USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 4 LYS NZ :NH3+ -109:sc= -0.414 (180deg=-2.69!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 25:sc= 0.154 USER MOD Single : A 14 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.917) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 18 CYS SG : rot 91:sc= 0.0373 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.65 K(o=-1.6,f=-5.5!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.253 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -158:sc= -0.071 (180deg=-0.502) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.681 0.685 -10.053 1.00 33.14 N ATOM 37 CA LYS A 4 1.276 1.895 -10.759 1.00 53.23 C ATOM 38 C LYS A 4 0.267 1.573 -11.856 1.00 25.51 C ATOM 39 O LYS A 4 0.112 0.418 -12.251 1.00 45.22 O ATOM 40 CB LYS A 4 2.498 2.591 -11.363 1.00 43.13 C ATOM 41 CG LYS A 4 3.573 2.928 -10.344 1.00 3.24 C ATOM 42 CD LYS A 4 3.449 4.362 -9.858 1.00 63.21 C ATOM 43 CE LYS A 4 2.588 4.456 -8.607 1.00 34.12 C ATOM 44 NZ LYS A 4 1.172 4.782 -8.933 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.803 2.564 -10.040 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.927 1.949 -12.133 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.176 3.508 -11.856 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.498 2.247 -9.496 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.557 2.777 -10.788 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.441 4.763 -9.649 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.016 4.978 -10.646 1.00 63.21 H new ATOM 0 HE2 LYS A 4 2.628 3.510 -8.066 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.993 5.220 -7.943 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 0.962 5.756 -8.633 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 1.023 4.696 -9.959 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 0.540 4.123 -8.435 1.00 21.42 H new ATOM 58 N GLY A 5 -0.416 2.603 -12.345 1.00 3.21 N ATOM 59 CA GLY A 5 -1.401 2.409 -13.393 1.00 61.54 C ATOM 60 C GLY A 5 -0.975 3.025 -14.711 1.00 65.43 C ATOM 61 O GLY A 5 0.137 3.539 -14.834 1.00 52.03 O ATOM 0 H GLY A 5 -0.305 3.568 -12.034 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.572 1.342 -13.533 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.350 2.846 -13.081 1.00 61.54 H new ATOM 65 N PHE A 6 -1.861 2.974 -15.701 1.00 62.22 N ATOM 66 CA PHE A 6 -1.569 3.529 -17.017 1.00 61.31 C ATOM 67 C PHE A 6 -1.601 5.054 -16.984 1.00 73.20 C ATOM 68 O PHE A 6 -2.537 5.655 -16.457 1.00 75.54 O ATOM 69 CB PHE A 6 -2.575 3.010 -18.047 1.00 31.24 C ATOM 70 CG PHE A 6 -2.390 3.601 -19.416 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.504 3.034 -20.316 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.104 4.724 -19.802 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.331 3.574 -21.576 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.938 5.268 -21.061 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.049 4.694 -21.949 1.00 32.40 C ATOM 0 H PHE A 6 -2.787 2.554 -15.616 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.567 3.210 -17.304 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.488 1.925 -18.113 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.585 3.228 -17.699 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.941 2.158 -20.030 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.798 5.179 -19.111 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.636 3.122 -22.268 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.503 6.142 -21.351 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.916 5.120 -22.933 1.00 32.40 H new ATOM 85 N GLY A 7 -0.569 5.674 -17.548 1.00 64.33 N ATOM 86 CA GLY A 7 -0.497 7.124 -17.571 1.00 23.01 C ATOM 87 C GLY A 7 0.211 7.688 -16.355 1.00 63.15 C ATOM 88 O GLY A 7 0.180 8.896 -16.114 1.00 11.01 O ATOM 0 H GLY A 7 0.218 5.199 -17.989 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.025 7.445 -18.473 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.506 7.534 -17.623 1.00 23.01 H new ATOM 92 N LYS A 8 0.848 6.814 -15.584 1.00 63.32 N ATOM 93 CA LYS A 8 1.566 7.231 -14.386 1.00 62.34 C ATOM 94 C LYS A 8 3.067 7.304 -14.649 1.00 2.34 C ATOM 95 O LYS A 8 3.584 6.629 -15.539 1.00 55.00 O ATOM 96 CB LYS A 8 1.286 6.262 -13.235 1.00 70.13 C ATOM 97 CG LYS A 8 -0.104 6.409 -12.641 1.00 33.03 C ATOM 98 CD LYS A 8 -0.139 7.482 -11.564 1.00 71.23 C ATOM 99 CE LYS A 8 -0.424 8.855 -12.155 1.00 4.43 C ATOM 100 NZ LYS A 8 -1.096 9.751 -11.173 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.882 5.811 -15.768 1.00 63.32 H new ATOM 0 HA LYS A 8 1.214 8.225 -14.110 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.413 5.240 -13.592 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.026 6.420 -12.450 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.813 6.660 -13.430 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.423 5.456 -12.218 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.904 7.235 -10.828 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.815 7.502 -11.038 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.510 9.311 -12.483 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.053 8.747 -13.038 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.274 10.677 -11.613 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.000 9.328 -10.879 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.485 9.875 -10.341 1.00 40.52 H new ATOM 114 N SER A 9 3.761 8.127 -13.869 1.00 71.51 N ATOM 115 CA SER A 9 5.202 8.289 -14.019 1.00 10.03 C ATOM 116 C SER A 9 5.956 7.286 -13.151 1.00 73.23 C ATOM 117 O SER A 9 5.708 7.179 -11.949 1.00 53.44 O ATOM 118 CB SER A 9 5.616 9.715 -13.649 1.00 64.14 C ATOM 119 OG SER A 9 5.194 10.045 -12.337 1.00 12.22 O ATOM 0 H SER A 9 3.348 8.692 -13.127 1.00 71.51 H new ATOM 0 HA SER A 9 5.457 8.102 -15.062 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.699 9.813 -13.721 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.184 10.419 -14.361 1.00 64.14 H new ATOM 0 HG SER A 9 5.092 9.225 -11.810 1.00 12.22 H new ATOM 125 N CYS A 10 6.876 6.554 -13.768 1.00 12.14 N ATOM 126 CA CYS A 10 7.666 5.558 -13.054 1.00 42.33 C ATOM 127 C CYS A 10 9.099 5.523 -13.578 1.00 22.01 C ATOM 128 O CYS A 10 9.413 6.135 -14.599 1.00 13.30 O ATOM 129 CB CYS A 10 7.028 4.175 -13.190 1.00 33.13 C ATOM 130 SG CYS A 10 7.175 3.450 -14.855 1.00 13.45 S ATOM 0 H CYS A 10 7.093 6.631 -14.762 1.00 12.14 H new ATOM 0 HA CYS A 10 7.689 5.837 -12.001 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.491 3.501 -12.469 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.972 4.246 -12.928 1.00 33.13 H new ATOM 135 N VAL A 11 9.965 4.802 -12.872 1.00 51.10 N ATOM 136 CA VAL A 11 11.364 4.686 -13.266 1.00 2.34 C ATOM 137 C VAL A 11 11.625 3.364 -13.980 1.00 74.32 C ATOM 138 O VAL A 11 11.205 2.296 -13.535 1.00 54.34 O ATOM 139 CB VAL A 11 12.300 4.792 -12.049 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.754 4.689 -12.483 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.051 6.092 -11.298 1.00 11.40 C ATOM 0 H VAL A 11 9.722 4.290 -12.024 1.00 51.10 H new ATOM 0 HA VAL A 11 11.571 5.511 -13.947 1.00 2.34 H new ATOM 0 HB VAL A 11 12.087 3.962 -11.375 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.401 4.766 -11.609 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.920 3.730 -12.974 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.985 5.497 -13.177 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.721 6.151 -10.440 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.236 6.937 -11.962 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.017 6.121 -10.953 1.00 11.40 H new ATOM 151 N PRO A 12 12.335 3.436 -15.115 1.00 12.45 N ATOM 152 CA PRO A 12 12.671 2.253 -15.915 1.00 74.11 C ATOM 153 C PRO A 12 13.685 1.352 -15.221 1.00 14.25 C ATOM 154 O PRO A 12 14.723 1.816 -14.752 1.00 33.30 O ATOM 155 CB PRO A 12 13.269 2.848 -17.192 1.00 41.03 C ATOM 156 CG PRO A 12 13.794 4.180 -16.782 1.00 13.22 C ATOM 157 CD PRO A 12 12.867 4.675 -15.705 1.00 33.30 C ATOM 0 HA PRO A 12 11.802 1.619 -16.090 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.063 2.215 -17.589 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.516 2.943 -17.974 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.816 4.100 -16.411 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.814 4.869 -17.627 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.395 5.277 -14.966 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.072 5.298 -16.115 1.00 33.30 H new ATOM 165 N GLY A 13 13.378 0.060 -15.159 1.00 24.02 N ATOM 166 CA GLY A 13 14.275 -0.886 -14.520 1.00 15.11 C ATOM 167 C GLY A 13 13.726 -1.408 -13.207 1.00 54.33 C ATOM 168 O GLY A 13 14.154 -2.455 -12.719 1.00 21.42 O ATOM 0 H GLY A 13 12.524 -0.349 -15.540 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.455 -1.724 -15.194 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.238 -0.407 -14.343 1.00 15.11 H new ATOM 172 N LYS A 14 12.778 -0.678 -12.631 1.00 21.14 N ATOM 173 CA LYS A 14 12.169 -1.072 -11.366 1.00 72.23 C ATOM 174 C LYS A 14 10.901 -1.886 -11.603 1.00 25.33 C ATOM 175 O LYS A 14 10.514 -2.131 -12.744 1.00 41.32 O ATOM 176 CB LYS A 14 11.845 0.165 -10.526 1.00 51.30 C ATOM 177 CG LYS A 14 13.050 0.742 -9.804 1.00 11.21 C ATOM 178 CD LYS A 14 12.714 2.060 -9.125 1.00 71.14 C ATOM 179 CE LYS A 14 13.951 2.930 -8.956 1.00 53.22 C ATOM 180 NZ LYS A 14 13.598 4.325 -8.569 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.414 0.191 -13.021 1.00 21.14 H new ATOM 0 HA LYS A 14 12.883 -1.694 -10.825 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.418 0.931 -11.173 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.082 -0.094 -9.792 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.406 0.029 -9.060 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.863 0.894 -10.514 1.00 11.21 H new ATOM 0 HD2 LYS A 14 11.969 2.595 -9.714 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.269 1.865 -8.149 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.600 2.495 -8.196 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.516 2.943 -9.888 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.307 4.982 -8.953 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 12.661 4.565 -8.951 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.579 4.403 -7.532 1.00 42.43 H new ATOM 194 N ASN A 15 10.258 -2.300 -10.516 1.00 2.13 N ATOM 195 CA ASN A 15 9.033 -3.085 -10.605 1.00 41.14 C ATOM 196 C ASN A 15 7.881 -2.381 -9.893 1.00 31.31 C ATOM 197 O ASN A 15 7.435 -2.818 -8.834 1.00 24.33 O ATOM 198 CB ASN A 15 9.247 -4.475 -10.001 1.00 22.22 C ATOM 199 CG ASN A 15 10.202 -5.322 -10.820 1.00 23.11 C ATOM 200 OD1 ASN A 15 11.404 -5.058 -10.861 1.00 74.41 O ATOM 201 ND2 ASN A 15 9.668 -6.345 -11.478 1.00 43.51 N ATOM 0 H ASN A 15 10.565 -2.105 -9.563 1.00 2.13 H new ATOM 0 HA ASN A 15 8.775 -3.190 -11.659 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.635 -4.372 -8.988 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.287 -4.986 -9.924 1.00 22.22 H new ATOM 0 HD21 ASN A 15 10.260 -6.950 -12.047 1.00 43.51 H new ATOM 0 HD22 ASN A 15 8.666 -6.525 -11.414 1.00 43.51 H new ATOM 208 N GLU A 16 7.407 -1.289 -10.484 1.00 31.14 N ATOM 209 CA GLU A 16 6.309 -0.524 -9.906 1.00 33.22 C ATOM 210 C GLU A 16 5.029 -0.713 -10.716 1.00 2.53 C ATOM 211 O GLU A 16 3.946 -0.882 -10.157 1.00 24.31 O ATOM 212 CB GLU A 16 6.670 0.961 -9.841 1.00 54.43 C ATOM 213 CG GLU A 16 8.030 1.230 -9.220 1.00 35.22 C ATOM 214 CD GLU A 16 8.148 2.632 -8.657 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.396 3.519 -9.115 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.990 2.845 -7.760 1.00 61.02 O ATOM 0 H GLU A 16 7.766 -0.914 -11.362 1.00 31.14 H new ATOM 0 HA GLU A 16 6.137 -0.892 -8.895 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.652 1.375 -10.849 1.00 54.43 H new ATOM 0 HB3 GLU A 16 5.907 1.487 -9.267 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.211 0.507 -8.425 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.805 1.078 -9.972 1.00 35.22 H new ATOM 223 N CYS A 17 5.162 -0.682 -12.038 1.00 22.13 N ATOM 224 CA CYS A 17 4.019 -0.847 -12.928 1.00 65.30 C ATOM 225 C CYS A 17 3.233 -2.106 -12.573 1.00 52.41 C ATOM 226 O CYS A 17 3.796 -3.083 -12.078 1.00 25.35 O ATOM 227 CB CYS A 17 4.484 -0.915 -14.383 1.00 73.32 C ATOM 228 SG CYS A 17 4.847 0.708 -15.125 1.00 31.12 S ATOM 0 H CYS A 17 6.052 -0.544 -12.517 1.00 22.13 H new ATOM 0 HA CYS A 17 3.365 0.016 -12.804 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.378 -1.536 -14.439 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.715 -1.410 -14.976 1.00 73.32 H new ATOM 233 N CYS A 18 1.930 -2.075 -12.831 1.00 1.10 N ATOM 234 CA CYS A 18 1.065 -3.212 -12.540 1.00 24.32 C ATOM 235 C CYS A 18 1.297 -4.342 -13.539 1.00 74.24 C ATOM 236 O CYS A 18 2.069 -4.197 -14.487 1.00 50.02 O ATOM 237 CB CYS A 18 -0.403 -2.784 -12.569 1.00 4.33 C ATOM 238 SG CYS A 18 -1.068 -2.295 -10.946 1.00 62.41 S ATOM 0 H CYS A 18 1.450 -1.274 -13.241 1.00 1.10 H new ATOM 0 HA CYS A 18 1.310 -3.577 -11.542 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.513 -1.949 -13.261 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.002 -3.605 -12.962 1.00 4.33 H new ATOM 0 HG CYS A 18 -0.904 -1.017 -10.777 1.00 62.41 H new ATOM 243 N SER A 19 0.624 -5.466 -13.320 1.00 52.22 N ATOM 244 CA SER A 19 0.758 -6.622 -14.198 1.00 35.43 C ATOM 245 C SER A 19 0.135 -6.342 -15.563 1.00 3.11 C ATOM 246 O SER A 19 -0.985 -5.843 -15.656 1.00 4.44 O ATOM 247 CB SER A 19 0.100 -7.850 -13.566 1.00 63.32 C ATOM 248 OG SER A 19 -0.435 -8.709 -14.558 1.00 13.21 O ATOM 0 H SER A 19 -0.021 -5.601 -12.541 1.00 52.22 H new ATOM 0 HA SER A 19 1.821 -6.820 -14.336 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.833 -8.392 -12.968 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.693 -7.533 -12.888 1.00 63.32 H new ATOM 0 HG SER A 19 -0.849 -9.487 -14.129 1.00 13.21 H new ATOM 254 N GLY A 20 0.871 -6.670 -16.622 1.00 63.03 N ATOM 255 CA GLY A 20 0.375 -6.447 -17.967 1.00 1.04 C ATOM 256 C GLY A 20 0.949 -5.194 -18.596 1.00 23.32 C ATOM 257 O GLY A 20 0.940 -5.044 -19.818 1.00 54.53 O ATOM 0 H GLY A 20 1.801 -7.086 -16.571 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.621 -7.308 -18.589 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.712 -6.372 -17.942 1.00 1.04 H new ATOM 261 N TYR A 21 1.447 -4.290 -17.760 1.00 2.43 N ATOM 262 CA TYR A 21 2.023 -3.040 -18.242 1.00 63.12 C ATOM 263 C TYR A 21 3.540 -3.149 -18.361 1.00 34.51 C ATOM 264 O TYR A 21 4.136 -4.145 -17.950 1.00 50.42 O ATOM 265 CB TYR A 21 1.657 -1.889 -17.303 1.00 24.11 C ATOM 266 CG TYR A 21 0.169 -1.635 -17.210 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.547 -1.172 -18.307 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.520 -1.857 -16.024 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.906 -0.939 -18.226 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.880 -1.627 -15.933 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.568 -1.167 -17.037 1.00 31.10 C ATOM 272 OH TYR A 21 -3.921 -0.936 -16.951 1.00 64.51 O ATOM 0 H TYR A 21 1.464 -4.399 -16.746 1.00 2.43 H new ATOM 0 HA TYR A 21 1.612 -2.839 -19.231 1.00 63.12 H new ATOM 0 HB2 TYR A 21 2.043 -2.106 -16.307 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.152 -0.980 -17.645 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.032 -0.991 -19.239 1.00 13.52 H new ATOM 0 HD2 TYR A 21 0.016 -2.216 -15.158 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.448 -0.580 -19.089 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.401 -1.806 -15.004 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.232 -1.147 -16.046 1.00 64.51 H new ATOM 282 N ALA A 22 4.159 -2.119 -18.926 1.00 74.33 N ATOM 283 CA ALA A 22 5.607 -2.096 -19.098 1.00 10.41 C ATOM 284 C ALA A 22 6.160 -0.687 -18.916 1.00 43.31 C ATOM 285 O ALA A 22 5.750 0.246 -19.608 1.00 4.42 O ATOM 286 CB ALA A 22 5.985 -2.641 -20.467 1.00 64.02 C ATOM 0 H ALA A 22 3.680 -1.288 -19.273 1.00 74.33 H new ATOM 0 HA ALA A 22 6.049 -2.733 -18.331 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.069 -2.618 -20.581 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.632 -3.668 -20.560 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.525 -2.028 -21.242 1.00 64.02 H new ATOM 292 N CYS A 23 7.092 -0.538 -17.981 1.00 60.50 N ATOM 293 CA CYS A 23 7.701 0.757 -17.706 1.00 72.21 C ATOM 294 C CYS A 23 8.528 1.233 -18.897 1.00 53.41 C ATOM 295 O CYS A 23 9.708 0.906 -19.017 1.00 72.41 O ATOM 296 CB CYS A 23 8.583 0.677 -16.459 1.00 23.42 C ATOM 297 SG CYS A 23 8.713 2.243 -15.537 1.00 21.13 S ATOM 0 H CYS A 23 7.442 -1.300 -17.400 1.00 60.50 H new ATOM 0 HA CYS A 23 6.901 1.476 -17.530 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.186 -0.091 -15.795 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.583 0.358 -16.754 1.00 23.42 H new ATOM 302 N ASN A 24 7.900 2.008 -19.776 1.00 74.20 N ATOM 303 CA ASN A 24 8.577 2.528 -20.958 1.00 11.20 C ATOM 304 C ASN A 24 9.609 3.584 -20.573 1.00 54.44 C ATOM 305 O ASN A 24 9.257 4.711 -20.224 1.00 54.43 O ATOM 306 CB ASN A 24 7.559 3.124 -21.933 1.00 4.14 C ATOM 307 CG ASN A 24 7.992 2.979 -23.379 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.904 2.215 -23.693 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.337 3.717 -24.269 1.00 52.45 N ATOM 0 H ASN A 24 6.923 2.289 -19.692 1.00 74.20 H new ATOM 0 HA ASN A 24 9.094 1.701 -21.444 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.596 2.633 -21.794 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.415 4.180 -21.704 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.584 3.663 -25.257 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.587 4.337 -23.964 1.00 52.45 H new ATOM 316 N SER A 25 10.883 3.210 -20.640 1.00 22.34 N ATOM 317 CA SER A 25 11.966 4.124 -20.296 1.00 71.40 C ATOM 318 C SER A 25 11.963 5.342 -21.214 1.00 32.32 C ATOM 319 O SER A 25 12.534 6.382 -20.886 1.00 53.43 O ATOM 320 CB SER A 25 13.315 3.407 -20.386 1.00 53.44 C ATOM 321 OG SER A 25 14.358 4.215 -19.871 1.00 75.14 O ATOM 0 H SER A 25 11.190 2.281 -20.929 1.00 22.34 H new ATOM 0 HA SER A 25 11.810 4.463 -19.272 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.270 2.470 -19.832 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.527 3.153 -21.425 1.00 53.44 H new ATOM 0 HG SER A 25 15.209 3.733 -19.939 1.00 75.14 H new ATOM 327 N ARG A 26 11.315 5.204 -22.366 1.00 42.44 N ATOM 328 CA ARG A 26 11.237 6.292 -23.334 1.00 31.44 C ATOM 329 C ARG A 26 10.745 7.575 -22.671 1.00 13.21 C ATOM 330 O ARG A 26 11.431 8.597 -22.690 1.00 72.04 O ATOM 331 CB ARG A 26 10.306 5.911 -24.487 1.00 33.04 C ATOM 332 CG ARG A 26 11.008 5.186 -25.623 1.00 25.03 C ATOM 333 CD ARG A 26 11.137 3.698 -25.338 1.00 65.03 C ATOM 334 NE ARG A 26 12.091 3.050 -26.234 1.00 61.15 N ATOM 335 CZ ARG A 26 11.830 2.766 -27.505 1.00 53.50 C ATOM 336 NH1 ARG A 26 10.651 3.071 -28.028 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 12.750 2.175 -28.257 1.00 53.32 N ATOM 0 H ARG A 26 10.836 4.350 -22.652 1.00 42.44 H new ATOM 0 HA ARG A 26 12.238 6.468 -23.727 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.506 5.278 -24.103 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.838 6.814 -24.878 1.00 33.04 H new ATOM 0 HG2 ARG A 26 10.452 5.333 -26.549 1.00 25.03 H new ATOM 0 HG3 ARG A 26 11.998 5.616 -25.774 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.454 3.553 -24.305 1.00 65.03 H new ATOM 0 HD3 ARG A 26 10.161 3.223 -25.442 1.00 65.03 H new ATOM 0 HE ARG A 26 13.008 2.802 -25.863 1.00 61.15 H new ATOM 0 HH11 ARG A 26 9.941 3.525 -27.454 1.00 22.15 H new ATOM 0 HH12 ARG A 26 10.454 2.851 -29.004 1.00 22.15 H new ATOM 0 HH21 ARG A 26 13.659 1.938 -27.859 1.00 53.32 H new ATOM 0 HH22 ARG A 26 12.548 1.957 -29.233 1.00 53.32 H new ATOM 351 N ASP A 27 9.554 7.514 -22.088 1.00 25.21 N ATOM 352 CA ASP A 27 8.970 8.671 -21.419 1.00 72.01 C ATOM 353 C ASP A 27 8.878 8.438 -19.913 1.00 23.25 C ATOM 354 O ASP A 27 8.203 9.182 -19.200 1.00 32.34 O ATOM 355 CB ASP A 27 7.582 8.969 -21.987 1.00 50.12 C ATOM 356 CG ASP A 27 7.280 10.455 -22.026 1.00 42.31 C ATOM 357 OD1 ASP A 27 8.064 11.236 -21.449 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.259 10.836 -22.636 1.00 22.53 O ATOM 0 H ASP A 27 8.973 6.676 -22.065 1.00 25.21 H new ATOM 0 HA ASP A 27 9.618 9.529 -21.598 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.509 8.560 -22.995 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.829 8.464 -21.382 1.00 50.12 H new ATOM 363 N LYS A 28 9.558 7.403 -19.437 1.00 42.14 N ATOM 364 CA LYS A 28 9.554 7.071 -18.017 1.00 52.15 C ATOM 365 C LYS A 28 8.128 6.980 -17.484 1.00 40.13 C ATOM 366 O LYS A 28 7.758 7.692 -16.549 1.00 34.23 O ATOM 367 CB LYS A 28 10.340 8.119 -17.225 1.00 72.24 C ATOM 368 CG LYS A 28 11.846 7.938 -17.304 1.00 75.25 C ATOM 369 CD LYS A 28 12.573 9.271 -17.238 1.00 51.14 C ATOM 370 CE LYS A 28 14.053 9.085 -16.941 1.00 0.20 C ATOM 371 NZ LYS A 28 14.809 10.360 -17.073 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.120 6.778 -20.014 1.00 42.14 H new ATOM 0 HA LYS A 28 10.032 6.099 -17.895 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.082 9.111 -17.596 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.032 8.079 -16.180 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.180 7.300 -16.486 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.104 7.428 -18.232 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.454 9.799 -18.184 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.122 9.895 -16.467 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.174 8.694 -15.931 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.470 8.343 -17.622 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.813 10.191 -16.863 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.714 10.721 -18.044 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.428 11.060 -16.405 1.00 44.45 H new ATOM 385 N TRP A 29 7.334 6.100 -18.082 1.00 40.04 N ATOM 386 CA TRP A 29 5.948 5.915 -17.666 1.00 31.55 C ATOM 387 C TRP A 29 5.503 4.472 -17.876 1.00 40.33 C ATOM 388 O TRP A 29 6.315 3.603 -18.193 1.00 14.02 O ATOM 389 CB TRP A 29 5.030 6.863 -18.440 1.00 25.22 C ATOM 390 CG TRP A 29 4.835 6.463 -19.871 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.804 6.087 -20.756 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.594 6.402 -20.582 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.241 5.796 -21.975 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.886 5.980 -21.894 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.264 6.659 -20.238 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.896 5.812 -22.859 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.284 6.492 -21.197 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.604 6.071 -22.494 1.00 52.44 C ATOM 0 H TRP A 29 7.625 5.503 -18.856 1.00 40.04 H new ATOM 0 HA TRP A 29 5.881 6.144 -16.602 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.059 6.902 -17.945 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.446 7.870 -18.405 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.859 6.027 -20.531 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.749 5.492 -22.805 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.007 6.982 -19.240 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.140 5.489 -23.860 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.253 6.689 -20.942 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.814 5.948 -23.220 1.00 52.44 H new ATOM 409 N CYS A 30 4.210 4.224 -17.699 1.00 72.23 N ATOM 410 CA CYS A 30 3.658 2.886 -17.869 1.00 23.41 C ATOM 411 C CYS A 30 2.831 2.798 -19.149 1.00 52.25 C ATOM 412 O CYS A 30 2.251 3.787 -19.596 1.00 22.34 O ATOM 413 CB CYS A 30 2.793 2.511 -16.665 1.00 43.01 C ATOM 414 SG CYS A 30 3.713 2.394 -15.096 1.00 23.52 S ATOM 0 H CYS A 30 3.525 4.933 -17.438 1.00 72.23 H new ATOM 0 HA CYS A 30 4.489 2.184 -17.944 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.001 3.252 -16.555 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.309 1.554 -16.862 1.00 43.01 H new ATOM 419 N LYS A 31 2.781 1.605 -19.734 1.00 1.32 N ATOM 420 CA LYS A 31 2.026 1.386 -20.961 1.00 43.32 C ATOM 421 C LYS A 31 1.601 -0.075 -21.085 1.00 52.55 C ATOM 422 O LYS A 31 2.150 -0.950 -20.415 1.00 42.30 O ATOM 423 CB LYS A 31 2.861 1.790 -22.178 1.00 45.32 C ATOM 424 CG LYS A 31 4.268 1.218 -22.168 1.00 1.54 C ATOM 425 CD LYS A 31 4.938 1.360 -23.524 1.00 50.43 C ATOM 426 CE LYS A 31 4.516 0.250 -24.474 1.00 11.43 C ATOM 427 NZ LYS A 31 4.987 -1.084 -24.012 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.255 0.775 -19.377 1.00 1.32 H new ATOM 0 HA LYS A 31 1.130 2.005 -20.922 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.351 1.461 -23.083 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.920 2.877 -22.222 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.864 1.729 -21.412 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.232 0.165 -21.888 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.683 2.327 -23.957 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.021 1.342 -23.400 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.430 0.241 -24.562 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.915 0.452 -25.468 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.021 -1.739 -24.819 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.937 -0.993 -23.600 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.332 -1.454 -23.294 1.00 64.43 H new ATOM 441 N VAL A 32 0.622 -0.330 -21.946 1.00 33.44 N ATOM 442 CA VAL A 32 0.126 -1.685 -22.159 1.00 33.42 C ATOM 443 C VAL A 32 1.122 -2.515 -22.961 1.00 4.24 C ATOM 444 O VAL A 32 1.473 -2.164 -24.089 1.00 3.11 O ATOM 445 CB VAL A 32 -1.228 -1.678 -22.893 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.812 -3.082 -22.951 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.194 -0.717 -22.218 1.00 2.35 C ATOM 0 H VAL A 32 0.156 0.383 -22.507 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.005 -2.133 -21.174 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.066 -1.336 -23.915 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.768 -3.057 -23.473 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.125 -3.740 -23.483 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.961 -3.456 -21.938 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.146 -0.725 -22.749 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.353 -1.027 -21.185 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.777 0.290 -22.235 1.00 2.35 H new ATOM 457 N LEU A 33 1.574 -3.617 -22.373 1.00 44.22 N ATOM 458 CA LEU A 33 2.530 -4.499 -23.033 1.00 42.51 C ATOM 459 C LEU A 33 2.027 -4.912 -24.414 1.00 75.04 C ATOM 460 O LEU A 33 0.826 -5.074 -24.624 1.00 31.41 O ATOM 461 CB LEU A 33 2.782 -5.741 -22.178 1.00 4.12 C ATOM 462 CG LEU A 33 3.792 -5.579 -21.041 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.580 -6.650 -19.982 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.215 -5.634 -21.579 1.00 13.31 C ATOM 0 H LEU A 33 1.294 -3.921 -21.441 1.00 44.22 H new ATOM 0 HA LEU A 33 3.466 -3.953 -23.155 1.00 42.51 H new ATOM 0 HB2 LEU A 33 1.832 -6.062 -21.751 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.125 -6.544 -22.831 1.00 4.12 H new ATOM 0 HG LEU A 33 3.636 -4.604 -20.579 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.308 -6.519 -19.181 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.573 -6.565 -19.575 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.708 -7.635 -20.430 1.00 43.54 H new ATOM 0 HD21 LEU A 33 5.920 -5.517 -20.756 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.383 -6.594 -22.067 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.363 -4.830 -22.300 1.00 13.31 H new