USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 297 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 GLN : amide:sc= -0.823 K(o=-0.82,f=-0.29) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 GLN : amide:sc= -3.94 K(o=-3.9,f=-0.59) USER MOD Single : A 19 ASN : amide:sc= -1.97! C(o=-2!,f=-9!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 MET CE :methyl -148:sc= -1.62 (180deg=-3.72!) USER MOD Single : A 25 ASN : amide:sc= -1.4! K(o=-1.4!,f=0) USER MOD Single : A 29 ASN : amide:sc= 0.602 K(o=0.6,f=-2.5!) USER MOD Single : A 31 GLN : amide:sc= -2.77! K(o=-2.8!,f=-0.08) USER MOD Single : A 36 THR OG1 : rot -83:sc= -0.373 USER MOD Single : A 41 ASN : amide:sc= -0.675 X(o=-0.68,f=-0.58) USER MOD ----------------------------------------------------------------- ATOM 123 N ARG A 10 9.274 1.209 -1.330 1.00 0.31 N ATOM 124 CA ARG A 10 8.160 0.741 -2.137 1.00 0.30 C ATOM 125 C ARG A 10 6.853 1.310 -1.593 1.00 0.21 C ATOM 126 O ARG A 10 6.115 2.012 -2.296 1.00 0.18 O ATOM 127 CB ARG A 10 8.097 -0.792 -2.127 1.00 0.39 C ATOM 128 CG ARG A 10 9.395 -1.455 -2.550 1.00 0.52 C ATOM 129 CD ARG A 10 9.754 -1.111 -3.986 1.00 0.71 C ATOM 130 NE ARG A 10 11.005 -1.741 -4.398 1.00 1.28 N ATOM 131 CZ ARG A 10 11.855 -1.205 -5.265 1.00 1.73 C ATOM 132 NH1 ARG A 10 11.579 -0.035 -5.826 1.00 1.45 N ATOM 133 NH2 ARG A 10 12.973 -1.849 -5.579 1.00 2.74 N ATOM 0 HA ARG A 10 8.306 1.081 -3.162 1.00 0.30 H new ATOM 0 HB2 ARG A 10 7.836 -1.130 -1.124 1.00 0.39 H new ATOM 0 HB3 ARG A 10 7.298 -1.119 -2.792 1.00 0.39 H new ATOM 0 HG2 ARG A 10 10.200 -1.138 -1.887 1.00 0.52 H new ATOM 0 HG3 ARG A 10 9.303 -2.536 -2.446 1.00 0.52 H new ATOM 0 HD2 ARG A 10 8.950 -1.432 -4.648 1.00 0.71 H new ATOM 0 HD3 ARG A 10 9.840 -0.029 -4.090 1.00 0.71 H new ATOM 0 HE ARG A 10 11.240 -2.648 -3.995 1.00 1.28 H new ATOM 0 HH11 ARG A 10 10.714 0.452 -5.591 1.00 1.45 H new ATOM 0 HH12 ARG A 10 12.232 0.378 -6.492 1.00 1.45 H new ATOM 0 HH21 ARG A 10 13.177 -2.754 -5.154 1.00 2.74 H new ATOM 0 HH22 ARG A 10 13.628 -1.439 -6.245 1.00 2.74 H new ATOM 147 N PHE A 11 6.602 1.037 -0.315 1.00 0.19 N ATOM 148 CA PHE A 11 5.323 1.350 0.300 1.00 0.17 C ATOM 149 C PHE A 11 5.049 2.842 0.295 1.00 0.15 C ATOM 150 O PHE A 11 4.044 3.256 -0.247 1.00 0.12 O ATOM 151 CB PHE A 11 5.247 0.813 1.738 1.00 0.22 C ATOM 152 CG PHE A 11 5.339 -0.688 1.844 1.00 0.21 C ATOM 153 CD1 PHE A 11 5.220 -1.487 0.716 1.00 0.56 C ATOM 154 CD2 PHE A 11 5.546 -1.300 3.070 1.00 0.44 C ATOM 155 CE1 PHE A 11 5.301 -2.860 0.814 1.00 0.56 C ATOM 156 CE2 PHE A 11 5.628 -2.672 3.171 1.00 0.46 C ATOM 157 CZ PHE A 11 5.508 -3.453 2.036 1.00 0.23 C ATOM 0 H PHE A 11 7.274 0.597 0.314 1.00 0.19 H new ATOM 0 HA PHE A 11 4.558 0.857 -0.299 1.00 0.17 H new ATOM 0 HB2 PHE A 11 6.053 1.257 2.323 1.00 0.22 H new ATOM 0 HB3 PHE A 11 4.309 1.141 2.187 1.00 0.22 H new ATOM 0 HD1 PHE A 11 5.062 -1.029 -0.249 1.00 0.56 H new ATOM 0 HD2 PHE A 11 5.644 -0.694 3.958 1.00 0.44 H new ATOM 0 HE1 PHE A 11 5.202 -3.470 -0.071 1.00 0.56 H new ATOM 0 HE2 PHE A 11 5.785 -3.136 4.134 1.00 0.46 H new ATOM 0 HZ PHE A 11 5.577 -4.528 2.110 1.00 0.23 H new ATOM 167 N GLN A 12 5.961 3.648 0.848 1.00 0.20 N ATOM 168 CA GLN A 12 5.703 5.081 1.045 1.00 0.22 C ATOM 169 C GLN A 12 5.396 5.766 -0.278 1.00 0.20 C ATOM 170 O GLN A 12 4.535 6.640 -0.344 1.00 0.21 O ATOM 171 CB GLN A 12 6.891 5.773 1.717 1.00 0.32 C ATOM 172 CG GLN A 12 6.584 7.183 2.184 1.00 0.36 C ATOM 173 CD GLN A 12 7.824 7.935 2.617 1.00 0.54 C ATOM 174 OE1 GLN A 12 8.440 8.649 1.824 1.00 1.14 O ATOM 175 NE2 GLN A 12 8.214 7.764 3.866 1.00 1.26 N ATOM 0 H GLN A 12 6.879 3.337 1.166 1.00 0.20 H new ATOM 0 HA GLN A 12 4.835 5.165 1.699 1.00 0.22 H new ATOM 0 HB2 GLN A 12 7.212 5.178 2.571 1.00 0.32 H new ATOM 0 HB3 GLN A 12 7.727 5.804 1.018 1.00 0.32 H new ATOM 0 HG2 GLN A 12 6.094 7.730 1.378 1.00 0.36 H new ATOM 0 HG3 GLN A 12 5.880 7.141 3.015 1.00 0.36 H new ATOM 0 HE21 GLN A 12 7.675 7.164 4.491 1.00 1.26 H new ATOM 0 HE22 GLN A 12 9.054 8.232 4.207 1.00 1.26 H new ATOM 184 N GLN A 13 6.088 5.346 -1.333 1.00 0.21 N ATOM 185 CA GLN A 13 5.853 5.885 -2.671 1.00 0.23 C ATOM 186 C GLN A 13 4.420 5.625 -3.072 1.00 0.19 C ATOM 187 O GLN A 13 3.663 6.532 -3.439 1.00 0.21 O ATOM 188 CB GLN A 13 6.803 5.227 -3.676 1.00 0.28 C ATOM 189 CG GLN A 13 8.256 5.551 -3.406 1.00 0.37 C ATOM 190 CD GLN A 13 8.506 7.028 -3.460 1.00 0.59 C ATOM 191 OE1 GLN A 13 8.841 7.577 -4.507 1.00 1.19 O ATOM 192 NE2 GLN A 13 8.337 7.680 -2.341 1.00 0.44 N ATOM 0 H GLN A 13 6.817 4.634 -1.288 1.00 0.21 H new ATOM 0 HA GLN A 13 6.038 6.959 -2.664 1.00 0.23 H new ATOM 0 HB2 GLN A 13 6.665 4.146 -3.646 1.00 0.28 H new ATOM 0 HB3 GLN A 13 6.543 5.554 -4.683 1.00 0.28 H new ATOM 0 HG2 GLN A 13 8.540 5.168 -2.426 1.00 0.37 H new ATOM 0 HG3 GLN A 13 8.885 5.047 -4.140 1.00 0.37 H new ATOM 0 HE21 GLN A 13 8.058 7.180 -1.497 1.00 0.44 H new ATOM 0 HE22 GLN A 13 8.484 8.689 -2.311 1.00 0.44 H new ATOM 201 N GLN A 14 4.045 4.372 -2.947 1.00 0.16 N ATOM 202 CA GLN A 14 2.691 3.959 -3.254 1.00 0.15 C ATOM 203 C GLN A 14 1.697 4.489 -2.216 1.00 0.13 C ATOM 204 O GLN A 14 0.499 4.571 -2.479 1.00 0.14 O ATOM 205 CB GLN A 14 2.598 2.442 -3.364 1.00 0.16 C ATOM 206 CG GLN A 14 2.956 1.909 -4.744 1.00 0.22 C ATOM 207 CD GLN A 14 4.444 1.792 -4.979 1.00 0.53 C ATOM 208 OE1 GLN A 14 5.099 2.743 -5.399 1.00 1.24 O ATOM 209 NE2 GLN A 14 4.980 0.609 -4.738 1.00 0.37 N ATOM 0 H GLN A 14 4.658 3.619 -2.635 1.00 0.16 H new ATOM 0 HA GLN A 14 2.425 4.389 -4.220 1.00 0.15 H new ATOM 0 HB2 GLN A 14 3.261 1.991 -2.626 1.00 0.16 H new ATOM 0 HB3 GLN A 14 1.584 2.129 -3.114 1.00 0.16 H new ATOM 0 HG2 GLN A 14 2.497 0.929 -4.876 1.00 0.22 H new ATOM 0 HG3 GLN A 14 2.527 2.566 -5.501 1.00 0.22 H new ATOM 0 HE21 GLN A 14 4.398 -0.153 -4.390 1.00 0.37 H new ATOM 0 HE22 GLN A 14 5.976 0.458 -4.900 1.00 0.37 H new ATOM 218 N LEU A 15 2.192 4.852 -1.040 1.00 0.13 N ATOM 219 CA LEU A 15 1.339 5.389 0.014 1.00 0.13 C ATOM 220 C LEU A 15 0.940 6.814 -0.297 1.00 0.15 C ATOM 221 O LEU A 15 -0.167 7.228 0.029 1.00 0.17 O ATOM 222 CB LEU A 15 2.008 5.328 1.388 1.00 0.15 C ATOM 223 CG LEU A 15 2.347 3.923 1.880 1.00 0.14 C ATOM 224 CD1 LEU A 15 2.575 3.921 3.378 1.00 0.20 C ATOM 225 CD2 LEU A 15 1.251 2.945 1.507 1.00 0.16 C ATOM 0 H LEU A 15 3.179 4.785 -0.791 1.00 0.13 H new ATOM 0 HA LEU A 15 0.448 4.762 0.049 1.00 0.13 H new ATOM 0 HB2 LEU A 15 2.925 5.916 1.355 1.00 0.15 H new ATOM 0 HB3 LEU A 15 1.351 5.803 2.117 1.00 0.15 H new ATOM 0 HG LEU A 15 3.269 3.606 1.393 1.00 0.14 H new ATOM 0 HD11 LEU A 15 2.815 2.910 3.708 1.00 0.20 H new ATOM 0 HD12 LEU A 15 3.402 4.588 3.621 1.00 0.20 H new ATOM 0 HD13 LEU A 15 1.672 4.263 3.884 1.00 0.20 H new ATOM 0 HD21 LEU A 15 1.513 1.950 1.867 1.00 0.16 H new ATOM 0 HD22 LEU A 15 0.312 3.260 1.962 1.00 0.16 H new ATOM 0 HD23 LEU A 15 1.139 2.920 0.423 1.00 0.16 H new ATOM 237 N GLU A 16 1.848 7.562 -0.914 1.00 0.16 N ATOM 238 CA GLU A 16 1.531 8.902 -1.401 1.00 0.19 C ATOM 239 C GLU A 16 0.597 8.791 -2.600 1.00 0.16 C ATOM 240 O GLU A 16 -0.248 9.654 -2.847 1.00 0.17 O ATOM 241 CB GLU A 16 2.806 9.650 -1.789 1.00 0.28 C ATOM 242 CG GLU A 16 3.870 9.605 -0.709 1.00 0.37 C ATOM 243 CD GLU A 16 5.086 10.443 -1.044 1.00 0.54 C ATOM 244 OE1 GLU A 16 5.760 10.147 -2.047 1.00 0.62 O ATOM 245 OE2 GLU A 16 5.368 11.409 -0.300 1.00 0.88 O ATOM 0 H GLU A 16 2.808 7.265 -1.089 1.00 0.16 H new ATOM 0 HA GLU A 16 1.039 9.464 -0.607 1.00 0.19 H new ATOM 0 HB2 GLU A 16 3.208 9.220 -2.706 1.00 0.28 H new ATOM 0 HB3 GLU A 16 2.559 10.689 -2.006 1.00 0.28 H new ATOM 0 HG2 GLU A 16 3.442 9.955 0.230 1.00 0.37 H new ATOM 0 HG3 GLU A 16 4.179 8.571 -0.553 1.00 0.37 H new ATOM 252 N GLN A 17 0.743 7.694 -3.321 1.00 0.15 N ATOM 253 CA GLN A 17 -0.131 7.391 -4.434 1.00 0.17 C ATOM 254 C GLN A 17 -1.556 7.127 -3.940 1.00 0.17 C ATOM 255 O GLN A 17 -2.514 7.694 -4.463 1.00 0.22 O ATOM 256 CB GLN A 17 0.407 6.180 -5.165 1.00 0.18 C ATOM 257 CG GLN A 17 -0.353 5.843 -6.437 1.00 0.27 C ATOM 258 CD GLN A 17 0.415 4.906 -7.350 1.00 0.27 C ATOM 259 OE1 GLN A 17 0.279 4.962 -8.570 1.00 0.37 O ATOM 260 NE2 GLN A 17 1.209 4.026 -6.770 1.00 0.18 N ATOM 0 H GLN A 17 1.466 6.994 -3.152 1.00 0.15 H new ATOM 0 HA GLN A 17 -0.163 8.243 -5.113 1.00 0.17 H new ATOM 0 HB2 GLN A 17 1.454 6.353 -5.414 1.00 0.18 H new ATOM 0 HB3 GLN A 17 0.376 5.320 -4.496 1.00 0.18 H new ATOM 0 HG2 GLN A 17 -1.307 5.386 -6.174 1.00 0.27 H new ATOM 0 HG3 GLN A 17 -0.578 6.764 -6.975 1.00 0.27 H new ATOM 0 HE21 GLN A 17 1.296 4.010 -5.754 1.00 0.18 H new ATOM 0 HE22 GLN A 17 1.735 3.362 -7.338 1.00 0.18 H new ATOM 269 N LEU A 18 -1.693 6.288 -2.912 1.00 0.14 N ATOM 270 CA LEU A 18 -3.004 6.015 -2.325 1.00 0.14 C ATOM 271 C LEU A 18 -3.483 7.253 -1.603 1.00 0.13 C ATOM 272 O LEU A 18 -4.677 7.521 -1.503 1.00 0.15 O ATOM 273 CB LEU A 18 -2.933 4.884 -1.319 1.00 0.12 C ATOM 274 CG LEU A 18 -2.697 3.487 -1.861 1.00 0.14 C ATOM 275 CD1 LEU A 18 -2.311 2.592 -0.711 1.00 0.16 C ATOM 276 CD2 LEU A 18 -3.947 2.947 -2.529 1.00 0.17 C ATOM 0 H LEU A 18 -0.919 5.790 -2.472 1.00 0.14 H new ATOM 0 HA LEU A 18 -3.684 5.733 -3.129 1.00 0.14 H new ATOM 0 HB2 LEU A 18 -2.135 5.111 -0.612 1.00 0.12 H new ATOM 0 HB3 LEU A 18 -3.866 4.874 -0.755 1.00 0.12 H new ATOM 0 HG LEU A 18 -1.903 3.519 -2.607 1.00 0.14 H new ATOM 0 HD11 LEU A 18 -2.137 1.581 -1.079 1.00 0.16 H new ATOM 0 HD12 LEU A 18 -1.401 2.970 -0.245 1.00 0.16 H new ATOM 0 HD13 LEU A 18 -3.116 2.576 0.024 1.00 0.16 H new ATOM 0 HD21 LEU A 18 -3.752 1.944 -2.909 1.00 0.17 H new ATOM 0 HD22 LEU A 18 -4.759 2.908 -1.803 1.00 0.17 H new ATOM 0 HD23 LEU A 18 -4.229 3.600 -3.355 1.00 0.17 H new ATOM 288 N ASN A 19 -2.516 7.981 -1.079 1.00 0.13 N ATOM 289 CA ASN A 19 -2.736 9.283 -0.459 1.00 0.15 C ATOM 290 C ASN A 19 -3.534 10.175 -1.391 1.00 0.18 C ATOM 291 O ASN A 19 -4.354 10.986 -0.965 1.00 0.20 O ATOM 292 CB ASN A 19 -1.384 9.925 -0.187 1.00 0.17 C ATOM 293 CG ASN A 19 -1.453 11.145 0.704 1.00 0.22 C ATOM 294 OD1 ASN A 19 -1.383 11.036 1.925 1.00 0.25 O ATOM 295 ND2 ASN A 19 -1.555 12.313 0.098 1.00 0.25 N ATOM 0 H ASN A 19 -1.540 7.685 -1.069 1.00 0.13 H new ATOM 0 HA ASN A 19 -3.291 9.156 0.471 1.00 0.15 H new ATOM 0 HB2 ASN A 19 -0.728 9.187 0.275 1.00 0.17 H new ATOM 0 HB3 ASN A 19 -0.929 10.206 -1.137 1.00 0.17 H new ATOM 0 HD21 ASN A 19 -1.578 13.172 0.647 1.00 0.25 H new ATOM 0 HD22 ASN A 19 -1.610 12.356 -0.920 1.00 0.25 H new ATOM 302 N SER A 20 -3.277 9.995 -2.668 1.00 0.21 N ATOM 303 CA SER A 20 -3.932 10.779 -3.709 1.00 0.26 C ATOM 304 C SER A 20 -5.264 10.137 -4.110 1.00 0.26 C ATOM 305 O SER A 20 -6.111 10.770 -4.744 1.00 0.34 O ATOM 306 CB SER A 20 -3.009 10.906 -4.923 1.00 0.36 C ATOM 307 OG SER A 20 -3.457 11.923 -5.800 1.00 0.66 O ATOM 0 H SER A 20 -2.612 9.306 -3.020 1.00 0.21 H new ATOM 0 HA SER A 20 -4.141 11.776 -3.320 1.00 0.26 H new ATOM 0 HB2 SER A 20 -1.995 11.129 -4.591 1.00 0.36 H new ATOM 0 HB3 SER A 20 -2.969 9.955 -5.454 1.00 0.36 H new ATOM 0 HG SER A 20 -2.850 11.985 -6.566 1.00 0.66 H new ATOM 313 N MET A 21 -5.448 8.879 -3.710 1.00 0.22 N ATOM 314 CA MET A 21 -6.666 8.127 -4.014 1.00 0.24 C ATOM 315 C MET A 21 -7.731 8.421 -2.971 1.00 0.25 C ATOM 316 O MET A 21 -8.897 8.056 -3.122 1.00 0.38 O ATOM 317 CB MET A 21 -6.373 6.619 -4.020 1.00 0.24 C ATOM 318 CG MET A 21 -5.180 6.236 -4.868 1.00 0.30 C ATOM 319 SD MET A 21 -5.212 4.513 -5.377 1.00 0.79 S ATOM 320 CE MET A 21 -3.677 4.430 -6.291 1.00 1.41 C ATOM 0 H MET A 21 -4.761 8.354 -3.169 1.00 0.22 H new ATOM 0 HA MET A 21 -7.022 8.430 -4.999 1.00 0.24 H new ATOM 0 HB2 MET A 21 -6.202 6.287 -2.996 1.00 0.24 H new ATOM 0 HB3 MET A 21 -7.252 6.088 -4.384 1.00 0.24 H new ATOM 0 HG2 MET A 21 -5.150 6.871 -5.753 1.00 0.30 H new ATOM 0 HG3 MET A 21 -4.265 6.428 -4.307 1.00 0.30 H new ATOM 0 HE1 MET A 21 -3.776 3.711 -7.104 1.00 1.41 H new ATOM 0 HE2 MET A 21 -3.444 5.413 -6.701 1.00 1.41 H new ATOM 0 HE3 MET A 21 -2.874 4.115 -5.625 1.00 1.41 H new ATOM 330 N GLY A 22 -7.310 9.084 -1.909 1.00 0.18 N ATOM 331 CA GLY A 22 -8.194 9.337 -0.802 1.00 0.18 C ATOM 332 C GLY A 22 -7.942 8.360 0.319 1.00 0.16 C ATOM 333 O GLY A 22 -8.722 8.260 1.265 1.00 0.19 O ATOM 0 H GLY A 22 -6.366 9.452 -1.796 1.00 0.18 H new ATOM 0 HA2 GLY A 22 -8.050 10.356 -0.442 1.00 0.18 H new ATOM 0 HA3 GLY A 22 -9.230 9.259 -1.133 1.00 0.18 H new ATOM 337 N PHE A 23 -6.849 7.624 0.196 1.00 0.14 N ATOM 338 CA PHE A 23 -6.445 6.673 1.211 1.00 0.14 C ATOM 339 C PHE A 23 -5.228 7.182 1.968 1.00 0.11 C ATOM 340 O PHE A 23 -4.119 7.233 1.443 1.00 0.11 O ATOM 341 CB PHE A 23 -6.166 5.321 0.567 1.00 0.16 C ATOM 342 CG PHE A 23 -7.418 4.571 0.222 1.00 0.21 C ATOM 343 CD1 PHE A 23 -8.170 3.957 1.209 1.00 0.25 C ATOM 344 CD2 PHE A 23 -7.843 4.483 -1.091 1.00 0.30 C ATOM 345 CE1 PHE A 23 -9.330 3.273 0.889 1.00 0.32 C ATOM 346 CE2 PHE A 23 -8.998 3.803 -1.417 1.00 0.37 C ATOM 347 CZ PHE A 23 -9.741 3.194 -0.427 1.00 0.36 C ATOM 0 H PHE A 23 -6.222 7.671 -0.607 1.00 0.14 H new ATOM 0 HA PHE A 23 -7.255 6.554 1.931 1.00 0.14 H new ATOM 0 HB2 PHE A 23 -5.576 5.470 -0.338 1.00 0.16 H new ATOM 0 HB3 PHE A 23 -5.562 4.718 1.246 1.00 0.16 H new ATOM 0 HD1 PHE A 23 -7.848 4.012 2.239 1.00 0.25 H new ATOM 0 HD2 PHE A 23 -7.263 4.953 -1.871 1.00 0.30 H new ATOM 0 HE1 PHE A 23 -9.913 2.802 1.667 1.00 0.32 H new ATOM 0 HE2 PHE A 23 -9.320 3.747 -2.446 1.00 0.37 H new ATOM 0 HZ PHE A 23 -10.643 2.656 -0.681 1.00 0.36 H new ATOM 357 N ILE A 24 -5.447 7.552 3.212 1.00 0.12 N ATOM 358 CA ILE A 24 -4.413 8.174 4.025 1.00 0.12 C ATOM 359 C ILE A 24 -4.234 7.436 5.337 1.00 0.15 C ATOM 360 O ILE A 24 -3.518 7.898 6.229 1.00 0.23 O ATOM 361 CB ILE A 24 -4.681 9.674 4.318 1.00 0.14 C ATOM 362 CG1 ILE A 24 -6.177 9.957 4.503 1.00 0.13 C ATOM 363 CG2 ILE A 24 -4.104 10.540 3.211 1.00 0.19 C ATOM 364 CD1 ILE A 24 -6.940 10.123 3.205 1.00 0.14 C ATOM 0 H ILE A 24 -6.340 7.433 3.690 1.00 0.12 H new ATOM 0 HA ILE A 24 -3.500 8.111 3.434 1.00 0.12 H new ATOM 0 HB ILE A 24 -4.184 9.924 5.255 1.00 0.14 H new ATOM 0 HG12 ILE A 24 -6.623 9.141 5.072 1.00 0.13 H new ATOM 0 HG13 ILE A 24 -6.294 10.862 5.099 1.00 0.13 H new ATOM 0 HG21 ILE A 24 -4.300 11.590 3.431 1.00 0.19 H new ATOM 0 HG22 ILE A 24 -3.028 10.378 3.145 1.00 0.19 H new ATOM 0 HG23 ILE A 24 -4.569 10.275 2.262 1.00 0.19 H new ATOM 0 HD11 ILE A 24 -7.990 10.320 3.423 1.00 0.14 H new ATOM 0 HD12 ILE A 24 -6.523 10.958 2.642 1.00 0.14 H new ATOM 0 HD13 ILE A 24 -6.857 9.210 2.615 1.00 0.14 H new ATOM 376 N ASN A 25 -4.863 6.277 5.448 1.00 0.18 N ATOM 377 CA ASN A 25 -4.630 5.411 6.584 1.00 0.21 C ATOM 378 C ASN A 25 -3.333 4.687 6.324 1.00 0.18 C ATOM 379 O ASN A 25 -3.342 3.555 5.854 1.00 0.17 O ATOM 380 CB ASN A 25 -5.762 4.392 6.774 1.00 0.28 C ATOM 381 CG ASN A 25 -6.009 4.059 8.233 1.00 1.19 C ATOM 382 OD1 ASN A 25 -6.766 4.748 8.913 1.00 1.80 O ATOM 383 ND2 ASN A 25 -5.395 2.994 8.722 1.00 1.84 N ATOM 0 H ASN A 25 -5.534 5.919 4.768 1.00 0.18 H new ATOM 0 HA ASN A 25 -4.588 6.008 7.495 1.00 0.21 H new ATOM 0 HB2 ASN A 25 -6.678 4.787 6.335 1.00 0.28 H new ATOM 0 HB3 ASN A 25 -5.517 3.478 6.233 1.00 0.28 H new ATOM 0 HD21 ASN A 25 -5.543 2.721 9.694 1.00 1.84 H new ATOM 0 HD22 ASN A 25 -4.773 2.446 8.127 1.00 1.84 H new ATOM 390 N ARG A 26 -2.227 5.374 6.577 1.00 0.22 N ATOM 391 CA ARG A 26 -0.901 4.893 6.214 1.00 0.25 C ATOM 392 C ARG A 26 -0.702 3.438 6.594 1.00 0.23 C ATOM 393 O ARG A 26 -0.212 2.653 5.788 1.00 0.24 O ATOM 394 CB ARG A 26 0.171 5.762 6.865 1.00 0.45 C ATOM 395 CG ARG A 26 0.493 7.020 6.075 1.00 0.60 C ATOM 396 CD ARG A 26 0.898 6.675 4.654 1.00 0.51 C ATOM 397 NE ARG A 26 1.299 7.845 3.878 1.00 0.95 N ATOM 398 CZ ARG A 26 0.480 8.534 3.087 1.00 1.10 C ATOM 399 NH1 ARG A 26 -0.819 8.247 3.049 1.00 1.42 N ATOM 400 NH2 ARG A 26 0.959 9.511 2.334 1.00 1.63 N ATOM 0 H ARG A 26 -2.224 6.282 7.041 1.00 0.22 H new ATOM 0 HA ARG A 26 -0.811 4.963 5.130 1.00 0.25 H new ATOM 0 HB2 ARG A 26 -0.159 6.045 7.865 1.00 0.45 H new ATOM 0 HB3 ARG A 26 1.081 5.174 6.984 1.00 0.45 H new ATOM 0 HG2 ARG A 26 -0.376 7.678 6.061 1.00 0.60 H new ATOM 0 HG3 ARG A 26 1.299 7.566 6.565 1.00 0.60 H new ATOM 0 HD2 ARG A 26 1.722 5.962 4.679 1.00 0.51 H new ATOM 0 HD3 ARG A 26 0.065 6.181 4.154 1.00 0.51 H new ATOM 0 HE ARG A 26 2.269 8.154 3.947 1.00 0.95 H new ATOM 0 HH11 ARG A 26 -1.192 7.495 3.628 1.00 1.42 H new ATOM 0 HH12 ARG A 26 -1.441 8.779 2.441 1.00 1.42 H new ATOM 0 HH21 ARG A 26 1.954 9.735 2.361 1.00 1.63 H new ATOM 0 HH22 ARG A 26 0.333 10.041 1.727 1.00 1.63 H new ATOM 414 N GLU A 27 -1.123 3.082 7.798 1.00 0.25 N ATOM 415 CA GLU A 27 -1.010 1.711 8.268 1.00 0.29 C ATOM 416 C GLU A 27 -1.780 0.770 7.346 1.00 0.24 C ATOM 417 O GLU A 27 -1.235 -0.216 6.870 1.00 0.26 O ATOM 418 CB GLU A 27 -1.535 1.603 9.696 1.00 0.42 C ATOM 419 CG GLU A 27 -0.848 2.566 10.647 1.00 0.79 C ATOM 420 CD GLU A 27 0.646 2.317 10.759 1.00 1.58 C ATOM 421 OE1 GLU A 27 1.041 1.375 11.481 1.00 1.79 O ATOM 422 OE2 GLU A 27 1.427 3.061 10.127 1.00 2.44 O ATOM 0 H GLU A 27 -1.546 3.725 8.468 1.00 0.25 H new ATOM 0 HA GLU A 27 0.041 1.421 8.258 1.00 0.29 H new ATOM 0 HB2 GLU A 27 -2.607 1.798 9.700 1.00 0.42 H new ATOM 0 HB3 GLU A 27 -1.395 0.583 10.054 1.00 0.42 H new ATOM 0 HG2 GLU A 27 -1.017 3.588 10.307 1.00 0.79 H new ATOM 0 HG3 GLU A 27 -1.301 2.480 11.635 1.00 0.79 H new ATOM 429 N ALA A 28 -3.034 1.107 7.058 1.00 0.22 N ATOM 430 CA ALA A 28 -3.873 0.275 6.206 1.00 0.21 C ATOM 431 C ALA A 28 -3.295 0.213 4.800 1.00 0.15 C ATOM 432 O ALA A 28 -3.167 -0.868 4.220 1.00 0.14 O ATOM 433 CB ALA A 28 -5.302 0.797 6.172 1.00 0.26 C ATOM 0 H ALA A 28 -3.490 1.951 7.403 1.00 0.22 H new ATOM 0 HA ALA A 28 -3.892 -0.732 6.623 1.00 0.21 H new ATOM 0 HB1 ALA A 28 -5.908 0.158 5.529 1.00 0.26 H new ATOM 0 HB2 ALA A 28 -5.715 0.793 7.181 1.00 0.26 H new ATOM 0 HB3 ALA A 28 -5.308 1.815 5.782 1.00 0.26 H new ATOM 439 N ASN A 29 -2.946 1.381 4.269 1.00 0.14 N ATOM 440 CA ASN A 29 -2.314 1.491 2.966 1.00 0.10 C ATOM 441 C ASN A 29 -1.148 0.516 2.839 1.00 0.10 C ATOM 442 O ASN A 29 -1.194 -0.413 2.032 1.00 0.09 O ATOM 443 CB ASN A 29 -1.807 2.923 2.734 1.00 0.11 C ATOM 444 CG ASN A 29 -2.908 3.964 2.607 1.00 0.11 C ATOM 445 OD1 ASN A 29 -4.019 3.794 3.105 1.00 0.14 O ATOM 446 ND2 ASN A 29 -2.590 5.075 1.954 1.00 0.11 N ATOM 0 H ASN A 29 -3.095 2.277 4.734 1.00 0.14 H new ATOM 0 HA ASN A 29 -3.063 1.245 2.213 1.00 0.10 H new ATOM 0 HB2 ASN A 29 -1.153 3.202 3.560 1.00 0.11 H new ATOM 0 HB3 ASN A 29 -1.202 2.939 1.828 1.00 0.11 H new ATOM 0 HD21 ASN A 29 -3.278 5.822 1.853 1.00 0.11 H new ATOM 0 HD22 ASN A 29 -1.658 5.182 1.553 1.00 0.11 H new ATOM 453 N LEU A 30 -0.116 0.692 3.662 1.00 0.11 N ATOM 454 CA LEU A 30 1.098 -0.090 3.494 1.00 0.12 C ATOM 455 C LEU A 30 0.926 -1.525 3.942 1.00 0.11 C ATOM 456 O LEU A 30 1.622 -2.381 3.449 1.00 0.11 O ATOM 457 CB LEU A 30 2.317 0.550 4.173 1.00 0.17 C ATOM 458 CG LEU A 30 2.153 1.024 5.621 1.00 0.21 C ATOM 459 CD1 LEU A 30 2.010 -0.141 6.588 1.00 0.24 C ATOM 460 CD2 LEU A 30 3.344 1.873 6.020 1.00 0.27 C ATOM 0 H LEU A 30 -0.098 1.356 4.436 1.00 0.11 H new ATOM 0 HA LEU A 30 1.292 -0.098 2.421 1.00 0.12 H new ATOM 0 HB2 LEU A 30 3.134 -0.171 4.146 1.00 0.17 H new ATOM 0 HB3 LEU A 30 2.626 1.405 3.572 1.00 0.17 H new ATOM 0 HG LEU A 30 1.238 1.614 5.674 1.00 0.21 H new ATOM 0 HD11 LEU A 30 1.896 0.240 7.603 1.00 0.24 H new ATOM 0 HD12 LEU A 30 1.132 -0.730 6.321 1.00 0.24 H new ATOM 0 HD13 LEU A 30 2.899 -0.770 6.534 1.00 0.24 H new ATOM 0 HD21 LEU A 30 3.223 2.208 7.050 1.00 0.27 H new ATOM 0 HD22 LEU A 30 4.256 1.283 5.935 1.00 0.27 H new ATOM 0 HD23 LEU A 30 3.410 2.740 5.362 1.00 0.27 H new ATOM 472 N GLN A 31 -0.001 -1.795 4.852 1.00 0.11 N ATOM 473 CA GLN A 31 -0.284 -3.178 5.249 1.00 0.13 C ATOM 474 C GLN A 31 -0.836 -3.948 4.070 1.00 0.09 C ATOM 475 O GLN A 31 -0.584 -5.146 3.900 1.00 0.09 O ATOM 476 CB GLN A 31 -1.274 -3.226 6.409 1.00 0.20 C ATOM 477 CG GLN A 31 -0.632 -3.033 7.774 1.00 0.30 C ATOM 478 CD GLN A 31 -1.666 -2.852 8.866 1.00 1.19 C ATOM 479 OE1 GLN A 31 -1.454 -3.238 10.017 1.00 1.52 O ATOM 480 NE2 GLN A 31 -2.792 -2.252 8.513 1.00 2.18 N ATOM 0 H GLN A 31 -0.565 -1.090 5.326 1.00 0.11 H new ATOM 0 HA GLN A 31 0.649 -3.636 5.579 1.00 0.13 H new ATOM 0 HB2 GLN A 31 -2.030 -2.455 6.261 1.00 0.20 H new ATOM 0 HB3 GLN A 31 -1.791 -4.186 6.394 1.00 0.20 H new ATOM 0 HG2 GLN A 31 -0.007 -3.895 8.006 1.00 0.30 H new ATOM 0 HG3 GLN A 31 0.023 -2.162 7.747 1.00 0.30 H new ATOM 0 HE21 GLN A 31 -2.927 -1.948 7.549 1.00 2.18 H new ATOM 0 HE22 GLN A 31 -3.524 -2.094 9.205 1.00 2.18 H new ATOM 489 N ALA A 32 -1.560 -3.234 3.232 1.00 0.09 N ATOM 490 CA ALA A 32 -2.098 -3.804 2.018 1.00 0.09 C ATOM 491 C ALA A 32 -0.965 -3.992 1.029 1.00 0.06 C ATOM 492 O ALA A 32 -0.939 -4.954 0.253 1.00 0.08 O ATOM 493 CB ALA A 32 -3.186 -2.911 1.440 1.00 0.12 C ATOM 0 H ALA A 32 -1.790 -2.250 3.373 1.00 0.09 H new ATOM 0 HA ALA A 32 -2.554 -4.770 2.235 1.00 0.09 H new ATOM 0 HB1 ALA A 32 -3.577 -3.359 0.527 1.00 0.12 H new ATOM 0 HB2 ALA A 32 -3.992 -2.804 2.166 1.00 0.12 H new ATOM 0 HB3 ALA A 32 -2.769 -1.930 1.213 1.00 0.12 H new ATOM 499 N LEU A 33 -0.006 -3.078 1.092 1.00 0.05 N ATOM 500 CA LEU A 33 1.187 -3.174 0.281 1.00 0.08 C ATOM 501 C LEU A 33 2.131 -4.236 0.824 1.00 0.09 C ATOM 502 O LEU A 33 2.943 -4.760 0.086 1.00 0.12 O ATOM 503 CB LEU A 33 1.903 -1.832 0.198 1.00 0.11 C ATOM 504 CG LEU A 33 1.439 -0.911 -0.927 1.00 0.14 C ATOM 505 CD1 LEU A 33 0.424 0.111 -0.448 1.00 0.13 C ATOM 506 CD2 LEU A 33 2.631 -0.219 -1.541 1.00 0.20 C ATOM 0 H LEU A 33 -0.037 -2.260 1.701 1.00 0.05 H new ATOM 0 HA LEU A 33 0.878 -3.464 -0.723 1.00 0.08 H new ATOM 0 HB2 LEU A 33 1.775 -1.312 1.147 1.00 0.11 H new ATOM 0 HB3 LEU A 33 2.971 -2.016 0.077 1.00 0.11 H new ATOM 0 HG LEU A 33 0.944 -1.526 -1.679 1.00 0.14 H new ATOM 0 HD11 LEU A 33 0.123 0.744 -1.283 1.00 0.13 H new ATOM 0 HD12 LEU A 33 -0.450 -0.404 -0.049 1.00 0.13 H new ATOM 0 HD13 LEU A 33 0.869 0.728 0.333 1.00 0.13 H new ATOM 0 HD21 LEU A 33 2.297 0.438 -2.344 1.00 0.20 H new ATOM 0 HD22 LEU A 33 3.142 0.370 -0.779 1.00 0.20 H new ATOM 0 HD23 LEU A 33 3.317 -0.964 -1.944 1.00 0.20 H new ATOM 518 N ILE A 34 2.039 -4.537 2.111 1.00 0.08 N ATOM 519 CA ILE A 34 2.836 -5.607 2.692 1.00 0.11 C ATOM 520 C ILE A 34 2.369 -6.942 2.136 1.00 0.11 C ATOM 521 O ILE A 34 3.169 -7.757 1.673 1.00 0.19 O ATOM 522 CB ILE A 34 2.745 -5.649 4.237 1.00 0.16 C ATOM 523 CG1 ILE A 34 3.141 -4.305 4.846 1.00 0.20 C ATOM 524 CG2 ILE A 34 3.617 -6.771 4.788 1.00 0.22 C ATOM 525 CD1 ILE A 34 3.222 -4.314 6.358 1.00 0.34 C ATOM 0 H ILE A 34 1.424 -4.059 2.769 1.00 0.08 H new ATOM 0 HA ILE A 34 3.875 -5.413 2.427 1.00 0.11 H new ATOM 0 HB ILE A 34 1.710 -5.848 4.514 1.00 0.16 H new ATOM 0 HG12 ILE A 34 4.108 -4.006 4.442 1.00 0.20 H new ATOM 0 HG13 ILE A 34 2.419 -3.550 4.536 1.00 0.20 H new ATOM 0 HG21 ILE A 34 3.543 -6.789 5.875 1.00 0.22 H new ATOM 0 HG22 ILE A 34 3.278 -7.726 4.386 1.00 0.22 H new ATOM 0 HG23 ILE A 34 4.654 -6.602 4.497 1.00 0.22 H new ATOM 0 HD11 ILE A 34 3.509 -3.324 6.713 1.00 0.34 H new ATOM 0 HD12 ILE A 34 2.250 -4.581 6.773 1.00 0.34 H new ATOM 0 HD13 ILE A 34 3.966 -5.044 6.678 1.00 0.34 H new ATOM 537 N ALA A 35 1.057 -7.141 2.158 1.00 0.11 N ATOM 538 CA ALA A 35 0.463 -8.373 1.660 1.00 0.14 C ATOM 539 C ALA A 35 0.650 -8.520 0.150 1.00 0.12 C ATOM 540 O ALA A 35 0.701 -9.636 -0.371 1.00 0.19 O ATOM 541 CB ALA A 35 -1.009 -8.420 2.025 1.00 0.23 C ATOM 0 H ALA A 35 0.384 -6.463 2.516 1.00 0.11 H new ATOM 0 HA ALA A 35 0.975 -9.211 2.132 1.00 0.14 H new ATOM 0 HB1 ALA A 35 -1.448 -9.344 1.649 1.00 0.23 H new ATOM 0 HB2 ALA A 35 -1.116 -8.382 3.109 1.00 0.23 H new ATOM 0 HB3 ALA A 35 -1.522 -7.568 1.579 1.00 0.23 H new ATOM 547 N THR A 36 0.753 -7.405 -0.556 1.00 0.12 N ATOM 548 CA THR A 36 0.919 -7.447 -2.003 1.00 0.14 C ATOM 549 C THR A 36 2.383 -7.281 -2.415 1.00 0.14 C ATOM 550 O THR A 36 2.767 -7.625 -3.531 1.00 0.17 O ATOM 551 CB THR A 36 0.080 -6.348 -2.673 1.00 0.16 C ATOM 552 OG1 THR A 36 0.398 -5.080 -2.088 1.00 0.17 O ATOM 553 CG2 THR A 36 -1.407 -6.618 -2.506 1.00 0.17 C ATOM 0 H THR A 36 0.725 -6.467 -0.157 1.00 0.12 H new ATOM 0 HA THR A 36 0.577 -8.428 -2.334 1.00 0.14 H new ATOM 0 HB THR A 36 0.314 -6.340 -3.738 1.00 0.16 H new ATOM 0 HG1 THR A 36 -0.118 -4.962 -1.263 1.00 0.17 H new ATOM 0 HG21 THR A 36 -1.977 -5.825 -2.990 1.00 0.17 H new ATOM 0 HG22 THR A 36 -1.657 -7.575 -2.964 1.00 0.17 H new ATOM 0 HG23 THR A 36 -1.654 -6.648 -1.445 1.00 0.17 H new ATOM 561 N GLY A 37 3.192 -6.756 -1.511 1.00 0.14 N ATOM 562 CA GLY A 37 4.604 -6.556 -1.790 1.00 0.17 C ATOM 563 C GLY A 37 4.864 -5.275 -2.558 1.00 0.20 C ATOM 564 O GLY A 37 5.896 -5.134 -3.212 1.00 0.29 O ATOM 0 H GLY A 37 2.897 -6.461 -0.580 1.00 0.14 H new ATOM 0 HA2 GLY A 37 5.158 -6.533 -0.851 1.00 0.17 H new ATOM 0 HA3 GLY A 37 4.982 -7.403 -2.362 1.00 0.17 H new ATOM 568 N GLY A 38 3.923 -4.340 -2.486 1.00 0.17 N ATOM 569 CA GLY A 38 4.064 -3.097 -3.207 1.00 0.25 C ATOM 570 C GLY A 38 3.347 -3.154 -4.526 1.00 0.21 C ATOM 571 O GLY A 38 3.570 -2.326 -5.407 1.00 0.37 O ATOM 0 H GLY A 38 3.066 -4.425 -1.940 1.00 0.17 H new ATOM 0 HA2 GLY A 38 3.666 -2.278 -2.608 1.00 0.25 H new ATOM 0 HA3 GLY A 38 5.121 -2.886 -3.372 1.00 0.25 H new ATOM 575 N ASP A 39 2.467 -4.133 -4.642 1.00 0.11 N ATOM 576 CA ASP A 39 1.629 -4.277 -5.818 1.00 0.14 C ATOM 577 C ASP A 39 0.369 -3.502 -5.529 1.00 0.13 C ATOM 578 O ASP A 39 -0.598 -4.023 -4.975 1.00 0.16 O ATOM 579 CB ASP A 39 1.325 -5.752 -6.106 1.00 0.20 C ATOM 580 CG ASP A 39 0.635 -5.963 -7.439 1.00 0.28 C ATOM 581 OD1 ASP A 39 1.329 -6.067 -8.467 1.00 0.64 O ATOM 582 OD2 ASP A 39 -0.613 -6.023 -7.461 1.00 0.52 O ATOM 0 H ASP A 39 2.314 -4.846 -3.929 1.00 0.11 H new ATOM 0 HA ASP A 39 2.129 -3.896 -6.709 1.00 0.14 H new ATOM 0 HB2 ASP A 39 2.256 -6.319 -6.091 1.00 0.20 H new ATOM 0 HB3 ASP A 39 0.696 -6.150 -5.310 1.00 0.20 H new ATOM 587 N ILE A 40 0.415 -2.232 -5.850 1.00 0.15 N ATOM 588 CA ILE A 40 -0.483 -1.285 -5.242 1.00 0.17 C ATOM 589 C ILE A 40 -1.905 -1.401 -5.757 1.00 0.19 C ATOM 590 O ILE A 40 -2.838 -1.076 -5.040 1.00 0.22 O ATOM 591 CB ILE A 40 0.020 0.156 -5.399 1.00 0.20 C ATOM 592 CG1 ILE A 40 -0.577 1.002 -4.276 1.00 0.25 C ATOM 593 CG2 ILE A 40 -0.302 0.728 -6.778 1.00 0.29 C ATOM 594 CD1 ILE A 40 -0.699 2.481 -4.585 1.00 0.52 C ATOM 0 H ILE A 40 1.064 -1.832 -6.528 1.00 0.15 H new ATOM 0 HA ILE A 40 -0.500 -1.537 -4.182 1.00 0.17 H new ATOM 0 HB ILE A 40 1.107 0.169 -5.322 1.00 0.20 H new ATOM 0 HG12 ILE A 40 -1.567 0.613 -4.035 1.00 0.25 H new ATOM 0 HG13 ILE A 40 0.038 0.882 -3.384 1.00 0.25 H new ATOM 0 HG21 ILE A 40 0.072 1.750 -6.845 1.00 0.29 H new ATOM 0 HG22 ILE A 40 0.173 0.117 -7.545 1.00 0.29 H new ATOM 0 HG23 ILE A 40 -1.381 0.726 -6.930 1.00 0.29 H new ATOM 0 HD11 ILE A 40 -1.133 2.997 -3.728 1.00 0.52 H new ATOM 0 HD12 ILE A 40 0.289 2.892 -4.794 1.00 0.52 H new ATOM 0 HD13 ILE A 40 -1.341 2.619 -5.455 1.00 0.52 H new ATOM 606 N ASN A 41 -2.071 -1.876 -6.982 1.00 0.19 N ATOM 607 CA ASN A 41 -3.403 -2.053 -7.544 1.00 0.26 C ATOM 608 C ASN A 41 -4.174 -3.043 -6.683 1.00 0.24 C ATOM 609 O ASN A 41 -5.334 -2.822 -6.333 1.00 0.26 O ATOM 610 CB ASN A 41 -3.331 -2.524 -9.010 1.00 0.33 C ATOM 611 CG ASN A 41 -2.893 -3.966 -9.175 1.00 0.68 C ATOM 612 OD1 ASN A 41 -3.714 -4.882 -9.188 1.00 1.29 O ATOM 613 ND2 ASN A 41 -1.596 -4.171 -9.325 1.00 0.64 N ATOM 0 H ASN A 41 -1.307 -2.144 -7.603 1.00 0.19 H new ATOM 0 HA ASN A 41 -3.924 -1.096 -7.545 1.00 0.26 H new ATOM 0 HB2 ASN A 41 -4.311 -2.398 -9.470 1.00 0.33 H new ATOM 0 HB3 ASN A 41 -2.639 -1.881 -9.554 1.00 0.33 H new ATOM 0 HD21 ASN A 41 -1.241 -5.118 -9.458 1.00 0.64 H new ATOM 0 HD22 ASN A 41 -0.950 -3.382 -9.308 1.00 0.64 H new ATOM 620 N ALA A 42 -3.487 -4.109 -6.304 1.00 0.22 N ATOM 621 CA ALA A 42 -4.049 -5.115 -5.419 1.00 0.22 C ATOM 622 C ALA A 42 -4.150 -4.581 -3.993 1.00 0.22 C ATOM 623 O ALA A 42 -5.034 -4.972 -3.236 1.00 0.29 O ATOM 624 CB ALA A 42 -3.218 -6.382 -5.471 1.00 0.22 C ATOM 0 H ALA A 42 -2.530 -4.300 -6.600 1.00 0.22 H new ATOM 0 HA ALA A 42 -5.057 -5.355 -5.757 1.00 0.22 H new ATOM 0 HB1 ALA A 42 -3.650 -7.128 -4.804 1.00 0.22 H new ATOM 0 HB2 ALA A 42 -3.208 -6.769 -6.490 1.00 0.22 H new ATOM 0 HB3 ALA A 42 -2.198 -6.161 -5.157 1.00 0.22 H new ATOM 630 N ALA A 43 -3.234 -3.688 -3.628 1.00 0.17 N ATOM 631 CA ALA A 43 -3.319 -2.988 -2.351 1.00 0.19 C ATOM 632 C ALA A 43 -4.625 -2.194 -2.251 1.00 0.22 C ATOM 633 O ALA A 43 -5.288 -2.210 -1.210 1.00 0.24 O ATOM 634 CB ALA A 43 -2.118 -2.075 -2.157 1.00 0.19 C ATOM 0 H ALA A 43 -2.427 -3.433 -4.197 1.00 0.17 H new ATOM 0 HA ALA A 43 -3.313 -3.733 -1.555 1.00 0.19 H new ATOM 0 HB1 ALA A 43 -2.201 -1.563 -1.199 1.00 0.19 H new ATOM 0 HB2 ALA A 43 -1.204 -2.668 -2.173 1.00 0.19 H new ATOM 0 HB3 ALA A 43 -2.087 -1.339 -2.960 1.00 0.19 H new ATOM 640 N ILE A 44 -5.008 -1.518 -3.338 1.00 0.24 N ATOM 641 CA ILE A 44 -6.275 -0.788 -3.375 1.00 0.28 C ATOM 642 C ILE A 44 -7.431 -1.778 -3.293 1.00 0.32 C ATOM 643 O ILE A 44 -8.437 -1.531 -2.628 1.00 0.38 O ATOM 644 CB ILE A 44 -6.445 0.056 -4.661 1.00 0.27 C ATOM 645 CG1 ILE A 44 -5.110 0.619 -5.137 1.00 0.37 C ATOM 646 CG2 ILE A 44 -7.413 1.200 -4.404 1.00 0.32 C ATOM 647 CD1 ILE A 44 -5.166 1.204 -6.534 1.00 0.36 C ATOM 0 H ILE A 44 -4.462 -1.462 -4.198 1.00 0.24 H new ATOM 0 HA ILE A 44 -6.273 -0.106 -2.525 1.00 0.28 H new ATOM 0 HB ILE A 44 -6.840 -0.596 -5.440 1.00 0.27 H new ATOM 0 HG12 ILE A 44 -4.781 1.391 -4.441 1.00 0.37 H new ATOM 0 HG13 ILE A 44 -4.361 -0.173 -5.113 1.00 0.37 H new ATOM 0 HG21 ILE A 44 -7.528 1.790 -5.313 1.00 0.32 H new ATOM 0 HG22 ILE A 44 -8.382 0.797 -4.107 1.00 0.32 H new ATOM 0 HG23 ILE A 44 -7.024 1.834 -3.607 1.00 0.32 H new ATOM 0 HD11 ILE A 44 -4.183 1.586 -6.808 1.00 0.36 H new ATOM 0 HD12 ILE A 44 -5.465 0.430 -7.241 1.00 0.36 H new ATOM 0 HD13 ILE A 44 -5.891 2.018 -6.559 1.00 0.36 H new ATOM 659 N GLU A 45 -7.263 -2.913 -3.969 1.00 0.31 N ATOM 660 CA GLU A 45 -8.239 -3.996 -3.923 1.00 0.39 C ATOM 661 C GLU A 45 -8.445 -4.466 -2.486 1.00 0.35 C ATOM 662 O GLU A 45 -9.522 -4.930 -2.131 1.00 0.41 O ATOM 663 CB GLU A 45 -7.775 -5.178 -4.777 1.00 0.51 C ATOM 664 CG GLU A 45 -7.598 -4.857 -6.254 1.00 1.14 C ATOM 665 CD GLU A 45 -8.907 -4.719 -7.001 1.00 1.68 C ATOM 666 OE1 GLU A 45 -9.540 -5.757 -7.304 1.00 2.01 O ATOM 667 OE2 GLU A 45 -9.320 -3.569 -7.270 1.00 2.35 O ATOM 0 H GLU A 45 -6.453 -3.106 -4.559 1.00 0.31 H new ATOM 0 HA GLU A 45 -9.181 -3.616 -4.319 1.00 0.39 H new ATOM 0 HB2 GLU A 45 -6.828 -5.546 -4.382 1.00 0.51 H new ATOM 0 HB3 GLU A 45 -8.498 -5.988 -4.678 1.00 0.51 H new ATOM 0 HG2 GLU A 45 -7.033 -3.930 -6.351 1.00 1.14 H new ATOM 0 HG3 GLU A 45 -7.003 -5.643 -6.720 1.00 1.14 H new ATOM 674 N ARG A 46 -7.403 -4.357 -1.666 1.00 0.29 N ATOM 675 CA ARG A 46 -7.503 -4.728 -0.255 1.00 0.30 C ATOM 676 C ARG A 46 -8.210 -3.636 0.542 1.00 0.30 C ATOM 677 O ARG A 46 -9.069 -3.923 1.376 1.00 0.38 O ATOM 678 CB ARG A 46 -6.124 -4.977 0.357 1.00 0.37 C ATOM 679 CG ARG A 46 -5.309 -6.047 -0.338 1.00 0.47 C ATOM 680 CD ARG A 46 -4.091 -6.413 0.493 1.00 0.53 C ATOM 681 NE ARG A 46 -4.464 -7.136 1.707 1.00 1.35 N ATOM 682 CZ ARG A 46 -4.468 -8.465 1.823 1.00 1.50 C ATOM 683 NH1 ARG A 46 -4.148 -9.243 0.793 1.00 1.48 N ATOM 684 NH2 ARG A 46 -4.811 -9.015 2.974 1.00 2.47 N ATOM 0 H ARG A 46 -6.484 -4.017 -1.951 1.00 0.29 H new ATOM 0 HA ARG A 46 -8.082 -5.650 -0.207 1.00 0.30 H new ATOM 0 HB2 ARG A 46 -5.561 -4.044 0.343 1.00 0.37 H new ATOM 0 HB3 ARG A 46 -6.250 -5.257 1.403 1.00 0.37 H new ATOM 0 HG2 ARG A 46 -5.924 -6.932 -0.502 1.00 0.47 H new ATOM 0 HG3 ARG A 46 -4.994 -5.692 -1.319 1.00 0.47 H new ATOM 0 HD2 ARG A 46 -3.415 -7.026 -0.103 1.00 0.53 H new ATOM 0 HD3 ARG A 46 -3.547 -5.507 0.761 1.00 0.53 H new ATOM 0 HE ARG A 46 -4.740 -6.587 2.521 1.00 1.35 H new ATOM 0 HH11 ARG A 46 -3.895 -8.825 -0.102 1.00 1.48 H new ATOM 0 HH12 ARG A 46 -4.156 -10.258 0.898 1.00 1.48 H new ATOM 0 HH21 ARG A 46 -5.070 -8.424 3.764 1.00 2.47 H new ATOM 0 HH22 ARG A 46 -4.817 -10.030 3.072 1.00 2.47 H new ATOM 698 N LEU A 47 -7.842 -2.388 0.274 1.00 0.27 N ATOM 699 CA LEU A 47 -8.397 -1.242 0.994 1.00 0.28 C ATOM 700 C LEU A 47 -9.893 -1.102 0.751 1.00 0.36 C ATOM 701 O LEU A 47 -10.661 -0.870 1.685 1.00 0.45 O ATOM 702 CB LEU A 47 -7.675 0.035 0.586 1.00 0.27 C ATOM 703 CG LEU A 47 -6.195 0.074 0.955 1.00 0.20 C ATOM 704 CD1 LEU A 47 -5.558 1.347 0.438 1.00 0.23 C ATOM 705 CD2 LEU A 47 -6.014 -0.044 2.462 1.00 0.26 C ATOM 0 H LEU A 47 -7.158 -2.141 -0.441 1.00 0.27 H new ATOM 0 HA LEU A 47 -8.247 -1.413 2.060 1.00 0.28 H new ATOM 0 HB2 LEU A 47 -7.770 0.162 -0.492 1.00 0.27 H new ATOM 0 HB3 LEU A 47 -8.175 0.884 1.052 1.00 0.27 H new ATOM 0 HG LEU A 47 -5.699 -0.776 0.486 1.00 0.20 H new ATOM 0 HD11 LEU A 47 -4.502 1.361 0.708 1.00 0.23 H new ATOM 0 HD12 LEU A 47 -5.655 1.388 -0.647 1.00 0.23 H new ATOM 0 HD13 LEU A 47 -6.057 2.209 0.880 1.00 0.23 H new ATOM 0 HD21 LEU A 47 -4.952 -0.014 2.704 1.00 0.26 H new ATOM 0 HD22 LEU A 47 -6.522 0.784 2.955 1.00 0.26 H new ATOM 0 HD23 LEU A 47 -6.438 -0.987 2.807 1.00 0.26 H new