USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=2 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 :FLIP amide:sc= -0.219 F(o=-1.6,f=-0.22) USER MOD Single : B 17 GLN : amide:sc= -0.138 K(o=-0.14,f=-2.2!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.62! C(o=-6.9!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.849 -9.039 -1.247 1.00 0.61 N ATOM 81 CA ARG B 7 1.501 -8.660 -0.769 1.00 0.80 C ATOM 82 C ARG B 7 1.112 -7.315 -1.381 1.00 0.65 C ATOM 83 O ARG B 7 -0.035 -7.066 -1.688 1.00 0.56 O ATOM 84 CB ARG B 7 1.615 -8.564 0.753 1.00 1.16 C ATOM 85 CG ARG B 7 0.337 -7.944 1.330 1.00 1.10 C ATOM 86 CD ARG B 7 0.598 -7.489 2.763 1.00 0.92 C ATOM 87 NE ARG B 7 -0.341 -6.355 2.996 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.620 -6.579 3.180 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.094 -7.800 3.156 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.428 -5.578 3.385 1.00 1.61 N ATOM 0 HA ARG B 7 0.734 -9.380 -1.054 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.774 -9.555 1.178 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.479 -7.958 1.025 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.022 -7.098 0.719 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.475 -8.671 1.310 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.420 -8.298 3.471 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.634 -7.175 2.893 1.00 0.92 H new ATOM 0 HE ARG B 7 0.013 -5.399 3.012 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.467 -8.588 2.993 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.090 -7.963 3.300 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.065 -4.625 3.402 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.424 -5.747 3.529 1.00 1.61 H new ATOM 104 N ARG B 8 2.076 -6.453 -1.572 1.00 0.68 N ATOM 105 CA ARG B 8 1.786 -5.122 -2.180 1.00 0.67 C ATOM 106 C ARG B 8 1.080 -5.327 -3.506 1.00 0.48 C ATOM 107 O ARG B 8 0.129 -4.639 -3.827 1.00 0.50 O ATOM 108 CB ARG B 8 3.161 -4.480 -2.383 1.00 0.77 C ATOM 109 CG ARG B 8 3.111 -2.982 -2.046 1.00 0.73 C ATOM 110 CD ARG B 8 2.532 -2.748 -0.637 1.00 0.73 C ATOM 111 NE ARG B 8 2.935 -3.929 0.188 1.00 0.85 N ATOM 112 CZ ARG B 8 2.306 -4.212 1.301 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.316 -3.472 1.720 1.00 1.16 N ATOM 114 NH2 ARG B 8 2.672 -5.245 2.000 1.00 1.43 N ATOM 0 H ARG B 8 3.054 -6.614 -1.332 1.00 0.68 H new ATOM 0 HA ARG B 8 1.141 -4.496 -1.563 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.897 -4.976 -1.751 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.483 -4.616 -3.415 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.114 -2.559 -2.105 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.502 -2.460 -2.784 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.919 -1.824 -0.207 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.447 -2.653 -0.674 1.00 0.73 H new ATOM 0 HE ARG B 8 3.708 -4.520 -0.120 1.00 0.85 H new ATOM 0 HH11 ARG B 8 1.022 -2.659 1.178 1.00 1.16 H new ATOM 0 HH12 ARG B 8 0.836 -3.706 2.589 1.00 1.16 H new ATOM 0 HH21 ARG B 8 3.445 -5.829 1.680 1.00 1.43 H new ATOM 0 HH22 ARG B 8 2.187 -5.471 2.868 1.00 1.43 H new ATOM 128 N GLU B 9 1.500 -6.299 -4.258 1.00 0.38 N ATOM 129 CA GLU B 9 0.799 -6.572 -5.539 1.00 0.34 C ATOM 130 C GLU B 9 -0.640 -6.932 -5.200 1.00 0.31 C ATOM 131 O GLU B 9 -1.568 -6.602 -5.912 1.00 0.34 O ATOM 132 CB GLU B 9 1.534 -7.750 -6.181 1.00 0.40 C ATOM 133 CG GLU B 9 2.985 -7.355 -6.476 1.00 0.59 C ATOM 134 CD GLU B 9 3.288 -7.580 -7.958 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.776 -6.826 -8.769 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.028 -8.504 -8.258 1.00 1.88 O ATOM 0 H GLU B 9 2.288 -6.910 -4.046 1.00 0.38 H new ATOM 0 HA GLU B 9 0.792 -5.724 -6.224 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.510 -8.613 -5.515 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.033 -8.045 -7.103 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.148 -6.309 -6.216 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.665 -7.945 -5.862 1.00 0.59 H new ATOM 143 N ARG B 10 -0.823 -7.561 -4.073 1.00 0.31 N ATOM 144 CA ARG B 10 -2.192 -7.898 -3.624 1.00 0.38 C ATOM 145 C ARG B 10 -2.837 -6.632 -3.075 1.00 0.35 C ATOM 146 O ARG B 10 -4.039 -6.560 -2.902 1.00 0.40 O ATOM 147 CB ARG B 10 -2.014 -8.941 -2.519 1.00 0.46 C ATOM 148 CG ARG B 10 -2.610 -10.275 -2.973 1.00 0.73 C ATOM 149 CD ARG B 10 -1.994 -11.412 -2.156 1.00 0.67 C ATOM 150 NE ARG B 10 -2.873 -12.591 -2.410 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.812 -13.241 -3.549 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.978 -12.872 -4.487 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.592 -14.268 -3.746 1.00 3.14 N ATOM 0 H ARG B 10 -0.076 -7.855 -3.444 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.825 -8.284 -4.422 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.956 -9.064 -2.288 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.503 -8.605 -1.605 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.692 -10.265 -2.844 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.417 -10.429 -4.035 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.968 -11.610 -2.467 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.963 -11.164 -1.095 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.529 -12.895 -1.690 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.365 -12.070 -4.338 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -1.941 -13.386 -5.367 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -4.243 -14.561 -3.018 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.550 -14.778 -4.628 1.00 3.14 H new ATOM 167 N ARG B 11 -2.045 -5.620 -2.818 1.00 0.29 N ATOM 168 CA ARG B 11 -2.621 -4.358 -2.305 1.00 0.29 C ATOM 169 C ARG B 11 -2.885 -3.400 -3.458 1.00 0.24 C ATOM 170 O ARG B 11 -3.335 -2.297 -3.248 1.00 0.25 O ATOM 171 CB ARG B 11 -1.575 -3.767 -1.364 1.00 0.32 C ATOM 172 CG ARG B 11 -1.373 -4.681 -0.145 1.00 0.41 C ATOM 173 CD ARG B 11 -2.715 -4.923 0.555 1.00 0.55 C ATOM 174 NE ARG B 11 -2.812 -6.408 0.676 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.919 -6.975 1.090 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.963 -6.253 1.406 1.00 3.24 N ATOM 177 NH2 ARG B 11 -3.981 -8.275 1.189 1.00 1.76 N ATOM 0 H ARG B 11 -1.033 -5.621 -2.943 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.568 -4.530 -1.793 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.630 -3.642 -1.893 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.890 -2.777 -1.036 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.941 -5.631 -0.460 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.668 -4.225 0.550 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.745 -4.442 1.533 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.544 -4.517 -0.025 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.008 -6.988 0.434 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.922 -5.237 1.332 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.818 -6.706 1.727 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.171 -8.844 0.945 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.840 -8.722 1.511 1.00 1.76 H new ATOM 191 N ALA B 12 -2.636 -3.810 -4.679 1.00 0.24 N ATOM 192 CA ALA B 12 -2.920 -2.893 -5.823 1.00 0.28 C ATOM 193 C ALA B 12 -4.377 -2.444 -5.722 1.00 0.31 C ATOM 194 O ALA B 12 -4.744 -1.370 -6.155 1.00 0.33 O ATOM 195 CB ALA B 12 -2.690 -3.726 -7.083 1.00 0.34 C ATOM 0 H ALA B 12 -2.255 -4.723 -4.928 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.290 -2.003 -5.831 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.881 -3.113 -7.964 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.659 -4.079 -7.103 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.366 -4.581 -7.082 1.00 0.34 H new ATOM 201 N GLU B 13 -5.200 -3.257 -5.109 1.00 0.34 N ATOM 202 CA GLU B 13 -6.623 -2.879 -4.926 1.00 0.41 C ATOM 203 C GLU B 13 -6.704 -1.855 -3.798 1.00 0.38 C ATOM 204 O GLU B 13 -7.512 -0.949 -3.826 1.00 0.42 O ATOM 205 CB GLU B 13 -7.345 -4.172 -4.548 1.00 0.48 C ATOM 206 CG GLU B 13 -7.667 -4.966 -5.816 1.00 0.52 C ATOM 207 CD GLU B 13 -7.928 -6.429 -5.451 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.868 -6.676 -4.714 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.184 -7.276 -5.916 1.00 1.15 O ATOM 0 H GLU B 13 -4.941 -4.167 -4.728 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.070 -2.436 -5.816 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.721 -4.768 -3.882 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.263 -3.944 -4.006 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.541 -4.542 -6.311 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.838 -4.898 -6.520 1.00 0.52 H new ATOM 216 N LYS B 14 -5.837 -1.969 -2.822 1.00 0.33 N ATOM 217 CA LYS B 14 -5.832 -0.974 -1.718 1.00 0.33 C ATOM 218 C LYS B 14 -5.109 0.270 -2.227 1.00 0.28 C ATOM 219 O LYS B 14 -5.458 1.394 -1.924 1.00 0.30 O ATOM 220 CB LYS B 14 -5.049 -1.639 -0.583 1.00 0.31 C ATOM 221 CG LYS B 14 -5.792 -2.885 -0.098 1.00 0.38 C ATOM 222 CD LYS B 14 -6.915 -2.474 0.860 1.00 1.23 C ATOM 223 CE LYS B 14 -6.981 -3.464 2.026 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.312 -3.228 2.653 1.00 1.83 N ATOM 0 H LYS B 14 -5.137 -2.707 -2.747 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.826 -0.682 -1.379 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.052 -1.911 -0.928 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.921 -0.938 0.241 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.206 -3.428 -0.948 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.100 -3.560 0.405 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.737 -1.466 1.235 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.868 -2.454 0.332 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.885 -4.492 1.677 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.173 -3.292 2.737 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.433 -3.870 3.462 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.372 -2.243 2.981 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.061 -3.406 1.954 1.00 1.83 H new ATOM 238 N GLN B 15 -4.107 0.046 -3.026 1.00 0.25 N ATOM 239 CA GLN B 15 -3.321 1.153 -3.624 1.00 0.24 C ATOM 240 C GLN B 15 -4.156 1.868 -4.676 1.00 0.28 C ATOM 241 O GLN B 15 -4.273 3.071 -4.675 1.00 0.28 O ATOM 242 CB GLN B 15 -2.130 0.446 -4.279 1.00 0.24 C ATOM 243 CG GLN B 15 -0.863 0.725 -3.480 1.00 0.25 C ATOM 244 CD GLN B 15 0.102 -0.449 -3.643 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.200 -1.594 -3.097 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.133 -0.324 -4.271 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.793 -0.886 -3.296 1.00 0.25 H new ATOM 0 HA GLN B 15 -3.014 1.904 -2.896 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.313 -0.628 -4.325 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -2.008 0.793 -5.305 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.395 1.647 -3.827 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.107 0.868 -2.427 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.365 0.573 -4.696 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.767 -1.116 -4.373 1.00 0.33 H new ATOM 255 N ALA B 16 -4.741 1.134 -5.575 1.00 0.35 N ATOM 256 CA ALA B 16 -5.575 1.781 -6.628 1.00 0.41 C ATOM 257 C ALA B 16 -6.795 2.432 -5.984 1.00 0.40 C ATOM 258 O ALA B 16 -7.317 3.412 -6.478 1.00 0.43 O ATOM 259 CB ALA B 16 -5.990 0.653 -7.573 1.00 0.48 C ATOM 0 H ALA B 16 -4.680 0.117 -5.629 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.038 2.563 -7.164 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.608 1.058 -8.374 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.100 0.190 -8.000 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.558 -0.095 -7.020 1.00 0.48 H new ATOM 265 N GLN B 17 -7.239 1.917 -4.867 1.00 0.40 N ATOM 266 CA GLN B 17 -8.406 2.546 -4.191 1.00 0.42 C ATOM 267 C GLN B 17 -7.907 3.776 -3.448 1.00 0.37 C ATOM 268 O GLN B 17 -8.560 4.800 -3.392 1.00 0.40 O ATOM 269 CB GLN B 17 -8.931 1.493 -3.217 1.00 0.45 C ATOM 270 CG GLN B 17 -9.909 0.569 -3.944 1.00 0.53 C ATOM 271 CD GLN B 17 -11.236 1.298 -4.163 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.509 2.296 -3.524 1.00 1.06 O ATOM 273 NE2 GLN B 17 -12.081 0.841 -5.046 1.00 1.33 N ATOM 0 H GLN B 17 -6.848 1.098 -4.400 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.193 2.857 -4.879 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.102 0.914 -2.809 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.428 1.976 -2.375 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.490 0.260 -4.901 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -10.072 -0.337 -3.360 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.854 0.004 -5.583 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.968 1.321 -5.199 1.00 1.33 H new ATOM 282 N TRP B 18 -6.726 3.681 -2.911 1.00 0.32 N ATOM 283 CA TRP B 18 -6.129 4.835 -2.198 1.00 0.30 C ATOM 284 C TRP B 18 -5.628 5.838 -3.230 1.00 0.31 C ATOM 285 O TRP B 18 -5.875 7.024 -3.148 1.00 0.35 O ATOM 286 CB TRP B 18 -4.940 4.254 -1.435 1.00 0.25 C ATOM 287 CG TRP B 18 -4.147 5.376 -0.851 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.240 5.851 0.407 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.139 6.171 -1.510 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.354 6.911 0.545 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.646 7.133 -0.610 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.613 6.139 -2.794 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.659 8.039 -0.987 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.627 7.031 -3.179 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.148 7.981 -2.285 1.00 0.38 C ATOM 0 H TRP B 18 -6.144 2.843 -2.937 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.835 5.337 -1.537 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.288 3.587 -0.646 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.317 3.660 -2.103 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.894 5.471 1.178 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.243 7.457 1.399 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.978 5.409 -3.502 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.294 8.775 -0.286 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.227 6.988 -4.181 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.380 8.675 -2.594 1.00 0.38 H new ATOM 306 N LYS B 19 -4.921 5.344 -4.202 1.00 0.30 N ATOM 307 CA LYS B 19 -4.377 6.223 -5.268 1.00 0.37 C ATOM 308 C LYS B 19 -5.534 6.928 -5.941 1.00 0.46 C ATOM 309 O LYS B 19 -5.441 8.073 -6.336 1.00 0.70 O ATOM 310 CB LYS B 19 -3.673 5.287 -6.255 1.00 0.40 C ATOM 311 CG LYS B 19 -2.331 4.815 -5.689 1.00 0.49 C ATOM 312 CD LYS B 19 -1.610 3.962 -6.735 1.00 0.96 C ATOM 313 CE LYS B 19 -0.857 4.872 -7.706 1.00 1.30 C ATOM 314 NZ LYS B 19 0.404 4.144 -8.017 1.00 1.92 N ATOM 0 H LYS B 19 -4.694 4.355 -4.305 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.689 6.978 -4.888 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.308 4.426 -6.464 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.513 5.803 -7.202 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.716 5.673 -5.417 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.491 4.236 -4.779 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.915 3.280 -6.246 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -2.329 3.349 -7.278 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.440 5.055 -8.609 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.651 5.844 -7.257 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.975 4.707 -8.679 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.941 3.990 -7.140 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.177 3.226 -8.449 1.00 1.92 H new ATOM 328 N ALA B 20 -6.637 6.245 -6.060 1.00 0.44 N ATOM 329 CA ALA B 20 -7.815 6.875 -6.691 1.00 0.52 C ATOM 330 C ALA B 20 -8.257 8.079 -5.861 1.00 0.56 C ATOM 331 O ALA B 20 -8.800 9.038 -6.375 1.00 0.74 O ATOM 332 CB ALA B 20 -8.900 5.807 -6.696 1.00 0.55 C ATOM 0 H ALA B 20 -6.768 5.283 -5.748 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.602 7.229 -7.699 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.805 6.209 -7.152 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.558 4.944 -7.268 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.115 5.502 -5.672 1.00 0.55 H new ATOM 338 N ALA B 21 -8.026 8.032 -4.575 1.00 0.54 N ATOM 339 CA ALA B 21 -8.427 9.171 -3.702 1.00 0.66 C ATOM 340 C ALA B 21 -7.203 9.785 -3.035 1.00 0.73 C ATOM 341 O ALA B 21 -7.282 10.367 -1.972 1.00 0.99 O ATOM 342 CB ALA B 21 -9.372 8.573 -2.664 1.00 0.71 C ATOM 0 H ALA B 21 -7.577 7.253 -4.093 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.908 9.970 -4.267 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.709 9.356 -1.985 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.234 8.133 -3.167 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.850 7.802 -2.098 1.00 0.71 H new ATOM 348 N ASN B 22 -6.082 9.674 -3.677 1.00 0.73 N ATOM 349 CA ASN B 22 -4.829 10.265 -3.121 1.00 0.88 C ATOM 350 C ASN B 22 -3.831 10.566 -4.242 1.00 1.08 C ATOM 351 O ASN B 22 -2.674 10.205 -4.154 1.00 0.00 O ATOM 352 CB ASN B 22 -4.250 9.226 -2.168 1.00 0.93 C ATOM 353 CG ASN B 22 -5.167 9.078 -0.958 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.705 7.923 -0.716 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.395 10.023 -0.228 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.973 9.196 -4.571 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.034 11.205 -2.609 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.145 8.268 -2.678 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.253 9.527 -1.847 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.971 10.930 -0.421 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.011 9.909 0.577 1.00 0.94 H new ATOM 362 N PRO B 23 -4.305 11.252 -5.247 1.00 0.00 N ATOM 363 CA PRO B 23 -3.436 11.639 -6.372 1.00 0.00 C ATOM 364 C PRO B 23 -2.474 12.698 -5.852 1.00 0.00 C ATOM 365 O PRO B 23 -1.356 12.831 -6.307 1.00 0.00 O ATOM 366 CB PRO B 23 -4.403 12.204 -7.408 1.00 0.00 C ATOM 367 CG PRO B 23 -5.591 12.642 -6.617 1.00 0.00 C ATOM 368 CD PRO B 23 -5.668 11.735 -5.417 1.00 0.00 C ATOM 0 HA PRO B 23 -2.842 10.832 -6.800 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.959 13.038 -7.951 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.675 11.451 -8.148 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.489 13.683 -6.310 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.501 12.573 -7.214 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.014 12.272 -4.533 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.364 10.913 -5.583 1.00 0.00 H new