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 Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.215 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.788 1.143 -2.305 1.00 71.42 N ATOM 45 CA PHE A 5 -20.195 1.616 -1.066 1.00 12.20 C ATOM 46 C PHE A 5 -19.028 0.722 -0.642 1.00 70.33 C ATOM 47 O PHE A 5 -17.994 1.216 -0.194 1.00 53.21 O ATOM 48 CB PHE A 5 -21.286 1.552 0.005 1.00 14.22 C ATOM 49 CG PHE A 5 -22.245 2.744 -0.012 1.00 4.34 C ATOM 50 CD1 PHE A 5 -21.866 3.927 0.542 1.00 61.45 C ATOM 51 CD2 PHE A 5 -23.474 2.621 -0.579 1.00 21.23 C ATOM 52 CE1 PHE A 5 -22.757 5.034 0.527 1.00 4.41 C ATOM 53 CE2 PHE A 5 -24.363 3.727 -0.594 1.00 64.42 C ATOM 54 CZ PHE A 5 -23.986 4.911 -0.040 1.00 61.10 C ATOM 0 HA PHE A 5 -19.814 2.629 -1.198 1.00 12.20 H new ATOM 0 HB2 PHE A 5 -21.860 0.635 -0.130 1.00 14.22 H new ATOM 0 HB3 PHE A 5 -20.815 1.492 0.986 1.00 14.22 H new ATOM 0 HD1 PHE A 5 -20.889 4.025 0.993 1.00 61.45 H new ATOM 0 HD2 PHE A 5 -23.774 1.681 -1.018 1.00 21.23 H new ATOM 0 HE1 PHE A 5 -22.457 5.974 0.967 1.00 4.41 H new ATOM 0 HE2 PHE A 5 -25.339 3.629 -1.045 1.00 64.42 H new ATOM 0 HZ PHE A 5 -24.663 5.753 -0.051 1.00 61.10 H new ATOM 64 N GLY A 6 -19.232 -0.578 -0.798 1.00 50.12 N ATOM 65 CA GLY A 6 -18.210 -1.544 -0.437 1.00 13.51 C ATOM 66 C GLY A 6 -17.006 -1.446 -1.375 1.00 35.03 C ATOM 67 O GLY A 6 -15.887 -1.792 -0.995 1.00 72.52 O ATOM 0 H GLY A 6 -20.091 -0.984 -1.170 1.00 50.12 H new ATOM 0 HA2 GLY A 6 -17.890 -1.373 0.591 1.00 13.51 H new ATOM 0 HA3 GLY A 6 -18.626 -2.551 -0.477 1.00 13.51 H new ATOM 71 N LEU A 7 -17.274 -0.972 -2.583 1.00 43.20 N ATOM 72 CA LEU A 7 -16.227 -0.823 -3.579 1.00 23.41 C ATOM 73 C LEU A 7 -15.318 0.344 -3.187 1.00 45.42 C ATOM 74 O LEU A 7 -14.095 0.209 -3.181 1.00 52.42 O ATOM 75 CB LEU A 7 -16.832 -0.687 -4.977 1.00 15.02 C ATOM 76 CG LEU A 7 -16.021 -1.301 -6.121 1.00 75.24 C ATOM 77 CD1 LEU A 7 -14.679 -0.587 -6.287 1.00 5.51 C ATOM 78 CD2 LEU A 7 -15.849 -2.809 -5.924 1.00 22.11 C ATOM 0 H LEU A 7 -18.202 -0.686 -2.895 1.00 43.20 H new ATOM 0 HA LEU A 7 -15.604 -1.717 -3.612 1.00 23.41 H new ATOM 0 HB2 LEU A 7 -17.820 -1.148 -4.970 1.00 15.02 H new ATOM 0 HB3 LEU A 7 -16.976 0.373 -5.188 1.00 15.02 H new ATOM 0 HG LEU A 7 -16.577 -1.159 -7.048 1.00 75.24 H new ATOM 0 HD11 LEU A 7 -14.123 -1.043 -7.106 1.00 5.51 H new ATOM 0 HD12 LEU A 7 -14.852 0.466 -6.508 1.00 5.51 H new ATOM 0 HD13 LEU A 7 -14.104 -0.675 -5.365 1.00 5.51 H new ATOM 0 HD21 LEU A 7 -15.269 -3.220 -6.751 1.00 22.11 H new ATOM 0 HD22 LEU A 7 -15.326 -2.996 -4.986 1.00 22.11 H new ATOM 0 HD23 LEU A 7 -16.829 -3.286 -5.895 1.00 22.11 H new ATOM 90 N LEU A 8 -15.951 1.464 -2.867 1.00 72.12 N ATOM 91 CA LEU A 8 -15.215 2.652 -2.475 1.00 64.52 C ATOM 92 C LEU A 8 -14.379 2.343 -1.231 1.00 32.12 C ATOM 93 O LEU A 8 -13.336 2.957 -1.012 1.00 11.45 O ATOM 94 CB LEU A 8 -16.167 3.837 -2.295 1.00 12.01 C ATOM 95 CG LEU A 8 -16.067 4.944 -3.347 1.00 13.34 C ATOM 96 CD1 LEU A 8 -17.090 6.049 -3.079 1.00 22.31 C ATOM 97 CD2 LEU A 8 -14.640 5.491 -3.433 1.00 32.53 C ATOM 0 H LEU A 8 -16.965 1.572 -2.872 1.00 72.12 H new ATOM 0 HA LEU A 8 -14.520 2.945 -3.262 1.00 64.52 H new ATOM 0 HB2 LEU A 8 -17.189 3.459 -2.290 1.00 12.01 H new ATOM 0 HB3 LEU A 8 -15.986 4.277 -1.315 1.00 12.01 H new ATOM 0 HG LEU A 8 -16.306 4.514 -4.320 1.00 13.34 H new ATOM 0 HD11 LEU A 8 -16.998 6.823 -3.841 1.00 22.31 H new ATOM 0 HD12 LEU A 8 -18.095 5.629 -3.108 1.00 22.31 H new ATOM 0 HD13 LEU A 8 -16.907 6.484 -2.096 1.00 22.31 H new ATOM 0 HD21 LEU A 8 -14.596 6.276 -4.188 1.00 32.53 H new ATOM 0 HD22 LEU A 8 -14.348 5.901 -2.466 1.00 32.53 H new ATOM 0 HD23 LEU A 8 -13.958 4.686 -3.707 1.00 32.53 H new ATOM 109 N GLY A 9 -14.868 1.391 -0.451 1.00 2.50 N ATOM 110 CA GLY A 9 -14.179 0.992 0.765 1.00 2.43 C ATOM 111 C GLY A 9 -13.114 -0.067 0.469 1.00 73.25 C ATOM 112 O GLY A 9 -12.188 -0.257 1.256 1.00 10.25 O ATOM 0 H GLY A 9 -15.733 0.884 -0.637 1.00 2.50 H new ATOM 0 HA2 GLY A 9 -13.713 1.863 1.226 1.00 2.43 H new ATOM 0 HA3 GLY A 9 -14.899 0.599 1.483 1.00 2.43 H new ATOM 116 N PHE A 10 -13.282 -0.728 -0.666 1.00 72.52 N ATOM 117 CA PHE A 10 -12.348 -1.763 -1.076 1.00 63.52 C ATOM 118 C PHE A 10 -11.089 -1.150 -1.694 1.00 41.32 C ATOM 119 O PHE A 10 -9.984 -1.647 -1.482 1.00 42.45 O ATOM 120 CB PHE A 10 -13.057 -2.614 -2.130 1.00 33.33 C ATOM 121 CG PHE A 10 -12.116 -3.231 -3.167 1.00 53.10 C ATOM 122 CD1 PHE A 10 -12.020 -2.686 -4.410 1.00 50.51 C ATOM 123 CD2 PHE A 10 -11.376 -4.326 -2.847 1.00 2.53 C ATOM 124 CE1 PHE A 10 -11.148 -3.259 -5.371 1.00 10.12 C ATOM 125 CE2 PHE A 10 -10.503 -4.900 -3.809 1.00 42.14 C ATOM 126 CZ PHE A 10 -10.407 -4.354 -5.051 1.00 44.55 C ATOM 0 H PHE A 10 -14.052 -0.567 -1.316 1.00 72.52 H new ATOM 0 HA PHE A 10 -12.046 -2.355 -0.212 1.00 63.52 H new ATOM 0 HB2 PHE A 10 -13.604 -3.413 -1.629 1.00 33.33 H new ATOM 0 HB3 PHE A 10 -13.794 -1.997 -2.644 1.00 33.33 H new ATOM 0 HD1 PHE A 10 -12.608 -1.817 -4.665 1.00 50.51 H new ATOM 0 HD2 PHE A 10 -11.452 -4.759 -1.861 1.00 2.53 H new ATOM 0 HE1 PHE A 10 -11.072 -2.826 -6.357 1.00 10.12 H new ATOM 0 HE2 PHE A 10 -9.916 -5.770 -3.554 1.00 42.14 H new ATOM 0 HZ PHE A 10 -9.743 -4.790 -5.783 1.00 44.55 H new ATOM 136 N LEU A 11 -11.298 -0.080 -2.447 1.00 23.11 N ATOM 137 CA LEU A 11 -10.194 0.605 -3.097 1.00 51.53 C ATOM 138 C LEU A 11 -9.370 1.348 -2.044 1.00 3.02 C ATOM 139 O LEU A 11 -8.142 1.379 -2.119 1.00 31.20 O ATOM 140 CB LEU A 11 -10.710 1.504 -4.223 1.00 3.35 C ATOM 141 CG LEU A 11 -9.652 2.041 -5.190 1.00 43.44 C ATOM 142 CD1 LEU A 11 -9.114 3.393 -4.717 1.00 33.21 C ATOM 143 CD2 LEU A 11 -8.532 1.020 -5.400 1.00 3.41 C ATOM 0 H LEU A 11 -12.216 0.329 -2.621 1.00 23.11 H new ATOM 0 HA LEU A 11 -9.527 -0.113 -3.575 1.00 51.53 H new ATOM 0 HB2 LEU A 11 -11.449 0.945 -4.798 1.00 3.35 H new ATOM 0 HB3 LEU A 11 -11.229 2.352 -3.776 1.00 3.35 H new ATOM 0 HG LEU A 11 -10.125 2.203 -6.159 1.00 43.44 H new ATOM 0 HD11 LEU A 11 -8.364 3.753 -5.421 1.00 33.21 H new ATOM 0 HD12 LEU A 11 -9.932 4.111 -4.661 1.00 33.21 H new ATOM 0 HD13 LEU A 11 -8.662 3.280 -3.732 1.00 33.21 H new ATOM 0 HD21 LEU A 11 -7.794 1.427 -6.091 1.00 3.41 H new ATOM 0 HD22 LEU A 11 -8.054 0.803 -4.445 1.00 3.41 H new ATOM 0 HD23 LEU A 11 -8.949 0.102 -5.814 1.00 3.41 H new ATOM 155 N ALA A 12 -10.078 1.930 -1.087 1.00 52.11 N ATOM 156 CA ALA A 12 -9.428 2.671 -0.020 1.00 2.35 C ATOM 157 C ALA A 12 -8.566 1.715 0.808 1.00 31.32 C ATOM 158 O ALA A 12 -7.581 2.130 1.417 1.00 34.33 O ATOM 159 CB ALA A 12 -10.485 3.385 0.825 1.00 15.53 C ATOM 0 H ALA A 12 -11.096 1.903 -1.029 1.00 52.11 H new ATOM 0 HA ALA A 12 -8.769 3.436 -0.431 1.00 2.35 H new ATOM 0 HB1 ALA A 12 -9.996 3.941 1.625 1.00 15.53 H new ATOM 0 HB2 ALA A 12 -11.049 4.074 0.196 1.00 15.53 H new ATOM 0 HB3 ALA A 12 -11.164 2.649 1.256 1.00 15.53 H new ATOM 165 N ALA A 13 -8.969 0.453 0.804 1.00 44.14 N ATOM 166 CA ALA A 13 -8.247 -0.566 1.547 1.00 4.00 C ATOM 167 C ALA A 13 -6.882 -0.796 0.895 1.00 21.13 C ATOM 168 O ALA A 13 -5.860 -0.823 1.577 1.00 42.31 O ATOM 169 CB ALA A 13 -9.085 -1.843 1.611 1.00 51.41 C ATOM 0 H ALA A 13 -9.787 0.113 0.298 1.00 44.14 H new ATOM 0 HA ALA A 13 -8.072 -0.240 2.572 1.00 4.00 H new ATOM 0 HB1 ALA A 13 -8.543 -2.607 2.168 1.00 51.41 H new ATOM 0 HB2 ALA A 13 -10.031 -1.633 2.110 1.00 51.41 H new ATOM 0 HB3 ALA A 13 -9.280 -2.201 0.600 1.00 51.41 H new ATOM 289 N GLU A 21 5.580 7.653 -7.970 1.00 22.41 N ATOM 290 CA GLU A 21 5.097 7.826 -9.330 1.00 11.30 C ATOM 291 C GLU A 21 5.889 6.938 -10.291 1.00 73.33 C ATOM 292 O GLU A 21 5.318 6.338 -11.201 1.00 44.22 O ATOM 293 CB GLU A 21 5.166 9.294 -9.755 1.00 3.43 C ATOM 294 CG GLU A 21 3.889 9.715 -10.484 1.00 12.44 C ATOM 295 CD GLU A 21 4.197 10.730 -11.587 1.00 15.43 C ATOM 296 OE1 GLU A 21 4.608 11.861 -11.291 1.00 21.50 O ATOM 297 OE2 GLU A 21 3.996 10.306 -12.789 1.00 20.35 O ATOM 0 HA GLU A 21 4.051 7.522 -9.364 1.00 11.30 H new ATOM 0 HB2 GLU A 21 5.312 9.924 -8.877 1.00 3.43 H new ATOM 0 HB3 GLU A 21 6.027 9.448 -10.405 1.00 3.43 H new ATOM 0 HG2 GLU A 21 3.407 8.838 -10.916 1.00 12.44 H new ATOM 0 HG3 GLU A 21 3.186 10.148 -9.773 1.00 12.44 H new ATOM 305 N GLN A 22 7.192 6.882 -10.057 1.00 25.10 N ATOM 306 CA GLN A 22 8.068 6.077 -10.891 1.00 63.54 C ATOM 307 C GLN A 22 7.603 4.620 -10.898 1.00 52.42 C ATOM 308 O GLN A 22 7.478 4.009 -11.959 1.00 61.24 O ATOM 309 CB GLN A 22 9.521 6.187 -10.426 1.00 4.44 C ATOM 310 CG GLN A 22 10.132 7.526 -10.845 1.00 1.33 C ATOM 311 CD GLN A 22 11.477 7.320 -11.543 1.00 21.34 C ATOM 312 OE1 GLN A 22 11.555 7.019 -12.723 1.00 74.03 O ATOM 313 NE2 GLN A 22 12.531 7.499 -10.751 1.00 31.20 N ATOM 0 H GLN A 22 7.662 7.381 -9.302 1.00 25.10 H new ATOM 0 HA GLN A 22 8.018 6.458 -11.911 1.00 63.54 H new ATOM 0 HB2 GLN A 22 9.568 6.085 -9.342 1.00 4.44 H new ATOM 0 HB3 GLN A 22 10.105 5.369 -10.849 1.00 4.44 H new ATOM 0 HG2 GLN A 22 9.448 8.049 -11.513 1.00 1.33 H new ATOM 0 HG3 GLN A 22 10.267 8.159 -9.968 1.00 1.33 H new ATOM 0 HE21 GLN A 22 12.396 7.750 -9.772 1.00 31.20 H new ATOM 0 HE22 GLN A 22 13.474 7.385 -11.123 1.00 31.20 H new ATOM 322 N GLU A 23 7.360 4.103 -9.702 1.00 21.21 N ATOM 323 CA GLU A 23 6.911 2.730 -9.557 1.00 13.32 C ATOM 324 C GLU A 23 5.635 2.499 -10.369 1.00 41.23 C ATOM 325 O GLU A 23 5.420 1.409 -10.898 1.00 72.31 O ATOM 326 CB GLU A 23 6.696 2.375 -8.084 1.00 20.13 C ATOM 327 CG GLU A 23 7.955 1.750 -7.481 1.00 1.35 C ATOM 328 CD GLU A 23 7.609 0.510 -6.653 1.00 13.03 C ATOM 329 OE1 GLU A 23 7.997 -0.609 -7.020 1.00 2.03 O ATOM 330 OE2 GLU A 23 6.911 0.740 -5.594 1.00 42.25 O ATOM 0 H GLU A 23 7.466 4.612 -8.824 1.00 21.21 H new ATOM 0 HA GLU A 23 7.689 2.072 -9.945 1.00 13.32 H new ATOM 0 HB2 GLU A 23 6.428 3.272 -7.526 1.00 20.13 H new ATOM 0 HB3 GLU A 23 5.861 1.680 -7.992 1.00 20.13 H new ATOM 0 HG2 GLU A 23 8.648 1.478 -8.277 1.00 1.35 H new ATOM 0 HG3 GLU A 23 8.463 2.481 -6.852 1.00 1.35 H new ATOM 338 N LEU A 24 4.822 3.543 -10.442 1.00 2.41 N ATOM 339 CA LEU A 24 3.572 3.467 -11.180 1.00 21.43 C ATOM 340 C LEU A 24 3.869 3.505 -12.681 1.00 2.45 C ATOM 341 O LEU A 24 3.185 2.853 -13.469 1.00 63.31 O ATOM 342 CB LEU A 24 2.610 4.562 -10.717 1.00 51.44 C ATOM 343 CG LEU A 24 1.778 4.241 -9.472 1.00 1.23 C ATOM 344 CD1 LEU A 24 2.506 3.243 -8.570 1.00 54.40 C ATOM 345 CD2 LEU A 24 1.397 5.519 -8.723 1.00 44.21 C ATOM 0 H LEU A 24 5.004 4.445 -10.003 1.00 2.41 H new ATOM 0 HA LEU A 24 3.066 2.523 -10.977 1.00 21.43 H new ATOM 0 HB2 LEU A 24 3.187 5.466 -10.521 1.00 51.44 H new ATOM 0 HB3 LEU A 24 1.928 4.790 -11.537 1.00 51.44 H new ATOM 0 HG LEU A 24 0.850 3.768 -9.793 1.00 1.23 H new ATOM 0 HD11 LEU A 24 1.894 3.032 -7.693 1.00 54.40 H new ATOM 0 HD12 LEU A 24 2.684 2.319 -9.119 1.00 54.40 H new ATOM 0 HD13 LEU A 24 3.459 3.667 -8.254 1.00 54.40 H new ATOM 0 HD21 LEU A 24 0.807 5.263 -7.843 1.00 44.21 H new ATOM 0 HD22 LEU A 24 2.301 6.043 -8.413 1.00 44.21 H new ATOM 0 HD23 LEU A 24 0.811 6.164 -9.378 1.00 44.21 H new ATOM 357 N LEU A 25 4.889 4.275 -13.031 1.00 51.11 N ATOM 358 CA LEU A 25 5.285 4.406 -14.423 1.00 52.32 C ATOM 359 C LEU A 25 5.670 3.030 -14.971 1.00 11.42 C ATOM 360 O LEU A 25 5.548 2.779 -16.169 1.00 13.54 O ATOM 361 CB LEU A 25 6.386 5.456 -14.571 1.00 61.43 C ATOM 362 CG LEU A 25 6.420 6.209 -15.903 1.00 30.04 C ATOM 363 CD1 LEU A 25 5.794 7.598 -15.765 1.00 43.32 C ATOM 364 CD2 LEU A 25 7.844 6.275 -16.458 1.00 23.22 C ATOM 0 H LEU A 25 5.453 4.815 -12.375 1.00 51.11 H new ATOM 0 HA LEU A 25 4.450 4.767 -15.024 1.00 52.32 H new ATOM 0 HB2 LEU A 25 6.277 6.184 -13.767 1.00 61.43 H new ATOM 0 HB3 LEU A 25 7.349 4.966 -14.428 1.00 61.43 H new ATOM 0 HG LEU A 25 5.818 5.656 -16.624 1.00 30.04 H new ATOM 0 HD11 LEU A 25 5.831 8.111 -16.726 1.00 43.32 H new ATOM 0 HD12 LEU A 25 4.756 7.499 -15.446 1.00 43.32 H new ATOM 0 HD13 LEU A 25 6.348 8.175 -15.024 1.00 43.32 H new ATOM 0 HD21 LEU A 25 7.841 6.815 -17.405 1.00 23.22 H new ATOM 0 HD22 LEU A 25 8.488 6.793 -15.747 1.00 23.22 H new ATOM 0 HD23 LEU A 25 8.219 5.264 -16.618 1.00 23.22 H new ATOM 376 N GLU A 26 6.128 2.176 -14.068 1.00 10.30 N ATOM 377 CA GLU A 26 6.532 0.832 -14.445 1.00 13.31 C ATOM 378 C GLU A 26 5.321 0.027 -14.920 1.00 74.04 C ATOM 379 O GLU A 26 5.440 -0.814 -15.809 1.00 32.33 O ATOM 380 CB GLU A 26 7.240 0.126 -13.287 1.00 61.12 C ATOM 381 CG GLU A 26 6.297 -0.853 -12.583 1.00 22.24 C ATOM 382 CD GLU A 26 6.979 -1.499 -11.375 1.00 22.23 C ATOM 383 OE1 GLU A 26 7.509 -0.787 -10.509 1.00 22.44 O ATOM 384 OE2 GLU A 26 6.946 -2.787 -11.355 1.00 52.51 O ATOM 0 H GLU A 26 6.228 2.389 -13.075 1.00 10.30 H new ATOM 0 HA GLU A 26 7.241 0.905 -15.270 1.00 13.31 H new ATOM 0 HB2 GLU A 26 8.112 -0.409 -13.662 1.00 61.12 H new ATOM 0 HB3 GLU A 26 7.602 0.865 -12.573 1.00 61.12 H new ATOM 0 HG2 GLU A 26 5.398 -0.329 -12.260 1.00 22.24 H new ATOM 0 HG3 GLU A 26 5.981 -1.626 -13.283 1.00 22.24 H new ATOM 392 N LEU A 27 4.182 0.312 -14.305 1.00 24.41 N ATOM 393 CA LEU A 27 2.951 -0.375 -14.653 1.00 32.21 C ATOM 394 C LEU A 27 2.394 0.211 -15.952 1.00 21.34 C ATOM 395 O LEU A 27 1.765 -0.496 -16.737 1.00 73.41 O ATOM 396 CB LEU A 27 1.963 -0.329 -13.486 1.00 72.12 C ATOM 397 CG LEU A 27 1.288 -1.653 -13.126 1.00 54.52 C ATOM 398 CD1 LEU A 27 0.596 -2.266 -14.345 1.00 42.24 C ATOM 399 CD2 LEU A 27 2.286 -2.622 -12.487 1.00 24.10 C ATOM 0 H LEU A 27 4.087 1.010 -13.567 1.00 24.41 H new ATOM 0 HA LEU A 27 3.144 -1.432 -14.836 1.00 32.21 H new ATOM 0 HB2 LEU A 27 2.489 0.039 -12.605 1.00 72.12 H new ATOM 0 HB3 LEU A 27 1.187 0.399 -13.721 1.00 72.12 H new ATOM 0 HG LEU A 27 0.515 -1.451 -12.385 1.00 54.52 H new ATOM 0 HD11 LEU A 27 0.124 -3.207 -14.061 1.00 42.24 H new ATOM 0 HD12 LEU A 27 -0.163 -1.577 -14.717 1.00 42.24 H new ATOM 0 HD13 LEU A 27 1.333 -2.451 -15.127 1.00 42.24 H new ATOM 0 HD21 LEU A 27 1.780 -3.556 -12.241 1.00 24.10 H new ATOM 0 HD22 LEU A 27 3.097 -2.823 -13.187 1.00 24.10 H new ATOM 0 HD23 LEU A 27 2.692 -2.179 -11.578 1.00 24.10 H new ATOM 411 N ASP A 28 2.648 1.499 -16.140 1.00 50.31 N ATOM 412 CA ASP A 28 2.181 2.188 -17.331 1.00 4.45 C ATOM 413 C ASP A 28 2.900 1.623 -18.557 1.00 42.11 C ATOM 414 O ASP A 28 2.259 1.207 -19.520 1.00 14.11 O ATOM 415 CB ASP A 28 2.483 3.686 -17.254 1.00 2.44 C ATOM 416 CG ASP A 28 1.447 4.589 -17.924 1.00 31.54 C ATOM 417 OD1 ASP A 28 1.290 5.764 -17.557 1.00 14.13 O ATOM 418 OD2 ASP A 28 0.774 4.035 -18.876 1.00 42.33 O ATOM 0 H ASP A 28 3.171 2.083 -15.487 1.00 50.31 H new ATOM 0 HA ASP A 28 1.104 2.040 -17.406 1.00 4.45 H new ATOM 0 HB2 ASP A 28 2.567 3.971 -16.205 1.00 2.44 H new ATOM 0 HB3 ASP A 28 3.454 3.870 -17.713 1.00 2.44 H new ATOM 424 N LYS A 29 4.223 1.627 -18.482 1.00 23.21 N ATOM 425 CA LYS A 29 5.037 1.120 -19.574 1.00 63.32 C ATOM 426 C LYS A 29 4.695 -0.351 -19.818 1.00 65.02 C ATOM 427 O LYS A 29 4.671 -0.805 -20.961 1.00 51.11 O ATOM 428 CB LYS A 29 6.521 1.369 -19.297 1.00 50.22 C ATOM 429 CG LYS A 29 7.062 0.371 -18.271 1.00 0.21 C ATOM 430 CD LYS A 29 8.576 0.522 -18.106 1.00 10.43 C ATOM 431 CE LYS A 29 9.189 -0.741 -17.498 1.00 1.23 C ATOM 432 NZ LYS A 29 10.018 -1.450 -18.499 1.00 71.24 N ATOM 0 H LYS A 29 4.752 1.973 -17.682 1.00 23.21 H new ATOM 0 HA LYS A 29 4.815 1.657 -20.496 1.00 63.32 H new ATOM 0 HB2 LYS A 29 7.087 1.285 -20.225 1.00 50.22 H new ATOM 0 HB3 LYS A 29 6.660 2.386 -18.929 1.00 50.22 H new ATOM 0 HG2 LYS A 29 6.570 0.528 -17.311 1.00 0.21 H new ATOM 0 HG3 LYS A 29 6.826 -0.645 -18.587 1.00 0.21 H new ATOM 0 HD2 LYS A 29 9.033 0.722 -19.075 1.00 10.43 H new ATOM 0 HD3 LYS A 29 8.792 1.379 -17.468 1.00 10.43 H new ATOM 0 HE2 LYS A 29 9.799 -0.477 -16.634 1.00 1.23 H new ATOM 0 HE3 LYS A 29 8.398 -1.400 -17.140 1.00 1.23 H new ATOM 0 HZ1 LYS A 29 10.426 -2.305 -18.069 1.00 71.24 H new ATOM 0 HZ2 LYS A 29 9.427 -1.719 -19.311 1.00 71.24 H new ATOM 0 HZ3 LYS A 29 10.784 -0.825 -18.821 1.00 71.24 H new ATOM 445 N TRP A 30 4.439 -1.055 -18.725 1.00 34.13 N ATOM 446 CA TRP A 30 4.101 -2.465 -18.806 1.00 53.53 C ATOM 447 C TRP A 30 2.813 -2.596 -19.622 1.00 13.32 C ATOM 448 O TRP A 30 2.817 -3.177 -20.707 1.00 40.13 O ATOM 449 CB TRP A 30 3.989 -3.084 -17.411 1.00 12.13 C ATOM 450 CG TRP A 30 3.606 -4.566 -17.416 1.00 3.02 C ATOM 451 CD1 TRP A 30 4.422 -5.628 -17.432 1.00 41.41 C ATOM 452 CD2 TRP A 30 2.268 -5.108 -17.404 1.00 5.03 C ATOM 453 NE1 TRP A 30 3.711 -6.812 -17.430 1.00 21.24 N ATOM 454 CE2 TRP A 30 2.360 -6.485 -17.413 1.00 22.32 C ATOM 455 CE3 TRP A 30 1.023 -4.456 -17.386 1.00 71.31 C ATOM 456 CZ2 TRP A 30 1.242 -7.328 -17.406 1.00 64.34 C ATOM 457 CZ3 TRP A 30 -0.084 -5.312 -17.379 1.00 54.14 C ATOM 458 CH2 TRP A 30 -0.010 -6.700 -17.387 1.00 34.41 C ATOM 0 H TRP A 30 4.459 -0.675 -17.779 1.00 34.13 H new ATOM 0 HA TRP A 30 4.891 -3.022 -19.309 1.00 53.53 H new ATOM 0 HB2 TRP A 30 4.942 -2.967 -16.896 1.00 12.13 H new ATOM 0 HB3 TRP A 30 3.246 -2.529 -16.837 1.00 12.13 H new ATOM 0 HD1 TRP A 30 5.500 -5.566 -17.445 1.00 41.41 H new ATOM 0 HE1 TRP A 30 4.105 -7.753 -17.439 1.00 21.24 H new ATOM 0 HE3 TRP A 30 0.928 -3.380 -17.378 1.00 71.31 H new ATOM 0 HZ2 TRP A 30 1.340 -8.404 -17.415 1.00 64.34 H new ATOM 0 HZ3 TRP A 30 -1.066 -4.862 -17.366 1.00 54.14 H new ATOM 0 HH2 TRP A 30 -0.914 -7.292 -17.379 1.00 34.41 H new ATOM 469 N ALA A 31 1.742 -2.046 -19.070 1.00 51.33 N ATOM 470 CA ALA A 31 0.450 -2.094 -19.732 1.00 60.31 C ATOM 471 C ALA A 31 0.585 -1.526 -21.147 1.00 45.21 C ATOM 472 O ALA A 31 -0.164 -1.904 -22.045 1.00 34.11 O ATOM 473 CB ALA A 31 -0.582 -1.335 -18.896 1.00 45.53 C ATOM 0 H ALA A 31 1.743 -1.564 -18.171 1.00 51.33 H new ATOM 0 HA ALA A 31 0.103 -3.124 -19.821 1.00 60.31 H new ATOM 0 HB1 ALA A 31 -1.551 -1.372 -19.393 1.00 45.53 H new ATOM 0 HB2 ALA A 31 -0.662 -1.795 -17.911 1.00 45.53 H new ATOM 0 HB3 ALA A 31 -0.269 -0.297 -18.787 1.00 45.53 H new ATOM 479 N SER A 32 1.546 -0.626 -21.299 1.00 13.32 N ATOM 480 CA SER A 32 1.790 -0.002 -22.588 1.00 14.51 C ATOM 481 C SER A 32 1.955 -1.076 -23.666 1.00 61.15 C ATOM 482 O SER A 32 1.592 -0.861 -24.821 1.00 12.21 O ATOM 483 CB SER A 32 3.028 0.895 -22.540 1.00 64.55 C ATOM 484 OG SER A 32 2.964 1.944 -23.504 1.00 11.33 O ATOM 0 H SER A 32 2.165 -0.314 -20.550 1.00 13.32 H new ATOM 0 HA SER A 32 0.931 0.623 -22.834 1.00 14.51 H new ATOM 0 HB2 SER A 32 3.127 1.324 -21.543 1.00 64.55 H new ATOM 0 HB3 SER A 32 3.919 0.293 -22.717 1.00 64.55 H new ATOM 0 HG SER A 32 3.771 2.496 -23.441 1.00 11.33 H new ATOM 490 N LEU A 33 2.502 -2.208 -23.250 1.00 1.53 N ATOM 491 CA LEU A 33 2.719 -3.316 -24.165 1.00 21.44 C ATOM 492 C LEU A 33 1.409 -3.641 -24.885 1.00 33.22 C ATOM 493 O LEU A 33 1.413 -3.977 -26.068 1.00 72.21 O ATOM 494 CB LEU A 33 3.329 -4.509 -23.428 1.00 15.52 C ATOM 495 CG LEU A 33 2.417 -5.211 -22.419 1.00 61.23 C ATOM 496 CD1 LEU A 33 1.637 -6.347 -23.084 1.00 42.15 C ATOM 497 CD2 LEU A 33 3.212 -5.696 -21.205 1.00 30.13 C ATOM 0 H LEU A 33 2.802 -2.382 -22.291 1.00 1.53 H new ATOM 0 HA LEU A 33 3.444 -3.041 -24.931 1.00 21.44 H new ATOM 0 HB2 LEU A 33 3.651 -5.242 -24.168 1.00 15.52 H new ATOM 0 HB3 LEU A 33 4.223 -4.169 -22.905 1.00 15.52 H new ATOM 0 HG LEU A 33 1.687 -4.487 -22.057 1.00 61.23 H new ATOM 0 HD11 LEU A 33 0.997 -6.830 -22.346 1.00 42.15 H new ATOM 0 HD12 LEU A 33 1.023 -5.944 -23.889 1.00 42.15 H new ATOM 0 HD13 LEU A 33 2.335 -7.078 -23.492 1.00 42.15 H new ATOM 0 HD21 LEU A 33 2.540 -6.191 -20.504 1.00 30.13 H new ATOM 0 HD22 LEU A 33 3.979 -6.399 -21.530 1.00 30.13 H new ATOM 0 HD23 LEU A 33 3.684 -4.844 -20.715 1.00 30.13 H new ATOM 509 N TRP A 34 0.318 -3.530 -24.141 1.00 23.05 N ATOM 510 CA TRP A 34 -0.996 -3.807 -24.692 1.00 13.03 C ATOM 511 C TRP A 34 -1.321 -2.717 -25.715 1.00 25.11 C ATOM 512 O TRP A 34 -1.975 -2.979 -26.722 1.00 35.02 O ATOM 513 CB TRP A 34 -2.045 -3.919 -23.583 1.00 31.53 C ATOM 514 CG TRP A 34 -1.888 -5.158 -22.700 1.00 35.03 C ATOM 515 CD1 TRP A 34 -1.036 -5.344 -21.683 1.00 73.22 C ATOM 516 CD2 TRP A 34 -2.642 -6.385 -22.799 1.00 74.50 C ATOM 517 NE1 TRP A 34 -1.186 -6.595 -21.121 1.00 4.22 N ATOM 518 CE2 TRP A 34 -2.194 -7.248 -21.821 1.00 2.13 C ATOM 519 CE3 TRP A 34 -3.670 -6.752 -23.686 1.00 44.31 C ATOM 520 CZ2 TRP A 34 -2.715 -8.534 -21.636 1.00 42.10 C ATOM 521 CZ3 TRP A 34 -4.180 -8.041 -23.487 1.00 31.04 C ATOM 522 CH2 TRP A 34 -3.739 -8.922 -22.507 1.00 13.21 C ATOM 0 H TRP A 34 0.318 -3.251 -23.160 1.00 23.05 H new ATOM 0 HA TRP A 34 -1.005 -4.772 -25.198 1.00 13.03 H new ATOM 0 HB2 TRP A 34 -1.992 -3.029 -22.956 1.00 31.53 H new ATOM 0 HB3 TRP A 34 -3.037 -3.931 -24.035 1.00 31.53 H new ATOM 0 HD1 TRP A 34 -0.322 -4.607 -21.346 1.00 73.22 H new ATOM 0 HE1 TRP A 34 -0.655 -6.972 -20.336 1.00 4.22 H new ATOM 0 HE3 TRP A 34 -4.037 -6.093 -24.459 1.00 44.31 H new ATOM 0 HZ2 TRP A 34 -2.346 -9.191 -20.862 1.00 42.10 H new ATOM 0 HZ3 TRP A 34 -4.972 -8.374 -24.141 1.00 31.04 H new ATOM 0 HH2 TRP A 34 -4.185 -9.902 -22.418 1.00 13.21 H new ATOM 533 N ASN A 35 -0.847 -1.514 -25.420 1.00 14.41 N ATOM 534 CA ASN A 35 -1.079 -0.382 -26.301 1.00 5.33 C ATOM 535 C ASN A 35 -0.141 -0.480 -27.506 1.00 22.42 C ATOM 536 O ASN A 35 -0.596 -0.598 -28.643 1.00 23.12 O ATOM 537 CB ASN A 35 -0.793 0.940 -25.585 1.00 15.20 C ATOM 538 CG ASN A 35 -1.954 1.327 -24.666 1.00 32.45 C ATOM 539 OD1 ASN A 35 -2.686 2.271 -24.915 1.00 53.13 O ATOM 540 ND2 ASN A 35 -2.079 0.550 -23.595 1.00 5.05 N ATOM 0 H ASN A 35 -0.304 -1.300 -24.584 1.00 14.41 H new ATOM 0 HA ASN A 35 -2.123 -0.405 -26.613 1.00 5.33 H new ATOM 0 HB2 ASN A 35 0.123 0.851 -25.002 1.00 15.20 H new ATOM 0 HB3 ASN A 35 -0.628 1.728 -26.320 1.00 15.20 H new ATOM 0 HD21 ASN A 35 -2.823 0.728 -22.920 1.00 5.05 H new ATOM 0 HD22 ASN A 35 -1.431 -0.224 -23.448 1.00 5.05 H new