778 -7.606 -3.578 1.00 0.17 O ATOM 551 CB THR A 36 0.083 -6.359 -2.751 1.00 0.16 C ATOM 552 OG1 THR A 36 0.510 -5.065 -2.308 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.392 -6.532 -2.442 1.00 0.17 C ATOM 0 H THR A 36 0.651 -6.451 -0.233 1.00 0.12 H new ATOM 0 HA THR A 36 0.589 -8.436 -2.382 1.00 0.14 H new ATOM 0 HB THR A 36 0.229 -6.448 -3.827 1.00 0.16 H new ATOM 0 HG1 THR A 36 0.234 -4.388 -2.961 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.963 -5.749 -2.941 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.726 -7.507 -2.797 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.549 -6.465 -1.365 1.00 0.17 H new ATOM 561 N GLY A 37 3.169 -6.712 -1.549 1.00 0.14 N ATOM 562 CA GLY A 37 4.572 -6.459 -1.815 1.00 0.17 C ATOM 563 C GLY A 37 4.789 -5.273 -2.733 1.00 0.20 C ATOM 564 O GLY A 37 5.731 -5.264 -3.525 1.00 0.29 O ATOM 0 H GLY A 37 2.858 -6.433 -0.619 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.090 -6.283 -0.872 1.00 0.17 H new ATOM 0 HA3 GLY A 37 5.018 -7.347 -2.263 1.00 0.17 H new ATOM 568 N GLY A 38 3.918 -4.273 -2.638 1.00 0.17 N ATOM 569 CA GLY A 38 4.088 -3.075 -3.429 1.00 0.25 C ATOM 570 C GLY A 38 3.282 -3.139 -4.691 1.00 0.21 C ATOM 571 O GLY A 38 3.423 -2.299 -5.580 1.00 0.37 O ATOM 0 H GLY A 38 3.101 -4.274 -2.028 1.00 0.17 H new ATOM 0 HA2 GLY A 38 3.786 -2.205 -2.846 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.142 -2.944 -3.674 1.00 0.25 H new ATOM 575 N ASP A 39 2.411 -4.130 -4.759 1.00 0.11 N ATOM 576 CA ASP A 39 1.484 -4.230 -5.867 1.00 0.14 C ATOM 577 C ASP A 39 0.280 -3.421 -5.487 1.00 0.13 C ATOM 578 O ASP A 39 -0.650 -3.913 -4.846 1.00 0.16 O ATOM 579 CB ASP A 39 1.075 -5.668 -6.178 1.00 0.20 C ATOM 580 CG ASP A 39 0.238 -5.762 -7.447 1.00 0.28 C ATOM 581 OD1 ASP A 39 -0.882 -5.200 -7.487 1.00 0.52 O ATOM 582 OD2 ASP A 39 0.699 -6.391 -8.420 1.00 0.64 O ATOM 0 H ASP A 39 2.328 -4.872 -4.064 1.00 0.11 H new ATOM 0 HA ASP A 39 1.963 -3.859 -6.773 1.00 0.14 H new ATOM 0 HB2 ASP A 39 1.968 -6.283 -6.286 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.509 -6.073 -5.339 1.00 0.20 H new ATOM 587 N ILE A 40 0.336 -2.156 -5.818 1.00 0.15 N ATOM 588 CA ILE A 40 -0.602 -1.223 -5.271 1.00 0.17 C ATOM 589 C ILE A 40 -1.998 -1.429 -5.839 1.00 0.19 C ATOM 590 O ILE A 40 -2.968 -1.075 -5.200 1.00 0.22 O ATOM 591 CB ILE A 40 -0.132 0.221 -5.460 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.588 1.038 -4.254 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.634 0.807 -6.781 1.00 0.29 C ATOM 594 CD1 ILE A 40 -0.664 2.527 -4.506 1.00 0.52 C ATOM 0 H ILE A 40 1.019 -1.755 -6.460 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.656 -1.414 -4.199 1.00 0.17 H new ATOM 0 HB ILE A 40 0.956 0.250 -5.518 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -1.570 0.684 -3.940 1.00 0.25 H new ATOM 0 HG13 ILE A 40 0.097 0.856 -3.426 1.00 0.25 H new ATOM 0 HG21 ILE A 40 -0.281 1.833 -6.881 1.00 0.29 H new ATOM 0 HG22 ILE A 40 -0.255 0.210 -7.611 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.724 0.795 -6.793 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -0.996 3.033 -3.599 1.00 0.52 H new ATOM 0 HD12 ILE A 40 0.321 2.899 -4.790 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -1.372 2.724 -5.311 1.00 0.52 H new ATOM 606 N ASN A 41 -2.097 -2.048 -7.011 1.00 0.19 N ATOM 607 CA ASN A 41 -3.396 -2.342 -7.607 1.00 0.26 C ATOM 608 C ASN A 41 -4.142 -3.294 -6.695 1.00 0.24 C ATOM 609 O ASN A 41 -5.285 -3.039 -6.286 1.00 0.26 O ATOM 610 CB ASN A 41 -3.248 -2.986 -8.990 1.00 0.33 C ATOM 611 CG ASN A 41 -2.272 -2.250 -9.884 1.00 0.68 C ATOM 612 OD1 ASN A 41 -2.627 -1.284 -10.558 1.00 1.29 O ATOM 613 ND2 ASN A 41 -1.032 -2.723 -9.920 1.00 0.64 N ATOM 0 H ASN A 41 -1.297 -2.355 -7.565 1.00 0.19 H new ATOM 0 HA ASN A 41 -3.942 -1.406 -7.727 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -2.916 -4.017 -8.871 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -4.223 -3.019 -9.476 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -0.336 -2.283 -10.522 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -0.776 -3.526 -9.346 1.00 0.64 H new ATOM 620 N ALA A 42 -3.458 -4.375 -6.342 1.00 0.22 N ATOM 621 CA ALA A 42 -4.007 -5.355 -5.432 1.00 0.22 C ATOM 622 C ALA A 42 -4.187 -4.738 -4.050 1.00 0.22 C ATOM 623 O ALA A 42 -5.127 -5.061 -3.334 1.00 0.29 O ATOM 624 CB ALA A 42 -3.114 -6.584 -5.371 1.00 0.22 C ATOM 0 H ALA A 42 -2.519 -4.590 -6.677 1.00 0.22 H new ATOM 0 HA ALA A 42 -4.984 -5.671 -5.797 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.542 -7.311 -4.681 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.037 -7.027 -6.364 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.122 -6.296 -5.024 1.00 0.22 H new ATOM 630 N ALA A 43 -3.283 -3.836 -3.687 1.00 0.17 N ATOM 631 CA ALA A 43 -3.383 -3.107 -2.427 1.00 0.19 C ATOM 632 C ALA A 43 -4.691 -2.318 -2.338 1.00 0.22 C ATOM 633 O ALA A 43 -5.406 -2.410 -1.342 1.00 0.24 O ATOM 634 CB ALA A 43 -2.195 -2.174 -2.259 1.00 0.19 C ATOM 0 H ALA A 43 -2.469 -3.591 -4.250 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.378 -3.839 -1.619 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.284 -1.638 -1.314 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.273 -2.755 -2.260 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.175 -1.459 -3.082 1.00 0.19 H new ATOM 640 N ILE A 44 -5.015 -1.559 -3.389 1.00 0.24 N ATOM 641 CA ILE A 44 -6.232 -0.751 -3.394 1.00 0.28 C ATOM 642 C ILE A 44 -7.451 -1.650 -3.303 1.00 0.32 C ATOM 643 O ILE A 44 -8.365 -1.398 -2.517 1.00 0.38 O ATOM 644 CB ILE A 44 -6.380 0.121 -4.661 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.057 0.762 -5.048 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.417 1.206 -4.413 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.026 1.242 -6.481 1.00 0.36 C ATOM 0 H ILE A 44 -4.455 -1.489 -4.239 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.157 -0.089 -2.532 1.00 0.28 H new ATOM 0 HB ILE A 44 -6.700 -0.521 -5.481 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.861 1.605 -4.385 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -4.253 0.042 -4.895 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.521 1.821 -5.307 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -8.376 0.745 -4.176 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -7.098 1.830 -3.578 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.055 1.689 -6.694 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -5.192 0.398 -7.151 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.809 1.985 -6.633 1.00 0.36 H new ATOM 659 N GLU A 45 -7.463 -2.714 -4.095 1.00 0.31 N ATOM 660 CA GLU A 45 -8.609 -3.608 -4.112 1.00 0.39 C ATOM 661 C GLU A 45 -8.707 -4.381 -2.798 1.00 0.35 C ATOM 662 O GLU A 45 -9.763 -4.903 -2.459 1.00 0.41 O ATOM 663 CB GLU A 45 -8.553 -4.560 -5.307 1.00 0.51 C ATOM 664 CG GLU A 45 -7.610 -5.730 -5.131 1.00 1.14 C ATOM 665 CD GLU A 45 -7.551 -6.602 -6.363 1.00 1.68 C ATOM 666 OE1 GLU A 45 -6.832 -6.241 -7.314 1.00 2.35 O ATOM 667 OE2 GLU A 45 -8.206 -7.662 -6.372 1.00 2.01 O ATOM 0 H GLU A 45 -6.704 -2.975 -4.724 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.508 -3.001 -4.219 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -9.556 -4.943 -5.498 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -8.253 -3.997 -6.191 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -6.611 -5.359 -4.902 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -7.931 -6.329 -4.279 1.00 1.14 H new ATOM 674 N ARG A 46 -7.609 -4.452 -2.053 1.00 0.29 N ATOM 675 CA ARG A 46 -7.653 -5.044 -0.723 1.00 0.30 C ATOM 676 C ARG A 46 -8.246 -4.054 0.267 1.00 0.30 C ATOM 677 O ARG A 46 -8.969 -4.439 1.174 1.00 0.38 O ATOM 678 CB ARG A 46 -6.270 -5.472 -0.232 1.00 0.37 C ATOM 679 CG ARG A 46 -5.704 -6.705 -0.914 1.00 0.47 C ATOM 680 CD ARG A 46 -4.443 -7.176 -0.208 1.00 0.53 C ATOM 681 NE ARG A 46 -3.736 -8.234 -0.943 1.00 1.35 N ATOM 682 CZ ARG A 46 -3.289 -9.373 -0.400 1.00 1.50 C ATOM 683 NH1 ARG A 46 -3.726 -9.786 0.783 1.00 1.48 N ATOM 684 NH2 ARG A 46 -2.438 -10.137 -1.067 1.00 2.47 N ATOM 0 H ARG A 46 -6.692 -4.113 -2.342 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.277 -5.935 -0.791 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.576 -4.644 -0.377 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.323 -5.660 0.840 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -6.448 -7.502 -0.912 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -5.481 -6.480 -1.957 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.773 -6.328 -0.068 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -4.704 -7.543 0.785 1.00 0.53 H new ATOM 0 HE ARG A 46 -3.574 -8.090 -1.940 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -4.414 -9.233 1.294 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -3.374 -10.657 1.181 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -2.122 -9.858 -1.996 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -2.098 -11.005 -0.652 1.00 2.47 H new ATOM 698 N LEU A 47 -7.944 -2.773 0.072 1.00 0.27 N ATOM 699 CA LEU A 47 -8.468 -1.718 0.933 1.00 0.28 C ATOM 700 C LEU A 47 -9.981 -1.620 0.804 1.00 0.36 C ATOM 701 O LEU A 47 -10.700 -1.615 1.800 1.00 0.45 O ATOM 702 CB LEU A 47 -7.829 -0.370 0.577 1.00 0.27 C ATOM 703 CG LEU A 47 -6.327 -0.272 0.836 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.787 1.029 0.273 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.030 -0.366 2.325 1.00 0.26 C ATOM 0 H LEU A 47 -7.337 -2.440 -0.677 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.220 -1.968 1.964 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -8.013 -0.166 -0.478 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.331 0.413 1.145 1.00 0.27 H new ATOM 0 HG LEU A 47 -5.834 -1.106 0.337 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.715 1.090 0.462 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -5.968 1.064 -0.801 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -6.289 1.869 0.753 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -4.954 -0.294 2.487 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -6.531 0.449 2.848 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -6.391 -1.320 2.709 1.00 0.26 H new