USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=2 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= -0.0418 K(o=-0.042,f=-1.5!) USER MOD Single : A 29 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0518) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -21.031 1.407 -2.753 1.00 5.43 N ATOM 45 CA PHE A 5 -20.482 2.143 -1.626 1.00 73.42 C ATOM 46 C PHE A 5 -19.344 1.364 -0.963 1.00 52.44 C ATOM 47 O PHE A 5 -18.364 1.953 -0.512 1.00 70.32 O ATOM 48 CB PHE A 5 -21.616 2.325 -0.616 1.00 73.44 C ATOM 49 CG PHE A 5 -21.636 3.700 0.056 1.00 33.52 C ATOM 50 CD1 PHE A 5 -21.532 3.798 1.408 1.00 74.12 C ATOM 51 CD2 PHE A 5 -21.759 4.824 -0.700 1.00 34.23 C ATOM 52 CE1 PHE A 5 -21.551 5.074 2.031 1.00 0.32 C ATOM 53 CE2 PHE A 5 -21.777 6.101 -0.077 1.00 50.22 C ATOM 54 CZ PHE A 5 -21.673 6.198 1.276 1.00 30.44 C ATOM 0 HA PHE A 5 -20.082 3.098 -1.965 1.00 73.42 H new ATOM 0 HB2 PHE A 5 -22.568 2.165 -1.122 1.00 73.44 H new ATOM 0 HB3 PHE A 5 -21.531 1.557 0.153 1.00 73.44 H new ATOM 0 HD1 PHE A 5 -21.435 2.905 2.008 1.00 74.12 H new ATOM 0 HD2 PHE A 5 -21.843 4.746 -1.774 1.00 34.23 H new ATOM 0 HE1 PHE A 5 -21.468 5.152 3.105 1.00 0.32 H new ATOM 0 HE2 PHE A 5 -21.873 6.994 -0.677 1.00 50.22 H new ATOM 0 HZ PHE A 5 -21.687 7.168 1.750 1.00 30.44 H new ATOM 64 N GLY A 6 -19.515 0.050 -0.925 1.00 5.35 N ATOM 65 CA GLY A 6 -18.515 -0.816 -0.324 1.00 0.35 C ATOM 66 C GLY A 6 -17.250 -0.872 -1.184 1.00 3.31 C ATOM 67 O GLY A 6 -16.144 -1.004 -0.660 1.00 75.35 O ATOM 0 H GLY A 6 -20.330 -0.435 -1.300 1.00 5.35 H new ATOM 0 HA2 GLY A 6 -18.266 -0.452 0.673 1.00 0.35 H new ATOM 0 HA3 GLY A 6 -18.923 -1.820 -0.204 1.00 0.35 H new ATOM 71 N LEU A 7 -17.455 -0.768 -2.489 1.00 3.20 N ATOM 72 CA LEU A 7 -16.345 -0.806 -3.426 1.00 62.01 C ATOM 73 C LEU A 7 -15.319 0.261 -3.036 1.00 13.04 C ATOM 74 O LEU A 7 -14.114 0.018 -3.094 1.00 1.32 O ATOM 75 CB LEU A 7 -16.852 -0.675 -4.863 1.00 63.31 C ATOM 76 CG LEU A 7 -15.961 -1.283 -5.948 1.00 52.04 C ATOM 77 CD1 LEU A 7 -14.592 -0.601 -5.978 1.00 34.31 C ATOM 78 CD2 LEU A 7 -15.842 -2.799 -5.773 1.00 41.34 C ATOM 0 H LEU A 7 -18.373 -0.657 -2.919 1.00 3.20 H new ATOM 0 HA LEU A 7 -15.838 -1.770 -3.378 1.00 62.01 H new ATOM 0 HB2 LEU A 7 -17.835 -1.142 -4.924 1.00 63.31 H new ATOM 0 HB3 LEU A 7 -16.988 0.384 -5.084 1.00 63.31 H new ATOM 0 HG LEU A 7 -16.431 -1.106 -6.916 1.00 52.04 H new ATOM 0 HD11 LEU A 7 -13.978 -1.052 -6.758 1.00 34.31 H new ATOM 0 HD12 LEU A 7 -14.719 0.462 -6.185 1.00 34.31 H new ATOM 0 HD13 LEU A 7 -14.102 -0.726 -5.013 1.00 34.31 H new ATOM 0 HD21 LEU A 7 -15.204 -3.207 -6.557 1.00 41.34 H new ATOM 0 HD22 LEU A 7 -15.406 -3.020 -4.799 1.00 41.34 H new ATOM 0 HD23 LEU A 7 -16.831 -3.252 -5.839 1.00 41.34 H new ATOM 90 N LEU A 8 -15.833 1.418 -2.649 1.00 64.22 N ATOM 91 CA LEU A 8 -14.976 2.522 -2.250 1.00 53.11 C ATOM 92 C LEU A 8 -14.091 2.079 -1.084 1.00 64.03 C ATOM 93 O LEU A 8 -12.897 2.372 -1.060 1.00 1.33 O ATOM 94 CB LEU A 8 -15.813 3.767 -1.949 1.00 21.40 C ATOM 95 CG LEU A 8 -15.056 5.097 -1.941 1.00 71.52 C ATOM 96 CD1 LEU A 8 -15.053 5.735 -3.332 1.00 43.43 C ATOM 97 CD2 LEU A 8 -15.621 6.043 -0.879 1.00 61.12 C ATOM 0 H LEU A 8 -16.833 1.616 -2.603 1.00 64.22 H new ATOM 0 HA LEU A 8 -14.311 2.803 -3.066 1.00 53.11 H new ATOM 0 HB2 LEU A 8 -16.612 3.831 -2.687 1.00 21.40 H new ATOM 0 HB3 LEU A 8 -16.287 3.636 -0.976 1.00 21.40 H new ATOM 0 HG LEU A 8 -14.018 4.897 -1.676 1.00 71.52 H new ATOM 0 HD11 LEU A 8 -14.509 6.679 -3.298 1.00 43.43 H new ATOM 0 HD12 LEU A 8 -14.569 5.062 -4.040 1.00 43.43 H new ATOM 0 HD13 LEU A 8 -16.079 5.919 -3.650 1.00 43.43 H new ATOM 0 HD21 LEU A 8 -15.065 6.981 -0.894 1.00 61.12 H new ATOM 0 HD22 LEU A 8 -16.672 6.241 -1.090 1.00 61.12 H new ATOM 0 HD23 LEU A 8 -15.529 5.583 0.105 1.00 61.12 H new ATOM 109 N GLY A 9 -14.712 1.382 -0.143 1.00 11.13 N ATOM 110 CA GLY A 9 -13.995 0.896 1.024 1.00 11.14 C ATOM 111 C GLY A 9 -12.945 -0.146 0.628 1.00 53.14 C ATOM 112 O GLY A 9 -11.797 -0.070 1.060 1.00 12.00 O ATOM 0 H GLY A 9 -15.703 1.142 -0.165 1.00 11.13 H new ATOM 0 HA2 GLY A 9 -13.511 1.730 1.532 1.00 11.14 H new ATOM 0 HA3 GLY A 9 -14.699 0.458 1.731 1.00 11.14 H new ATOM 116 N PHE A 10 -13.379 -1.095 -0.189 1.00 62.33 N ATOM 117 CA PHE A 10 -12.492 -2.150 -0.647 1.00 33.12 C ATOM 118 C PHE A 10 -11.336 -1.577 -1.470 1.00 72.31 C ATOM 119 O PHE A 10 -10.236 -2.126 -1.468 1.00 13.21 O ATOM 120 CB PHE A 10 -13.323 -3.078 -1.536 1.00 4.02 C ATOM 121 CG PHE A 10 -12.494 -3.896 -2.529 1.00 4.40 C ATOM 122 CD1 PHE A 10 -12.502 -3.574 -3.850 1.00 21.42 C ATOM 123 CD2 PHE A 10 -11.748 -4.945 -2.089 1.00 15.52 C ATOM 124 CE1 PHE A 10 -11.733 -4.332 -4.771 1.00 5.45 C ATOM 125 CE2 PHE A 10 -10.979 -5.704 -3.010 1.00 11.24 C ATOM 126 CZ PHE A 10 -10.987 -5.382 -4.332 1.00 55.44 C ATOM 0 H PHE A 10 -14.333 -1.155 -0.545 1.00 62.33 H new ATOM 0 HA PHE A 10 -12.068 -2.676 0.208 1.00 33.12 H new ATOM 0 HB2 PHE A 10 -13.889 -3.761 -0.902 1.00 4.02 H new ATOM 0 HB3 PHE A 10 -14.048 -2.481 -2.089 1.00 4.02 H new ATOM 0 HD1 PHE A 10 -13.094 -2.741 -4.199 1.00 21.42 H new ATOM 0 HD2 PHE A 10 -11.741 -5.200 -1.040 1.00 15.52 H new ATOM 0 HE1 PHE A 10 -11.740 -4.076 -5.820 1.00 5.45 H new ATOM 0 HE2 PHE A 10 -10.387 -6.537 -2.661 1.00 11.24 H new ATOM 0 HZ PHE A 10 -10.402 -5.959 -5.032 1.00 55.44 H new ATOM 136 N LEU A 11 -11.626 -0.479 -2.152 1.00 24.40 N ATOM 137 CA LEU A 11 -10.624 0.176 -2.977 1.00 63.23 C ATOM 138 C LEU A 11 -9.601 0.870 -2.075 1.00 35.31 C ATOM 139 O LEU A 11 -8.414 0.912 -2.394 1.00 2.44 O ATOM 140 CB LEU A 11 -11.290 1.113 -3.986 1.00 74.13 C ATOM 141 CG LEU A 11 -10.422 1.554 -5.166 1.00 3.25 C ATOM 142 CD1 LEU A 11 -10.837 0.835 -6.452 1.00 63.04 C ATOM 143 CD2 LEU A 11 -10.447 3.076 -5.327 1.00 10.31 C ATOM 0 H LEU A 11 -12.540 -0.026 -2.151 1.00 24.40 H new ATOM 0 HA LEU A 11 -10.080 -0.559 -3.570 1.00 63.23 H new ATOM 0 HB2 LEU A 11 -12.179 0.619 -4.379 1.00 74.13 H new ATOM 0 HB3 LEU A 11 -11.628 2.004 -3.456 1.00 74.13 H new ATOM 0 HG LEU A 11 -9.391 1.269 -4.956 1.00 3.25 H new ATOM 0 HD11 LEU A 11 -10.204 1.167 -7.275 1.00 63.04 H new ATOM 0 HD12 LEU A 11 -10.725 -0.241 -6.319 1.00 63.04 H new ATOM 0 HD13 LEU A 11 -11.878 1.066 -6.679 1.00 63.04 H new ATOM 0 HD21 LEU A 11 -9.822 3.363 -6.173 1.00 10.31 H new ATOM 0 HD22 LEU A 11 -11.471 3.406 -5.504 1.00 10.31 H new ATOM 0 HD23 LEU A 11 -10.066 3.544 -4.419 1.00 10.31 H new ATOM 155 N ALA A 12 -10.099 1.398 -0.967 1.00 72.40 N ATOM 156 CA ALA A 12 -9.244 2.089 -0.016 1.00 32.32 C ATOM 157 C ALA A 12 -8.286 1.083 0.625 1.00 31.52 C ATOM 158 O ALA A 12 -7.244 1.465 1.157 1.00 55.32 O ATOM 159 CB ALA A 12 -10.109 2.812 1.018 1.00 1.23 C ATOM 0 H ALA A 12 -11.084 1.361 -0.706 1.00 72.40 H new ATOM 0 HA ALA A 12 -8.641 2.844 -0.520 1.00 32.32 H new ATOM 0 HB1 ALA A 12 -9.467 3.330 1.731 1.00 1.23 H new ATOM 0 HB2 ALA A 12 -10.750 3.536 0.514 1.00 1.23 H new ATOM 0 HB3 ALA A 12 -10.727 2.086 1.547 1.00 1.23 H new ATOM 165 N ALA A 13 -8.673 -0.182 0.554 1.00 4.32 N ATOM 166 CA ALA A 13 -7.862 -1.246 1.122 1.00 21.14 C ATOM 167 C ALA A 13 -6.470 -1.215 0.485 1.00 71.03 C ATOM 168 O ALA A 13 -5.508 -1.715 1.064 1.00 43.12 O ATOM 169 CB ALA A 13 -8.565 -2.589 0.920 1.00 54.00 C ATOM 0 H ALA A 13 -9.537 -0.494 0.112 1.00 4.32 H new ATOM 0 HA ALA A 13 -7.738 -1.102 2.195 1.00 21.14 H new ATOM 0 HB1 ALA A 13 -7.956 -3.386 1.346 1.00 54.00 H new ATOM 0 HB2 ALA A 13 -9.536 -2.570 1.415 1.00 54.00 H new ATOM 0 HB3 ALA A 13 -8.705 -2.770 -0.146 1.00 54.00 H new ATOM 289 N GLU A 21 0.782 -11.308 -6.623 1.00 54.13 N ATOM 290 CA GLU A 21 0.382 -11.408 -8.017 1.00 71.52 C ATOM 291 C GLU A 21 -1.006 -10.794 -8.216 1.00 41.42 C ATOM 292 O GLU A 21 -1.253 -10.119 -9.214 1.00 2.03 O ATOM 293 CB GLU A 21 0.413 -12.861 -8.494 1.00 41.34 C ATOM 294 CG GLU A 21 1.852 -13.353 -8.660 1.00 53.44 C ATOM 295 CD GLU A 21 2.332 -14.079 -7.402 1.00 41.45 C ATOM 296 OE1 GLU A 21 1.507 -14.569 -6.616 1.00 5.42 O ATOM 297 OE2 GLU A 21 3.612 -14.126 -7.254 1.00 64.10 O ATOM 0 HA GLU A 21 1.096 -10.848 -8.621 1.00 71.52 H new ATOM 0 HB2 GLU A 21 -0.111 -13.494 -7.778 1.00 41.34 H new ATOM 0 HB3 GLU A 21 -0.116 -12.947 -9.443 1.00 41.34 H new ATOM 0 HG2 GLU A 21 1.914 -14.023 -9.517 1.00 53.44 H new ATOM 0 HG3 GLU A 21 2.507 -12.507 -8.869 1.00 53.44 H new ATOM 305 N GLN A 22 -1.876 -11.051 -7.250 1.00 11.34 N ATOM 306 CA GLN A 22 -3.232 -10.534 -7.307 1.00 72.41 C ATOM 307 C GLN A 22 -3.216 -9.003 -7.305 1.00 41.32 C ATOM 308 O GLN A 22 -3.940 -8.371 -8.072 1.00 5.14 O ATOM 309 CB GLN A 22 -4.075 -11.075 -6.150 1.00 22.14 C ATOM 310 CG GLN A 22 -5.371 -11.704 -6.664 1.00 42.13 C ATOM 311 CD GLN A 22 -6.420 -11.783 -5.552 1.00 62.12 C ATOM 312 OE1 GLN A 22 -6.194 -11.384 -4.422 1.00 43.34 O ATOM 313 NE2 GLN A 22 -7.576 -12.318 -5.935 1.00 32.44 N ATOM 0 H GLN A 22 -1.668 -11.611 -6.423 1.00 11.34 H new ATOM 0 HA GLN A 22 -3.691 -10.873 -8.236 1.00 72.41 H new ATOM 0 HB2 GLN A 22 -3.502 -11.817 -5.594 1.00 22.14 H new ATOM 0 HB3 GLN A 22 -4.309 -10.267 -5.457 1.00 22.14 H new ATOM 0 HG2 GLN A 22 -5.760 -11.116 -7.495 1.00 42.13 H new ATOM 0 HG3 GLN A 22 -5.167 -12.703 -7.048 1.00 42.13 H new ATOM 0 HE21 GLN A 22 -7.699 -12.632 -6.898 1.00 32.44 H new ATOM 0 HE22 GLN A 22 -8.340 -12.414 -5.266 1.00 32.44 H new ATOM 322 N GLU A 23 -2.384 -8.453 -6.434 1.00 62.21 N ATOM 323 CA GLU A 23 -2.264 -7.009 -6.321 1.00 14.14 C ATOM 324 C GLU A 23 -1.880 -6.403 -7.673 1.00 63.52 C ATOM 325 O GLU A 23 -2.252 -5.270 -7.976 1.00 53.24 O ATOM 326 CB GLU A 23 -1.252 -6.625 -5.240 1.00 41.12 C ATOM 327 CG GLU A 23 -1.819 -6.882 -3.842 1.00 34.02 C ATOM 328 CD GLU A 23 -2.785 -5.771 -3.430 1.00 73.42 C ATOM 329 OE1 GLU A 23 -3.995 -6.014 -3.310 1.00 42.34 O ATOM 330 OE2 GLU A 23 -2.240 -4.619 -3.231 1.00 31.33 O ATOM 0 H GLU A 23 -1.786 -8.981 -5.799 1.00 62.21 H new ATOM 0 HA GLU A 23 -3.232 -6.605 -6.024 1.00 14.14 H new ATOM 0 HB2 GLU A 23 -0.335 -7.198 -5.375 1.00 41.12 H new ATOM 0 HB3 GLU A 23 -0.988 -5.572 -5.341 1.00 41.12 H new ATOM 0 HG2 GLU A 23 -2.335 -7.842 -3.826 1.00 34.02 H new ATOM 0 HG3 GLU A 23 -1.004 -6.946 -3.121 1.00 34.02 H new ATOM 338 N LEU A 24 -1.140 -7.182 -8.447 1.00 71.14 N ATOM 339 CA LEU A 24 -0.702 -6.735 -9.758 1.00 52.42 C ATOM 340 C LEU A 24 -1.894 -6.735 -10.717 1.00 11.24 C ATOM 341 O LEU A 24 -2.056 -5.811 -11.512 1.00 30.12 O ATOM 342 CB LEU A 24 0.478 -7.578 -10.245 1.00 41.22 C ATOM 343 CG LEU A 24 1.871 -7.045 -9.902 1.00 61.21 C ATOM 344 CD1 LEU A 24 2.142 -5.720 -10.619 1.00 42.20 C ATOM 345 CD2 LEU A 24 2.055 -6.924 -8.387 1.00 54.31 C ATOM 0 H LEU A 24 -0.832 -8.120 -8.192 1.00 71.14 H new ATOM 0 HA LEU A 24 -0.333 -5.711 -9.707 1.00 52.42 H new ATOM 0 HB2 LEU A 24 0.381 -8.579 -9.826 1.00 41.22 H new ATOM 0 HB3 LEU A 24 0.405 -7.677 -11.328 1.00 41.22 H new ATOM 0 HG LEU A 24 2.609 -7.763 -10.260 1.00 61.21 H new ATOM 0 HD11 LEU A 24 3.138 -5.362 -10.359 1.00 42.20 H new ATOM 0 HD12 LEU A 24 2.081 -5.870 -11.697 1.00 42.20 H new ATOM 0 HD13 LEU A 24 1.400 -4.982 -10.313 1.00 42.20 H new ATOM 0 HD21 LEU A 24 3.053 -6.543 -8.171 1.00 54.31 H new ATOM 0 HD22 LEU A 24 1.310 -6.238 -7.984 1.00 54.31 H new ATOM 0 HD23 LEU A 24 1.933 -7.904 -7.926 1.00 54.31 H new ATOM 357 N LEU A 25 -2.700 -7.782 -10.610 1.00 65.21 N ATOM 358 CA LEU A 25 -3.871 -7.914 -11.457 1.00 73.24 C ATOM 359 C LEU A 25 -4.812 -6.733 -11.207 1.00 34.34 C ATOM 360 O LEU A 25 -5.569 -6.339 -12.094 1.00 14.34 O ATOM 361 CB LEU A 25 -4.532 -9.279 -11.251 1.00 2.22 C ATOM 362 CG LEU A 25 -6.032 -9.350 -11.541 1.00 12.31 C ATOM 363 CD1 LEU A 25 -6.356 -10.524 -12.466 1.00 34.22 C ATOM 364 CD2 LEU A 25 -6.839 -9.405 -10.242 1.00 33.50 C ATOM 0 H LEU A 25 -2.564 -8.547 -9.949 1.00 65.21 H new ATOM 0 HA LEU A 25 -3.585 -7.879 -12.508 1.00 73.24 H new ATOM 0 HB2 LEU A 25 -4.025 -10.005 -11.886 1.00 2.22 H new ATOM 0 HB3 LEU A 25 -4.367 -9.588 -10.219 1.00 2.22 H new ATOM 0 HG LEU A 25 -6.323 -8.438 -12.063 1.00 12.31 H new ATOM 0 HD11 LEU A 25 -7.429 -10.552 -12.656 1.00 34.22 H new ATOM 0 HD12 LEU A 25 -5.823 -10.402 -13.409 1.00 34.22 H new ATOM 0 HD13 LEU A 25 -6.047 -11.456 -11.993 1.00 34.22 H new ATOM 0 HD21 LEU A 25 -7.902 -9.455 -10.476 1.00 33.50 H new ATOM 0 HD22 LEU A 25 -6.551 -10.288 -9.672 1.00 33.50 H new ATOM 0 HD23 LEU A 25 -6.639 -8.511 -9.651 1.00 33.50 H new ATOM 376 N GLU A 26 -4.732 -6.200 -9.997 1.00 54.34 N ATOM 377 CA GLU A 26 -5.567 -5.073 -9.621 1.00 63.44 C ATOM 378 C GLU A 26 -5.133 -3.815 -10.375 1.00 35.33 C ATOM 379 O GLU A 26 -5.958 -2.958 -10.689 1.00 43.11 O ATOM 380 CB GLU A 26 -5.529 -4.843 -8.108 1.00 14.40 C ATOM 381 CG GLU A 26 -4.691 -3.612 -7.760 1.00 23.40 C ATOM 382 CD GLU A 26 -5.473 -2.324 -8.024 1.00 61.42 C ATOM 383 OE1 GLU A 26 -6.680 -2.264 -7.746 1.00 73.20 O ATOM 384 OE2 GLU A 26 -4.782 -1.361 -8.534 1.00 35.20 O ATOM 0 H GLU A 26 -4.102 -6.528 -9.265 1.00 54.34 H new ATOM 0 HA GLU A 26 -6.596 -5.302 -9.896 1.00 63.44 H new ATOM 0 HB2 GLU A 26 -6.544 -4.715 -7.731 1.00 14.40 H new ATOM 0 HB3 GLU A 26 -5.114 -5.721 -7.614 1.00 14.40 H new ATOM 0 HG2 GLU A 26 -4.395 -3.654 -6.712 1.00 23.40 H new ATOM 0 HG3 GLU A 26 -3.775 -3.613 -8.350 1.00 23.40 H new ATOM 392 N LEU A 27 -3.838 -3.744 -10.647 1.00 63.42 N ATOM 393 CA LEU A 27 -3.284 -2.605 -11.360 1.00 11.01 C ATOM 394 C LEU A 27 -3.539 -2.774 -12.859 1.00 4.54 C ATOM 395 O LEU A 27 -3.676 -1.791 -13.585 1.00 4.00 O ATOM 396 CB LEU A 27 -1.808 -2.417 -11.004 1.00 34.41 C ATOM 397 CG LEU A 27 -1.352 -0.975 -10.772 1.00 54.24 C ATOM 398 CD1 LEU A 27 -1.745 -0.080 -11.949 1.00 62.24 C ATOM 399 CD2 LEU A 27 -1.886 -0.439 -9.441 1.00 21.04 C ATOM 0 H LEU A 27 -3.156 -4.457 -10.387 1.00 63.42 H new ATOM 0 HA LEU A 27 -3.781 -1.685 -11.054 1.00 11.01 H new ATOM 0 HB2 LEU A 27 -1.596 -2.993 -10.104 1.00 34.41 H new ATOM 0 HB3 LEU A 27 -1.204 -2.843 -11.805 1.00 34.41 H new ATOM 0 HG LEU A 27 -0.264 -0.966 -10.710 1.00 54.24 H new ATOM 0 HD11 LEU A 27 -1.409 0.939 -11.759 1.00 62.24 H new ATOM 0 HD12 LEU A 27 -1.278 -0.452 -12.861 1.00 62.24 H new ATOM 0 HD13 LEU A 27 -2.829 -0.089 -12.067 1.00 62.24 H new ATOM 0 HD21 LEU A 27 -1.548 0.588 -9.300 1.00 21.04 H new ATOM 0 HD22 LEU A 27 -2.976 -0.464 -9.450 1.00 21.04 H new ATOM 0 HD23 LEU A 27 -1.515 -1.058 -8.624 1.00 21.04 H new ATOM 411 N ASP A 28 -3.593 -4.030 -13.279 1.00 11.30 N ATOM 412 CA ASP A 28 -3.828 -4.342 -14.679 1.00 72.44 C ATOM 413 C ASP A 28 -5.254 -3.932 -15.055 1.00 12.42 C ATOM 414 O ASP A 28 -5.456 -3.179 -16.007 1.00 64.25 O ATOM 415 CB ASP A 28 -3.682 -5.841 -14.942 1.00 53.44 C ATOM 416 CG ASP A 28 -2.383 -6.253 -15.637 1.00 44.24 C ATOM 417 OD1 ASP A 28 -1.282 -5.884 -15.201 1.00 0.33 O ATOM 418 OD2 ASP A 28 -2.534 -6.993 -16.682 1.00 14.23 O ATOM 0 H ASP A 28 -3.478 -4.843 -12.674 1.00 11.30 H new ATOM 0 HA ASP A 28 -3.093 -3.799 -15.274 1.00 72.44 H new ATOM 0 HB2 ASP A 28 -3.751 -6.370 -13.991 1.00 53.44 H new ATOM 0 HB3 ASP A 28 -4.523 -6.171 -15.552 1.00 53.44 H new ATOM 424 N LYS A 29 -6.205 -4.446 -14.289 1.00 12.42 N ATOM 425 CA LYS A 29 -7.605 -4.145 -14.530 1.00 71.41 C ATOM 426 C LYS A 29 -7.828 -2.637 -14.390 1.00 52.41 C ATOM 427 O LYS A 29 -8.625 -2.053 -15.124 1.00 0.34 O ATOM 428 CB LYS A 29 -8.500 -4.986 -13.618 1.00 50.21 C ATOM 429 CG LYS A 29 -8.566 -4.388 -12.211 1.00 32.43 C ATOM 430 CD LYS A 29 -9.099 -5.409 -11.206 1.00 42.23 C ATOM 431 CE LYS A 29 -10.605 -5.616 -11.379 1.00 61.35 C ATOM 432 NZ LYS A 29 -11.354 -4.474 -10.806 1.00 13.32 N ATOM 0 H LYS A 29 -6.033 -5.070 -13.500 1.00 12.42 H new ATOM 0 HA LYS A 29 -7.883 -4.417 -15.548 1.00 71.41 H new ATOM 0 HB2 LYS A 29 -9.503 -5.044 -14.040 1.00 50.21 H new ATOM 0 HB3 LYS A 29 -8.117 -6.005 -13.566 1.00 50.21 H new ATOM 0 HG2 LYS A 29 -7.573 -4.056 -11.906 1.00 32.43 H new ATOM 0 HG3 LYS A 29 -9.209 -3.508 -12.216 1.00 32.43 H new ATOM 0 HD2 LYS A 29 -8.581 -6.359 -11.338 1.00 42.23 H new ATOM 0 HD3 LYS A 29 -8.889 -5.069 -10.192 1.00 42.23 H new ATOM 0 HE2 LYS A 29 -10.844 -5.722 -12.437 1.00 61.35 H new ATOM 0 HE3 LYS A 29 -10.910 -6.541 -10.889 1.00 61.35 H new ATOM 0 HZ1 LYS A 29 -12.368 -4.703 -10.777 1.00 13.32 H new ATOM 0 HZ2 LYS A 29 -11.014 -4.285 -9.841 1.00 13.32 H new ATOM 0 HZ3 LYS A 29 -11.206 -3.631 -11.396 1.00 13.32 H new ATOM 445 N TRP A 30 -7.111 -2.051 -13.443 1.00 51.11 N ATOM 446 CA TRP A 30 -7.222 -0.623 -13.198 1.00 65.41 C ATOM 447 C TRP A 30 -6.787 0.111 -14.468 1.00 15.33 C ATOM 448 O TRP A 30 -7.591 0.792 -15.102 1.00 41.33 O ATOM 449 CB TRP A 30 -6.411 -0.214 -11.965 1.00 53.10 C ATOM 450 CG TRP A 30 -6.456 1.284 -11.660 1.00 71.42 C ATOM 451 CD1 TRP A 30 -7.317 1.939 -10.868 1.00 34.45 C ATOM 452 CD2 TRP A 30 -5.563 2.294 -12.176 1.00 61.30 C ATOM 453 NE1 TRP A 30 -7.045 3.292 -10.837 1.00 65.42 N ATOM 454 CE2 TRP A 30 -5.945 3.514 -11.657 1.00 61.41 C ATOM 455 CE3 TRP A 30 -4.469 2.179 -13.051 1.00 32.23 C ATOM 456 CZ2 TRP A 30 -5.286 4.713 -11.955 1.00 70.31 C ATOM 457 CZ3 TRP A 30 -3.822 3.387 -13.340 1.00 44.11 C ATOM 458 CH2 TRP A 30 -4.194 4.624 -12.826 1.00 25.15 C ATOM 0 H TRP A 30 -6.451 -2.538 -12.837 1.00 51.11 H new ATOM 0 HA TRP A 30 -8.253 -0.350 -12.974 1.00 65.41 H new ATOM 0 HB2 TRP A 30 -6.784 -0.762 -11.100 1.00 53.10 H new ATOM 0 HB3 TRP A 30 -5.373 -0.514 -12.110 1.00 53.10 H new ATOM 0 HD1 TRP A 30 -8.122 1.468 -10.323 1.00 34.45 H new ATOM 0 HE1 TRP A 30 -7.557 3.999 -10.309 1.00 65.42 H new ATOM 0 HE3 TRP A 30 -4.152 1.234 -13.467 1.00 32.23 H new ATOM 0 HZ2 TRP A 30 -5.603 5.656 -11.535 1.00 70.31 H new ATOM 0 HZ3 TRP A 30 -2.975 3.355 -14.009 1.00 44.11 H new ATOM 0 HH2 TRP A 30 -3.643 5.512 -13.098 1.00 25.15 H new ATOM 469 N ALA A 31 -5.515 -0.055 -14.803 1.00 73.12 N ATOM 470 CA ALA A 31 -4.965 0.583 -15.987 1.00 52.00 C ATOM 471 C ALA A 31 -5.817 0.214 -17.203 1.00 2.22 C ATOM 472 O ALA A 31 -5.894 0.976 -18.165 1.00 54.32 O ATOM 473 CB ALA A 31 -3.500 0.172 -16.154 1.00 52.32 C ATOM 0 H ALA A 31 -4.851 -0.621 -14.276 1.00 73.12 H new ATOM 0 HA ALA A 31 -4.990 1.668 -15.885 1.00 52.00 H new ATOM 0 HB1 ALA A 31 -3.087 0.650 -17.042 1.00 52.32 H new ATOM 0 HB2 ALA A 31 -2.933 0.483 -15.277 1.00 52.32 H new ATOM 0 HB3 ALA A 31 -3.436 -0.911 -16.262 1.00 52.32 H new ATOM 479 N SER A 32 -6.434 -0.956 -17.120 1.00 35.12 N ATOM 480 CA SER A 32 -7.277 -1.436 -18.201 1.00 75.42 C ATOM 481 C SER A 32 -8.309 -0.368 -18.574 1.00 2.34 C ATOM 482 O SER A 32 -8.703 -0.260 -19.735 1.00 43.53 O ATOM 483 CB SER A 32 -7.978 -2.740 -17.817 1.00 1.22 C ATOM 484 OG SER A 32 -8.296 -3.533 -18.958 1.00 64.32 O ATOM 0 H SER A 32 -6.367 -1.585 -16.320 1.00 35.12 H new ATOM 0 HA SER A 32 -6.643 -1.637 -19.065 1.00 75.42 H new ATOM 0 HB2 SER A 32 -7.337 -3.312 -17.146 1.00 1.22 H new ATOM 0 HB3 SER A 32 -8.892 -2.512 -17.268 1.00 1.22 H new ATOM 0 HG SER A 32 -8.741 -4.357 -18.670 1.00 64.32 H new ATOM 490 N LEU A 33 -8.715 0.392 -17.569 1.00 11.31 N ATOM 491 CA LEU A 33 -9.693 1.447 -17.776 1.00 63.13 C ATOM 492 C LEU A 33 -9.226 2.352 -18.917 1.00 5.03 C ATOM 493 O LEU A 33 -10.039 2.848 -19.695 1.00 12.24 O ATOM 494 CB LEU A 33 -9.960 2.194 -16.468 1.00 14.31 C ATOM 495 CG LEU A 33 -8.806 3.043 -15.932 1.00 2.25 C ATOM 496 CD1 LEU A 33 -8.884 4.474 -16.467 1.00 22.33 C ATOM 497 CD2 LEU A 33 -8.760 3.004 -14.404 1.00 44.32 C ATOM 0 H LEU A 33 -8.385 0.299 -16.608 1.00 11.31 H new ATOM 0 HA LEU A 33 -10.652 1.024 -18.076 1.00 63.13 H new ATOM 0 HB2 LEU A 33 -10.824 2.842 -16.613 1.00 14.31 H new ATOM 0 HB3 LEU A 33 -10.233 1.464 -15.705 1.00 14.31 H new ATOM 0 HG LEU A 33 -7.871 2.615 -16.293 1.00 2.25 H new ATOM 0 HD11 LEU A 33 -8.052 5.056 -16.071 1.00 22.33 H new ATOM 0 HD12 LEU A 33 -8.830 4.459 -17.556 1.00 22.33 H new ATOM 0 HD13 LEU A 33 -9.825 4.928 -16.156 1.00 22.33 H new ATOM 0 HD21 LEU A 33 -7.931 3.616 -14.049 1.00 44.32 H new ATOM 0 HD22 LEU A 33 -9.696 3.393 -14.002 1.00 44.32 H new ATOM 0 HD23 LEU A 33 -8.621 1.976 -14.070 1.00 44.32 H new ATOM 509 N TRP A 34 -7.915 2.542 -18.981 1.00 64.31 N ATOM 510 CA TRP A 34 -7.330 3.379 -20.014 1.00 60.32 C ATOM 511 C TRP A 34 -7.466 2.648 -21.350 1.00 54.53 C ATOM 512 O TRP A 34 -8.046 3.178 -22.296 1.00 22.23 O ATOM 513 CB TRP A 34 -5.881 3.737 -19.674 1.00 44.15 C ATOM 514 CG TRP A 34 -5.739 4.713 -18.504 1.00 41.11 C ATOM 515 CD1 TRP A 34 -5.836 4.449 -17.193 1.00 35.52 C ATOM 516 CD2 TRP A 34 -5.469 6.128 -18.593 1.00 44.05 C ATOM 517 NE1 TRP A 34 -5.649 5.586 -16.434 1.00 1.33 N ATOM 518 CE2 TRP A 34 -5.419 6.639 -17.312 1.00 63.42 C ATOM 519 CE3 TRP A 34 -5.274 6.948 -19.717 1.00 40.11 C ATOM 520 CZ2 TRP A 34 -5.174 7.989 -17.034 1.00 32.53 C ATOM 521 CZ3 TRP A 34 -5.031 8.295 -19.423 1.00 72.25 C ATOM 522 CH2 TRP A 34 -4.977 8.826 -18.139 1.00 35.12 C ATOM 0 H TRP A 34 -7.243 2.130 -18.334 1.00 64.31 H new ATOM 0 HA TRP A 34 -7.857 4.330 -20.083 1.00 60.32 H new ATOM 0 HB2 TRP A 34 -5.337 2.822 -19.439 1.00 44.15 H new ATOM 0 HB3 TRP A 34 -5.408 4.171 -20.555 1.00 44.15 H new ATOM 0 HD1 TRP A 34 -6.035 3.470 -16.783 1.00 35.52 H new ATOM 0 HE1 TRP A 34 -5.675 5.643 -15.416 1.00 1.33 H new ATOM 0 HE3 TRP A 34 -5.309 6.569 -20.728 1.00 40.11 H new ATOM 0 HZ2 TRP A 34 -5.139 8.365 -16.022 1.00 32.53 H new ATOM 0 HZ3 TRP A 34 -4.874 8.969 -20.252 1.00 72.25 H new ATOM 0 HH2 TRP A 34 -4.784 9.879 -17.995 1.00 35.12 H new ATOM 533 N ASN A 35 -6.924 1.439 -21.385 1.00 33.12 N ATOM 534 CA ASN A 35 -6.979 0.629 -22.590 1.00 41.45 C ATOM 535 C ASN A 35 -8.218 -0.268 -22.541 1.00 64.23 C ATOM 536 O ASN A 35 -8.113 -1.485 -22.687 1.00 43.54 O ATOM 537 CB ASN A 35 -5.747 -0.272 -22.704 1.00 73.13 C ATOM 538 CG ASN A 35 -4.504 0.427 -22.150 1.00 13.31 C ATOM 539 OD1 ASN A 35 -3.854 1.214 -22.818 1.00 10.44 O ATOM 540 ND2 ASN A 35 -4.211 0.097 -20.896 1.00 53.21 N ATOM 0 H ASN A 35 -6.445 1.001 -20.598 1.00 33.12 H new ATOM 0 HA ASN A 35 -7.015 1.301 -23.447 1.00 41.45 H new ATOM 0 HB2 ASN A 35 -5.919 -1.201 -22.160 1.00 73.13 H new ATOM 0 HB3 ASN A 35 -5.583 -0.540 -23.748 1.00 73.13 H new ATOM 0 HD21 ASN A 35 -3.399 0.510 -20.436 1.00 53.21 H new ATOM 0 HD22 ASN A 35 -4.798 -0.569 -20.394 1.00 53.21 H new