USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 317 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 27 HIS : no HE2:sc= 0.56 K(o=1.4,f=-5.5!) USER MOD Set 1.2: A 55 TYR OH : rot 30:sc= 0.799 USER MOD Single : A 22 ASN : amide:sc= 0.616 K(o=0.62,f=-2.3!) USER MOD Single : A 26 GLN : amide:sc= -0.0706 K(o=-0.071,f=-0.61) USER MOD Single : A 28 SER OG : rot 41:sc= 0.233 USER MOD Single : A 44 HIS : no HE2:sc= -0.246 K(o=-0.25,f=-2.4!) USER MOD Single : A 52 CYS SG : rot 100:sc= -1.34 USER MOD Single : A 59 HIS : no HD1:sc= -0.752 K(o=-0.75,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 205 N PHE A 17 -3.672 0.641 -22.590 1.00 33.31 N ATOM 206 CA PHE A 17 -3.494 0.996 -21.174 1.00 3.42 C ATOM 207 C PHE A 17 -2.025 1.337 -20.957 1.00 71.15 C ATOM 208 O PHE A 17 -1.248 0.394 -20.803 1.00 4.05 O ATOM 209 CB PHE A 17 -3.876 -0.159 -20.219 1.00 25.25 C ATOM 210 CG PHE A 17 -5.356 -0.395 -20.046 1.00 23.11 C ATOM 211 CD1 PHE A 17 -6.172 0.597 -19.527 1.00 3.25 C ATOM 212 CD2 PHE A 17 -5.927 -1.617 -20.380 1.00 74.21 C ATOM 213 CE1 PHE A 17 -7.521 0.377 -19.347 1.00 25.21 C ATOM 214 CE2 PHE A 17 -7.278 -1.839 -20.204 1.00 70.22 C ATOM 215 CZ PHE A 17 -8.076 -0.841 -19.687 1.00 45.40 C ATOM 0 HA PHE A 17 -4.150 1.837 -20.951 1.00 3.42 H new ATOM 0 HB2 PHE A 17 -3.420 -1.078 -20.587 1.00 25.25 H new ATOM 0 HB3 PHE A 17 -3.441 0.043 -19.240 1.00 25.25 H new ATOM 0 HD1 PHE A 17 -5.747 1.553 -19.260 1.00 3.25 H new ATOM 0 HD2 PHE A 17 -5.306 -2.403 -20.783 1.00 74.21 H new ATOM 0 HE1 PHE A 17 -8.145 1.159 -18.939 1.00 25.21 H new ATOM 0 HE2 PHE A 17 -7.709 -2.793 -20.471 1.00 70.22 H new ATOM 0 HZ PHE A 17 -9.133 -1.011 -19.548 1.00 45.40 H new ATOM 225 N PHE A 18 -1.601 2.590 -20.890 1.00 10.51 N ATOM 226 CA PHE A 18 -0.203 2.875 -20.522 1.00 50.04 C ATOM 227 C PHE A 18 -0.113 4.231 -19.852 1.00 10.14 C ATOM 228 O PHE A 18 -0.658 5.212 -20.361 1.00 64.22 O ATOM 229 CB PHE A 18 0.734 2.780 -21.750 1.00 0.03 C ATOM 230 CG PHE A 18 0.758 1.388 -22.354 1.00 53.34 C ATOM 231 CD1 PHE A 18 1.636 0.423 -21.891 1.00 52.42 C ATOM 232 CD2 PHE A 18 -0.132 1.033 -23.357 1.00 61.11 C ATOM 233 CE1 PHE A 18 1.634 -0.856 -22.417 1.00 42.02 C ATOM 234 CE2 PHE A 18 -0.143 -0.248 -23.882 1.00 74.44 C ATOM 235 CZ PHE A 18 0.743 -1.191 -23.414 1.00 11.54 C ATOM 0 H PHE A 18 -2.177 3.411 -21.077 1.00 10.51 H new ATOM 0 HA PHE A 18 0.132 2.119 -19.812 1.00 50.04 H new ATOM 0 HB2 PHE A 18 0.411 3.496 -22.506 1.00 0.03 H new ATOM 0 HB3 PHE A 18 1.745 3.062 -21.455 1.00 0.03 H new ATOM 0 HD1 PHE A 18 2.334 0.673 -21.106 1.00 52.42 H new ATOM 0 HD2 PHE A 18 -0.828 1.768 -23.734 1.00 61.11 H new ATOM 0 HE1 PHE A 18 2.331 -1.593 -22.046 1.00 42.02 H new ATOM 0 HE2 PHE A 18 -0.847 -0.507 -24.659 1.00 74.44 H new ATOM 0 HZ PHE A 18 0.740 -2.189 -23.826 1.00 11.54 H new ATOM 245 N VAL A 19 0.554 4.279 -18.702 1.00 64.01 N ATOM 246 CA VAL A 19 0.597 5.508 -17.913 1.00 61.04 C ATOM 247 C VAL A 19 1.700 5.487 -16.854 1.00 43.40 C ATOM 248 O VAL A 19 1.966 4.441 -16.230 1.00 52.44 O ATOM 249 CB VAL A 19 -0.771 5.788 -17.238 1.00 53.32 C ATOM 250 CG1 VAL A 19 -1.187 4.627 -16.342 1.00 65.33 C ATOM 251 CG2 VAL A 19 -0.745 7.102 -16.458 1.00 2.33 C ATOM 0 H VAL A 19 1.066 3.494 -18.299 1.00 64.01 H new ATOM 0 HA VAL A 19 0.824 6.312 -18.614 1.00 61.04 H new ATOM 0 HB VAL A 19 -1.516 5.886 -18.027 1.00 53.32 H new ATOM 0 HG11 VAL A 19 -2.149 4.850 -15.881 1.00 65.33 H new ATOM 0 HG12 VAL A 19 -1.272 3.719 -16.939 1.00 65.33 H new ATOM 0 HG13 VAL A 19 -0.438 4.481 -15.564 1.00 65.33 H new ATOM 0 HG21 VAL A 19 -1.718 7.270 -15.996 1.00 2.33 H new ATOM 0 HG22 VAL A 19 0.020 7.050 -15.683 1.00 2.33 H new ATOM 0 HG23 VAL A 19 -0.519 7.924 -17.137 1.00 2.33 H new ATOM 261 N LEU A 20 2.320 6.647 -16.637 1.00 71.33 N ATOM 262 CA LEU A 20 3.160 6.867 -15.466 1.00 52.24 C ATOM 263 C LEU A 20 2.373 7.695 -14.451 1.00 2.41 C ATOM 264 O LEU A 20 1.886 8.781 -14.780 1.00 61.32 O ATOM 265 CB LEU A 20 4.453 7.604 -15.841 1.00 34.34 C ATOM 266 CG LEU A 20 5.440 7.810 -14.678 1.00 23.03 C ATOM 267 CD1 LEU A 20 5.972 6.468 -14.184 1.00 45.00 C ATOM 268 CD2 LEU A 20 6.584 8.737 -15.084 1.00 31.20 C ATOM 0 H LEU A 20 2.254 7.451 -17.262 1.00 71.33 H new ATOM 0 HA LEU A 20 3.436 5.902 -15.041 1.00 52.24 H new ATOM 0 HB2 LEU A 20 4.956 7.047 -16.631 1.00 34.34 H new ATOM 0 HB3 LEU A 20 4.192 8.578 -16.254 1.00 34.34 H new ATOM 0 HG LEU A 20 4.904 8.288 -13.858 1.00 23.03 H new ATOM 0 HD11 LEU A 20 6.668 6.633 -13.362 1.00 45.00 H new ATOM 0 HD12 LEU A 20 5.142 5.852 -13.838 1.00 45.00 H new ATOM 0 HD13 LEU A 20 6.487 5.959 -14.999 1.00 45.00 H new ATOM 0 HD21 LEU A 20 7.265 8.864 -14.243 1.00 31.20 H new ATOM 0 HD22 LEU A 20 7.124 8.302 -15.925 1.00 31.20 H new ATOM 0 HD23 LEU A 20 6.181 9.707 -15.374 1.00 31.20 H new ATOM 280 N VAL A 21 2.226 7.177 -13.235 1.00 52.14 N ATOM 281 CA VAL A 21 1.492 7.880 -12.186 1.00 71.23 C ATOM 282 C VAL A 21 2.441 8.287 -11.063 1.00 12.22 C ATOM 283 O VAL A 21 3.141 7.453 -10.497 1.00 72.33 O ATOM 284 CB VAL A 21 0.353 6.999 -11.609 1.00 12.52 C ATOM 285 CG1 VAL A 21 -0.434 7.751 -10.534 1.00 73.44 C ATOM 286 CG2 VAL A 21 -0.570 6.516 -12.725 1.00 14.24 C ATOM 0 H VAL A 21 2.605 6.274 -12.951 1.00 52.14 H new ATOM 0 HA VAL A 21 1.048 8.771 -12.630 1.00 71.23 H new ATOM 0 HB VAL A 21 0.805 6.126 -11.139 1.00 12.52 H new ATOM 0 HG11 VAL A 21 -1.226 7.110 -10.147 1.00 73.44 H new ATOM 0 HG12 VAL A 21 0.236 8.030 -9.721 1.00 73.44 H new ATOM 0 HG13 VAL A 21 -0.874 8.650 -10.967 1.00 73.44 H new ATOM 0 HG21 VAL A 21 -1.362 5.900 -12.301 1.00 14.24 H new ATOM 0 HG22 VAL A 21 -1.010 7.375 -13.231 1.00 14.24 H new ATOM 0 HG23 VAL A 21 0.003 5.928 -13.442 1.00 14.24 H new ATOM 296 N ASN A 22 2.444 9.567 -10.730 1.00 5.53 N ATOM 297 CA ASN A 22 3.327 10.095 -9.695 1.00 74.14 C ATOM 298 C ASN A 22 2.586 10.207 -8.371 1.00 13.30 C ATOM 299 O ASN A 22 1.355 10.274 -8.343 1.00 42.42 O ATOM 300 CB ASN A 22 3.866 11.479 -10.092 1.00 33.32 C ATOM 301 CG ASN A 22 4.806 11.443 -11.287 1.00 72.42 C ATOM 302 OD1 ASN A 22 4.695 10.585 -12.160 1.00 41.10 O ATOM 303 ND2 ASN A 22 5.741 12.381 -11.333 1.00 14.32 N ATOM 0 H ASN A 22 1.841 10.267 -11.163 1.00 5.53 H new ATOM 0 HA ASN A 22 4.163 9.405 -9.585 1.00 74.14 H new ATOM 0 HB2 ASN A 22 3.026 12.136 -10.320 1.00 33.32 H new ATOM 0 HB3 ASN A 22 4.389 11.914 -9.241 1.00 33.32 H new ATOM 0 HD21 ASN A 22 6.399 12.407 -12.112 1.00 14.32 H new ATOM 0 HD22 ASN A 22 5.802 13.077 -10.590 1.00 14.32 H new ATOM 310 N ASP A 23 3.343 10.238 -7.277 1.00 70.14 N ATOM 311 CA ASP A 23 2.783 10.485 -5.947 1.00 12.10 C ATOM 312 C ASP A 23 2.107 11.854 -5.916 1.00 71.41 C ATOM 313 O ASP A 23 1.242 12.130 -5.084 1.00 71.12 O ATOM 314 CB ASP A 23 3.888 10.417 -4.886 1.00 34.54 C ATOM 315 CG ASP A 23 3.378 10.699 -3.481 1.00 42.35 C ATOM 316 OD1 ASP A 23 2.742 9.801 -2.879 1.00 1.54 O ATOM 317 OD2 ASP A 23 3.604 11.818 -2.971 1.00 24.14 O ATOM 0 H ASP A 23 4.353 10.094 -7.284 1.00 70.14 H new ATOM 0 HA ASP A 23 2.041 9.717 -5.727 1.00 12.10 H new ATOM 0 HB2 ASP A 23 4.346 9.428 -4.909 1.00 34.54 H new ATOM 0 HB3 ASP A 23 4.668 11.136 -5.135 1.00 34.54 H new ATOM 322 N GLU A 24 2.504 12.693 -6.866 1.00 62.34 N ATOM 323 CA GLU A 24 1.961 14.038 -7.029 1.00 11.53 C ATOM 324 C GLU A 24 0.572 13.999 -7.680 1.00 61.53 C ATOM 325 O GLU A 24 0.037 15.036 -8.080 1.00 72.22 O ATOM 326 CB GLU A 24 2.918 14.848 -7.908 1.00 73.32 C ATOM 327 CG GLU A 24 4.370 14.791 -7.445 1.00 13.22 C ATOM 328 CD GLU A 24 5.345 15.204 -8.534 1.00 2.14 C ATOM 329 OE1 GLU A 24 5.438 16.413 -8.829 1.00 51.24 O ATOM 330 OE2 GLU A 24 6.015 14.316 -9.109 1.00 11.22 O ATOM 0 H GLU A 24 3.220 12.456 -7.553 1.00 62.34 H new ATOM 0 HA GLU A 24 1.859 14.501 -6.047 1.00 11.53 H new ATOM 0 HB2 GLU A 24 2.857 14.479 -8.932 1.00 73.32 H new ATOM 0 HB3 GLU A 24 2.591 15.888 -7.924 1.00 73.32 H new ATOM 0 HG2 GLU A 24 4.498 15.443 -6.581 1.00 13.22 H new ATOM 0 HG3 GLU A 24 4.604 13.778 -7.118 1.00 13.22 H new ATOM 337 N GLU A 25 0.014 12.788 -7.801 1.00 62.13 N ATOM 338 CA GLU A 25 -1.301 12.565 -8.408 1.00 0.22 C ATOM 339 C GLU A 25 -1.273 12.864 -9.904 1.00 61.13 C ATOM 340 O GLU A 25 -2.316 13.004 -10.547 1.00 70.13 O ATOM 341 CB GLU A 25 -2.387 13.391 -7.702 1.00 4.34 C ATOM 342 CG GLU A 25 -2.531 13.065 -6.220 1.00 45.50 C ATOM 343 CD GLU A 25 -3.679 13.815 -5.569 1.00 73.30 C ATOM 344 OE1 GLU A 25 -3.510 15.011 -5.256 1.00 32.12 O ATOM 345 OE2 GLU A 25 -4.755 13.214 -5.370 1.00 62.44 O ATOM 0 H GLU A 25 0.466 11.932 -7.478 1.00 62.13 H new ATOM 0 HA GLU A 25 -1.549 11.511 -8.281 1.00 0.22 H new ATOM 0 HB2 GLU A 25 -2.156 14.450 -7.812 1.00 4.34 H new ATOM 0 HB3 GLU A 25 -3.342 13.220 -8.198 1.00 4.34 H new ATOM 0 HG2 GLU A 25 -2.687 11.993 -6.101 1.00 45.50 H new ATOM 0 HG3 GLU A 25 -1.602 13.311 -5.705 1.00 45.50 H new ATOM 352 N GLN A 26 -0.068 12.951 -10.453 1.00 10.22 N ATOM 353 CA GLN A 26 0.109 13.087 -11.892 1.00 54.01 C ATOM 354 C GLN A 26 -0.084 11.723 -12.541 1.00 30.13 C ATOM 355 O GLN A 26 0.240 10.702 -11.939 1.00 21.03 O ATOM 356 CB GLN A 26 1.506 13.634 -12.226 1.00 31.13 C ATOM 357 CG GLN A 26 1.809 14.993 -11.604 1.00 12.34 C ATOM 358 CD GLN A 26 0.827 16.079 -12.018 1.00 24.51 C ATOM 359 OE1 GLN A 26 0.259 16.046 -13.113 1.00 3.34 O ATOM 360 NE2 GLN A 26 0.633 17.060 -11.153 1.00 4.44 N ATOM 0 H GLN A 26 0.802 12.930 -9.922 1.00 10.22 H new ATOM 0 HA GLN A 26 -0.627 13.793 -12.276 1.00 54.01 H new ATOM 0 HB2 GLN A 26 2.255 12.917 -11.889 1.00 31.13 H new ATOM 0 HB3 GLN A 26 1.604 13.712 -13.309 1.00 31.13 H new ATOM 0 HG2 GLN A 26 1.798 14.898 -10.518 1.00 12.34 H new ATOM 0 HG3 GLN A 26 2.817 15.297 -11.887 1.00 12.34 H new ATOM 0 HE21 GLN A 26 1.120 17.054 -10.257 1.00 4.44 H new ATOM 0 HE22 GLN A 26 -0.004 17.823 -11.382 1.00 4.44 H new ATOM 369 N HIS A 27 -0.628 11.702 -13.745 1.00 62.23 N ATOM 370 CA HIS A 27 -0.811 10.452 -14.478 1.00 32.31 C ATOM 371 C HIS A 27 -0.818 10.723 -15.979 1.00 32.43 C ATOM 372 O HIS A 27 -1.806 11.212 -16.528 1.00 70.43 O ATOM 373 CB HIS A 27 -2.100 9.728 -14.034 1.00 4.31 C ATOM 374 CG HIS A 27 -3.366 10.503 -14.258 1.00 71.13 C ATOM 375 ND1 HIS A 27 -4.347 10.103 -15.145 1.00 63.43 N ATOM 376 CD2 HIS A 27 -3.819 11.647 -13.691 1.00 74.11 C ATOM 377 CE1 HIS A 27 -5.343 10.969 -15.114 1.00 60.13 C ATOM 378 NE2 HIS A 27 -5.048 11.914 -14.240 1.00 72.25 N ATOM 0 H HIS A 27 -0.952 12.533 -14.239 1.00 62.23 H new ATOM 0 HA HIS A 27 0.025 9.791 -14.250 1.00 32.31 H new ATOM 0 HB2 HIS A 27 -2.171 8.781 -14.569 1.00 4.31 H new ATOM 0 HB3 HIS A 27 -2.019 9.490 -12.973 1.00 4.31 H new ATOM 0 HD1 HIS A 27 -4.308 9.270 -15.732 1.00 63.43 H new ATOM 0 HD2 HIS A 27 -3.308 12.239 -12.946 1.00 74.11 H new ATOM 0 HE1 HIS A 27 -6.246 10.914 -15.704 1.00 60.13 H new ATOM 387 N SER A 28 0.303 10.422 -16.627 1.00 43.31 N ATOM 388 CA SER A 28 0.471 10.683 -18.050 1.00 70.43 C ATOM 389 C SER A 28 1.760 10.030 -18.556 1.00 3.04 C ATOM 390 O SER A 28 2.382 9.233 -17.848 1.00 45.11 O ATOM 391 CB SER A 28 0.498 12.203 -18.304 1.00 24.32 C ATOM 392 OG SER A 28 0.530 12.503 -19.691 1.00 33.21 O ATOM 0 H SER A 28 1.115 9.993 -16.183 1.00 43.31 H new ATOM 0 HA SER A 28 -0.370 10.253 -18.594 1.00 70.43 H new ATOM 0 HB2 SER A 28 -0.381 12.663 -17.852 1.00 24.32 H new ATOM 0 HB3 SER A 28 1.371 12.638 -17.817 1.00 24.32 H new ATOM 0 HG SER A 28 -0.074 11.898 -20.170 1.00 33.21 H new ATOM 398 N LEU A 29 2.132 10.364 -19.786 1.00 3.41 N ATOM 399 CA LEU A 29 3.350 9.863 -20.418 1.00 62.52 C ATOM 400 C LEU A 29 4.571 10.656 -19.943 1.00 23.32 C ATOM 401 O LEU A 29 4.431 11.738 -19.364 1.00 31.35 O ATOM 402 CB LEU A 29 3.226 9.951 -21.952 1.00 32.03 C ATOM 403 CG LEU A 29 2.190 9.010 -22.605 1.00 23.25 C ATOM 404 CD1 LEU A 29 0.762 9.411 -22.243 1.00 5.44 C ATOM 405 CD2 LEU A 29 2.371 8.979 -24.122 1.00 25.14 C ATOM 0 H LEU A 29 1.593 10.995 -20.379 1.00 3.41 H new ATOM 0 HA LEU A 29 3.483 8.820 -20.131 1.00 62.52 H new ATOM 0 HB2 LEU A 29 2.972 10.977 -22.217 1.00 32.03 H new ATOM 0 HB3 LEU A 29 4.203 9.741 -22.388 1.00 32.03 H new ATOM 0 HG LEU A 29 2.362 8.007 -22.213 1.00 23.25 H new ATOM 0 HD11 LEU A 29 0.060 8.727 -22.720 1.00 5.44 H new ATOM 0 HD12 LEU A 29 0.635 9.366 -21.161 1.00 5.44 H new ATOM 0 HD13 LEU A 29 0.571 10.427 -22.589 1.00 5.44 H new ATOM 0 HD21 LEU A 29 1.632 8.310 -24.563 1.00 25.14 H new ATOM 0 HD22 LEU A 29 2.238 9.983 -24.525 1.00 25.14 H new ATOM 0 HD23 LEU A 29 3.372 8.621 -24.362 1.00 25.14 H new ATOM 417 N TRP A 30 5.764 10.131 -20.216 1.00 23.42 N ATOM 418 CA TRP A 30 7.013 10.733 -19.735 1.00 41.14 C ATOM 419 C TRP A 30 8.128 10.600 -20.779 1.00 34.24 C ATOM 420 O TRP A 30 8.086 9.710 -21.633 1.00 3.43 O ATOM 421 CB TRP A 30 7.438 10.063 -18.415 1.00 13.11 C ATOM 422 CG TRP A 30 7.528 8.566 -18.515 1.00 12.31 C ATOM 423 CD1 TRP A 30 6.481 7.695 -18.582 1.00 71.00 C ATOM 424 CD2 TRP A 30 8.717 7.766 -18.560 1.00 3.12 C ATOM 425 NE1 TRP A 30 6.941 6.410 -18.680 1.00 33.35 N ATOM 426 CE2 TRP A 30 8.308 6.423 -18.670 1.00 25.44 C ATOM 427 CE3 TRP A 30 10.086 8.050 -18.526 1.00 53.21 C ATOM 428 CZ2 TRP A 30 9.210 5.370 -18.748 1.00 51.20 C ATOM 429 CZ3 TRP A 30 10.984 7.002 -18.598 1.00 55.34 C ATOM 430 CH2 TRP A 30 10.545 5.675 -18.713 1.00 73.31 C ATOM 0 H TRP A 30 5.896 9.285 -20.771 1.00 23.42 H new ATOM 0 HA TRP A 30 6.840 11.795 -19.562 1.00 41.14 H new ATOM 0 HB2 TRP A 30 8.406 10.459 -18.109 1.00 13.11 H new ATOM 0 HB3 TRP A 30 6.724 10.327 -17.635 1.00 13.11 H new ATOM 0 HD1 TRP A 30 5.439 7.978 -18.561 1.00 71.00 H new ATOM 0 HE1 TRP A 30 6.358 5.576 -18.749 1.00 33.35 H new ATOM 0 HE3 TRP A 30 10.435 9.069 -18.445 1.00 53.21 H new ATOM 0 HZ2 TRP A 30 8.871 4.348 -18.833 1.00 51.20 H new ATOM 0 HZ3 TRP A 30 12.044 7.209 -18.565 1.00 55.34 H new ATOM 0 HH2 TRP A 30 11.273 4.879 -18.775 1.00 73.31 H new ATOM 441 N PRO A 31 9.138 11.497 -20.741 1.00 52.54 N ATOM 442 CA PRO A 31 10.288 11.429 -21.651 1.00 35.33 C ATOM 443 C PRO A 31 11.159 10.203 -21.367 1.00 43.41 C ATOM 444 O PRO A 31 12.023 10.223 -20.487 1.00 35.31 O ATOM 445 CB PRO A 31 11.052 12.732 -21.376 1.00 30.22 C ATOM 446 CG PRO A 31 10.656 13.120 -19.989 1.00 33.12 C ATOM 447 CD PRO A 31 9.235 12.650 -19.819 1.00 24.30 C ATOM 0 HA PRO A 31 9.988 11.329 -22.694 1.00 35.33 H new ATOM 0 HB2 PRO A 31 12.129 12.583 -21.453 1.00 30.22 H new ATOM 0 HB3 PRO A 31 10.785 13.507 -22.095 1.00 30.22 H new ATOM 0 HG2 PRO A 31 11.312 12.657 -19.252 1.00 33.12 H new ATOM 0 HG3 PRO A 31 10.730 14.198 -19.849 1.00 33.12 H new ATOM 0 HD2 PRO A 31 9.030 12.358 -18.789 1.00 24.30 H new ATOM 0 HD3 PRO A 31 8.520 13.431 -20.078 1.00 24.30 H new ATOM 455 N ALA A 32 10.913 9.137 -22.118 1.00 64.13 N ATOM 456 CA ALA A 32 11.595 7.863 -21.914 1.00 5.22 C ATOM 457 C ALA A 32 13.081 7.949 -22.253 1.00 54.03 C ATOM 458 O ALA A 32 13.869 7.099 -21.836 1.00 51.42 O ATOM 459 CB ALA A 32 10.919 6.773 -22.738 1.00 31.45 C ATOM 0 H ALA A 32 10.238 9.130 -22.883 1.00 64.13 H new ATOM 0 HA ALA A 32 11.522 7.612 -20.856 1.00 5.22 H new ATOM 0 HB1 ALA A 32 11.434 5.825 -22.580 1.00 31.45 H new ATOM 0 HB2 ALA A 32 9.878 6.676 -22.429 1.00 31.45 H new ATOM 0 HB3 ALA A 32 10.961 7.037 -23.795 1.00 31.45 H new ATOM 465 N PHE A 33 13.462 8.973 -23.009 1.00 65.24 N ATOM 466 CA PHE A 33 14.854 9.143 -23.416 1.00 41.30 C ATOM 467 C PHE A 33 15.668 9.799 -22.299 1.00 64.43 C ATOM 468 O PHE A 33 16.894 9.678 -22.257 1.00 54.03 O ATOM 469 CB PHE A 33 14.928 9.984 -24.698 1.00 70.23 C ATOM 470 CG PHE A 33 16.309 10.050 -25.309 1.00 14.54 C ATOM 471 CD1 PHE A 33 16.753 9.045 -26.155 1.00 21.21 C ATOM 472 CD2 PHE A 33 17.160 11.115 -25.038 1.00 34.35 C ATOM 473 CE1 PHE A 33 18.015 9.100 -26.718 1.00 25.54 C ATOM 474 CE2 PHE A 33 18.422 11.173 -25.599 1.00 3.51 C ATOM 475 CZ PHE A 33 18.849 10.165 -26.440 1.00 72.43 C ATOM 0 H PHE A 33 12.830 9.696 -23.352 1.00 65.24 H new ATOM 0 HA PHE A 33 15.280 8.160 -23.615 1.00 41.30 H new ATOM 0 HB2 PHE A 33 14.236 9.571 -25.432 1.00 70.23 H new ATOM 0 HB3 PHE A 33 14.591 10.997 -24.476 1.00 70.23 H new ATOM 0 HD1 PHE A 33 16.106 8.209 -26.377 1.00 21.21 H new ATOM 0 HD2 PHE A 33 16.831 11.907 -24.381 1.00 34.35 H new ATOM 0 HE1 PHE A 33 18.348 8.310 -27.375 1.00 25.54 H new ATOM 0 HE2 PHE A 33 19.073 12.006 -25.380 1.00 3.51 H new ATOM 0 HZ PHE A 33 19.834 10.209 -26.880 1.00 72.43 H new ATOM 485 N ALA A 34 14.976 10.475 -21.389 1.00 11.31 N ATOM 486 CA ALA A 34 15.626 11.195 -20.296 1.00 4.15 C ATOM 487 C ALA A 34 15.659 10.344 -19.029 1.00 15.35 C ATOM 488 O ALA A 34 15.138 9.225 -19.004 1.00 1.33 O ATOM 489 CB ALA A 34 14.909 12.518 -20.037 1.00 42.14 C ATOM 0 H ALA A 34 13.958 10.541 -21.386 1.00 11.31 H new ATOM 0 HA ALA A 34 16.655 11.407 -20.586 1.00 4.15 H new ATOM 0 HB1 ALA A 34 15.402 13.045 -19.221 1.00 42.14 H new ATOM 0 HB2 ALA A 34 14.941 13.132 -20.937 1.00 42.14 H new ATOM 0 HB3 ALA A 34 13.871 12.323 -19.768 1.00 42.14 H new ATOM 495 N ASP A 35 16.297 10.874 -17.988 1.00 65.10 N ATOM 496 CA ASP A 35 16.339 10.215 -16.683 1.00 21.44 C ATOM 497 C ASP A 35 15.030 10.459 -15.936 1.00 35.34 C ATOM 498 O ASP A 35 14.494 11.567 -15.957 1.00 10.32 O ATOM 499 CB ASP A 35 17.523 10.727 -15.846 1.00 10.33 C ATOM 500 CG ASP A 35 18.873 10.272 -16.383 1.00 71.31 C ATOM 501 OD1 ASP A 35 19.430 10.945 -17.280 1.00 62.15 O ATOM 502 OD2 ASP A 35 19.390 9.240 -15.899 1.00 74.13 O ATOM 0 H ASP A 35 16.795 11.763 -18.023 1.00 65.10 H new ATOM 0 HA ASP A 35 16.471 9.145 -16.843 1.00 21.44 H new ATOM 0 HB2 ASP A 35 17.497 11.816 -15.819 1.00 10.33 H new ATOM 0 HB3 ASP A 35 17.411 10.380 -14.819 1.00 10.33 H new ATOM 507 N VAL A 36 14.522 9.425 -15.278 1.00 51.02 N ATOM 508 CA VAL A 36 13.255 9.516 -14.560 1.00 14.20 C ATOM 509 C VAL A 36 13.515 9.603 -13.041 1.00 74.22 C ATOM 510 O VAL A 36 14.289 8.814 -12.493 1.00 4.35 O ATOM 511 CB VAL A 36 12.337 8.309 -14.922 1.00 52.15 C ATOM 512 CG1 VAL A 36 12.867 6.998 -14.349 1.00 54.14 C ATOM 513 CG2 VAL A 36 10.893 8.558 -14.494 1.00 3.12 C ATOM 0 H VAL A 36 14.969 8.510 -15.226 1.00 51.02 H new ATOM 0 HA VAL A 36 12.734 10.424 -14.862 1.00 14.20 H new ATOM 0 HB VAL A 36 12.349 8.214 -16.008 1.00 52.15 H new ATOM 0 HG11 VAL A 36 12.197 6.183 -14.625 1.00 54.14 H new ATOM 0 HG12 VAL A 36 13.862 6.802 -14.749 1.00 54.14 H new ATOM 0 HG13 VAL A 36 12.921 7.071 -13.263 1.00 54.14 H new ATOM 0 HG21 VAL A 36 10.281 7.697 -14.761 1.00 3.12 H new ATOM 0 HG22 VAL A 36 10.854 8.710 -13.415 1.00 3.12 H new ATOM 0 HG23 VAL A 36 10.512 9.445 -14.999 1.00 3.12 H new ATOM 523 N PRO A 37 12.901 10.590 -12.351 1.00 42.20 N ATOM 524 CA PRO A 37 13.197 10.890 -10.931 1.00 21.34 C ATOM 525 C PRO A 37 12.576 9.902 -9.934 1.00 1.14 C ATOM 526 O PRO A 37 12.131 8.824 -10.303 1.00 71.23 O ATOM 527 CB PRO A 37 12.577 12.277 -10.746 1.00 33.33 C ATOM 528 CG PRO A 37 11.436 12.308 -11.705 1.00 74.14 C ATOM 529 CD PRO A 37 11.881 11.508 -12.902 1.00 3.15 C ATOM 0 HA PRO A 37 14.267 10.826 -10.732 1.00 21.34 H new ATOM 0 HB2 PRO A 37 12.238 12.426 -9.721 1.00 33.33 H new ATOM 0 HB3 PRO A 37 13.298 13.066 -10.961 1.00 33.33 H new ATOM 0 HG2 PRO A 37 10.539 11.878 -11.259 1.00 74.14 H new ATOM 0 HG3 PRO A 37 11.192 13.332 -11.988 1.00 74.14 H new ATOM 0 HD2 PRO A 37 11.051 10.962 -13.350 1.00 3.15 H new ATOM 0 HD3 PRO A 37 12.297 12.149 -13.680 1.00 3.15 H new ATOM 537 N ALA A 38 12.633 10.255 -8.655 1.00 5.25 N ATOM 538 CA ALA A 38 11.935 9.521 -7.600 1.00 34.34 C ATOM 539 C ALA A 38 10.478 9.976 -7.482 1.00 32.33 C ATOM 540 O ALA A 38 10.149 11.121 -7.808 1.00 13.31 O ATOM 541 CB ALA A 38 12.656 9.708 -6.271 1.00 11.05 C ATOM 0 H ALA A 38 13.164 11.058 -8.318 1.00 5.25 H new ATOM 0 HA ALA A 38 11.936 8.463 -7.862 1.00 34.34 H new ATOM 0 HB1 ALA A 38 12.130 9.158 -5.491 1.00 11.05 H new ATOM 0 HB2 ALA A 38 13.676 9.333 -6.354 1.00 11.05 H new ATOM 0 HB3 ALA A 38 12.679 10.767 -6.016 1.00 11.05 H new ATOM 547 N GLY A 39 9.607 9.081 -7.017 1.00 34.21 N ATOM 548 CA GLY A 39 8.261 9.483 -6.630 1.00 13.01 C ATOM 549 C GLY A 39 7.192 9.172 -7.662 1.00 60.32 C ATOM 550 O GLY A 39 6.171 9.864 -7.724 1.00 53.32 O ATOM 0 H GLY A 39 9.807 8.088 -6.901 1.00 34.21 H new ATOM 0 HA2 GLY A 39 8.001 8.986 -5.695 1.00 13.01 H new ATOM 0 HA3 GLY A 39 8.258 10.555 -6.433 1.00 13.01 H new ATOM 554 N TRP A 40 7.414 8.150 -8.478 1.00 51.51 N ATOM 555 CA TRP A 40 6.411 7.718 -9.447 1.00 73.43 C ATOM 556 C TRP A 40 6.181 6.214 -9.369 1.00 13.52 C ATOM 557 O TRP A 40 6.868 5.497 -8.637 1.00 74.51 O ATOM 558 CB TRP A 40 6.828 8.104 -10.874 1.00 45.14 C ATOM 559 CG TRP A 40 8.215 7.661 -11.237 1.00 44.13 C ATOM 560 CD1 TRP A 40 9.326 8.442 -11.251 1.00 34.43 C ATOM 561 CD2 TRP A 40 8.645 6.345 -11.633 1.00 12.14 C ATOM 562 NE1 TRP A 40 10.417 7.705 -11.625 1.00 74.20 N ATOM 563 CE2 TRP A 40 10.028 6.414 -11.862 1.00 71.13 C ATOM 564 CE3 TRP A 40 7.998 5.115 -11.811 1.00 32.41 C ATOM 565 CZ2 TRP A 40 10.778 5.310 -12.260 1.00 14.53 C ATOM 566 CZ3 TRP A 40 8.742 4.020 -12.207 1.00 71.15 C ATOM 567 CH2 TRP A 40 10.119 4.123 -12.426 1.00 62.31 C ATOM 0 H TRP A 40 8.276 7.605 -8.490 1.00 51.51 H new ATOM 0 HA TRP A 40 5.479 8.226 -9.200 1.00 73.43 H new ATOM 0 HB2 TRP A 40 6.121 7.669 -11.580 1.00 45.14 H new ATOM 0 HB3 TRP A 40 6.762 9.187 -10.982 1.00 45.14 H new ATOM 0 HD1 TRP A 40 9.346 9.493 -11.003 1.00 34.43 H new ATOM 0 HE1 TRP A 40 11.369 8.061 -11.713 1.00 74.20 H new ATOM 0 HE3 TRP A 40 6.935 5.024 -11.641 1.00 32.41 H new ATOM 0 HZ2 TRP A 40 11.841 5.388 -12.431 1.00 14.53 H new ATOM 0 HZ3 TRP A 40 8.251 3.068 -12.350 1.00 71.15 H new ATOM 0 HH2 TRP A 40 10.673 3.248 -12.732 1.00 62.31 H new ATOM 578 N ARG A 41 5.205 5.759 -10.139 1.00 24.31 N ATOM 579 CA ARG A 41 4.907 4.349 -10.300 1.00 20.05 C ATOM 580 C ARG A 41 4.222 4.164 -11.651 1.00 55.23 C ATOM 581 O ARG A 41 3.222 4.826 -11.940 1.00 13.03 O ATOM 582 CB ARG A 41 3.995 3.860 -9.163 1.00 53.34 C ATOM 583 CG ARG A 41 3.795 2.347 -9.128 1.00 52.42 C ATOM 584 CD ARG A 41 2.875 1.928 -7.984 1.00 12.34 C ATOM 585 NE ARG A 41 3.269 2.548 -6.716 1.00 63.22 N ATOM 586 CZ ARG A 41 4.001 1.947 -5.774 1.00 44.45 C ATOM 587 NH1 ARG A 41 4.409 0.689 -5.931 1.00 42.12 N ATOM 588 NH2 ARG A 41 4.324 2.609 -4.668 1.00 31.14 N ATOM 0 H ARG A 41 4.590 6.370 -10.677 1.00 24.31 H new ATOM 0 HA ARG A 41 5.826 3.764 -10.262 1.00 20.05 H new ATOM 0 HB2 ARG A 41 4.416 4.182 -8.211 1.00 53.34 H new ATOM 0 HB3 ARG A 41 3.022 4.342 -9.260 1.00 53.34 H new ATOM 0 HG2 ARG A 41 3.373 2.013 -10.076 1.00 52.42 H new ATOM 0 HG3 ARG A 41 4.761 1.854 -9.018 1.00 52.42 H new ATOM 0 HD2 ARG A 41 1.849 2.207 -8.222 1.00 12.34 H new ATOM 0 HD3 ARG A 41 2.895 0.843 -7.880 1.00 12.34 H new ATOM 0 HE ARG A 41 2.963 3.505 -6.540 1.00 63.22 H new ATOM 0 HH11 ARG A 41 4.163 0.175 -6.777 1.00 42.12 H new ATOM 0 HH12 ARG A 41 4.968 0.240 -5.205 1.00 42.12 H new ATOM 0 HH21 ARG A 41 4.013 3.572 -4.541 1.00 31.14 H new ATOM 0 HH22 ARG A 41 4.883 2.154 -3.946 1.00 31.14 H new ATOM 602 N VAL A 42 4.753 3.278 -12.481 1.00 41.41 N ATOM 603 CA VAL A 42 4.194 3.050 -13.805 1.00 54.33 C ATOM 604 C VAL A 42 3.153 1.936 -13.740 1.00 41.04 C ATOM 605 O VAL A 42 3.397 0.890 -13.138 1.00 60.22 O ATOM 606 CB VAL A 42 5.301 2.703 -14.841 1.00 3.04 C ATOM 607 CG1 VAL A 42 6.023 1.404 -14.475 1.00 41.04 C ATOM 608 CG2 VAL A 42 4.716 2.637 -16.251 1.00 13.44 C ATOM 0 H VAL A 42 5.569 2.706 -12.261 1.00 41.41 H new ATOM 0 HA VAL A 42 3.715 3.971 -14.136 1.00 54.33 H new ATOM 0 HB VAL A 42 6.044 3.500 -14.820 1.00 3.04 H new ATOM 0 HG11 VAL A 42 6.790 1.192 -15.220 1.00 41.04 H new ATOM 0 HG12 VAL A 42 6.488 1.510 -13.495 1.00 41.04 H new ATOM 0 HG13 VAL A 42 5.306 0.584 -14.449 1.00 41.04 H new ATOM 0 HG21 VAL A 42 5.506 2.393 -16.962 1.00 13.44 H new ATOM 0 HG22 VAL A 42 3.944 1.869 -16.289 1.00 13.44 H new ATOM 0 HG23 VAL A 42 4.281 3.602 -16.510 1.00 13.44 H new ATOM 618 N VAL A 43 1.981 2.169 -14.331 1.00 12.04 N ATOM 619 CA VAL A 43 0.912 1.163 -14.317 1.00 4.12 C ATOM 620 C VAL A 43 1.028 0.277 -15.554 1.00 0.32 C ATOM 621 O VAL A 43 0.561 -0.863 -15.579 1.00 14.03 O ATOM 622 CB VAL A 43 -0.487 1.823 -14.261 1.00 51.33 C ATOM 623 CG1 VAL A 43 -1.589 0.768 -14.150 1.00 51.05 C ATOM 624 CG2 VAL A 43 -0.563 2.817 -13.100 1.00 73.33 C ATOM 0 H VAL A 43 1.747 3.033 -14.820 1.00 12.04 H new ATOM 0 HA VAL A 43 1.026 0.555 -13.420 1.00 4.12 H new ATOM 0 HB VAL A 43 -0.643 2.369 -15.191 1.00 51.33 H new ATOM 0 HG11 VAL A 43 -2.561 1.260 -14.112 1.00 51.05 H new ATOM 0 HG12 VAL A 43 -1.549 0.108 -15.017 1.00 51.05 H new ATOM 0 HG13 VAL A 43 -1.443 0.183 -13.242 1.00 51.05 H new ATOM 0 HG21 VAL A 43 -1.553 3.272 -13.075 1.00 73.33 H new ATOM 0 HG22 VAL A 43 -0.380 2.294 -12.161 1.00 73.33 H new ATOM 0 HG23 VAL A 43 0.190 3.593 -13.236 1.00 73.33 H new ATOM 634 N HIS A 44 1.659 0.837 -16.577 1.00 64.55 N ATOM 635 CA HIS A 44 1.985 0.126 -17.807 1.00 44.42 C ATOM 636 C HIS A 44 2.894 1.023 -18.641 1.00 73.35 C ATOM 637 O HIS A 44 2.592 2.214 -18.824 1.00 2.12 O ATOM 638 CB HIS A 44 0.716 -0.272 -18.585 1.00 33.41 C ATOM 639 CG HIS A 44 0.479 -1.757 -18.642 1.00 64.22 C ATOM 640 ND1 HIS A 44 -0.102 -2.469 -17.613 1.00 63.31 N ATOM 641 CD2 HIS A 44 0.742 -2.665 -19.615 1.00 24.33 C ATOM 642 CE1 HIS A 44 -0.187 -3.743 -17.952 1.00 61.35 C ATOM 643 NE2 HIS A 44 0.316 -3.888 -19.161 1.00 12.24 N ATOM 0 H HIS A 44 1.963 1.811 -16.577 1.00 64.55 H new ATOM 0 HA HIS A 44 2.499 -0.805 -17.570 1.00 44.42 H new ATOM 0 HB2 HIS A 44 -0.147 0.207 -18.123 1.00 33.41 H new ATOM 0 HB3 HIS A 44 0.788 0.114 -19.602 1.00 33.41 H new ATOM 0 HD1 HIS A 44 -0.417 -2.073 -16.727 1.00 63.31 H new ATOM 0 HD2 HIS A 44 1.202 -2.463 -20.571 1.00 24.33 H new ATOM 0 HE1 HIS A 44 -0.599 -4.532 -17.341 1.00 61.35 H new ATOM 652 N GLY A 45 4.000 0.443 -19.120 1.00 42.11 N ATOM 653 CA GLY A 45 5.094 1.211 -19.699 1.00 12.53 C ATOM 654 C GLY A 45 4.793 1.778 -21.072 1.00 61.03 C ATOM 655 O GLY A 45 4.230 1.092 -21.916 1.00 13.13 O ATOM 0 H GLY A 45 4.156 -0.565 -19.115 1.00 42.11 H new ATOM 0 HA2 GLY A 45 5.344 2.031 -19.026 1.00 12.53 H new ATOM 0 HA3 GLY A 45 5.976 0.574 -19.766 1.00 12.53 H new ATOM 659 N GLU A 46 5.243 3.015 -21.282 1.00 70.20 N ATOM 660 CA GLU A 46 5.003 3.805 -22.499 1.00 12.32 C ATOM 661 C GLU A 46 4.746 2.969 -23.762 1.00 41.42 C ATOM 662 O GLU A 46 5.566 2.131 -24.157 1.00 12.04 O ATOM 663 CB GLU A 46 6.210 4.707 -22.748 1.00 10.22 C ATOM 664 CG GLU A 46 6.449 5.752 -21.672 1.00 43.31 C ATOM 665 CD GLU A 46 5.357 6.804 -21.622 1.00 74.34 C ATOM 666 OE1 GLU A 46 4.338 6.576 -20.939 1.00 5.12 O ATOM 667 OE2 GLU A 46 5.527 7.866 -22.262 1.00 62.12 O ATOM 0 H GLU A 46 5.803 3.514 -20.591 1.00 70.20 H new ATOM 0 HA GLU A 46 4.091 4.374 -22.316 1.00 12.32 H new ATOM 0 HB2 GLU A 46 7.100 4.085 -22.836 1.00 10.22 H new ATOM 0 HB3 GLU A 46 6.078 5.213 -23.705 1.00 10.22 H new ATOM 0 HG2 GLU A 46 6.517 5.259 -20.702 1.00 43.31 H new ATOM 0 HG3 GLU A 46 7.408 6.238 -21.851 1.00 43.31 H new ATOM 674 N ALA A 47 3.610 3.242 -24.395 1.00 23.10 N ATOM 675 CA ALA A 47 3.232 2.633 -25.667 1.00 63.51 C ATOM 676 C ALA A 47 2.773 3.716 -26.629 1.00 73.41 C ATOM 677 O ALA A 47 2.858 4.908 -26.315 1.00 62.32 O ATOM 678 CB ALA A 47 2.133 1.594 -25.486 1.00 61.02 C ATOM 0 H ALA A 47 2.918 3.899 -24.036 1.00 23.10 H new ATOM 0 HA ALA A 47 4.105 2.122 -26.074 1.00 63.51 H new ATOM 0 HB1 ALA A 47 1.878 1.162 -26.454 1.00 61.02 H new ATOM 0 HB2 ALA A 47 2.483 0.807 -24.818 1.00 61.02 H new ATOM 0 HB3 ALA A 47 1.251 2.069 -25.056 1.00 61.02 H new ATOM 684 N ASP A 48 2.337 3.303 -27.813 1.00 43.44 N ATOM 685 CA ASP A 48 1.804 4.231 -28.802 1.00 51.31 C ATOM 686 C ASP A 48 0.702 5.103 -28.197 1.00 41.22 C ATOM 687 O ASP A 48 0.002 4.696 -27.246 1.00 41.42 O ATOM 688 CB ASP A 48 1.253 3.474 -30.016 1.00 34.15 C ATOM 689 CG ASP A 48 2.338 2.744 -30.791 1.00 34.52 C ATOM 690 OD1 ASP A 48 2.955 3.361 -31.687 1.00 44.10 O ATOM 691 OD2 ASP A 48 2.577 1.549 -30.511 1.00 61.52 O ATOM 0 H ASP A 48 2.342 2.328 -28.112 1.00 43.44 H new ATOM 0 HA ASP A 48 2.623 4.874 -29.126 1.00 51.31 H new ATOM 0 HB2 ASP A 48 0.504 2.756 -29.682 1.00 34.15 H new ATOM 0 HB3 ASP A 48 0.748 4.176 -30.679 1.00 34.15 H new ATOM 696 N ARG A 49 0.542 6.295 -28.768 1.00 53.53 N ATOM 697 CA ARG A 49 -0.418 7.265 -28.269 1.00 35.31 C ATOM 698 C ARG A 49 -1.804 6.640 -28.186 1.00 63.41 C ATOM 699 O ARG A 49 -2.584 6.993 -27.326 1.00 64.05 O ATOM 700 CB ARG A 49 -0.462 8.513 -29.165 1.00 64.50 C ATOM 701 CG ARG A 49 -1.161 9.701 -28.509 1.00 25.32 C ATOM 702 CD ARG A 49 -1.428 10.838 -29.491 1.00 61.13 C ATOM 703 NE ARG A 49 -2.512 10.519 -30.425 1.00 44.12 N ATOM 704 CZ ARG A 49 -3.403 11.407 -30.876 1.00 64.24 C ATOM 705 NH1 ARG A 49 -3.319 12.685 -30.522 1.00 24.55 N ATOM 706 NH2 ARG A 49 -4.377 11.010 -31.686 1.00 74.33 N ATOM 0 H ARG A 49 1.071 6.609 -29.582 1.00 53.53 H new ATOM 0 HA ARG A 49 -0.100 7.569 -27.272 1.00 35.31 H new ATOM 0 HB2 ARG A 49 0.556 8.799 -29.428 1.00 64.50 H new ATOM 0 HB3 ARG A 49 -0.974 8.267 -30.095 1.00 64.50 H new ATOM 0 HG2 ARG A 49 -2.105 9.369 -28.077 1.00 25.32 H new ATOM 0 HG3 ARG A 49 -0.547 10.071 -27.688 1.00 25.32 H new ATOM 0 HD2 ARG A 49 -1.682 11.742 -28.937 1.00 61.13 H new ATOM 0 HD3 ARG A 49 -0.518 11.053 -30.052 1.00 61.13 H new ATOM 0 HE ARG A 49 -2.591 9.556 -30.752 1.00 44.12 H new ATOM 0 HH11 ARG A 49 -2.571 12.994 -29.902 1.00 24.55 H new ATOM 0 HH12 ARG A 49 -4.003 13.357 -30.870 1.00 24.55 H new ATOM 0 HH21 ARG A 49 -4.443 10.030 -31.962 1.00 74.33 H new ATOM 0 HH22 ARG A 49 -5.059 11.685 -32.032 1.00 74.33 H new ATOM 720 N ALA A 50 -2.089 5.699 -29.085 1.00 72.03 N ATOM 721 CA ALA A 50 -3.369 4.986 -29.086 1.00 51.03 C ATOM 722 C ALA A 50 -3.516 4.120 -27.832 1.00 12.03 C ATOM 723 O ALA A 50 -4.558 4.114 -27.185 1.00 12.24 O ATOM 724 CB ALA A 50 -3.491 4.126 -30.339 1.00 12.12 C ATOM 0 H ALA A 50 -1.449 5.411 -29.825 1.00 72.03 H new ATOM 0 HA ALA A 50 -4.170 5.725 -29.084 1.00 51.03 H new ATOM 0 HB1 ALA A 50 -4.446 3.601 -30.328 1.00 12.12 H new ATOM 0 HB2 ALA A 50 -3.436 4.761 -31.223 1.00 12.12 H new ATOM 0 HB3 ALA A 50 -2.678 3.400 -30.363 1.00 12.12 H new ATOM 730 N ALA A 51 -2.453 3.401 -27.496 1.00 52.32 N ATOM 731 CA ALA A 51 -2.435 2.502 -26.340 1.00 4.44 C ATOM 732 C ALA A 51 -2.624 3.274 -25.023 1.00 42.22 C ATOM 733 O ALA A 51 -3.310 2.798 -24.061 1.00 11.11 O ATOM 734 CB ALA A 51 -1.129 1.737 -26.346 1.00 13.05 C ATOM 0 H ALA A 51 -1.575 3.422 -28.016 1.00 52.32 H new ATOM 0 HA ALA A 51 -3.268 1.803 -26.412 1.00 4.44 H new ATOM 0 HB1 ALA A 51 -1.099 1.062 -25.491 1.00 13.05 H new ATOM 0 HB2 ALA A 51 -1.050 1.160 -27.267 1.00 13.05 H new ATOM 0 HB3 ALA A 51 -0.296 2.438 -26.285 1.00 13.05 H new ATOM 740 N CYS A 52 -1.961 4.442 -24.985 1.00 32.44 N ATOM 741 CA CYS A 52 -2.063 5.396 -23.877 1.00 51.42 C ATOM 742 C CYS A 52 -3.411 6.144 -23.871 1.00 23.32 C ATOM 743 O CYS A 52 -3.967 6.421 -22.810 1.00 3.22 O ATOM 744 CB CYS A 52 -0.901 6.393 -23.950 1.00 61.32 C ATOM 745 SG CYS A 52 0.734 5.618 -23.914 1.00 33.32 S ATOM 0 H CYS A 52 -1.336 4.749 -25.730 1.00 32.44 H new ATOM 0 HA CYS A 52 -2.009 4.832 -22.946 1.00 51.42 H new ATOM 0 HB2 CYS A 52 -0.995 6.979 -24.865 1.00 61.32 H new ATOM 0 HB3 CYS A 52 -0.980 7.090 -23.116 1.00 61.32 H new ATOM 0 HG CYS A 52 1.204 5.540 -25.124 1.00 33.32 H new ATOM 751 N LEU A 53 -3.922 6.490 -25.055 1.00 43.35 N ATOM 752 CA LEU A 53 -5.196 7.213 -25.159 1.00 74.32 C ATOM 753 C LEU A 53 -6.337 6.300 -24.770 1.00 2.01 C ATOM 754 O LEU A 53 -7.239 6.695 -24.035 1.00 41.12 O ATOM 755 CB LEU A 53 -5.438 7.772 -26.573 1.00 44.01 C ATOM 756 CG LEU A 53 -4.653 9.044 -26.938 1.00 62.22 C ATOM 757 CD1 LEU A 53 -5.026 9.515 -28.341 1.00 70.12 C ATOM 758 CD2 LEU A 53 -4.898 10.150 -25.912 1.00 15.11 C ATOM 0 H LEU A 53 -3.479 6.284 -25.950 1.00 43.35 H new ATOM 0 HA LEU A 53 -5.145 8.061 -24.476 1.00 74.32 H new ATOM 0 HB2 LEU A 53 -5.190 6.996 -27.297 1.00 44.01 H new ATOM 0 HB3 LEU A 53 -6.502 7.982 -26.682 1.00 44.01 H new ATOM 0 HG LEU A 53 -3.590 8.805 -26.926 1.00 62.22 H new ATOM 0 HD11 LEU A 53 -4.462 10.416 -28.584 1.00 70.12 H new ATOM 0 HD12 LEU A 53 -4.789 8.733 -29.062 1.00 70.12 H new ATOM 0 HD13 LEU A 53 -6.093 9.733 -28.380 1.00 70.12 H new ATOM 0 HD21 LEU A 53 -4.332 11.038 -26.192 1.00 15.11 H new ATOM 0 HD22 LEU A 53 -5.961 10.391 -25.883 1.00 15.11 H new ATOM 0 HD23 LEU A 53 -4.576 9.811 -24.927 1.00 15.11 H new ATOM 770 N GLU A 54 -6.302 5.077 -25.263 1.00 54.41 N ATOM 771 CA GLU A 54 -7.292 4.103 -24.869 1.00 14.33 C ATOM 772 C GLU A 54 -7.100 3.713 -23.407 1.00 52.22 C ATOM 773 O GLU A 54 -8.063 3.322 -22.770 1.00 22.30 O ATOM 774 CB GLU A 54 -7.301 2.882 -25.787 1.00 0.25 C ATOM 775 CG GLU A 54 -8.245 2.989 -26.983 1.00 41.53 C ATOM 776 CD GLU A 54 -7.869 4.090 -27.956 1.00 73.12 C ATOM 777 OE1 GLU A 54 -7.081 3.819 -28.889 1.00 55.44 O ATOM 778 OE2 GLU A 54 -8.380 5.220 -27.811 1.00 65.32 O ATOM 0 H GLU A 54 -5.606 4.740 -25.929 1.00 54.41 H new ATOM 0 HA GLU A 54 -8.273 4.566 -24.972 1.00 14.33 H new ATOM 0 HB2 GLU A 54 -6.289 2.713 -26.154 1.00 0.25 H new ATOM 0 HB3 GLU A 54 -7.577 2.006 -25.201 1.00 0.25 H new ATOM 0 HG2 GLU A 54 -8.257 2.036 -27.512 1.00 41.53 H new ATOM 0 HG3 GLU A 54 -9.258 3.165 -26.621 1.00 41.53 H new ATOM 785 N TYR A 55 -5.875 3.824 -22.845 1.00 63.34 N ATOM 786 CA TYR A 55 -5.782 3.824 -21.367 1.00 53.30 C ATOM 787 C TYR A 55 -6.845 4.749 -20.737 1.00 12.43 C ATOM 788 O TYR A 55 -7.703 4.281 -19.982 1.00 25.40 O ATOM 789 CB TYR A 55 -4.373 4.250 -20.892 1.00 54.33 C ATOM 790 CG TYR A 55 -4.350 5.102 -19.623 1.00 33.53 C ATOM 791 CD1 TYR A 55 -4.728 4.576 -18.391 1.00 42.04 C ATOM 792 CD2 TYR A 55 -3.951 6.438 -19.665 1.00 54.33 C ATOM 793 CE1 TYR A 55 -4.715 5.356 -17.248 1.00 5.14 C ATOM 794 CE2 TYR A 55 -3.935 7.219 -18.524 1.00 14.43 C ATOM 795 CZ TYR A 55 -4.316 6.673 -17.319 1.00 71.24 C ATOM 796 OH TYR A 55 -4.298 7.449 -16.175 1.00 1.32 O ATOM 0 H TYR A 55 -4.993 3.909 -23.350 1.00 63.34 H new ATOM 0 HA TYR A 55 -5.968 2.802 -21.037 1.00 53.30 H new ATOM 0 HB2 TYR A 55 -3.777 3.353 -20.721 1.00 54.33 H new ATOM 0 HB3 TYR A 55 -3.888 4.806 -21.694 1.00 54.33 H new ATOM 0 HD1 TYR A 55 -5.036 3.543 -18.326 1.00 42.04 H new ATOM 0 HD2 TYR A 55 -3.649 6.871 -20.607 1.00 54.33 H new ATOM 0 HE1 TYR A 55 -5.017 4.933 -16.301 1.00 5.14 H new ATOM 0 HE2 TYR A 55 -3.625 8.252 -18.578 1.00 14.43 H new ATOM 0 HH TYR A 55 -4.119 6.881 -15.397 1.00 1.32 H new ATOM 806 N ILE A 56 -6.795 6.047 -21.040 1.00 72.14 N ATOM 807 CA ILE A 56 -7.721 7.007 -20.420 1.00 54.34 C ATOM 808 C ILE A 56 -9.157 6.786 -20.903 1.00 35.30 C ATOM 809 O ILE A 56 -10.112 6.935 -20.134 1.00 14.25 O ATOM 810 CB ILE A 56 -7.289 8.490 -20.653 1.00 50.34 C ATOM 811 CG1 ILE A 56 -8.446 9.453 -20.321 1.00 13.53 C ATOM 812 CG2 ILE A 56 -6.796 8.716 -22.078 1.00 54.41 C ATOM 813 CD1 ILE A 56 -8.078 10.920 -20.434 1.00 32.34 C ATOM 0 H ILE A 56 -6.135 6.457 -21.701 1.00 72.14 H new ATOM 0 HA ILE A 56 -7.682 6.822 -19.346 1.00 54.34 H new ATOM 0 HB ILE A 56 -6.458 8.698 -19.980 1.00 50.34 H new ATOM 0 HG12 ILE A 56 -9.281 9.246 -20.990 1.00 13.53 H new ATOM 0 HG13 ILE A 56 -8.792 9.253 -19.307 1.00 13.53 H new ATOM 0 HG21 ILE A 56 -6.505 9.759 -22.201 1.00 54.41 H new ATOM 0 HG22 ILE A 56 -5.937 8.074 -22.272 1.00 54.41 H new ATOM 0 HG23 ILE A 56 -7.594 8.477 -22.781 1.00 54.41 H new ATOM 0 HD11 ILE A 56 -8.944 11.533 -20.185 1.00 32.34 H new ATOM 0 HD12 ILE A 56 -7.264 11.145 -19.745 1.00 32.34 H new ATOM 0 HD13 ILE A 56 -7.761 11.138 -21.454 1.00 32.34 H new ATOM 825 N GLU A 57 -9.303 6.414 -22.167 1.00 31.32 N ATOM 826 CA GLU A 57 -10.615 6.163 -22.758 1.00 13.01 C ATOM 827 C GLU A 57 -11.305 4.995 -22.042 1.00 51.21 C ATOM 828 O GLU A 57 -12.495 5.054 -21.725 1.00 71.31 O ATOM 829 CB GLU A 57 -10.448 5.858 -24.251 1.00 52.35 C ATOM 830 CG GLU A 57 -11.752 5.811 -25.041 1.00 14.33 C ATOM 831 CD GLU A 57 -12.378 7.184 -25.214 1.00 72.01 C ATOM 832 OE1 GLU A 57 -11.953 7.924 -26.126 1.00 43.21 O ATOM 833 OE2 GLU A 57 -13.296 7.534 -24.441 1.00 53.13 O ATOM 0 H GLU A 57 -8.523 6.278 -22.810 1.00 31.32 H new ATOM 0 HA GLU A 57 -11.241 7.048 -22.643 1.00 13.01 H new ATOM 0 HB2 GLU A 57 -9.799 6.614 -24.692 1.00 52.35 H new ATOM 0 HB3 GLU A 57 -9.940 4.900 -24.358 1.00 52.35 H new ATOM 0 HG2 GLU A 57 -11.563 5.375 -26.022 1.00 14.33 H new ATOM 0 HG3 GLU A 57 -12.458 5.155 -24.532 1.00 14.33 H new ATOM 840 N GLU A 58 -10.525 3.952 -21.783 1.00 12.22 N ATOM 841 CA GLU A 58 -10.983 2.769 -21.057 1.00 60.15 C ATOM 842 C GLU A 58 -11.294 3.119 -19.601 1.00 33.10 C ATOM 843 O GLU A 58 -12.267 2.632 -19.024 1.00 31.32 O ATOM 844 CB GLU A 58 -9.893 1.689 -21.125 1.00 74.11 C ATOM 845 CG GLU A 58 -9.822 0.950 -22.459 1.00 63.14 C ATOM 846 CD GLU A 58 -11.069 0.133 -22.750 1.00 0.13 C ATOM 847 OE1 GLU A 58 -11.312 -0.853 -22.023 1.00 52.44 O ATOM 848 OE2 GLU A 58 -11.803 0.471 -23.707 1.00 74.42 O ATOM 0 H GLU A 58 -9.548 3.901 -22.073 1.00 12.22 H new ATOM 0 HA GLU A 58 -11.898 2.395 -21.516 1.00 60.15 H new ATOM 0 HB2 GLU A 58 -8.926 2.152 -20.928 1.00 74.11 H new ATOM 0 HB3 GLU A 58 -10.067 0.964 -20.330 1.00 74.11 H new ATOM 0 HG2 GLU A 58 -9.672 1.673 -23.261 1.00 63.14 H new ATOM 0 HG3 GLU A 58 -8.954 0.291 -22.457 1.00 63.14 H new ATOM 855 N HIS A 59 -10.439 3.961 -19.014 1.00 11.51 N ATOM 856 CA HIS A 59 -10.638 4.475 -17.652 1.00 45.14 C ATOM 857 C HIS A 59 -10.419 3.373 -16.605 1.00 52.43 C ATOM 858 O HIS A 59 -10.710 3.565 -15.422 1.00 13.30 O ATOM 859 CB HIS A 59 -12.049 5.095 -17.516 1.00 40.10 C ATOM 860 CG HIS A 59 -12.218 6.011 -16.337 1.00 63.15 C ATOM 861 ND1 HIS A 59 -12.126 7.382 -16.436 1.00 32.20 N ATOM 862 CD2 HIS A 59 -12.490 5.751 -15.035 1.00 71.52 C ATOM 863 CE1 HIS A 59 -12.333 7.921 -15.251 1.00 40.20 C ATOM 864 NE2 HIS A 59 -12.557 6.955 -14.383 1.00 25.42 N ATOM 0 H HIS A 59 -9.592 4.306 -19.466 1.00 11.51 H new ATOM 0 HA HIS A 59 -9.898 5.254 -17.468 1.00 45.14 H new ATOM 0 HB2 HIS A 59 -12.277 5.650 -18.426 1.00 40.10 H new ATOM 0 HB3 HIS A 59 -12.780 4.290 -17.442 1.00 40.10 H new ATOM 0 HD2 HIS A 59 -12.628 4.775 -14.593 1.00 71.52 H new ATOM 0 HE1 HIS A 59 -12.321 8.978 -15.029 1.00 40.20 H new ATOM 0 HE2 HIS A 59 -12.749 7.082 -13.389 1.00 25.42 H new