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= -0.0698 X(o=-0.07,f=-0.43) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot -110:sc= 0.998 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.440 0.951 -3.497 1.00 42.22 N ATOM 45 CA PHE A 5 -20.422 1.249 -2.075 1.00 25.21 C ATOM 46 C PHE A 5 -19.283 0.506 -1.372 1.00 74.54 C ATOM 47 O PHE A 5 -18.368 1.129 -0.837 1.00 0.44 O ATOM 48 CB PHE A 5 -21.757 0.773 -1.500 1.00 34.20 C ATOM 49 CG PHE A 5 -22.807 1.878 -1.368 1.00 13.31 C ATOM 50 CD1 PHE A 5 -23.768 1.792 -0.409 1.00 2.02 C ATOM 51 CD2 PHE A 5 -22.780 2.946 -2.209 1.00 22.23 C ATOM 52 CE1 PHE A 5 -24.743 2.817 -0.286 1.00 22.23 C ATOM 53 CE2 PHE A 5 -23.755 3.971 -2.086 1.00 22.53 C ATOM 54 CZ PHE A 5 -24.715 3.886 -1.127 1.00 13.25 C ATOM 0 HA PHE A 5 -20.271 2.318 -1.922 1.00 25.21 H new ATOM 0 HB2 PHE A 5 -22.154 -0.017 -2.137 1.00 34.20 H new ATOM 0 HB3 PHE A 5 -21.582 0.333 -0.518 1.00 34.20 H new ATOM 0 HD1 PHE A 5 -23.789 0.944 0.259 1.00 2.02 H new ATOM 0 HD2 PHE A 5 -22.017 3.015 -2.970 1.00 22.23 H new ATOM 0 HE1 PHE A 5 -25.506 2.748 0.475 1.00 22.23 H new ATOM 0 HE2 PHE A 5 -23.734 4.819 -2.755 1.00 22.53 H new ATOM 0 HZ PHE A 5 -25.455 4.667 -1.033 1.00 13.25 H new ATOM 64 N GLY A 6 -19.378 -0.815 -1.398 1.00 53.43 N ATOM 65 CA GLY A 6 -18.369 -1.650 -0.770 1.00 24.12 C ATOM 66 C GLY A 6 -16.973 -1.311 -1.295 1.00 30.31 C ATOM 67 O GLY A 6 -15.988 -1.418 -0.566 1.00 45.30 O ATOM 0 H GLY A 6 -20.139 -1.328 -1.844 1.00 53.43 H new ATOM 0 HA2 GLY A 6 -18.399 -1.512 0.311 1.00 24.12 H new ATOM 0 HA3 GLY A 6 -18.589 -2.700 -0.963 1.00 24.12 H new ATOM 71 N LEU A 7 -16.932 -0.907 -2.556 1.00 34.42 N ATOM 72 CA LEU A 7 -15.672 -0.551 -3.188 1.00 74.51 C ATOM 73 C LEU A 7 -15.111 0.706 -2.522 1.00 44.11 C ATOM 74 O LEU A 7 -13.899 0.919 -2.512 1.00 41.42 O ATOM 75 CB LEU A 7 -15.852 -0.417 -4.702 1.00 22.41 C ATOM 76 CG LEU A 7 -14.856 -1.194 -5.566 1.00 72.31 C ATOM 77 CD1 LEU A 7 -13.422 -0.731 -5.300 1.00 33.43 C ATOM 78 CD2 LEU A 7 -15.018 -2.701 -5.369 1.00 55.31 C ATOM 0 H LEU A 7 -17.751 -0.818 -3.158 1.00 34.42 H new ATOM 0 HA LEU A 7 -14.937 -1.343 -3.046 1.00 74.51 H new ATOM 0 HB2 LEU A 7 -16.859 -0.745 -4.959 1.00 22.41 H new ATOM 0 HB3 LEU A 7 -15.784 0.639 -4.964 1.00 22.41 H new ATOM 0 HG LEU A 7 -15.074 -0.982 -6.613 1.00 72.31 H new ATOM 0 HD11 LEU A 7 -12.734 -1.299 -5.927 1.00 33.43 H new ATOM 0 HD12 LEU A 7 -13.333 0.330 -5.533 1.00 33.43 H new ATOM 0 HD13 LEU A 7 -13.176 -0.894 -4.251 1.00 33.43 H new ATOM 0 HD21 LEU A 7 -14.298 -3.229 -5.994 1.00 55.31 H new ATOM 0 HD22 LEU A 7 -14.843 -2.952 -4.323 1.00 55.31 H new ATOM 0 HD23 LEU A 7 -16.029 -2.998 -5.649 1.00 55.31 H new ATOM 90 N LEU A 8 -16.017 1.506 -1.981 1.00 73.12 N ATOM 91 CA LEU A 8 -15.627 2.737 -1.313 1.00 1.13 C ATOM 92 C LEU A 8 -14.707 2.404 -0.137 1.00 73.51 C ATOM 93 O LEU A 8 -13.690 3.066 0.067 1.00 11.15 O ATOM 94 CB LEU A 8 -16.863 3.547 -0.918 1.00 42.42 C ATOM 95 CG LEU A 8 -16.730 5.068 -1.026 1.00 52.33 C ATOM 96 CD1 LEU A 8 -15.550 5.575 -0.194 1.00 31.41 C ATOM 97 CD2 LEU A 8 -16.634 5.507 -2.488 1.00 44.21 C ATOM 0 H LEU A 8 -17.021 1.326 -1.991 1.00 73.12 H new ATOM 0 HA LEU A 8 -15.060 3.376 -1.990 1.00 1.13 H new ATOM 0 HB2 LEU A 8 -17.697 3.230 -1.544 1.00 42.42 H new ATOM 0 HB3 LEU A 8 -17.124 3.297 0.110 1.00 42.42 H new ATOM 0 HG LEU A 8 -17.632 5.521 -0.614 1.00 52.33 H new ATOM 0 HD11 LEU A 8 -15.477 6.659 -0.288 1.00 31.41 H new ATOM 0 HD12 LEU A 8 -15.703 5.311 0.852 1.00 31.41 H new ATOM 0 HD13 LEU A 8 -14.628 5.117 -0.553 1.00 31.41 H new ATOM 0 HD21 LEU A 8 -16.540 6.592 -2.537 1.00 44.21 H new ATOM 0 HD22 LEU A 8 -15.761 5.046 -2.950 1.00 44.21 H new ATOM 0 HD23 LEU A 8 -17.533 5.196 -3.021 1.00 44.21 H new ATOM 109 N GLY A 9 -15.097 1.379 0.607 1.00 71.51 N ATOM 110 CA GLY A 9 -14.320 0.950 1.757 1.00 62.10 C ATOM 111 C GLY A 9 -13.099 0.139 1.322 1.00 2.23 C ATOM 112 O GLY A 9 -12.004 0.326 1.852 1.00 63.43 O ATOM 0 H GLY A 9 -15.941 0.833 0.435 1.00 71.51 H new ATOM 0 HA2 GLY A 9 -13.998 1.821 2.328 1.00 62.10 H new ATOM 0 HA3 GLY A 9 -14.944 0.348 2.418 1.00 62.10 H new ATOM 116 N PHE A 10 -13.326 -0.745 0.363 1.00 20.22 N ATOM 117 CA PHE A 10 -12.257 -1.586 -0.149 1.00 32.21 C ATOM 118 C PHE A 10 -11.207 -0.751 -0.885 1.00 54.11 C ATOM 119 O PHE A 10 -10.067 -1.183 -1.046 1.00 2.13 O ATOM 120 CB PHE A 10 -12.894 -2.567 -1.137 1.00 44.12 C ATOM 121 CG PHE A 10 -11.887 -3.467 -1.855 1.00 13.32 C ATOM 122 CD1 PHE A 10 -11.910 -3.566 -3.211 1.00 10.32 C ATOM 123 CD2 PHE A 10 -10.969 -4.170 -1.137 1.00 75.32 C ATOM 124 CE1 PHE A 10 -10.976 -4.403 -3.878 1.00 3.01 C ATOM 125 CE2 PHE A 10 -10.035 -5.005 -1.804 1.00 52.43 C ATOM 126 CZ PHE A 10 -10.058 -5.104 -3.161 1.00 41.43 C ATOM 0 H PHE A 10 -14.235 -0.898 -0.074 1.00 20.22 H new ATOM 0 HA PHE A 10 -11.762 -2.101 0.674 1.00 32.21 H new ATOM 0 HB2 PHE A 10 -13.609 -3.193 -0.602 1.00 44.12 H new ATOM 0 HB3 PHE A 10 -13.457 -2.004 -1.881 1.00 44.12 H new ATOM 0 HD1 PHE A 10 -12.638 -3.008 -3.781 1.00 10.32 H new ATOM 0 HD2 PHE A 10 -10.951 -4.092 -0.060 1.00 75.32 H new ATOM 0 HE1 PHE A 10 -10.995 -4.482 -4.955 1.00 3.01 H new ATOM 0 HE2 PHE A 10 -9.306 -5.562 -1.234 1.00 52.43 H new ATOM 0 HZ PHE A 10 -9.347 -5.739 -3.668 1.00 41.43 H new ATOM 136 N LEU A 11 -11.629 0.431 -1.310 1.00 34.34 N ATOM 137 CA LEU A 11 -10.739 1.331 -2.025 1.00 0.42 C ATOM 138 C LEU A 11 -9.578 1.724 -1.111 1.00 65.42 C ATOM 139 O LEU A 11 -8.425 1.741 -1.537 1.00 22.23 O ATOM 140 CB LEU A 11 -11.517 2.525 -2.581 1.00 50.43 C ATOM 141 CG LEU A 11 -10.675 3.690 -3.103 1.00 11.30 C ATOM 142 CD1 LEU A 11 -10.548 3.634 -4.627 1.00 65.14 C ATOM 143 CD2 LEU A 11 -11.236 5.030 -2.623 1.00 25.34 C ATOM 0 H LEU A 11 -12.575 0.786 -1.173 1.00 34.34 H new ATOM 0 HA LEU A 11 -10.307 0.831 -2.892 1.00 0.42 H new ATOM 0 HB2 LEU A 11 -12.155 2.172 -3.391 1.00 50.43 H new ATOM 0 HB3 LEU A 11 -12.175 2.901 -1.798 1.00 50.43 H new ATOM 0 HG LEU A 11 -9.670 3.597 -2.692 1.00 11.30 H new ATOM 0 HD11 LEU A 11 -9.945 4.473 -4.973 1.00 65.14 H new ATOM 0 HD12 LEU A 11 -10.070 2.699 -4.918 1.00 65.14 H new ATOM 0 HD13 LEU A 11 -11.539 3.690 -5.077 1.00 65.14 H new ATOM 0 HD21 LEU A 11 -10.619 5.842 -3.008 1.00 25.34 H new ATOM 0 HD22 LEU A 11 -12.257 5.147 -2.985 1.00 25.34 H new ATOM 0 HD23 LEU A 11 -11.232 5.057 -1.533 1.00 25.34 H new ATOM 155 N ALA A 12 -9.923 2.032 0.131 1.00 60.44 N ATOM 156 CA ALA A 12 -8.923 2.425 1.110 1.00 72.54 C ATOM 157 C ALA A 12 -7.888 1.308 1.253 1.00 32.14 C ATOM 158 O ALA A 12 -6.685 1.565 1.234 1.00 74.35 O ATOM 159 CB ALA A 12 -9.610 2.756 2.437 1.00 21.01 C ATOM 0 H ALA A 12 -10.881 2.017 0.482 1.00 60.44 H new ATOM 0 HA ALA A 12 -8.397 3.322 0.782 1.00 72.54 H new ATOM 0 HB1 ALA A 12 -8.860 3.051 3.171 1.00 21.01 H new ATOM 0 HB2 ALA A 12 -10.314 3.575 2.288 1.00 21.01 H new ATOM 0 HB3 ALA A 12 -10.146 1.878 2.798 1.00 21.01 H new ATOM 165 N ALA A 13 -8.393 0.091 1.391 1.00 11.15 N ATOM 166 CA ALA A 13 -7.528 -1.066 1.535 1.00 4.43 C ATOM 167 C ALA A 13 -6.817 -1.338 0.208 1.00 71.42 C ATOM 168 O ALA A 13 -5.723 -1.896 0.187 1.00 4.54 O ATOM 169 CB ALA A 13 -8.352 -2.265 2.011 1.00 2.11 C ATOM 0 H ALA A 13 -9.391 -0.118 1.406 1.00 11.15 H new ATOM 0 HA ALA A 13 -6.761 -0.878 2.286 1.00 4.43 H new ATOM 0 HB1 ALA A 13 -7.702 -3.133 2.119 1.00 2.11 H new ATOM 0 HB2 ALA A 13 -8.810 -2.033 2.972 1.00 2.11 H new ATOM 0 HB3 ALA A 13 -9.131 -2.484 1.281 1.00 2.11 H new ATOM 289 N GLU A 21 -7.958 -1.457 -9.937 1.00 51.22 N ATOM 290 CA GLU A 21 -8.294 -2.704 -10.603 1.00 64.12 C ATOM 291 C GLU A 21 -9.626 -2.569 -11.342 1.00 71.41 C ATOM 292 O GLU A 21 -9.788 -3.101 -12.439 1.00 4.24 O ATOM 293 CB GLU A 21 -8.334 -3.863 -9.606 1.00 12.44 C ATOM 294 CG GLU A 21 -6.952 -4.115 -9.000 1.00 32.11 C ATOM 295 CD GLU A 21 -6.856 -3.530 -7.590 1.00 31.42 C ATOM 296 OE1 GLU A 21 -6.291 -4.169 -6.691 1.00 51.35 O ATOM 297 OE2 GLU A 21 -7.394 -2.365 -7.446 1.00 12.34 O ATOM 0 HA GLU A 21 -7.517 -2.924 -11.335 1.00 64.12 H new ATOM 0 HB2 GLU A 21 -9.047 -3.640 -8.813 1.00 12.44 H new ATOM 0 HB3 GLU A 21 -8.685 -4.765 -10.106 1.00 12.44 H new ATOM 0 HG2 GLU A 21 -6.756 -5.187 -8.967 1.00 32.11 H new ATOM 0 HG3 GLU A 21 -6.186 -3.670 -9.635 1.00 32.11 H new ATOM 305 N GLN A 22 -10.546 -1.854 -10.712 1.00 54.42 N ATOM 306 CA GLN A 22 -11.860 -1.643 -11.295 1.00 21.44 C ATOM 307 C GLN A 22 -11.739 -0.863 -12.606 1.00 65.41 C ATOM 308 O GLN A 22 -12.359 -1.221 -13.606 1.00 25.13 O ATOM 309 CB GLN A 22 -12.788 -0.925 -10.314 1.00 14.22 C ATOM 310 CG GLN A 22 -14.249 -1.052 -10.749 1.00 40.14 C ATOM 311 CD GLN A 22 -14.744 0.245 -11.392 1.00 64.14 C ATOM 312 OE1 GLN A 22 -14.510 1.339 -10.904 1.00 73.31 O ATOM 313 NE2 GLN A 22 -15.440 0.063 -12.511 1.00 24.34 N ATOM 0 H GLN A 22 -10.407 -1.413 -9.803 1.00 54.42 H new ATOM 0 HA GLN A 22 -12.300 -2.616 -11.512 1.00 21.44 H new ATOM 0 HB2 GLN A 22 -12.664 -1.346 -9.316 1.00 14.22 H new ATOM 0 HB3 GLN A 22 -12.513 0.128 -10.252 1.00 14.22 H new ATOM 0 HG2 GLN A 22 -14.351 -1.875 -11.456 1.00 40.14 H new ATOM 0 HG3 GLN A 22 -14.869 -1.294 -9.886 1.00 40.14 H new ATOM 0 HE21 GLN A 22 -15.599 -0.880 -12.865 1.00 24.34 H new ATOM 0 HE22 GLN A 22 -15.814 0.867 -13.015 1.00 24.34 H new ATOM 322 N GLU A 23 -10.936 0.190 -12.558 1.00 24.14 N ATOM 323 CA GLU A 23 -10.725 1.025 -13.729 1.00 20.41 C ATOM 324 C GLU A 23 -10.210 0.181 -14.897 1.00 54.12 C ATOM 325 O GLU A 23 -10.522 0.460 -16.054 1.00 10.10 O ATOM 326 CB GLU A 23 -9.763 2.173 -13.418 1.00 65.01 C ATOM 327 CG GLU A 23 -10.464 3.275 -12.621 1.00 40.44 C ATOM 328 CD GLU A 23 -11.128 4.289 -13.555 1.00 61.41 C ATOM 329 OE1 GLU A 23 -12.333 4.554 -13.427 1.00 24.10 O ATOM 330 OE2 GLU A 23 -10.346 4.810 -14.439 1.00 45.24 O ATOM 0 H GLU A 23 -10.424 0.484 -11.727 1.00 24.14 H new ATOM 0 HA GLU A 23 -11.681 1.463 -14.015 1.00 20.41 H new ATOM 0 HB2 GLU A 23 -8.911 1.795 -12.852 1.00 65.01 H new ATOM 0 HB3 GLU A 23 -9.370 2.585 -14.348 1.00 65.01 H new ATOM 0 HG2 GLU A 23 -11.214 2.833 -11.965 1.00 40.44 H new ATOM 0 HG3 GLU A 23 -9.741 3.783 -11.982 1.00 40.44 H new ATOM 338 N LEU A 24 -9.432 -0.835 -14.554 1.00 11.43 N ATOM 339 CA LEU A 24 -8.873 -1.722 -15.559 1.00 0.03 C ATOM 340 C LEU A 24 -9.971 -2.648 -16.086 1.00 42.42 C ATOM 341 O LEU A 24 -9.966 -3.018 -17.258 1.00 12.42 O ATOM 342 CB LEU A 24 -7.656 -2.465 -15.002 1.00 73.34 C ATOM 343 CG LEU A 24 -6.348 -1.674 -14.961 1.00 31.23 C ATOM 344 CD1 LEU A 24 -6.618 -0.170 -14.872 1.00 4.41 C ATOM 345 CD2 LEU A 24 -5.446 -2.164 -13.826 1.00 70.40 C ATOM 0 H LEU A 24 -9.176 -1.063 -13.594 1.00 11.43 H new ATOM 0 HA LEU A 24 -8.505 -1.148 -16.410 1.00 0.03 H new ATOM 0 HB2 LEU A 24 -7.889 -2.796 -13.990 1.00 73.34 H new ATOM 0 HB3 LEU A 24 -7.497 -3.361 -15.602 1.00 73.34 H new ATOM 0 HG LEU A 24 -5.814 -1.849 -15.895 1.00 31.23 H new ATOM 0 HD11 LEU A 24 -5.671 0.369 -14.844 1.00 4.41 H new ATOM 0 HD12 LEU A 24 -7.191 0.149 -15.742 1.00 4.41 H new ATOM 0 HD13 LEU A 24 -7.184 0.045 -13.966 1.00 4.41 H new ATOM 0 HD21 LEU A 24 -4.523 -1.585 -13.819 1.00 70.40 H new ATOM 0 HD22 LEU A 24 -5.960 -2.039 -12.873 1.00 70.40 H new ATOM 0 HD23 LEU A 24 -5.212 -3.218 -13.976 1.00 70.40 H new ATOM 357 N LEU A 25 -10.886 -2.994 -15.193 1.00 54.41 N ATOM 358 CA LEU A 25 -11.989 -3.870 -15.551 1.00 24.25 C ATOM 359 C LEU A 25 -12.815 -3.214 -16.659 1.00 75.12 C ATOM 360 O LEU A 25 -13.413 -3.903 -17.484 1.00 20.14 O ATOM 361 CB LEU A 25 -12.806 -4.239 -14.312 1.00 1.13 C ATOM 362 CG LEU A 25 -14.081 -5.045 -14.565 1.00 60.05 C ATOM 363 CD1 LEU A 25 -13.858 -6.531 -14.279 1.00 31.22 C ATOM 364 CD2 LEU A 25 -15.256 -4.478 -13.765 1.00 43.25 C ATOM 0 H LEU A 25 -10.886 -2.683 -14.221 1.00 54.41 H new ATOM 0 HA LEU A 25 -11.613 -4.813 -15.947 1.00 24.25 H new ATOM 0 HB2 LEU A 25 -12.168 -4.809 -13.637 1.00 1.13 H new ATOM 0 HB3 LEU A 25 -13.078 -3.320 -13.794 1.00 1.13 H new ATOM 0 HG LEU A 25 -14.336 -4.956 -15.621 1.00 60.05 H new ATOM 0 HD11 LEU A 25 -14.781 -7.080 -14.467 1.00 31.22 H new ATOM 0 HD12 LEU A 25 -13.070 -6.912 -14.928 1.00 31.22 H new ATOM 0 HD13 LEU A 25 -13.564 -6.661 -13.237 1.00 31.22 H new ATOM 0 HD21 LEU A 25 -16.150 -5.069 -13.963 1.00 43.25 H new ATOM 0 HD22 LEU A 25 -15.024 -4.517 -12.701 1.00 43.25 H new ATOM 0 HD23 LEU A 25 -15.432 -3.444 -14.061 1.00 43.25 H new ATOM 376 N GLU A 26 -12.823 -1.889 -16.642 1.00 75.51 N ATOM 377 CA GLU A 26 -13.567 -1.132 -17.635 1.00 64.34 C ATOM 378 C GLU A 26 -12.903 -1.260 -19.007 1.00 11.54 C ATOM 379 O GLU A 26 -13.586 -1.294 -20.030 1.00 20.35 O ATOM 380 CB GLU A 26 -13.692 0.337 -17.223 1.00 55.44 C ATOM 381 CG GLU A 26 -12.714 1.211 -18.008 1.00 63.54 C ATOM 382 CD GLU A 26 -12.791 2.669 -17.547 1.00 63.13 C ATOM 383 OE1 GLU A 26 -11.850 3.443 -17.777 1.00 73.13 O ATOM 384 OE2 GLU A 26 -13.878 2.990 -16.930 1.00 15.34 O ATOM 0 H GLU A 26 -12.326 -1.320 -15.956 1.00 75.51 H new ATOM 0 HA GLU A 26 -14.573 -1.546 -17.699 1.00 64.34 H new ATOM 0 HB2 GLU A 26 -14.712 0.681 -17.395 1.00 55.44 H new ATOM 0 HB3 GLU A 26 -13.498 0.437 -16.155 1.00 55.44 H new ATOM 0 HG2 GLU A 26 -11.699 0.837 -17.875 1.00 63.54 H new ATOM 0 HG3 GLU A 26 -12.940 1.150 -19.073 1.00 63.54 H new ATOM 392 N LEU A 27 -11.580 -1.331 -18.985 1.00 72.40 N ATOM 393 CA LEU A 27 -10.816 -1.456 -20.215 1.00 33.31 C ATOM 394 C LEU A 27 -10.886 -2.903 -20.709 1.00 64.34 C ATOM 395 O LEU A 27 -10.800 -3.157 -21.909 1.00 14.23 O ATOM 396 CB LEU A 27 -9.390 -0.943 -20.015 1.00 65.34 C ATOM 397 CG LEU A 27 -8.851 -0.013 -21.105 1.00 40.54 C ATOM 398 CD1 LEU A 27 -8.788 -0.731 -22.454 1.00 75.21 C ATOM 399 CD2 LEU A 27 -9.669 1.277 -21.179 1.00 75.20 C ATOM 0 H LEU A 27 -11.017 -1.304 -18.135 1.00 72.40 H new ATOM 0 HA LEU A 27 -11.248 -0.831 -20.996 1.00 33.31 H new ATOM 0 HB2 LEU A 27 -9.345 -0.417 -19.062 1.00 65.34 H new ATOM 0 HB3 LEU A 27 -8.724 -1.802 -19.937 1.00 65.34 H new ATOM 0 HG LEU A 27 -7.831 0.268 -20.842 1.00 40.54 H new ATOM 0 HD11 LEU A 27 -8.402 -0.049 -23.212 1.00 75.21 H new ATOM 0 HD12 LEU A 27 -8.130 -1.596 -22.375 1.00 75.21 H new ATOM 0 HD13 LEU A 27 -9.788 -1.060 -22.738 1.00 75.21 H new ATOM 0 HD21 LEU A 27 -9.265 1.920 -21.961 1.00 75.20 H new ATOM 0 HD22 LEU A 27 -10.707 1.037 -21.407 1.00 75.20 H new ATOM 0 HD23 LEU A 27 -9.618 1.795 -20.221 1.00 75.20 H new ATOM 411 N ASP A 28 -11.040 -3.812 -19.757 1.00 71.11 N ATOM 412 CA ASP A 28 -11.122 -5.226 -20.081 1.00 71.15 C ATOM 413 C ASP A 28 -12.407 -5.491 -20.867 1.00 41.54 C ATOM 414 O ASP A 28 -12.368 -6.068 -21.952 1.00 4.02 O ATOM 415 CB ASP A 28 -11.158 -6.079 -18.812 1.00 43.35 C ATOM 416 CG ASP A 28 -10.756 -7.543 -19.004 1.00 3.14 C ATOM 417 OD1 ASP A 28 -11.611 -8.438 -19.061 1.00 34.15 O ATOM 418 OD2 ASP A 28 -9.486 -7.751 -19.099 1.00 42.44 O ATOM 0 H ASP A 28 -11.110 -3.597 -18.762 1.00 71.11 H new ATOM 0 HA ASP A 28 -10.242 -5.490 -20.668 1.00 71.15 H new ATOM 0 HB2 ASP A 28 -10.495 -5.630 -18.072 1.00 43.35 H new ATOM 0 HB3 ASP A 28 -12.166 -6.046 -18.399 1.00 43.35 H new ATOM 424 N LYS A 29 -13.518 -5.058 -20.286 1.00 2.44 N ATOM 425 CA LYS A 29 -14.812 -5.243 -20.918 1.00 75.10 C ATOM 426 C LYS A 29 -14.802 -4.577 -22.296 1.00 52.03 C ATOM 427 O LYS A 29 -15.407 -5.084 -23.239 1.00 53.31 O ATOM 428 CB LYS A 29 -15.932 -4.744 -20.002 1.00 24.33 C ATOM 429 CG LYS A 29 -15.737 -3.266 -19.654 1.00 75.22 C ATOM 430 CD LYS A 29 -17.066 -2.615 -19.266 1.00 63.24 C ATOM 431 CE LYS A 29 -17.433 -2.938 -17.816 1.00 70.23 C ATOM 432 NZ LYS A 29 -18.595 -2.130 -17.384 1.00 43.41 N ATOM 0 H LYS A 29 -13.547 -4.580 -19.385 1.00 2.44 H new ATOM 0 HA LYS A 29 -15.010 -6.303 -21.077 1.00 75.10 H new ATOM 0 HB2 LYS A 29 -16.896 -4.882 -20.492 1.00 24.33 H new ATOM 0 HB3 LYS A 29 -15.951 -5.337 -19.088 1.00 24.33 H new ATOM 0 HG2 LYS A 29 -15.028 -3.173 -18.831 1.00 75.22 H new ATOM 0 HG3 LYS A 29 -15.306 -2.742 -20.507 1.00 75.22 H new ATOM 0 HD2 LYS A 29 -16.997 -1.535 -19.395 1.00 63.24 H new ATOM 0 HD3 LYS A 29 -17.855 -2.966 -19.931 1.00 63.24 H new ATOM 0 HE2 LYS A 29 -17.665 -3.999 -17.721 1.00 70.23 H new ATOM 0 HE3 LYS A 29 -16.581 -2.738 -17.166 1.00 70.23 H new ATOM 0 HZ1 LYS A 29 -18.831 -2.361 -16.398 1.00 43.41 H new ATOM 0 HZ2 LYS A 29 -18.361 -1.119 -17.456 1.00 43.41 H new ATOM 0 HZ3 LYS A 29 -19.411 -2.341 -17.994 1.00 43.41 H new ATOM 445 N TRP A 30 -14.108 -3.450 -22.368 1.00 50.34 N ATOM 446 CA TRP A 30 -14.012 -2.710 -23.615 1.00 44.25 C ATOM 447 C TRP A 30 -13.281 -3.590 -24.631 1.00 62.45 C ATOM 448 O TRP A 30 -13.860 -3.987 -25.641 1.00 11.42 O ATOM 449 CB TRP A 30 -13.332 -1.357 -23.396 1.00 24.11 C ATOM 450 CG TRP A 30 -13.169 -0.529 -24.673 1.00 21.22 C ATOM 451 CD1 TRP A 30 -14.013 0.380 -25.180 1.00 4.13 C ATOM 452 CD2 TRP A 30 -12.054 -0.573 -25.590 1.00 73.43 C ATOM 453 NE1 TRP A 30 -13.526 0.924 -26.351 1.00 42.00 N ATOM 454 CE2 TRP A 30 -12.298 0.326 -26.608 1.00 61.21 C ATOM 455 CE3 TRP A 30 -10.881 -1.346 -25.559 1.00 54.41 C ATOM 456 CZ2 TRP A 30 -11.412 0.536 -27.673 1.00 74.04 C ATOM 457 CZ3 TRP A 30 -10.006 -1.124 -26.630 1.00 53.22 C ATOM 458 CH2 TRP A 30 -10.236 -0.223 -27.663 1.00 43.23 C ATOM 0 H TRP A 30 -13.607 -3.032 -21.584 1.00 50.34 H new ATOM 0 HA TRP A 30 -15.003 -2.478 -24.005 1.00 44.25 H new ATOM 0 HB2 TRP A 30 -13.913 -0.783 -22.674 1.00 24.11 H new ATOM 0 HB3 TRP A 30 -12.349 -1.523 -22.955 1.00 24.11 H new ATOM 0 HD1 TRP A 30 -14.956 0.653 -24.729 1.00 4.13 H new ATOM 0 HE1 TRP A 30 -13.983 1.634 -26.923 1.00 42.00 H new ATOM 0 HE3 TRP A 30 -10.671 -2.055 -24.772 1.00 54.41 H new ATOM 0 HZ2 TRP A 30 -11.625 1.245 -28.459 1.00 74.04 H new ATOM 0 HZ3 TRP A 30 -9.088 -1.693 -26.655 1.00 53.22 H new ATOM 0 HH2 TRP A 30 -9.510 -0.109 -28.455 1.00 43.23 H new ATOM 469 N ALA A 31 -12.021 -3.865 -24.330 1.00 53.40 N ATOM 470 CA ALA A 31 -11.206 -4.691 -25.205 1.00 24.01 C ATOM 471 C ALA A 31 -11.930 -6.011 -25.474 1.00 34.31 C ATOM 472 O ALA A 31 -11.737 -6.627 -26.522 1.00 70.31 O ATOM 473 CB ALA A 31 -9.829 -4.900 -24.573 1.00 10.22 C ATOM 0 H ALA A 31 -11.544 -3.531 -23.493 1.00 53.40 H new ATOM 0 HA ALA A 31 -11.053 -4.198 -26.165 1.00 24.01 H new ATOM 0 HB1 ALA A 31 -9.218 -5.520 -25.229 1.00 10.22 H new ATOM 0 HB2 ALA A 31 -9.344 -3.934 -24.430 1.00 10.22 H new ATOM 0 HB3 ALA A 31 -9.943 -5.395 -23.609 1.00 10.22 H new ATOM 479 N SER A 32 -12.749 -6.407 -24.512 1.00 52.42 N ATOM 480 CA SER A 32 -13.503 -7.643 -24.632 1.00 52.44 C ATOM 481 C SER A 32 -14.268 -7.663 -25.957 1.00 13.52 C ATOM 482 O SER A 32 -14.450 -8.722 -26.558 1.00 42.24 O ATOM 483 CB SER A 32 -14.471 -7.815 -23.459 1.00 71.31 C ATOM 484 OG SER A 32 -15.790 -7.389 -23.788 1.00 4.31 O ATOM 0 H SER A 32 -12.907 -5.894 -23.645 1.00 52.42 H new ATOM 0 HA SER A 32 -12.799 -8.475 -24.613 1.00 52.44 H new ATOM 0 HB2 SER A 32 -14.493 -8.862 -23.158 1.00 71.31 H new ATOM 0 HB3 SER A 32 -14.109 -7.245 -22.604 1.00 71.31 H new ATOM 0 HG SER A 32 -16.000 -6.566 -23.299 1.00 4.31 H new ATOM 490 N LEU A 33 -14.695 -6.481 -26.375 1.00 63.03 N ATOM 491 CA LEU A 33 -15.435 -6.349 -27.618 1.00 2.00 C ATOM 492 C LEU A 33 -14.647 -7.013 -28.749 1.00 64.44 C ATOM 493 O LEU A 33 -15.232 -7.602 -29.656 1.00 61.24 O ATOM 494 CB LEU A 33 -15.777 -4.882 -27.886 1.00 42.03 C ATOM 495 CG LEU A 33 -14.597 -3.970 -28.230 1.00 32.12 C ATOM 496 CD1 LEU A 33 -14.377 -3.907 -29.743 1.00 74.11 C ATOM 497 CD2 LEU A 33 -14.782 -2.579 -27.620 1.00 43.31 C ATOM 0 H LEU A 33 -14.543 -5.605 -25.875 1.00 63.03 H new ATOM 0 HA LEU A 33 -16.391 -6.867 -27.548 1.00 2.00 H new ATOM 0 HB2 LEU A 33 -16.494 -4.841 -28.706 1.00 42.03 H new ATOM 0 HB3 LEU A 33 -16.277 -4.479 -27.005 1.00 42.03 H new ATOM 0 HG LEU A 33 -13.696 -4.397 -27.790 1.00 32.12 H new ATOM 0 HD11 LEU A 33 -13.533 -3.253 -29.961 1.00 74.11 H new ATOM 0 HD12 LEU A 33 -14.168 -4.907 -30.122 1.00 74.11 H new ATOM 0 HD13 LEU A 33 -15.273 -3.516 -30.225 1.00 74.11 H new ATOM 0 HD21 LEU A 33 -13.930 -1.951 -27.880 1.00 43.31 H new ATOM 0 HD22 LEU A 33 -15.696 -2.130 -28.009 1.00 43.31 H new ATOM 0 HD23 LEU A 33 -14.853 -2.664 -26.536 1.00 43.31 H new ATOM 509 N TRP A 34 -13.330 -6.894 -28.659 1.00 41.25 N ATOM 510 CA TRP A 34 -12.455 -7.475 -29.662 1.00 33.42 C ATOM 511 C TRP A 34 -12.510 -8.996 -29.514 1.00 13.32 C ATOM 512 O TRP A 34 -12.797 -9.708 -30.476 1.00 3.10 O ATOM 513 CB TRP A 34 -11.038 -6.913 -29.546 1.00 2.03 C ATOM 514 CG TRP A 34 -10.911 -5.449 -29.971 1.00 25.42 C ATOM 515 CD1 TRP A 34 -11.227 -4.355 -29.266 1.00 70.25 C ATOM 516 CD2 TRP A 34 -10.417 -4.961 -31.236 1.00 33.42 C ATOM 517 NE1 TRP A 34 -10.975 -3.202 -29.981 1.00 63.30 N ATOM 518 CE2 TRP A 34 -10.467 -3.582 -31.218 1.00 43.24 C ATOM 519 CE3 TRP A 34 -9.946 -5.661 -32.360 1.00 4.22 C ATOM 520 CZ2 TRP A 34 -10.059 -2.785 -32.294 1.00 64.41 C ATOM 521 CZ3 TRP A 34 -9.541 -4.851 -33.427 1.00 31.31 C ATOM 522 CH2 TRP A 34 -9.584 -3.461 -33.424 1.00 34.22 C ATOM 0 H TRP A 34 -12.848 -6.403 -27.906 1.00 41.25 H new ATOM 0 HA TRP A 34 -12.790 -7.211 -30.665 1.00 33.42 H new ATOM 0 HB2 TRP A 34 -10.703 -7.011 -28.513 1.00 2.03 H new ATOM 0 HB3 TRP A 34 -10.368 -7.517 -30.157 1.00 2.03 H new ATOM 0 HD1 TRP A 34 -11.629 -4.373 -28.264 1.00 70.25 H new ATOM 0 HE1 TRP A 34 -11.133 -2.246 -29.661 1.00 63.30 H new ATOM 0 HE3 TRP A 34 -9.900 -6.739 -32.397 1.00 4.22 H new ATOM 0 HZ2 TRP A 34 -10.108 -1.707 -32.254 1.00 64.41 H new ATOM 0 HZ3 TRP A 34 -9.169 -5.340 -34.315 1.00 31.31 H new ATOM 0 HH2 TRP A 34 -9.253 -2.906 -34.289 1.00 34.22 H new ATOM 533 N ASN A 35 -12.231 -9.451 -28.301 1.00 23.04 N ATOM 534 CA ASN A 35 -12.244 -10.875 -28.014 1.00 73.30 C ATOM 535 C ASN A 35 -13.676 -11.315 -27.704 1.00 72.03 C ATOM 536 O ASN A 35 -13.985 -12.505 -27.738 1.00 22.14 O ATOM 537 CB ASN A 35 -11.376 -11.200 -26.797 1.00 42.34 C ATOM 538 CG ASN A 35 -9.950 -10.676 -26.984 1.00 54.33 C ATOM 539 OD1 ASN A 35 -9.136 -11.256 -27.684 1.00 5.31 O ATOM 540 ND2 ASN A 35 -9.696 -9.552 -26.322 1.00 62.23 N ATOM 0 H ASN A 35 -11.995 -8.858 -27.506 1.00 23.04 H new ATOM 0 HA ASN A 35 -11.852 -11.398 -28.886 1.00 73.30 H new ATOM 0 HB2 ASN A 35 -11.816 -10.757 -25.904 1.00 42.34 H new ATOM 0 HB3 ASN A 35 -11.353 -12.278 -26.640 1.00 42.34 H new ATOM 0 HD21 ASN A 35 -8.773 -9.122 -26.382 1.00 62.23 H new ATOM 0 HD22 ASN A 35 -10.424 -9.119 -25.754 1.00 62.23 H new