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= -1.97 K(o=-2,f=-0.33) USER MOD Single : B 17 GLN : amide:sc= -0.913 X(o=-0.91,f=-0.78) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.87! C(o=-6.9!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 3.010 -9.058 -0.783 1.00 0.61 N ATOM 81 CA ARG B 7 1.616 -8.715 -0.421 1.00 0.80 C ATOM 82 C ARG B 7 1.255 -7.379 -1.068 1.00 0.65 C ATOM 83 O ARG B 7 0.128 -7.145 -1.453 1.00 0.56 O ATOM 84 CB ARG B 7 1.588 -8.613 1.107 1.00 1.16 C ATOM 85 CG ARG B 7 0.247 -8.015 1.564 1.00 1.10 C ATOM 86 CD ARG B 7 0.307 -7.684 3.058 1.00 0.92 C ATOM 87 NE ARG B 7 -0.560 -6.482 3.234 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.860 -6.586 3.252 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.446 -7.750 3.115 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.578 -5.509 3.411 1.00 1.61 N ATOM 0 HA ARG B 7 0.897 -9.458 -0.766 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.726 -9.600 1.549 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.412 -7.990 1.454 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.027 -7.114 0.991 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.561 -8.721 1.371 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.052 -8.519 3.660 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.330 -7.480 3.374 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.129 -5.564 3.342 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.884 -8.592 2.992 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.464 -7.814 3.131 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.122 -4.603 3.519 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.596 -5.572 3.427 1.00 1.61 H new ATOM 104 N ARG B 8 2.223 -6.511 -1.202 1.00 0.68 N ATOM 105 CA ARG B 8 1.967 -5.186 -1.838 1.00 0.67 C ATOM 106 C ARG B 8 1.335 -5.400 -3.198 1.00 0.48 C ATOM 107 O ARG B 8 0.393 -4.727 -3.568 1.00 0.50 O ATOM 108 CB ARG B 8 3.352 -4.543 -1.975 1.00 0.77 C ATOM 109 CG ARG B 8 3.295 -3.054 -1.611 1.00 0.73 C ATOM 110 CD ARG B 8 2.623 -2.841 -0.242 1.00 0.73 C ATOM 111 NE ARG B 8 2.955 -4.048 0.580 1.00 0.85 N ATOM 112 CZ ARG B 8 2.234 -4.367 1.627 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.208 -3.642 1.984 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.546 -5.422 2.323 1.00 1.16 N ATOM 0 H ARG B 8 3.184 -6.664 -0.897 1.00 0.68 H new ATOM 0 HA ARG B 8 1.289 -4.558 -1.260 1.00 0.67 H new ATOM 0 HB2 ARG B 8 4.062 -5.055 -1.325 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.713 -4.659 -2.997 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.304 -2.643 -1.592 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.744 -2.510 -2.378 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.991 -1.932 0.235 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.544 -2.729 -0.351 1.00 0.73 H new ATOM 0 HE ARG B 8 3.752 -4.629 0.322 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.957 -2.813 1.445 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.658 -3.905 2.802 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.346 -5.993 2.052 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.990 -5.677 3.139 1.00 1.16 H new ATOM 128 N GLU B 9 1.811 -6.363 -3.928 1.00 0.38 N ATOM 129 CA GLU B 9 1.182 -6.643 -5.243 1.00 0.34 C ATOM 130 C GLU B 9 -0.264 -7.028 -4.978 1.00 0.31 C ATOM 131 O GLU B 9 -1.163 -6.693 -5.724 1.00 0.34 O ATOM 132 CB GLU B 9 1.970 -7.806 -5.851 1.00 0.40 C ATOM 133 CG GLU B 9 3.416 -7.372 -6.109 1.00 0.59 C ATOM 134 CD GLU B 9 3.707 -7.423 -7.611 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.242 -8.352 -8.252 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.389 -6.534 -8.093 1.00 1.88 O ATOM 0 H GLU B 9 2.598 -6.962 -3.677 1.00 0.38 H new ATOM 0 HA GLU B 9 1.195 -5.794 -5.926 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.952 -8.662 -5.176 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.504 -8.125 -6.783 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.576 -6.362 -5.731 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.104 -8.026 -5.573 1.00 0.59 H new ATOM 143 N ARG B 10 -0.490 -7.683 -3.874 1.00 0.31 N ATOM 144 CA ARG B 10 -1.873 -8.043 -3.496 1.00 0.38 C ATOM 145 C ARG B 10 -2.569 -6.789 -2.983 1.00 0.35 C ATOM 146 O ARG B 10 -3.779 -6.740 -2.870 1.00 0.40 O ATOM 147 CB ARG B 10 -1.738 -9.088 -2.386 1.00 0.46 C ATOM 148 CG ARG B 10 -2.292 -10.429 -2.873 1.00 0.73 C ATOM 149 CD ARG B 10 -1.490 -11.571 -2.245 1.00 0.67 C ATOM 150 NE ARG B 10 -2.094 -12.816 -2.802 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.255 -13.249 -2.372 1.00 2.12 C ATOM 152 NH1 ARG B 10 -3.911 -12.600 -1.443 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.762 -14.341 -2.875 1.00 3.14 N ATOM 0 H ARG B 10 0.231 -7.983 -3.218 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.457 -8.439 -4.327 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.692 -9.197 -2.101 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.278 -8.761 -1.497 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.345 -10.519 -2.604 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.235 -10.485 -3.960 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.433 -11.497 -2.499 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.559 -11.551 -1.157 1.00 0.67 H new ATOM 0 HE ARG B 10 -1.598 -13.337 -3.526 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -3.520 -11.746 -1.044 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -4.813 -12.948 -1.118 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -3.256 -14.852 -3.598 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -4.664 -14.683 -2.545 1.00 3.14 H new ATOM 167 N ARG B 11 -1.811 -5.761 -2.686 1.00 0.29 N ATOM 168 CA ARG B 11 -2.436 -4.509 -2.203 1.00 0.29 C ATOM 169 C ARG B 11 -2.682 -3.563 -3.370 1.00 0.24 C ATOM 170 O ARG B 11 -3.164 -2.467 -3.182 1.00 0.25 O ATOM 171 CB ARG B 11 -1.440 -3.898 -1.221 1.00 0.32 C ATOM 172 CG ARG B 11 -1.301 -4.787 0.025 1.00 0.41 C ATOM 173 CD ARG B 11 -2.683 -5.050 0.633 1.00 0.55 C ATOM 174 NE ARG B 11 -2.800 -6.538 0.663 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.968 -7.121 0.793 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.063 -6.414 0.898 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.039 -8.423 0.815 1.00 1.76 N ATOM 0 H ARG B 11 -0.794 -5.743 -2.759 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.400 -4.695 -1.729 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.469 -3.782 -1.703 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.772 -2.902 -0.929 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.826 -5.731 -0.242 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.657 -4.302 0.759 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.764 -4.625 1.633 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.473 -4.602 0.031 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.959 -7.110 0.581 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.016 -5.395 0.879 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -5.964 -6.881 0.999 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.190 -8.982 0.731 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -4.944 -8.883 0.916 1.00 1.76 H new ATOM 191 N ALA B 12 -2.387 -3.972 -4.582 1.00 0.24 N ATOM 192 CA ALA B 12 -2.657 -3.066 -5.739 1.00 0.28 C ATOM 193 C ALA B 12 -4.121 -2.630 -5.672 1.00 0.31 C ATOM 194 O ALA B 12 -4.488 -1.561 -6.120 1.00 0.33 O ATOM 195 CB ALA B 12 -2.396 -3.912 -6.987 1.00 0.34 C ATOM 0 H ALA B 12 -1.979 -4.877 -4.816 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.036 -2.170 -5.742 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.575 -3.310 -7.878 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.362 -4.257 -6.983 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.065 -4.772 -6.990 1.00 0.34 H new ATOM 201 N GLU B 13 -4.951 -3.446 -5.071 1.00 0.34 N ATOM 202 CA GLU B 13 -6.382 -3.078 -4.920 1.00 0.41 C ATOM 203 C GLU B 13 -6.497 -2.036 -3.811 1.00 0.38 C ATOM 204 O GLU B 13 -7.298 -1.124 -3.880 1.00 0.42 O ATOM 205 CB GLU B 13 -7.099 -4.374 -4.533 1.00 0.48 C ATOM 206 CG GLU B 13 -6.939 -5.405 -5.656 1.00 0.52 C ATOM 207 CD GLU B 13 -6.174 -6.623 -5.133 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.661 -7.252 -4.209 1.00 1.18 O ATOM 209 OE2 GLU B 13 -5.113 -6.905 -5.668 1.00 1.15 O ATOM 0 H GLU B 13 -4.693 -4.352 -4.679 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.815 -2.653 -5.826 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.686 -4.766 -3.604 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.156 -4.177 -4.354 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.918 -5.710 -6.025 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.405 -4.962 -6.497 1.00 0.52 H new ATOM 216 N LYS B 14 -5.665 -2.141 -2.804 1.00 0.33 N ATOM 217 CA LYS B 14 -5.688 -1.130 -1.714 1.00 0.33 C ATOM 218 C LYS B 14 -4.970 0.113 -2.230 1.00 0.28 C ATOM 219 O LYS B 14 -5.342 1.237 -1.960 1.00 0.30 O ATOM 220 CB LYS B 14 -4.913 -1.768 -0.561 1.00 0.31 C ATOM 221 CG LYS B 14 -5.674 -2.988 -0.043 1.00 0.38 C ATOM 222 CD LYS B 14 -6.948 -2.532 0.668 1.00 1.23 C ATOM 223 CE LYS B 14 -7.466 -3.661 1.561 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.861 -3.270 1.903 1.00 1.83 N ATOM 0 H LYS B 14 -4.974 -2.883 -2.694 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.690 -0.845 -1.394 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.919 -2.063 -0.897 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.776 -1.044 0.243 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.925 -3.652 -0.871 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.046 -3.557 0.643 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.745 -1.644 1.267 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.707 -2.256 -0.064 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.440 -4.619 1.042 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.855 -3.768 2.457 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.285 -3.996 2.515 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.853 -2.358 2.402 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.421 -3.182 1.031 1.00 1.83 H new ATOM 238 N GLN B 15 -3.946 -0.116 -3.002 1.00 0.25 N ATOM 239 CA GLN B 15 -3.163 0.988 -3.604 1.00 0.24 C ATOM 240 C GLN B 15 -4.006 1.693 -4.660 1.00 0.28 C ATOM 241 O GLN B 15 -4.144 2.893 -4.652 1.00 0.28 O ATOM 242 CB GLN B 15 -1.969 0.276 -4.252 1.00 0.24 C ATOM 243 CG GLN B 15 -0.711 0.525 -3.428 1.00 0.25 C ATOM 244 CD GLN B 15 0.220 -0.680 -3.557 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.254 -0.604 -4.191 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.111 -1.799 -2.977 1.00 0.33 N ATOM 0 H GLN B 15 -3.614 -1.049 -3.245 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.855 1.746 -2.884 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.165 -0.794 -4.320 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.826 0.639 -5.270 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.208 1.428 -3.774 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.973 0.687 -2.382 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -0.979 -1.860 -2.445 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.498 -2.613 -3.055 1.00 0.33 H new ATOM 255 N ALA B 16 -4.579 0.950 -5.560 1.00 0.35 N ATOM 256 CA ALA B 16 -5.428 1.583 -6.612 1.00 0.41 C ATOM 257 C ALA B 16 -6.640 2.241 -5.959 1.00 0.40 C ATOM 258 O ALA B 16 -7.174 3.210 -6.461 1.00 0.43 O ATOM 259 CB ALA B 16 -5.857 0.439 -7.531 1.00 0.48 C ATOM 0 H ALA B 16 -4.499 -0.065 -5.616 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.899 2.357 -7.168 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.486 0.831 -8.330 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.974 -0.032 -7.962 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.418 -0.298 -6.957 1.00 0.48 H new ATOM 265 N GLN B 17 -7.062 1.742 -4.827 1.00 0.40 N ATOM 266 CA GLN B 17 -8.219 2.370 -4.136 1.00 0.42 C ATOM 267 C GLN B 17 -7.722 3.624 -3.436 1.00 0.37 C ATOM 268 O GLN B 17 -8.375 4.648 -3.411 1.00 0.40 O ATOM 269 CB GLN B 17 -8.698 1.331 -3.123 1.00 0.45 C ATOM 270 CG GLN B 17 -9.668 0.363 -3.801 1.00 0.53 C ATOM 271 CD GLN B 17 -9.916 -0.837 -2.887 1.00 0.66 C ATOM 272 OE1 GLN B 17 -9.958 -1.963 -3.340 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.080 -0.642 -1.606 1.00 1.33 N ATOM 0 H GLN B 17 -6.657 0.933 -4.356 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.028 2.653 -4.809 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.847 0.784 -2.718 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.188 1.825 -2.284 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.609 0.868 -4.019 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.258 0.029 -4.754 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.045 0.304 -1.225 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.243 -1.435 -0.986 1.00 1.33 H new ATOM 282 N TRP B 18 -6.541 3.546 -2.898 1.00 0.32 N ATOM 283 CA TRP B 18 -5.941 4.722 -2.224 1.00 0.30 C ATOM 284 C TRP B 18 -5.459 5.701 -3.287 1.00 0.31 C ATOM 285 O TRP B 18 -5.707 6.889 -3.229 1.00 0.35 O ATOM 286 CB TRP B 18 -4.739 4.163 -1.466 1.00 0.25 C ATOM 287 CG TRP B 18 -3.930 5.299 -0.935 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.002 5.826 0.304 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.920 6.054 -1.636 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.102 6.879 0.391 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.405 7.046 -0.780 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.411 5.964 -2.924 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.410 7.923 -1.204 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.419 6.828 -3.354 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.915 7.807 -2.505 1.00 0.38 C ATOM 0 H TRP B 18 -5.960 2.707 -2.897 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.640 5.239 -1.567 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.073 3.524 -0.649 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.132 3.544 -2.127 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.652 5.485 1.097 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.974 7.457 1.222 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.793 5.212 -3.598 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.027 8.681 -0.537 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.033 6.741 -4.359 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.142 8.477 -2.851 1.00 0.38 H new ATOM 306 N LYS B 19 -4.770 5.187 -4.261 1.00 0.30 N ATOM 307 CA LYS B 19 -4.248 6.043 -5.356 1.00 0.37 C ATOM 308 C LYS B 19 -5.423 6.735 -6.010 1.00 0.46 C ATOM 309 O LYS B 19 -5.346 7.877 -6.419 1.00 0.70 O ATOM 310 CB LYS B 19 -3.577 5.089 -6.347 1.00 0.40 C ATOM 311 CG LYS B 19 -2.230 4.604 -5.810 1.00 0.49 C ATOM 312 CD LYS B 19 -1.547 3.744 -6.874 1.00 0.96 C ATOM 313 CE LYS B 19 -0.293 3.091 -6.287 1.00 1.30 C ATOM 314 NZ LYS B 19 0.845 3.740 -6.993 1.00 1.92 N ATOM 0 H LYS B 19 -4.543 4.196 -4.346 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.545 6.799 -5.007 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.228 4.235 -6.533 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.432 5.593 -7.302 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.599 5.455 -5.553 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.375 4.027 -4.897 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -2.234 2.977 -7.231 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.280 4.358 -7.734 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -0.232 3.250 -5.210 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.296 2.013 -6.450 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.741 3.344 -6.644 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.764 3.566 -8.015 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.826 4.764 -6.814 1.00 1.92 H new ATOM 328 N ALA B 20 -6.524 6.044 -6.099 1.00 0.44 N ATOM 329 CA ALA B 20 -7.719 6.657 -6.713 1.00 0.52 C ATOM 330 C ALA B 20 -8.120 7.899 -5.918 1.00 0.56 C ATOM 331 O ALA B 20 -8.670 8.842 -6.451 1.00 0.74 O ATOM 332 CB ALA B 20 -8.810 5.596 -6.629 1.00 0.55 C ATOM 0 H ALA B 20 -6.642 5.085 -5.773 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.543 6.967 -7.743 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.729 5.984 -7.068 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.495 4.706 -7.174 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.987 5.338 -5.585 1.00 0.55 H new ATOM 338 N ALA B 21 -7.837 7.904 -4.641 1.00 0.54 N ATOM 339 CA ALA B 21 -8.193 9.084 -3.805 1.00 0.66 C ATOM 340 C ALA B 21 -6.936 9.698 -3.199 1.00 0.73 C ATOM 341 O ALA B 21 -6.973 10.346 -2.172 1.00 0.99 O ATOM 342 CB ALA B 21 -9.120 8.545 -2.718 1.00 0.71 C ATOM 0 H ALA B 21 -7.376 7.142 -4.144 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.676 9.870 -4.385 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.424 9.361 -2.062 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.003 8.102 -3.179 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.596 7.787 -2.136 1.00 0.71 H new ATOM 348 N ASN B 22 -5.834 9.514 -3.857 1.00 0.73 N ATOM 349 CA ASN B 22 -4.549 10.096 -3.370 1.00 0.88 C ATOM 350 C ASN B 22 -3.571 10.278 -4.535 1.00 1.08 C ATOM 351 O ASN B 22 -2.432 9.866 -4.456 1.00 0.00 O ATOM 352 CB ASN B 22 -3.980 9.101 -2.363 1.00 0.93 C ATOM 353 CG ASN B 22 -4.899 9.016 -1.149 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.108 9.992 -0.455 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.456 7.880 -0.866 1.00 0.94 N ATOM 0 H ASN B 22 -5.762 8.980 -4.723 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.708 11.075 -2.918 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.880 8.119 -2.825 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.982 9.412 -2.055 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.073 7.802 -0.058 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.277 7.064 -1.452 1.00 0.94 H new ATOM 362 N PRO B 23 -4.044 10.916 -5.572 1.00 0.00 N ATOM 363 CA PRO B 23 -3.197 11.184 -6.745 1.00 0.00 C ATOM 364 C PRO B 23 -2.192 12.254 -6.348 1.00 0.00 C ATOM 365 O PRO B 23 -1.091 12.321 -6.854 1.00 0.00 O ATOM 366 CB PRO B 23 -4.178 11.687 -7.801 1.00 0.00 C ATOM 367 CG PRO B 23 -5.330 12.229 -7.022 1.00 0.00 C ATOM 368 CD PRO B 23 -5.387 11.453 -5.732 1.00 0.00 C ATOM 0 HA PRO B 23 -2.635 10.326 -7.114 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.726 12.457 -8.426 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.493 10.881 -8.464 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.198 13.293 -6.827 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.260 12.120 -7.580 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.661 12.095 -4.894 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.130 10.657 -5.780 1.00 0.00 H new