USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 149 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 : B 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 GLN : amide:sc= -1.24 K(o=-1.2,f=-0.041) USER MOD Single : B 17 GLN : amide:sc= -3.3 K(o=-3.3,f=-4.3!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -7.24! C(o=-7.2!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.758 -9.360 -1.433 1.00 0.61 N ATOM 81 CA ARG B 7 1.411 -8.948 -0.979 1.00 0.80 C ATOM 82 C ARG B 7 1.116 -7.542 -1.501 1.00 0.65 C ATOM 83 O ARG B 7 -0.009 -7.208 -1.819 1.00 0.56 O ATOM 84 CB ARG B 7 1.495 -8.980 0.549 1.00 1.16 C ATOM 85 CG ARG B 7 0.371 -8.140 1.176 1.00 1.10 C ATOM 86 CD ARG B 7 0.807 -7.671 2.567 1.00 0.92 C ATOM 87 NE ARG B 7 0.652 -6.181 2.550 1.00 0.41 N ATOM 88 CZ ARG B 7 1.525 -5.426 1.934 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.549 -5.954 1.319 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.367 -4.131 1.934 1.00 1.08 N ATOM 0 HA ARG B 7 0.610 -9.592 -1.342 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.424 -10.010 0.900 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.464 -8.599 0.872 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.147 -7.281 0.543 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.543 -8.730 1.248 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.190 -8.121 3.345 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.839 -7.957 2.773 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.142 -5.751 3.024 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.675 -6.966 1.315 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.222 -5.354 0.842 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.568 -3.715 2.412 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.043 -3.535 1.456 1.00 1.08 H new ATOM 104 N ARG B 8 2.128 -6.723 -1.605 1.00 0.68 N ATOM 105 CA ARG B 8 1.925 -5.337 -2.125 1.00 0.67 C ATOM 106 C ARG B 8 1.245 -5.414 -3.475 1.00 0.48 C ATOM 107 O ARG B 8 0.332 -4.665 -3.765 1.00 0.50 O ATOM 108 CB ARG B 8 3.330 -4.751 -2.262 1.00 0.77 C ATOM 109 CG ARG B 8 3.269 -3.225 -2.184 1.00 0.73 C ATOM 110 CD ARG B 8 3.121 -2.786 -0.725 1.00 0.73 C ATOM 111 NE ARG B 8 4.275 -3.407 -0.008 1.00 0.85 N ATOM 112 CZ ARG B 8 5.489 -2.935 -0.155 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.718 -1.909 -0.933 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.480 -3.495 0.482 1.00 1.16 N ATOM 0 H ARG B 8 3.089 -6.953 -1.352 1.00 0.68 H new ATOM 0 HA ARG B 8 1.302 -4.725 -1.473 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.973 -5.138 -1.472 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.770 -5.058 -3.211 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.173 -2.793 -2.613 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.429 -2.855 -2.772 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.142 -1.700 -0.637 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.172 -3.122 -0.308 1.00 0.73 H new ATOM 0 HE ARG B 8 4.116 -4.208 0.603 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.947 -1.467 -1.434 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.667 -1.551 -1.039 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.308 -4.295 1.090 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.427 -3.132 0.372 1.00 1.16 H new ATOM 128 N GLU B 9 1.644 -6.345 -4.288 1.00 0.38 N ATOM 129 CA GLU B 9 0.964 -6.494 -5.599 1.00 0.34 C ATOM 130 C GLU B 9 -0.491 -6.829 -5.314 1.00 0.31 C ATOM 131 O GLU B 9 -1.395 -6.418 -6.015 1.00 0.34 O ATOM 132 CB GLU B 9 1.675 -7.643 -6.320 1.00 0.40 C ATOM 133 CG GLU B 9 3.178 -7.356 -6.391 1.00 0.59 C ATOM 134 CD GLU B 9 3.731 -7.850 -7.731 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.312 -8.909 -8.167 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.563 -7.160 -8.296 1.00 1.88 O ATOM 0 H GLU B 9 2.402 -7.002 -4.106 1.00 0.38 H new ATOM 0 HA GLU B 9 1.000 -5.597 -6.217 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.498 -8.581 -5.793 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.270 -7.761 -7.325 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.360 -6.287 -6.283 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.693 -7.852 -5.568 1.00 0.59 H new ATOM 143 N ARG B 10 -0.716 -7.528 -4.237 1.00 0.31 N ATOM 144 CA ARG B 10 -2.100 -7.847 -3.831 1.00 0.38 C ATOM 145 C ARG B 10 -2.716 -6.593 -3.219 1.00 0.35 C ATOM 146 O ARG B 10 -3.919 -6.482 -3.086 1.00 0.40 O ATOM 147 CB ARG B 10 -1.974 -8.958 -2.784 1.00 0.46 C ATOM 148 CG ARG B 10 -2.559 -10.256 -3.337 1.00 0.73 C ATOM 149 CD ARG B 10 -2.031 -11.441 -2.521 1.00 0.67 C ATOM 150 NE ARG B 10 -3.143 -12.435 -2.513 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.145 -13.430 -1.657 1.00 2.12 C ATOM 152 NH1 ARG B 10 -2.173 -13.571 -0.791 1.00 2.20 N ATOM 153 NH2 ARG B 10 -4.127 -14.288 -1.668 1.00 3.14 N ATOM 0 H ARG B 10 0.010 -7.892 -3.620 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.730 -8.167 -4.661 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.927 -9.104 -2.519 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.497 -8.672 -1.871 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.648 -10.225 -3.292 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.287 -10.373 -4.386 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.131 -11.860 -2.972 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.768 -11.136 -1.508 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.909 -12.341 -3.179 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.402 -12.903 -0.776 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -2.187 -14.349 -0.131 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -4.888 -14.184 -2.339 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -4.134 -15.063 -1.005 1.00 3.14 H new ATOM 167 N ARG B 11 -1.895 -5.633 -2.862 1.00 0.29 N ATOM 168 CA ARG B 11 -2.444 -4.383 -2.284 1.00 0.29 C ATOM 169 C ARG B 11 -2.730 -3.382 -3.394 1.00 0.24 C ATOM 170 O ARG B 11 -3.200 -2.297 -3.134 1.00 0.25 O ATOM 171 CB ARG B 11 -1.374 -3.828 -1.349 1.00 0.32 C ATOM 172 CG ARG B 11 -1.166 -4.756 -0.144 1.00 0.41 C ATOM 173 CD ARG B 11 -2.504 -5.033 0.557 1.00 0.55 C ATOM 174 NE ARG B 11 -2.650 -6.520 0.529 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.761 -7.092 0.926 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.767 -6.374 1.355 1.00 3.24 N ATOM 177 NH2 ARG B 11 -3.864 -8.392 0.894 1.00 1.76 N ATOM 0 H ARG B 11 -0.879 -5.668 -2.948 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.376 -4.571 -1.750 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.435 -3.713 -1.891 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.666 -2.836 -1.003 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.720 -5.694 -0.473 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.468 -4.300 0.558 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.500 -4.655 1.579 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.330 -4.545 0.040 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.877 -7.096 0.197 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.692 -5.357 1.383 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.626 -6.831 1.661 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.083 -8.957 0.562 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.726 -8.843 1.202 1.00 1.76 H new ATOM 191 N ALA B 12 -2.473 -3.729 -4.633 1.00 0.24 N ATOM 192 CA ALA B 12 -2.778 -2.764 -5.733 1.00 0.28 C ATOM 193 C ALA B 12 -4.238 -2.336 -5.596 1.00 0.31 C ATOM 194 O ALA B 12 -4.620 -1.247 -5.972 1.00 0.33 O ATOM 195 CB ALA B 12 -2.553 -3.540 -7.031 1.00 0.34 C ATOM 0 H ALA B 12 -2.073 -4.621 -4.925 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.158 -1.868 -5.709 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.759 -2.892 -7.883 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.519 -3.881 -7.076 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.221 -4.401 -7.061 1.00 0.34 H new ATOM 201 N GLU B 13 -5.047 -3.186 -5.011 1.00 0.34 N ATOM 202 CA GLU B 13 -6.470 -2.830 -4.794 1.00 0.41 C ATOM 203 C GLU B 13 -6.543 -1.853 -3.625 1.00 0.38 C ATOM 204 O GLU B 13 -7.365 -0.962 -3.603 1.00 0.42 O ATOM 205 CB GLU B 13 -7.178 -4.144 -4.463 1.00 0.48 C ATOM 206 CG GLU B 13 -7.066 -5.102 -5.654 1.00 0.52 C ATOM 207 CD GLU B 13 -8.452 -5.646 -6.008 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.994 -6.395 -5.212 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.948 -5.302 -7.068 1.00 1.18 O ATOM 0 H GLU B 13 -4.776 -4.111 -4.677 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.934 -2.356 -5.659 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.732 -4.596 -3.577 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.226 -3.956 -4.232 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.638 -4.583 -6.512 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.393 -5.924 -5.410 1.00 0.52 H new ATOM 216 N LYS B 14 -5.654 -1.987 -2.671 1.00 0.33 N ATOM 217 CA LYS B 14 -5.639 -1.032 -1.532 1.00 0.33 C ATOM 218 C LYS B 14 -4.943 0.239 -2.013 1.00 0.28 C ATOM 219 O LYS B 14 -5.311 1.347 -1.676 1.00 0.30 O ATOM 220 CB LYS B 14 -4.816 -1.722 -0.438 1.00 0.31 C ATOM 221 CG LYS B 14 -5.519 -3.007 0.010 1.00 0.38 C ATOM 222 CD LYS B 14 -6.780 -2.656 0.802 1.00 1.23 C ATOM 223 CE LYS B 14 -7.821 -3.763 0.617 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.978 -3.347 1.457 1.00 1.83 N ATOM 0 H LYS B 14 -4.942 -2.716 -2.636 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.630 -0.770 -1.161 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.819 -1.954 -0.812 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.689 -1.051 0.412 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.780 -3.612 -0.858 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.847 -3.605 0.625 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.539 -2.541 1.859 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.183 -1.702 0.462 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.109 -3.863 -0.430 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.430 -4.730 0.934 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.734 -4.057 1.382 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.676 -3.266 2.449 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.333 -2.427 1.127 1.00 1.83 H new ATOM 238 N GLN B 15 -3.941 0.057 -2.827 1.00 0.25 N ATOM 239 CA GLN B 15 -3.182 1.196 -3.398 1.00 0.24 C ATOM 240 C GLN B 15 -4.062 1.953 -4.387 1.00 0.28 C ATOM 241 O GLN B 15 -4.204 3.153 -4.309 1.00 0.28 O ATOM 242 CB GLN B 15 -2.004 0.528 -4.120 1.00 0.24 C ATOM 243 CG GLN B 15 -0.718 0.777 -3.341 1.00 0.25 C ATOM 244 CD GLN B 15 0.252 -0.377 -3.591 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.267 -0.207 -4.235 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.025 -1.554 -3.101 1.00 0.33 N ATOM 0 H GLN B 15 -3.611 -0.861 -3.126 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.854 1.917 -2.649 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.182 -0.543 -4.214 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.911 0.926 -5.131 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.268 1.720 -3.651 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.934 0.862 -2.276 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.879 -1.693 -2.560 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.612 -2.335 -3.259 1.00 0.33 H new ATOM 255 N ALA B 16 -4.659 1.259 -5.310 1.00 0.35 N ATOM 256 CA ALA B 16 -5.541 1.947 -6.299 1.00 0.41 C ATOM 257 C ALA B 16 -6.762 2.520 -5.583 1.00 0.40 C ATOM 258 O ALA B 16 -7.350 3.488 -6.026 1.00 0.43 O ATOM 259 CB ALA B 16 -5.952 0.868 -7.301 1.00 0.48 C ATOM 0 H ALA B 16 -4.578 0.249 -5.426 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.040 2.777 -6.798 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.603 1.304 -8.059 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.063 0.458 -7.779 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.484 0.072 -6.780 1.00 0.48 H new ATOM 265 N GLN B 17 -7.133 1.955 -4.462 1.00 0.40 N ATOM 266 CA GLN B 17 -8.295 2.509 -3.714 1.00 0.42 C ATOM 267 C GLN B 17 -7.808 3.735 -2.965 1.00 0.37 C ATOM 268 O GLN B 17 -8.466 4.755 -2.901 1.00 0.40 O ATOM 269 CB GLN B 17 -8.716 1.409 -2.737 1.00 0.45 C ATOM 270 CG GLN B 17 -9.929 0.638 -3.282 1.00 0.53 C ATOM 271 CD GLN B 17 -9.789 0.400 -4.791 1.00 0.66 C ATOM 272 OE1 GLN B 17 -8.712 0.133 -5.283 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.846 0.488 -5.552 1.00 1.33 N ATOM 0 H GLN B 17 -6.685 1.143 -4.038 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.132 2.795 -4.352 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.885 0.723 -2.574 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -8.962 1.848 -1.770 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.021 -0.317 -2.765 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -10.842 1.198 -3.081 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.753 0.712 -5.142 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.765 0.333 -6.557 1.00 1.33 H new ATOM 282 N TRP B 18 -6.628 3.638 -2.429 1.00 0.32 N ATOM 283 CA TRP B 18 -6.032 4.787 -1.709 1.00 0.30 C ATOM 284 C TRP B 18 -5.639 5.853 -2.725 1.00 0.31 C ATOM 285 O TRP B 18 -5.942 7.020 -2.579 1.00 0.35 O ATOM 286 CB TRP B 18 -4.775 4.228 -1.049 1.00 0.25 C ATOM 287 CG TRP B 18 -4.003 5.361 -0.459 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.055 5.782 0.821 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.069 6.230 -1.133 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.213 6.876 0.959 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.577 7.178 -0.219 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.610 6.275 -2.444 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.654 8.146 -0.604 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.687 7.231 -2.836 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.208 8.165 -1.926 1.00 0.38 C ATOM 0 H TRP B 18 -6.046 2.801 -2.460 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.715 5.232 -0.985 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.042 3.509 -0.275 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.167 3.697 -1.782 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.652 5.342 1.606 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.083 7.392 1.829 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.976 5.558 -3.164 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.289 8.871 0.109 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.337 7.250 -3.858 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.490 8.907 -2.242 1.00 0.38 H new ATOM 306 N LYS B 19 -4.959 5.439 -3.753 1.00 0.30 N ATOM 307 CA LYS B 19 -4.519 6.392 -4.806 1.00 0.37 C ATOM 308 C LYS B 19 -5.749 7.055 -5.387 1.00 0.46 C ATOM 309 O LYS B 19 -5.744 8.221 -5.732 1.00 0.70 O ATOM 310 CB LYS B 19 -3.813 5.545 -5.867 1.00 0.40 C ATOM 311 CG LYS B 19 -2.404 5.169 -5.402 1.00 0.49 C ATOM 312 CD LYS B 19 -1.580 4.680 -6.599 1.00 0.96 C ATOM 313 CE LYS B 19 -1.522 3.149 -6.595 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.080 2.817 -6.421 1.00 1.92 N ATOM 0 H LYS B 19 -4.686 4.469 -3.911 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.854 7.168 -4.427 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.391 4.642 -6.063 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.757 6.098 -6.805 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.920 6.031 -4.942 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.457 4.390 -4.642 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -2.026 5.034 -7.529 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.572 5.092 -6.551 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -2.123 2.734 -5.786 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -1.912 2.737 -7.526 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.039 1.784 -6.409 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.466 3.219 -7.209 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.262 3.216 -5.524 1.00 1.92 H new ATOM 328 N ALA B 20 -6.815 6.314 -5.481 1.00 0.44 N ATOM 329 CA ALA B 20 -8.060 6.898 -6.023 1.00 0.52 C ATOM 330 C ALA B 20 -8.530 8.027 -5.107 1.00 0.56 C ATOM 331 O ALA B 20 -9.158 8.974 -5.541 1.00 0.74 O ATOM 332 CB ALA B 20 -9.075 5.761 -6.034 1.00 0.55 C ATOM 0 H ALA B 20 -6.874 5.334 -5.206 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.924 7.316 -7.020 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -10.025 6.125 -6.426 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.708 4.952 -6.666 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.219 5.392 -5.019 1.00 0.55 H new ATOM 338 N ALA B 21 -8.222 7.933 -3.838 1.00 0.54 N ATOM 339 CA ALA B 21 -8.641 9.001 -2.889 1.00 0.66 C ATOM 340 C ALA B 21 -7.418 9.656 -2.258 1.00 0.73 C ATOM 341 O ALA B 21 -7.466 10.178 -1.162 1.00 0.99 O ATOM 342 CB ALA B 21 -9.491 8.297 -1.833 1.00 0.71 C ATOM 0 H ALA B 21 -7.699 7.163 -3.421 1.00 0.54 H new ATOM 0 HA ALA B 21 -9.200 9.794 -3.385 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.835 9.025 -1.098 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.352 7.829 -2.311 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.893 7.534 -1.335 1.00 0.71 H new ATOM 348 N ASN B 22 -6.335 9.653 -2.971 1.00 0.73 N ATOM 349 CA ASN B 22 -5.086 10.296 -2.464 1.00 0.88 C ATOM 350 C ASN B 22 -4.187 10.711 -3.630 1.00 1.08 C ATOM 351 O ASN B 22 -3.006 10.428 -3.628 1.00 0.00 O ATOM 352 CB ASN B 22 -4.379 9.256 -1.603 1.00 0.93 C ATOM 353 CG ASN B 22 -5.198 9.001 -0.340 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.414 9.895 0.453 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.659 7.809 -0.124 1.00 0.94 N ATOM 0 H ASN B 22 -6.254 9.229 -3.895 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.316 11.194 -1.891 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.255 8.329 -2.162 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.381 9.605 -1.338 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.206 7.618 0.715 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.475 7.062 -0.793 1.00 0.94 H new ATOM 362 N PRO B 23 -4.770 11.399 -4.575 1.00 0.00 N ATOM 363 CA PRO B 23 -4.002 11.887 -5.733 1.00 0.00 C ATOM 364 C PRO B 23 -3.083 12.987 -5.224 1.00 0.00 C ATOM 365 O PRO B 23 -2.009 13.218 -5.738 1.00 0.00 O ATOM 366 CB PRO B 23 -5.068 12.423 -6.684 1.00 0.00 C ATOM 367 CG PRO B 23 -6.229 12.749 -5.805 1.00 0.00 C ATOM 368 CD PRO B 23 -6.169 11.795 -4.641 1.00 0.00 C ATOM 0 HA PRO B 23 -3.384 11.141 -6.233 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.715 13.305 -7.218 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -5.337 11.682 -7.436 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -6.177 13.782 -5.462 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -7.168 12.640 -6.347 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.491 12.274 -3.716 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.819 10.934 -4.798 1.00 0.00 H new