USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 193 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 32 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 35 ASN : amide:sc= -1.36 K(o=-1.4,f=-3.4!) USER MOD Single : A 22 GLN : amide:sc= -0.0198 X(o=-0.02,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.853 1.626 -2.362 1.00 54.20 N ATOM 45 CA PHE A 5 -19.966 2.181 -1.354 1.00 10.24 C ATOM 46 C PHE A 5 -19.045 1.102 -0.781 1.00 62.03 C ATOM 47 O PHE A 5 -18.006 1.413 -0.199 1.00 72.35 O ATOM 48 CB PHE A 5 -20.850 2.729 -0.232 1.00 12.03 C ATOM 49 CG PHE A 5 -21.621 3.996 -0.611 1.00 44.43 C ATOM 50 CD1 PHE A 5 -22.380 4.634 0.321 1.00 0.14 C ATOM 51 CD2 PHE A 5 -21.548 4.483 -1.879 1.00 43.45 C ATOM 52 CE1 PHE A 5 -23.095 5.809 -0.030 1.00 53.35 C ATOM 53 CE2 PHE A 5 -22.264 5.658 -2.230 1.00 71.44 C ATOM 54 CZ PHE A 5 -23.023 6.296 -1.297 1.00 15.23 C ATOM 0 HA PHE A 5 -19.341 2.958 -1.795 1.00 10.24 H new ATOM 0 HB2 PHE A 5 -21.561 1.958 0.066 1.00 12.03 H new ATOM 0 HB3 PHE A 5 -20.227 2.941 0.637 1.00 12.03 H new ATOM 0 HD1 PHE A 5 -22.438 4.247 1.327 1.00 0.14 H new ATOM 0 HD2 PHE A 5 -20.946 3.976 -2.618 1.00 43.45 H new ATOM 0 HE1 PHE A 5 -23.696 6.316 0.710 1.00 53.35 H new ATOM 0 HE2 PHE A 5 -22.207 6.045 -3.237 1.00 71.44 H new ATOM 0 HZ PHE A 5 -23.568 7.189 -1.564 1.00 15.23 H new ATOM 64 N GLY A 6 -19.459 -0.143 -0.965 1.00 4.45 N ATOM 65 CA GLY A 6 -18.684 -1.269 -0.472 1.00 10.24 C ATOM 66 C GLY A 6 -17.348 -1.381 -1.211 1.00 72.15 C ATOM 67 O GLY A 6 -16.300 -1.533 -0.587 1.00 44.32 O ATOM 0 H GLY A 6 -20.321 -0.397 -1.448 1.00 4.45 H new ATOM 0 HA2 GLY A 6 -18.504 -1.151 0.597 1.00 10.24 H new ATOM 0 HA3 GLY A 6 -19.253 -2.190 -0.600 1.00 10.24 H new ATOM 71 N LEU A 7 -17.431 -1.301 -2.531 1.00 11.12 N ATOM 72 CA LEU A 7 -16.242 -1.391 -3.362 1.00 32.00 C ATOM 73 C LEU A 7 -15.354 -0.171 -3.108 1.00 34.31 C ATOM 74 O LEU A 7 -14.131 -0.257 -3.210 1.00 72.33 O ATOM 75 CB LEU A 7 -16.628 -1.576 -4.831 1.00 32.42 C ATOM 76 CG LEU A 7 -15.519 -2.080 -5.757 1.00 13.41 C ATOM 77 CD1 LEU A 7 -15.943 -3.365 -6.471 1.00 71.31 C ATOM 78 CD2 LEU A 7 -15.090 -0.991 -6.743 1.00 51.34 C ATOM 0 H LEU A 7 -18.303 -1.175 -3.045 1.00 11.12 H new ATOM 0 HA LEU A 7 -15.657 -2.272 -3.097 1.00 32.00 H new ATOM 0 HB2 LEU A 7 -17.462 -2.276 -4.882 1.00 32.42 H new ATOM 0 HB3 LEU A 7 -16.989 -0.622 -5.214 1.00 32.42 H new ATOM 0 HG LEU A 7 -14.649 -2.322 -5.147 1.00 13.41 H new ATOM 0 HD11 LEU A 7 -15.137 -3.702 -7.123 1.00 71.31 H new ATOM 0 HD12 LEU A 7 -16.159 -4.137 -5.733 1.00 71.31 H new ATOM 0 HD13 LEU A 7 -16.835 -3.173 -7.067 1.00 71.31 H new ATOM 0 HD21 LEU A 7 -14.301 -1.376 -7.389 1.00 51.34 H new ATOM 0 HD22 LEU A 7 -15.944 -0.694 -7.351 1.00 51.34 H new ATOM 0 HD23 LEU A 7 -14.719 -0.127 -6.192 1.00 51.34 H new ATOM 90 N LEU A 8 -16.004 0.937 -2.782 1.00 53.51 N ATOM 91 CA LEU A 8 -15.289 2.172 -2.514 1.00 65.53 C ATOM 92 C LEU A 8 -14.277 1.937 -1.389 1.00 54.05 C ATOM 93 O LEU A 8 -13.143 2.407 -1.462 1.00 21.11 O ATOM 94 CB LEU A 8 -16.272 3.310 -2.228 1.00 11.30 C ATOM 95 CG LEU A 8 -15.684 4.722 -2.234 1.00 70.31 C ATOM 96 CD1 LEU A 8 -15.136 5.082 -3.616 1.00 21.45 C ATOM 97 CD2 LEU A 8 -16.709 5.745 -1.740 1.00 51.34 C ATOM 0 H LEU A 8 -17.018 1.004 -2.698 1.00 53.51 H new ATOM 0 HA LEU A 8 -14.724 2.483 -3.393 1.00 65.53 H new ATOM 0 HB2 LEU A 8 -17.071 3.268 -2.968 1.00 11.30 H new ATOM 0 HB3 LEU A 8 -16.729 3.132 -1.255 1.00 11.30 H new ATOM 0 HG LEU A 8 -14.845 4.745 -1.539 1.00 70.31 H new ATOM 0 HD11 LEU A 8 -14.724 6.091 -3.593 1.00 21.45 H new ATOM 0 HD12 LEU A 8 -14.352 4.376 -3.892 1.00 21.45 H new ATOM 0 HD13 LEU A 8 -15.941 5.036 -4.350 1.00 21.45 H new ATOM 0 HD21 LEU A 8 -16.265 6.741 -1.754 1.00 51.34 H new ATOM 0 HD22 LEU A 8 -17.583 5.728 -2.391 1.00 51.34 H new ATOM 0 HD23 LEU A 8 -17.010 5.496 -0.722 1.00 51.34 H new ATOM 109 N GLY A 9 -14.726 1.211 -0.377 1.00 41.41 N ATOM 110 CA GLY A 9 -13.875 0.907 0.761 1.00 0.54 C ATOM 111 C GLY A 9 -12.754 -0.057 0.366 1.00 34.24 C ATOM 112 O GLY A 9 -11.648 0.020 0.899 1.00 71.10 O ATOM 0 H GLY A 9 -15.668 0.824 -0.321 1.00 41.41 H new ATOM 0 HA2 GLY A 9 -13.445 1.828 1.155 1.00 0.54 H new ATOM 0 HA3 GLY A 9 -14.473 0.468 1.559 1.00 0.54 H new ATOM 116 N PHE A 10 -13.077 -0.940 -0.566 1.00 14.01 N ATOM 117 CA PHE A 10 -12.112 -1.917 -1.040 1.00 25.43 C ATOM 118 C PHE A 10 -11.022 -1.247 -1.881 1.00 53.51 C ATOM 119 O PHE A 10 -9.878 -1.697 -1.892 1.00 30.13 O ATOM 120 CB PHE A 10 -12.875 -2.914 -1.914 1.00 12.33 C ATOM 121 CG PHE A 10 -12.052 -3.485 -3.071 1.00 44.21 C ATOM 122 CD1 PHE A 10 -11.248 -4.563 -2.865 1.00 54.41 C ATOM 123 CD2 PHE A 10 -12.123 -2.915 -4.303 1.00 60.10 C ATOM 124 CE1 PHE A 10 -10.484 -5.094 -3.938 1.00 35.41 C ATOM 125 CE2 PHE A 10 -11.360 -3.445 -5.376 1.00 11.12 C ATOM 126 CZ PHE A 10 -10.556 -4.523 -5.171 1.00 2.32 C ATOM 0 H PHE A 10 -13.995 -1.000 -1.007 1.00 14.01 H new ATOM 0 HA PHE A 10 -11.631 -2.406 -0.193 1.00 25.43 H new ATOM 0 HB2 PHE A 10 -13.224 -3.736 -1.289 1.00 12.33 H new ATOM 0 HB3 PHE A 10 -13.760 -2.423 -2.319 1.00 12.33 H new ATOM 0 HD1 PHE A 10 -11.191 -5.015 -1.886 1.00 54.41 H new ATOM 0 HD2 PHE A 10 -12.760 -2.058 -4.465 1.00 60.10 H new ATOM 0 HE1 PHE A 10 -9.846 -5.950 -3.775 1.00 35.41 H new ATOM 0 HE2 PHE A 10 -11.418 -2.993 -6.355 1.00 11.12 H new ATOM 0 HZ PHE A 10 -9.975 -4.926 -5.987 1.00 2.32 H new ATOM 136 N LEU A 11 -11.419 -0.185 -2.567 1.00 23.35 N ATOM 137 CA LEU A 11 -10.490 0.550 -3.410 1.00 40.04 C ATOM 138 C LEU A 11 -9.509 1.323 -2.527 1.00 62.11 C ATOM 139 O LEU A 11 -8.315 1.376 -2.819 1.00 44.21 O ATOM 140 CB LEU A 11 -11.252 1.433 -4.401 1.00 40.32 C ATOM 141 CG LEU A 11 -10.396 2.184 -5.423 1.00 51.32 C ATOM 142 CD1 LEU A 11 -10.313 1.411 -6.741 1.00 22.04 C ATOM 143 CD2 LEU A 11 -10.912 3.610 -5.627 1.00 0.33 C ATOM 0 H LEU A 11 -12.370 0.184 -2.557 1.00 23.35 H new ATOM 0 HA LEU A 11 -9.900 -0.137 -4.017 1.00 40.04 H new ATOM 0 HB2 LEU A 11 -11.964 0.809 -4.941 1.00 40.32 H new ATOM 0 HB3 LEU A 11 -11.832 2.162 -3.836 1.00 40.32 H new ATOM 0 HG LEU A 11 -9.382 2.261 -5.030 1.00 51.32 H new ATOM 0 HD11 LEU A 11 -9.699 1.966 -7.450 1.00 22.04 H new ATOM 0 HD12 LEU A 11 -9.866 0.433 -6.562 1.00 22.04 H new ATOM 0 HD13 LEU A 11 -11.315 1.282 -7.151 1.00 22.04 H new ATOM 0 HD21 LEU A 11 -10.286 4.122 -6.358 1.00 0.33 H new ATOM 0 HD22 LEU A 11 -11.940 3.577 -5.989 1.00 0.33 H new ATOM 0 HD23 LEU A 11 -10.878 4.148 -4.680 1.00 0.33 H new ATOM 155 N ALA A 12 -10.049 1.903 -1.464 1.00 22.35 N ATOM 156 CA ALA A 12 -9.234 2.670 -0.537 1.00 60.23 C ATOM 157 C ALA A 12 -8.429 1.712 0.342 1.00 50.10 C ATOM 158 O ALA A 12 -7.389 2.085 0.883 1.00 14.21 O ATOM 159 CB ALA A 12 -10.133 3.598 0.284 1.00 14.45 C ATOM 0 H ALA A 12 -11.039 1.857 -1.225 1.00 22.35 H new ATOM 0 HA ALA A 12 -8.524 3.296 -1.077 1.00 60.23 H new ATOM 0 HB1 ALA A 12 -9.523 4.174 0.980 1.00 14.45 H new ATOM 0 HB2 ALA A 12 -10.661 4.278 -0.384 1.00 14.45 H new ATOM 0 HB3 ALA A 12 -10.856 3.004 0.842 1.00 14.45 H new ATOM 165 N ALA A 13 -8.941 0.494 0.458 1.00 20.04 N ATOM 166 CA ALA A 13 -8.281 -0.520 1.262 1.00 52.11 C ATOM 167 C ALA A 13 -6.873 -0.764 0.715 1.00 61.43 C ATOM 168 O ALA A 13 -5.991 -1.219 1.441 1.00 60.43 O ATOM 169 CB ALA A 13 -9.130 -1.794 1.274 1.00 73.24 C ATOM 0 H ALA A 13 -9.804 0.188 0.009 1.00 20.04 H new ATOM 0 HA ALA A 13 -8.180 -0.185 2.294 1.00 52.11 H new ATOM 0 HB1 ALA A 13 -8.635 -2.555 1.877 1.00 73.24 H new ATOM 0 HB2 ALA A 13 -10.110 -1.574 1.699 1.00 73.24 H new ATOM 0 HB3 ALA A 13 -9.251 -2.161 0.255 1.00 73.24 H new ATOM 289 N GLU A 21 9.503 2.758 -3.260 1.00 11.43 N ATOM 290 CA GLU A 21 9.673 4.034 -3.933 1.00 22.44 C ATOM 291 C GLU A 21 9.641 3.844 -5.451 1.00 5.33 C ATOM 292 O GLU A 21 9.086 4.670 -6.172 1.00 33.21 O ATOM 293 CB GLU A 21 10.971 4.717 -3.493 1.00 13.54 C ATOM 294 CG GLU A 21 10.930 5.066 -2.004 1.00 12.51 C ATOM 295 CD GLU A 21 11.768 6.312 -1.710 1.00 10.52 C ATOM 296 OE1 GLU A 21 11.884 7.198 -2.569 1.00 54.30 O ATOM 297 OE2 GLU A 21 12.309 6.340 -0.540 1.00 62.34 O ATOM 0 HA GLU A 21 8.844 4.684 -3.651 1.00 22.44 H new ATOM 0 HB2 GLU A 21 11.818 4.060 -3.693 1.00 13.54 H new ATOM 0 HB3 GLU A 21 11.126 5.623 -4.078 1.00 13.54 H new ATOM 0 HG2 GLU A 21 9.899 5.236 -1.695 1.00 12.51 H new ATOM 0 HG3 GLU A 21 11.304 4.226 -1.419 1.00 12.51 H new ATOM 305 N GLN A 22 10.245 2.749 -5.890 1.00 43.33 N ATOM 306 CA GLN A 22 10.292 2.439 -7.309 1.00 53.13 C ATOM 307 C GLN A 22 8.888 2.504 -7.913 1.00 40.32 C ATOM 308 O GLN A 22 8.688 3.107 -8.966 1.00 11.14 O ATOM 309 CB GLN A 22 10.929 1.069 -7.550 1.00 10.43 C ATOM 310 CG GLN A 22 10.929 0.719 -9.039 1.00 54.40 C ATOM 311 CD GLN A 22 11.766 -0.534 -9.308 1.00 41.24 C ATOM 312 OE1 GLN A 22 11.559 -1.587 -8.727 1.00 5.01 O ATOM 313 NE2 GLN A 22 12.719 -0.363 -10.219 1.00 33.32 N ATOM 0 H GLN A 22 10.706 2.066 -5.288 1.00 43.33 H new ATOM 0 HA GLN A 22 10.914 3.185 -7.803 1.00 53.13 H new ATOM 0 HB2 GLN A 22 11.952 1.068 -7.172 1.00 10.43 H new ATOM 0 HB3 GLN A 22 10.383 0.307 -6.994 1.00 10.43 H new ATOM 0 HG2 GLN A 22 9.906 0.557 -9.378 1.00 54.40 H new ATOM 0 HG3 GLN A 22 11.326 1.556 -9.613 1.00 54.40 H new ATOM 0 HE21 GLN A 22 12.839 0.545 -10.668 1.00 33.32 H new ATOM 0 HE22 GLN A 22 13.331 -1.140 -10.469 1.00 33.32 H new ATOM 322 N GLU A 23 7.950 1.874 -7.220 1.00 53.52 N ATOM 323 CA GLU A 23 6.570 1.851 -7.676 1.00 22.10 C ATOM 324 C GLU A 23 6.002 3.272 -7.715 1.00 45.11 C ATOM 325 O GLU A 23 5.153 3.582 -8.549 1.00 23.15 O ATOM 326 CB GLU A 23 5.716 0.942 -6.791 1.00 74.32 C ATOM 327 CG GLU A 23 5.558 -0.444 -7.419 1.00 10.53 C ATOM 328 CD GLU A 23 4.486 -0.433 -8.511 1.00 4.44 C ATOM 329 OE1 GLU A 23 4.556 -1.232 -9.457 1.00 72.32 O ATOM 330 OE2 GLU A 23 3.555 0.446 -8.352 1.00 44.34 O ATOM 0 H GLU A 23 8.119 1.376 -6.346 1.00 53.52 H new ATOM 0 HA GLU A 23 6.547 1.443 -8.687 1.00 22.10 H new ATOM 0 HB2 GLU A 23 6.177 0.849 -5.808 1.00 74.32 H new ATOM 0 HB3 GLU A 23 4.734 1.392 -6.642 1.00 74.32 H new ATOM 0 HG2 GLU A 23 6.510 -0.766 -7.842 1.00 10.53 H new ATOM 0 HG3 GLU A 23 5.290 -1.168 -6.649 1.00 10.53 H new ATOM 338 N LEU A 24 6.492 4.095 -6.800 1.00 24.44 N ATOM 339 CA LEU A 24 6.043 5.475 -6.719 1.00 21.11 C ATOM 340 C LEU A 24 6.627 6.267 -7.891 1.00 41.41 C ATOM 341 O LEU A 24 5.994 7.193 -8.396 1.00 73.14 O ATOM 342 CB LEU A 24 6.379 6.069 -5.349 1.00 12.50 C ATOM 343 CG LEU A 24 5.429 5.701 -4.208 1.00 45.14 C ATOM 344 CD1 LEU A 24 4.767 4.345 -4.460 1.00 51.12 C ATOM 345 CD2 LEU A 24 6.148 5.745 -2.859 1.00 24.23 C ATOM 0 H LEU A 24 7.195 3.833 -6.109 1.00 24.44 H new ATOM 0 HA LEU A 24 4.958 5.527 -6.807 1.00 21.11 H new ATOM 0 HB2 LEU A 24 7.385 5.752 -5.074 1.00 12.50 H new ATOM 0 HB3 LEU A 24 6.401 7.155 -5.441 1.00 12.50 H new ATOM 0 HG LEU A 24 4.634 6.446 -4.174 1.00 45.14 H new ATOM 0 HD11 LEU A 24 4.097 4.108 -3.634 1.00 51.12 H new ATOM 0 HD12 LEU A 24 4.198 4.385 -5.389 1.00 51.12 H new ATOM 0 HD13 LEU A 24 5.534 3.574 -4.538 1.00 51.12 H new ATOM 0 HD21 LEU A 24 5.449 5.479 -2.066 1.00 24.23 H new ATOM 0 HD22 LEU A 24 6.977 5.037 -2.865 1.00 24.23 H new ATOM 0 HD23 LEU A 24 6.531 6.750 -2.683 1.00 24.23 H new ATOM 357 N LEU A 25 7.827 5.873 -8.291 1.00 61.41 N ATOM 358 CA LEU A 25 8.503 6.534 -9.394 1.00 44.31 C ATOM 359 C LEU A 25 7.732 6.272 -10.689 1.00 73.40 C ATOM 360 O LEU A 25 7.736 7.102 -11.597 1.00 21.11 O ATOM 361 CB LEU A 25 9.971 6.108 -9.455 1.00 31.14 C ATOM 362 CG LEU A 25 10.965 7.017 -8.730 1.00 62.44 C ATOM 363 CD1 LEU A 25 10.885 6.818 -7.214 1.00 55.34 C ATOM 364 CD2 LEU A 25 12.385 6.812 -9.260 1.00 33.22 C ATOM 0 H LEU A 25 8.349 5.104 -7.871 1.00 61.41 H new ATOM 0 HA LEU A 25 8.515 7.613 -9.242 1.00 44.31 H new ATOM 0 HB2 LEU A 25 10.055 5.105 -9.037 1.00 31.14 H new ATOM 0 HB3 LEU A 25 10.266 6.043 -10.502 1.00 31.14 H new ATOM 0 HG LEU A 25 10.692 8.052 -8.935 1.00 62.44 H new ATOM 0 HD11 LEU A 25 11.602 7.476 -6.722 1.00 55.34 H new ATOM 0 HD12 LEU A 25 9.879 7.055 -6.869 1.00 55.34 H new ATOM 0 HD13 LEU A 25 11.118 5.781 -6.970 1.00 55.34 H new ATOM 0 HD21 LEU A 25 13.071 7.471 -8.727 1.00 33.22 H new ATOM 0 HD22 LEU A 25 12.685 5.775 -9.106 1.00 33.22 H new ATOM 0 HD23 LEU A 25 12.413 7.044 -10.325 1.00 33.22 H new ATOM 376 N GLU A 26 7.088 5.115 -10.733 1.00 32.13 N ATOM 377 CA GLU A 26 6.314 4.733 -11.901 1.00 35.41 C ATOM 378 C GLU A 26 5.019 5.545 -11.969 1.00 21.31 C ATOM 379 O GLU A 26 4.590 5.947 -13.050 1.00 65.21 O ATOM 380 CB GLU A 26 6.020 3.231 -11.899 1.00 24.31 C ATOM 381 CG GLU A 26 6.708 2.536 -13.075 1.00 43.11 C ATOM 382 CD GLU A 26 5.752 2.390 -14.261 1.00 42.40 C ATOM 383 OE1 GLU A 26 4.852 3.224 -14.438 1.00 32.02 O ATOM 384 OE2 GLU A 26 5.969 1.364 -15.013 1.00 23.23 O ATOM 0 H GLU A 26 7.087 4.429 -9.978 1.00 32.13 H new ATOM 0 HA GLU A 26 6.905 4.952 -12.790 1.00 35.41 H new ATOM 0 HB2 GLU A 26 6.361 2.791 -10.962 1.00 24.31 H new ATOM 0 HB3 GLU A 26 4.944 3.067 -11.954 1.00 24.31 H new ATOM 0 HG2 GLU A 26 7.585 3.109 -13.378 1.00 43.11 H new ATOM 0 HG3 GLU A 26 7.061 1.553 -12.765 1.00 43.11 H new ATOM 392 N LEU A 27 4.432 5.762 -10.801 1.00 3.34 N ATOM 393 CA LEU A 27 3.195 6.519 -10.713 1.00 14.22 C ATOM 394 C LEU A 27 3.456 7.965 -11.139 1.00 1.23 C ATOM 395 O LEU A 27 2.577 8.620 -11.696 1.00 55.05 O ATOM 396 CB LEU A 27 2.586 6.390 -9.316 1.00 53.21 C ATOM 397 CG LEU A 27 1.095 6.049 -9.264 1.00 14.32 C ATOM 398 CD1 LEU A 27 0.255 7.168 -9.883 1.00 70.45 C ATOM 399 CD2 LEU A 27 0.818 4.695 -9.920 1.00 13.33 C ATOM 0 H LEU A 27 4.791 5.426 -9.907 1.00 3.34 H new ATOM 0 HA LEU A 27 2.451 6.114 -11.398 1.00 14.22 H new ATOM 0 HB2 LEU A 27 3.134 5.621 -8.772 1.00 53.21 H new ATOM 0 HB3 LEU A 27 2.743 7.329 -8.785 1.00 53.21 H new ATOM 0 HG LEU A 27 0.800 5.966 -8.218 1.00 14.32 H new ATOM 0 HD11 LEU A 27 -0.801 6.901 -9.833 1.00 70.45 H new ATOM 0 HD12 LEU A 27 0.421 8.094 -9.333 1.00 70.45 H new ATOM 0 HD13 LEU A 27 0.545 7.307 -10.924 1.00 70.45 H new ATOM 0 HD21 LEU A 27 -0.249 4.478 -9.869 1.00 13.33 H new ATOM 0 HD22 LEU A 27 1.133 4.725 -10.963 1.00 13.33 H new ATOM 0 HD23 LEU A 27 1.372 3.917 -9.396 1.00 13.33 H new ATOM 411 N ASP A 28 4.669 8.421 -10.862 1.00 61.00 N ATOM 412 CA ASP A 28 5.056 9.778 -11.208 1.00 10.43 C ATOM 413 C ASP A 28 5.017 9.941 -12.730 1.00 5.31 C ATOM 414 O ASP A 28 4.507 10.938 -13.237 1.00 11.34 O ATOM 415 CB ASP A 28 6.479 10.082 -10.737 1.00 51.41 C ATOM 416 CG ASP A 28 7.271 11.031 -11.638 1.00 74.15 C ATOM 417 OD1 ASP A 28 8.373 10.702 -12.102 1.00 13.20 O ATOM 418 OD2 ASP A 28 6.703 12.168 -11.863 1.00 13.35 O ATOM 0 H ASP A 28 5.397 7.874 -10.402 1.00 61.00 H new ATOM 0 HA ASP A 28 4.361 10.462 -10.721 1.00 10.43 H new ATOM 0 HB2 ASP A 28 6.430 10.512 -9.737 1.00 51.41 H new ATOM 0 HB3 ASP A 28 7.026 9.143 -10.654 1.00 51.41 H new ATOM 424 N LYS A 29 5.563 8.946 -13.414 1.00 64.54 N ATOM 425 CA LYS A 29 5.597 8.967 -14.867 1.00 43.13 C ATOM 426 C LYS A 29 4.183 8.754 -15.408 1.00 51.12 C ATOM 427 O LYS A 29 3.844 9.249 -16.482 1.00 22.13 O ATOM 428 CB LYS A 29 6.617 7.955 -15.393 1.00 72.32 C ATOM 429 CG LYS A 29 8.022 8.276 -14.882 1.00 23.33 C ATOM 430 CD LYS A 29 9.004 8.440 -16.044 1.00 45.24 C ATOM 431 CE LYS A 29 8.948 7.233 -16.983 1.00 31.34 C ATOM 432 NZ LYS A 29 10.303 6.675 -17.190 1.00 42.12 N ATOM 0 H LYS A 29 5.985 8.120 -12.989 1.00 64.54 H new ATOM 0 HA LYS A 29 5.933 9.939 -15.227 1.00 43.13 H new ATOM 0 HB2 LYS A 29 6.333 6.951 -15.079 1.00 72.32 H new ATOM 0 HB3 LYS A 29 6.612 7.962 -16.483 1.00 72.32 H new ATOM 0 HG2 LYS A 29 7.997 9.191 -14.290 1.00 23.33 H new ATOM 0 HG3 LYS A 29 8.364 7.479 -14.222 1.00 23.33 H new ATOM 0 HD2 LYS A 29 8.768 9.348 -16.599 1.00 45.24 H new ATOM 0 HD3 LYS A 29 10.016 8.557 -15.656 1.00 45.24 H new ATOM 0 HE2 LYS A 29 8.294 6.469 -16.564 1.00 31.34 H new ATOM 0 HE3 LYS A 29 8.520 7.529 -17.941 1.00 31.34 H new ATOM 0 HZ1 LYS A 29 10.247 5.857 -17.829 1.00 42.12 H new ATOM 0 HZ2 LYS A 29 10.917 7.402 -17.610 1.00 42.12 H new ATOM 0 HZ3 LYS A 29 10.698 6.374 -16.276 1.00 42.12 H new ATOM 445 N TRP A 30 3.394 8.016 -14.641 1.00 32.21 N ATOM 446 CA TRP A 30 2.023 7.732 -15.031 1.00 5.35 C ATOM 447 C TRP A 30 1.253 9.053 -15.049 1.00 3.20 C ATOM 448 O TRP A 30 0.799 9.496 -16.103 1.00 22.32 O ATOM 449 CB TRP A 30 1.396 6.687 -14.106 1.00 3.31 C ATOM 450 CG TRP A 30 -0.060 6.355 -14.438 1.00 32.31 C ATOM 451 CD1 TRP A 30 -0.523 5.393 -15.249 1.00 35.34 C ATOM 452 CD2 TRP A 30 -1.232 7.028 -13.932 1.00 32.24 C ATOM 453 NE1 TRP A 30 -1.902 5.398 -15.302 1.00 53.50 N ATOM 454 CE2 TRP A 30 -2.347 6.423 -14.476 1.00 3.44 C ATOM 455 CE3 TRP A 30 -1.346 8.111 -13.044 1.00 71.44 C ATOM 456 CZ2 TRP A 30 -3.656 6.832 -14.193 1.00 4.23 C ATOM 457 CZ3 TRP A 30 -2.662 8.508 -12.771 1.00 22.25 C ATOM 458 CH2 TRP A 30 -3.794 7.910 -13.311 1.00 42.25 C ATOM 0 H TRP A 30 3.678 7.606 -13.751 1.00 32.21 H new ATOM 0 HA TRP A 30 1.988 7.296 -16.029 1.00 5.35 H new ATOM 0 HB2 TRP A 30 1.987 5.772 -14.155 1.00 3.31 H new ATOM 0 HB3 TRP A 30 1.451 7.047 -13.079 1.00 3.31 H new ATOM 0 HD1 TRP A 30 0.104 4.702 -15.792 1.00 35.34 H new ATOM 0 HE1 TRP A 30 -2.487 4.765 -15.847 1.00 53.50 H new ATOM 0 HE3 TRP A 30 -0.487 8.599 -12.607 1.00 71.44 H new ATOM 0 HZ2 TRP A 30 -4.513 6.342 -14.632 1.00 4.23 H new ATOM 0 HZ3 TRP A 30 -2.806 9.337 -12.094 1.00 22.25 H new ATOM 0 HH2 TRP A 30 -4.776 8.276 -13.051 1.00 42.25 H new ATOM 469 N ALA A 31 1.128 9.645 -13.870 1.00 13.14 N ATOM 470 CA ALA A 31 0.420 10.907 -13.738 1.00 44.53 C ATOM 471 C ALA A 31 1.019 11.927 -14.708 1.00 42.22 C ATOM 472 O ALA A 31 0.329 12.841 -15.157 1.00 62.11 O ATOM 473 CB ALA A 31 0.484 11.377 -12.284 1.00 62.51 C ATOM 0 H ALA A 31 1.505 9.274 -12.998 1.00 13.14 H new ATOM 0 HA ALA A 31 -0.632 10.786 -13.996 1.00 44.53 H new ATOM 0 HB1 ALA A 31 -0.047 12.324 -12.184 1.00 62.51 H new ATOM 0 HB2 ALA A 31 0.019 10.631 -11.640 1.00 62.51 H new ATOM 0 HB3 ALA A 31 1.525 11.512 -11.991 1.00 62.51 H new ATOM 479 N SER A 32 2.296 11.736 -15.003 1.00 60.42 N ATOM 480 CA SER A 32 2.996 12.628 -15.912 1.00 60.43 C ATOM 481 C SER A 32 2.211 12.765 -17.219 1.00 45.32 C ATOM 482 O SER A 32 2.237 13.817 -17.855 1.00 40.12 O ATOM 483 CB SER A 32 4.413 12.127 -16.193 1.00 31.35 C ATOM 484 OG SER A 32 5.292 13.188 -16.560 1.00 23.20 O ATOM 0 H SER A 32 2.865 10.976 -14.629 1.00 60.42 H new ATOM 0 HA SER A 32 3.074 13.607 -15.439 1.00 60.43 H new ATOM 0 HB2 SER A 32 4.802 11.624 -15.308 1.00 31.35 H new ATOM 0 HB3 SER A 32 4.384 11.387 -16.993 1.00 31.35 H new ATOM 0 HG SER A 32 6.187 12.827 -16.730 1.00 23.20 H new ATOM 490 N LEU A 33 1.533 11.685 -17.579 1.00 31.43 N ATOM 491 CA LEU A 33 0.743 11.671 -18.798 1.00 10.40 C ATOM 492 C LEU A 33 -0.208 12.869 -18.799 1.00 62.10 C ATOM 493 O LEU A 33 -0.385 13.525 -19.825 1.00 22.41 O ATOM 494 CB LEU A 33 0.035 10.324 -18.962 1.00 30.42 C ATOM 495 CG LEU A 33 -1.077 10.025 -17.955 1.00 50.44 C ATOM 496 CD1 LEU A 33 -2.432 10.510 -18.474 1.00 74.11 C ATOM 497 CD2 LEU A 33 -1.102 8.538 -17.592 1.00 62.42 C ATOM 0 H LEU A 33 1.515 10.814 -17.048 1.00 31.43 H new ATOM 0 HA LEU A 33 1.388 11.775 -19.671 1.00 10.40 H new ATOM 0 HB2 LEU A 33 -0.388 10.278 -19.965 1.00 30.42 H new ATOM 0 HB3 LEU A 33 0.782 9.533 -18.895 1.00 30.42 H new ATOM 0 HG LEU A 33 -0.866 10.578 -17.039 1.00 50.44 H new ATOM 0 HD11 LEU A 33 -3.205 10.285 -17.739 1.00 74.11 H new ATOM 0 HD12 LEU A 33 -2.393 11.586 -18.642 1.00 74.11 H new ATOM 0 HD13 LEU A 33 -2.665 10.005 -19.411 1.00 74.11 H new ATOM 0 HD21 LEU A 33 -1.901 8.352 -16.875 1.00 62.42 H new ATOM 0 HD22 LEU A 33 -1.276 7.947 -18.491 1.00 62.42 H new ATOM 0 HD23 LEU A 33 -0.146 8.255 -17.151 1.00 62.42 H new ATOM 509 N TRP A 34 -0.795 13.119 -17.637 1.00 34.34 N ATOM 510 CA TRP A 34 -1.723 14.227 -17.492 1.00 60.31 C ATOM 511 C TRP A 34 -0.961 15.523 -17.777 1.00 14.14 C ATOM 512 O TRP A 34 -1.391 16.333 -18.596 1.00 74.41 O ATOM 513 CB TRP A 34 -2.381 14.213 -16.110 1.00 10.21 C ATOM 514 CG TRP A 34 -3.406 13.093 -15.920 1.00 13.44 C ATOM 515 CD1 TRP A 34 -3.174 11.796 -15.678 1.00 13.51 C ATOM 516 CD2 TRP A 34 -4.842 13.224 -15.968 1.00 75.33 C ATOM 517 NE1 TRP A 34 -4.351 11.084 -15.567 1.00 62.43 N ATOM 518 CE2 TRP A 34 -5.398 11.980 -15.747 1.00 14.14 C ATOM 519 CE3 TRP A 34 -5.645 14.357 -16.189 1.00 51.12 C ATOM 520 CZ2 TRP A 34 -6.779 11.750 -15.728 1.00 25.25 C ATOM 521 CZ3 TRP A 34 -7.023 14.110 -16.166 1.00 63.55 C ATOM 522 CH2 TRP A 34 -7.598 12.864 -15.946 1.00 75.22 C ATOM 0 H TRP A 34 -0.646 12.573 -16.788 1.00 34.34 H new ATOM 0 HA TRP A 34 -2.542 14.140 -18.206 1.00 60.31 H new ATOM 0 HB2 TRP A 34 -1.605 14.114 -15.351 1.00 10.21 H new ATOM 0 HB3 TRP A 34 -2.871 15.172 -15.942 1.00 10.21 H new ATOM 0 HD1 TRP A 34 -2.190 11.362 -15.582 1.00 13.51 H new ATOM 0 HE1 TRP A 34 -4.437 10.084 -15.386 1.00 62.43 H new ATOM 0 HE3 TRP A 34 -5.232 15.340 -16.363 1.00 51.12 H new ATOM 0 HZ2 TRP A 34 -7.190 10.766 -15.555 1.00 25.25 H new ATOM 0 HZ3 TRP A 34 -7.686 14.947 -16.331 1.00 63.55 H new ATOM 0 HH2 TRP A 34 -8.673 12.756 -15.943 1.00 75.22 H new ATOM 533 N ASN A 35 0.158 15.679 -17.085 1.00 52.41 N ATOM 534 CA ASN A 35 0.984 16.862 -17.254 1.00 33.34 C ATOM 535 C ASN A 35 2.156 16.532 -18.181 1.00 22.44 C ATOM 536 O ASN A 35 2.720 17.423 -18.816 1.00 61.24 O ATOM 537 CB ASN A 35 1.557 17.331 -15.915 1.00 51.52 C ATOM 538 CG ASN A 35 2.248 16.179 -15.182 1.00 25.11 C ATOM 539 OD1 ASN A 35 3.369 15.802 -15.482 1.00 42.21 O ATOM 540 ND2 ASN A 35 1.519 15.642 -14.207 1.00 35.25 N ATOM 0 H ASN A 35 0.512 15.005 -16.406 1.00 52.41 H new ATOM 0 HA ASN A 35 0.360 17.651 -17.675 1.00 33.34 H new ATOM 0 HB2 ASN A 35 2.269 18.139 -16.083 1.00 51.52 H new ATOM 0 HB3 ASN A 35 0.757 17.734 -15.294 1.00 51.52 H new ATOM 0 HD21 ASN A 35 1.892 14.867 -13.659 1.00 35.25 H new ATOM 0 HD22 ASN A 35 0.587 16.006 -14.008 1.00 35.25 H new