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= -0.54 F(o=-3.4,f=-0.54) USER MOD Single : B 17 GLN : amide:sc= -0.1 X(o=-0.1,f=-0.48) USER MOD Single : B 19 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.227) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.97! C(o=-6.6!,f=-6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.372 -9.356 -1.146 1.00 0.61 N ATOM 81 CA ARG B 7 1.030 -8.961 -0.673 1.00 0.80 C ATOM 82 C ARG B 7 0.673 -7.598 -1.264 1.00 0.65 C ATOM 83 O ARG B 7 -0.474 -7.309 -1.538 1.00 0.56 O ATOM 84 CB ARG B 7 1.151 -8.886 0.848 1.00 1.16 C ATOM 85 CG ARG B 7 -0.141 -8.313 1.441 1.00 1.10 C ATOM 86 CD ARG B 7 0.117 -7.865 2.877 1.00 0.92 C ATOM 87 NE ARG B 7 -0.708 -6.639 3.068 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.003 -6.712 3.172 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.619 -7.866 3.106 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.683 -5.615 3.340 1.00 1.08 N ATOM 0 HA ARG B 7 0.248 -9.659 -0.972 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.341 -9.878 1.257 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.999 -8.259 1.125 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.487 -7.471 0.842 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.930 -9.065 1.419 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.166 -8.642 3.587 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.174 -7.655 3.038 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.251 -5.729 3.118 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.083 -8.723 2.971 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.635 -7.907 3.189 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.200 -4.718 3.388 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.699 -5.652 3.424 1.00 1.08 H new ATOM 104 N ARG B 8 1.659 -6.768 -1.474 1.00 0.68 N ATOM 105 CA ARG B 8 1.394 -5.424 -2.060 1.00 0.67 C ATOM 106 C ARG B 8 0.675 -5.589 -3.385 1.00 0.48 C ATOM 107 O ARG B 8 -0.239 -4.850 -3.699 1.00 0.50 O ATOM 108 CB ARG B 8 2.774 -4.799 -2.265 1.00 0.77 C ATOM 109 CG ARG B 8 2.712 -3.305 -1.949 1.00 0.73 C ATOM 110 CD ARG B 8 2.726 -3.096 -0.431 1.00 0.73 C ATOM 111 NE ARG B 8 3.929 -3.841 0.057 1.00 0.85 N ATOM 112 CZ ARG B 8 5.138 -3.398 -0.182 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.322 -2.295 -0.853 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.169 -4.068 0.255 1.00 1.16 N ATOM 0 H ARG B 8 2.638 -6.964 -1.264 1.00 0.68 H new ATOM 0 HA ARG B 8 0.766 -4.801 -1.424 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.505 -5.287 -1.620 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.104 -4.950 -3.293 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.559 -2.792 -2.404 1.00 0.73 H new ATOM 0 HG3 ARG B 8 1.809 -2.870 -2.377 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.790 -2.037 -0.180 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.814 -3.478 0.027 1.00 0.73 H new ATOM 0 HE ARG B 8 3.805 -4.706 0.583 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.520 -1.768 -1.198 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.268 -1.959 -1.033 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.031 -4.932 0.780 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.113 -3.728 0.072 1.00 1.16 H new ATOM 128 N GLU B 9 1.038 -6.578 -4.147 1.00 0.38 N ATOM 129 CA GLU B 9 0.314 -6.801 -5.423 1.00 0.34 C ATOM 130 C GLU B 9 -1.135 -7.098 -5.072 1.00 0.31 C ATOM 131 O GLU B 9 -2.056 -6.741 -5.781 1.00 0.34 O ATOM 132 CB GLU B 9 0.995 -7.997 -6.090 1.00 0.40 C ATOM 133 CG GLU B 9 2.456 -7.652 -6.397 1.00 0.59 C ATOM 134 CD GLU B 9 2.729 -7.845 -7.890 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.657 -8.975 -8.344 1.00 1.73 O ATOM 136 OE2 GLU B 9 3.003 -6.859 -8.555 1.00 1.88 O ATOM 0 H GLU B 9 1.794 -7.233 -3.946 1.00 0.38 H new ATOM 0 HA GLU B 9 0.335 -5.946 -6.099 1.00 0.34 H new ATOM 0 HB2 GLU B 9 0.946 -8.867 -5.436 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.472 -8.260 -7.010 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.664 -6.621 -6.110 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.120 -8.287 -5.811 1.00 0.59 H new ATOM 143 N ARG B 10 -1.334 -7.704 -3.933 1.00 0.31 N ATOM 144 CA ARG B 10 -2.708 -7.980 -3.461 1.00 0.38 C ATOM 145 C ARG B 10 -3.291 -6.681 -2.912 1.00 0.35 C ATOM 146 O ARG B 10 -4.484 -6.557 -2.714 1.00 0.40 O ATOM 147 CB ARG B 10 -2.551 -9.021 -2.349 1.00 0.46 C ATOM 148 CG ARG B 10 -3.203 -10.336 -2.775 1.00 0.73 C ATOM 149 CD ARG B 10 -2.505 -11.500 -2.066 1.00 0.67 C ATOM 150 NE ARG B 10 -3.345 -12.696 -2.365 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.947 -13.895 -2.013 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.808 -14.067 -1.394 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.697 -14.929 -2.285 1.00 3.14 N ATOM 0 H ARG B 10 -0.592 -8.020 -3.308 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.372 -8.346 -4.244 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.494 -9.181 -2.135 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.011 -8.657 -1.430 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.264 -10.327 -2.525 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.131 -10.458 -3.856 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.487 -11.632 -2.432 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.437 -11.324 -0.992 1.00 0.67 H new ATOM 0 HE ARG B 10 -4.236 -12.580 -2.847 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.218 -13.263 -1.180 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -1.510 -15.005 -1.126 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -4.586 -14.801 -2.768 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.394 -15.864 -2.014 1.00 3.14 H new ATOM 167 N ARG B 11 -2.450 -5.703 -2.681 1.00 0.29 N ATOM 168 CA ARG B 11 -2.949 -4.407 -2.166 1.00 0.29 C ATOM 169 C ARG B 11 -3.146 -3.430 -3.317 1.00 0.24 C ATOM 170 O ARG B 11 -3.505 -2.294 -3.103 1.00 0.25 O ATOM 171 CB ARG B 11 -1.867 -3.898 -1.213 1.00 0.32 C ATOM 172 CG ARG B 11 -1.744 -4.839 -0.005 1.00 0.41 C ATOM 173 CD ARG B 11 -3.112 -4.995 0.668 1.00 0.55 C ATOM 174 NE ARG B 11 -3.314 -6.470 0.764 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.496 -6.970 1.031 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.526 -6.187 1.220 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.647 -8.264 1.109 1.00 3.24 N ATOM 0 H ARG B 11 -1.442 -5.753 -2.829 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.910 -4.512 -1.662 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.912 -3.836 -1.734 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.112 -2.891 -0.876 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.373 -5.812 -0.326 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -1.021 -4.441 0.707 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.126 -4.527 1.653 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.900 -4.524 0.080 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.523 -7.097 0.620 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.415 -5.175 1.160 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -6.441 -6.588 1.427 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.848 -8.880 0.963 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.564 -8.659 1.316 1.00 3.24 H new ATOM 191 N ALA B 12 -2.944 -3.856 -4.541 1.00 0.24 N ATOM 192 CA ALA B 12 -3.166 -2.917 -5.681 1.00 0.28 C ATOM 193 C ALA B 12 -4.585 -2.363 -5.569 1.00 0.31 C ATOM 194 O ALA B 12 -4.877 -1.267 -6.006 1.00 0.33 O ATOM 195 CB ALA B 12 -3.008 -3.763 -6.943 1.00 0.34 C ATOM 0 H ALA B 12 -2.641 -4.796 -4.796 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.472 -2.077 -5.692 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -3.158 -3.136 -7.822 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -2.006 -4.192 -6.970 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.746 -4.565 -6.938 1.00 0.34 H new ATOM 201 N GLU B 13 -5.460 -3.110 -4.946 1.00 0.34 N ATOM 202 CA GLU B 13 -6.849 -2.628 -4.754 1.00 0.41 C ATOM 203 C GLU B 13 -6.847 -1.598 -3.627 1.00 0.38 C ATOM 204 O GLU B 13 -7.584 -0.632 -3.654 1.00 0.42 O ATOM 205 CB GLU B 13 -7.663 -3.866 -4.369 1.00 0.48 C ATOM 206 CG GLU B 13 -7.716 -4.833 -5.554 1.00 0.52 C ATOM 207 CD GLU B 13 -8.854 -5.833 -5.348 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.122 -6.169 -4.206 1.00 1.15 O ATOM 209 OE2 GLU B 13 -9.440 -6.245 -6.336 1.00 1.18 O ATOM 0 H GLU B 13 -5.266 -4.035 -4.563 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.268 -2.154 -5.642 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.212 -4.356 -3.506 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.672 -3.574 -4.079 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.867 -4.280 -6.481 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.767 -5.361 -5.649 1.00 0.52 H new ATOM 216 N LYS B 14 -5.986 -1.776 -2.655 1.00 0.33 N ATOM 217 CA LYS B 14 -5.897 -0.781 -1.553 1.00 0.33 C ATOM 218 C LYS B 14 -5.087 0.402 -2.070 1.00 0.28 C ATOM 219 O LYS B 14 -5.359 1.550 -1.783 1.00 0.30 O ATOM 220 CB LYS B 14 -5.152 -1.499 -0.425 1.00 0.31 C ATOM 221 CG LYS B 14 -6.005 -2.652 0.104 1.00 0.38 C ATOM 222 CD LYS B 14 -7.092 -2.101 1.029 1.00 1.23 C ATOM 223 CE LYS B 14 -8.240 -3.109 1.123 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.450 -2.292 1.423 1.00 1.83 N ATOM 0 H LYS B 14 -5.345 -2.566 -2.581 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.864 -0.416 -1.207 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.197 -1.878 -0.790 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.930 -0.799 0.380 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.459 -3.193 -0.726 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.380 -3.363 0.644 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.679 -1.910 2.020 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.460 -1.148 0.648 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.358 -3.660 0.190 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -8.056 -3.844 1.907 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.279 -2.915 1.502 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.312 -1.784 2.320 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.604 -1.606 0.657 1.00 1.83 H new ATOM 238 N GLN B 15 -4.100 0.098 -2.860 1.00 0.25 N ATOM 239 CA GLN B 15 -3.236 1.138 -3.466 1.00 0.24 C ATOM 240 C GLN B 15 -4.030 1.917 -4.507 1.00 0.28 C ATOM 241 O GLN B 15 -4.061 3.125 -4.498 1.00 0.28 O ATOM 242 CB GLN B 15 -2.111 0.340 -4.134 1.00 0.24 C ATOM 243 CG GLN B 15 -0.825 0.486 -3.328 1.00 0.25 C ATOM 244 CD GLN B 15 0.000 -0.791 -3.465 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.477 -1.905 -2.984 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.084 -0.777 -4.013 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.851 -0.857 -3.117 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.859 1.862 -2.743 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.390 -0.711 -4.203 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.955 0.696 -5.152 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.253 1.343 -3.685 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.058 0.672 -2.280 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.454 0.096 -4.388 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.624 -1.638 -4.098 1.00 0.33 H new ATOM 255 N ALA B 16 -4.677 1.229 -5.401 1.00 0.35 N ATOM 256 CA ALA B 16 -5.475 1.937 -6.441 1.00 0.41 C ATOM 257 C ALA B 16 -6.619 2.704 -5.782 1.00 0.40 C ATOM 258 O ALA B 16 -7.077 3.707 -6.295 1.00 0.43 O ATOM 259 CB ALA B 16 -6.012 0.839 -7.361 1.00 0.48 C ATOM 0 H ALA B 16 -4.690 0.211 -5.459 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.881 2.663 -6.996 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.611 1.289 -8.153 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.178 0.294 -7.802 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.631 0.151 -6.784 1.00 0.48 H new ATOM 265 N GLN B 17 -7.069 2.264 -4.634 1.00 0.40 N ATOM 266 CA GLN B 17 -8.159 3.008 -3.944 1.00 0.42 C ATOM 267 C GLN B 17 -7.538 4.206 -3.249 1.00 0.37 C ATOM 268 O GLN B 17 -8.084 5.291 -3.225 1.00 0.40 O ATOM 269 CB GLN B 17 -8.744 2.024 -2.932 1.00 0.45 C ATOM 270 CG GLN B 17 -9.912 1.268 -3.570 1.00 0.53 C ATOM 271 CD GLN B 17 -11.148 2.168 -3.600 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.513 2.754 -2.600 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.814 2.305 -4.715 1.00 1.33 N ATOM 0 H GLN B 17 -6.732 1.431 -4.151 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.936 3.371 -4.617 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.977 1.321 -2.607 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.084 2.558 -2.045 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.650 0.959 -4.582 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -10.124 0.361 -3.005 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.509 1.814 -5.555 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.639 2.903 -4.746 1.00 1.33 H new ATOM 282 N TRP B 18 -6.371 4.010 -2.713 1.00 0.32 N ATOM 283 CA TRP B 18 -5.655 5.123 -2.045 1.00 0.30 C ATOM 284 C TRP B 18 -5.092 6.052 -3.116 1.00 0.31 C ATOM 285 O TRP B 18 -5.213 7.258 -3.050 1.00 0.35 O ATOM 286 CB TRP B 18 -4.503 4.454 -1.299 1.00 0.25 C ATOM 287 CG TRP B 18 -3.596 5.512 -0.765 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.610 6.030 0.480 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.541 6.190 -1.474 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.618 7.000 0.564 1.00 0.31 N ATOM 291 CE2 TRP B 18 -1.929 7.122 -0.618 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.064 6.073 -2.771 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -0.869 7.914 -1.049 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.010 6.853 -3.212 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.408 7.774 -2.361 1.00 0.38 C ATOM 0 H TRP B 18 -5.878 3.117 -2.709 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.296 5.703 -1.381 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.887 3.840 -0.484 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.955 3.790 -1.968 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.279 5.740 1.277 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.426 7.553 1.400 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.521 5.364 -3.445 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.409 8.626 -0.380 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.652 6.746 -4.225 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.414 8.380 -2.713 1.00 0.38 H new ATOM 306 N LYS B 19 -4.475 5.471 -4.103 1.00 0.30 N ATOM 307 CA LYS B 19 -3.880 6.270 -5.205 1.00 0.37 C ATOM 308 C LYS B 19 -4.982 7.079 -5.854 1.00 0.46 C ATOM 309 O LYS B 19 -4.792 8.211 -6.254 1.00 0.70 O ATOM 310 CB LYS B 19 -3.315 5.251 -6.199 1.00 0.40 C ATOM 311 CG LYS B 19 -2.041 4.602 -5.647 1.00 0.49 C ATOM 312 CD LYS B 19 -1.607 3.470 -6.581 1.00 0.96 C ATOM 313 CE LYS B 19 -0.141 3.119 -6.317 1.00 1.30 C ATOM 314 NZ LYS B 19 0.061 1.798 -6.974 1.00 1.92 N ATOM 0 H LYS B 19 -4.356 4.462 -4.194 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.103 6.953 -4.862 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.061 4.483 -6.403 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.097 5.743 -7.147 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.247 5.345 -5.563 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.221 4.213 -4.645 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -2.235 2.593 -6.423 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.737 3.772 -7.620 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.527 3.873 -6.733 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.066 3.064 -5.248 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.450 1.123 -6.285 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.850 1.444 -7.329 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.725 1.903 -7.768 1.00 1.92 H new ATOM 328 N ALA B 20 -6.145 6.501 -5.948 1.00 0.44 N ATOM 329 CA ALA B 20 -7.272 7.234 -6.560 1.00 0.52 C ATOM 330 C ALA B 20 -7.556 8.502 -5.755 1.00 0.56 C ATOM 331 O ALA B 20 -8.001 9.502 -6.284 1.00 0.74 O ATOM 332 CB ALA B 20 -8.462 6.286 -6.492 1.00 0.55 C ATOM 0 H ALA B 20 -6.358 5.556 -5.627 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.059 7.535 -7.586 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.336 6.767 -6.930 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.234 5.375 -7.045 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.669 6.036 -5.451 1.00 0.55 H new ATOM 338 N ALA B 21 -7.296 8.464 -4.475 1.00 0.54 N ATOM 339 CA ALA B 21 -7.546 9.664 -3.629 1.00 0.66 C ATOM 340 C ALA B 21 -6.242 10.159 -3.012 1.00 0.73 C ATOM 341 O ALA B 21 -6.228 10.802 -1.982 1.00 0.99 O ATOM 342 CB ALA B 21 -8.525 9.200 -2.552 1.00 0.71 C ATOM 0 H ALA B 21 -6.922 7.654 -3.981 1.00 0.54 H new ATOM 0 HA ALA B 21 -7.951 10.497 -4.204 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.757 10.033 -1.888 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.442 8.844 -3.022 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.076 8.391 -1.976 1.00 0.71 H new ATOM 348 N ASN B 22 -5.157 9.882 -3.665 1.00 0.73 N ATOM 349 CA ASN B 22 -3.826 10.347 -3.166 1.00 0.88 C ATOM 350 C ASN B 22 -2.824 10.433 -4.324 1.00 1.08 C ATOM 351 O ASN B 22 -1.737 9.895 -4.245 1.00 0.00 O ATOM 352 CB ASN B 22 -3.358 9.310 -2.149 1.00 0.93 C ATOM 353 CG ASN B 22 -4.300 9.301 -0.948 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.934 8.207 -0.661 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -4.458 10.297 -0.272 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.127 9.348 -4.533 1.00 0.73 H new ATOM 0 HA ASN B 22 -3.900 11.338 -2.718 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.331 8.322 -2.609 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.343 9.538 -1.825 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -3.956 11.155 -0.503 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.092 10.276 0.527 1.00 0.94 H new ATOM 362 N PRO B 23 -3.216 11.133 -5.353 1.00 0.00 N ATOM 363 CA PRO B 23 -2.338 11.321 -6.519 1.00 0.00 C ATOM 364 C PRO B 23 -1.235 12.290 -6.117 1.00 0.00 C ATOM 365 O PRO B 23 -0.142 12.253 -6.629 1.00 0.00 O ATOM 366 CB PRO B 23 -3.256 11.915 -7.581 1.00 0.00 C ATOM 367 CG PRO B 23 -4.358 12.566 -6.813 1.00 0.00 C ATOM 368 CD PRO B 23 -4.491 11.816 -5.511 1.00 0.00 C ATOM 0 HA PRO B 23 -1.858 10.412 -6.883 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.726 12.637 -8.202 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.641 11.143 -8.248 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.133 13.617 -6.631 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.292 12.532 -7.375 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -4.684 12.494 -4.680 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.319 11.108 -5.543 1.00 0.00 H new