USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=1 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= -2.7 K(o=-2.7,f=-0.21) USER MOD Single : B 17 GLN : amide:sc= -0.727 X(o=-0.73,f=-0.32) USER MOD Single : B 19 LYS NZ :NH3+ 171:sc= -0.848 (180deg=-0.856) USER MOD Single : B 22 ASN : amide:sc= -6.55! C(o=-6.6!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.181 -9.305 -1.133 1.00 0.61 N ATOM 81 CA ARG B 7 0.853 -8.841 -0.681 1.00 0.80 C ATOM 82 C ARG B 7 0.564 -7.478 -1.303 1.00 0.65 C ATOM 83 O ARG B 7 -0.560 -7.157 -1.633 1.00 0.56 O ATOM 84 CB ARG B 7 0.952 -8.737 0.843 1.00 1.16 C ATOM 85 CG ARG B 7 -0.302 -8.044 1.390 1.00 1.10 C ATOM 86 CD ARG B 7 -0.086 -7.665 2.854 1.00 0.92 C ATOM 87 NE ARG B 7 -0.899 -6.435 3.060 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.200 -6.489 3.095 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.828 -7.630 2.949 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.873 -5.386 3.278 1.00 1.61 N ATOM 0 HA ARG B 7 0.048 -9.514 -0.974 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.052 -9.730 1.280 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.843 -8.175 1.123 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.522 -7.153 0.803 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -1.163 -8.706 1.299 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.407 -8.466 3.520 1.00 0.92 H new ATOM 0 HD3 ARG B 7 0.968 -7.480 3.062 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.430 -5.536 3.175 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.298 -8.489 2.806 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.847 -7.659 2.978 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.380 -4.500 3.391 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.892 -5.410 3.308 1.00 1.61 H new ATOM 104 N ARG B 8 1.582 -6.681 -1.477 1.00 0.68 N ATOM 105 CA ARG B 8 1.387 -5.339 -2.091 1.00 0.67 C ATOM 106 C ARG B 8 0.698 -5.505 -3.432 1.00 0.48 C ATOM 107 O ARG B 8 -0.178 -4.741 -3.789 1.00 0.50 O ATOM 108 CB ARG B 8 2.795 -4.773 -2.268 1.00 0.77 C ATOM 109 CG ARG B 8 2.791 -3.275 -1.968 1.00 0.73 C ATOM 110 CD ARG B 8 2.735 -3.053 -0.454 1.00 0.73 C ATOM 111 NE ARG B 8 3.906 -3.802 0.093 1.00 0.85 N ATOM 112 CZ ARG B 8 5.127 -3.360 -0.086 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.343 -2.253 -0.745 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.137 -4.028 0.399 1.00 1.16 N ATOM 0 H ARG B 8 2.544 -6.903 -1.219 1.00 0.68 H new ATOM 0 HA ARG B 8 0.769 -4.677 -1.484 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.489 -5.285 -1.602 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.142 -4.949 -3.286 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.686 -2.809 -2.381 1.00 0.73 H new ATOM 0 HG3 ARG B 8 1.935 -2.800 -2.447 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.796 -1.993 -0.209 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.799 -3.424 -0.036 1.00 0.73 H new ATOM 0 HE ARG B 8 3.754 -4.667 0.612 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.558 -1.724 -1.125 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.297 -1.917 -0.879 1.00 1.43 H new ATOM 0 HH21 ARG B 8 5.976 -4.892 0.916 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.088 -3.686 0.261 1.00 1.16 H new ATOM 128 N GLU B 9 1.046 -6.528 -4.157 1.00 0.38 N ATOM 129 CA GLU B 9 0.352 -6.761 -5.448 1.00 0.34 C ATOM 130 C GLU B 9 -1.115 -7.001 -5.128 1.00 0.31 C ATOM 131 O GLU B 9 -2.005 -6.592 -5.848 1.00 0.34 O ATOM 132 CB GLU B 9 1.003 -8.004 -6.061 1.00 0.40 C ATOM 133 CG GLU B 9 2.468 -7.705 -6.394 1.00 0.59 C ATOM 134 CD GLU B 9 2.726 -7.989 -7.876 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.902 -9.148 -8.215 1.00 1.88 O ATOM 136 OE2 GLU B 9 2.744 -7.043 -8.646 1.00 1.73 O ATOM 0 H GLU B 9 1.771 -7.204 -3.915 1.00 0.38 H new ATOM 0 HA GLU B 9 0.426 -5.927 -6.146 1.00 0.34 H new ATOM 0 HB2 GLU B 9 0.941 -8.840 -5.365 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.468 -8.300 -6.963 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.698 -6.664 -6.167 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.124 -8.318 -5.776 1.00 0.59 H new ATOM 143 N ARG B 10 -1.363 -7.613 -4.002 1.00 0.31 N ATOM 144 CA ARG B 10 -2.759 -7.831 -3.566 1.00 0.38 C ATOM 145 C ARG B 10 -3.302 -6.510 -3.038 1.00 0.35 C ATOM 146 O ARG B 10 -4.494 -6.337 -2.875 1.00 0.40 O ATOM 147 CB ARG B 10 -2.683 -8.880 -2.453 1.00 0.46 C ATOM 148 CG ARG B 10 -3.455 -10.131 -2.877 1.00 0.73 C ATOM 149 CD ARG B 10 -2.853 -11.361 -2.193 1.00 0.67 C ATOM 150 NE ARG B 10 -3.656 -12.514 -2.696 1.00 1.55 N ATOM 151 CZ ARG B 10 -4.873 -12.728 -2.254 1.00 2.12 C ATOM 152 NH1 ARG B 10 -5.411 -11.934 -1.363 1.00 3.14 N ATOM 153 NH2 ARG B 10 -5.556 -13.742 -2.709 1.00 2.20 N ATOM 0 H ARG B 10 -0.650 -7.971 -3.366 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.415 -8.171 -4.368 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.643 -9.134 -2.248 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.101 -8.477 -1.530 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.506 -10.031 -2.608 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.413 -10.247 -3.960 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.798 -11.475 -2.443 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.916 -11.280 -1.108 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.254 -13.143 -3.391 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -4.883 -11.138 -1.004 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -6.358 -12.111 -1.028 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -5.144 -14.364 -3.405 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -6.502 -13.913 -2.369 1.00 2.20 H new ATOM 167 N ARG B 11 -2.432 -5.560 -2.792 1.00 0.29 N ATOM 168 CA ARG B 11 -2.904 -4.246 -2.305 1.00 0.29 C ATOM 169 C ARG B 11 -3.042 -3.282 -3.475 1.00 0.24 C ATOM 170 O ARG B 11 -3.388 -2.138 -3.291 1.00 0.25 O ATOM 171 CB ARG B 11 -1.839 -3.742 -1.333 1.00 0.32 C ATOM 172 CG ARG B 11 -1.756 -4.658 -0.099 1.00 0.41 C ATOM 173 CD ARG B 11 -3.147 -4.816 0.526 1.00 0.55 C ATOM 174 NE ARG B 11 -3.355 -6.292 0.604 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.554 -6.794 0.782 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.598 -6.014 0.896 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.709 -8.088 0.847 1.00 1.76 N ATOM 0 H ARG B 11 -1.422 -5.646 -2.910 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.877 -4.324 -1.820 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.871 -3.707 -1.832 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.075 -2.724 -1.022 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.363 -5.634 -0.385 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -1.065 -4.237 0.631 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.193 -4.356 1.513 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.913 -4.339 -0.085 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.555 -6.918 0.518 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.486 -5.001 0.847 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.524 -6.418 1.034 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.900 -8.704 0.760 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.639 -8.484 0.985 1.00 1.76 H new ATOM 191 N ALA B 12 -2.800 -3.732 -4.683 1.00 0.24 N ATOM 192 CA ALA B 12 -2.959 -2.807 -5.847 1.00 0.28 C ATOM 193 C ALA B 12 -4.372 -2.231 -5.801 1.00 0.31 C ATOM 194 O ALA B 12 -4.627 -1.132 -6.252 1.00 0.33 O ATOM 195 CB ALA B 12 -2.758 -3.675 -7.089 1.00 0.34 C ATOM 0 H ALA B 12 -2.505 -4.682 -4.910 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.253 -1.976 -5.843 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.861 -3.060 -7.983 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.762 -4.118 -7.066 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.507 -4.467 -7.105 1.00 0.34 H new ATOM 201 N GLU B 13 -5.284 -2.964 -5.216 1.00 0.34 N ATOM 202 CA GLU B 13 -6.673 -2.459 -5.087 1.00 0.41 C ATOM 203 C GLU B 13 -6.699 -1.419 -3.972 1.00 0.38 C ATOM 204 O GLU B 13 -7.420 -0.445 -4.036 1.00 0.42 O ATOM 205 CB GLU B 13 -7.521 -3.679 -4.722 1.00 0.48 C ATOM 206 CG GLU B 13 -7.520 -4.669 -5.889 1.00 0.52 C ATOM 207 CD GLU B 13 -8.865 -5.400 -5.939 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.037 -6.335 -5.174 1.00 1.15 O ATOM 209 OE2 GLU B 13 -9.697 -5.012 -6.741 1.00 1.18 O ATOM 0 H GLU B 13 -5.121 -3.891 -4.823 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.049 -1.990 -5.996 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.124 -4.156 -3.826 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.541 -3.371 -4.494 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.345 -4.142 -6.827 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.708 -5.387 -5.771 1.00 0.52 H new ATOM 216 N LYS B 14 -5.878 -1.599 -2.967 1.00 0.33 N ATOM 217 CA LYS B 14 -5.819 -0.597 -1.871 1.00 0.33 C ATOM 218 C LYS B 14 -4.960 0.566 -2.360 1.00 0.28 C ATOM 219 O LYS B 14 -5.201 1.720 -2.064 1.00 0.30 O ATOM 220 CB LYS B 14 -5.143 -1.321 -0.704 1.00 0.31 C ATOM 221 CG LYS B 14 -5.983 -2.528 -0.286 1.00 0.38 C ATOM 222 CD LYS B 14 -7.100 -2.078 0.659 1.00 1.23 C ATOM 223 CE LYS B 14 -7.228 -3.078 1.811 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.104 -4.160 1.285 1.00 1.83 N ATOM 0 H LYS B 14 -5.250 -2.396 -2.863 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.793 -0.208 -1.573 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.144 -1.645 -0.995 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -5.024 -0.640 0.139 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.410 -3.008 -1.166 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.353 -3.268 0.207 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.882 -1.084 1.049 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -8.043 -2.008 0.117 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.254 -3.467 2.106 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.665 -2.610 2.693 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.239 -4.885 2.019 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.027 -3.761 1.019 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -7.659 -4.591 0.450 1.00 1.83 H new ATOM 238 N GLN B 15 -3.966 0.239 -3.134 1.00 0.25 N ATOM 239 CA GLN B 15 -3.055 1.262 -3.705 1.00 0.24 C ATOM 240 C GLN B 15 -3.784 2.054 -4.783 1.00 0.28 C ATOM 241 O GLN B 15 -3.779 3.263 -4.785 1.00 0.28 O ATOM 242 CB GLN B 15 -1.919 0.442 -4.321 1.00 0.24 C ATOM 243 CG GLN B 15 -0.663 0.587 -3.469 1.00 0.25 C ATOM 244 CD GLN B 15 0.203 -0.659 -3.642 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.297 -0.591 -4.167 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.248 -1.807 -3.216 1.00 0.33 N ATOM 0 H GLN B 15 -3.743 -0.720 -3.400 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.699 1.980 -2.966 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.208 -0.607 -4.385 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.722 0.781 -5.338 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.107 1.476 -3.767 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.932 0.716 -2.421 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.166 -1.862 -2.776 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.318 -2.649 -3.323 1.00 0.33 H new ATOM 255 N ALA B 16 -4.415 1.377 -5.696 1.00 0.35 N ATOM 256 CA ALA B 16 -5.151 2.099 -6.773 1.00 0.41 C ATOM 257 C ALA B 16 -6.350 2.826 -6.173 1.00 0.40 C ATOM 258 O ALA B 16 -6.788 3.838 -6.685 1.00 0.43 O ATOM 259 CB ALA B 16 -5.601 1.017 -7.755 1.00 0.48 C ATOM 0 H ALA B 16 -4.455 0.359 -5.746 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.536 2.849 -7.270 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.151 1.477 -8.576 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.728 0.497 -8.149 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.246 0.304 -7.241 1.00 0.48 H new ATOM 265 N GLN B 17 -6.869 2.345 -5.073 1.00 0.40 N ATOM 266 CA GLN B 17 -8.014 3.054 -4.440 1.00 0.42 C ATOM 267 C GLN B 17 -7.452 4.227 -3.656 1.00 0.37 C ATOM 268 O GLN B 17 -8.036 5.292 -3.584 1.00 0.40 O ATOM 269 CB GLN B 17 -8.669 2.035 -3.508 1.00 0.45 C ATOM 270 CG GLN B 17 -9.614 1.138 -4.309 1.00 0.53 C ATOM 271 CD GLN B 17 -10.852 1.938 -4.720 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.810 2.022 -3.977 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.873 2.532 -5.881 1.00 1.33 N ATOM 0 H GLN B 17 -6.553 1.503 -4.593 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.742 3.434 -5.157 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.905 1.430 -3.020 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.220 2.549 -2.721 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.106 0.755 -5.194 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.908 0.275 -3.711 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.069 2.461 -6.505 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -11.694 3.067 -6.165 1.00 1.33 H new ATOM 282 N TRP B 18 -6.295 4.036 -3.098 1.00 0.32 N ATOM 283 CA TRP B 18 -5.635 5.125 -2.342 1.00 0.30 C ATOM 284 C TRP B 18 -5.020 6.106 -3.335 1.00 0.31 C ATOM 285 O TRP B 18 -5.172 7.306 -3.231 1.00 0.35 O ATOM 286 CB TRP B 18 -4.522 4.435 -1.555 1.00 0.25 C ATOM 287 CG TRP B 18 -3.682 5.482 -0.907 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.796 5.931 0.360 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.603 6.226 -1.504 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.849 6.923 0.562 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.083 7.130 -0.560 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.033 6.192 -2.770 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.025 7.977 -0.876 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -0.977 7.028 -3.095 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.471 7.921 -2.157 1.00 0.38 C ATOM 0 H TRP B 18 -5.773 3.160 -3.135 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.322 5.670 -1.695 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.946 3.770 -0.802 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.915 3.819 -2.218 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.506 5.577 1.093 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.735 7.436 1.436 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.417 5.506 -3.510 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.638 8.668 -0.141 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.544 6.986 -4.083 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.350 8.571 -2.419 1.00 0.38 H new ATOM 306 N LYS B 19 -4.321 5.579 -4.295 1.00 0.30 N ATOM 307 CA LYS B 19 -3.664 6.433 -5.316 1.00 0.37 C ATOM 308 C LYS B 19 -4.730 7.238 -6.029 1.00 0.46 C ATOM 309 O LYS B 19 -4.524 8.374 -6.408 1.00 0.70 O ATOM 310 CB LYS B 19 -2.984 5.464 -6.286 1.00 0.40 C ATOM 311 CG LYS B 19 -1.688 4.922 -5.677 1.00 0.49 C ATOM 312 CD LYS B 19 -0.954 4.073 -6.717 1.00 0.96 C ATOM 313 CE LYS B 19 0.547 4.100 -6.427 1.00 1.30 C ATOM 314 NZ LYS B 19 0.752 3.069 -5.371 1.00 1.92 N ATOM 0 H LYS B 19 -4.175 4.577 -4.417 1.00 0.30 H new ATOM 0 HA LYS B 19 -2.942 7.129 -4.888 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.657 4.639 -6.518 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.767 5.972 -7.226 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.054 5.746 -5.351 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.911 4.323 -4.794 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.322 3.047 -6.691 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.149 4.456 -7.719 1.00 0.96 H new ATOM 0 HE2 LYS B 19 1.126 3.870 -7.321 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.866 5.085 -6.085 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.771 2.919 -5.226 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.320 3.392 -4.482 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.309 2.176 -5.667 1.00 1.92 H new ATOM 328 N ALA B 20 -5.880 6.655 -6.205 1.00 0.44 N ATOM 329 CA ALA B 20 -6.966 7.392 -6.882 1.00 0.52 C ATOM 330 C ALA B 20 -7.350 8.619 -6.056 1.00 0.56 C ATOM 331 O ALA B 20 -7.787 9.624 -6.582 1.00 0.74 O ATOM 332 CB ALA B 20 -8.137 6.423 -6.956 1.00 0.55 C ATOM 0 H ALA B 20 -6.109 5.706 -5.910 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.669 7.739 -7.872 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -8.980 6.908 -7.449 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.843 5.540 -7.524 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.428 6.126 -5.948 1.00 0.55 H new ATOM 338 N ALA B 21 -7.189 8.541 -4.761 1.00 0.54 N ATOM 339 CA ALA B 21 -7.545 9.702 -3.898 1.00 0.66 C ATOM 340 C ALA B 21 -6.323 10.191 -3.131 1.00 0.73 C ATOM 341 O ALA B 21 -6.428 10.765 -2.065 1.00 0.99 O ATOM 342 CB ALA B 21 -8.617 9.181 -2.943 1.00 0.71 C ATOM 0 H ALA B 21 -6.827 7.726 -4.266 1.00 0.54 H new ATOM 0 HA ALA B 21 -7.905 10.550 -4.481 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.929 9.983 -2.274 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.476 8.831 -3.516 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.212 8.357 -2.356 1.00 0.71 H new ATOM 348 N ASN B 22 -5.172 9.990 -3.691 1.00 0.73 N ATOM 349 CA ASN B 22 -3.918 10.462 -3.031 1.00 0.88 C ATOM 350 C ASN B 22 -2.818 10.704 -4.069 1.00 1.08 C ATOM 351 O ASN B 22 -1.707 10.235 -3.917 1.00 0.00 O ATOM 352 CB ASN B 22 -3.495 9.359 -2.068 1.00 0.93 C ATOM 353 CG ASN B 22 -4.528 9.234 -0.951 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.787 10.180 -0.234 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.128 8.098 -0.777 1.00 0.94 N ATOM 0 H ASN B 22 -5.037 9.516 -4.584 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.085 11.405 -2.510 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.403 8.412 -2.600 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.515 9.585 -1.648 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.821 7.996 -0.036 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.907 7.307 -1.382 1.00 0.94 H new ATOM 362 N PRO B 23 -3.154 11.464 -5.076 1.00 0.00 N ATOM 363 CA PRO B 23 -2.174 11.808 -6.120 1.00 0.00 C ATOM 364 C PRO B 23 -1.166 12.765 -5.492 1.00 0.00 C ATOM 365 O PRO B 23 -0.002 12.792 -5.838 1.00 0.00 O ATOM 366 CB PRO B 23 -3.011 12.481 -7.204 1.00 0.00 C ATOM 367 CG PRO B 23 -4.216 12.995 -6.490 1.00 0.00 C ATOM 368 CD PRO B 23 -4.453 12.074 -5.321 1.00 0.00 C ATOM 0 HA PRO B 23 -1.617 10.967 -6.533 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.460 13.290 -7.684 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.286 11.775 -7.987 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.057 14.018 -6.150 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.081 13.010 -7.153 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -4.806 12.622 -4.448 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.208 11.323 -5.553 1.00 0.00 H new