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= -0.143 K(o=-0.14,f=-2.1!) 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 4.106 -0.002 0.199 1.00 41.14 N ATOM 2 CA GLY A 1 2.672 -0.156 0.357 1.00 12.12 C ATOM 3 C GLY A 1 1.973 -0.463 -0.952 1.00 63.45 C ATOM 4 O GLY A 1 2.375 -1.371 -1.680 1.00 3.02 O ATOM 0 H1 GLY A 1 4.537 0.207 1.122 1.00 41.14 H new ATOM 0 H2 GLY A 1 4.510 -0.882 -0.180 1.00 41.14 H new ATOM 0 H3 GLY A 1 4.301 0.780 -0.458 1.00 41.14 H new ATOM 0 HA2 GLY A 1 2.472 -0.957 1.068 1.00 12.12 H new ATOM 0 HA3 GLY A 1 2.256 0.758 0.781 1.00 12.12 H new ATOM 8 N ALA A 2 0.923 0.294 -1.253 1.00 61.52 N ATOM 9 CA ALA A 2 0.167 0.097 -2.484 1.00 45.31 C ATOM 10 C ALA A 2 -0.957 1.120 -2.607 1.00 33.34 C ATOM 11 O ALA A 2 -1.281 1.571 -3.705 1.00 74.12 O ATOM 12 CB ALA A 2 -0.393 -1.316 -2.540 1.00 31.14 C ATOM 0 H ALA A 2 0.577 1.049 -0.661 1.00 61.52 H new ATOM 0 HA ALA A 2 0.846 0.239 -3.325 1.00 45.31 H new ATOM 0 HB1 ALA A 2 -0.955 -1.448 -3.465 1.00 31.14 H new ATOM 0 HB2 ALA A 2 0.427 -2.034 -2.508 1.00 31.14 H new ATOM 0 HB3 ALA A 2 -1.053 -1.480 -1.688 1.00 31.14 H new ATOM 18 N TRP A 3 -1.549 1.480 -1.473 1.00 63.05 N ATOM 19 CA TRP A 3 -2.638 2.449 -1.455 1.00 15.21 C ATOM 20 C TRP A 3 -2.103 3.872 -1.569 1.00 13.34 C ATOM 21 O TRP A 3 -2.764 4.753 -2.120 1.00 31.13 O ATOM 22 CB TRP A 3 -3.459 2.300 -0.173 1.00 2.55 C ATOM 23 CG TRP A 3 -2.663 2.547 1.073 1.00 13.45 C ATOM 24 CD1 TRP A 3 -2.071 1.607 1.867 1.00 3.23 C ATOM 25 CD2 TRP A 3 -2.376 3.817 1.669 1.00 45.21 C ATOM 26 NE1 TRP A 3 -1.432 2.216 2.920 1.00 1.24 N ATOM 27 CE2 TRP A 3 -1.603 3.572 2.821 1.00 32.41 C ATOM 28 CE3 TRP A 3 -2.693 5.138 1.340 1.00 71.30 C ATOM 29 CZ2 TRP A 3 -1.147 4.598 3.644 1.00 43.14 C ATOM 30 CZ3 TRP A 3 -2.240 6.155 2.158 1.00 44.35 C ATOM 31 CH2 TRP A 3 -1.473 5.881 3.298 1.00 43.32 C ATOM 0 H TRP A 3 -1.293 1.115 -0.555 1.00 63.05 H new ATOM 0 HA TRP A 3 -3.280 2.253 -2.314 1.00 15.21 H new ATOM 0 HB2 TRP A 3 -4.298 2.996 -0.204 1.00 2.55 H new ATOM 0 HB3 TRP A 3 -3.880 1.295 -0.134 1.00 2.55 H new ATOM 0 HD1 TRP A 3 -2.101 0.542 1.693 1.00 3.23 H new ATOM 0 HE1 TRP A 3 -0.914 1.736 3.656 1.00 1.24 H new ATOM 0 HE3 TRP A 3 -3.282 5.360 0.462 1.00 71.30 H new ATOM 0 HZ2 TRP A 3 -0.557 4.389 4.524 1.00 43.14 H new ATOM 0 HZ3 TRP A 3 -2.481 7.179 1.914 1.00 44.35 H new ATOM 0 HH2 TRP A 3 -1.132 6.699 3.916 1.00 43.32 H new ATOM 42 N LYS A 4 -0.902 4.092 -1.044 1.00 73.23 N ATOM 43 CA LYS A 4 -0.277 5.408 -1.088 1.00 42.21 C ATOM 44 C LYS A 4 0.143 5.764 -2.511 1.00 22.04 C ATOM 45 O LYS A 4 0.227 6.938 -2.868 1.00 14.34 O ATOM 46 CB LYS A 4 0.940 5.449 -0.161 1.00 32.54 C ATOM 47 CG LYS A 4 1.325 6.851 0.277 1.00 41.14 C ATOM 48 CD LYS A 4 2.549 7.352 -0.472 1.00 53.21 C ATOM 49 CE LYS A 4 3.810 6.628 -0.027 1.00 31.20 C ATOM 50 NZ LYS A 4 4.728 6.361 -1.168 1.00 44.03 N ATOM 0 H LYS A 4 -0.342 3.375 -0.583 1.00 73.23 H new ATOM 0 HA LYS A 4 -1.009 6.141 -0.750 1.00 42.21 H new ATOM 0 HB2 LYS A 4 0.733 4.845 0.723 1.00 32.54 H new ATOM 0 HB3 LYS A 4 1.788 4.990 -0.669 1.00 32.54 H new ATOM 0 HG2 LYS A 4 0.489 7.529 0.105 1.00 41.14 H new ATOM 0 HG3 LYS A 4 1.525 6.857 1.348 1.00 41.14 H new ATOM 0 HD2 LYS A 4 2.405 7.209 -1.543 1.00 53.21 H new ATOM 0 HD3 LYS A 4 2.665 8.423 -0.306 1.00 53.21 H new ATOM 0 HE2 LYS A 4 4.327 7.227 0.723 1.00 31.20 H new ATOM 0 HE3 LYS A 4 3.539 5.686 0.449 1.00 31.20 H new ATOM 0 HZ1 LYS A 4 5.575 5.866 -0.823 1.00 44.03 H new ATOM 0 HZ2 LYS A 4 4.244 5.768 -1.872 1.00 44.03 H new ATOM 0 HZ3 LYS A 4 5.007 7.262 -1.607 1.00 44.03 H new ATOM 64 N ASN A 5 0.405 4.742 -3.319 1.00 30.23 N ATOM 65 CA ASN A 5 0.815 4.947 -4.703 1.00 43.40 C ATOM 66 C ASN A 5 -0.159 5.871 -5.428 1.00 11.03 C ATOM 67 O ASN A 5 0.249 6.825 -6.091 1.00 22.14 O ATOM 68 CB ASN A 5 0.905 3.607 -5.435 1.00 32.32 C ATOM 69 CG ASN A 5 1.914 3.632 -6.567 1.00 15.21 C ATOM 70 OD1 ASN A 5 2.766 4.518 -6.634 1.00 20.23 O ATOM 71 ND2 ASN A 5 1.820 2.658 -7.464 1.00 63.32 N ATOM 0 H ASN A 5 0.341 3.763 -3.039 1.00 30.23 H new ATOM 0 HA ASN A 5 1.799 5.417 -4.698 1.00 43.40 H new ATOM 0 HB2 ASN A 5 1.179 2.826 -4.725 1.00 32.32 H new ATOM 0 HB3 ASN A 5 -0.076 3.347 -5.832 1.00 32.32 H new ATOM 0 HD21 ASN A 5 2.470 2.623 -8.249 1.00 63.32 H new ATOM 0 HD22 ASN A 5 1.097 1.944 -7.368 1.00 63.32 H new ATOM 78 N PHE A 6 -1.449 5.581 -5.296 1.00 53.32 N ATOM 79 CA PHE A 6 -2.483 6.385 -5.939 1.00 3.25 C ATOM 80 C PHE A 6 -2.370 7.849 -5.523 1.00 21.03 C ATOM 81 O PHE A 6 -2.332 8.744 -6.367 1.00 75.11 O ATOM 82 CB PHE A 6 -3.871 5.848 -5.584 1.00 23.12 C ATOM 83 CG PHE A 6 -4.925 6.196 -6.595 1.00 42.15 C ATOM 84 CD1 PHE A 6 -5.247 7.519 -6.852 1.00 74.23 C ATOM 85 CD2 PHE A 6 -5.594 5.200 -7.289 1.00 44.42 C ATOM 86 CE1 PHE A 6 -6.217 7.843 -7.783 1.00 23.30 C ATOM 87 CE2 PHE A 6 -6.563 5.518 -8.221 1.00 54.22 C ATOM 88 CZ PHE A 6 -6.876 6.841 -8.468 1.00 32.25 C ATOM 0 H PHE A 6 -1.804 4.796 -4.750 1.00 53.32 H new ATOM 0 HA PHE A 6 -2.341 6.320 -7.018 1.00 3.25 H new ATOM 0 HB2 PHE A 6 -3.818 4.764 -5.485 1.00 23.12 H new ATOM 0 HB3 PHE A 6 -4.167 6.243 -4.612 1.00 23.12 H new ATOM 0 HD1 PHE A 6 -4.735 8.306 -6.319 1.00 74.23 H new ATOM 0 HD2 PHE A 6 -5.355 4.164 -7.099 1.00 44.42 H new ATOM 0 HE1 PHE A 6 -6.459 8.878 -7.974 1.00 23.30 H new ATOM 0 HE2 PHE A 6 -7.076 4.733 -8.756 1.00 54.22 H new ATOM 0 HZ PHE A 6 -7.634 7.091 -9.195 1.00 32.25 H new ATOM 98 N TRP A 7 -2.317 8.084 -4.217 1.00 30.03 N ATOM 99 CA TRP A 7 -2.209 9.439 -3.688 1.00 13.01 C ATOM 100 C TRP A 7 -0.988 10.151 -4.260 1.00 15.12 C ATOM 101 O TRP A 7 -1.052 11.331 -4.606 1.00 71.43 O ATOM 102 CB TRP A 7 -2.128 9.408 -2.161 1.00 21.42 C ATOM 103 CG TRP A 7 -3.390 8.929 -1.508 1.00 44.24 C ATOM 104 CD1 TRP A 7 -3.515 7.891 -0.630 1.00 74.13 C ATOM 105 CD2 TRP A 7 -4.704 9.470 -1.684 1.00 65.14 C ATOM 106 NE1 TRP A 7 -4.829 7.754 -0.250 1.00 24.43 N ATOM 107 CE2 TRP A 7 -5.577 8.711 -0.882 1.00 34.33 C ATOM 108 CE3 TRP A 7 -5.227 10.523 -2.440 1.00 63.51 C ATOM 109 CZ2 TRP A 7 -6.943 8.972 -0.816 1.00 74.32 C ATOM 110 CZ3 TRP A 7 -6.583 10.780 -2.374 1.00 43.12 C ATOM 111 CH2 TRP A 7 -7.429 10.008 -1.567 1.00 5.24 C ATOM 0 H TRP A 7 -2.347 7.354 -3.505 1.00 30.03 H new ATOM 0 HA TRP A 7 -3.101 9.991 -3.986 1.00 13.01 H new ATOM 0 HB2 TRP A 7 -1.304 8.760 -1.861 1.00 21.42 H new ATOM 0 HB3 TRP A 7 -1.896 10.409 -1.796 1.00 21.42 H new ATOM 0 HD1 TRP A 7 -2.702 7.269 -0.285 1.00 74.13 H new ATOM 0 HE1 TRP A 7 -5.189 7.053 0.398 1.00 24.43 H new ATOM 0 HE3 TRP A 7 -4.583 11.125 -3.064 1.00 63.51 H new ATOM 0 HZ2 TRP A 7 -7.596 8.378 -0.194 1.00 74.32 H new ATOM 0 HZ3 TRP A 7 -6.998 11.590 -2.955 1.00 43.12 H new ATOM 0 HH2 TRP A 7 -8.485 10.235 -1.537 1.00 5.24 H new ATOM 122 N SER A 8 0.122 9.427 -4.356 1.00 43.43 N ATOM 123 CA SER A 8 1.359 9.992 -4.883 1.00 41.14 C ATOM 124 C SER A 8 1.123 10.643 -6.243 1.00 61.20 C ATOM 125 O SER A 8 1.660 11.711 -6.534 1.00 4.53 O ATOM 126 CB SER A 8 2.430 8.906 -5.004 1.00 73.11 C ATOM 127 OG SER A 8 3.722 9.475 -5.125 1.00 71.33 O ATOM 0 H SER A 8 0.191 8.449 -4.076 1.00 43.43 H new ATOM 0 HA SER A 8 1.705 10.757 -4.188 1.00 41.14 H new ATOM 0 HB2 SER A 8 2.395 8.258 -4.129 1.00 73.11 H new ATOM 0 HB3 SER A 8 2.222 8.281 -5.872 1.00 73.11 H new ATOM 0 HG SER A 8 4.389 8.760 -5.199 1.00 71.33 H new ATOM 133 N SER A 9 0.315 9.990 -7.072 1.00 65.44 N ATOM 134 CA SER A 9 0.010 10.501 -8.403 1.00 43.43 C ATOM 135 C SER A 9 -0.792 11.796 -8.317 1.00 2.33 C ATOM 136 O SER A 9 -0.412 12.816 -8.894 1.00 63.21 O ATOM 137 CB SER A 9 -0.768 9.459 -9.208 1.00 33.44 C ATOM 138 OG SER A 9 -0.003 8.280 -9.391 1.00 0.13 O ATOM 0 H SER A 9 -0.140 9.106 -6.845 1.00 65.44 H new ATOM 0 HA SER A 9 0.953 10.710 -8.909 1.00 43.43 H new ATOM 0 HB2 SER A 9 -1.697 9.217 -8.693 1.00 33.44 H new ATOM 0 HB3 SER A 9 -1.040 9.874 -10.179 1.00 33.44 H new ATOM 0 HG SER A 9 -0.523 7.629 -9.907 1.00 0.13 H new ATOM 144 N LEU A 10 -1.904 11.748 -7.592 1.00 2.45 N ATOM 145 CA LEU A 10 -2.761 12.917 -7.428 1.00 15.01 C ATOM 146 C LEU A 10 -1.967 14.105 -6.894 1.00 74.11 C ATOM 147 O LEU A 10 -2.191 15.246 -7.298 1.00 72.14 O ATOM 148 CB LEU A 10 -3.919 12.596 -6.481 1.00 72.11 C ATOM 149 CG LEU A 10 -4.694 11.312 -6.780 1.00 13.22 C ATOM 150 CD1 LEU A 10 -5.803 11.108 -5.759 1.00 25.15 C ATOM 151 CD2 LEU A 10 -5.266 11.350 -8.190 1.00 11.35 C ATOM 0 H LEU A 10 -2.233 10.912 -7.108 1.00 2.45 H new ATOM 0 HA LEU A 10 -3.162 13.182 -8.406 1.00 15.01 H new ATOM 0 HB2 LEU A 10 -3.525 12.531 -5.467 1.00 72.11 H new ATOM 0 HB3 LEU A 10 -4.619 13.432 -6.499 1.00 72.11 H new ATOM 0 HG LEU A 10 -4.005 10.470 -6.711 1.00 13.22 H new ATOM 0 HD11 LEU A 10 -6.344 10.190 -5.988 1.00 25.15 H new ATOM 0 HD12 LEU A 10 -5.370 11.035 -4.761 1.00 25.15 H new ATOM 0 HD13 LEU A 10 -6.491 11.953 -5.795 1.00 25.15 H new ATOM 0 HD21 LEU A 10 -5.814 10.428 -8.385 1.00 11.35 H new ATOM 0 HD22 LEU A 10 -5.941 12.201 -8.286 1.00 11.35 H new ATOM 0 HD23 LEU A 10 -4.453 11.448 -8.910 1.00 11.35 H new ATOM 163 N ARG A 11 -1.038 13.828 -5.985 1.00 42.34 N ATOM 164 CA ARG A 11 -0.210 14.874 -5.397 1.00 65.21 C ATOM 165 C ARG A 11 0.517 15.666 -6.480 1.00 71.02 C ATOM 166 O ARG A 11 0.410 16.891 -6.547 1.00 33.34 O ATOM 167 CB ARG A 11 0.806 14.265 -4.428 1.00 53.10 C ATOM 168 CG ARG A 11 0.933 15.029 -3.120 1.00 62.02 C ATOM 169 CD ARG A 11 1.661 14.210 -2.066 1.00 0.25 C ATOM 170 NE ARG A 11 1.185 14.507 -0.717 1.00 52.12 N ATOM 171 CZ ARG A 11 1.443 15.644 -0.080 1.00 65.32 C ATOM 172 NH1 ARG A 11 2.170 16.586 -0.666 1.00 72.51 N ATOM 173 NH2 ARG A 11 0.975 15.840 1.146 1.00 52.24 N ATOM 0 H ARG A 11 -0.840 12.889 -5.640 1.00 42.34 H new ATOM 0 HA ARG A 11 -0.863 15.554 -4.850 1.00 65.21 H new ATOM 0 HB2 ARG A 11 0.518 13.236 -4.212 1.00 53.10 H new ATOM 0 HB3 ARG A 11 1.781 14.228 -4.913 1.00 53.10 H new ATOM 0 HG2 ARG A 11 1.470 15.962 -3.293 1.00 62.02 H new ATOM 0 HG3 ARG A 11 -0.059 15.295 -2.755 1.00 62.02 H new ATOM 0 HD2 ARG A 11 1.524 13.149 -2.273 1.00 0.25 H new ATOM 0 HD3 ARG A 11 2.731 14.411 -2.126 1.00 0.25 H new ATOM 0 HE ARG A 11 0.624 13.803 -0.238 1.00 52.12 H new ATOM 0 HH11 ARG A 11 2.532 16.438 -1.608 1.00 72.51 H new ATOM 0 HH12 ARG A 11 2.367 17.458 -0.175 1.00 72.51 H new ATOM 0 HH21 ARG A 11 0.417 15.117 1.600 1.00 52.24 H new ATOM 0 HH22 ARG A 11 1.174 16.713 1.634 1.00 52.24 H new ATOM 187 N LYS A 12 1.257 14.959 -7.327 1.00 71.34 N ATOM 188 CA LYS A 12 2.001 15.594 -8.408 1.00 60.15 C ATOM 189 C LYS A 12 1.065 16.368 -9.332 1.00 23.33 C ATOM 190 O LYS A 12 1.441 17.396 -9.892 1.00 43.31 O ATOM 191 CB LYS A 12 2.772 14.543 -9.211 1.00 1.15 C ATOM 192 CG LYS A 12 4.226 14.404 -8.792 1.00 54.51 C ATOM 193 CD LYS A 12 4.350 14.033 -7.324 1.00 3.41 C ATOM 194 CE LYS A 12 4.727 15.238 -6.475 1.00 32.23 C ATOM 195 NZ LYS A 12 6.073 15.083 -5.858 1.00 65.43 N ATOM 0 H LYS A 12 1.358 13.945 -7.286 1.00 71.34 H new ATOM 0 HA LYS A 12 2.708 16.295 -7.965 1.00 60.15 H new ATOM 0 HB2 LYS A 12 2.277 13.578 -9.101 1.00 1.15 H new ATOM 0 HB3 LYS A 12 2.731 14.803 -10.269 1.00 1.15 H new ATOM 0 HG2 LYS A 12 4.710 13.642 -9.403 1.00 54.51 H new ATOM 0 HG3 LYS A 12 4.750 15.342 -8.977 1.00 54.51 H new ATOM 0 HD2 LYS A 12 3.405 13.619 -6.971 1.00 3.41 H new ATOM 0 HD3 LYS A 12 5.103 13.254 -7.207 1.00 3.41 H new ATOM 0 HE2 LYS A 12 4.712 16.136 -7.092 1.00 32.23 H new ATOM 0 HE3 LYS A 12 3.982 15.377 -5.691 1.00 32.23 H new ATOM 0 HZ1 LYS A 12 6.293 15.925 -5.288 1.00 65.43 H new ATOM 0 HZ2 LYS A 12 6.081 14.240 -5.249 1.00 65.43 H new ATOM 0 HZ3 LYS A 12 6.788 14.976 -6.606 1.00 65.43 H new ATOM 209 N GLY A 13 -0.157 15.866 -9.484 1.00 44.23 N ATOM 210 CA GLY A 13 -1.127 16.524 -10.339 1.00 51.24 C ATOM 211 C GLY A 13 -1.568 17.866 -9.790 1.00 13.21 C ATOM 212 O GLY A 13 -1.521 18.878 -10.490 1.00 71.21 O ATOM 0 H GLY A 13 -0.492 15.016 -9.030 1.00 44.23 H new ATOM 0 HA2 GLY A 13 -0.697 16.664 -11.331 1.00 51.24 H new ATOM 0 HA3 GLY A 13 -1.998 15.880 -10.458 1.00 51.24 H new ATOM 216 N PHE A 14 -2.000 17.876 -8.533 1.00 52.22 N ATOM 217 CA PHE A 14 -2.455 19.104 -7.891 1.00 25.13 C ATOM 218 C PHE A 14 -1.298 20.082 -7.707 1.00 42.13 C ATOM 219 O PHE A 14 -1.499 21.296 -7.657 1.00 62.21 O ATOM 220 CB PHE A 14 -3.091 18.790 -6.535 1.00 74.23 C ATOM 221 CG PHE A 14 -3.621 20.003 -5.826 1.00 44.40 C ATOM 222 CD1 PHE A 14 -4.896 20.476 -6.090 1.00 70.45 C ATOM 223 CD2 PHE A 14 -2.842 20.672 -4.895 1.00 52.41 C ATOM 224 CE1 PHE A 14 -5.386 21.592 -5.439 1.00 73.12 C ATOM 225 CE2 PHE A 14 -3.327 21.789 -4.240 1.00 72.25 C ATOM 226 CZ PHE A 14 -4.600 22.250 -4.514 1.00 32.23 C ATOM 0 H PHE A 14 -2.045 17.048 -7.939 1.00 52.22 H new ATOM 0 HA PHE A 14 -3.201 19.567 -8.537 1.00 25.13 H new ATOM 0 HB2 PHE A 14 -3.905 18.079 -6.680 1.00 74.23 H new ATOM 0 HB3 PHE A 14 -2.351 18.302 -5.900 1.00 74.23 H new ATOM 0 HD1 PHE A 14 -5.515 19.966 -6.814 1.00 70.45 H new ATOM 0 HD2 PHE A 14 -1.845 20.317 -4.679 1.00 52.41 H new ATOM 0 HE1 PHE A 14 -6.382 21.949 -5.653 1.00 73.12 H new ATOM 0 HE2 PHE A 14 -2.711 22.300 -3.515 1.00 72.25 H new ATOM 0 HZ PHE A 14 -4.980 23.124 -4.005 1.00 32.23 H new ATOM 236 N TYR A 15 -0.087 19.545 -7.607 1.00 71.14 N ATOM 237 CA TYR A 15 1.102 20.369 -7.426 1.00 61.25 C ATOM 238 C TYR A 15 1.233 21.391 -8.551 1.00 53.42 C ATOM 239 O TYR A 15 1.829 22.454 -8.373 1.00 71.34 O ATOM 240 CB TYR A 15 2.353 19.491 -7.373 1.00 23.43 C ATOM 241 CG TYR A 15 3.406 19.994 -6.411 1.00 51.42 C ATOM 242 CD1 TYR A 15 4.096 21.174 -6.661 1.00 61.02 C ATOM 243 CD2 TYR A 15 3.709 19.291 -5.252 1.00 24.10 C ATOM 244 CE1 TYR A 15 5.059 21.637 -5.786 1.00 10.42 C ATOM 245 CE2 TYR A 15 4.670 19.748 -4.370 1.00 72.41 C ATOM 246 CZ TYR A 15 5.342 20.921 -4.642 1.00 21.13 C ATOM 247 OH TYR A 15 6.300 21.380 -3.766 1.00 74.04 O ATOM 0 H TYR A 15 0.097 18.543 -7.648 1.00 71.14 H new ATOM 0 HA TYR A 15 1.001 20.905 -6.482 1.00 61.25 H new ATOM 0 HB2 TYR A 15 2.065 18.480 -7.087 1.00 23.43 H new ATOM 0 HB3 TYR A 15 2.785 19.429 -8.372 1.00 23.43 H new ATOM 0 HD1 TYR A 15 3.875 21.739 -7.555 1.00 61.02 H new ATOM 0 HD2 TYR A 15 3.185 18.372 -5.036 1.00 24.10 H new ATOM 0 HE1 TYR A 15 5.588 22.555 -5.997 1.00 10.42 H new ATOM 0 HE2 TYR A 15 4.893 19.190 -3.473 1.00 72.41 H new ATOM 0 HH TYR A 15 6.377 20.760 -3.011 1.00 74.04 H new ATOM 257 N ASP A 16 0.670 21.062 -9.709 1.00 2.52 N ATOM 258 CA ASP A 16 0.721 21.952 -10.864 1.00 22.34 C ATOM 259 C ASP A 16 -0.639 22.596 -11.113 1.00 44.43 C ATOM 260 O ASP A 16 -1.054 22.769 -12.258 1.00 75.53 O ATOM 261 CB ASP A 16 1.171 21.183 -12.107 1.00 30.42 C ATOM 262 CG ASP A 16 2.598 20.683 -11.994 1.00 11.12 C ATOM 263 OD1 ASP A 16 2.888 19.926 -11.044 1.00 24.11 O ATOM 264 OD2 ASP A 16 3.424 21.049 -12.856 1.00 31.42 O ATOM 0 H ASP A 16 0.173 20.186 -9.873 1.00 2.52 H new ATOM 0 HA ASP A 16 1.443 22.741 -10.653 1.00 22.34 H new ATOM 0 HB2 ASP A 16 0.504 20.336 -12.268 1.00 30.42 H new ATOM 0 HB3 ASP A 16 1.083 21.828 -12.981 1.00 30.42 H new ATOM 269 N GLY A 17 -1.328 22.950 -10.033 1.00 1.24 N ATOM 270 CA GLY A 17 -2.634 23.571 -10.156 1.00 61.30 C ATOM 271 C GLY A 17 -2.789 24.780 -9.256 1.00 5.42 C ATOM 272 O GLY A 17 -3.081 25.879 -9.727 1.00 63.22 O ATOM 0 H GLY A 17 -1.005 22.818 -9.075 1.00 1.24 H new ATOM 0 HA2 GLY A 17 -2.794 23.870 -11.192 1.00 61.30 H new ATOM 0 HA3 GLY A 17 -3.405 22.840 -9.913 1.00 61.30 H new ATOM 276 N GLU A 18 -2.594 24.578 -7.956 1.00 44.14 N ATOM 277 CA GLU A 18 -2.716 25.662 -6.989 1.00 21.25 C ATOM 278 C GLU A 18 -1.373 26.354 -6.774 1.00 40.24 C ATOM 279 O GLU A 18 -1.270 27.576 -6.876 1.00 3.35 O ATOM 280 CB GLU A 18 -3.245 25.128 -5.656 1.00 30.22 C ATOM 281 CG GLU A 18 -3.785 26.211 -4.737 1.00 50.03 C ATOM 282 CD GLU A 18 -5.285 26.392 -4.867 1.00 60.22 C ATOM 283 OE1 GLU A 18 -5.714 27.206 -5.711 1.00 12.22 O ATOM 284 OE2 GLU A 18 -6.030 25.718 -4.125 1.00 24.22 O ATOM 0 H GLU A 18 -2.351 23.675 -7.549 1.00 44.14 H new ATOM 0 HA GLU A 18 -3.421 26.391 -7.387 1.00 21.25 H new ATOM 0 HB2 GLU A 18 -4.035 24.403 -5.853 1.00 30.22 H new ATOM 0 HB3 GLU A 18 -2.444 24.595 -5.144 1.00 30.22 H new ATOM 0 HG2 GLU A 18 -3.541 25.961 -3.704 1.00 50.03 H new ATOM 0 HG3 GLU A 18 -3.288 27.155 -4.962 1.00 50.03 H new ATOM 291 N ALA A 19 -0.347 25.563 -6.477 1.00 40.43 N ATOM 292 CA ALA A 19 0.989 26.099 -6.250 1.00 65.01 C ATOM 293 C ALA A 19 1.520 26.798 -7.497 1.00 40.12 C ATOM 294 O ALA A 19 2.377 27.676 -7.411 1.00 44.21 O ATOM 295 CB ALA A 19 1.937 24.989 -5.822 1.00 23.53 C ATOM 0 H ALA A 19 -0.416 24.549 -6.388 1.00 40.43 H new ATOM 0 HA ALA A 19 0.926 26.837 -5.451 1.00 65.01 H new ATOM 0 HB1 ALA A 19 2.931 25.404 -5.656 1.00 23.53 H new ATOM 0 HB2 ALA A 19 1.574 24.536 -4.899 1.00 23.53 H new ATOM 0 HB3 ALA A 19 1.986 24.231 -6.604 1.00 23.53 H new ATOM 301 N GLY A 20 1.005 26.402 -8.657 1.00 75.30 N ATOM 302 CA GLY A 20 1.439 27.000 -9.905 1.00 44.54 C ATOM 303 C GLY A 20 1.355 28.514 -9.883 1.00 24.22 C ATOM 304 O GLY A 20 2.127 29.195 -10.558 1.00 4.13 O ATOM 0 H GLY A 20 0.294 25.677 -8.754 1.00 75.30 H new ATOM 0 HA2 GLY A 20 2.466 26.699 -10.110 1.00 44.54 H new ATOM 0 HA3 GLY A 20 0.826 26.617 -10.721 1.00 44.54 H new ATOM 308 N ARG A 21 0.415 29.041 -9.106 1.00 53.21 N ATOM 309 CA ARG A 21 0.231 30.484 -9.001 1.00 32.41 C ATOM 310 C ARG A 21 1.113 31.065 -7.900 1.00 13.22 C ATOM 311 O ARG A 21 1.492 32.235 -7.948 1.00 21.13 O ATOM 312 CB ARG A 21 -1.237 30.813 -8.721 1.00 44.02 C ATOM 313 CG ARG A 21 -1.516 32.303 -8.612 1.00 53.12 C ATOM 314 CD ARG A 21 -1.973 32.683 -7.213 1.00 13.25 C ATOM 315 NE ARG A 21 -3.149 31.924 -6.796 1.00 31.04 N ATOM 316 CZ ARG A 21 -3.570 31.853 -5.538 1.00 12.22 C ATOM 317 NH1 ARG A 21 -2.915 32.493 -4.579 1.00 31.11 N ATOM 318 NH2 ARG A 21 -4.649 31.142 -5.237 1.00 72.21 N ATOM 0 H ARG A 21 -0.231 28.491 -8.540 1.00 53.21 H new ATOM 0 HA ARG A 21 0.522 30.933 -9.951 1.00 32.41 H new ATOM 0 HB2 ARG A 21 -1.853 30.394 -9.517 1.00 44.02 H new ATOM 0 HB3 ARG A 21 -1.539 30.326 -7.794 1.00 44.02 H new ATOM 0 HG2 ARG A 21 -0.616 32.862 -8.866 1.00 53.12 H new ATOM 0 HG3 ARG A 21 -2.281 32.585 -9.335 1.00 53.12 H new ATOM 0 HD2 ARG A 21 -1.161 32.510 -6.507 1.00 13.25 H new ATOM 0 HD3 ARG A 21 -2.200 33.749 -7.183 1.00 13.25 H new ATOM 0 HE ARG A 21 -3.676 31.421 -7.510 1.00 31.04 H new ATOM 0 HH11 ARG A 21 -2.086 33.042 -4.806 1.00 31.11 H new ATOM 0 HH12 ARG A 21 -3.241 32.437 -3.614 1.00 31.11 H new ATOM 0 HH21 ARG A 21 -5.156 30.649 -5.972 1.00 72.21 H new ATOM 0 HH22 ARG A 21 -4.971 31.088 -4.271 1.00 72.21 H new ATOM 332 N ALA A 22 1.434 30.240 -6.909 1.00 3.22 N ATOM 333 CA ALA A 22 2.272 30.672 -5.797 1.00 21.01 C ATOM 334 C ALA A 22 2.846 29.476 -5.045 1.00 35.32 C ATOM 335 O ALA A 22 2.104 28.679 -4.469 1.00 13.31 O ATOM 336 CB ALA A 22 1.478 31.561 -4.851 1.00 73.25 C ATOM 0 H ALA A 22 1.127 29.269 -6.853 1.00 3.22 H new ATOM 0 HA ALA A 22 3.105 31.246 -6.204 1.00 21.01 H new ATOM 0 HB1 ALA A 22 2.117 31.876 -4.026 1.00 73.25 H new ATOM 0 HB2 ALA A 22 1.122 32.439 -5.390 1.00 73.25 H new ATOM 0 HB3 ALA A 22 0.626 31.006 -4.459 1.00 73.25 H new ATOM 342 N ILE A 23 4.169 29.355 -5.055 1.00 12.52 N ATOM 343 CA ILE A 23 4.841 28.256 -4.373 1.00 54.20 C ATOM 344 C ILE A 23 5.183 28.629 -2.935 1.00 20.35 C ATOM 345 O ILE A 23 4.614 28.083 -1.989 1.00 13.30 O ATOM 346 CB ILE A 23 6.131 27.844 -5.106 1.00 31.13 C ATOM 347 CG1 ILE A 23 5.854 27.640 -6.597 1.00 11.14 C ATOM 348 CG2 ILE A 23 6.708 26.578 -4.491 1.00 33.53 C ATOM 349 CD1 ILE A 23 6.108 28.875 -7.433 1.00 24.32 C ATOM 0 H ILE A 23 4.797 30.005 -5.528 1.00 12.52 H new ATOM 0 HA ILE A 23 4.149 27.414 -4.372 1.00 54.20 H new ATOM 0 HB ILE A 23 6.864 28.644 -4.998 1.00 31.13 H new ATOM 0 HG12 ILE A 23 6.478 26.826 -6.966 1.00 11.14 H new ATOM 0 HG13 ILE A 23 4.817 27.330 -6.727 1.00 11.14 H new ATOM 0 HG21 ILE A 23 7.619 26.299 -5.020 1.00 33.53 H new ATOM 0 HG22 ILE A 23 6.938 26.756 -3.440 1.00 33.53 H new ATOM 0 HG23 ILE A 23 5.981 25.770 -4.571 1.00 33.53 H new ATOM 0 HD11 ILE A 23 5.891 28.657 -8.479 1.00 24.32 H new ATOM 0 HD12 ILE A 23 5.465 29.685 -7.090 1.00 24.32 H new ATOM 0 HD13 ILE A 23 7.152 29.173 -7.333 1.00 24.32 H new ATOM 361 N ARG A 24 6.116 29.562 -2.777 1.00 15.41 N ATOM 362 CA ARG A 24 6.534 30.009 -1.453 1.00 74.15 C ATOM 363 C ARG A 24 6.311 31.510 -1.291 1.00 23.34 C ATOM 364 O ARG A 24 7.057 32.184 -0.581 1.00 3.33 O ATOM 365 CB ARG A 24 8.008 29.673 -1.221 1.00 33.35 C ATOM 366 CG ARG A 24 8.936 30.233 -2.286 1.00 11.24 C ATOM 367 CD ARG A 24 9.232 29.203 -3.365 1.00 13.42 C ATOM 368 NE ARG A 24 10.268 28.261 -2.953 1.00 4.04 N ATOM 369 CZ ARG A 24 10.967 27.518 -3.804 1.00 41.41 C ATOM 370 NH1 ARG A 24 10.741 27.609 -5.107 1.00 63.35 N ATOM 371 NH2 ARG A 24 11.894 26.684 -3.352 1.00 62.42 N ATOM 0 H ARG A 24 6.597 30.023 -3.549 1.00 15.41 H new ATOM 0 HA ARG A 24 5.928 29.487 -0.712 1.00 74.15 H new ATOM 0 HB2 ARG A 24 8.311 30.059 -0.248 1.00 33.35 H new ATOM 0 HB3 ARG A 24 8.123 28.590 -1.184 1.00 33.35 H new ATOM 0 HG2 ARG A 24 8.482 31.115 -2.738 1.00 11.24 H new ATOM 0 HG3 ARG A 24 9.869 30.556 -1.824 1.00 11.24 H new ATOM 0 HD2 ARG A 24 8.320 28.657 -3.604 1.00 13.42 H new ATOM 0 HD3 ARG A 24 9.547 29.712 -4.276 1.00 13.42 H new ATOM 0 HE ARG A 24 10.466 28.168 -1.957 1.00 4.04 H new ATOM 0 HH11 ARG A 24 10.029 28.250 -5.458 1.00 63.35 H new ATOM 0 HH12 ARG A 24 11.279 27.038 -5.759 1.00 63.35 H new ATOM 0 HH21 ARG A 24 12.071 26.613 -2.350 1.00 62.42 H new ATOM 0 HH22 ARG A 24 12.430 26.114 -4.006 1.00 62.42 H new ATOM 385 N ARG A 25 5.281 32.025 -1.953 1.00 40.42 N ATOM 386 CA ARG A 25 4.962 33.446 -1.883 1.00 53.13 C ATOM 387 C ARG A 25 6.157 34.294 -2.311 1.00 35.44 C ATOM 388 O ARG A 25 7.073 33.804 -2.971 1.00 73.21 O ATOM 389 CB ARG A 25 4.535 33.826 -0.464 1.00 62.40 C ATOM 390 CG ARG A 25 3.028 33.873 -0.273 1.00 60.31 C ATOM 391 CD ARG A 25 2.401 35.005 -1.071 1.00 15.12 C ATOM 392 NE ARG A 25 2.055 36.145 -0.225 1.00 64.41 N ATOM 393 CZ ARG A 25 0.977 36.185 0.549 1.00 54.31 C ATOM 394 NH1 ARG A 25 0.143 35.155 0.584 1.00 13.12 N ATOM 395 NH2 ARG A 25 0.730 37.258 1.290 1.00 24.12 N ATOM 0 H ARG A 25 4.653 31.480 -2.544 1.00 40.42 H new ATOM 0 HA ARG A 25 4.137 33.641 -2.568 1.00 53.13 H new ATOM 0 HB2 ARG A 25 4.959 33.109 0.238 1.00 62.40 H new ATOM 0 HB3 ARG A 25 4.955 34.801 -0.216 1.00 62.40 H new ATOM 0 HG2 ARG A 25 2.591 32.923 -0.582 1.00 60.31 H new ATOM 0 HG3 ARG A 25 2.798 34.001 0.785 1.00 60.31 H new ATOM 0 HD2 ARG A 25 3.094 35.327 -1.848 1.00 15.12 H new ATOM 0 HD3 ARG A 25 1.505 34.641 -1.574 1.00 15.12 H new ATOM 0 HE ARG A 25 2.676 36.954 -0.229 1.00 64.41 H new ATOM 0 HH11 ARG A 25 0.329 34.329 0.015 1.00 13.12 H new ATOM 0 HH12 ARG A 25 -0.684 35.189 1.180 1.00 13.12 H new ATOM 0 HH21 ARG A 25 1.369 38.053 1.265 1.00 24.12 H new ATOM 0 HH22 ARG A 25 -0.098 37.288 1.884 1.00 24.12 H new TER 409 ARG A 25