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= -0.0895 X(o=-0.089,f=-0.53) USER MOD Single : A 29 LYS NZ :NH3+ 156:sc= -0.0182 (180deg=-0.237) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.443 X(o=-0.44,f=0.019) USER MOD ----------------------------------------------------------------- ATOM 44 N PHE A 5 -20.322 2.252 -2.628 1.00 4.11 N ATOM 45 CA PHE A 5 -19.684 2.629 -1.379 1.00 10.35 C ATOM 46 C PHE A 5 -18.848 1.476 -0.820 1.00 13.23 C ATOM 47 O PHE A 5 -17.706 1.675 -0.409 1.00 1.25 O ATOM 48 CB PHE A 5 -20.801 2.961 -0.388 1.00 44.31 C ATOM 49 CG PHE A 5 -21.240 4.426 -0.412 1.00 1.21 C ATOM 50 CD1 PHE A 5 -21.130 5.188 0.709 1.00 41.53 C ATOM 51 CD2 PHE A 5 -21.740 4.968 -1.555 1.00 25.30 C ATOM 52 CE1 PHE A 5 -21.538 6.548 0.686 1.00 60.02 C ATOM 53 CE2 PHE A 5 -22.148 6.328 -1.578 1.00 4.22 C ATOM 54 CZ PHE A 5 -22.038 7.089 -0.456 1.00 44.52 C ATOM 0 HA PHE A 5 -19.020 3.478 -1.542 1.00 10.35 H new ATOM 0 HB2 PHE A 5 -21.663 2.331 -0.604 1.00 44.31 H new ATOM 0 HB3 PHE A 5 -20.466 2.709 0.618 1.00 44.31 H new ATOM 0 HD1 PHE A 5 -20.732 4.759 1.617 1.00 41.53 H new ATOM 0 HD2 PHE A 5 -21.827 4.364 -2.446 1.00 25.30 H new ATOM 0 HE1 PHE A 5 -21.451 7.153 1.577 1.00 60.02 H new ATOM 0 HE2 PHE A 5 -22.545 6.758 -2.486 1.00 4.22 H new ATOM 0 HZ PHE A 5 -22.348 8.123 -0.473 1.00 44.52 H new ATOM 64 N GLY A 6 -19.450 0.296 -0.822 1.00 21.31 N ATOM 65 CA GLY A 6 -18.776 -0.889 -0.320 1.00 61.33 C ATOM 66 C GLY A 6 -17.480 -1.151 -1.092 1.00 54.34 C ATOM 67 O GLY A 6 -16.403 -1.207 -0.502 1.00 34.00 O ATOM 0 H GLY A 6 -20.398 0.135 -1.163 1.00 21.31 H new ATOM 0 HA2 GLY A 6 -18.553 -0.764 0.740 1.00 61.33 H new ATOM 0 HA3 GLY A 6 -19.436 -1.752 -0.407 1.00 61.33 H new ATOM 71 N LEU A 7 -17.629 -1.305 -2.399 1.00 61.22 N ATOM 72 CA LEU A 7 -16.485 -1.560 -3.257 1.00 5.52 C ATOM 73 C LEU A 7 -15.386 -0.540 -2.951 1.00 21.41 C ATOM 74 O LEU A 7 -14.218 -0.902 -2.816 1.00 3.11 O ATOM 75 CB LEU A 7 -16.911 -1.581 -4.727 1.00 54.44 C ATOM 76 CG LEU A 7 -16.218 -2.620 -5.611 1.00 54.23 C ATOM 77 CD1 LEU A 7 -14.807 -2.166 -5.988 1.00 74.41 C ATOM 78 CD2 LEU A 7 -16.218 -3.997 -4.943 1.00 52.54 C ATOM 0 H LEU A 7 -18.525 -1.258 -2.885 1.00 61.22 H new ATOM 0 HA LEU A 7 -16.070 -2.548 -3.055 1.00 5.52 H new ATOM 0 HB2 LEU A 7 -17.986 -1.755 -4.771 1.00 54.44 H new ATOM 0 HB3 LEU A 7 -16.730 -0.593 -5.151 1.00 54.44 H new ATOM 0 HG LEU A 7 -16.785 -2.712 -6.537 1.00 54.23 H new ATOM 0 HD11 LEU A 7 -14.337 -2.923 -6.616 1.00 74.41 H new ATOM 0 HD12 LEU A 7 -14.862 -1.224 -6.534 1.00 74.41 H new ATOM 0 HD13 LEU A 7 -14.215 -2.027 -5.083 1.00 74.41 H new ATOM 0 HD21 LEU A 7 -15.719 -4.716 -5.593 1.00 52.54 H new ATOM 0 HD22 LEU A 7 -15.689 -3.940 -3.992 1.00 52.54 H new ATOM 0 HD23 LEU A 7 -17.245 -4.317 -4.768 1.00 52.54 H new ATOM 90 N LEU A 8 -15.799 0.715 -2.851 1.00 31.41 N ATOM 91 CA LEU A 8 -14.864 1.790 -2.563 1.00 71.03 C ATOM 92 C LEU A 8 -14.087 1.456 -1.288 1.00 71.42 C ATOM 93 O LEU A 8 -12.907 1.784 -1.172 1.00 71.14 O ATOM 94 CB LEU A 8 -15.594 3.133 -2.504 1.00 12.41 C ATOM 95 CG LEU A 8 -15.387 4.062 -3.703 1.00 71.15 C ATOM 96 CD1 LEU A 8 -16.104 3.525 -4.942 1.00 44.12 C ATOM 97 CD2 LEU A 8 -15.814 5.492 -3.368 1.00 0.31 C ATOM 0 H LEU A 8 -16.768 1.012 -2.964 1.00 31.41 H new ATOM 0 HA LEU A 8 -14.134 1.885 -3.366 1.00 71.03 H new ATOM 0 HB2 LEU A 8 -16.662 2.940 -2.399 1.00 12.41 H new ATOM 0 HB3 LEU A 8 -15.275 3.658 -1.603 1.00 12.41 H new ATOM 0 HG LEU A 8 -14.322 4.090 -3.934 1.00 71.15 H new ATOM 0 HD11 LEU A 8 -15.941 4.203 -5.779 1.00 44.12 H new ATOM 0 HD12 LEU A 8 -15.711 2.540 -5.192 1.00 44.12 H new ATOM 0 HD13 LEU A 8 -17.172 3.449 -4.740 1.00 44.12 H new ATOM 0 HD21 LEU A 8 -15.657 6.132 -4.237 1.00 0.31 H new ATOM 0 HD22 LEU A 8 -16.869 5.502 -3.096 1.00 0.31 H new ATOM 0 HD23 LEU A 8 -15.220 5.863 -2.532 1.00 0.31 H new ATOM 109 N GLY A 9 -14.780 0.808 -0.363 1.00 40.13 N ATOM 110 CA GLY A 9 -14.169 0.426 0.899 1.00 60.45 C ATOM 111 C GLY A 9 -13.028 -0.568 0.677 1.00 54.04 C ATOM 112 O GLY A 9 -11.918 -0.363 1.167 1.00 63.43 O ATOM 0 H GLY A 9 -15.759 0.538 -0.462 1.00 40.13 H new ATOM 0 HA2 GLY A 9 -13.790 1.313 1.407 1.00 60.45 H new ATOM 0 HA3 GLY A 9 -14.921 -0.018 1.552 1.00 60.45 H new ATOM 116 N PHE A 10 -13.340 -1.624 -0.060 1.00 2.20 N ATOM 117 CA PHE A 10 -12.354 -2.650 -0.353 1.00 3.33 C ATOM 118 C PHE A 10 -11.214 -2.088 -1.205 1.00 24.42 C ATOM 119 O PHE A 10 -10.062 -2.487 -1.047 1.00 20.42 O ATOM 120 CB PHE A 10 -13.072 -3.748 -1.142 1.00 34.04 C ATOM 121 CG PHE A 10 -12.171 -4.497 -2.125 1.00 4.44 C ATOM 122 CD1 PHE A 10 -12.430 -4.446 -3.459 1.00 5.41 C ATOM 123 CD2 PHE A 10 -11.110 -5.214 -1.666 1.00 53.34 C ATOM 124 CE1 PHE A 10 -11.594 -5.141 -4.374 1.00 35.51 C ATOM 125 CE2 PHE A 10 -10.274 -5.910 -2.579 1.00 52.44 C ATOM 126 CZ PHE A 10 -10.534 -5.859 -3.913 1.00 11.43 C ATOM 0 H PHE A 10 -14.262 -1.791 -0.463 1.00 2.20 H new ATOM 0 HA PHE A 10 -11.925 -3.030 0.574 1.00 3.33 H new ATOM 0 HB2 PHE A 10 -13.501 -4.464 -0.441 1.00 34.04 H new ATOM 0 HB3 PHE A 10 -13.902 -3.303 -1.692 1.00 34.04 H new ATOM 0 HD1 PHE A 10 -13.272 -3.877 -3.823 1.00 5.41 H new ATOM 0 HD2 PHE A 10 -10.903 -5.254 -0.607 1.00 53.34 H new ATOM 0 HE1 PHE A 10 -11.800 -5.099 -5.433 1.00 35.51 H new ATOM 0 HE2 PHE A 10 -9.432 -6.480 -2.214 1.00 52.44 H new ATOM 0 HZ PHE A 10 -9.899 -6.389 -4.607 1.00 11.43 H new ATOM 136 N LEU A 11 -11.575 -1.172 -2.090 1.00 51.34 N ATOM 137 CA LEU A 11 -10.597 -0.550 -2.967 1.00 64.35 C ATOM 138 C LEU A 11 -9.741 0.426 -2.159 1.00 21.42 C ATOM 139 O LEU A 11 -8.586 0.674 -2.501 1.00 33.21 O ATOM 140 CB LEU A 11 -11.289 0.090 -4.173 1.00 30.10 C ATOM 141 CG LEU A 11 -10.368 0.568 -5.297 1.00 15.33 C ATOM 142 CD1 LEU A 11 -9.807 -0.615 -6.087 1.00 45.23 C ATOM 143 CD2 LEU A 11 -11.084 1.574 -6.202 1.00 54.24 C ATOM 0 H LEU A 11 -12.532 -0.845 -2.219 1.00 51.34 H new ATOM 0 HA LEU A 11 -9.922 -1.301 -3.378 1.00 64.35 H new ATOM 0 HB2 LEU A 11 -11.993 -0.631 -4.588 1.00 30.10 H new ATOM 0 HB3 LEU A 11 -11.874 0.940 -3.823 1.00 30.10 H new ATOM 0 HG LEU A 11 -9.520 1.085 -4.847 1.00 15.33 H new ATOM 0 HD11 LEU A 11 -9.156 -0.247 -6.880 1.00 45.23 H new ATOM 0 HD12 LEU A 11 -9.237 -1.261 -5.419 1.00 45.23 H new ATOM 0 HD13 LEU A 11 -10.628 -1.182 -6.526 1.00 45.23 H new ATOM 0 HD21 LEU A 11 -10.407 1.898 -6.993 1.00 54.24 H new ATOM 0 HD22 LEU A 11 -11.962 1.104 -6.646 1.00 54.24 H new ATOM 0 HD23 LEU A 11 -11.393 2.437 -5.613 1.00 54.24 H new ATOM 155 N ALA A 12 -10.340 0.953 -1.102 1.00 73.52 N ATOM 156 CA ALA A 12 -9.647 1.897 -0.242 1.00 35.43 C ATOM 157 C ALA A 12 -8.553 1.162 0.537 1.00 53.44 C ATOM 158 O ALA A 12 -7.644 1.789 1.079 1.00 25.12 O ATOM 159 CB ALA A 12 -10.656 2.586 0.679 1.00 2.22 C ATOM 0 H ALA A 12 -11.298 0.744 -0.821 1.00 73.52 H new ATOM 0 HA ALA A 12 -9.165 2.674 -0.835 1.00 35.43 H new ATOM 0 HB1 ALA A 12 -10.136 3.294 1.324 1.00 2.22 H new ATOM 0 HB2 ALA A 12 -11.394 3.117 0.078 1.00 2.22 H new ATOM 0 HB3 ALA A 12 -11.159 1.838 1.292 1.00 2.22 H new ATOM 165 N ALA A 13 -8.679 -0.157 0.570 1.00 3.54 N ATOM 166 CA ALA A 13 -7.713 -0.983 1.274 1.00 42.44 C ATOM 167 C ALA A 13 -6.317 -0.727 0.701 1.00 74.53 C ATOM 168 O ALA A 13 -5.318 -0.880 1.403 1.00 42.31 O ATOM 169 CB ALA A 13 -8.126 -2.452 1.169 1.00 61.22 C ATOM 0 H ALA A 13 -9.435 -0.674 0.121 1.00 3.54 H new ATOM 0 HA ALA A 13 -7.687 -0.726 2.333 1.00 42.44 H new ATOM 0 HB1 ALA A 13 -7.402 -3.072 1.697 1.00 61.22 H new ATOM 0 HB2 ALA A 13 -9.112 -2.586 1.615 1.00 61.22 H new ATOM 0 HB3 ALA A 13 -8.160 -2.746 0.120 1.00 61.22 H new ATOM 289 N GLU A 21 -0.519 16.301 -0.140 1.00 4.21 N ATOM 290 CA GLU A 21 0.854 16.687 -0.415 1.00 2.25 C ATOM 291 C GLU A 21 1.745 16.380 0.790 1.00 54.01 C ATOM 292 O GLU A 21 2.887 15.954 0.631 1.00 65.20 O ATOM 293 CB GLU A 21 0.942 18.166 -0.799 1.00 4.11 C ATOM 294 CG GLU A 21 2.087 18.410 -1.785 1.00 65.22 C ATOM 295 CD GLU A 21 2.778 19.745 -1.503 1.00 63.01 C ATOM 296 OE1 GLU A 21 2.748 20.230 -0.362 1.00 3.23 O ATOM 297 OE2 GLU A 21 3.362 20.282 -2.521 1.00 15.52 O ATOM 0 HA GLU A 21 1.211 16.103 -1.263 1.00 2.25 H new ATOM 0 HB2 GLU A 21 -0.000 18.486 -1.244 1.00 4.11 H new ATOM 0 HB3 GLU A 21 1.093 18.769 0.096 1.00 4.11 H new ATOM 0 HG2 GLU A 21 2.812 17.599 -1.714 1.00 65.22 H new ATOM 0 HG3 GLU A 21 1.701 18.404 -2.804 1.00 65.22 H new ATOM 305 N GLN A 22 1.186 16.609 1.971 1.00 24.15 N ATOM 306 CA GLN A 22 1.915 16.362 3.203 1.00 33.42 C ATOM 307 C GLN A 22 2.333 14.892 3.287 1.00 35.00 C ATOM 308 O GLN A 22 3.503 14.587 3.516 1.00 1.51 O ATOM 309 CB GLN A 22 1.084 16.766 4.422 1.00 30.44 C ATOM 310 CG GLN A 22 1.941 17.513 5.447 1.00 51.15 C ATOM 311 CD GLN A 22 1.900 19.022 5.200 1.00 4.11 C ATOM 312 OE1 GLN A 22 0.860 19.609 4.949 1.00 44.01 O ATOM 313 NE2 GLN A 22 3.087 19.617 5.286 1.00 4.04 N ATOM 0 H GLN A 22 0.238 16.962 2.099 1.00 24.15 H new ATOM 0 HA GLN A 22 2.816 16.976 3.199 1.00 33.42 H new ATOM 0 HB2 GLN A 22 0.254 17.398 4.107 1.00 30.44 H new ATOM 0 HB3 GLN A 22 0.652 15.878 4.882 1.00 30.44 H new ATOM 0 HG2 GLN A 22 1.583 17.296 6.453 1.00 51.15 H new ATOM 0 HG3 GLN A 22 2.971 17.160 5.392 1.00 51.15 H new ATOM 0 HE21 GLN A 22 3.919 19.067 5.500 1.00 4.04 H new ATOM 0 HE22 GLN A 22 3.165 20.623 5.138 1.00 4.04 H new ATOM 322 N GLU A 23 1.354 14.020 3.099 1.00 63.12 N ATOM 323 CA GLU A 23 1.605 12.590 3.151 1.00 71.14 C ATOM 324 C GLU A 23 2.726 12.213 2.180 1.00 71.52 C ATOM 325 O GLU A 23 3.514 11.311 2.459 1.00 24.45 O ATOM 326 CB GLU A 23 0.331 11.798 2.851 1.00 61.22 C ATOM 327 CG GLU A 23 -0.276 11.229 4.136 1.00 25.21 C ATOM 328 CD GLU A 23 -1.798 11.124 4.024 1.00 2.14 C ATOM 329 OE1 GLU A 23 -2.447 12.052 3.519 1.00 51.44 O ATOM 330 OE2 GLU A 23 -2.305 10.031 4.484 1.00 13.30 O ATOM 0 H GLU A 23 0.385 14.276 2.910 1.00 63.12 H new ATOM 0 HA GLU A 23 1.923 12.333 4.161 1.00 71.14 H new ATOM 0 HB2 GLU A 23 -0.395 12.443 2.356 1.00 61.22 H new ATOM 0 HB3 GLU A 23 0.558 10.985 2.161 1.00 61.22 H new ATOM 0 HG2 GLU A 23 0.146 10.244 4.337 1.00 25.21 H new ATOM 0 HG3 GLU A 23 -0.013 11.867 4.980 1.00 25.21 H new ATOM 338 N LEU A 24 2.760 12.921 1.062 1.00 3.23 N ATOM 339 CA LEU A 24 3.771 12.671 0.048 1.00 21.13 C ATOM 340 C LEU A 24 5.128 13.169 0.554 1.00 43.14 C ATOM 341 O LEU A 24 6.153 12.530 0.323 1.00 55.33 O ATOM 342 CB LEU A 24 3.352 13.283 -1.290 1.00 54.22 C ATOM 343 CG LEU A 24 2.324 12.487 -2.098 1.00 34.21 C ATOM 344 CD1 LEU A 24 3.012 11.471 -3.012 1.00 15.41 C ATOM 345 CD2 LEU A 24 1.296 11.826 -1.177 1.00 51.22 C ATOM 0 H LEU A 24 2.104 13.668 0.835 1.00 3.23 H new ATOM 0 HA LEU A 24 3.870 11.601 -0.135 1.00 21.13 H new ATOM 0 HB2 LEU A 24 2.946 14.277 -1.101 1.00 54.22 H new ATOM 0 HB3 LEU A 24 4.244 13.414 -1.903 1.00 54.22 H new ATOM 0 HG LEU A 24 1.782 13.182 -2.740 1.00 34.21 H new ATOM 0 HD11 LEU A 24 2.259 10.919 -3.575 1.00 15.41 H new ATOM 0 HD12 LEU A 24 3.672 11.993 -3.705 1.00 15.41 H new ATOM 0 HD13 LEU A 24 3.596 10.776 -2.409 1.00 15.41 H new ATOM 0 HD21 LEU A 24 0.577 11.267 -1.776 1.00 51.22 H new ATOM 0 HD22 LEU A 24 1.804 11.147 -0.493 1.00 51.22 H new ATOM 0 HD23 LEU A 24 0.773 12.593 -0.606 1.00 51.22 H new ATOM 357 N LEU A 25 5.088 14.305 1.233 1.00 14.14 N ATOM 358 CA LEU A 25 6.301 14.897 1.772 1.00 35.52 C ATOM 359 C LEU A 25 6.935 13.927 2.773 1.00 11.20 C ATOM 360 O LEU A 25 8.158 13.824 2.853 1.00 63.04 O ATOM 361 CB LEU A 25 6.009 16.280 2.358 1.00 41.14 C ATOM 362 CG LEU A 25 6.459 17.474 1.514 1.00 11.51 C ATOM 363 CD1 LEU A 25 5.531 18.673 1.722 1.00 21.02 C ATOM 364 CD2 LEU A 25 7.921 17.825 1.796 1.00 54.11 C ATOM 0 H LEU A 25 4.235 14.832 1.423 1.00 14.14 H new ATOM 0 HA LEU A 25 7.030 15.060 0.978 1.00 35.52 H new ATOM 0 HB2 LEU A 25 4.935 16.363 2.525 1.00 41.14 H new ATOM 0 HB3 LEU A 25 6.490 16.348 3.334 1.00 41.14 H new ATOM 0 HG LEU A 25 6.392 17.194 0.463 1.00 11.51 H new ATOM 0 HD11 LEU A 25 5.873 19.508 1.111 1.00 21.02 H new ATOM 0 HD12 LEU A 25 4.516 18.402 1.431 1.00 21.02 H new ATOM 0 HD13 LEU A 25 5.542 18.964 2.772 1.00 21.02 H new ATOM 0 HD21 LEU A 25 8.215 18.677 1.183 1.00 54.11 H new ATOM 0 HD22 LEU A 25 8.038 18.078 2.850 1.00 54.11 H new ATOM 0 HD23 LEU A 25 8.553 16.970 1.556 1.00 54.11 H new ATOM 376 N GLU A 26 6.073 13.242 3.511 1.00 0.04 N ATOM 377 CA GLU A 26 6.534 12.284 4.502 1.00 53.24 C ATOM 378 C GLU A 26 7.062 11.023 3.816 1.00 33.00 C ATOM 379 O GLU A 26 8.078 10.466 4.230 1.00 54.53 O ATOM 380 CB GLU A 26 5.419 11.943 5.493 1.00 10.13 C ATOM 381 CG GLU A 26 5.776 12.417 6.904 1.00 1.24 C ATOM 382 CD GLU A 26 6.374 11.277 7.731 1.00 45.31 C ATOM 383 OE1 GLU A 26 6.894 10.306 7.162 1.00 20.10 O ATOM 384 OE2 GLU A 26 6.284 11.425 9.009 1.00 22.44 O ATOM 0 H GLU A 26 5.059 13.331 3.443 1.00 0.04 H new ATOM 0 HA GLU A 26 7.351 12.736 5.065 1.00 53.24 H new ATOM 0 HB2 GLU A 26 4.488 12.410 5.173 1.00 10.13 H new ATOM 0 HB3 GLU A 26 5.250 10.866 5.499 1.00 10.13 H new ATOM 0 HG2 GLU A 26 6.488 13.241 6.846 1.00 1.24 H new ATOM 0 HG3 GLU A 26 4.884 12.801 7.399 1.00 1.24 H new ATOM 392 N LEU A 27 6.349 10.609 2.779 1.00 42.31 N ATOM 393 CA LEU A 27 6.734 9.423 2.032 1.00 13.22 C ATOM 394 C LEU A 27 8.127 9.632 1.434 1.00 51.32 C ATOM 395 O LEU A 27 8.880 8.676 1.259 1.00 63.44 O ATOM 396 CB LEU A 27 5.665 9.074 0.994 1.00 50.30 C ATOM 397 CG LEU A 27 5.414 7.582 0.766 1.00 63.20 C ATOM 398 CD1 LEU A 27 6.651 6.901 0.177 1.00 41.12 C ATOM 399 CD2 LEU A 27 4.944 6.903 2.053 1.00 72.54 C ATOM 0 H LEU A 27 5.507 11.073 2.438 1.00 42.31 H new ATOM 0 HA LEU A 27 6.797 8.559 2.694 1.00 13.22 H new ATOM 0 HB2 LEU A 27 4.727 9.538 1.298 1.00 50.30 H new ATOM 0 HB3 LEU A 27 5.950 9.524 0.043 1.00 50.30 H new ATOM 0 HG LEU A 27 4.612 7.478 0.035 1.00 63.20 H new ATOM 0 HD11 LEU A 27 6.445 5.841 0.025 1.00 41.12 H new ATOM 0 HD12 LEU A 27 6.900 7.363 -0.778 1.00 41.12 H new ATOM 0 HD13 LEU A 27 7.490 7.013 0.864 1.00 41.12 H new ATOM 0 HD21 LEU A 27 4.773 5.843 1.864 1.00 72.54 H new ATOM 0 HD22 LEU A 27 5.707 7.015 2.823 1.00 72.54 H new ATOM 0 HD23 LEU A 27 4.017 7.366 2.391 1.00 72.54 H new ATOM 411 N ASP A 28 8.427 10.888 1.139 1.00 42.20 N ATOM 412 CA ASP A 28 9.716 11.234 0.565 1.00 1.33 C ATOM 413 C ASP A 28 10.824 10.873 1.556 1.00 2.23 C ATOM 414 O ASP A 28 11.822 10.260 1.180 1.00 70.15 O ATOM 415 CB ASP A 28 9.807 12.735 0.280 1.00 22.10 C ATOM 416 CG ASP A 28 11.115 13.192 -0.368 1.00 62.34 C ATOM 417 OD1 ASP A 28 11.832 12.396 -0.992 1.00 64.44 O ATOM 418 OD2 ASP A 28 11.395 14.442 -0.210 1.00 72.13 O ATOM 0 H ASP A 28 7.800 11.679 1.287 1.00 42.20 H new ATOM 0 HA ASP A 28 9.829 10.682 -0.368 1.00 1.33 H new ATOM 0 HB2 ASP A 28 8.979 13.017 -0.370 1.00 22.10 H new ATOM 0 HB3 ASP A 28 9.675 13.276 1.217 1.00 22.10 H new ATOM 424 N LYS A 29 10.612 11.269 2.802 1.00 63.21 N ATOM 425 CA LYS A 29 11.580 10.995 3.849 1.00 33.51 C ATOM 426 C LYS A 29 11.681 9.483 4.063 1.00 11.32 C ATOM 427 O LYS A 29 12.734 8.974 4.443 1.00 3.31 O ATOM 428 CB LYS A 29 11.231 11.773 5.120 1.00 22.35 C ATOM 429 CG LYS A 29 11.150 13.275 4.839 1.00 45.21 C ATOM 430 CD LYS A 29 10.842 14.057 6.117 1.00 61.10 C ATOM 431 CE LYS A 29 11.992 15.002 6.472 1.00 43.42 C ATOM 432 NZ LYS A 29 12.142 16.048 5.434 1.00 73.05 N ATOM 0 H LYS A 29 9.783 11.778 3.110 1.00 63.21 H new ATOM 0 HA LYS A 29 12.569 11.342 3.551 1.00 33.51 H new ATOM 0 HB2 LYS A 29 10.278 11.422 5.516 1.00 22.35 H new ATOM 0 HB3 LYS A 29 11.983 11.583 5.885 1.00 22.35 H new ATOM 0 HG2 LYS A 29 12.093 13.621 4.416 1.00 45.21 H new ATOM 0 HG3 LYS A 29 10.377 13.468 4.095 1.00 45.21 H new ATOM 0 HD2 LYS A 29 9.924 14.629 5.985 1.00 61.10 H new ATOM 0 HD3 LYS A 29 10.670 13.363 6.940 1.00 61.10 H new ATOM 0 HE2 LYS A 29 11.804 15.466 7.440 1.00 43.42 H new ATOM 0 HE3 LYS A 29 12.920 14.437 6.564 1.00 43.42 H new ATOM 0 HZ1 LYS A 29 12.608 16.882 5.846 1.00 73.05 H new ATOM 0 HZ2 LYS A 29 12.720 15.680 4.651 1.00 73.05 H new ATOM 0 HZ3 LYS A 29 11.204 16.318 5.075 1.00 73.05 H new ATOM 445 N TRP A 30 10.570 8.807 3.809 1.00 51.23 N ATOM 446 CA TRP A 30 10.519 7.364 3.967 1.00 54.13 C ATOM 447 C TRP A 30 11.449 6.740 2.926 1.00 3.02 C ATOM 448 O TRP A 30 12.450 6.116 3.276 1.00 41.22 O ATOM 449 CB TRP A 30 9.080 6.851 3.869 1.00 5.14 C ATOM 450 CG TRP A 30 8.951 5.332 3.998 1.00 13.45 C ATOM 451 CD1 TRP A 30 8.750 4.613 5.111 1.00 15.42 C ATOM 452 CD2 TRP A 30 9.020 4.369 2.926 1.00 62.30 C ATOM 453 NE1 TRP A 30 8.687 3.263 4.837 1.00 40.34 N ATOM 454 CE2 TRP A 30 8.856 3.109 3.466 1.00 50.31 C ATOM 455 CE3 TRP A 30 9.217 4.555 1.546 1.00 34.00 C ATOM 456 CZ2 TRP A 30 8.870 1.938 2.698 1.00 5.53 C ATOM 457 CZ3 TRP A 30 9.228 3.375 0.793 1.00 3.21 C ATOM 458 CH2 TRP A 30 9.064 2.100 1.320 1.00 33.24 C ATOM 0 H TRP A 30 9.698 9.233 3.495 1.00 51.23 H new ATOM 0 HA TRP A 30 10.864 7.073 4.959 1.00 54.13 H new ATOM 0 HB2 TRP A 30 8.483 7.324 4.649 1.00 5.14 H new ATOM 0 HB3 TRP A 30 8.659 7.161 2.913 1.00 5.14 H new ATOM 0 HD1 TRP A 30 8.650 5.038 6.099 1.00 15.42 H new ATOM 0 HE1 TRP A 30 8.543 2.515 5.515 1.00 40.34 H new ATOM 0 HE3 TRP A 30 9.349 5.531 1.102 1.00 34.00 H new ATOM 0 HZ2 TRP A 30 8.738 0.963 3.144 1.00 5.53 H new ATOM 0 HZ3 TRP A 30 9.374 3.462 -0.273 1.00 3.21 H new ATOM 0 HH2 TRP A 30 9.086 1.238 0.670 1.00 33.24 H new ATOM 469 N ALA A 31 11.086 6.931 1.666 1.00 21.23 N ATOM 470 CA ALA A 31 11.877 6.395 0.570 1.00 40.14 C ATOM 471 C ALA A 31 13.324 6.867 0.713 1.00 0.52 C ATOM 472 O ALA A 31 14.249 6.190 0.267 1.00 64.44 O ATOM 473 CB ALA A 31 11.253 6.816 -0.762 1.00 2.34 C ATOM 0 H ALA A 31 10.255 7.449 1.379 1.00 21.23 H new ATOM 0 HA ALA A 31 11.883 5.305 0.597 1.00 40.14 H new ATOM 0 HB1 ALA A 31 11.845 6.415 -1.584 1.00 2.34 H new ATOM 0 HB2 ALA A 31 10.236 6.430 -0.825 1.00 2.34 H new ATOM 0 HB3 ALA A 31 11.233 7.904 -0.827 1.00 2.34 H new ATOM 479 N SER A 32 13.477 8.026 1.336 1.00 12.45 N ATOM 480 CA SER A 32 14.796 8.597 1.542 1.00 24.55 C ATOM 481 C SER A 32 15.714 7.567 2.203 1.00 31.35 C ATOM 482 O SER A 32 16.920 7.557 1.959 1.00 12.32 O ATOM 483 CB SER A 32 14.721 9.865 2.395 1.00 21.04 C ATOM 484 OG SER A 32 15.756 10.789 2.071 1.00 5.21 O ATOM 0 H SER A 32 12.708 8.585 1.705 1.00 12.45 H new ATOM 0 HA SER A 32 15.206 8.870 0.570 1.00 24.55 H new ATOM 0 HB2 SER A 32 13.751 10.342 2.251 1.00 21.04 H new ATOM 0 HB3 SER A 32 14.791 9.597 3.449 1.00 21.04 H new ATOM 0 HG SER A 32 15.672 11.585 2.636 1.00 5.21 H new ATOM 490 N LEU A 33 15.110 6.725 3.027 1.00 40.05 N ATOM 491 CA LEU A 33 15.858 5.692 3.725 1.00 41.02 C ATOM 492 C LEU A 33 16.671 4.886 2.711 1.00 34.43 C ATOM 493 O LEU A 33 17.791 4.466 3.003 1.00 43.33 O ATOM 494 CB LEU A 33 14.920 4.838 4.581 1.00 22.00 C ATOM 495 CG LEU A 33 13.941 3.945 3.817 1.00 23.34 C ATOM 496 CD1 LEU A 33 14.547 2.564 3.556 1.00 53.43 C ATOM 497 CD2 LEU A 33 12.598 3.854 4.545 1.00 24.23 C ATOM 0 H LEU A 33 14.110 6.736 3.228 1.00 40.05 H new ATOM 0 HA LEU A 33 16.568 6.139 4.421 1.00 41.02 H new ATOM 0 HB2 LEU A 33 15.527 4.206 5.230 1.00 22.00 H new ATOM 0 HB3 LEU A 33 14.346 5.501 5.228 1.00 22.00 H new ATOM 0 HG LEU A 33 13.750 4.401 2.846 1.00 23.34 H new ATOM 0 HD11 LEU A 33 13.830 1.949 3.012 1.00 53.43 H new ATOM 0 HD12 LEU A 33 15.456 2.672 2.964 1.00 53.43 H new ATOM 0 HD13 LEU A 33 14.787 2.086 4.506 1.00 53.43 H new ATOM 0 HD21 LEU A 33 11.921 3.213 3.980 1.00 24.23 H new ATOM 0 HD22 LEU A 33 12.751 3.434 5.539 1.00 24.23 H new ATOM 0 HD23 LEU A 33 12.165 4.850 4.635 1.00 24.23 H new ATOM 509 N TRP A 34 16.078 4.692 1.543 1.00 31.20 N ATOM 510 CA TRP A 34 16.734 3.943 0.485 1.00 34.44 C ATOM 511 C TRP A 34 17.934 4.760 0.001 1.00 54.41 C ATOM 512 O TRP A 34 19.051 4.250 -0.067 1.00 14.32 O ATOM 513 CB TRP A 34 15.751 3.602 -0.636 1.00 31.24 C ATOM 514 CG TRP A 34 14.788 2.463 -0.294 1.00 2.13 C ATOM 515 CD1 TRP A 34 13.712 2.505 0.503 1.00 53.11 C ATOM 516 CD2 TRP A 34 14.857 1.105 -0.776 1.00 31.14 C ATOM 517 NE1 TRP A 34 13.085 1.277 0.571 1.00 22.13 N ATOM 518 CE2 TRP A 34 13.805 0.399 -0.231 1.00 44.35 C ATOM 519 CE3 TRP A 34 15.780 0.492 -1.642 1.00 12.12 C ATOM 520 CZ2 TRP A 34 13.574 -0.957 -0.493 1.00 54.42 C ATOM 521 CZ3 TRP A 34 15.535 -0.863 -1.893 1.00 24.31 C ATOM 522 CH2 TRP A 34 14.479 -1.588 -1.354 1.00 34.13 C ATOM 0 H TRP A 34 15.149 5.041 1.306 1.00 31.20 H new ATOM 0 HA TRP A 34 17.094 2.984 0.857 1.00 34.44 H new ATOM 0 HB2 TRP A 34 15.172 4.492 -0.881 1.00 31.24 H new ATOM 0 HB3 TRP A 34 16.314 3.332 -1.529 1.00 31.24 H new ATOM 0 HD1 TRP A 34 13.377 3.388 1.026 1.00 53.11 H new ATOM 0 HE1 TRP A 34 12.248 1.055 1.110 1.00 22.13 H new ATOM 0 HE3 TRP A 34 16.612 1.025 -2.079 1.00 12.12 H new ATOM 0 HZ2 TRP A 34 12.742 -1.488 -0.054 1.00 54.42 H new ATOM 0 HZ3 TRP A 34 16.215 -1.382 -2.552 1.00 24.31 H new ATOM 0 HH2 TRP A 34 14.357 -2.633 -1.598 1.00 34.13 H new ATOM 533 N ASN A 35 17.662 6.016 -0.323 1.00 42.52 N ATOM 534 CA ASN A 35 18.704 6.909 -0.800 1.00 34.51 C ATOM 535 C ASN A 35 18.781 8.131 0.118 1.00 65.11 C ATOM 536 O ASN A 35 17.973 9.051 0.002 1.00 54.14 O ATOM 537 CB ASN A 35 18.403 7.401 -2.218 1.00 74.51 C ATOM 538 CG ASN A 35 16.981 7.024 -2.638 1.00 53.10 C ATOM 539 OD1 ASN A 35 16.762 6.166 -3.477 1.00 45.32 O ATOM 540 ND2 ASN A 35 16.031 7.711 -2.010 1.00 61.22 N ATOM 0 H ASN A 35 16.734 6.436 -0.264 1.00 42.52 H new ATOM 0 HA ASN A 35 19.645 6.359 -0.802 1.00 34.51 H new ATOM 0 HB2 ASN A 35 18.525 8.483 -2.265 1.00 74.51 H new ATOM 0 HB3 ASN A 35 19.119 6.969 -2.917 1.00 74.51 H new ATOM 0 HD21 ASN A 35 15.049 7.533 -2.221 1.00 61.22 H new ATOM 0 HD22 ASN A 35 16.284 8.416 -1.318 1.00 61.22 H new