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= -0.0831 K(o=-0.083,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 86:sc= 0.324 USER MOD Single : A 35 ASN :FLIP amide:sc= -0.134 F(o=-0.64,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.960 1.442 -2.684 1.00 63.11 N ATOM 45 CA PHE A 5 -20.230 2.071 -1.597 1.00 2.20 C ATOM 46 C PHE A 5 -19.117 1.156 -1.082 1.00 3.30 C ATOM 47 O PHE A 5 -18.013 1.616 -0.793 1.00 72.25 O ATOM 48 CB PHE A 5 -21.233 2.319 -0.468 1.00 31.24 C ATOM 49 CG PHE A 5 -21.961 3.661 -0.567 1.00 54.13 C ATOM 50 CD1 PHE A 5 -22.829 3.890 -1.589 1.00 51.31 C ATOM 51 CD2 PHE A 5 -21.741 4.625 0.366 1.00 52.20 C ATOM 52 CE1 PHE A 5 -23.505 5.135 -1.681 1.00 60.43 C ATOM 53 CE2 PHE A 5 -22.417 5.871 0.274 1.00 51.42 C ATOM 54 CZ PHE A 5 -23.285 6.099 -0.748 1.00 22.30 C ATOM 0 HA PHE A 5 -19.771 2.997 -1.944 1.00 2.20 H new ATOM 0 HB2 PHE A 5 -21.970 1.516 -0.468 1.00 31.24 H new ATOM 0 HB3 PHE A 5 -20.709 2.271 0.487 1.00 31.24 H new ATOM 0 HD1 PHE A 5 -23.004 3.125 -2.331 1.00 51.31 H new ATOM 0 HD2 PHE A 5 -21.052 4.443 1.178 1.00 52.20 H new ATOM 0 HE1 PHE A 5 -24.194 5.316 -2.492 1.00 60.43 H new ATOM 0 HE2 PHE A 5 -22.242 6.637 1.015 1.00 51.42 H new ATOM 0 HZ PHE A 5 -23.800 7.046 -0.818 1.00 22.30 H new ATOM 64 N GLY A 6 -19.446 -0.124 -0.981 1.00 61.25 N ATOM 65 CA GLY A 6 -18.488 -1.108 -0.506 1.00 42.23 C ATOM 66 C GLY A 6 -17.205 -1.070 -1.337 1.00 64.00 C ATOM 67 O GLY A 6 -16.104 -1.124 -0.790 1.00 52.24 O ATOM 0 H GLY A 6 -20.363 -0.502 -1.220 1.00 61.25 H new ATOM 0 HA2 GLY A 6 -18.253 -0.916 0.541 1.00 42.23 H new ATOM 0 HA3 GLY A 6 -18.929 -2.104 -0.556 1.00 42.23 H new ATOM 71 N LEU A 7 -17.388 -0.976 -2.646 1.00 3.23 N ATOM 72 CA LEU A 7 -16.257 -0.930 -3.558 1.00 54.04 C ATOM 73 C LEU A 7 -15.315 0.199 -3.139 1.00 23.03 C ATOM 74 O LEU A 7 -14.096 0.054 -3.212 1.00 0.35 O ATOM 75 CB LEU A 7 -16.742 -0.821 -5.005 1.00 32.14 C ATOM 76 CG LEU A 7 -15.705 -1.141 -6.085 1.00 55.03 C ATOM 77 CD1 LEU A 7 -14.541 -0.149 -6.039 1.00 70.24 C ATOM 78 CD2 LEU A 7 -15.229 -2.590 -5.975 1.00 12.31 C ATOM 0 H LEU A 7 -18.302 -0.930 -3.097 1.00 3.23 H new ATOM 0 HA LEU A 7 -15.686 -1.857 -3.505 1.00 54.04 H new ATOM 0 HB2 LEU A 7 -17.591 -1.492 -5.134 1.00 32.14 H new ATOM 0 HB3 LEU A 7 -17.108 0.192 -5.169 1.00 32.14 H new ATOM 0 HG LEU A 7 -16.181 -1.032 -7.059 1.00 55.03 H new ATOM 0 HD11 LEU A 7 -13.819 -0.399 -6.816 1.00 70.24 H new ATOM 0 HD12 LEU A 7 -14.917 0.861 -6.204 1.00 70.24 H new ATOM 0 HD13 LEU A 7 -14.057 -0.201 -5.064 1.00 70.24 H new ATOM 0 HD21 LEU A 7 -14.493 -2.791 -6.753 1.00 12.31 H new ATOM 0 HD22 LEU A 7 -14.776 -2.751 -4.997 1.00 12.31 H new ATOM 0 HD23 LEU A 7 -16.078 -3.262 -6.096 1.00 12.31 H new ATOM 90 N LEU A 8 -15.915 1.299 -2.707 1.00 11.13 N ATOM 91 CA LEU A 8 -15.144 2.452 -2.275 1.00 3.14 C ATOM 92 C LEU A 8 -14.334 2.082 -1.031 1.00 22.15 C ATOM 93 O LEU A 8 -13.288 2.673 -0.769 1.00 25.32 O ATOM 94 CB LEU A 8 -16.057 3.663 -2.076 1.00 34.22 C ATOM 95 CG LEU A 8 -15.366 5.028 -2.056 1.00 74.12 C ATOM 96 CD1 LEU A 8 -14.585 5.267 -3.350 1.00 11.51 C ATOM 97 CD2 LEU A 8 -16.372 6.147 -1.780 1.00 30.23 C ATOM 0 H LEU A 8 -16.927 1.416 -2.647 1.00 11.13 H new ATOM 0 HA LEU A 8 -14.430 2.743 -3.046 1.00 3.14 H new ATOM 0 HB2 LEU A 8 -16.801 3.666 -2.872 1.00 34.22 H new ATOM 0 HB3 LEU A 8 -16.595 3.537 -1.137 1.00 34.22 H new ATOM 0 HG LEU A 8 -14.645 5.033 -1.239 1.00 74.12 H new ATOM 0 HD11 LEU A 8 -14.104 6.244 -3.309 1.00 11.51 H new ATOM 0 HD12 LEU A 8 -13.826 4.493 -3.465 1.00 11.51 H new ATOM 0 HD13 LEU A 8 -15.268 5.234 -4.199 1.00 11.51 H new ATOM 0 HD21 LEU A 8 -15.855 7.107 -1.771 1.00 30.23 H new ATOM 0 HD22 LEU A 8 -17.134 6.152 -2.560 1.00 30.23 H new ATOM 0 HD23 LEU A 8 -16.845 5.981 -0.812 1.00 30.23 H new ATOM 109 N GLY A 9 -14.847 1.105 -0.299 1.00 50.45 N ATOM 110 CA GLY A 9 -14.185 0.650 0.912 1.00 52.54 C ATOM 111 C GLY A 9 -12.929 -0.158 0.578 1.00 3.12 C ATOM 112 O GLY A 9 -11.892 0.009 1.218 1.00 24.11 O ATOM 0 H GLY A 9 -15.714 0.615 -0.521 1.00 50.45 H new ATOM 0 HA2 GLY A 9 -13.917 1.508 1.529 1.00 52.54 H new ATOM 0 HA3 GLY A 9 -14.871 0.038 1.498 1.00 52.54 H new ATOM 116 N PHE A 10 -13.064 -1.015 -0.423 1.00 3.14 N ATOM 117 CA PHE A 10 -11.952 -1.848 -0.849 1.00 10.51 C ATOM 118 C PHE A 10 -10.852 -1.005 -1.499 1.00 55.41 C ATOM 119 O PHE A 10 -9.667 -1.283 -1.323 1.00 33.42 O ATOM 120 CB PHE A 10 -12.501 -2.834 -1.883 1.00 61.34 C ATOM 121 CG PHE A 10 -11.506 -3.198 -2.985 1.00 21.10 C ATOM 122 CD1 PHE A 10 -11.737 -2.806 -4.267 1.00 23.23 C ATOM 123 CD2 PHE A 10 -10.390 -3.916 -2.684 1.00 30.40 C ATOM 124 CE1 PHE A 10 -10.813 -3.144 -5.290 1.00 13.24 C ATOM 125 CE2 PHE A 10 -9.467 -4.254 -3.708 1.00 4.01 C ATOM 126 CZ PHE A 10 -9.697 -3.861 -4.989 1.00 34.14 C ATOM 0 H PHE A 10 -13.926 -1.151 -0.951 1.00 3.14 H new ATOM 0 HA PHE A 10 -11.520 -2.359 0.011 1.00 10.51 H new ATOM 0 HB2 PHE A 10 -12.811 -3.746 -1.372 1.00 61.34 H new ATOM 0 HB3 PHE A 10 -13.393 -2.406 -2.340 1.00 61.34 H new ATOM 0 HD1 PHE A 10 -12.624 -2.238 -4.506 1.00 23.23 H new ATOM 0 HD2 PHE A 10 -10.207 -4.229 -1.667 1.00 30.40 H new ATOM 0 HE1 PHE A 10 -10.996 -2.832 -6.308 1.00 13.24 H new ATOM 0 HE2 PHE A 10 -8.581 -4.824 -3.469 1.00 4.01 H new ATOM 0 HZ PHE A 10 -8.994 -4.118 -5.767 1.00 34.14 H new ATOM 136 N LEU A 11 -11.286 0.006 -2.237 1.00 5.13 N ATOM 137 CA LEU A 11 -10.353 0.891 -2.914 1.00 44.11 C ATOM 138 C LEU A 11 -9.422 1.530 -1.882 1.00 64.33 C ATOM 139 O LEU A 11 -8.228 1.687 -2.131 1.00 2.34 O ATOM 140 CB LEU A 11 -11.108 1.907 -3.775 1.00 5.10 C ATOM 141 CG LEU A 11 -10.255 2.730 -4.742 1.00 15.34 C ATOM 142 CD1 LEU A 11 -9.490 1.822 -5.708 1.00 30.33 C ATOM 143 CD2 LEU A 11 -11.108 3.763 -5.481 1.00 34.42 C ATOM 0 H LEU A 11 -12.270 0.232 -2.381 1.00 5.13 H new ATOM 0 HA LEU A 11 -9.725 0.327 -3.604 1.00 44.11 H new ATOM 0 HB2 LEU A 11 -11.864 1.374 -4.352 1.00 5.10 H new ATOM 0 HB3 LEU A 11 -11.636 2.593 -3.113 1.00 5.10 H new ATOM 0 HG LEU A 11 -9.514 3.279 -4.161 1.00 15.34 H new ATOM 0 HD11 LEU A 11 -8.892 2.432 -6.384 1.00 30.33 H new ATOM 0 HD12 LEU A 11 -8.835 1.159 -5.143 1.00 30.33 H new ATOM 0 HD13 LEU A 11 -10.198 1.227 -6.286 1.00 30.33 H new ATOM 0 HD21 LEU A 11 -10.478 4.335 -6.162 1.00 34.42 H new ATOM 0 HD22 LEU A 11 -11.886 3.253 -6.049 1.00 34.42 H new ATOM 0 HD23 LEU A 11 -11.568 4.438 -4.759 1.00 34.42 H new ATOM 155 N ALA A 12 -10.004 1.883 -0.745 1.00 72.12 N ATOM 156 CA ALA A 12 -9.242 2.502 0.326 1.00 72.52 C ATOM 157 C ALA A 12 -8.394 1.437 1.024 1.00 72.04 C ATOM 158 O ALA A 12 -7.381 1.755 1.645 1.00 13.22 O ATOM 159 CB ALA A 12 -10.197 3.211 1.289 1.00 14.13 C ATOM 0 H ALA A 12 -10.995 1.752 -0.542 1.00 72.12 H new ATOM 0 HA ALA A 12 -8.563 3.255 -0.072 1.00 72.52 H new ATOM 0 HB1 ALA A 12 -9.625 3.675 2.092 1.00 14.13 H new ATOM 0 HB2 ALA A 12 -10.754 3.977 0.750 1.00 14.13 H new ATOM 0 HB3 ALA A 12 -10.893 2.486 1.711 1.00 14.13 H new ATOM 165 N ALA A 13 -8.840 0.196 0.899 1.00 72.14 N ATOM 166 CA ALA A 13 -8.134 -0.918 1.510 1.00 75.14 C ATOM 167 C ALA A 13 -6.827 -1.163 0.755 1.00 0.31 C ATOM 168 O ALA A 13 -5.864 -1.674 1.324 1.00 24.32 O ATOM 169 CB ALA A 13 -9.041 -2.150 1.523 1.00 52.31 C ATOM 0 H ALA A 13 -9.681 -0.063 0.384 1.00 72.14 H new ATOM 0 HA ALA A 13 -7.878 -0.691 2.545 1.00 75.14 H new ATOM 0 HB1 ALA A 13 -8.512 -2.986 1.981 1.00 52.31 H new ATOM 0 HB2 ALA A 13 -9.942 -1.932 2.096 1.00 52.31 H new ATOM 0 HB3 ALA A 13 -9.316 -2.411 0.501 1.00 52.31 H new ATOM 289 N GLU A 21 8.633 -2.350 -8.497 1.00 5.32 N ATOM 290 CA GLU A 21 8.982 -1.371 -9.512 1.00 63.34 C ATOM 291 C GLU A 21 8.872 -1.990 -10.906 1.00 12.04 C ATOM 292 O GLU A 21 8.310 -1.382 -11.816 1.00 13.24 O ATOM 293 CB GLU A 21 10.383 -0.806 -9.271 1.00 63.04 C ATOM 294 CG GLU A 21 10.344 0.348 -8.268 1.00 23.23 C ATOM 295 CD GLU A 21 11.174 1.534 -8.765 1.00 24.01 C ATOM 296 OE1 GLU A 21 12.285 1.340 -9.281 1.00 60.10 O ATOM 297 OE2 GLU A 21 10.628 2.690 -8.599 1.00 70.32 O ATOM 0 HA GLU A 21 8.277 -0.542 -9.447 1.00 63.34 H new ATOM 0 HB2 GLU A 21 11.038 -1.594 -8.899 1.00 63.04 H new ATOM 0 HB3 GLU A 21 10.806 -0.459 -10.214 1.00 63.04 H new ATOM 0 HG2 GLU A 21 9.312 0.662 -8.110 1.00 23.23 H new ATOM 0 HG3 GLU A 21 10.726 0.010 -7.305 1.00 23.23 H new ATOM 305 N GLN A 22 9.418 -3.190 -11.030 1.00 14.41 N ATOM 306 CA GLN A 22 9.389 -3.899 -12.299 1.00 33.21 C ATOM 307 C GLN A 22 7.947 -4.063 -12.783 1.00 44.34 C ATOM 308 O GLN A 22 7.631 -3.742 -13.927 1.00 42.13 O ATOM 309 CB GLN A 22 10.087 -5.255 -12.186 1.00 31.25 C ATOM 310 CG GLN A 22 11.604 -5.104 -12.331 1.00 12.31 C ATOM 311 CD GLN A 22 12.333 -6.309 -11.734 1.00 25.43 C ATOM 312 OE1 GLN A 22 11.743 -7.184 -11.121 1.00 3.22 O ATOM 313 NE2 GLN A 22 13.647 -6.305 -11.945 1.00 60.10 N ATOM 0 H GLN A 22 9.883 -3.690 -10.273 1.00 14.41 H new ATOM 0 HA GLN A 22 9.933 -3.308 -13.035 1.00 33.21 H new ATOM 0 HB2 GLN A 22 9.853 -5.709 -11.223 1.00 31.25 H new ATOM 0 HB3 GLN A 22 9.709 -5.928 -12.956 1.00 31.25 H new ATOM 0 HG2 GLN A 22 11.864 -5.002 -13.385 1.00 12.31 H new ATOM 0 HG3 GLN A 22 11.932 -4.192 -11.832 1.00 12.31 H new ATOM 0 HE21 GLN A 22 14.077 -5.541 -12.467 1.00 60.10 H new ATOM 0 HE22 GLN A 22 14.224 -7.066 -11.585 1.00 60.10 H new ATOM 322 N GLU A 23 7.110 -4.563 -11.885 1.00 51.52 N ATOM 323 CA GLU A 23 5.708 -4.775 -12.205 1.00 23.42 C ATOM 324 C GLU A 23 5.084 -3.482 -12.735 1.00 51.32 C ATOM 325 O GLU A 23 4.198 -3.520 -13.588 1.00 64.15 O ATOM 326 CB GLU A 23 4.940 -5.297 -10.989 1.00 23.14 C ATOM 327 CG GLU A 23 5.256 -6.772 -10.733 1.00 23.13 C ATOM 328 CD GLU A 23 3.977 -7.567 -10.462 1.00 30.22 C ATOM 329 OE1 GLU A 23 2.943 -6.978 -10.116 1.00 45.10 O ATOM 330 OE2 GLU A 23 4.084 -8.843 -10.625 1.00 24.42 O ATOM 0 H GLU A 23 7.376 -4.827 -10.936 1.00 51.52 H new ATOM 0 HA GLU A 23 5.644 -5.533 -12.985 1.00 23.42 H new ATOM 0 HB2 GLU A 23 5.200 -4.708 -10.110 1.00 23.14 H new ATOM 0 HB3 GLU A 23 3.869 -5.173 -11.150 1.00 23.14 H new ATOM 0 HG2 GLU A 23 5.774 -7.192 -11.595 1.00 23.13 H new ATOM 0 HG3 GLU A 23 5.931 -6.861 -9.882 1.00 23.13 H new ATOM 338 N LEU A 24 5.571 -2.369 -12.207 1.00 71.12 N ATOM 339 CA LEU A 24 5.072 -1.067 -12.616 1.00 51.14 C ATOM 340 C LEU A 24 5.607 -0.735 -14.010 1.00 55.22 C ATOM 341 O LEU A 24 4.886 -0.181 -14.840 1.00 14.51 O ATOM 342 CB LEU A 24 5.406 -0.009 -11.562 1.00 3.14 C ATOM 343 CG LEU A 24 4.413 0.121 -10.404 1.00 30.45 C ATOM 344 CD1 LEU A 24 3.932 -1.253 -9.936 1.00 24.33 C ATOM 345 CD2 LEU A 24 5.011 0.941 -9.259 1.00 34.14 C ATOM 0 H LEU A 24 6.306 -2.342 -11.500 1.00 71.12 H new ATOM 0 HA LEU A 24 3.984 -1.082 -12.686 1.00 51.14 H new ATOM 0 HB2 LEU A 24 6.389 -0.234 -11.148 1.00 3.14 H new ATOM 0 HB3 LEU A 24 5.483 0.958 -12.059 1.00 3.14 H new ATOM 0 HG LEU A 24 3.538 0.661 -10.764 1.00 30.45 H new ATOM 0 HD11 LEU A 24 3.228 -1.131 -9.113 1.00 24.33 H new ATOM 0 HD12 LEU A 24 3.440 -1.767 -10.762 1.00 24.33 H new ATOM 0 HD13 LEU A 24 4.785 -1.842 -9.599 1.00 24.33 H new ATOM 0 HD21 LEU A 24 4.285 1.018 -8.449 1.00 34.14 H new ATOM 0 HD22 LEU A 24 5.913 0.451 -8.893 1.00 34.14 H new ATOM 0 HD23 LEU A 24 5.261 1.939 -9.618 1.00 34.14 H new ATOM 357 N LEU A 25 6.865 -1.088 -14.226 1.00 24.52 N ATOM 358 CA LEU A 25 7.505 -0.834 -15.506 1.00 41.10 C ATOM 359 C LEU A 25 6.652 -1.436 -16.625 1.00 20.43 C ATOM 360 O LEU A 25 6.630 -0.917 -17.741 1.00 45.31 O ATOM 361 CB LEU A 25 8.949 -1.340 -15.493 1.00 72.53 C ATOM 362 CG LEU A 25 10.011 -0.348 -15.970 1.00 23.53 C ATOM 363 CD1 LEU A 25 11.174 -0.270 -14.978 1.00 74.35 C ATOM 364 CD2 LEU A 25 10.486 -0.691 -17.383 1.00 20.21 C ATOM 0 H LEU A 25 7.459 -1.548 -13.536 1.00 24.52 H new ATOM 0 HA LEU A 25 7.569 0.238 -15.694 1.00 41.10 H new ATOM 0 HB2 LEU A 25 9.197 -1.646 -14.477 1.00 72.53 H new ATOM 0 HB3 LEU A 25 9.006 -2.232 -16.117 1.00 72.53 H new ATOM 0 HG LEU A 25 9.558 0.642 -16.014 1.00 23.53 H new ATOM 0 HD11 LEU A 25 11.915 0.442 -15.341 1.00 74.35 H new ATOM 0 HD12 LEU A 25 10.802 0.056 -14.007 1.00 74.35 H new ATOM 0 HD13 LEU A 25 11.634 -1.253 -14.879 1.00 74.35 H new ATOM 0 HD21 LEU A 25 11.241 0.030 -17.698 1.00 20.21 H new ATOM 0 HD22 LEU A 25 10.916 -1.693 -17.389 1.00 20.21 H new ATOM 0 HD23 LEU A 25 9.640 -0.655 -18.070 1.00 20.21 H new ATOM 376 N GLU A 26 5.972 -2.521 -16.288 1.00 73.44 N ATOM 377 CA GLU A 26 5.120 -3.199 -17.250 1.00 31.22 C ATOM 378 C GLU A 26 3.984 -2.276 -17.697 1.00 65.55 C ATOM 379 O GLU A 26 3.643 -2.231 -18.877 1.00 74.24 O ATOM 380 CB GLU A 26 4.570 -4.504 -16.673 1.00 42.40 C ATOM 381 CG GLU A 26 5.703 -5.486 -16.366 1.00 52.34 C ATOM 382 CD GLU A 26 5.456 -6.837 -17.041 1.00 12.11 C ATOM 383 OE1 GLU A 26 5.221 -7.841 -16.353 1.00 43.33 O ATOM 384 OE2 GLU A 26 5.513 -6.820 -18.330 1.00 30.11 O ATOM 0 H GLU A 26 5.993 -2.948 -15.362 1.00 73.44 H new ATOM 0 HA GLU A 26 5.722 -3.452 -18.123 1.00 31.22 H new ATOM 0 HB2 GLU A 26 4.008 -4.295 -15.763 1.00 42.40 H new ATOM 0 HB3 GLU A 26 3.875 -4.955 -17.381 1.00 42.40 H new ATOM 0 HG2 GLU A 26 6.651 -5.072 -16.709 1.00 52.34 H new ATOM 0 HG3 GLU A 26 5.787 -5.624 -15.288 1.00 52.34 H new ATOM 392 N LEU A 27 3.428 -1.563 -16.727 1.00 21.44 N ATOM 393 CA LEU A 27 2.338 -0.643 -17.005 1.00 1.10 C ATOM 394 C LEU A 27 2.847 0.491 -17.897 1.00 63.11 C ATOM 395 O LEU A 27 2.092 1.047 -18.692 1.00 64.31 O ATOM 396 CB LEU A 27 1.699 -0.161 -15.701 1.00 54.44 C ATOM 397 CG LEU A 27 0.171 -0.216 -15.644 1.00 71.52 C ATOM 398 CD1 LEU A 27 -0.450 0.531 -16.827 1.00 44.21 C ATOM 399 CD2 LEU A 27 -0.324 -1.660 -15.556 1.00 2.42 C ATOM 0 H LEU A 27 3.712 -1.604 -15.748 1.00 21.44 H new ATOM 0 HA LEU A 27 1.544 -1.148 -17.555 1.00 1.10 H new ATOM 0 HB2 LEU A 27 2.095 -0.761 -14.882 1.00 54.44 H new ATOM 0 HB3 LEU A 27 2.013 0.868 -15.524 1.00 54.44 H new ATOM 0 HG LEU A 27 -0.154 0.291 -14.736 1.00 71.52 H new ATOM 0 HD11 LEU A 27 -1.537 0.476 -16.762 1.00 44.21 H new ATOM 0 HD12 LEU A 27 -0.137 1.575 -16.803 1.00 44.21 H new ATOM 0 HD13 LEU A 27 -0.119 0.075 -17.760 1.00 44.21 H new ATOM 0 HD21 LEU A 27 -1.413 -1.669 -15.517 1.00 2.42 H new ATOM 0 HD22 LEU A 27 0.012 -2.214 -16.432 1.00 2.42 H new ATOM 0 HD23 LEU A 27 0.076 -2.127 -14.656 1.00 2.42 H new ATOM 411 N ASP A 28 4.126 0.801 -17.733 1.00 33.41 N ATOM 412 CA ASP A 28 4.744 1.859 -18.513 1.00 1.13 C ATOM 413 C ASP A 28 4.834 1.422 -19.976 1.00 0.15 C ATOM 414 O ASP A 28 4.635 2.229 -20.883 1.00 71.44 O ATOM 415 CB ASP A 28 6.163 2.151 -18.018 1.00 10.42 C ATOM 416 CG ASP A 28 6.715 3.523 -18.409 1.00 15.33 C ATOM 417 OD1 ASP A 28 6.365 4.547 -17.805 1.00 41.35 O ATOM 418 OD2 ASP A 28 7.550 3.514 -19.392 1.00 22.22 O ATOM 0 H ASP A 28 4.750 0.338 -17.072 1.00 33.41 H new ATOM 0 HA ASP A 28 4.134 2.756 -18.408 1.00 1.13 H new ATOM 0 HB2 ASP A 28 6.177 2.067 -16.931 1.00 10.42 H new ATOM 0 HB3 ASP A 28 6.832 1.383 -18.406 1.00 10.42 H new ATOM 424 N LYS A 29 5.136 0.145 -20.162 1.00 22.31 N ATOM 425 CA LYS A 29 5.255 -0.408 -21.501 1.00 42.13 C ATOM 426 C LYS A 29 3.858 -0.598 -22.095 1.00 31.22 C ATOM 427 O LYS A 29 3.679 -0.509 -23.310 1.00 44.33 O ATOM 428 CB LYS A 29 6.092 -1.689 -21.477 1.00 14.04 C ATOM 429 CG LYS A 29 7.454 -1.442 -20.826 1.00 65.21 C ATOM 430 CD LYS A 29 8.468 -0.932 -21.851 1.00 31.34 C ATOM 431 CE LYS A 29 9.897 -1.046 -21.313 1.00 74.31 C ATOM 432 NZ LYS A 29 10.844 -1.321 -22.416 1.00 23.14 N ATOM 0 H LYS A 29 5.302 -0.522 -19.408 1.00 22.31 H new ATOM 0 HA LYS A 29 5.788 0.283 -22.154 1.00 42.13 H new ATOM 0 HB2 LYS A 29 5.559 -2.466 -20.929 1.00 14.04 H new ATOM 0 HB3 LYS A 29 6.232 -2.055 -22.494 1.00 14.04 H new ATOM 0 HG2 LYS A 29 7.349 -0.715 -20.020 1.00 65.21 H new ATOM 0 HG3 LYS A 29 7.819 -2.366 -20.377 1.00 65.21 H new ATOM 0 HD2 LYS A 29 8.376 -1.504 -22.774 1.00 31.34 H new ATOM 0 HD3 LYS A 29 8.250 0.107 -22.097 1.00 31.34 H new ATOM 0 HE2 LYS A 29 10.177 -0.122 -20.807 1.00 74.31 H new ATOM 0 HE3 LYS A 29 9.951 -1.844 -20.572 1.00 74.31 H new ATOM 0 HZ1 LYS A 29 11.809 -1.396 -22.035 1.00 23.14 H new ATOM 0 HZ2 LYS A 29 10.585 -2.215 -22.881 1.00 23.14 H new ATOM 0 HZ3 LYS A 29 10.804 -0.546 -23.109 1.00 23.14 H new ATOM 445 N TRP A 30 2.904 -0.855 -21.213 1.00 72.11 N ATOM 446 CA TRP A 30 1.528 -1.057 -21.635 1.00 15.34 C ATOM 447 C TRP A 30 0.979 0.287 -22.117 1.00 73.12 C ATOM 448 O TRP A 30 0.659 0.445 -23.295 1.00 72.04 O ATOM 449 CB TRP A 30 0.695 -1.675 -20.511 1.00 55.23 C ATOM 450 CG TRP A 30 -0.776 -1.893 -20.874 1.00 74.30 C ATOM 451 CD1 TRP A 30 -1.341 -2.983 -21.409 1.00 40.51 C ATOM 452 CD2 TRP A 30 -1.852 -0.945 -20.707 1.00 3.34 C ATOM 453 NE1 TRP A 30 -2.697 -2.810 -21.598 1.00 65.34 N ATOM 454 CE2 TRP A 30 -3.017 -1.531 -21.157 1.00 53.41 C ATOM 455 CE3 TRP A 30 -1.841 0.363 -20.192 1.00 30.25 C ATOM 456 CZ2 TRP A 30 -4.259 -0.883 -21.137 1.00 3.40 C ATOM 457 CZ3 TRP A 30 -3.088 0.997 -20.179 1.00 52.22 C ATOM 458 CH2 TRP A 30 -4.271 0.422 -20.628 1.00 13.30 C ATOM 0 H TRP A 30 3.056 -0.928 -20.207 1.00 72.11 H new ATOM 0 HA TRP A 30 1.478 -1.769 -22.459 1.00 15.34 H new ATOM 0 HB2 TRP A 30 1.135 -2.632 -20.231 1.00 55.23 H new ATOM 0 HB3 TRP A 30 0.751 -1.030 -19.634 1.00 55.23 H new ATOM 0 HD1 TRP A 30 -0.803 -3.885 -21.661 1.00 40.51 H new ATOM 0 HE1 TRP A 30 -3.345 -3.494 -21.989 1.00 65.34 H new ATOM 0 HE3 TRP A 30 -0.941 0.841 -19.835 1.00 30.25 H new ATOM 0 HZ2 TRP A 30 -5.158 -1.363 -21.494 1.00 3.40 H new ATOM 0 HZ3 TRP A 30 -3.135 2.004 -19.793 1.00 52.22 H new ATOM 0 HH2 TRP A 30 -5.195 0.979 -20.585 1.00 13.30 H new ATOM 469 N ALA A 31 0.886 1.222 -21.182 1.00 13.12 N ATOM 470 CA ALA A 31 0.381 2.547 -21.497 1.00 34.11 C ATOM 471 C ALA A 31 1.185 3.132 -22.660 1.00 22.32 C ATOM 472 O ALA A 31 0.675 3.949 -23.424 1.00 60.15 O ATOM 473 CB ALA A 31 0.441 3.426 -20.247 1.00 24.10 C ATOM 0 H ALA A 31 1.152 1.088 -20.206 1.00 13.12 H new ATOM 0 HA ALA A 31 -0.662 2.496 -21.810 1.00 34.11 H new ATOM 0 HB1 ALA A 31 0.062 4.420 -20.483 1.00 24.10 H new ATOM 0 HB2 ALA A 31 -0.169 2.982 -19.461 1.00 24.10 H new ATOM 0 HB3 ALA A 31 1.473 3.503 -19.905 1.00 24.10 H new ATOM 479 N SER A 32 2.431 2.690 -22.758 1.00 70.53 N ATOM 480 CA SER A 32 3.310 3.160 -23.816 1.00 45.43 C ATOM 481 C SER A 32 2.629 2.995 -25.175 1.00 54.31 C ATOM 482 O SER A 32 2.856 3.788 -26.087 1.00 72.15 O ATOM 483 CB SER A 32 4.644 2.410 -23.795 1.00 14.54 C ATOM 484 OG SER A 32 5.712 3.232 -23.333 1.00 61.31 O ATOM 0 H SER A 32 2.852 2.012 -22.123 1.00 70.53 H new ATOM 0 HA SER A 32 3.515 4.217 -23.647 1.00 45.43 H new ATOM 0 HB2 SER A 32 4.557 1.534 -23.153 1.00 14.54 H new ATOM 0 HB3 SER A 32 4.872 2.049 -24.798 1.00 14.54 H new ATOM 0 HG SER A 32 5.747 3.203 -22.354 1.00 61.31 H new ATOM 490 N LEU A 33 1.809 1.959 -25.268 1.00 50.14 N ATOM 491 CA LEU A 33 1.093 1.679 -26.501 1.00 21.00 C ATOM 492 C LEU A 33 0.345 2.937 -26.948 1.00 4.00 C ATOM 493 O LEU A 33 0.299 3.246 -28.138 1.00 41.21 O ATOM 494 CB LEU A 33 0.190 0.456 -26.332 1.00 42.53 C ATOM 495 CG LEU A 33 -1.008 0.630 -25.396 1.00 35.14 C ATOM 496 CD1 LEU A 33 -2.239 1.113 -26.167 1.00 5.01 C ATOM 497 CD2 LEU A 33 -1.287 -0.656 -24.616 1.00 72.42 C ATOM 0 H LEU A 33 1.624 1.303 -24.509 1.00 50.14 H new ATOM 0 HA LEU A 33 1.792 1.422 -27.297 1.00 21.00 H new ATOM 0 HB2 LEU A 33 -0.181 0.165 -27.315 1.00 42.53 H new ATOM 0 HB3 LEU A 33 0.797 -0.371 -25.963 1.00 42.53 H new ATOM 0 HG LEU A 33 -0.762 1.401 -24.666 1.00 35.14 H new ATOM 0 HD11 LEU A 33 -3.077 1.229 -25.479 1.00 5.01 H new ATOM 0 HD12 LEU A 33 -2.021 2.072 -26.638 1.00 5.01 H new ATOM 0 HD13 LEU A 33 -2.498 0.383 -26.934 1.00 5.01 H new ATOM 0 HD21 LEU A 33 -2.143 -0.504 -23.959 1.00 72.42 H new ATOM 0 HD22 LEU A 33 -1.504 -1.465 -25.314 1.00 72.42 H new ATOM 0 HD23 LEU A 33 -0.413 -0.916 -24.019 1.00 72.42 H new ATOM 509 N TRP A 34 -0.221 3.629 -25.971 1.00 63.02 N ATOM 510 CA TRP A 34 -0.964 4.847 -26.248 1.00 3.43 C ATOM 511 C TRP A 34 -0.013 5.837 -26.925 1.00 45.41 C ATOM 512 O TRP A 34 -0.347 6.418 -27.956 1.00 55.53 O ATOM 513 CB TRP A 34 -1.598 5.405 -24.973 1.00 43.44 C ATOM 514 CG TRP A 34 -2.790 4.592 -24.463 1.00 31.13 C ATOM 515 CD1 TRP A 34 -2.778 3.381 -23.889 1.00 32.33 C ATOM 516 CD2 TRP A 34 -4.179 4.983 -24.506 1.00 12.25 C ATOM 517 NE1 TRP A 34 -4.051 2.965 -23.560 1.00 14.21 N ATOM 518 CE2 TRP A 34 -4.931 3.969 -23.948 1.00 62.11 C ATOM 519 CE3 TRP A 34 -4.779 6.153 -25.001 1.00 72.45 C ATOM 520 CZ2 TRP A 34 -6.324 4.024 -23.830 1.00 71.34 C ATOM 521 CZ3 TRP A 34 -6.174 6.192 -24.877 1.00 61.01 C ATOM 522 CH2 TRP A 34 -6.945 5.181 -24.317 1.00 71.03 C ATOM 0 H TRP A 34 -0.180 3.370 -24.985 1.00 63.02 H new ATOM 0 HA TRP A 34 -1.796 4.646 -26.923 1.00 3.43 H new ATOM 0 HB2 TRP A 34 -0.840 5.448 -24.191 1.00 43.44 H new ATOM 0 HB3 TRP A 34 -1.923 6.429 -25.159 1.00 43.44 H new ATOM 0 HD1 TRP A 34 -1.884 2.803 -23.707 1.00 32.33 H new ATOM 0 HE1 TRP A 34 -4.301 2.083 -23.114 1.00 14.21 H new ATOM 0 HE3 TRP A 34 -4.210 6.958 -25.442 1.00 72.45 H new ATOM 0 HZ2 TRP A 34 -6.890 3.218 -23.387 1.00 71.34 H new ATOM 0 HZ3 TRP A 34 -6.686 7.070 -25.242 1.00 61.01 H new ATOM 0 HH2 TRP A 34 -8.018 5.287 -24.258 1.00 71.03 H new ATOM 533 N ASN A 35 1.153 5.998 -26.317 1.00 61.52 N ATOM 534 CA ASN A 35 2.154 6.908 -26.848 1.00 4.35 C ATOM 535 C ASN A 35 3.428 6.125 -27.173 1.00 15.51 C ATOM 536 O ASN A 35 4.204 5.796 -26.277 1.00 71.04 O ATOM 537 CB ASN A 35 2.513 7.990 -25.827 1.00 54.32 C ATOM 538 CG ASN A 35 1.300 8.358 -24.971 1.00 62.43 C ATOM 539 OD1 ASN A 35 1.054 7.501 -23.984 1.00 2.43 O flip ATOM 540 ND2 ASN A 35 0.631 9.355 -25.191 1.00 23.20 N flip ATOM 0 H ASN A 35 1.427 5.514 -25.462 1.00 61.52 H new ATOM 0 HA ASN A 35 1.742 7.377 -27.741 1.00 4.35 H new ATOM 0 HB2 ASN A 35 3.321 7.637 -25.187 1.00 54.32 H new ATOM 0 HB3 ASN A 35 2.880 8.876 -26.344 1.00 54.32 H new ATOM 0 HD21 ASN A 35 0.875 9.972 -25.966 1.00 23.20 H new ATOM 0 HD22 ASN A 35 -0.172 9.571 -24.600 1.00 23.20 H new