USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=6 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= -0.0199 K(o=-0.02,f=-1.1) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.785 F(o=-1.4!,f=-0.79) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN :FLIP amide:sc= -1.2 F(o=-4!,f=-1.2) USER MOD Single : A 19 ASN : amide:sc= -0.423! C(o=-0.42!,f=-12!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN :FLIP amide:sc= 0 F(o=-1.7!,f=0) USER MOD Single : A 29 ASN : amide:sc= -1.29! C(o=-1.3!,f=-2.1!) USER MOD Single : A 31 GLN :FLIP amide:sc= -0.658 F(o=-3!,f=-0.66) USER MOD Single : A 36 THR OG1 : rot -82:sc= -1.21! USER MOD Single : A 41 ASN : amide:sc= 0.104 X(o=0.1,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.385 1.319 -1.075 1.00 0.31 N ATOM 124 CA ARG A 10 8.358 0.841 -1.983 1.00 0.30 C ATOM 125 C ARG A 10 7.001 1.319 -1.483 1.00 0.21 C ATOM 126 O ARG A 10 6.209 1.922 -2.225 1.00 0.18 O ATOM 127 CB ARG A 10 8.364 -0.697 -2.071 1.00 0.39 C ATOM 128 CG ARG A 10 9.741 -1.306 -2.307 1.00 0.52 C ATOM 129 CD ARG A 10 10.316 -0.894 -3.652 1.00 0.71 C ATOM 130 NE ARG A 10 9.468 -1.319 -4.766 1.00 1.28 N ATOM 131 CZ ARG A 10 9.156 -0.540 -5.799 1.00 1.73 C ATOM 132 NH1 ARG A 10 9.667 0.683 -5.886 1.00 1.45 N ATOM 133 NH2 ARG A 10 8.342 -0.979 -6.751 1.00 2.74 N ATOM 0 HA ARG A 10 8.558 1.236 -2.979 1.00 0.30 H new ATOM 0 HB2 ARG A 10 7.953 -1.104 -1.147 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.700 -1.006 -2.878 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.418 -0.994 -1.511 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.671 -2.393 -2.259 1.00 0.52 H new ATOM 0 HD2 ARG A 10 10.434 0.189 -3.679 1.00 0.71 H new ATOM 0 HD3 ARG A 10 11.310 -1.326 -3.768 1.00 0.71 H new ATOM 0 HE ARG A 10 9.094 -2.268 -4.750 1.00 1.28 H new ATOM 0 HH11 ARG A 10 10.298 1.025 -5.161 1.00 1.45 H new ATOM 0 HH12 ARG A 10 9.428 1.280 -6.678 1.00 1.45 H new ATOM 0 HH21 ARG A 10 7.951 -1.919 -6.694 1.00 2.74 H new ATOM 0 HH22 ARG A 10 8.108 -0.376 -7.540 1.00 2.74 H new ATOM 147 N PHE A 11 6.764 1.086 -0.195 1.00 0.19 N ATOM 148 CA PHE A 11 5.475 1.362 0.410 1.00 0.17 C ATOM 149 C PHE A 11 5.125 2.842 0.354 1.00 0.15 C ATOM 150 O PHE A 11 4.103 3.191 -0.206 1.00 0.12 O ATOM 151 CB PHE A 11 5.421 0.865 1.863 1.00 0.22 C ATOM 152 CG PHE A 11 5.478 -0.636 2.005 1.00 0.21 C ATOM 153 CD1 PHE A 11 5.392 -1.453 0.889 1.00 0.56 C ATOM 154 CD2 PHE A 11 5.621 -1.227 3.250 1.00 0.44 C ATOM 155 CE1 PHE A 11 5.452 -2.825 1.015 1.00 0.56 C ATOM 156 CE2 PHE A 11 5.684 -2.598 3.381 1.00 0.46 C ATOM 157 CZ PHE A 11 5.570 -3.399 2.267 1.00 0.23 C ATOM 0 H PHE A 11 7.456 0.704 0.449 1.00 0.19 H new ATOM 0 HA PHE A 11 4.734 0.817 -0.174 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.252 1.303 2.416 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.503 1.228 2.326 1.00 0.22 H new ATOM 0 HD1 PHE A 11 5.277 -1.011 -0.090 1.00 0.56 H new ATOM 0 HD2 PHE A 11 5.684 -0.605 4.130 1.00 0.44 H new ATOM 0 HE1 PHE A 11 5.407 -3.451 0.136 1.00 0.56 H new ATOM 0 HE2 PHE A 11 5.822 -3.043 4.355 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.573 -4.474 2.371 1.00 0.23 H new ATOM 167 N GLN A 12 5.995 3.708 0.877 1.00 0.20 N ATOM 168 CA GLN A 12 5.683 5.138 1.009 1.00 0.22 C ATOM 169 C GLN A 12 5.320 5.764 -0.333 1.00 0.20 C ATOM 170 O GLN A 12 4.373 6.542 -0.420 1.00 0.21 O ATOM 171 CB GLN A 12 6.862 5.897 1.616 1.00 0.32 C ATOM 172 CG GLN A 12 6.575 7.363 1.895 1.00 0.36 C ATOM 173 CD GLN A 12 7.825 8.141 2.253 1.00 0.54 C ATOM 174 OE1 GLN A 12 8.917 7.831 1.780 1.00 1.14 O ATOM 175 NE2 GLN A 12 7.678 9.151 3.093 1.00 1.26 N ATOM 0 H GLN A 12 6.921 3.447 1.217 1.00 0.20 H new ATOM 0 HA GLN A 12 4.821 5.214 1.671 1.00 0.22 H new ATOM 0 HB2 GLN A 12 7.153 5.411 2.547 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.714 5.826 0.939 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.110 7.812 1.017 1.00 0.36 H new ATOM 0 HG3 GLN A 12 5.857 7.440 2.711 1.00 0.36 H new ATOM 0 HE21 GLN A 12 6.755 9.376 3.463 1.00 1.26 H new ATOM 0 HE22 GLN A 12 8.488 9.705 3.371 1.00 1.26 H new ATOM 184 N GLN A 13 6.063 5.416 -1.375 1.00 0.21 N ATOM 185 CA GLN A 13 5.784 5.938 -2.706 1.00 0.23 C ATOM 186 C GLN A 13 4.389 5.541 -3.141 1.00 0.19 C ATOM 187 O GLN A 13 3.600 6.364 -3.622 1.00 0.21 O ATOM 188 CB GLN A 13 6.821 5.437 -3.707 1.00 0.28 C ATOM 189 CG GLN A 13 8.168 6.104 -3.521 1.00 0.37 C ATOM 190 CD GLN A 13 8.038 7.602 -3.509 1.00 0.59 C ATOM 191 OE1 GLN A 13 7.805 8.151 -2.339 1.00 1.19 O flip ATOM 192 NE2 GLN A 13 8.131 8.260 -4.545 1.00 0.44 N flip ATOM 0 H GLN A 13 6.858 4.779 -1.326 1.00 0.21 H new ATOM 0 HA GLN A 13 5.841 7.026 -2.672 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.934 4.358 -3.600 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.464 5.621 -4.720 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.617 5.768 -2.586 1.00 0.37 H new ATOM 0 HG3 GLN A 13 8.840 5.801 -4.324 1.00 0.37 H new ATOM 0 HE21 GLN A 13 8.313 7.791 -5.432 1.00 0.44 H new ATOM 0 HE22 GLN A 13 8.026 9.274 -4.516 1.00 0.44 H new ATOM 201 N GLN A 14 4.079 4.282 -2.924 1.00 0.16 N ATOM 202 CA GLN A 14 2.748 3.787 -3.220 1.00 0.15 C ATOM 203 C GLN A 14 1.721 4.297 -2.202 1.00 0.13 C ATOM 204 O GLN A 14 0.524 4.327 -2.483 1.00 0.14 O ATOM 205 CB GLN A 14 2.728 2.268 -3.273 1.00 0.16 C ATOM 206 CG GLN A 14 3.049 1.684 -4.642 1.00 0.22 C ATOM 207 CD GLN A 14 4.523 1.654 -4.967 1.00 0.53 C ATOM 208 OE1 GLN A 14 5.078 2.614 -5.497 1.00 1.24 O ATOM 209 NE2 GLN A 14 5.159 0.532 -4.673 1.00 0.37 N ATOM 0 H GLN A 14 4.722 3.586 -2.547 1.00 0.16 H new ATOM 0 HA GLN A 14 2.471 4.171 -4.202 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.445 1.881 -2.549 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.743 1.918 -2.964 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.655 0.669 -4.694 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.531 2.266 -5.404 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.656 -0.239 -4.233 1.00 0.37 H new ATOM 0 HE22 GLN A 14 6.152 0.438 -4.886 1.00 0.37 H new ATOM 218 N LEU A 15 2.188 4.706 -1.031 1.00 0.13 N ATOM 219 CA LEU A 15 1.310 5.240 0.000 1.00 0.13 C ATOM 220 C LEU A 15 0.851 6.628 -0.372 1.00 0.15 C ATOM 221 O LEU A 15 -0.289 6.983 -0.110 1.00 0.17 O ATOM 222 CB LEU A 15 1.980 5.282 1.377 1.00 0.15 C ATOM 223 CG LEU A 15 2.419 3.933 1.939 1.00 0.14 C ATOM 224 CD1 LEU A 15 2.617 4.019 3.440 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.416 2.855 1.599 1.00 0.16 C ATOM 0 H LEU A 15 3.174 4.678 -0.771 1.00 0.13 H new ATOM 0 HA LEU A 15 0.456 4.566 0.065 1.00 0.13 H new ATOM 0 HB2 LEU A 15 2.853 5.932 1.316 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.289 5.742 2.083 1.00 0.15 H new ATOM 0 HG LEU A 15 3.371 3.669 1.479 1.00 0.14 H new ATOM 0 HD11 LEU A 15 2.930 3.047 3.822 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.384 4.761 3.664 1.00 0.20 H new ATOM 0 HD13 LEU A 15 1.680 4.311 3.914 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.751 1.903 2.011 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.446 3.113 2.025 1.00 0.16 H new ATOM 0 HD23 LEU A 15 1.326 2.770 0.516 1.00 0.16 H new ATOM 237 N GLU A 16 1.744 7.409 -0.973 1.00 0.16 N ATOM 238 CA GLU A 16 1.382 8.726 -1.489 1.00 0.19 C ATOM 239 C GLU A 16 0.472 8.562 -2.698 1.00 0.16 C ATOM 240 O GLU A 16 -0.376 9.407 -2.990 1.00 0.17 O ATOM 241 CB GLU A 16 2.621 9.525 -1.883 1.00 0.28 C ATOM 242 CG GLU A 16 3.679 9.585 -0.800 1.00 0.37 C ATOM 243 CD GLU A 16 4.816 10.527 -1.149 1.00 0.54 C ATOM 244 OE1 GLU A 16 5.736 10.108 -1.884 1.00 0.62 O ATOM 245 OE2 GLU A 16 4.806 11.684 -0.682 1.00 0.88 O ATOM 0 H GLU A 16 2.721 7.154 -1.115 1.00 0.16 H new ATOM 0 HA GLU A 16 0.862 9.273 -0.702 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.057 9.084 -2.780 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.320 10.540 -2.141 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.219 9.906 0.135 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.079 8.585 -0.632 1.00 0.37 H new ATOM 252 N GLN A 17 0.650 7.453 -3.387 1.00 0.15 N ATOM 253 CA GLN A 17 -0.216 7.096 -4.491 1.00 0.17 C ATOM 254 C GLN A 17 -1.624 6.776 -3.983 1.00 0.17 C ATOM 255 O GLN A 17 -2.612 7.260 -4.527 1.00 0.22 O ATOM 256 CB GLN A 17 0.371 5.905 -5.215 1.00 0.18 C ATOM 257 CG GLN A 17 -0.367 5.525 -6.489 1.00 0.27 C ATOM 258 CD GLN A 17 0.454 4.618 -7.388 1.00 0.27 C ATOM 259 OE1 GLN A 17 1.328 3.823 -6.790 1.00 0.37 O flip ATOM 260 NE2 GLN A 17 0.310 4.636 -8.609 1.00 0.18 N flip ATOM 0 H GLN A 17 1.393 6.779 -3.199 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.290 7.937 -5.181 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.411 6.120 -5.461 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.373 5.049 -4.540 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.300 5.025 -6.229 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -0.631 6.430 -7.036 1.00 0.27 H new ATOM 0 HE21 GLN A 17 -0.374 5.263 -9.033 1.00 0.18 H new ATOM 0 HE22 GLN A 17 0.875 4.024 -9.198 1.00 0.18 H new ATOM 269 N LEU A 18 -1.711 5.976 -2.920 1.00 0.14 N ATOM 270 CA LEU A 18 -2.995 5.688 -2.286 1.00 0.14 C ATOM 271 C LEU A 18 -3.516 6.948 -1.643 1.00 0.13 C ATOM 272 O LEU A 18 -4.717 7.185 -1.552 1.00 0.15 O ATOM 273 CB LEU A 18 -2.850 4.622 -1.215 1.00 0.12 C ATOM 274 CG LEU A 18 -2.722 3.192 -1.701 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.449 2.314 -0.514 1.00 0.16 C ATOM 276 CD2 LEU A 18 -3.990 2.741 -2.400 1.00 0.17 C ATOM 0 H LEU A 18 -0.911 5.519 -2.483 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.683 5.326 -3.050 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -1.972 4.859 -0.614 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.714 4.682 -0.554 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.905 3.124 -2.420 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.353 1.279 -0.842 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.523 2.630 -0.033 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.272 2.395 0.196 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.872 1.712 -2.739 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.829 2.801 -1.706 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.182 3.386 -3.258 1.00 0.17 H new ATOM 288 N ASN A 19 -2.571 7.741 -1.199 1.00 0.13 N ATOM 289 CA ASN A 19 -2.830 9.036 -0.606 1.00 0.15 C ATOM 290 C ASN A 19 -3.605 9.906 -1.579 1.00 0.18 C ATOM 291 O ASN A 19 -4.428 10.732 -1.191 1.00 0.20 O ATOM 292 CB ASN A 19 -1.487 9.679 -0.272 1.00 0.17 C ATOM 293 CG ASN A 19 -1.582 10.852 0.677 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.557 10.670 1.890 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.646 12.055 0.139 1.00 0.25 N ATOM 0 H ASN A 19 -1.580 7.502 -1.239 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.427 8.927 0.299 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.834 8.924 0.165 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -1.016 10.011 -1.197 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.677 12.880 0.738 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.665 12.160 -0.875 1.00 0.25 H new ATOM 302 N SER A 20 -3.355 9.660 -2.851 1.00 0.21 N ATOM 303 CA SER A 20 -3.987 10.409 -3.931 1.00 0.26 C ATOM 304 C SER A 20 -5.367 9.828 -4.228 1.00 0.26 C ATOM 305 O SER A 20 -6.234 10.492 -4.798 1.00 0.34 O ATOM 306 CB SER A 20 -3.102 10.355 -5.181 1.00 0.36 C ATOM 307 OG SER A 20 -3.540 11.267 -6.168 1.00 0.66 O ATOM 0 H SER A 20 -2.710 8.937 -3.169 1.00 0.21 H new ATOM 0 HA SER A 20 -4.107 11.450 -3.629 1.00 0.26 H new ATOM 0 HB2 SER A 20 -2.071 10.581 -4.908 1.00 0.36 H new ATOM 0 HB3 SER A 20 -3.109 9.344 -5.589 1.00 0.36 H new ATOM 0 HG SER A 20 -2.953 11.208 -6.951 1.00 0.66 H new ATOM 313 N MET A 21 -5.560 8.589 -3.800 1.00 0.22 N ATOM 314 CA MET A 21 -6.808 7.858 -4.009 1.00 0.24 C ATOM 315 C MET A 21 -7.840 8.291 -2.979 1.00 0.25 C ATOM 316 O MET A 21 -9.038 8.061 -3.132 1.00 0.38 O ATOM 317 CB MET A 21 -6.537 6.365 -3.842 1.00 0.24 C ATOM 318 CG MET A 21 -5.362 5.881 -4.659 1.00 0.30 C ATOM 319 SD MET A 21 -5.775 5.608 -6.388 1.00 0.79 S ATOM 320 CE MET A 21 -4.151 5.266 -7.044 1.00 1.41 C ATOM 0 H MET A 21 -4.852 8.056 -3.294 1.00 0.22 H new ATOM 0 HA MET A 21 -7.188 8.066 -5.009 1.00 0.24 H new ATOM 0 HB2 MET A 21 -6.353 6.151 -2.789 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.427 5.806 -4.130 1.00 0.24 H new ATOM 0 HG2 MET A 21 -4.556 6.612 -4.595 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.986 4.952 -4.230 1.00 0.30 H new ATOM 0 HE1 MET A 21 -4.224 5.073 -8.114 1.00 1.41 H new ATOM 0 HE2 MET A 21 -3.502 6.125 -6.874 1.00 1.41 H new ATOM 0 HE3 MET A 21 -3.734 4.391 -6.545 1.00 1.41 H new ATOM 330 N GLY A 22 -7.348 8.916 -1.923 1.00 0.18 N ATOM 331 CA GLY A 22 -8.182 9.228 -0.789 1.00 0.18 C ATOM 332 C GLY A 22 -7.913 8.266 0.342 1.00 0.16 C ATOM 333 O GLY A 22 -8.680 8.179 1.300 1.00 0.19 O ATOM 0 H GLY A 22 -6.377 9.214 -1.833 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -7.991 10.249 -0.459 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.232 9.177 -1.077 1.00 0.18 H new ATOM 337 N PHE A 23 -6.816 7.525 0.217 1.00 0.14 N ATOM 338 CA PHE A 23 -6.403 6.592 1.249 1.00 0.14 C ATOM 339 C PHE A 23 -5.215 7.139 2.031 1.00 0.11 C ATOM 340 O PHE A 23 -4.098 7.210 1.527 1.00 0.11 O ATOM 341 CB PHE A 23 -6.074 5.243 0.619 1.00 0.16 C ATOM 342 CG PHE A 23 -7.299 4.477 0.212 1.00 0.21 C ATOM 343 CD1 PHE A 23 -8.182 3.993 1.167 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.573 4.254 -1.124 1.00 0.30 C ATOM 345 CE1 PHE A 23 -9.315 3.299 0.790 1.00 0.32 C ATOM 346 CE2 PHE A 23 -8.700 3.560 -1.507 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.574 3.084 -0.551 1.00 0.36 C ATOM 0 H PHE A 23 -6.198 7.556 -0.594 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.223 6.457 1.954 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.442 5.400 -0.255 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.497 4.648 1.327 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.981 4.161 2.215 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -6.895 4.628 -1.877 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.996 2.926 1.540 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -8.899 3.389 -2.555 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.460 2.544 -0.850 1.00 0.36 H new ATOM 357 N ILE A 24 -5.472 7.518 3.268 1.00 0.12 N ATOM 358 CA ILE A 24 -4.471 8.164 4.110 1.00 0.12 C ATOM 359 C ILE A 24 -4.295 7.428 5.421 1.00 0.15 C ATOM 360 O ILE A 24 -3.663 7.935 6.346 1.00 0.23 O ATOM 361 CB ILE A 24 -4.793 9.649 4.420 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.303 9.911 4.490 1.00 0.13 C ATOM 363 CG2 ILE A 24 -4.145 10.559 3.396 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.962 10.078 3.133 1.00 0.14 C ATOM 0 H ILE A 24 -6.377 7.389 3.721 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.549 8.130 3.530 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.379 9.870 5.404 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.781 9.085 5.016 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.479 10.810 5.081 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.382 11.597 3.630 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -3.064 10.420 3.418 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.522 10.316 2.403 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -8.028 10.260 3.266 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.512 10.923 2.612 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.819 9.171 2.545 1.00 0.14 H new ATOM 376 N ASN A 25 -4.834 6.223 5.496 1.00 0.18 N ATOM 377 CA ASN A 25 -4.599 5.378 6.646 1.00 0.21 C ATOM 378 C ASN A 25 -3.304 4.659 6.397 1.00 0.18 C ATOM 379 O ASN A 25 -3.308 3.532 5.924 1.00 0.17 O ATOM 380 CB ASN A 25 -5.726 4.356 6.850 1.00 0.28 C ATOM 381 CG ASN A 25 -5.940 4.007 8.314 1.00 1.19 C ATOM 382 OD1 ASN A 25 -5.389 2.886 8.756 1.00 1.80 O flip ATOM 383 ND2 ASN A 25 -6.623 4.727 9.037 1.00 1.84 N flip ATOM 0 H ASN A 25 -5.432 5.813 4.778 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.561 5.988 7.548 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -6.652 4.754 6.436 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -5.493 3.448 6.294 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -7.032 5.583 8.664 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -6.781 4.469 10.011 1.00 1.84 H new ATOM 390 N ARG A 26 -2.202 5.353 6.647 1.00 0.22 N ATOM 391 CA ARG A 26 -0.871 4.845 6.344 1.00 0.25 C ATOM 392 C ARG A 26 -0.733 3.392 6.742 1.00 0.23 C ATOM 393 O ARG A 26 -0.284 2.567 5.951 1.00 0.24 O ATOM 394 CB ARG A 26 0.172 5.653 7.095 1.00 0.45 C ATOM 395 CG ARG A 26 0.513 6.992 6.483 1.00 0.60 C ATOM 396 CD ARG A 26 0.987 6.845 5.053 1.00 0.51 C ATOM 397 NE ARG A 26 -0.128 6.848 4.119 1.00 0.95 N ATOM 398 CZ ARG A 26 -0.556 7.952 3.505 1.00 1.10 C ATOM 399 NH1 ARG A 26 0.041 9.115 3.730 1.00 1.42 N ATOM 400 NH2 ARG A 26 -1.587 7.901 2.682 1.00 1.63 N ATOM 0 H ARG A 26 -2.205 6.283 7.065 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.720 4.933 5.268 1.00 0.25 H new ATOM 0 HB2 ARG A 26 -0.182 5.817 8.113 1.00 0.45 H new ATOM 0 HB3 ARG A 26 1.085 5.061 7.166 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.363 7.640 6.512 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.288 7.477 7.076 1.00 0.60 H new ATOM 0 HD2 ARG A 26 1.669 7.659 4.809 1.00 0.51 H new ATOM 0 HD3 ARG A 26 1.548 5.917 4.948 1.00 0.51 H new ATOM 0 HE ARG A 26 -0.604 5.967 3.925 1.00 0.95 H new ATOM 0 HH11 ARG A 26 0.830 9.167 4.374 1.00 1.42 H new ATOM 0 HH12 ARG A 26 -0.289 9.957 3.259 1.00 1.42 H new ATOM 0 HH21 ARG A 26 -2.061 7.014 2.513 1.00 1.63 H new ATOM 0 HH22 ARG A 26 -1.910 8.749 2.215 1.00 1.63 H new ATOM 414 N GLU A 27 -1.138 3.113 7.966 1.00 0.25 N ATOM 415 CA GLU A 27 -1.160 1.759 8.497 1.00 0.29 C ATOM 416 C GLU A 27 -1.817 0.802 7.500 1.00 0.24 C ATOM 417 O GLU A 27 -1.204 -0.162 7.058 1.00 0.26 O ATOM 418 CB GLU A 27 -1.928 1.734 9.825 1.00 0.42 C ATOM 419 CG GLU A 27 -1.705 2.965 10.696 1.00 0.79 C ATOM 420 CD GLU A 27 -0.245 3.227 11.004 1.00 1.58 C ATOM 421 OE1 GLU A 27 0.351 2.457 11.780 1.00 1.79 O ATOM 422 OE2 GLU A 27 0.310 4.216 10.483 1.00 2.44 O ATOM 0 H GLU A 27 -1.463 3.821 8.625 1.00 0.25 H new ATOM 0 HA GLU A 27 -0.133 1.434 8.667 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -2.993 1.639 9.615 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -1.634 0.847 10.386 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -2.125 3.837 10.194 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -2.250 2.842 11.632 1.00 0.79 H new ATOM 429 N ALA A 28 -3.045 1.119 7.107 1.00 0.22 N ATOM 430 CA ALA A 28 -3.814 0.267 6.206 1.00 0.21 C ATOM 431 C ALA A 28 -3.176 0.229 4.824 1.00 0.15 C ATOM 432 O ALA A 28 -3.014 -0.841 4.235 1.00 0.14 O ATOM 433 CB ALA A 28 -5.253 0.758 6.109 1.00 0.26 C ATOM 0 H ALA A 28 -3.533 1.966 7.400 1.00 0.22 H new ATOM 0 HA ALA A 28 -3.816 -0.745 6.612 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -5.813 0.112 5.433 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -5.713 0.735 7.097 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.264 1.779 5.727 1.00 0.26 H new ATOM 439 N ASN A 29 -2.824 1.412 4.318 1.00 0.14 N ATOM 440 CA ASN A 29 -2.158 1.549 3.030 1.00 0.10 C ATOM 441 C ASN A 29 -0.981 0.580 2.907 1.00 0.10 C ATOM 442 O ASN A 29 -1.004 -0.338 2.085 1.00 0.09 O ATOM 443 CB ASN A 29 -1.657 2.994 2.833 1.00 0.11 C ATOM 444 CG ASN A 29 -2.768 4.025 2.683 1.00 0.11 C ATOM 445 OD1 ASN A 29 -3.875 3.857 3.188 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.462 5.126 2.005 1.00 0.11 N ATOM 0 H ASN A 29 -2.994 2.299 4.792 1.00 0.14 H new ATOM 0 HA ASN A 29 -2.887 1.309 2.256 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.033 3.270 3.683 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.022 3.029 1.948 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.156 5.864 1.891 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.533 5.233 1.599 1.00 0.11 H new ATOM 453 N LEU A 30 0.035 0.756 3.746 1.00 0.11 N ATOM 454 CA LEU A 30 1.247 -0.040 3.612 1.00 0.12 C ATOM 455 C LEU A 30 1.029 -1.483 4.034 1.00 0.11 C ATOM 456 O LEU A 30 1.691 -2.361 3.515 1.00 0.11 O ATOM 457 CB LEU A 30 2.449 0.588 4.351 1.00 0.17 C ATOM 458 CG LEU A 30 2.192 1.150 5.756 1.00 0.21 C ATOM 459 CD1 LEU A 30 1.965 0.052 6.782 1.00 0.24 C ATOM 460 CD2 LEU A 30 3.350 2.032 6.188 1.00 0.27 C ATOM 0 H LEU A 30 0.044 1.430 4.512 1.00 0.11 H new ATOM 0 HA LEU A 30 1.494 -0.044 2.550 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.231 -0.167 4.427 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.843 1.394 3.732 1.00 0.17 H new ATOM 0 HG LEU A 30 1.279 1.744 5.704 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.788 0.499 7.760 1.00 0.24 H new ATOM 0 HD12 LEU A 30 1.099 -0.543 6.492 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.846 -0.589 6.830 1.00 0.24 H new ATOM 0 HD21 LEU A 30 3.156 2.425 7.186 1.00 0.27 H new ATOM 0 HD22 LEU A 30 4.269 1.446 6.201 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.458 2.860 5.487 1.00 0.27 H new ATOM 472 N GLN A 31 0.082 -1.744 4.934 1.00 0.11 N ATOM 473 CA GLN A 31 -0.218 -3.125 5.316 1.00 0.13 C ATOM 474 C GLN A 31 -0.781 -3.883 4.122 1.00 0.09 C ATOM 475 O GLN A 31 -0.550 -5.085 3.957 1.00 0.09 O ATOM 476 CB GLN A 31 -1.199 -3.176 6.492 1.00 0.20 C ATOM 477 CG GLN A 31 -0.560 -2.898 7.851 1.00 0.30 C ATOM 478 CD GLN A 31 0.043 -4.126 8.516 1.00 1.19 C ATOM 479 OE1 GLN A 31 0.458 -5.107 7.731 1.00 1.52 O flip ATOM 480 NE2 GLN A 31 0.112 -4.200 9.744 1.00 2.18 N flip ATOM 0 H GLN A 31 -0.481 -1.035 5.404 1.00 0.11 H new ATOM 0 HA GLN A 31 0.710 -3.600 5.636 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -1.993 -2.449 6.321 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -1.668 -4.160 6.518 1.00 0.20 H new ATOM 0 HG2 GLN A 31 0.219 -2.146 7.727 1.00 0.30 H new ATOM 0 HG3 GLN A 31 -1.313 -2.472 8.514 1.00 0.30 H new ATOM 0 HE21 GLN A 31 -0.217 -3.426 10.321 1.00 2.18 H new ATOM 0 HE22 GLN A 31 0.498 -5.036 10.184 1.00 2.18 H new ATOM 489 N ALA A 32 -1.471 -3.153 3.263 1.00 0.09 N ATOM 490 CA ALA A 32 -2.022 -3.716 2.045 1.00 0.09 C ATOM 491 C ALA A 32 -0.894 -3.925 1.057 1.00 0.06 C ATOM 492 O ALA A 32 -0.896 -4.872 0.276 1.00 0.08 O ATOM 493 CB ALA A 32 -3.090 -2.801 1.468 1.00 0.12 C ATOM 0 H ALA A 32 -1.664 -2.159 3.390 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.496 -4.673 2.261 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.491 -3.241 0.555 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -3.893 -2.676 2.194 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.652 -1.829 1.241 1.00 0.12 H new ATOM 499 N LEU A 33 0.086 -3.039 1.125 1.00 0.05 N ATOM 500 CA LEU A 33 1.292 -3.176 0.342 1.00 0.08 C ATOM 501 C LEU A 33 2.189 -4.272 0.895 1.00 0.09 C ATOM 502 O LEU A 33 3.007 -4.818 0.175 1.00 0.12 O ATOM 503 CB LEU A 33 2.053 -1.863 0.288 1.00 0.11 C ATOM 504 CG LEU A 33 1.650 -0.931 -0.846 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.599 0.072 -0.416 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.873 -0.229 -1.376 1.00 0.20 C ATOM 0 H LEU A 33 0.064 -2.212 1.722 1.00 0.05 H new ATOM 0 HA LEU A 33 0.994 -3.453 -0.669 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.913 -1.341 1.234 1.00 0.11 H new ATOM 0 HB3 LEU A 33 3.117 -2.081 0.198 1.00 0.11 H new ATOM 0 HG LEU A 33 1.203 -1.533 -1.637 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.343 0.715 -1.258 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.293 -0.457 -0.080 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.989 0.681 0.400 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.586 0.439 -2.188 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.335 0.350 -0.577 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.584 -0.967 -1.747 1.00 0.20 H new ATOM 518 N ILE A 34 2.042 -4.583 2.173 1.00 0.08 N ATOM 519 CA ILE A 34 2.791 -5.676 2.772 1.00 0.11 C ATOM 520 C ILE A 34 2.238 -7.002 2.265 1.00 0.11 C ATOM 521 O ILE A 34 2.983 -7.947 2.007 1.00 0.19 O ATOM 522 CB ILE A 34 2.721 -5.650 4.318 1.00 0.16 C ATOM 523 CG1 ILE A 34 3.247 -4.320 4.867 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.487 -6.821 4.917 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.449 -4.299 6.371 1.00 0.34 C ATOM 0 H ILE A 34 1.414 -4.097 2.813 1.00 0.08 H new ATOM 0 HA ILE A 34 3.836 -5.561 2.484 1.00 0.11 H new ATOM 0 HB ILE A 34 1.675 -5.746 4.608 1.00 0.16 H new ATOM 0 HG12 ILE A 34 4.196 -4.090 4.382 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.550 -3.527 4.595 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.423 -6.780 6.004 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.056 -7.757 4.563 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.532 -6.766 4.613 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.823 -3.321 6.674 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.499 -4.495 6.868 1.00 0.34 H new ATOM 0 HD13 ILE A 34 4.170 -5.066 6.652 1.00 0.34 H new ATOM 537 N ALA A 35 0.921 -7.054 2.106 1.00 0.11 N ATOM 538 CA ALA A 35 0.264 -8.252 1.601 1.00 0.14 C ATOM 539 C ALA A 35 0.481 -8.412 0.100 1.00 0.12 C ATOM 540 O ALA A 35 0.477 -9.527 -0.423 1.00 0.19 O ATOM 541 CB ALA A 35 -1.222 -8.219 1.923 1.00 0.23 C ATOM 0 H ALA A 35 0.289 -6.282 2.319 1.00 0.11 H new ATOM 0 HA ALA A 35 0.711 -9.113 2.097 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.698 -9.121 1.539 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.359 -8.168 3.003 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.676 -7.344 1.458 1.00 0.23 H new ATOM 547 N THR A 36 0.678 -7.296 -0.587 1.00 0.12 N ATOM 548 CA THR A 36 0.840 -7.312 -2.035 1.00 0.14 C ATOM 549 C THR A 36 2.311 -7.222 -2.440 1.00 0.14 C ATOM 550 O THR A 36 2.673 -7.535 -3.574 1.00 0.17 O ATOM 551 CB THR A 36 0.063 -6.150 -2.679 1.00 0.16 C ATOM 552 OG1 THR A 36 0.502 -4.899 -2.130 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.427 -6.312 -2.440 1.00 0.17 C ATOM 0 H THR A 36 0.730 -6.368 -0.166 1.00 0.12 H new ATOM 0 HA THR A 36 0.441 -8.261 -2.392 1.00 0.14 H new ATOM 0 HB THR A 36 0.254 -6.161 -3.752 1.00 0.16 H new ATOM 0 HG1 THR A 36 0.051 -4.741 -1.274 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.962 -5.482 -2.902 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.766 -7.251 -2.878 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.625 -6.320 -1.368 1.00 0.17 H new ATOM 561 N GLY A 37 3.146 -6.781 -1.508 1.00 0.14 N ATOM 562 CA GLY A 37 4.570 -6.651 -1.757 1.00 0.17 C ATOM 563 C GLY A 37 4.904 -5.530 -2.719 1.00 0.20 C ATOM 564 O GLY A 37 5.894 -5.612 -3.447 1.00 0.29 O ATOM 0 H GLY A 37 2.857 -6.507 -0.569 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.084 -6.476 -0.812 1.00 0.17 H new ATOM 0 HA3 GLY A 37 4.950 -7.591 -2.157 1.00 0.17 H new ATOM 568 N GLY A 38 4.082 -4.482 -2.739 1.00 0.17 N ATOM 569 CA GLY A 38 4.381 -3.348 -3.577 1.00 0.25 C ATOM 570 C GLY A 38 3.548 -3.354 -4.830 1.00 0.21 C ATOM 571 O GLY A 38 3.897 -2.727 -5.831 1.00 0.37 O ATOM 0 H GLY A 38 3.224 -4.404 -2.193 1.00 0.17 H new ATOM 0 HA2 GLY A 38 4.200 -2.427 -3.023 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.438 -3.358 -3.842 1.00 0.25 H new ATOM 575 N ASP A 39 2.432 -4.054 -4.767 1.00 0.11 N ATOM 576 CA ASP A 39 1.494 -4.066 -5.865 1.00 0.14 C ATOM 577 C ASP A 39 0.345 -3.195 -5.456 1.00 0.13 C ATOM 578 O ASP A 39 -0.612 -3.642 -4.823 1.00 0.16 O ATOM 579 CB ASP A 39 0.999 -5.471 -6.208 1.00 0.20 C ATOM 580 CG ASP A 39 0.162 -5.497 -7.479 1.00 0.28 C ATOM 581 OD1 ASP A 39 -0.872 -4.786 -7.546 1.00 0.52 O ATOM 582 OD2 ASP A 39 0.542 -6.219 -8.423 1.00 0.64 O ATOM 0 H ASP A 39 2.156 -4.621 -3.965 1.00 0.11 H new ATOM 0 HA ASP A 39 1.985 -3.699 -6.766 1.00 0.14 H new ATOM 0 HB2 ASP A 39 1.855 -6.136 -6.326 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.407 -5.857 -5.378 1.00 0.20 H new ATOM 587 N ILE A 40 0.486 -1.934 -5.769 1.00 0.15 N ATOM 588 CA ILE A 40 -0.387 -0.929 -5.244 1.00 0.17 C ATOM 589 C ILE A 40 -1.799 -1.086 -5.771 1.00 0.19 C ATOM 590 O ILE A 40 -2.747 -0.690 -5.111 1.00 0.22 O ATOM 591 CB ILE A 40 0.162 0.455 -5.551 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.390 1.448 -4.533 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.129 0.874 -6.993 1.00 0.29 C ATOM 594 CD1 ILE A 40 -1.560 2.280 -5.014 1.00 0.52 C ATOM 0 H ILE A 40 1.210 -1.579 -6.394 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.433 -1.052 -4.162 1.00 0.17 H new ATOM 0 HB ILE A 40 1.248 0.438 -5.464 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -0.697 0.899 -3.643 1.00 0.25 H new ATOM 0 HG13 ILE A 40 0.414 2.120 -4.232 1.00 0.25 H new ATOM 0 HG21 ILE A 40 0.279 1.869 -7.172 1.00 0.29 H new ATOM 0 HG22 ILE A 40 0.332 0.163 -7.679 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.206 0.889 -7.157 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -1.879 2.954 -4.219 1.00 0.52 H new ATOM 0 HD12 ILE A 40 -1.258 2.863 -5.884 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -2.386 1.623 -5.286 1.00 0.52 H new ATOM 606 N ASN A 41 -1.931 -1.703 -6.939 1.00 0.19 N ATOM 607 CA ASN A 41 -3.235 -1.907 -7.547 1.00 0.26 C ATOM 608 C ASN A 41 -4.057 -2.803 -6.639 1.00 0.24 C ATOM 609 O ASN A 41 -5.199 -2.494 -6.287 1.00 0.26 O ATOM 610 CB ASN A 41 -3.116 -2.574 -8.929 1.00 0.33 C ATOM 611 CG ASN A 41 -1.971 -2.035 -9.764 1.00 0.68 C ATOM 612 OD1 ASN A 41 -2.126 -1.071 -10.512 1.00 1.29 O ATOM 613 ND2 ASN A 41 -0.816 -2.677 -9.660 1.00 0.64 N ATOM 0 H ASN A 41 -1.149 -2.070 -7.482 1.00 0.19 H new ATOM 0 HA ASN A 41 -3.711 -0.935 -7.678 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -2.984 -3.648 -8.795 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -4.050 -2.433 -9.473 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -0.013 -2.376 -10.213 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -0.730 -3.472 -9.027 1.00 0.64 H new ATOM 620 N ALA A 42 -3.441 -3.906 -6.239 1.00 0.22 N ATOM 621 CA ALA A 42 -4.065 -4.835 -5.326 1.00 0.22 C ATOM 622 C ALA A 42 -4.210 -4.199 -3.952 1.00 0.22 C ATOM 623 O ALA A 42 -5.171 -4.470 -3.245 1.00 0.29 O ATOM 624 CB ALA A 42 -3.269 -6.126 -5.255 1.00 0.22 C ATOM 0 H ALA A 42 -2.504 -4.175 -6.538 1.00 0.22 H new ATOM 0 HA ALA A 42 -5.061 -5.079 -5.694 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.753 -6.814 -4.563 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.223 -6.580 -6.245 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.259 -5.912 -4.906 1.00 0.22 H new ATOM 630 N ALA A 43 -3.252 -3.342 -3.577 1.00 0.17 N ATOM 631 CA ALA A 43 -3.364 -2.564 -2.347 1.00 0.19 C ATOM 632 C ALA A 43 -4.684 -1.784 -2.297 1.00 0.22 C ATOM 633 O ALA A 43 -5.409 -1.855 -1.301 1.00 0.24 O ATOM 634 CB ALA A 43 -2.182 -1.621 -2.200 1.00 0.19 C ATOM 0 H ALA A 43 -2.397 -3.174 -4.107 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.357 -3.263 -1.511 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.284 -1.050 -1.277 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.258 -2.198 -2.169 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.154 -0.937 -3.048 1.00 0.19 H new ATOM 640 N ILE A 44 -5.009 -1.058 -3.376 1.00 0.24 N ATOM 641 CA ILE A 44 -6.274 -0.314 -3.433 1.00 0.28 C ATOM 642 C ILE A 44 -7.445 -1.269 -3.379 1.00 0.32 C ATOM 643 O ILE A 44 -8.442 -0.999 -2.725 1.00 0.38 O ATOM 644 CB ILE A 44 -6.453 0.549 -4.703 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.145 0.679 -5.466 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.002 1.917 -4.326 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.166 1.722 -6.571 1.00 0.36 C ATOM 0 H ILE A 44 -4.425 -0.971 -4.207 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.241 0.354 -2.572 1.00 0.28 H new ATOM 0 HB ILE A 44 -7.167 0.054 -5.361 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.351 0.928 -4.762 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -4.894 -0.289 -5.901 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.126 2.520 -5.226 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -7.967 1.799 -3.833 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -6.307 2.414 -3.649 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.194 1.749 -7.064 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -5.935 1.465 -7.299 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.384 2.701 -6.143 1.00 0.36 H new ATOM 659 N GLU A 45 -7.319 -2.387 -4.071 1.00 0.31 N ATOM 660 CA GLU A 45 -8.383 -3.380 -4.088 1.00 0.39 C ATOM 661 C GLU A 45 -8.534 -4.028 -2.715 1.00 0.35 C ATOM 662 O GLU A 45 -9.578 -4.595 -2.402 1.00 0.41 O ATOM 663 CB GLU A 45 -8.116 -4.437 -5.166 1.00 0.51 C ATOM 664 CG GLU A 45 -8.103 -3.866 -6.579 1.00 1.14 C ATOM 665 CD GLU A 45 -9.463 -3.378 -7.046 1.00 1.68 C ATOM 666 OE1 GLU A 45 -10.066 -2.540 -6.347 1.00 2.01 O ATOM 667 OE2 GLU A 45 -9.939 -3.829 -8.107 1.00 2.35 O ATOM 0 H GLU A 45 -6.498 -2.631 -4.625 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.320 -2.878 -4.330 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -7.157 -4.916 -4.966 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -8.879 -5.212 -5.102 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -7.394 -3.039 -6.622 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -7.743 -4.630 -7.268 1.00 1.14 H new ATOM 674 N ARG A 46 -7.503 -3.931 -1.882 1.00 0.29 N ATOM 675 CA ARG A 46 -7.611 -4.443 -0.517 1.00 0.30 C ATOM 676 C ARG A 46 -8.400 -3.460 0.336 1.00 0.30 C ATOM 677 O ARG A 46 -9.330 -3.836 1.042 1.00 0.38 O ATOM 678 CB ARG A 46 -6.238 -4.692 0.128 1.00 0.37 C ATOM 679 CG ARG A 46 -5.401 -5.752 -0.565 1.00 0.47 C ATOM 680 CD ARG A 46 -4.198 -6.145 0.280 1.00 0.53 C ATOM 681 NE ARG A 46 -4.558 -7.072 1.356 1.00 1.35 N ATOM 682 CZ ARG A 46 -4.556 -8.398 1.216 1.00 1.50 C ATOM 683 NH1 ARG A 46 -4.272 -8.942 0.042 1.00 1.48 N ATOM 684 NH2 ARG A 46 -4.838 -9.178 2.248 1.00 2.47 N ATOM 0 H ARG A 46 -6.603 -3.513 -2.118 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.127 -5.402 -0.570 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.680 -3.756 0.138 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.387 -4.986 1.167 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -6.014 -6.632 -0.761 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -5.063 -5.377 -1.531 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.443 -6.606 -0.357 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -3.749 -5.249 0.709 1.00 0.53 H new ATOM 0 HE ARG A 46 -4.824 -6.682 2.260 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -4.054 -8.346 -0.757 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -4.271 -9.957 -0.063 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -5.058 -8.765 3.154 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -4.835 -10.192 2.137 1.00 2.47 H new ATOM 698 N LEU A 47 -8.027 -2.195 0.231 1.00 0.27 N ATOM 699 CA LEU A 47 -8.634 -1.131 1.026 1.00 0.28 C ATOM 700 C LEU A 47 -10.073 -0.857 0.589 1.00 0.36 C ATOM 701 O LEU A 47 -10.975 -0.714 1.416 1.00 0.45 O ATOM 702 CB LEU A 47 -7.821 0.150 0.866 1.00 0.27 C ATOM 703 CG LEU A 47 -6.320 0.025 1.130 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.605 1.269 0.639 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.050 -0.183 2.607 1.00 0.26 C ATOM 0 H LEU A 47 -7.297 -1.874 -0.405 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.642 -1.454 2.067 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -7.962 0.523 -0.149 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.228 0.902 1.542 1.00 0.27 H new ATOM 0 HG LEU A 47 -5.943 -0.842 0.588 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.536 1.174 0.830 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -5.773 1.387 -0.431 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -5.991 2.142 1.165 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -4.976 -0.269 2.772 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -6.437 0.666 3.171 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -6.543 -1.096 2.942 1.00 0.26 H new