USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 242 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 ALA N :NH3+ -115:sc= 0.1 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= -0.292 (180deg=-0.496) USER MOD Single : A 8 LYS NZ :NH3+ -105:sc= -0.219 (180deg=-2.03!) USER MOD Single : A 9 SER OG : rot -33:sc= 0.258 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) 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= -0.828 K(o=-0.83,f=-2.7!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -129:sc= 0 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.816 -5.405 -1.619 1.00 4.15 N ATOM 2 CA ALA A 1 3.252 -4.134 -2.185 1.00 13.03 C ATOM 3 C ALA A 1 2.220 -3.587 -3.164 1.00 15.33 C ATOM 4 O ALA A 1 1.289 -4.290 -3.556 1.00 71.01 O ATOM 5 CB ALA A 1 4.599 -4.297 -2.871 1.00 54.21 C ATOM 0 H1 ALA A 1 2.660 -5.294 -0.597 1.00 4.15 H new ATOM 0 H2 ALA A 1 1.929 -5.702 -2.074 1.00 4.15 H new ATOM 0 H3 ALA A 1 3.547 -6.126 -1.782 1.00 4.15 H new ATOM 0 HA ALA A 1 3.356 -3.418 -1.370 1.00 13.03 H new ATOM 0 HB1 ALA A 1 4.913 -3.340 -3.289 1.00 54.21 H new ATOM 0 HB2 ALA A 1 5.338 -4.636 -2.145 1.00 54.21 H new ATOM 0 HB3 ALA A 1 4.513 -5.032 -3.671 1.00 54.21 H new ATOM 11 N GLU A 2 2.390 -2.326 -3.554 1.00 12.31 N ATOM 12 CA GLU A 2 1.471 -1.685 -4.486 1.00 64.24 C ATOM 13 C GLU A 2 2.141 -1.453 -5.837 1.00 4.31 C ATOM 14 O GLU A 2 3.368 -1.440 -5.940 1.00 50.23 O ATOM 15 CB GLU A 2 0.975 -0.355 -3.915 1.00 62.52 C ATOM 16 CG GLU A 2 -0.365 0.088 -4.478 1.00 62.11 C ATOM 17 CD GLU A 2 -1.015 1.177 -3.647 1.00 54.44 C ATOM 18 OE1 GLU A 2 -0.724 1.251 -2.434 1.00 41.33 O ATOM 19 OE2 GLU A 2 -1.814 1.955 -4.209 1.00 2.44 O1- ATOM 0 H GLU A 2 3.155 -1.730 -3.239 1.00 12.31 H new ATOM 0 HA GLU A 2 0.619 -2.349 -4.631 1.00 64.24 H new ATOM 0 HB2 GLU A 2 0.893 -0.443 -2.832 1.00 62.52 H new ATOM 0 HB3 GLU A 2 1.718 0.417 -4.117 1.00 62.52 H new ATOM 0 HG2 GLU A 2 -0.226 0.448 -5.497 1.00 62.11 H new ATOM 0 HG3 GLU A 2 -1.034 -0.771 -4.532 1.00 62.11 H new ATOM 26 N CYS A 3 1.327 -1.270 -6.871 1.00 61.23 N ATOM 27 CA CYS A 3 1.838 -1.039 -8.217 1.00 22.43 C ATOM 28 C CYS A 3 1.337 0.293 -8.768 1.00 63.23 C ATOM 29 O CYS A 3 0.598 1.016 -8.100 1.00 44.34 O ATOM 30 CB CYS A 3 1.419 -2.179 -9.147 1.00 2.21 C ATOM 31 SG CYS A 3 -0.351 -2.601 -9.055 1.00 13.44 S ATOM 0 H CYS A 3 0.309 -1.277 -6.802 1.00 61.23 H new ATOM 0 HA CYS A 3 2.926 -1.004 -8.165 1.00 22.43 H new ATOM 0 HB2 CYS A 3 1.663 -1.905 -10.173 1.00 2.21 H new ATOM 0 HB3 CYS A 3 2.006 -3.065 -8.905 1.00 2.21 H new ATOM 36 N LYS A 4 1.744 0.611 -9.992 1.00 33.14 N ATOM 37 CA LYS A 4 1.337 1.854 -10.636 1.00 53.23 C ATOM 38 C LYS A 4 0.211 1.606 -11.634 1.00 25.51 C ATOM 39 O LYS A 4 -0.219 0.470 -11.829 1.00 45.22 O ATOM 40 CB LYS A 4 2.530 2.500 -11.345 1.00 43.13 C ATOM 41 CG LYS A 4 3.617 2.975 -10.398 1.00 3.24 C ATOM 42 CD LYS A 4 3.367 4.398 -9.930 1.00 63.21 C ATOM 43 CE LYS A 4 3.675 5.408 -11.026 1.00 34.12 C ATOM 44 NZ LYS A 4 3.317 6.795 -10.618 1.00 21.42 N1+ ATOM 0 H LYS A 4 2.356 0.024 -10.559 1.00 33.14 H new ATOM 0 HA LYS A 4 0.971 2.531 -9.864 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.958 1.782 -12.045 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.177 3.347 -11.933 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.665 2.311 -9.535 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.585 2.920 -10.897 1.00 3.24 H new ATOM 0 HD2 LYS A 4 2.327 4.503 -9.619 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.984 4.608 -9.056 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.736 5.364 -11.273 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.126 5.142 -11.930 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 3.679 7.469 -11.323 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.283 6.882 -10.555 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 3.739 7.004 -9.691 1.00 21.42 H new ATOM 58 N GLY A 5 -0.260 2.676 -12.266 1.00 3.21 N ATOM 59 CA GLY A 5 -1.331 2.554 -13.237 1.00 61.54 C ATOM 60 C GLY A 5 -0.961 3.138 -14.585 1.00 65.43 C ATOM 61 O GLY A 5 0.154 3.626 -14.774 1.00 52.03 O ATOM 0 H GLY A 5 0.082 3.626 -12.123 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.589 1.502 -13.359 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.220 3.058 -12.858 1.00 61.54 H new ATOM 65 N PHE A 6 -1.898 3.089 -15.527 1.00 62.22 N ATOM 66 CA PHE A 6 -1.664 3.617 -16.866 1.00 61.31 C ATOM 67 C PHE A 6 -1.610 5.142 -16.849 1.00 73.20 C ATOM 68 O PHE A 6 -2.328 5.791 -16.090 1.00 75.54 O ATOM 69 CB PHE A 6 -2.761 3.146 -17.822 1.00 31.24 C ATOM 70 CG PHE A 6 -2.615 3.687 -19.216 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.567 3.281 -20.026 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.528 4.602 -19.716 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.431 3.777 -21.308 1.00 53.11 C ATOM 74 CE2 PHE A 6 -3.397 5.102 -20.997 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.346 4.690 -21.794 1.00 32.40 C ATOM 0 H PHE A 6 -2.826 2.689 -15.388 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.702 3.241 -17.214 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.755 2.057 -17.861 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.731 3.445 -17.425 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.848 2.568 -19.651 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -4.351 4.928 -19.097 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.610 3.451 -21.930 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -4.115 5.814 -21.375 1.00 15.33 H new ATOM 0 HZ PHE A 6 -2.240 5.081 -22.795 1.00 32.40 H new ATOM 85 N GLY A 7 -0.751 5.708 -17.692 1.00 64.33 N ATOM 86 CA GLY A 7 -0.618 7.151 -17.758 1.00 23.01 C ATOM 87 C GLY A 7 0.124 7.720 -16.564 1.00 63.15 C ATOM 88 O GLY A 7 0.146 8.933 -16.359 1.00 11.01 O ATOM 0 H GLY A 7 -0.145 5.192 -18.330 1.00 64.33 H new ATOM 0 HA2 GLY A 7 -0.091 7.423 -18.673 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.609 7.602 -17.815 1.00 23.01 H new ATOM 92 N LYS A 8 0.730 6.842 -15.773 1.00 63.32 N ATOM 93 CA LYS A 8 1.476 7.261 -14.593 1.00 62.34 C ATOM 94 C LYS A 8 2.976 7.260 -14.868 1.00 2.34 C ATOM 95 O LYS A 8 3.466 6.481 -15.686 1.00 55.00 O ATOM 96 CB LYS A 8 1.163 6.340 -13.411 1.00 70.13 C ATOM 97 CG LYS A 8 -0.305 6.331 -13.020 1.00 33.03 C ATOM 98 CD LYS A 8 -0.586 7.308 -11.890 1.00 71.23 C ATOM 99 CE LYS A 8 -1.057 8.654 -12.420 1.00 4.43 C ATOM 100 NZ LYS A 8 0.053 9.644 -12.481 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.719 5.834 -15.928 1.00 63.32 H new ATOM 0 HA LYS A 8 1.171 8.277 -14.344 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.470 5.324 -13.661 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.757 6.650 -12.552 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.915 6.589 -13.886 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.595 5.326 -12.714 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.345 6.891 -11.228 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.316 7.446 -11.294 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -1.483 8.524 -13.415 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -1.852 9.038 -11.781 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -0.048 10.327 -11.703 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 0.964 9.150 -12.392 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 0.019 10.148 -13.390 1.00 40.52 H new ATOM 114 N SER A 9 3.701 8.135 -14.179 1.00 71.51 N ATOM 115 CA SER A 9 5.145 8.236 -14.352 1.00 10.03 C ATOM 116 C SER A 9 5.874 7.306 -13.386 1.00 73.23 C ATOM 117 O SER A 9 5.594 7.294 -12.187 1.00 53.44 O ATOM 118 CB SER A 9 5.606 9.678 -14.133 1.00 64.14 C ATOM 119 OG SER A 9 6.356 10.147 -15.241 1.00 12.22 O ATOM 0 H SER A 9 3.312 8.784 -13.495 1.00 71.51 H new ATOM 0 HA SER A 9 5.386 7.935 -15.372 1.00 10.03 H new ATOM 0 HB2 SER A 9 4.739 10.321 -13.978 1.00 64.14 H new ATOM 0 HB3 SER A 9 6.212 9.736 -13.229 1.00 64.14 H new ATOM 0 HG SER A 9 6.857 9.403 -15.636 1.00 12.22 H new ATOM 125 N CYS A 10 6.809 6.527 -13.918 1.00 12.14 N ATOM 126 CA CYS A 10 7.579 5.592 -13.105 1.00 42.33 C ATOM 127 C CYS A 10 9.021 5.504 -13.598 1.00 22.01 C ATOM 128 O CYS A 10 9.359 6.026 -14.660 1.00 13.30 O ATOM 129 CB CYS A 10 6.933 4.205 -13.136 1.00 33.13 C ATOM 130 SG CYS A 10 7.109 3.338 -14.728 1.00 13.45 S ATOM 0 H CYS A 10 7.052 6.524 -14.909 1.00 12.14 H new ATOM 0 HA CYS A 10 7.585 5.960 -12.079 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.375 3.592 -12.350 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.873 4.305 -12.904 1.00 33.13 H new ATOM 135 N VAL A 11 9.868 4.841 -12.816 1.00 51.10 N ATOM 136 CA VAL A 11 11.273 4.683 -13.172 1.00 2.34 C ATOM 137 C VAL A 11 11.502 3.387 -13.941 1.00 74.32 C ATOM 138 O VAL A 11 11.024 2.317 -13.563 1.00 54.34 O ATOM 139 CB VAL A 11 12.172 4.690 -11.922 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.634 4.543 -12.314 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.953 5.963 -11.117 1.00 11.40 C ATOM 0 H VAL A 11 9.605 4.405 -11.932 1.00 51.10 H new ATOM 0 HA VAL A 11 11.537 5.530 -13.805 1.00 2.34 H new ATOM 0 HB VAL A 11 11.902 3.839 -11.296 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.254 4.550 -11.417 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.775 3.602 -12.845 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.922 5.372 -12.961 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.596 5.952 -10.237 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.195 6.829 -11.733 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.910 6.021 -10.804 1.00 11.40 H new ATOM 151 N PRO A 12 12.253 3.481 -15.049 1.00 12.45 N ATOM 152 CA PRO A 12 12.565 2.325 -15.895 1.00 74.11 C ATOM 153 C PRO A 12 13.518 1.349 -15.214 1.00 14.25 C ATOM 154 O PRO A 12 14.592 1.733 -14.754 1.00 33.30 O ATOM 155 CB PRO A 12 13.231 2.954 -17.122 1.00 41.03 C ATOM 156 CG PRO A 12 13.797 4.240 -16.629 1.00 13.22 C ATOM 157 CD PRO A 12 12.857 4.723 -15.559 1.00 33.30 C ATOM 0 HA PRO A 12 11.676 1.739 -16.128 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.010 2.307 -17.524 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.510 3.120 -17.922 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.801 4.097 -16.231 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.875 4.967 -17.437 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.386 5.264 -14.774 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.104 5.400 -15.962 1.00 33.30 H new ATOM 165 N GLY A 13 13.117 0.082 -15.153 1.00 24.02 N ATOM 166 CA GLY A 13 13.946 -0.930 -14.527 1.00 15.11 C ATOM 167 C GLY A 13 13.367 -1.426 -13.217 1.00 54.33 C ATOM 168 O GLY A 13 13.656 -2.542 -12.784 1.00 21.42 O ATOM 0 H GLY A 13 12.232 -0.261 -15.527 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.064 -1.771 -15.210 1.00 15.11 H new ATOM 0 HA3 GLY A 13 14.941 -0.521 -14.349 1.00 15.11 H new ATOM 172 N LYS A 14 12.547 -0.595 -12.582 1.00 21.14 N ATOM 173 CA LYS A 14 11.925 -0.954 -11.314 1.00 72.23 C ATOM 174 C LYS A 14 10.563 -1.602 -11.540 1.00 25.33 C ATOM 175 O LYS A 14 9.811 -1.196 -12.425 1.00 41.32 O ATOM 176 CB LYS A 14 11.772 0.285 -10.429 1.00 51.30 C ATOM 177 CG LYS A 14 13.061 0.711 -9.749 1.00 11.21 C ATOM 178 CD LYS A 14 13.967 1.476 -10.699 1.00 71.14 C ATOM 179 CE LYS A 14 14.988 2.312 -9.944 1.00 53.22 C ATOM 180 NZ LYS A 14 16.027 1.467 -9.294 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.298 0.332 -12.926 1.00 21.14 H new ATOM 0 HA LYS A 14 12.571 -1.674 -10.812 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.401 1.111 -11.036 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.018 0.086 -9.667 1.00 51.30 H new ATOM 0 HG2 LYS A 14 12.829 1.334 -8.885 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.584 -0.169 -9.376 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.483 0.775 -11.355 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.364 2.124 -11.336 1.00 71.14 H new ATOM 0 HE2 LYS A 14 15.466 3.010 -10.632 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.480 2.909 -9.187 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 16.704 2.075 -8.790 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 15.574 0.818 -8.619 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 16.530 0.916 -10.019 1.00 42.43 H new ATOM 194 N ASN A 15 10.251 -2.611 -10.732 1.00 2.13 N ATOM 195 CA ASN A 15 8.979 -3.315 -10.844 1.00 41.14 C ATOM 196 C ASN A 15 7.870 -2.549 -10.128 1.00 31.31 C ATOM 197 O ASN A 15 7.347 -3.003 -9.111 1.00 24.33 O ATOM 198 CB ASN A 15 9.099 -4.724 -10.261 1.00 22.22 C ATOM 199 CG ASN A 15 10.340 -5.447 -10.749 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.434 -5.825 -11.917 1.00 74.41 O ATOM 201 ND2 ASN A 15 11.300 -5.644 -9.852 1.00 43.51 N ATOM 0 H ASN A 15 10.862 -2.959 -9.993 1.00 2.13 H new ATOM 0 HA ASN A 15 8.723 -3.387 -11.901 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.121 -4.664 -9.173 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.215 -5.302 -10.530 1.00 22.22 H new ATOM 0 HD21 ASN A 15 12.158 -6.126 -10.121 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.179 -5.313 -8.895 1.00 43.51 H new ATOM 208 N GLU A 16 7.517 -1.387 -10.669 1.00 31.14 N ATOM 209 CA GLU A 16 6.470 -0.560 -10.081 1.00 33.22 C ATOM 210 C GLU A 16 5.153 -0.731 -10.835 1.00 2.53 C ATOM 211 O GLU A 16 4.092 -0.882 -10.228 1.00 24.31 O ATOM 212 CB GLU A 16 6.887 0.913 -10.090 1.00 54.43 C ATOM 213 CG GLU A 16 8.315 1.143 -9.625 1.00 35.22 C ATOM 214 CD GLU A 16 8.549 2.560 -9.140 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.756 3.451 -9.509 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 9.526 2.778 -8.393 1.00 61.02 O ATOM 0 H GLU A 16 7.940 -0.998 -11.512 1.00 31.14 H new ATOM 0 HA GLU A 16 6.324 -0.883 -9.050 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.774 1.308 -11.100 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.210 1.478 -9.450 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.548 0.445 -8.821 1.00 35.22 H new ATOM 0 HG3 GLU A 16 9.000 0.926 -10.445 1.00 35.22 H new ATOM 223 N CYS A 17 5.231 -0.705 -12.162 1.00 22.13 N ATOM 224 CA CYS A 17 4.047 -0.856 -13.000 1.00 65.30 C ATOM 225 C CYS A 17 3.260 -2.103 -12.609 1.00 52.41 C ATOM 226 O CYS A 17 3.819 -3.066 -12.085 1.00 25.35 O ATOM 227 CB CYS A 17 4.447 -0.933 -14.474 1.00 73.32 C ATOM 228 SG CYS A 17 4.642 0.690 -15.277 1.00 31.12 S ATOM 0 H CYS A 17 6.101 -0.581 -12.680 1.00 22.13 H new ATOM 0 HA CYS A 17 3.411 0.016 -12.848 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.385 -1.482 -14.557 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.693 -1.506 -15.015 1.00 73.32 H new ATOM 233 N CYS A 18 1.956 -2.078 -12.868 1.00 1.10 N ATOM 234 CA CYS A 18 1.090 -3.205 -12.544 1.00 24.32 C ATOM 235 C CYS A 18 1.294 -4.350 -13.532 1.00 74.24 C ATOM 236 O CYS A 18 2.072 -4.234 -14.480 1.00 50.02 O ATOM 237 CB CYS A 18 -0.376 -2.767 -12.551 1.00 4.33 C ATOM 238 SG CYS A 18 -1.048 -2.392 -10.899 1.00 62.41 S ATOM 0 H CYS A 18 1.476 -1.289 -13.301 1.00 1.10 H new ATOM 0 HA CYS A 18 1.353 -3.558 -11.547 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.477 -1.884 -13.182 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.977 -3.554 -13.006 1.00 4.33 H new ATOM 243 N SER A 19 0.592 -5.454 -13.304 1.00 52.22 N ATOM 244 CA SER A 19 0.698 -6.621 -14.172 1.00 35.43 C ATOM 245 C SER A 19 0.111 -6.330 -15.549 1.00 3.11 C ATOM 246 O SER A 19 -0.995 -5.806 -15.667 1.00 4.44 O ATOM 247 CB SER A 19 -0.019 -7.818 -13.542 1.00 63.32 C ATOM 248 OG SER A 19 -0.607 -8.640 -14.535 1.00 13.21 O ATOM 0 H SER A 19 -0.057 -5.566 -12.525 1.00 52.22 H new ATOM 0 HA SER A 19 1.755 -6.860 -14.290 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.689 -8.402 -12.954 1.00 63.32 H new ATOM 0 HB3 SER A 19 -0.788 -7.465 -12.855 1.00 63.32 H new ATOM 0 HG SER A 19 -1.057 -9.398 -14.107 1.00 13.21 H new ATOM 254 N GLY A 20 0.863 -6.673 -16.590 1.00 63.03 N ATOM 255 CA GLY A 20 0.402 -6.441 -17.947 1.00 1.04 C ATOM 256 C GLY A 20 0.994 -5.183 -18.552 1.00 23.32 C ATOM 257 O GLY A 20 1.026 -5.030 -19.774 1.00 54.53 O ATOM 0 H GLY A 20 1.783 -7.107 -16.518 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.664 -7.298 -18.568 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.685 -6.365 -17.950 1.00 1.04 H new ATOM 261 N TYR A 21 1.460 -4.280 -17.698 1.00 2.43 N ATOM 262 CA TYR A 21 2.048 -3.026 -18.155 1.00 63.12 C ATOM 263 C TYR A 21 3.570 -3.125 -18.203 1.00 34.51 C ATOM 264 O TYR A 21 4.155 -4.105 -17.743 1.00 50.42 O ATOM 265 CB TYR A 21 1.629 -1.877 -17.238 1.00 24.11 C ATOM 266 CG TYR A 21 0.140 -1.619 -17.233 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.541 -1.337 -18.411 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.588 -1.657 -16.049 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.903 -1.101 -18.410 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.950 -1.423 -16.039 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.602 -1.146 -17.223 1.00 31.10 C ATOM 272 OH TYR A 21 -3.958 -0.910 -17.217 1.00 64.51 O ATOM 0 H TYR A 21 1.442 -4.392 -16.684 1.00 2.43 H new ATOM 0 HA TYR A 21 1.682 -2.828 -19.163 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.954 -2.097 -16.221 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.146 -0.969 -17.548 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.003 -1.302 -19.343 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.080 -1.873 -15.121 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.417 -0.882 -19.335 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.500 -1.457 -15.110 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.298 -0.981 -16.301 1.00 64.51 H new ATOM 282 N ALA A 22 4.206 -2.101 -18.762 1.00 74.33 N ATOM 283 CA ALA A 22 5.660 -2.069 -18.868 1.00 10.41 C ATOM 284 C ALA A 22 6.193 -0.653 -18.675 1.00 43.31 C ATOM 285 O ALA A 22 5.677 0.300 -19.257 1.00 4.42 O ATOM 286 CB ALA A 22 6.102 -2.622 -20.215 1.00 64.02 C ATOM 0 H ALA A 22 3.737 -1.282 -19.149 1.00 74.33 H new ATOM 0 HA ALA A 22 6.072 -2.695 -18.077 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.190 -2.592 -20.281 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.760 -3.652 -20.315 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.673 -2.018 -21.015 1.00 64.02 H new ATOM 292 N CYS A 23 7.229 -0.525 -17.853 1.00 60.50 N ATOM 293 CA CYS A 23 7.832 0.775 -17.580 1.00 72.21 C ATOM 294 C CYS A 23 8.640 1.261 -18.780 1.00 53.41 C ATOM 295 O CYS A 23 9.825 0.955 -18.907 1.00 72.41 O ATOM 296 CB CYS A 23 8.731 0.694 -16.344 1.00 23.42 C ATOM 297 SG CYS A 23 8.112 1.634 -14.913 1.00 21.13 S ATOM 0 H CYS A 23 7.669 -1.305 -17.364 1.00 60.50 H new ATOM 0 HA CYS A 23 7.030 1.488 -17.391 1.00 72.21 H new ATOM 0 HB2 CYS A 23 8.843 -0.352 -16.057 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.723 1.061 -16.605 1.00 23.42 H new ATOM 302 N ASN A 24 7.990 2.019 -19.655 1.00 74.20 N ATOM 303 CA ASN A 24 8.648 2.548 -20.845 1.00 11.20 C ATOM 304 C ASN A 24 9.681 3.606 -20.470 1.00 54.44 C ATOM 305 O ASN A 24 9.331 4.728 -20.104 1.00 54.43 O ATOM 306 CB ASN A 24 7.614 3.145 -21.802 1.00 4.14 C ATOM 307 CG ASN A 24 8.054 3.066 -23.252 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.096 2.489 -23.565 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.259 3.645 -24.143 1.00 52.45 N ATOM 0 H ASN A 24 7.009 2.281 -19.564 1.00 74.20 H new ATOM 0 HA ASN A 24 9.161 1.725 -21.343 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.667 2.619 -21.683 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.435 4.187 -21.536 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.502 3.623 -25.133 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.405 4.112 -23.837 1.00 52.45 H new ATOM 316 N SER A 25 10.955 3.242 -20.566 1.00 22.34 N ATOM 317 CA SER A 25 12.041 4.158 -20.234 1.00 71.40 C ATOM 318 C SER A 25 12.031 5.369 -21.163 1.00 32.32 C ATOM 319 O SER A 25 12.574 6.422 -20.831 1.00 53.43 O ATOM 320 CB SER A 25 13.388 3.440 -20.327 1.00 53.44 C ATOM 321 OG SER A 25 13.958 3.589 -21.615 1.00 75.14 O ATOM 0 H SER A 25 11.262 2.318 -20.871 1.00 22.34 H new ATOM 0 HA SER A 25 11.893 4.505 -19.211 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.069 3.840 -19.576 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.255 2.381 -20.105 1.00 53.44 H new ATOM 0 HG SER A 25 14.819 3.122 -21.648 1.00 75.14 H new ATOM 327 N ARG A 26 11.410 5.209 -22.326 1.00 42.44 N ATOM 328 CA ARG A 26 11.331 6.289 -23.304 1.00 31.44 C ATOM 329 C ARG A 26 10.796 7.565 -22.662 1.00 13.21 C ATOM 330 O ARG A 26 11.463 8.601 -22.668 1.00 72.04 O ATOM 331 CB ARG A 26 10.434 5.880 -24.474 1.00 33.04 C ATOM 332 CG ARG A 26 10.516 6.824 -25.663 1.00 25.03 C ATOM 333 CD ARG A 26 11.934 6.914 -26.206 1.00 65.03 C ATOM 334 NE ARG A 26 12.506 5.594 -26.463 1.00 61.15 N ATOM 335 CZ ARG A 26 12.181 4.844 -27.510 1.00 53.50 C ATOM 336 NH1 ARG A 26 11.293 5.281 -28.394 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 12.745 3.655 -27.676 1.00 53.32 N ATOM 0 H ARG A 26 10.954 4.343 -22.615 1.00 42.44 H new ATOM 0 HA ARG A 26 12.337 6.484 -23.676 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.709 4.876 -24.798 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.401 5.832 -24.129 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.845 6.479 -26.450 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.175 7.816 -25.366 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.933 7.495 -27.128 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.562 7.449 -25.493 1.00 65.03 H new ATOM 0 HE ARG A 26 13.192 5.229 -25.802 1.00 61.15 H new ATOM 0 HH11 ARG A 26 10.858 6.195 -28.271 1.00 22.15 H new ATOM 0 HH12 ARG A 26 11.046 4.703 -29.197 1.00 22.15 H new ATOM 0 HH21 ARG A 26 13.429 3.316 -26.999 1.00 53.32 H new ATOM 0 HH22 ARG A 26 12.495 3.080 -28.480 1.00 53.32 H new ATOM 351 N ASP A 27 9.591 7.484 -22.109 1.00 25.21 N ATOM 352 CA ASP A 27 8.967 8.632 -21.463 1.00 72.01 C ATOM 353 C ASP A 27 8.890 8.430 -19.952 1.00 23.25 C ATOM 354 O ASP A 27 8.226 9.190 -19.247 1.00 32.34 O ATOM 355 CB ASP A 27 7.566 8.866 -22.030 1.00 50.12 C ATOM 356 CG ASP A 27 7.416 10.240 -22.653 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.569 11.241 -21.924 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 7.143 10.314 -23.869 1.00 22.53 O ATOM 0 H ASP A 27 9.027 6.634 -22.095 1.00 25.21 H new ATOM 0 HA ASP A 27 9.583 9.509 -21.664 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.349 8.105 -22.779 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.831 8.749 -21.234 1.00 50.12 H new ATOM 363 N LYS A 28 9.574 7.402 -19.462 1.00 42.14 N ATOM 364 CA LYS A 28 9.584 7.098 -18.037 1.00 52.15 C ATOM 365 C LYS A 28 8.164 7.020 -17.487 1.00 40.13 C ATOM 366 O LYS A 28 7.805 7.751 -16.564 1.00 34.23 O ATOM 367 CB LYS A 28 10.380 8.161 -17.275 1.00 72.24 C ATOM 368 CG LYS A 28 11.885 8.009 -17.411 1.00 75.25 C ATOM 369 CD LYS A 28 12.554 9.338 -17.716 1.00 51.14 C ATOM 370 CE LYS A 28 14.024 9.325 -17.324 1.00 0.20 C ATOM 371 NZ LYS A 28 14.501 10.676 -16.917 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.130 6.764 -20.032 1.00 42.14 H new ATOM 0 HA LYS A 28 10.061 6.127 -17.901 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.089 9.148 -17.635 1.00 72.24 H new ATOM 0 HB3 LYS A 28 10.113 8.115 -16.219 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.295 7.597 -16.489 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.109 7.297 -18.205 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.462 9.557 -18.780 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.041 10.136 -17.180 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.175 8.624 -16.503 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.621 8.967 -18.163 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.507 10.625 -16.657 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.381 11.340 -17.709 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 13.949 11.008 -16.100 1.00 44.45 H new ATOM 385 N TRP A 29 7.361 6.129 -18.058 1.00 40.04 N ATOM 386 CA TRP A 29 5.980 5.956 -17.624 1.00 31.55 C ATOM 387 C TRP A 29 5.519 4.518 -17.841 1.00 40.33 C ATOM 388 O TRP A 29 6.307 3.654 -18.224 1.00 14.02 O ATOM 389 CB TRP A 29 5.061 6.918 -18.377 1.00 25.22 C ATOM 390 CG TRP A 29 4.837 6.530 -19.807 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.783 6.117 -20.702 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.588 6.521 -20.507 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.197 5.852 -21.916 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.852 6.090 -21.822 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.274 6.833 -20.150 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.847 5.966 -22.779 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.278 6.708 -21.101 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.569 6.277 -22.403 1.00 52.44 C ATOM 0 H TRP A 29 7.643 5.515 -18.823 1.00 40.04 H new ATOM 0 HA TRP A 29 5.930 6.178 -16.558 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.099 6.965 -17.866 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.489 7.920 -18.343 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.836 6.014 -20.487 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.685 5.530 -22.752 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.040 7.166 -19.149 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.069 5.636 -23.783 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.258 6.946 -20.836 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.769 6.189 -23.123 1.00 52.44 H new ATOM 409 N CYS A 30 4.236 4.271 -17.596 1.00 72.23 N ATOM 410 CA CYS A 30 3.669 2.938 -17.764 1.00 23.41 C ATOM 411 C CYS A 30 2.882 2.843 -19.068 1.00 52.25 C ATOM 412 O CYS A 30 2.324 3.831 -19.543 1.00 22.34 O ATOM 413 CB CYS A 30 2.761 2.594 -16.582 1.00 43.01 C ATOM 414 SG CYS A 30 3.644 2.388 -15.001 1.00 23.52 S ATOM 0 H CYS A 30 3.570 4.976 -17.281 1.00 72.23 H new ATOM 0 HA CYS A 30 4.491 2.223 -17.802 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.015 3.381 -16.469 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.222 1.674 -16.807 1.00 43.01 H new ATOM 419 N LYS A 31 2.842 1.645 -19.642 1.00 1.32 N ATOM 420 CA LYS A 31 2.123 1.418 -20.890 1.00 43.32 C ATOM 421 C LYS A 31 1.717 -0.046 -21.025 1.00 52.55 C ATOM 422 O LYS A 31 2.208 -0.907 -20.295 1.00 42.30 O ATOM 423 CB LYS A 31 2.989 1.830 -22.083 1.00 45.32 C ATOM 424 CG LYS A 31 4.367 1.192 -22.084 1.00 1.54 C ATOM 425 CD LYS A 31 5.063 1.369 -23.423 1.00 50.43 C ATOM 426 CE LYS A 31 4.614 0.319 -24.428 1.00 11.43 C ATOM 427 NZ LYS A 31 5.203 -1.017 -24.134 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.299 0.816 -19.262 1.00 1.32 H new ATOM 0 HA LYS A 31 1.220 2.028 -20.876 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.473 1.562 -23.005 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.100 2.914 -22.083 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.975 1.636 -21.296 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.277 0.130 -21.857 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.851 2.364 -23.815 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.142 1.304 -23.285 1.00 50.43 H new ATOM 0 HE2 LYS A 31 3.526 0.247 -24.417 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.902 0.630 -25.432 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 5.645 -1.399 -24.995 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.922 -0.923 -23.388 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 4.454 -1.664 -23.813 1.00 64.43 H new ATOM 441 N VAL A 32 0.817 -0.321 -21.965 1.00 33.44 N ATOM 442 CA VAL A 32 0.347 -1.682 -22.197 1.00 33.42 C ATOM 443 C VAL A 32 1.402 -2.512 -22.920 1.00 4.24 C ATOM 444 O VAL A 32 1.835 -2.166 -24.019 1.00 3.11 O ATOM 445 CB VAL A 32 -0.953 -1.692 -23.023 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.423 -3.119 -23.260 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.032 -0.875 -22.328 1.00 2.35 C ATOM 0 H VAL A 32 0.400 0.380 -22.577 1.00 33.44 H new ATOM 0 HA VAL A 32 0.151 -2.121 -21.219 1.00 33.42 H new ATOM 0 HB VAL A 32 -0.751 -1.235 -23.992 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.343 -3.107 -23.845 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -0.655 -3.670 -23.803 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.609 -3.605 -22.302 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -2.943 -0.893 -22.925 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.234 -1.300 -21.345 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.693 0.155 -22.215 1.00 2.35 H new ATOM 457 N LEU A 33 1.812 -3.611 -22.295 1.00 44.22 N ATOM 458 CA LEU A 33 2.817 -4.493 -22.878 1.00 42.51 C ATOM 459 C LEU A 33 2.435 -4.887 -24.301 1.00 75.04 C ATOM 460 O LEU A 33 1.355 -5.430 -24.537 1.00 31.41 O ATOM 461 CB LEU A 33 2.985 -5.746 -22.017 1.00 4.12 C ATOM 462 CG LEU A 33 3.933 -5.617 -20.824 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.573 -6.627 -19.745 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.377 -5.800 -21.268 1.00 13.31 C ATOM 0 H LEU A 33 1.464 -3.912 -21.385 1.00 44.22 H new ATOM 0 HA LEU A 33 3.764 -3.953 -22.912 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.004 -6.042 -21.646 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.342 -6.555 -22.654 1.00 4.12 H new ATOM 0 HG LEU A 33 3.827 -4.616 -20.406 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.258 -6.521 -18.904 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.552 -6.449 -19.406 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.650 -7.636 -20.151 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.037 -5.705 -20.406 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.499 -6.788 -21.711 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.630 -5.038 -22.005 1.00 13.31 H new ATOM 476 N LEU A 34 3.328 -4.613 -25.245 1.00 63.50 N ATOM 477 CA LEU A 34 3.086 -4.941 -26.646 1.00 71.51 C ATOM 478 C LEU A 34 4.149 -5.901 -27.172 1.00 14.14 C ATOM 479 O LEU A 34 3.844 -7.029 -27.559 1.00 4.25 O ATOM 480 CB LEU A 34 3.068 -3.668 -27.493 1.00 61.35 C ATOM 481 CG LEU A 34 4.254 -2.722 -27.309 1.00 63.31 C ATOM 482 CD1 LEU A 34 5.409 -3.131 -28.209 1.00 5.34 C ATOM 483 CD2 LEU A 34 3.840 -1.285 -27.589 1.00 3.04 C ATOM 0 H LEU A 34 4.226 -4.164 -25.066 1.00 63.50 H new ATOM 0 HA LEU A 34 2.114 -5.430 -26.716 1.00 71.51 H new ATOM 0 HB2 LEU A 34 3.018 -3.955 -28.543 1.00 61.35 H new ATOM 0 HB3 LEU A 34 2.153 -3.119 -27.269 1.00 61.35 H new ATOM 0 HG LEU A 34 4.587 -2.787 -26.273 1.00 63.31 H new ATOM 0 HD11 LEU A 34 6.244 -2.446 -28.064 1.00 5.34 H new ATOM 0 HD12 LEU A 34 5.724 -4.144 -27.959 1.00 5.34 H new ATOM 0 HD13 LEU A 34 5.089 -3.097 -29.250 1.00 5.34 H new ATOM 0 HD21 LEU A 34 4.698 -0.626 -27.453 1.00 3.04 H new ATOM 0 HD22 LEU A 34 3.479 -1.204 -28.614 1.00 3.04 H new ATOM 0 HD23 LEU A 34 3.046 -0.994 -26.901 1.00 3.04 H new TER 495 LEU A 34