USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=3 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= -0.0706 F(o=-1.4,f=-0.071) USER MOD Single : B 17 GLN : amide:sc= -0.0867 X(o=-0.087,f=-0.019) USER MOD Single : B 19 LYS NZ :NH3+ 148:sc= -0.456 (180deg=-0.989) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.58! C(o=-6.4!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 3.139 -9.318 -1.051 1.00 0.61 N ATOM 81 CA ARG B 7 1.783 -8.897 -0.640 1.00 0.80 C ATOM 82 C ARG B 7 1.487 -7.520 -1.234 1.00 0.65 C ATOM 83 O ARG B 7 0.370 -7.217 -1.601 1.00 0.56 O ATOM 84 CB ARG B 7 1.841 -8.859 0.889 1.00 1.16 C ATOM 85 CG ARG B 7 0.740 -7.955 1.459 1.00 1.10 C ATOM 86 CD ARG B 7 1.170 -7.444 2.836 1.00 0.92 C ATOM 87 NE ARG B 7 1.064 -5.956 2.751 1.00 0.41 N ATOM 88 CZ ARG B 7 1.957 -5.256 2.096 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.964 -5.843 1.503 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.839 -3.959 2.038 1.00 1.08 N ATOM 0 HA ARG B 7 0.992 -9.563 -0.985 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.730 -9.868 1.286 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.817 -8.496 1.211 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.558 -7.116 0.787 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.196 -8.508 1.539 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.527 -7.841 3.622 1.00 0.92 H new ATOM 0 HD3 ARG B 7 2.188 -7.754 3.071 1.00 0.92 H new ATOM 0 HE ARG B 7 0.287 -5.479 3.209 1.00 0.41 H new ATOM 0 HH11 ARG B 7 3.061 -6.857 1.547 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.652 -5.286 0.996 1.00 1.61 H new ATOM 0 HH21 ARG B 7 1.056 -3.497 2.500 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.530 -3.406 1.530 1.00 1.08 H new ATOM 104 N ARG B 8 2.493 -6.692 -1.346 1.00 0.68 N ATOM 105 CA ARG B 8 2.289 -5.336 -1.939 1.00 0.67 C ATOM 106 C ARG B 8 1.637 -5.489 -3.296 1.00 0.48 C ATOM 107 O ARG B 8 0.720 -4.768 -3.641 1.00 0.50 O ATOM 108 CB ARG B 8 3.690 -4.742 -2.077 1.00 0.77 C ATOM 109 CG ARG B 8 3.605 -3.215 -2.119 1.00 0.73 C ATOM 110 CD ARG B 8 3.420 -2.669 -0.701 1.00 0.73 C ATOM 111 NE ARG B 8 4.593 -3.182 0.070 1.00 0.85 N ATOM 112 CZ ARG B 8 5.783 -2.660 -0.094 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.973 -1.677 -0.935 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.791 -3.125 0.591 1.00 1.16 N ATOM 0 H ARG B 8 3.448 -6.896 -1.052 1.00 0.68 H new ATOM 0 HA ARG B 8 1.648 -4.698 -1.331 1.00 0.67 H new ATOM 0 HB2 ARG B 8 4.313 -5.058 -1.240 1.00 0.77 H new ATOM 0 HB3 ARG B 8 4.165 -5.114 -2.985 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.511 -2.803 -2.562 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.772 -2.905 -2.750 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.393 -1.579 -0.699 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.481 -3.012 -0.266 1.00 0.73 H new ATOM 0 HE ARG B 8 4.465 -3.948 0.732 1.00 0.85 H new ATOM 0 HH11 ARG B 8 5.189 -1.307 -1.473 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.905 -1.280 -1.053 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.650 -3.891 1.250 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.720 -2.723 0.468 1.00 1.16 H new ATOM 128 N GLU B 9 2.062 -6.459 -4.049 1.00 0.38 N ATOM 129 CA GLU B 9 1.408 -6.686 -5.363 1.00 0.34 C ATOM 130 C GLU B 9 -0.045 -7.032 -5.080 1.00 0.31 C ATOM 131 O GLU B 9 -0.947 -6.657 -5.805 1.00 0.34 O ATOM 132 CB GLU B 9 2.150 -7.859 -6.008 1.00 0.40 C ATOM 133 CG GLU B 9 3.631 -7.505 -6.176 1.00 0.59 C ATOM 134 CD GLU B 9 3.948 -7.311 -7.660 1.00 1.24 C ATOM 135 OE1 GLU B 9 4.058 -8.307 -8.357 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.076 -6.170 -8.074 1.00 1.88 O ATOM 0 H GLU B 9 2.823 -7.097 -3.817 1.00 0.38 H new ATOM 0 HA GLU B 9 1.439 -5.824 -6.029 1.00 0.34 H new ATOM 0 HB2 GLU B 9 2.047 -8.751 -5.390 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.710 -8.091 -6.978 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.863 -6.595 -5.622 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.254 -8.298 -5.761 1.00 0.59 H new ATOM 143 N ARG B 10 -0.271 -7.700 -3.985 1.00 0.31 N ATOM 144 CA ARG B 10 -1.654 -8.027 -3.583 1.00 0.38 C ATOM 145 C ARG B 10 -2.300 -6.765 -3.021 1.00 0.35 C ATOM 146 O ARG B 10 -3.506 -6.678 -2.898 1.00 0.40 O ATOM 147 CB ARG B 10 -1.523 -9.101 -2.501 1.00 0.46 C ATOM 148 CG ARG B 10 -2.132 -10.413 -3.003 1.00 0.73 C ATOM 149 CD ARG B 10 -1.310 -11.593 -2.477 1.00 0.67 C ATOM 150 NE ARG B 10 -1.385 -12.623 -3.552 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.487 -13.308 -3.748 1.00 2.12 C ATOM 152 NH1 ARG B 10 -3.545 -13.103 -3.004 1.00 2.20 N ATOM 153 NH2 ARG B 10 -2.528 -14.204 -4.696 1.00 3.14 N ATOM 0 H ARG B 10 0.454 -8.034 -3.350 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.269 -8.384 -4.409 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.473 -9.249 -2.247 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.029 -8.778 -1.591 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.166 -10.498 -2.668 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.149 -10.425 -4.093 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.278 -11.300 -2.282 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.717 -11.971 -1.539 1.00 0.67 H new ATOM 0 HE ARG B 10 -0.571 -12.797 -4.142 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.519 -12.404 -2.262 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -4.395 -13.642 -3.167 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -1.707 -14.368 -5.279 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.381 -14.740 -4.854 1.00 3.14 H new ATOM 167 N ARG B 11 -1.506 -5.768 -2.701 1.00 0.29 N ATOM 168 CA ARG B 11 -2.096 -4.513 -2.178 1.00 0.29 C ATOM 169 C ARG B 11 -2.418 -3.579 -3.337 1.00 0.24 C ATOM 170 O ARG B 11 -2.951 -2.512 -3.136 1.00 0.25 O ATOM 171 CB ARG B 11 -1.046 -3.868 -1.279 1.00 0.32 C ATOM 172 CG ARG B 11 -0.782 -4.717 -0.025 1.00 0.41 C ATOM 173 CD ARG B 11 -2.094 -5.039 0.702 1.00 0.55 C ATOM 174 NE ARG B 11 -2.051 -6.515 0.925 1.00 1.59 N ATOM 175 CZ ARG B 11 -2.873 -7.090 1.768 1.00 2.18 C ATOM 176 NH1 ARG B 11 -3.751 -6.385 2.434 1.00 3.24 N ATOM 177 NH2 ARG B 11 -2.815 -8.382 1.945 1.00 1.76 N ATOM 0 H ARG B 11 -0.489 -5.777 -2.781 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.015 -4.712 -1.627 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.118 -3.740 -1.836 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.380 -2.873 -0.983 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.280 -5.643 -0.306 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.111 -4.182 0.647 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.167 -4.498 1.645 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -2.959 -4.754 0.103 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.374 -7.082 0.415 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -3.802 -5.375 2.300 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -4.385 -6.845 3.087 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -2.133 -8.937 1.429 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -3.452 -8.836 2.600 1.00 1.76 H new ATOM 191 N ALA B 12 -2.118 -3.966 -4.557 1.00 0.24 N ATOM 192 CA ALA B 12 -2.451 -3.070 -5.706 1.00 0.28 C ATOM 193 C ALA B 12 -3.929 -2.696 -5.607 1.00 0.31 C ATOM 194 O ALA B 12 -4.349 -1.641 -6.040 1.00 0.33 O ATOM 195 CB ALA B 12 -2.177 -3.896 -6.963 1.00 0.34 C ATOM 0 H ALA B 12 -1.666 -4.847 -4.801 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.869 -2.149 -5.718 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.401 -3.299 -7.847 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.128 -4.193 -6.982 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.806 -4.786 -6.958 1.00 0.34 H new ATOM 201 N GLU B 13 -4.711 -3.549 -4.995 1.00 0.34 N ATOM 202 CA GLU B 13 -6.149 -3.240 -4.813 1.00 0.41 C ATOM 203 C GLU B 13 -6.277 -2.217 -3.688 1.00 0.38 C ATOM 204 O GLU B 13 -7.122 -1.347 -3.721 1.00 0.42 O ATOM 205 CB GLU B 13 -6.808 -4.568 -4.431 1.00 0.48 C ATOM 206 CG GLU B 13 -6.713 -5.540 -5.608 1.00 0.52 C ATOM 207 CD GLU B 13 -7.632 -6.738 -5.358 1.00 0.77 C ATOM 208 OE1 GLU B 13 -7.714 -7.168 -4.219 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.236 -7.206 -6.309 1.00 1.15 O ATOM 0 H GLU B 13 -4.409 -4.446 -4.615 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.619 -2.822 -5.703 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.317 -4.992 -3.555 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -7.852 -4.405 -4.163 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -6.997 -5.037 -6.532 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -5.684 -5.877 -5.732 1.00 0.52 H new ATOM 216 N LYS B 14 -5.407 -2.291 -2.709 1.00 0.33 N ATOM 217 CA LYS B 14 -5.443 -1.296 -1.606 1.00 0.33 C ATOM 218 C LYS B 14 -4.779 -0.019 -2.117 1.00 0.28 C ATOM 219 O LYS B 14 -5.181 1.087 -1.813 1.00 0.30 O ATOM 220 CB LYS B 14 -4.622 -1.925 -0.477 1.00 0.31 C ATOM 221 CG LYS B 14 -5.264 -3.244 -0.042 1.00 0.38 C ATOM 222 CD LYS B 14 -6.546 -2.955 0.740 1.00 1.23 C ATOM 223 CE LYS B 14 -6.954 -4.200 1.529 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.039 -3.737 2.438 1.00 1.83 N ATOM 0 H LYS B 14 -4.677 -2.999 -2.632 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.448 -1.049 -1.263 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.600 -2.101 -0.813 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.566 -1.240 0.369 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.489 -3.857 -0.915 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.569 -3.812 0.576 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.389 -2.117 1.419 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.345 -2.667 0.056 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.304 -4.991 0.866 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.113 -4.605 2.092 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.373 -4.535 3.015 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -7.674 -2.989 3.061 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.829 -3.363 1.874 1.00 1.83 H new ATOM 238 N GLN B 15 -3.771 -0.195 -2.922 1.00 0.25 N ATOM 239 CA GLN B 15 -3.041 0.948 -3.523 1.00 0.24 C ATOM 240 C GLN B 15 -3.929 1.624 -4.560 1.00 0.28 C ATOM 241 O GLN B 15 -4.101 2.821 -4.556 1.00 0.28 O ATOM 242 CB GLN B 15 -1.826 0.298 -4.196 1.00 0.24 C ATOM 243 CG GLN B 15 -0.561 0.633 -3.411 1.00 0.25 C ATOM 244 CD GLN B 15 0.476 -0.469 -3.629 1.00 0.30 C ATOM 245 OE1 GLN B 15 0.258 -1.653 -3.129 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.491 -0.250 -4.259 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.415 -1.111 -3.194 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.754 1.710 -2.798 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -1.960 -0.783 -4.244 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.733 0.654 -5.222 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.161 1.594 -3.736 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.792 0.726 -2.350 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.659 0.677 -4.649 1.00 0.33 H new ATOM 0 HE22 GLN B 15 2.175 -0.993 -4.398 1.00 0.33 H new ATOM 255 N ALA B 16 -4.499 0.859 -5.443 1.00 0.35 N ATOM 256 CA ALA B 16 -5.387 1.460 -6.479 1.00 0.41 C ATOM 257 C ALA B 16 -6.631 2.044 -5.813 1.00 0.40 C ATOM 258 O ALA B 16 -7.194 3.015 -6.280 1.00 0.43 O ATOM 259 CB ALA B 16 -5.760 0.307 -7.413 1.00 0.48 C ATOM 0 H ALA B 16 -4.391 -0.154 -5.495 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.903 2.270 -7.024 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.414 0.676 -8.203 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.855 -0.109 -7.856 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.276 -0.468 -6.846 1.00 0.48 H new ATOM 265 N GLN B 17 -7.051 1.483 -4.708 1.00 0.40 N ATOM 266 CA GLN B 17 -8.240 2.046 -4.009 1.00 0.42 C ATOM 267 C GLN B 17 -7.800 3.307 -3.285 1.00 0.37 C ATOM 268 O GLN B 17 -8.505 4.296 -3.233 1.00 0.40 O ATOM 269 CB GLN B 17 -8.682 0.973 -3.012 1.00 0.45 C ATOM 270 CG GLN B 17 -9.690 0.032 -3.679 1.00 0.53 C ATOM 271 CD GLN B 17 -11.021 0.089 -2.926 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.582 -0.932 -2.581 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.553 1.250 -2.653 1.00 1.33 N ATOM 0 H GLN B 17 -6.626 0.668 -4.265 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.057 2.301 -4.683 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.817 0.408 -2.664 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.131 1.440 -2.135 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.837 0.319 -4.720 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.305 -0.988 -3.681 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.082 2.107 -2.942 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.439 1.299 -2.150 1.00 1.33 H new ATOM 282 N TRP B 18 -6.613 3.277 -2.757 1.00 0.32 N ATOM 283 CA TRP B 18 -6.070 4.468 -2.061 1.00 0.30 C ATOM 284 C TRP B 18 -5.664 5.499 -3.108 1.00 0.31 C ATOM 285 O TRP B 18 -5.995 6.665 -3.024 1.00 0.35 O ATOM 286 CB TRP B 18 -4.825 3.964 -1.334 1.00 0.25 C ATOM 287 CG TRP B 18 -4.100 5.134 -0.761 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.206 5.607 0.499 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.161 5.992 -1.437 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.384 6.720 0.622 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.714 6.985 -0.547 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.661 5.991 -2.731 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.794 7.950 -0.942 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.741 6.944 -3.135 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.306 7.923 -2.250 1.00 0.38 C ATOM 0 H TRP B 18 -5.990 2.469 -2.779 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.787 4.926 -1.379 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.105 3.268 -0.543 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.179 3.420 -2.023 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.825 5.190 1.280 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.290 7.272 1.475 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.993 5.239 -3.431 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.462 8.708 -0.248 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.359 6.926 -4.145 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.590 8.664 -2.574 1.00 0.38 H new ATOM 306 N LYS B 19 -4.945 5.054 -4.093 1.00 0.30 N ATOM 307 CA LYS B 19 -4.486 5.965 -5.173 1.00 0.37 C ATOM 308 C LYS B 19 -5.707 6.578 -5.829 1.00 0.46 C ATOM 309 O LYS B 19 -5.707 7.724 -6.234 1.00 0.70 O ATOM 310 CB LYS B 19 -3.738 5.080 -6.173 1.00 0.40 C ATOM 311 CG LYS B 19 -2.355 4.702 -5.634 1.00 0.49 C ATOM 312 CD LYS B 19 -1.653 3.791 -6.643 1.00 0.96 C ATOM 313 CE LYS B 19 -0.147 4.066 -6.623 1.00 1.30 C ATOM 314 NZ LYS B 19 0.434 2.987 -5.773 1.00 1.92 N ATOM 0 H LYS B 19 -4.651 4.083 -4.198 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.847 6.768 -4.806 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.316 4.177 -6.370 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.633 5.605 -7.123 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.761 5.600 -5.462 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.452 4.195 -4.674 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.845 2.746 -6.400 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -2.051 3.964 -7.643 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.271 4.043 -7.629 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.068 5.052 -6.211 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.389 2.754 -6.112 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.487 3.313 -4.787 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.168 2.141 -5.826 1.00 1.92 H new ATOM 328 N ALA B 20 -6.758 5.813 -5.923 1.00 0.44 N ATOM 329 CA ALA B 20 -7.992 6.343 -6.541 1.00 0.52 C ATOM 330 C ALA B 20 -8.479 7.557 -5.753 1.00 0.56 C ATOM 331 O ALA B 20 -9.085 8.462 -6.294 1.00 0.74 O ATOM 332 CB ALA B 20 -9.008 5.212 -6.455 1.00 0.55 C ATOM 0 H ALA B 20 -6.811 4.848 -5.598 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.834 6.662 -7.571 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.951 5.535 -6.896 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.633 4.344 -6.997 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.169 4.946 -5.410 1.00 0.55 H new ATOM 338 N ALA B 21 -8.211 7.581 -4.474 1.00 0.54 N ATOM 339 CA ALA B 21 -8.649 8.736 -3.644 1.00 0.66 C ATOM 340 C ALA B 21 -7.443 9.410 -3.001 1.00 0.73 C ATOM 341 O ALA B 21 -7.542 10.047 -1.971 1.00 0.99 O ATOM 342 CB ALA B 21 -9.578 8.147 -2.585 1.00 0.71 C ATOM 0 H ALA B 21 -7.708 6.850 -3.971 1.00 0.54 H new ATOM 0 HA ALA B 21 -9.155 9.499 -4.235 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.940 8.944 -1.935 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.424 7.663 -3.072 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -9.033 7.413 -1.991 1.00 0.71 H new ATOM 348 N ASN B 22 -6.315 9.290 -3.630 1.00 0.73 N ATOM 349 CA ASN B 22 -5.079 9.936 -3.101 1.00 0.88 C ATOM 350 C ASN B 22 -4.085 10.207 -4.238 1.00 1.08 C ATOM 351 O ASN B 22 -2.921 9.872 -4.135 1.00 0.00 O ATOM 352 CB ASN B 22 -4.477 8.954 -2.103 1.00 0.93 C ATOM 353 CG ASN B 22 -5.419 8.784 -0.915 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.856 7.597 -0.628 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.759 9.740 -0.246 1.00 0.94 N flip ATOM 0 H ASN B 22 -6.190 8.768 -4.497 1.00 0.73 H new ATOM 0 HA ASN B 22 -5.307 10.893 -2.632 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.306 7.991 -2.584 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.507 9.317 -1.761 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.413 10.672 -0.475 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.390 9.611 0.545 1.00 0.94 H new ATOM 362 N PRO B 23 -4.572 10.835 -5.274 1.00 0.00 N ATOM 363 CA PRO B 23 -3.710 11.188 -6.415 1.00 0.00 C ATOM 364 C PRO B 23 -2.795 12.318 -5.958 1.00 0.00 C ATOM 365 O PRO B 23 -1.701 12.499 -6.452 1.00 0.00 O ATOM 366 CB PRO B 23 -4.691 11.647 -7.490 1.00 0.00 C ATOM 367 CG PRO B 23 -5.902 12.088 -6.738 1.00 0.00 C ATOM 368 CD PRO B 23 -5.945 11.282 -5.466 1.00 0.00 C ATOM 0 HA PRO B 23 -3.079 10.381 -6.787 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -4.275 12.462 -8.083 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.927 10.838 -8.181 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.853 13.154 -6.518 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.804 11.926 -7.329 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -6.288 11.885 -4.625 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.629 10.438 -5.553 1.00 0.00 H new