USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.674 -0.607 0.122 1.00 34.12 N ATOM 2 CA GLY A 1 2.347 -1.183 0.008 1.00 34.31 C ATOM 3 C GLY A 1 1.820 -1.149 -1.413 1.00 14.53 C ATOM 4 O GLY A 1 2.301 -1.879 -2.278 1.00 43.54 O ATOM 0 H1 GLY A 1 3.989 -0.654 1.112 1.00 34.12 H new ATOM 0 H2 GLY A 1 4.336 -1.139 -0.478 1.00 34.12 H new ATOM 0 H3 GLY A 1 3.649 0.386 -0.186 1.00 34.12 H new ATOM 0 HA2 GLY A 1 2.371 -2.215 0.359 1.00 34.31 H new ATOM 0 HA3 GLY A 1 1.662 -0.641 0.659 1.00 34.31 H new ATOM 8 N ALA A 2 0.826 -0.299 -1.653 1.00 43.01 N ATOM 9 CA ALA A 2 0.234 -0.172 -2.979 1.00 12.02 C ATOM 10 C ALA A 2 -0.853 0.897 -2.994 1.00 53.31 C ATOM 11 O ALA A 2 -1.027 1.605 -3.987 1.00 32.45 O ATOM 12 CB ALA A 2 -0.332 -1.509 -3.434 1.00 41.03 C ATOM 0 H ALA A 2 0.414 0.311 -0.947 1.00 43.01 H new ATOM 0 HA ALA A 2 1.018 0.134 -3.672 1.00 12.02 H new ATOM 0 HB1 ALA A 2 -0.771 -1.400 -4.426 1.00 41.03 H new ATOM 0 HB2 ALA A 2 0.467 -2.249 -3.471 1.00 41.03 H new ATOM 0 HB3 ALA A 2 -1.099 -1.837 -2.732 1.00 41.03 H new ATOM 18 N TRP A 3 -1.582 1.009 -1.889 1.00 42.14 N ATOM 19 CA TRP A 3 -2.653 1.993 -1.777 1.00 31.51 C ATOM 20 C TRP A 3 -2.093 3.410 -1.777 1.00 4.52 C ATOM 21 O TRP A 3 -2.741 4.345 -2.248 1.00 45.25 O ATOM 22 CB TRP A 3 -3.463 1.751 -0.502 1.00 51.01 C ATOM 23 CG TRP A 3 -2.667 1.942 0.753 1.00 3.50 C ATOM 24 CD1 TRP A 3 -2.017 0.976 1.467 1.00 14.21 C ATOM 25 CD2 TRP A 3 -2.437 3.176 1.443 1.00 53.14 C ATOM 26 NE1 TRP A 3 -1.398 1.535 2.559 1.00 32.11 N ATOM 27 CE2 TRP A 3 -1.640 2.883 2.566 1.00 1.22 C ATOM 28 CE3 TRP A 3 -2.826 4.500 1.219 1.00 31.43 C ATOM 29 CZ2 TRP A 3 -1.227 3.866 3.462 1.00 20.21 C ATOM 30 CZ3 TRP A 3 -2.416 5.474 2.109 1.00 23.45 C ATOM 31 CH2 TRP A 3 -1.622 5.153 3.219 1.00 13.11 C ATOM 0 H TRP A 3 -1.451 0.431 -1.059 1.00 42.14 H new ATOM 0 HA TRP A 3 -3.307 1.882 -2.642 1.00 31.51 H new ATOM 0 HB2 TRP A 3 -4.317 2.428 -0.489 1.00 51.01 H new ATOM 0 HB3 TRP A 3 -3.861 0.736 -0.520 1.00 51.01 H new ATOM 0 HD1 TRP A 3 -1.993 -0.073 1.211 1.00 14.21 H new ATOM 0 HE1 TRP A 3 -0.847 1.028 3.252 1.00 32.11 H new ATOM 0 HE3 TRP A 3 -3.436 4.757 0.366 1.00 31.43 H new ATOM 0 HZ2 TRP A 3 -0.616 3.621 4.318 1.00 20.21 H new ATOM 0 HZ3 TRP A 3 -2.712 6.500 1.947 1.00 23.45 H new ATOM 0 HH2 TRP A 3 -1.316 5.937 3.896 1.00 13.11 H new ATOM 42 N LYS A 4 -0.885 3.565 -1.245 1.00 63.42 N ATOM 43 CA LYS A 4 -0.235 4.869 -1.185 1.00 35.31 C ATOM 44 C LYS A 4 0.161 5.344 -2.579 1.00 52.21 C ATOM 45 O LYS A 4 0.263 6.544 -2.830 1.00 12.21 O ATOM 46 CB LYS A 4 1.001 4.805 -0.286 1.00 22.42 C ATOM 47 CG LYS A 4 1.569 6.169 0.066 1.00 32.11 C ATOM 48 CD LYS A 4 3.088 6.152 0.090 1.00 70.51 C ATOM 49 CE LYS A 4 3.673 6.889 -1.105 1.00 74.21 C ATOM 50 NZ LYS A 4 4.721 6.086 -1.793 1.00 41.15 N ATOM 0 H LYS A 4 -0.336 2.802 -0.849 1.00 63.42 H new ATOM 0 HA LYS A 4 -0.945 5.582 -0.765 1.00 35.31 H new ATOM 0 HB2 LYS A 4 0.744 4.280 0.634 1.00 22.42 H new ATOM 0 HB3 LYS A 4 1.772 4.217 -0.784 1.00 22.42 H new ATOM 0 HG2 LYS A 4 1.224 6.906 -0.659 1.00 32.11 H new ATOM 0 HG3 LYS A 4 1.192 6.480 1.040 1.00 32.11 H new ATOM 0 HD2 LYS A 4 3.443 6.612 1.012 1.00 70.51 H new ATOM 0 HD3 LYS A 4 3.441 5.121 0.091 1.00 70.51 H new ATOM 0 HE2 LYS A 4 2.877 7.127 -1.810 1.00 74.21 H new ATOM 0 HE3 LYS A 4 4.100 7.836 -0.774 1.00 74.21 H new ATOM 0 HZ1 LYS A 4 5.095 6.623 -2.602 1.00 41.15 H new ATOM 0 HZ2 LYS A 4 5.493 5.880 -1.128 1.00 41.15 H new ATOM 0 HZ3 LYS A 4 4.308 5.193 -2.131 1.00 41.15 H new ATOM 64 N ASN A 5 0.381 4.395 -3.483 1.00 24.23 N ATOM 65 CA ASN A 5 0.766 4.718 -4.852 1.00 75.51 C ATOM 66 C ASN A 5 -0.241 5.671 -5.489 1.00 70.21 C ATOM 67 O ASN A 5 0.129 6.719 -6.018 1.00 43.10 O ATOM 68 CB ASN A 5 0.875 3.440 -5.688 1.00 14.44 C ATOM 69 CG ASN A 5 2.077 3.455 -6.612 1.00 10.13 C ATOM 70 OD1 ASN A 5 2.132 4.233 -7.565 1.00 30.44 O ATOM 71 ND2 ASN A 5 3.048 2.593 -6.333 1.00 75.43 N ATOM 0 H ASN A 5 0.299 3.396 -3.292 1.00 24.23 H new ATOM 0 HA ASN A 5 1.738 5.210 -4.824 1.00 75.51 H new ATOM 0 HB2 ASN A 5 0.942 2.579 -5.023 1.00 14.44 H new ATOM 0 HB3 ASN A 5 -0.033 3.317 -6.279 1.00 14.44 H new ATOM 0 HD21 ASN A 5 3.882 2.557 -6.919 1.00 75.43 H new ATOM 0 HD22 ASN A 5 2.960 1.967 -5.533 1.00 75.43 H new ATOM 78 N PHE A 6 -1.516 5.300 -5.434 1.00 21.20 N ATOM 79 CA PHE A 6 -2.577 6.121 -6.006 1.00 4.24 C ATOM 80 C PHE A 6 -2.494 7.554 -5.487 1.00 71.02 C ATOM 81 O PHE A 6 -2.462 8.506 -6.267 1.00 3.34 O ATOM 82 CB PHE A 6 -3.946 5.525 -5.675 1.00 15.31 C ATOM 83 CG PHE A 6 -5.053 6.044 -6.549 1.00 4.14 C ATOM 84 CD1 PHE A 6 -5.448 7.370 -6.474 1.00 74.30 C ATOM 85 CD2 PHE A 6 -5.697 5.206 -7.444 1.00 61.31 C ATOM 86 CE1 PHE A 6 -6.466 7.850 -7.277 1.00 3.51 C ATOM 87 CE2 PHE A 6 -6.714 5.681 -8.250 1.00 34.13 C ATOM 88 CZ PHE A 6 -7.100 7.004 -8.165 1.00 52.52 C ATOM 0 H PHE A 6 -1.840 4.436 -4.999 1.00 21.20 H new ATOM 0 HA PHE A 6 -2.448 6.137 -7.088 1.00 4.24 H new ATOM 0 HB2 PHE A 6 -3.895 4.441 -5.773 1.00 15.31 H new ATOM 0 HB3 PHE A 6 -4.185 5.740 -4.633 1.00 15.31 H new ATOM 0 HD1 PHE A 6 -4.955 8.036 -5.781 1.00 74.30 H new ATOM 0 HD2 PHE A 6 -5.401 4.170 -7.513 1.00 61.31 H new ATOM 0 HE1 PHE A 6 -6.765 8.886 -7.210 1.00 3.51 H new ATOM 0 HE2 PHE A 6 -7.207 5.018 -8.946 1.00 34.13 H new ATOM 0 HZ PHE A 6 -7.897 7.376 -8.792 1.00 52.52 H new ATOM 98 N TRP A 7 -2.461 7.698 -4.167 1.00 71.14 N ATOM 99 CA TRP A 7 -2.383 9.014 -3.544 1.00 51.20 C ATOM 100 C TRP A 7 -1.222 9.820 -4.117 1.00 33.11 C ATOM 101 O TRP A 7 -1.332 11.030 -4.313 1.00 3.24 O ATOM 102 CB TRP A 7 -2.225 8.875 -2.029 1.00 50.10 C ATOM 103 CG TRP A 7 -3.462 8.374 -1.346 1.00 43.43 C ATOM 104 CD1 TRP A 7 -3.553 7.313 -0.492 1.00 14.14 C ATOM 105 CD2 TRP A 7 -4.783 8.914 -1.463 1.00 21.42 C ATOM 106 NE1 TRP A 7 -4.852 7.160 -0.070 1.00 12.12 N ATOM 107 CE2 TRP A 7 -5.626 8.130 -0.650 1.00 62.15 C ATOM 108 CE3 TRP A 7 -5.336 9.983 -2.172 1.00 44.13 C ATOM 109 CZ2 TRP A 7 -6.990 8.383 -0.531 1.00 43.12 C ATOM 110 CZ3 TRP A 7 -6.689 10.233 -2.053 1.00 75.20 C ATOM 111 CH2 TRP A 7 -7.504 9.436 -1.237 1.00 51.42 C ATOM 0 H TRP A 7 -2.487 6.920 -3.508 1.00 71.14 H new ATOM 0 HA TRP A 7 -3.310 9.545 -3.758 1.00 51.20 H new ATOM 0 HB2 TRP A 7 -1.401 8.194 -1.818 1.00 50.10 H new ATOM 0 HB3 TRP A 7 -1.954 9.843 -1.609 1.00 50.10 H new ATOM 0 HD1 TRP A 7 -2.726 6.686 -0.192 1.00 14.14 H new ATOM 0 HE1 TRP A 7 -5.186 6.441 0.571 1.00 12.12 H new ATOM 0 HE3 TRP A 7 -4.716 10.603 -2.802 1.00 44.13 H new ATOM 0 HZ2 TRP A 7 -7.620 7.770 0.096 1.00 43.12 H new ATOM 0 HZ3 TRP A 7 -7.127 11.056 -2.598 1.00 75.20 H new ATOM 0 HH2 TRP A 7 -8.558 9.658 -1.164 1.00 51.42 H new ATOM 122 N SER A 8 -0.111 9.141 -4.384 1.00 11.11 N ATOM 123 CA SER A 8 1.071 9.795 -4.931 1.00 44.53 C ATOM 124 C SER A 8 0.768 10.416 -6.292 1.00 22.12 C ATOM 125 O SER A 8 1.243 11.506 -6.609 1.00 3.31 O ATOM 126 CB SER A 8 2.221 8.794 -5.060 1.00 10.24 C ATOM 127 OG SER A 8 3.477 9.443 -4.958 1.00 15.34 O ATOM 0 H SER A 8 -0.005 8.138 -4.230 1.00 11.11 H new ATOM 0 HA SER A 8 1.365 10.590 -4.245 1.00 44.53 H new ATOM 0 HB2 SER A 8 2.136 8.036 -4.282 1.00 10.24 H new ATOM 0 HB3 SER A 8 2.152 8.277 -6.017 1.00 10.24 H new ATOM 0 HG SER A 8 4.195 8.781 -5.042 1.00 15.34 H new ATOM 133 N SER A 9 -0.027 9.713 -7.092 1.00 65.50 N ATOM 134 CA SER A 9 -0.391 10.191 -8.420 1.00 51.13 C ATOM 135 C SER A 9 -1.173 11.498 -8.331 1.00 41.22 C ATOM 136 O SER A 9 -0.881 12.460 -9.043 1.00 44.01 O ATOM 137 CB SER A 9 -1.220 9.137 -9.156 1.00 35.44 C ATOM 138 OG SER A 9 -0.507 8.605 -10.258 1.00 71.45 O ATOM 0 H SER A 9 -0.431 8.810 -6.843 1.00 65.50 H new ATOM 0 HA SER A 9 0.528 10.374 -8.977 1.00 51.13 H new ATOM 0 HB2 SER A 9 -1.485 8.334 -8.469 1.00 35.44 H new ATOM 0 HB3 SER A 9 -2.153 9.581 -9.503 1.00 35.44 H new ATOM 0 HG SER A 9 -1.058 7.933 -10.710 1.00 71.45 H new ATOM 144 N LEU A 10 -2.168 11.526 -7.452 1.00 75.31 N ATOM 145 CA LEU A 10 -2.994 12.714 -7.268 1.00 51.32 C ATOM 146 C LEU A 10 -2.157 13.887 -6.768 1.00 22.24 C ATOM 147 O LEU A 10 -2.333 15.022 -7.210 1.00 71.03 O ATOM 148 CB LEU A 10 -4.127 12.425 -6.283 1.00 34.55 C ATOM 149 CG LEU A 10 -4.940 11.157 -6.548 1.00 21.42 C ATOM 150 CD1 LEU A 10 -5.846 10.846 -5.366 1.00 43.13 C ATOM 151 CD2 LEU A 10 -5.756 11.303 -7.824 1.00 10.33 C ATOM 0 H LEU A 10 -2.423 10.739 -6.855 1.00 75.31 H new ATOM 0 HA LEU A 10 -3.421 12.982 -8.234 1.00 51.32 H new ATOM 0 HB2 LEU A 10 -3.702 12.358 -5.281 1.00 34.55 H new ATOM 0 HB3 LEU A 10 -4.808 13.276 -6.284 1.00 34.55 H new ATOM 0 HG LEU A 10 -4.247 10.325 -6.677 1.00 21.42 H new ATOM 0 HD11 LEU A 10 -6.416 9.941 -5.573 1.00 43.13 H new ATOM 0 HD12 LEU A 10 -5.240 10.697 -4.472 1.00 43.13 H new ATOM 0 HD13 LEU A 10 -6.532 11.678 -5.204 1.00 43.13 H new ATOM 0 HD21 LEU A 10 -6.328 10.391 -7.996 1.00 10.33 H new ATOM 0 HD22 LEU A 10 -6.439 12.147 -7.725 1.00 10.33 H new ATOM 0 HD23 LEU A 10 -5.086 11.476 -8.666 1.00 10.33 H new ATOM 163 N ARG A 11 -1.244 13.604 -5.844 1.00 31.20 N ATOM 164 CA ARG A 11 -0.379 14.635 -5.284 1.00 64.21 C ATOM 165 C ARG A 11 0.333 15.407 -6.391 1.00 11.40 C ATOM 166 O ARG A 11 0.423 16.635 -6.348 1.00 34.42 O ATOM 167 CB ARG A 11 0.651 14.009 -4.341 1.00 50.51 C ATOM 168 CG ARG A 11 1.509 15.031 -3.613 1.00 21.14 C ATOM 169 CD ARG A 11 2.621 14.361 -2.820 1.00 72.14 C ATOM 170 NE ARG A 11 3.740 15.266 -2.575 1.00 2.20 N ATOM 171 CZ ARG A 11 4.815 14.931 -1.870 1.00 43.34 C ATOM 172 NH1 ARG A 11 4.916 13.718 -1.345 1.00 2.32 N ATOM 173 NH2 ARG A 11 5.793 15.811 -1.691 1.00 33.43 N ATOM 0 H ARG A 11 -1.085 12.669 -5.468 1.00 31.20 H new ATOM 0 HA ARG A 11 -1.002 15.331 -4.722 1.00 64.21 H new ATOM 0 HB2 ARG A 11 0.132 13.393 -3.606 1.00 50.51 H new ATOM 0 HB3 ARG A 11 1.299 13.345 -4.913 1.00 50.51 H new ATOM 0 HG2 ARG A 11 1.942 15.724 -4.334 1.00 21.14 H new ATOM 0 HG3 ARG A 11 0.885 15.619 -2.941 1.00 21.14 H new ATOM 0 HD2 ARG A 11 2.225 14.008 -1.868 1.00 72.14 H new ATOM 0 HD3 ARG A 11 2.976 13.485 -3.362 1.00 72.14 H new ATOM 0 HE ARG A 11 3.694 16.207 -2.966 1.00 2.20 H new ATOM 0 HH11 ARG A 11 4.167 13.039 -1.482 1.00 2.32 H new ATOM 0 HH12 ARG A 11 5.743 13.464 -0.804 1.00 2.32 H new ATOM 0 HH21 ARG A 11 5.719 16.745 -2.095 1.00 33.43 H new ATOM 0 HH22 ARG A 11 6.618 15.553 -1.150 1.00 33.43 H new ATOM 187 N LYS A 12 0.838 14.681 -7.382 1.00 70.30 N ATOM 188 CA LYS A 12 1.541 15.296 -8.501 1.00 41.13 C ATOM 189 C LYS A 12 0.636 16.277 -9.239 1.00 50.32 C ATOM 190 O LYS A 12 1.073 17.351 -9.651 1.00 1.12 O ATOM 191 CB LYS A 12 2.042 14.221 -9.469 1.00 11.32 C ATOM 192 CG LYS A 12 3.506 13.866 -9.279 1.00 5.54 C ATOM 193 CD LYS A 12 3.785 13.388 -7.864 1.00 21.14 C ATOM 194 CE LYS A 12 4.349 14.505 -6.998 1.00 73.34 C ATOM 195 NZ LYS A 12 5.533 14.056 -6.215 1.00 31.40 N ATOM 0 H LYS A 12 0.773 13.664 -7.433 1.00 70.30 H new ATOM 0 HA LYS A 12 2.395 15.845 -8.103 1.00 41.13 H new ATOM 0 HB2 LYS A 12 1.439 13.321 -9.343 1.00 11.32 H new ATOM 0 HB3 LYS A 12 1.890 14.566 -10.492 1.00 11.32 H new ATOM 0 HG2 LYS A 12 3.788 13.088 -9.989 1.00 5.54 H new ATOM 0 HG3 LYS A 12 4.124 14.737 -9.498 1.00 5.54 H new ATOM 0 HD2 LYS A 12 2.865 13.010 -7.418 1.00 21.14 H new ATOM 0 HD3 LYS A 12 4.490 12.557 -7.892 1.00 21.14 H new ATOM 0 HE2 LYS A 12 4.630 15.348 -7.630 1.00 73.34 H new ATOM 0 HE3 LYS A 12 3.577 14.861 -6.316 1.00 73.34 H new ATOM 0 HZ1 LYS A 12 5.888 14.845 -5.638 1.00 31.40 H new ATOM 0 HZ2 LYS A 12 5.260 13.268 -5.593 1.00 31.40 H new ATOM 0 HZ3 LYS A 12 6.280 13.740 -6.866 1.00 31.40 H new ATOM 209 N GLY A 13 -0.629 15.901 -9.402 1.00 11.31 N ATOM 210 CA GLY A 13 -1.576 16.760 -10.089 1.00 2.31 C ATOM 211 C GLY A 13 -1.807 18.069 -9.359 1.00 71.41 C ATOM 212 O GLY A 13 -1.736 19.142 -9.957 1.00 53.41 O ATOM 0 H GLY A 13 -1.015 15.017 -9.071 1.00 11.31 H new ATOM 0 HA2 GLY A 13 -1.210 16.968 -11.094 1.00 2.31 H new ATOM 0 HA3 GLY A 13 -2.525 16.236 -10.197 1.00 2.31 H new ATOM 216 N PHE A 14 -2.086 17.980 -8.063 1.00 33.21 N ATOM 217 CA PHE A 14 -2.332 19.166 -7.251 1.00 22.12 C ATOM 218 C PHE A 14 -1.069 20.013 -7.129 1.00 45.15 C ATOM 219 O PHE A 14 -1.138 21.232 -6.967 1.00 72.40 O ATOM 220 CB PHE A 14 -2.826 18.764 -5.859 1.00 45.14 C ATOM 221 CG PHE A 14 -3.298 19.925 -5.032 1.00 41.54 C ATOM 222 CD1 PHE A 14 -2.395 20.697 -4.319 1.00 15.52 C ATOM 223 CD2 PHE A 14 -4.645 20.245 -4.968 1.00 63.22 C ATOM 224 CE1 PHE A 14 -2.827 21.767 -3.557 1.00 42.21 C ATOM 225 CE2 PHE A 14 -5.082 21.313 -4.209 1.00 2.54 C ATOM 226 CZ PHE A 14 -4.172 22.075 -3.501 1.00 60.22 C ATOM 0 H PHE A 14 -2.147 17.099 -7.552 1.00 33.21 H new ATOM 0 HA PHE A 14 -3.101 19.760 -7.745 1.00 22.12 H new ATOM 0 HB2 PHE A 14 -3.641 18.048 -5.964 1.00 45.14 H new ATOM 0 HB3 PHE A 14 -2.021 18.255 -5.330 1.00 45.14 H new ATOM 0 HD1 PHE A 14 -1.342 20.460 -4.359 1.00 15.52 H new ATOM 0 HD2 PHE A 14 -5.361 19.652 -5.518 1.00 63.22 H new ATOM 0 HE1 PHE A 14 -2.113 22.361 -3.006 1.00 42.21 H new ATOM 0 HE2 PHE A 14 -6.134 21.553 -4.169 1.00 2.54 H new ATOM 0 HZ PHE A 14 -4.512 22.909 -2.905 1.00 60.22 H new ATOM 236 N TYR A 15 0.085 19.359 -7.209 1.00 32.10 N ATOM 237 CA TYR A 15 1.364 20.050 -7.105 1.00 43.42 C ATOM 238 C TYR A 15 1.449 21.193 -8.112 1.00 44.14 C ATOM 239 O TYR A 15 2.083 22.217 -7.855 1.00 21.31 O ATOM 240 CB TYR A 15 2.517 19.070 -7.330 1.00 41.52 C ATOM 241 CG TYR A 15 3.733 19.360 -6.479 1.00 71.02 C ATOM 242 CD1 TYR A 15 4.450 20.539 -6.636 1.00 3.42 C ATOM 243 CD2 TYR A 15 4.163 18.454 -5.518 1.00 5.15 C ATOM 244 CE1 TYR A 15 5.562 20.807 -5.861 1.00 10.50 C ATOM 245 CE2 TYR A 15 5.273 18.715 -4.737 1.00 63.51 C ATOM 246 CZ TYR A 15 5.969 19.892 -4.913 1.00 4.21 C ATOM 247 OH TYR A 15 7.076 20.156 -4.138 1.00 55.21 O ATOM 0 H TYR A 15 0.160 18.351 -7.346 1.00 32.10 H new ATOM 0 HA TYR A 15 1.442 20.468 -6.101 1.00 43.42 H new ATOM 0 HB2 TYR A 15 2.169 18.059 -7.119 1.00 41.52 H new ATOM 0 HB3 TYR A 15 2.805 19.096 -8.381 1.00 41.52 H new ATOM 0 HD1 TYR A 15 4.133 21.259 -7.376 1.00 3.42 H new ATOM 0 HD2 TYR A 15 3.621 17.530 -5.379 1.00 5.15 H new ATOM 0 HE1 TYR A 15 6.109 21.728 -5.997 1.00 10.50 H new ATOM 0 HE2 TYR A 15 5.593 18.001 -3.993 1.00 63.51 H new ATOM 0 HH TYR A 15 7.227 19.411 -3.519 1.00 55.21 H new ATOM 257 N ASP A 16 0.806 21.010 -9.260 1.00 51.21 N ATOM 258 CA ASP A 16 0.806 22.025 -10.307 1.00 0.40 C ATOM 259 C ASP A 16 -0.574 22.659 -10.450 1.00 74.20 C ATOM 260 O ASP A 16 -0.940 23.139 -11.522 1.00 11.21 O ATOM 261 CB ASP A 16 1.241 21.414 -11.640 1.00 11.12 C ATOM 262 CG ASP A 16 1.940 22.417 -12.536 1.00 42.11 C ATOM 263 OD1 ASP A 16 2.048 23.596 -12.137 1.00 75.14 O ATOM 264 OD2 ASP A 16 2.381 22.023 -13.636 1.00 11.11 O ATOM 0 H ASP A 16 0.278 20.168 -9.489 1.00 51.21 H new ATOM 0 HA ASP A 16 1.515 22.803 -10.024 1.00 0.40 H new ATOM 0 HB2 ASP A 16 1.909 20.574 -11.450 1.00 11.12 H new ATOM 0 HB3 ASP A 16 0.367 21.017 -12.157 1.00 11.12 H new ATOM 269 N GLY A 17 -1.338 22.655 -9.361 1.00 63.43 N ATOM 270 CA GLY A 17 -2.670 23.230 -9.387 1.00 3.20 C ATOM 271 C GLY A 17 -2.778 24.480 -8.536 1.00 62.11 C ATOM 272 O GLY A 17 -3.150 25.544 -9.030 1.00 24.21 O ATOM 0 H GLY A 17 -1.058 22.264 -8.462 1.00 63.43 H new ATOM 0 HA2 GLY A 17 -2.939 23.470 -10.416 1.00 3.20 H new ATOM 0 HA3 GLY A 17 -3.389 22.490 -9.034 1.00 3.20 H new ATOM 276 N GLU A 18 -2.453 24.351 -7.253 1.00 74.33 N ATOM 277 CA GLU A 18 -2.519 25.479 -6.332 1.00 42.11 C ATOM 278 C GLU A 18 -1.194 26.235 -6.303 1.00 25.03 C ATOM 279 O GLU A 18 -1.163 27.461 -6.409 1.00 74.54 O ATOM 280 CB GLU A 18 -2.875 24.997 -4.924 1.00 62.23 C ATOM 281 CG GLU A 18 -3.519 26.067 -4.059 1.00 22.10 C ATOM 282 CD GLU A 18 -5.020 26.152 -4.257 1.00 22.23 C ATOM 283 OE1 GLU A 18 -5.510 25.658 -5.294 1.00 43.10 O ATOM 284 OE2 GLU A 18 -5.704 26.712 -3.375 1.00 72.31 O ATOM 0 H GLU A 18 -2.142 23.477 -6.829 1.00 74.33 H new ATOM 0 HA GLU A 18 -3.297 26.157 -6.683 1.00 42.11 H new ATOM 0 HB2 GLU A 18 -3.553 24.147 -5.001 1.00 62.23 H new ATOM 0 HB3 GLU A 18 -1.970 24.640 -4.432 1.00 62.23 H new ATOM 0 HG2 GLU A 18 -3.306 25.858 -3.011 1.00 22.10 H new ATOM 0 HG3 GLU A 18 -3.071 27.033 -4.289 1.00 22.10 H new ATOM 291 N ALA A 19 -0.100 25.494 -6.157 1.00 2.24 N ATOM 292 CA ALA A 19 1.228 26.093 -6.114 1.00 44.15 C ATOM 293 C ALA A 19 1.568 26.769 -7.438 1.00 41.15 C ATOM 294 O ALA A 19 2.388 27.685 -7.487 1.00 21.13 O ATOM 295 CB ALA A 19 2.272 25.039 -5.775 1.00 10.33 C ATOM 0 H ALA A 19 -0.108 24.478 -6.067 1.00 2.24 H new ATOM 0 HA ALA A 19 1.230 26.855 -5.335 1.00 44.15 H new ATOM 0 HB1 ALA A 19 3.259 25.501 -5.746 1.00 10.33 H new ATOM 0 HB2 ALA A 19 2.047 24.604 -4.802 1.00 10.33 H new ATOM 0 HB3 ALA A 19 2.259 24.257 -6.534 1.00 10.33 H new ATOM 301 N GLY A 20 0.932 26.311 -8.512 1.00 60.53 N ATOM 302 CA GLY A 20 1.181 26.882 -9.823 1.00 4.23 C ATOM 303 C GLY A 20 0.881 28.367 -9.874 1.00 43.20 C ATOM 304 O GLY A 20 1.505 29.107 -10.635 1.00 53.21 O ATOM 0 H GLY A 20 0.248 25.554 -8.498 1.00 60.53 H new ATOM 0 HA2 GLY A 20 2.223 26.715 -10.097 1.00 4.23 H new ATOM 0 HA3 GLY A 20 0.570 26.365 -10.563 1.00 4.23 H new ATOM 308 N ARG A 21 -0.077 28.804 -9.063 1.00 70.04 N ATOM 309 CA ARG A 21 -0.461 30.210 -9.022 1.00 25.11 C ATOM 310 C ARG A 21 0.372 30.971 -7.994 1.00 65.53 C ATOM 311 O ARG A 21 0.801 32.098 -8.240 1.00 23.52 O ATOM 312 CB ARG A 21 -1.948 30.345 -8.690 1.00 4.33 C ATOM 313 CG ARG A 21 -2.412 31.786 -8.552 1.00 73.11 C ATOM 314 CD ARG A 21 -3.910 31.867 -8.303 1.00 32.21 C ATOM 315 NE ARG A 21 -4.216 32.250 -6.927 1.00 54.44 N ATOM 316 CZ ARG A 21 -5.424 32.142 -6.386 1.00 14.12 C ATOM 317 NH1 ARG A 21 -6.434 31.664 -7.100 1.00 32.23 N ATOM 318 NH2 ARG A 21 -5.624 32.512 -5.127 1.00 52.23 N ATOM 0 H ARG A 21 -0.601 28.205 -8.426 1.00 70.04 H new ATOM 0 HA ARG A 21 -0.275 30.641 -10.006 1.00 25.11 H new ATOM 0 HB2 ARG A 21 -2.532 29.857 -9.471 1.00 4.33 H new ATOM 0 HB3 ARG A 21 -2.154 29.815 -7.760 1.00 4.33 H new ATOM 0 HG2 ARG A 21 -1.879 32.264 -7.730 1.00 73.11 H new ATOM 0 HG3 ARG A 21 -2.162 32.338 -9.458 1.00 73.11 H new ATOM 0 HD2 ARG A 21 -4.353 32.590 -8.988 1.00 32.21 H new ATOM 0 HD3 ARG A 21 -4.366 30.901 -8.521 1.00 32.21 H new ATOM 0 HE ARG A 21 -3.461 32.621 -6.350 1.00 54.44 H new ATOM 0 HH11 ARG A 21 -6.284 31.378 -8.068 1.00 32.23 H new ATOM 0 HH12 ARG A 21 -7.361 31.582 -6.682 1.00 32.23 H new ATOM 0 HH21 ARG A 21 -4.850 32.880 -4.574 1.00 52.23 H new ATOM 0 HH22 ARG A 21 -6.552 32.429 -4.712 1.00 52.23 H new ATOM 332 N ALA A 22 0.597 30.346 -6.843 1.00 33.12 N ATOM 333 CA ALA A 22 1.379 30.963 -5.779 1.00 21.11 C ATOM 334 C ALA A 22 2.152 29.914 -4.987 1.00 20.22 C ATOM 335 O ALA A 22 1.561 29.009 -4.396 1.00 64.24 O ATOM 336 CB ALA A 22 0.474 31.764 -4.855 1.00 31.24 C ATOM 0 H ALA A 22 0.249 29.413 -6.624 1.00 33.12 H new ATOM 0 HA ALA A 22 2.101 31.639 -6.238 1.00 21.11 H new ATOM 0 HB1 ALA A 22 1.072 32.219 -4.065 1.00 31.24 H new ATOM 0 HB2 ALA A 22 -0.029 32.545 -5.425 1.00 31.24 H new ATOM 0 HB3 ALA A 22 -0.270 31.103 -4.411 1.00 31.24 H new ATOM 342 N ILE A 23 3.475 30.041 -4.979 1.00 74.10 N ATOM 343 CA ILE A 23 4.327 29.103 -4.259 1.00 4.41 C ATOM 344 C ILE A 23 4.571 29.570 -2.828 1.00 22.13 C ATOM 345 O ILE A 23 4.457 28.790 -1.882 1.00 13.21 O ATOM 346 CB ILE A 23 5.684 28.919 -4.965 1.00 54.40 C ATOM 347 CG1 ILE A 23 5.473 28.623 -6.451 1.00 44.33 C ATOM 348 CG2 ILE A 23 6.478 27.803 -4.304 1.00 73.40 C ATOM 349 CD1 ILE A 23 6.764 28.474 -7.226 1.00 50.32 C ATOM 0 H ILE A 23 3.979 30.784 -5.463 1.00 74.10 H new ATOM 0 HA ILE A 23 3.802 28.148 -4.243 1.00 4.41 H new ATOM 0 HB ILE A 23 6.253 29.844 -4.875 1.00 54.40 H new ATOM 0 HG12 ILE A 23 4.890 27.707 -6.552 1.00 44.33 H new ATOM 0 HG13 ILE A 23 4.884 29.426 -6.893 1.00 44.33 H new ATOM 0 HG21 ILE A 23 7.434 27.685 -4.814 1.00 73.40 H new ATOM 0 HG22 ILE A 23 6.653 28.052 -3.257 1.00 73.40 H new ATOM 0 HG23 ILE A 23 5.916 26.871 -4.366 1.00 73.40 H new ATOM 0 HD11 ILE A 23 6.539 28.265 -8.272 1.00 50.32 H new ATOM 0 HD12 ILE A 23 7.339 29.397 -7.156 1.00 50.32 H new ATOM 0 HD13 ILE A 23 7.346 27.652 -6.809 1.00 50.32 H new ATOM 361 N ARG A 24 4.906 30.847 -2.676 1.00 42.04 N ATOM 362 CA ARG A 24 5.166 31.418 -1.360 1.00 54.13 C ATOM 363 C ARG A 24 4.302 32.654 -1.124 1.00 31.40 C ATOM 364 O ARG A 24 3.594 32.745 -0.121 1.00 55.43 O ATOM 365 CB ARG A 24 6.645 31.783 -1.221 1.00 72.45 C ATOM 366 CG ARG A 24 7.370 30.988 -0.147 1.00 54.33 C ATOM 367 CD ARG A 24 7.364 29.499 -0.457 1.00 4.45 C ATOM 368 NE ARG A 24 8.137 28.735 0.519 1.00 13.03 N ATOM 369 CZ ARG A 24 8.335 27.424 0.435 1.00 1.24 C ATOM 370 NH1 ARG A 24 7.821 26.736 -0.575 1.00 22.15 N ATOM 371 NH2 ARG A 24 9.049 26.799 1.363 1.00 45.43 N ATOM 0 H ARG A 24 5.004 31.506 -3.448 1.00 42.04 H new ATOM 0 HA ARG A 24 4.912 30.669 -0.610 1.00 54.13 H new ATOM 0 HB2 ARG A 24 7.142 31.622 -2.178 1.00 72.45 H new ATOM 0 HB3 ARG A 24 6.728 32.846 -0.993 1.00 72.45 H new ATOM 0 HG2 ARG A 24 8.398 31.339 -0.064 1.00 54.33 H new ATOM 0 HG3 ARG A 24 6.895 31.162 0.819 1.00 54.33 H new ATOM 0 HD2 ARG A 24 6.337 29.135 -0.471 1.00 4.45 H new ATOM 0 HD3 ARG A 24 7.774 29.334 -1.454 1.00 4.45 H new ATOM 0 HE ARG A 24 8.547 29.235 1.308 1.00 13.03 H new ATOM 0 HH11 ARG A 24 7.272 27.213 -1.290 1.00 22.15 H new ATOM 0 HH12 ARG A 24 7.975 25.730 -0.637 1.00 22.15 H new ATOM 0 HH21 ARG A 24 9.446 27.325 2.141 1.00 45.43 H new ATOM 0 HH22 ARG A 24 9.201 25.792 1.298 1.00 45.43 H new ATOM 385 N ARG A 25 4.367 33.601 -2.054 1.00 14.13 N ATOM 386 CA ARG A 25 3.592 34.832 -1.946 1.00 22.43 C ATOM 387 C ARG A 25 2.187 34.641 -2.510 1.00 3.20 C ATOM 388 O ARG A 25 1.420 35.597 -2.626 1.00 34.42 O ATOM 389 CB ARG A 25 4.299 35.971 -2.683 1.00 22.35 C ATOM 390 CG ARG A 25 5.119 36.870 -1.771 1.00 74.31 C ATOM 391 CD ARG A 25 6.105 37.715 -2.562 1.00 71.51 C ATOM 392 NE ARG A 25 6.225 39.066 -2.022 1.00 33.04 N ATOM 393 CZ ARG A 25 7.128 39.946 -2.437 1.00 43.44 C ATOM 394 NH1 ARG A 25 7.986 39.619 -3.394 1.00 4.22 N ATOM 395 NH2 ARG A 25 7.175 41.157 -1.897 1.00 14.25 N ATOM 0 H ARG A 25 4.948 33.540 -2.890 1.00 14.13 H new ATOM 0 HA ARG A 25 3.509 35.088 -0.890 1.00 22.43 H new ATOM 0 HB2 ARG A 25 4.953 35.548 -3.446 1.00 22.35 H new ATOM 0 HB3 ARG A 25 3.554 36.575 -3.201 1.00 22.35 H new ATOM 0 HG2 ARG A 25 4.453 37.521 -1.205 1.00 74.31 H new ATOM 0 HG3 ARG A 25 5.660 36.260 -1.047 1.00 74.31 H new ATOM 0 HD2 ARG A 25 7.083 37.233 -2.554 1.00 71.51 H new ATOM 0 HD3 ARG A 25 5.784 37.768 -3.602 1.00 71.51 H new ATOM 0 HE ARG A 25 5.579 39.349 -1.285 1.00 33.04 H new ATOM 0 HH11 ARG A 25 7.953 38.690 -3.813 1.00 4.22 H new ATOM 0 HH12 ARG A 25 8.679 40.297 -3.711 1.00 4.22 H new ATOM 0 HH21 ARG A 25 6.516 41.413 -1.161 1.00 14.25 H new ATOM 0 HH22 ARG A 25 7.870 41.832 -2.217 1.00 14.25 H new TER 409 ARG A 25