USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 229 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 5 SER OG : rot 25:sc= 1.87 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= -0.484 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.09 K(o=-2.1,f=-8.2!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.0449 X(o=-0.045,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N SER A 5 -1.812 -6.593 -1.386 1.00 55.34 N ATOM 67 CA SER A 5 -0.754 -6.552 -2.389 1.00 33.53 C ATOM 68 C SER A 5 0.616 -6.425 -1.729 1.00 14.04 C ATOM 69 O SER A 5 0.720 -6.147 -0.534 1.00 13.23 O ATOM 70 CB SER A 5 -0.979 -5.384 -3.352 1.00 1.00 C ATOM 71 OG SER A 5 -2.333 -4.965 -3.337 1.00 45.13 O ATOM 0 HA SER A 5 -0.783 -7.486 -2.950 1.00 33.53 H new ATOM 0 HB2 SER A 5 -0.334 -4.550 -3.075 1.00 1.00 H new ATOM 0 HB3 SER A 5 -0.698 -5.682 -4.362 1.00 1.00 H new ATOM 0 HG SER A 5 -2.742 -5.211 -2.481 1.00 45.13 H new ATOM 77 N LYS A 6 1.666 -6.632 -2.516 1.00 74.43 N ATOM 78 CA LYS A 6 3.031 -6.541 -2.012 1.00 53.43 C ATOM 79 C LYS A 6 3.599 -5.141 -2.232 1.00 23.24 C ATOM 80 O LYS A 6 2.975 -4.304 -2.882 1.00 52.22 O ATOM 81 CB LYS A 6 3.921 -7.578 -2.699 1.00 3.15 C ATOM 82 CG LYS A 6 4.417 -7.144 -4.067 1.00 52.24 C ATOM 83 CD LYS A 6 4.381 -8.291 -5.063 1.00 40.31 C ATOM 84 CE LYS A 6 5.752 -8.543 -5.672 1.00 42.33 C ATOM 85 NZ LYS A 6 5.777 -9.790 -6.485 1.00 2.11 N ATOM 0 H LYS A 6 1.598 -6.864 -3.507 1.00 74.43 H new ATOM 0 HA LYS A 6 3.011 -6.742 -0.941 1.00 53.43 H new ATOM 0 HB2 LYS A 6 4.779 -7.788 -2.061 1.00 3.15 H new ATOM 0 HB3 LYS A 6 3.365 -8.510 -2.802 1.00 3.15 H new ATOM 0 HG2 LYS A 6 3.802 -6.323 -4.434 1.00 52.24 H new ATOM 0 HG3 LYS A 6 5.436 -6.766 -3.983 1.00 52.24 H new ATOM 0 HD2 LYS A 6 4.031 -9.195 -4.566 1.00 40.31 H new ATOM 0 HD3 LYS A 6 3.666 -8.065 -5.854 1.00 40.31 H new ATOM 0 HE2 LYS A 6 6.033 -7.696 -6.298 1.00 42.33 H new ATOM 0 HE3 LYS A 6 6.495 -8.612 -4.878 1.00 42.33 H new ATOM 0 HZ1 LYS A 6 6.728 -9.926 -6.883 1.00 2.11 H new ATOM 0 HZ2 LYS A 6 5.534 -10.602 -5.883 1.00 2.11 H new ATOM 0 HZ3 LYS A 6 5.086 -9.714 -7.259 1.00 2.11 H new ATOM 99 N GLU A 7 4.788 -4.898 -1.686 1.00 15.23 N ATOM 100 CA GLU A 7 5.439 -3.601 -1.825 1.00 4.35 C ATOM 101 C GLU A 7 5.489 -3.171 -3.288 1.00 43.22 C ATOM 102 O GLU A 7 5.764 -3.979 -4.175 1.00 65.15 O ATOM 103 CB GLU A 7 6.855 -3.653 -1.248 1.00 25.23 C ATOM 104 CG GLU A 7 7.767 -4.637 -1.961 1.00 52.44 C ATOM 105 CD GLU A 7 8.257 -5.744 -1.049 1.00 4.12 C ATOM 106 OE1 GLU A 7 8.474 -5.474 0.150 1.00 3.03 O ATOM 107 OE2 GLU A 7 8.423 -6.883 -1.536 1.00 42.42 O ATOM 0 H GLU A 7 5.318 -5.581 -1.145 1.00 15.23 H new ATOM 0 HA GLU A 7 4.854 -2.868 -1.269 1.00 4.35 H new ATOM 0 HB2 GLU A 7 7.296 -2.658 -1.301 1.00 25.23 H new ATOM 0 HB3 GLU A 7 6.799 -3.921 -0.193 1.00 25.23 H new ATOM 0 HG2 GLU A 7 7.234 -5.076 -2.804 1.00 52.44 H new ATOM 0 HG3 GLU A 7 8.624 -4.102 -2.370 1.00 52.44 H new ATOM 114 N TYR A 8 5.221 -1.893 -3.531 1.00 0.01 N ATOM 115 CA TYR A 8 5.233 -1.355 -4.886 1.00 14.30 C ATOM 116 C TYR A 8 4.169 -2.029 -5.749 1.00 64.44 C ATOM 117 O TYR A 8 4.469 -2.555 -6.821 1.00 12.34 O ATOM 118 CB TYR A 8 6.612 -1.540 -5.519 1.00 72.21 C ATOM 119 CG TYR A 8 7.746 -1.031 -4.659 1.00 4.03 C ATOM 120 CD1 TYR A 8 7.636 0.169 -3.967 1.00 0.20 C ATOM 121 CD2 TYR A 8 8.928 -1.751 -4.536 1.00 25.50 C ATOM 122 CE1 TYR A 8 8.670 0.637 -3.180 1.00 11.11 C ATOM 123 CE2 TYR A 8 9.967 -1.291 -3.750 1.00 60.52 C ATOM 124 CZ TYR A 8 9.833 -0.096 -3.075 1.00 2.31 C ATOM 125 OH TYR A 8 10.865 0.366 -2.290 1.00 51.13 O ATOM 0 H TYR A 8 4.993 -1.211 -2.808 1.00 0.01 H new ATOM 0 HA TYR A 8 5.008 -0.290 -4.829 1.00 14.30 H new ATOM 0 HB2 TYR A 8 6.769 -2.599 -5.724 1.00 72.21 H new ATOM 0 HB3 TYR A 8 6.634 -1.023 -6.478 1.00 72.21 H new ATOM 0 HD1 TYR A 8 6.726 0.746 -4.046 1.00 0.20 H new ATOM 0 HD2 TYR A 8 9.036 -2.687 -5.064 1.00 25.50 H new ATOM 0 HE1 TYR A 8 8.568 1.572 -2.650 1.00 11.11 H new ATOM 0 HE2 TYR A 8 10.879 -1.864 -3.665 1.00 60.52 H new ATOM 0 HH TYR A 8 11.611 -0.269 -2.323 1.00 51.13 H new ATOM 135 N GLU A 9 2.929 -2.007 -5.274 1.00 3.24 N ATOM 136 CA GLU A 9 1.822 -2.617 -6.002 1.00 44.31 C ATOM 137 C GLU A 9 0.592 -1.712 -5.977 1.00 24.32 C ATOM 138 O GLU A 9 0.425 -0.898 -5.069 1.00 14.05 O ATOM 139 CB GLU A 9 1.477 -3.981 -5.401 1.00 3.32 C ATOM 140 CG GLU A 9 0.719 -4.891 -6.352 1.00 71.42 C ATOM 141 CD GLU A 9 1.454 -5.108 -7.661 1.00 20.22 C ATOM 142 OE1 GLU A 9 2.664 -5.414 -7.617 1.00 24.24 O ATOM 143 OE2 GLU A 9 0.820 -4.973 -8.728 1.00 52.15 O ATOM 0 H GLU A 9 2.665 -1.574 -4.389 1.00 3.24 H new ATOM 0 HA GLU A 9 2.132 -2.753 -7.038 1.00 44.31 H new ATOM 0 HB2 GLU A 9 2.398 -4.477 -5.094 1.00 3.32 H new ATOM 0 HB3 GLU A 9 0.880 -3.832 -4.501 1.00 3.32 H new ATOM 0 HG2 GLU A 9 0.550 -5.854 -5.870 1.00 71.42 H new ATOM 0 HG3 GLU A 9 -0.261 -4.461 -6.557 1.00 71.42 H new ATOM 150 N SER A 10 -0.265 -1.862 -6.982 1.00 32.50 N ATOM 151 CA SER A 10 -1.476 -1.058 -7.080 1.00 54.03 C ATOM 152 C SER A 10 -2.267 -1.106 -5.776 1.00 71.31 C ATOM 153 O SER A 10 -2.382 -2.157 -5.144 1.00 13.20 O ATOM 154 CB SER A 10 -2.348 -1.549 -8.237 1.00 54.41 C ATOM 155 OG SER A 10 -2.625 -2.933 -8.115 1.00 75.21 O ATOM 0 H SER A 10 -0.142 -2.534 -7.740 1.00 32.50 H new ATOM 0 HA SER A 10 -1.182 -0.025 -7.269 1.00 54.03 H new ATOM 0 HB2 SER A 10 -3.282 -0.988 -8.256 1.00 54.41 H new ATOM 0 HB3 SER A 10 -1.843 -1.358 -9.184 1.00 54.41 H new ATOM 0 HG SER A 10 -3.185 -3.222 -8.865 1.00 75.21 H new ATOM 161 N CYS A 11 -2.812 0.039 -5.379 1.00 40.24 N ATOM 162 CA CYS A 11 -3.592 0.131 -4.151 1.00 5.04 C ATOM 163 C CYS A 11 -5.028 0.551 -4.449 1.00 4.00 C ATOM 164 O CYS A 11 -5.930 0.336 -3.638 1.00 1.30 O ATOM 165 CB CYS A 11 -2.947 1.126 -3.185 1.00 42.22 C ATOM 166 SG CYS A 11 -3.827 1.300 -1.599 1.00 71.42 S ATOM 0 H CYS A 11 -2.728 0.917 -5.891 1.00 40.24 H new ATOM 0 HA CYS A 11 -3.610 -0.855 -3.687 1.00 5.04 H new ATOM 0 HB2 CYS A 11 -1.922 0.812 -2.987 1.00 42.22 H new ATOM 0 HB3 CYS A 11 -2.893 2.102 -3.668 1.00 42.22 H new ATOM 171 N VAL A 12 -5.233 1.150 -5.617 1.00 42.33 N ATOM 172 CA VAL A 12 -6.560 1.599 -6.024 1.00 44.53 C ATOM 173 C VAL A 12 -7.625 0.574 -5.653 1.00 65.13 C ATOM 174 O VAL A 12 -7.635 -0.541 -6.173 1.00 71.41 O ATOM 175 CB VAL A 12 -6.622 1.864 -7.540 1.00 4.23 C ATOM 176 CG1 VAL A 12 -5.990 0.714 -8.309 1.00 41.34 C ATOM 177 CG2 VAL A 12 -8.060 2.085 -7.982 1.00 55.32 C ATOM 0 H VAL A 12 -4.497 1.336 -6.299 1.00 42.33 H new ATOM 0 HA VAL A 12 -6.756 2.530 -5.492 1.00 44.53 H new ATOM 0 HB VAL A 12 -6.055 2.769 -7.757 1.00 4.23 H new ATOM 0 HG11 VAL A 12 -6.043 0.919 -9.378 1.00 41.34 H new ATOM 0 HG12 VAL A 12 -4.947 0.607 -8.011 1.00 41.34 H new ATOM 0 HG13 VAL A 12 -6.527 -0.209 -8.089 1.00 41.34 H new ATOM 0 HG21 VAL A 12 -8.086 2.271 -9.056 1.00 55.32 H new ATOM 0 HG22 VAL A 12 -8.651 1.199 -7.753 1.00 55.32 H new ATOM 0 HG23 VAL A 12 -8.475 2.944 -7.455 1.00 55.32 H new ATOM 187 N ARG A 13 -8.521 0.960 -4.750 1.00 24.22 N ATOM 188 CA ARG A 13 -9.590 0.073 -4.308 1.00 31.23 C ATOM 189 C ARG A 13 -10.235 -0.634 -5.497 1.00 51.22 C ATOM 190 O ARG A 13 -10.177 -0.167 -6.635 1.00 11.10 O ATOM 191 CB ARG A 13 -10.648 0.862 -3.534 1.00 21.33 C ATOM 192 CG ARG A 13 -10.284 1.102 -2.078 1.00 54.15 C ATOM 193 CD ARG A 13 -11.424 1.766 -1.322 1.00 2.44 C ATOM 194 NE ARG A 13 -11.018 2.197 0.013 1.00 3.23 N ATOM 195 CZ ARG A 13 -11.866 2.650 0.929 1.00 73.14 C ATOM 196 NH1 ARG A 13 -13.161 2.733 0.655 1.00 25.12 N ATOM 197 NH2 ARG A 13 -11.420 3.023 2.121 1.00 42.44 N ATOM 0 H ARG A 13 -8.528 1.881 -4.311 1.00 24.22 H new ATOM 0 HA ARG A 13 -9.156 -0.681 -3.651 1.00 31.23 H new ATOM 0 HB2 ARG A 13 -10.803 1.823 -4.024 1.00 21.33 H new ATOM 0 HB3 ARG A 13 -11.595 0.325 -3.579 1.00 21.33 H new ATOM 0 HG2 ARG A 13 -10.035 0.153 -1.603 1.00 54.15 H new ATOM 0 HG3 ARG A 13 -9.395 1.730 -2.023 1.00 54.15 H new ATOM 0 HD2 ARG A 13 -11.781 2.627 -1.888 1.00 2.44 H new ATOM 0 HD3 ARG A 13 -12.259 1.070 -1.240 1.00 2.44 H new ATOM 0 HE ARG A 13 -10.028 2.147 0.255 1.00 3.23 H new ATOM 0 HH11 ARG A 13 -13.508 2.449 -0.261 1.00 25.12 H new ATOM 0 HH12 ARG A 13 -13.810 3.081 1.360 1.00 25.12 H new ATOM 0 HH21 ARG A 13 -10.425 2.962 2.335 1.00 42.44 H new ATOM 0 HH22 ARG A 13 -12.072 3.371 2.824 1.00 42.44 H new ATOM 211 N PRO A 14 -10.866 -1.787 -5.228 1.00 31.54 N ATOM 212 CA PRO A 14 -10.942 -2.353 -3.879 1.00 42.04 C ATOM 213 C PRO A 14 -9.591 -2.863 -3.387 1.00 41.01 C ATOM 214 O PRO A 14 -9.448 -3.254 -2.228 1.00 72.15 O ATOM 215 CB PRO A 14 -11.927 -3.514 -4.035 1.00 2.40 C ATOM 216 CG PRO A 14 -11.833 -3.899 -5.471 1.00 22.24 C ATOM 217 CD PRO A 14 -11.552 -2.629 -6.224 1.00 14.33 C ATOM 0 HA PRO A 14 -11.251 -1.611 -3.143 1.00 42.04 H new ATOM 0 HB2 PRO A 14 -11.663 -4.347 -3.384 1.00 2.40 H new ATOM 0 HB3 PRO A 14 -12.941 -3.212 -3.772 1.00 2.40 H new ATOM 0 HG2 PRO A 14 -11.039 -4.629 -5.628 1.00 22.24 H new ATOM 0 HG3 PRO A 14 -12.760 -4.358 -5.813 1.00 22.24 H new ATOM 0 HD2 PRO A 14 -10.925 -2.810 -7.097 1.00 14.33 H new ATOM 0 HD3 PRO A 14 -12.470 -2.162 -6.581 1.00 14.33 H new ATOM 225 N ARG A 15 -8.602 -2.858 -4.276 1.00 52.23 N ATOM 226 CA ARG A 15 -7.263 -3.321 -3.932 1.00 42.31 C ATOM 227 C ARG A 15 -6.811 -2.735 -2.597 1.00 74.14 C ATOM 228 O ARG A 15 -7.352 -1.731 -2.133 1.00 41.22 O ATOM 229 CB ARG A 15 -6.270 -2.938 -5.031 1.00 14.14 C ATOM 230 CG ARG A 15 -6.709 -3.365 -6.423 1.00 13.10 C ATOM 231 CD ARG A 15 -5.611 -3.132 -7.449 1.00 34.21 C ATOM 232 NE ARG A 15 -5.714 -4.051 -8.580 1.00 55.55 N ATOM 233 CZ ARG A 15 -6.537 -3.864 -9.605 1.00 73.14 C ATOM 234 NH1 ARG A 15 -7.324 -2.797 -9.643 1.00 72.22 N ATOM 235 NH2 ARG A 15 -6.574 -4.744 -10.597 1.00 31.33 N ATOM 0 H ARG A 15 -8.703 -2.538 -5.239 1.00 52.23 H new ATOM 0 HA ARG A 15 -7.294 -4.407 -3.841 1.00 42.31 H new ATOM 0 HB2 ARG A 15 -6.127 -1.857 -5.020 1.00 14.14 H new ATOM 0 HB3 ARG A 15 -5.303 -3.390 -4.809 1.00 14.14 H new ATOM 0 HG2 ARG A 15 -6.981 -4.421 -6.412 1.00 13.10 H new ATOM 0 HG3 ARG A 15 -7.601 -2.809 -6.711 1.00 13.10 H new ATOM 0 HD2 ARG A 15 -5.665 -2.105 -7.810 1.00 34.21 H new ATOM 0 HD3 ARG A 15 -4.638 -3.252 -6.972 1.00 34.21 H new ATOM 0 HE ARG A 15 -5.122 -4.881 -8.582 1.00 55.55 H new ATOM 0 HH11 ARG A 15 -7.298 -2.117 -8.883 1.00 72.22 H new ATOM 0 HH12 ARG A 15 -7.955 -2.657 -10.432 1.00 72.22 H new ATOM 0 HH21 ARG A 15 -5.970 -5.565 -10.573 1.00 31.33 H new ATOM 0 HH22 ARG A 15 -7.207 -4.599 -11.384 1.00 31.33 H new ATOM 249 N LYS A 16 -5.816 -3.367 -1.986 1.00 20.31 N ATOM 250 CA LYS A 16 -5.290 -2.910 -0.705 1.00 74.43 C ATOM 251 C LYS A 16 -3.842 -3.354 -0.523 1.00 51.01 C ATOM 252 O LYS A 16 -3.426 -4.386 -1.051 1.00 13.30 O ATOM 253 CB LYS A 16 -6.148 -3.446 0.443 1.00 44.01 C ATOM 254 CG LYS A 16 -7.194 -2.462 0.932 1.00 52.35 C ATOM 255 CD LYS A 16 -7.956 -3.004 2.129 1.00 33.45 C ATOM 256 CE LYS A 16 -7.532 -2.319 3.418 1.00 43.03 C ATOM 257 NZ LYS A 16 -8.168 -0.981 3.570 1.00 52.23 N ATOM 0 H LYS A 16 -5.357 -4.198 -2.357 1.00 20.31 H new ATOM 0 HA LYS A 16 -5.322 -1.821 -0.695 1.00 74.43 H new ATOM 0 HB2 LYS A 16 -6.645 -4.360 0.118 1.00 44.01 H new ATOM 0 HB3 LYS A 16 -5.498 -3.716 1.275 1.00 44.01 H new ATOM 0 HG2 LYS A 16 -6.712 -1.522 1.202 1.00 52.35 H new ATOM 0 HG3 LYS A 16 -7.893 -2.242 0.125 1.00 52.35 H new ATOM 0 HD2 LYS A 16 -9.026 -2.862 1.975 1.00 33.45 H new ATOM 0 HD3 LYS A 16 -7.786 -4.077 2.214 1.00 33.45 H new ATOM 0 HE2 LYS A 16 -7.799 -2.947 4.268 1.00 43.03 H new ATOM 0 HE3 LYS A 16 -6.448 -2.209 3.431 1.00 43.03 H new ATOM 0 HZ1 LYS A 16 -7.854 -0.546 4.461 1.00 52.23 H new ATOM 0 HZ2 LYS A 16 -7.893 -0.373 2.772 1.00 52.23 H new ATOM 0 HZ3 LYS A 16 -9.202 -1.088 3.583 1.00 52.23 H new ATOM 271 N CYS A 17 -3.078 -2.568 0.230 1.00 34.50 N ATOM 272 CA CYS A 17 -1.677 -2.880 0.482 1.00 43.34 C ATOM 273 C CYS A 17 -1.469 -3.316 1.929 1.00 2.54 C ATOM 274 O CYS A 17 -1.588 -2.513 2.856 1.00 24.31 O ATOM 275 CB CYS A 17 -0.799 -1.665 0.174 1.00 5.00 C ATOM 276 SG CYS A 17 -0.717 -1.237 -1.594 1.00 20.42 S ATOM 0 H CYS A 17 -3.406 -1.711 0.676 1.00 34.50 H new ATOM 0 HA CYS A 17 -1.391 -3.703 -0.173 1.00 43.34 H new ATOM 0 HB2 CYS A 17 -1.178 -0.806 0.728 1.00 5.00 H new ATOM 0 HB3 CYS A 17 0.210 -1.858 0.537 1.00 5.00 H new ATOM 281 N LYS A 18 -1.159 -4.594 2.118 1.00 22.11 N ATOM 282 CA LYS A 18 -0.934 -5.140 3.452 1.00 72.42 C ATOM 283 C LYS A 18 0.081 -4.298 4.219 1.00 44.01 C ATOM 284 O LYS A 18 1.075 -3.826 3.667 1.00 44.03 O ATOM 285 CB LYS A 18 -0.445 -6.587 3.358 1.00 35.42 C ATOM 286 CG LYS A 18 0.009 -7.164 4.687 1.00 51.53 C ATOM 287 CD LYS A 18 0.836 -8.423 4.496 1.00 24.43 C ATOM 288 CE LYS A 18 0.008 -9.548 3.894 1.00 54.12 C ATOM 289 NZ LYS A 18 0.738 -10.253 2.804 1.00 1.22 N ATOM 0 H LYS A 18 -1.058 -5.272 1.363 1.00 22.11 H new ATOM 0 HA LYS A 18 -1.881 -5.118 3.991 1.00 72.42 H new ATOM 0 HB2 LYS A 18 -1.247 -7.207 2.957 1.00 35.42 H new ATOM 0 HB3 LYS A 18 0.381 -6.637 2.649 1.00 35.42 H new ATOM 0 HG2 LYS A 18 0.596 -6.420 5.226 1.00 51.53 H new ATOM 0 HG3 LYS A 18 -0.862 -7.390 5.303 1.00 51.53 H new ATOM 0 HD2 LYS A 18 1.685 -8.207 3.847 1.00 24.43 H new ATOM 0 HD3 LYS A 18 1.242 -8.742 5.456 1.00 24.43 H new ATOM 0 HE2 LYS A 18 -0.257 -10.262 4.674 1.00 54.12 H new ATOM 0 HE3 LYS A 18 -0.925 -9.143 3.503 1.00 54.12 H new ATOM 0 HZ1 LYS A 18 0.140 -11.012 2.420 1.00 1.22 H new ATOM 0 HZ2 LYS A 18 0.968 -9.578 2.047 1.00 1.22 H new ATOM 0 HZ3 LYS A 18 1.616 -10.662 3.182 1.00 1.22 H new ATOM 303 N PRO A 19 -0.172 -4.107 5.522 1.00 53.23 N ATOM 304 CA PRO A 19 0.709 -3.323 6.392 1.00 5.52 C ATOM 305 C PRO A 19 2.038 -4.024 6.654 1.00 13.40 C ATOM 306 O PRO A 19 2.223 -5.197 6.329 1.00 12.23 O ATOM 307 CB PRO A 19 -0.094 -3.198 7.690 1.00 23.11 C ATOM 308 CG PRO A 19 -1.004 -4.379 7.688 1.00 23.40 C ATOM 309 CD PRO A 19 -1.339 -4.640 6.245 1.00 3.24 C ATOM 0 HA PRO A 19 0.976 -2.365 5.945 1.00 5.52 H new ATOM 0 HB2 PRO A 19 0.560 -3.204 8.562 1.00 23.11 H new ATOM 0 HB3 PRO A 19 -0.657 -2.265 7.719 1.00 23.11 H new ATOM 0 HG2 PRO A 19 -0.520 -5.245 8.139 1.00 23.40 H new ATOM 0 HG3 PRO A 19 -1.905 -4.179 8.268 1.00 23.40 H new ATOM 0 HD2 PRO A 19 -1.480 -5.703 6.051 1.00 3.24 H new ATOM 0 HD3 PRO A 19 -2.259 -4.137 5.949 1.00 3.24 H new ATOM 317 N PRO A 20 2.986 -3.291 7.256 1.00 71.21 N ATOM 318 CA PRO A 20 2.777 -1.893 7.647 1.00 23.32 C ATOM 319 C PRO A 20 2.683 -0.962 6.443 1.00 34.13 C ATOM 320 O PRO A 20 2.365 0.220 6.582 1.00 4.02 O ATOM 321 CB PRO A 20 4.020 -1.568 8.478 1.00 24.11 C ATOM 322 CG PRO A 20 5.064 -2.511 7.985 1.00 12.23 C ATOM 323 CD PRO A 20 4.335 -3.769 7.599 1.00 4.41 C ATOM 0 HA PRO A 20 1.839 -1.756 8.186 1.00 23.32 H new ATOM 0 HB2 PRO A 20 4.327 -0.531 8.342 1.00 24.11 H new ATOM 0 HB3 PRO A 20 3.832 -1.707 9.543 1.00 24.11 H new ATOM 0 HG2 PRO A 20 5.598 -2.092 7.132 1.00 12.23 H new ATOM 0 HG3 PRO A 20 5.806 -2.711 8.758 1.00 12.23 H new ATOM 0 HD2 PRO A 20 4.812 -4.266 6.754 1.00 4.41 H new ATOM 0 HD3 PRO A 20 4.310 -4.487 8.419 1.00 4.41 H new ATOM 331 N LEU A 21 2.960 -1.502 5.260 1.00 44.53 N ATOM 332 CA LEU A 21 2.907 -0.719 4.030 1.00 1.53 C ATOM 333 C LEU A 21 1.687 0.198 4.022 1.00 71.13 C ATOM 334 O LEU A 21 0.601 -0.192 4.448 1.00 11.54 O ATOM 335 CB LEU A 21 2.871 -1.645 2.815 1.00 34.21 C ATOM 336 CG LEU A 21 3.850 -2.820 2.836 1.00 45.44 C ATOM 337 CD1 LEU A 21 3.717 -3.649 1.569 1.00 25.52 C ATOM 338 CD2 LEU A 21 5.278 -2.321 3.002 1.00 21.30 C ATOM 0 H LEU A 21 3.223 -2.478 5.127 1.00 44.53 H new ATOM 0 HA LEU A 21 3.804 -0.101 3.981 1.00 1.53 H new ATOM 0 HB2 LEU A 21 1.861 -2.042 2.716 1.00 34.21 H new ATOM 0 HB3 LEU A 21 3.069 -1.050 1.924 1.00 34.21 H new ATOM 0 HG LEU A 21 3.607 -3.455 3.688 1.00 45.44 H new ATOM 0 HD11 LEU A 21 4.421 -4.480 1.602 1.00 25.52 H new ATOM 0 HD12 LEU A 21 2.701 -4.037 1.493 1.00 25.52 H new ATOM 0 HD13 LEU A 21 3.933 -3.025 0.702 1.00 25.52 H new ATOM 0 HD21 LEU A 21 5.961 -3.170 3.015 1.00 21.30 H new ATOM 0 HD22 LEU A 21 5.532 -1.663 2.171 1.00 21.30 H new ATOM 0 HD23 LEU A 21 5.365 -1.771 3.939 1.00 21.30 H new ATOM 350 N LYS A 22 1.875 1.418 3.531 1.00 14.50 N ATOM 351 CA LYS A 22 0.791 2.390 3.462 1.00 55.51 C ATOM 352 C LYS A 22 0.575 2.865 2.029 1.00 40.22 C ATOM 353 O LYS A 22 1.468 2.756 1.187 1.00 0.23 O ATOM 354 CB LYS A 22 1.092 3.587 4.367 1.00 2.40 C ATOM 355 CG LYS A 22 1.223 3.221 5.836 1.00 60.23 C ATOM 356 CD LYS A 22 -0.124 2.868 6.445 1.00 73.31 C ATOM 357 CE LYS A 22 -0.022 2.674 7.949 1.00 44.04 C ATOM 358 NZ LYS A 22 -1.315 2.235 8.541 1.00 3.15 N ATOM 0 H LYS A 22 2.769 1.757 3.175 1.00 14.50 H new ATOM 0 HA LYS A 22 -0.121 1.903 3.806 1.00 55.51 H new ATOM 0 HB2 LYS A 22 2.016 4.059 4.035 1.00 2.40 H new ATOM 0 HB3 LYS A 22 0.298 4.326 4.255 1.00 2.40 H new ATOM 0 HG2 LYS A 22 1.904 2.376 5.942 1.00 60.23 H new ATOM 0 HG3 LYS A 22 1.663 4.056 6.382 1.00 60.23 H new ATOM 0 HD2 LYS A 22 -0.841 3.659 6.227 1.00 73.31 H new ATOM 0 HD3 LYS A 22 -0.505 1.956 5.985 1.00 73.31 H new ATOM 0 HE2 LYS A 22 0.748 1.934 8.168 1.00 44.04 H new ATOM 0 HE3 LYS A 22 0.292 3.608 8.415 1.00 44.04 H new ATOM 0 HZ1 LYS A 22 -1.203 2.114 9.568 1.00 3.15 H new ATOM 0 HZ2 LYS A 22 -2.044 2.953 8.354 1.00 3.15 H new ATOM 0 HZ3 LYS A 22 -1.603 1.331 8.115 1.00 3.15 H new ATOM 372 N CYS A 23 -0.613 3.394 1.758 1.00 73.12 N ATOM 373 CA CYS A 23 -0.945 3.887 0.426 1.00 31.31 C ATOM 374 C CYS A 23 -0.852 5.409 0.370 1.00 42.45 C ATOM 375 O CYS A 23 -1.109 6.093 1.360 1.00 64.24 O ATOM 376 CB CYS A 23 -2.353 3.436 0.030 1.00 73.15 C ATOM 377 SG CYS A 23 -2.536 1.633 -0.142 1.00 24.32 S ATOM 0 H CYS A 23 -1.362 3.493 2.443 1.00 73.12 H new ATOM 0 HA CYS A 23 -0.225 3.471 -0.279 1.00 31.31 H new ATOM 0 HB2 CYS A 23 -3.061 3.792 0.778 1.00 73.15 H new ATOM 0 HB3 CYS A 23 -2.622 3.909 -0.914 1.00 73.15 H new ATOM 382 N ASN A 24 -0.482 5.932 -0.794 1.00 23.55 N ATOM 383 CA ASN A 24 -0.354 7.372 -0.979 1.00 14.41 C ATOM 384 C ASN A 24 -1.086 7.826 -2.238 1.00 13.40 C ATOM 385 O ASN A 24 -1.856 7.069 -2.829 1.00 33.31 O ATOM 386 CB ASN A 24 1.121 7.768 -1.064 1.00 3.33 C ATOM 387 CG ASN A 24 1.728 7.454 -2.417 1.00 22.15 C ATOM 388 OD1 ASN A 24 1.968 8.350 -3.225 1.00 32.20 O ATOM 389 ND2 ASN A 24 1.979 6.174 -2.670 1.00 54.42 N ATOM 0 H ASN A 24 -0.265 5.380 -1.624 1.00 23.55 H new ATOM 0 HA ASN A 24 -0.807 7.865 -0.118 1.00 14.41 H new ATOM 0 HB2 ASN A 24 1.220 8.835 -0.864 1.00 3.33 H new ATOM 0 HB3 ASN A 24 1.680 7.245 -0.288 1.00 3.33 H new ATOM 0 HD21 ASN A 24 2.387 5.901 -3.564 1.00 54.42 H new ATOM 0 HD22 ASN A 24 1.764 5.464 -1.970 1.00 54.42 H new ATOM 396 N LYS A 25 -0.841 9.068 -2.643 1.00 35.11 N ATOM 397 CA LYS A 25 -1.474 9.624 -3.833 1.00 60.31 C ATOM 398 C LYS A 25 -1.206 8.747 -5.052 1.00 35.45 C ATOM 399 O LYS A 25 -2.011 8.698 -5.983 1.00 2.32 O ATOM 400 CB LYS A 25 -0.965 11.044 -4.092 1.00 64.11 C ATOM 401 CG LYS A 25 0.530 11.115 -4.353 1.00 32.34 C ATOM 402 CD LYS A 25 1.050 12.538 -4.236 1.00 11.23 C ATOM 403 CE LYS A 25 0.896 13.297 -5.545 1.00 3.33 C ATOM 404 NZ LYS A 25 2.071 13.102 -6.440 1.00 0.05 N ATOM 0 H LYS A 25 -0.208 9.709 -2.164 1.00 35.11 H new ATOM 0 HA LYS A 25 -2.550 9.657 -3.659 1.00 60.31 H new ATOM 0 HB2 LYS A 25 -1.495 11.461 -4.948 1.00 64.11 H new ATOM 0 HB3 LYS A 25 -1.206 11.670 -3.233 1.00 64.11 H new ATOM 0 HG2 LYS A 25 1.055 10.475 -3.643 1.00 32.34 H new ATOM 0 HG3 LYS A 25 0.745 10.729 -5.349 1.00 32.34 H new ATOM 0 HD2 LYS A 25 0.510 13.060 -3.446 1.00 11.23 H new ATOM 0 HD3 LYS A 25 2.101 12.520 -3.946 1.00 11.23 H new ATOM 0 HE2 LYS A 25 -0.008 12.963 -6.054 1.00 3.33 H new ATOM 0 HE3 LYS A 25 0.771 14.359 -5.336 1.00 3.33 H new ATOM 0 HZ1 LYS A 25 1.928 13.635 -7.322 1.00 0.05 H new ATOM 0 HZ2 LYS A 25 2.930 13.444 -5.964 1.00 0.05 H new ATOM 0 HZ3 LYS A 25 2.176 12.091 -6.660 1.00 0.05 H new ATOM 418 N ALA A 26 -0.072 8.055 -5.040 1.00 34.21 N ATOM 419 CA ALA A 26 0.299 7.177 -6.143 1.00 74.42 C ATOM 420 C ALA A 26 -0.434 5.843 -6.053 1.00 61.23 C ATOM 421 O ALA A 26 -0.104 4.895 -6.765 1.00 20.51 O ATOM 422 CB ALA A 26 1.804 6.955 -6.158 1.00 4.22 C ATOM 0 H ALA A 26 0.606 8.085 -4.279 1.00 34.21 H new ATOM 0 HA ALA A 26 0.005 7.661 -7.075 1.00 74.42 H new ATOM 0 HB1 ALA A 26 2.067 6.298 -6.987 1.00 4.22 H new ATOM 0 HB2 ALA A 26 2.312 7.912 -6.279 1.00 4.22 H new ATOM 0 HB3 ALA A 26 2.113 6.496 -5.219 1.00 4.22 H new ATOM 428 N GLN A 27 -1.428 5.777 -5.174 1.00 13.12 N ATOM 429 CA GLN A 27 -2.205 4.557 -4.991 1.00 13.51 C ATOM 430 C GLN A 27 -1.319 3.323 -5.107 1.00 65.54 C ATOM 431 O GLN A 27 -1.603 2.413 -5.885 1.00 32.41 O ATOM 432 CB GLN A 27 -3.334 4.487 -6.022 1.00 61.31 C ATOM 433 CG GLN A 27 -2.868 4.723 -7.450 1.00 13.14 C ATOM 434 CD GLN A 27 -4.016 4.752 -8.440 1.00 51.03 C ATOM 435 OE1 GLN A 27 -4.046 3.976 -9.395 1.00 35.22 O ATOM 436 NE2 GLN A 27 -4.968 5.650 -8.217 1.00 52.24 N ATOM 0 H GLN A 27 -1.714 6.553 -4.578 1.00 13.12 H new ATOM 0 HA GLN A 27 -2.636 4.579 -3.990 1.00 13.51 H new ATOM 0 HB2 GLN A 27 -3.811 3.509 -5.961 1.00 61.31 H new ATOM 0 HB3 GLN A 27 -4.093 5.228 -5.769 1.00 61.31 H new ATOM 0 HG2 GLN A 27 -2.326 5.667 -7.500 1.00 13.14 H new ATOM 0 HG3 GLN A 27 -2.168 3.938 -7.734 1.00 13.14 H new ATOM 0 HE21 GLN A 27 -4.903 6.274 -7.412 1.00 52.24 H new ATOM 0 HE22 GLN A 27 -5.765 5.716 -8.850 1.00 52.24 H new ATOM 445 N ILE A 28 -0.242 3.299 -4.327 1.00 34.22 N ATOM 446 CA ILE A 28 0.687 2.176 -4.342 1.00 60.24 C ATOM 447 C ILE A 28 1.142 1.820 -2.931 1.00 34.31 C ATOM 448 O ILE A 28 0.862 2.544 -1.976 1.00 64.32 O ATOM 449 CB ILE A 28 1.925 2.480 -5.207 1.00 52.32 C ATOM 450 CG1 ILE A 28 2.570 3.795 -4.766 1.00 62.54 C ATOM 451 CG2 ILE A 28 1.541 2.539 -6.678 1.00 64.31 C ATOM 452 CD1 ILE A 28 3.972 3.989 -5.302 1.00 23.11 C ATOM 0 H ILE A 28 0.008 4.045 -3.677 1.00 34.22 H new ATOM 0 HA ILE A 28 0.152 1.330 -4.773 1.00 60.24 H new ATOM 0 HB ILE A 28 2.651 1.678 -5.073 1.00 52.32 H new ATOM 0 HG12 ILE A 28 1.945 4.625 -5.095 1.00 62.54 H new ATOM 0 HG13 ILE A 28 2.598 3.830 -3.677 1.00 62.54 H new ATOM 0 HG21 ILE A 28 2.426 2.755 -7.277 1.00 64.31 H new ATOM 0 HG22 ILE A 28 1.121 1.581 -6.983 1.00 64.31 H new ATOM 0 HG23 ILE A 28 0.800 3.324 -6.829 1.00 64.31 H new ATOM 0 HD11 ILE A 28 4.368 4.942 -4.950 1.00 23.11 H new ATOM 0 HD12 ILE A 28 4.611 3.179 -4.951 1.00 23.11 H new ATOM 0 HD13 ILE A 28 3.948 3.987 -6.392 1.00 23.11 H new ATOM 464 N CYS A 29 1.845 0.699 -2.807 1.00 31.41 N ATOM 465 CA CYS A 29 2.340 0.245 -1.514 1.00 45.45 C ATOM 466 C CYS A 29 3.727 0.817 -1.232 1.00 63.44 C ATOM 467 O CYS A 29 4.679 0.559 -1.971 1.00 40.43 O ATOM 468 CB CYS A 29 2.388 -1.282 -1.468 1.00 34.44 C ATOM 469 SG CYS A 29 0.950 -2.094 -2.240 1.00 54.52 S ATOM 0 H CYS A 29 2.085 0.088 -3.588 1.00 31.41 H new ATOM 0 HA CYS A 29 1.654 0.602 -0.746 1.00 45.45 H new ATOM 0 HB2 CYS A 29 3.295 -1.622 -1.967 1.00 34.44 H new ATOM 0 HB3 CYS A 29 2.458 -1.602 -0.428 1.00 34.44 H new ATOM 474 N VAL A 30 3.835 1.592 -0.158 1.00 53.45 N ATOM 475 CA VAL A 30 5.105 2.200 0.223 1.00 22.32 C ATOM 476 C VAL A 30 5.262 2.242 1.738 1.00 14.40 C ATOM 477 O VAL A 30 4.418 2.796 2.444 1.00 51.34 O ATOM 478 CB VAL A 30 5.234 3.630 -0.336 1.00 23.54 C ATOM 479 CG1 VAL A 30 5.356 3.602 -1.852 1.00 12.02 C ATOM 480 CG2 VAL A 30 4.049 4.479 0.097 1.00 14.53 C ATOM 0 H VAL A 30 3.058 1.814 0.464 1.00 53.45 H new ATOM 0 HA VAL A 30 5.893 1.579 -0.204 1.00 22.32 H new ATOM 0 HB VAL A 30 6.141 4.080 0.068 1.00 23.54 H new ATOM 0 HG11 VAL A 30 5.446 4.621 -2.229 1.00 12.02 H new ATOM 0 HG12 VAL A 30 6.240 3.031 -2.135 1.00 12.02 H new ATOM 0 HG13 VAL A 30 4.469 3.134 -2.280 1.00 12.02 H new ATOM 0 HG21 VAL A 30 4.156 5.486 -0.306 1.00 14.53 H new ATOM 0 HG22 VAL A 30 3.127 4.034 -0.277 1.00 14.53 H new ATOM 0 HG23 VAL A 30 4.014 4.526 1.185 1.00 14.53 H new ATOM 490 N ASP A 31 6.345 1.654 2.233 1.00 20.44 N ATOM 491 CA ASP A 31 6.614 1.625 3.666 1.00 13.52 C ATOM 492 C ASP A 31 6.485 3.019 4.270 1.00 4.52 C ATOM 493 O ASP A 31 6.774 4.030 3.630 1.00 60.45 O ATOM 494 CB ASP A 31 8.011 1.066 3.934 1.00 61.51 C ATOM 495 CG ASP A 31 7.990 -0.128 4.867 1.00 12.22 C ATOM 496 OD1 ASP A 31 7.538 -1.209 4.435 1.00 4.24 O ATOM 497 OD2 ASP A 31 8.422 0.018 6.029 1.00 41.44 O ATOM 0 H ASP A 31 7.052 1.190 1.662 1.00 20.44 H new ATOM 0 HA ASP A 31 5.876 0.975 4.136 1.00 13.52 H new ATOM 0 HB2 ASP A 31 8.470 0.776 2.989 1.00 61.51 H new ATOM 0 HB3 ASP A 31 8.635 1.849 4.365 1.00 61.51 H new ATOM 502 N PRO A 32 6.039 3.078 5.534 1.00 24.14 N ATOM 503 CA PRO A 32 5.862 4.343 6.253 1.00 11.42 C ATOM 504 C PRO A 32 7.190 5.012 6.587 1.00 44.01 C ATOM 505 O PRO A 32 7.329 6.229 6.477 1.00 11.13 O ATOM 506 CB PRO A 32 5.137 3.924 7.535 1.00 75.32 C ATOM 507 CG PRO A 32 5.516 2.498 7.736 1.00 24.51 C ATOM 508 CD PRO A 32 5.675 1.914 6.358 1.00 5.05 C ATOM 0 HA PRO A 32 5.317 5.076 5.658 1.00 11.42 H new ATOM 0 HB2 PRO A 32 5.443 4.538 8.382 1.00 75.32 H new ATOM 0 HB3 PRO A 32 4.058 4.036 7.434 1.00 75.32 H new ATOM 0 HG2 PRO A 32 6.443 2.417 8.304 1.00 24.51 H new ATOM 0 HG3 PRO A 32 4.749 1.966 8.299 1.00 24.51 H new ATOM 0 HD2 PRO A 32 6.449 1.147 6.334 1.00 5.05 H new ATOM 0 HD3 PRO A 32 4.753 1.448 6.010 1.00 5.05 H new