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= -0.063 F(o=-1.7,f=-0.063) USER MOD Single : B 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.51! C(o=-6.2!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.389 -9.287 -1.204 1.00 0.61 N ATOM 81 CA ARG B 7 1.036 -8.827 -0.825 1.00 0.80 C ATOM 82 C ARG B 7 0.782 -7.445 -1.424 1.00 0.65 C ATOM 83 O ARG B 7 -0.322 -7.113 -1.807 1.00 0.56 O ATOM 84 CB ARG B 7 1.040 -8.766 0.705 1.00 1.16 C ATOM 85 CG ARG B 7 -0.246 -8.087 1.198 1.00 1.10 C ATOM 86 CD ARG B 7 -0.086 -7.671 2.662 1.00 0.92 C ATOM 87 NE ARG B 7 -0.912 -6.441 2.819 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.215 -6.497 2.777 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.834 -7.638 2.592 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.901 -5.398 2.923 1.00 1.61 N ATOM 0 HA ARG B 7 0.251 -9.489 -1.191 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.114 -9.772 1.119 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.912 -8.213 1.054 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.465 -7.213 0.584 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -1.090 -8.769 1.095 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.425 -8.460 3.333 1.00 0.92 H new ATOM 0 HD3 ARG B 7 0.959 -7.475 2.902 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.452 -5.542 2.961 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.296 -8.497 2.479 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.853 -7.666 2.561 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.419 -4.511 3.068 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.920 -5.425 2.893 1.00 1.61 H new ATOM 104 N ARG B 8 1.808 -6.641 -1.517 1.00 0.68 N ATOM 105 CA ARG B 8 1.644 -5.279 -2.098 1.00 0.67 C ATOM 106 C ARG B 8 1.050 -5.396 -3.487 1.00 0.48 C ATOM 107 O ARG B 8 0.190 -4.626 -3.869 1.00 0.50 O ATOM 108 CB ARG B 8 3.055 -4.696 -2.155 1.00 0.77 C ATOM 109 CG ARG B 8 2.998 -3.188 -1.911 1.00 0.73 C ATOM 110 CD ARG B 8 2.891 -2.912 -0.408 1.00 0.73 C ATOM 111 NE ARG B 8 4.041 -3.643 0.208 1.00 0.85 N ATOM 112 CZ ARG B 8 5.269 -3.213 0.053 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.515 -2.134 -0.640 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.256 -3.869 0.598 1.00 1.16 N ATOM 0 H ARG B 8 2.755 -6.871 -1.214 1.00 0.68 H new ATOM 0 HA ARG B 8 0.978 -4.646 -1.512 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.686 -5.172 -1.405 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.505 -4.900 -3.127 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.890 -2.710 -2.316 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.142 -2.758 -2.431 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.946 -1.844 -0.199 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.940 -3.266 -0.009 1.00 0.73 H new ATOM 0 HE ARG B 8 3.867 -4.486 0.755 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.747 -1.616 -1.067 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.475 -1.809 -0.754 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.070 -4.712 1.141 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.214 -3.539 0.481 1.00 1.16 H new ATOM 128 N GLU B 9 1.457 -6.381 -4.231 1.00 0.38 N ATOM 129 CA GLU B 9 0.853 -6.560 -5.576 1.00 0.34 C ATOM 130 C GLU B 9 -0.630 -6.826 -5.367 1.00 0.31 C ATOM 131 O GLU B 9 -1.472 -6.418 -6.144 1.00 0.34 O ATOM 132 CB GLU B 9 1.559 -7.764 -6.200 1.00 0.40 C ATOM 133 CG GLU B 9 3.055 -7.462 -6.347 1.00 0.59 C ATOM 134 CD GLU B 9 3.469 -7.611 -7.813 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.746 -7.123 -8.665 1.00 1.88 O ATOM 136 OE2 GLU B 9 4.503 -8.213 -8.058 1.00 1.73 O ATOM 0 H GLU B 9 2.171 -7.061 -3.972 1.00 0.38 H new ATOM 0 HA GLU B 9 0.963 -5.694 -6.229 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.415 -8.646 -5.576 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.125 -7.988 -7.175 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.268 -6.451 -6.000 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.636 -8.142 -5.724 1.00 0.59 H new ATOM 143 N ARG B 10 -0.950 -7.459 -4.273 1.00 0.31 N ATOM 144 CA ARG B 10 -2.369 -7.706 -3.942 1.00 0.38 C ATOM 145 C ARG B 10 -2.967 -6.406 -3.418 1.00 0.35 C ATOM 146 O ARG B 10 -4.171 -6.252 -3.337 1.00 0.40 O ATOM 147 CB ARG B 10 -2.353 -8.779 -2.852 1.00 0.46 C ATOM 148 CG ARG B 10 -2.983 -10.066 -3.387 1.00 0.73 C ATOM 149 CD ARG B 10 -2.416 -11.266 -2.625 1.00 0.67 C ATOM 150 NE ARG B 10 -2.959 -12.465 -3.327 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.881 -13.652 -2.775 1.00 2.12 C ATOM 152 NH1 ARG B 10 -2.324 -13.809 -1.601 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.361 -14.690 -3.405 1.00 3.14 N ATOM 0 H ARG B 10 -0.279 -7.816 -3.593 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.962 -8.033 -4.796 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.329 -8.970 -2.531 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.902 -8.431 -1.977 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.066 -10.028 -3.273 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.778 -10.168 -4.453 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.326 -11.262 -2.638 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.722 -11.249 -1.579 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.394 -12.361 -4.244 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.944 -13.003 -1.105 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -2.270 -14.738 -1.182 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -3.794 -14.575 -4.321 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.303 -15.616 -2.981 1.00 3.14 H new ATOM 167 N ARG B 11 -2.130 -5.457 -3.076 1.00 0.29 N ATOM 168 CA ARG B 11 -2.650 -4.166 -2.579 1.00 0.29 C ATOM 169 C ARG B 11 -2.777 -3.175 -3.728 1.00 0.24 C ATOM 170 O ARG B 11 -3.172 -2.048 -3.525 1.00 0.25 O ATOM 171 CB ARG B 11 -1.632 -3.665 -1.556 1.00 0.32 C ATOM 172 CG ARG B 11 -1.607 -4.595 -0.329 1.00 0.41 C ATOM 173 CD ARG B 11 -3.027 -4.774 0.219 1.00 0.55 C ATOM 174 NE ARG B 11 -3.234 -6.252 0.235 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.438 -6.762 0.343 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.488 -5.989 0.440 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.589 -8.058 0.354 1.00 1.76 N ATOM 0 H ARG B 11 -1.114 -5.529 -3.123 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.639 -4.277 -2.134 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.642 -3.622 -2.009 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.885 -2.651 -1.247 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.189 -5.563 -0.604 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.960 -4.177 0.442 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.124 -4.348 1.218 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.763 -4.276 -0.413 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.429 -6.874 0.161 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.377 -4.975 0.432 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.418 -6.400 0.523 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.774 -8.667 0.279 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.522 -8.462 0.438 1.00 1.76 H new ATOM 191 N ALA B 12 -2.474 -3.577 -4.939 1.00 0.24 N ATOM 192 CA ALA B 12 -2.628 -2.621 -6.078 1.00 0.28 C ATOM 193 C ALA B 12 -4.059 -2.087 -6.058 1.00 0.31 C ATOM 194 O ALA B 12 -4.332 -0.981 -6.482 1.00 0.33 O ATOM 195 CB ALA B 12 -2.367 -3.443 -7.340 1.00 0.34 C ATOM 0 H ALA B 12 -2.134 -4.507 -5.184 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.947 -1.771 -6.026 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.463 -2.803 -8.217 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.360 -3.858 -7.302 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.092 -4.255 -7.402 1.00 0.34 H new ATOM 201 N GLU B 13 -4.969 -2.863 -5.523 1.00 0.34 N ATOM 202 CA GLU B 13 -6.376 -2.402 -5.422 1.00 0.41 C ATOM 203 C GLU B 13 -6.469 -1.396 -4.280 1.00 0.38 C ATOM 204 O GLU B 13 -7.215 -0.440 -4.341 1.00 0.42 O ATOM 205 CB GLU B 13 -7.200 -3.655 -5.120 1.00 0.48 C ATOM 206 CG GLU B 13 -7.108 -4.626 -6.299 1.00 0.52 C ATOM 207 CD GLU B 13 -7.768 -5.953 -5.919 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.877 -5.916 -5.414 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.152 -6.982 -6.139 1.00 1.15 O ATOM 0 H GLU B 13 -4.792 -3.797 -5.153 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.736 -1.917 -6.329 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.833 -4.134 -4.212 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.240 -3.384 -4.939 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.600 -4.200 -7.174 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.065 -4.790 -6.568 1.00 0.52 H new ATOM 216 N LYS B 14 -5.680 -1.584 -3.250 1.00 0.33 N ATOM 217 CA LYS B 14 -5.688 -0.611 -2.126 1.00 0.33 C ATOM 218 C LYS B 14 -4.859 0.595 -2.561 1.00 0.28 C ATOM 219 O LYS B 14 -5.150 1.730 -2.242 1.00 0.30 O ATOM 220 CB LYS B 14 -5.020 -1.344 -0.961 1.00 0.31 C ATOM 221 CG LYS B 14 -5.849 -2.572 -0.580 1.00 0.38 C ATOM 222 CD LYS B 14 -7.226 -2.132 -0.072 1.00 1.23 C ATOM 223 CE LYS B 14 -8.320 -2.789 -0.916 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.382 -1.753 -1.044 1.00 1.83 N ATOM 0 H LYS B 14 -5.035 -2.367 -3.144 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.682 -0.264 -1.844 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.011 -1.647 -1.240 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.927 -0.676 -0.104 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.962 -3.228 -1.443 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.333 -3.145 0.190 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.344 -2.411 0.975 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.314 -1.047 -0.125 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.939 -3.087 -1.893 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -8.703 -3.689 -0.435 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.168 -2.130 -1.611 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.730 -1.494 -0.099 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.991 -0.911 -1.512 1.00 1.83 H new ATOM 238 N GLN B 15 -3.833 0.324 -3.314 1.00 0.25 N ATOM 239 CA GLN B 15 -2.945 1.393 -3.834 1.00 0.24 C ATOM 240 C GLN B 15 -3.683 2.207 -4.892 1.00 0.28 C ATOM 241 O GLN B 15 -3.718 3.415 -4.843 1.00 0.28 O ATOM 242 CB GLN B 15 -1.779 0.627 -4.466 1.00 0.24 C ATOM 243 CG GLN B 15 -0.536 0.776 -3.594 1.00 0.25 C ATOM 244 CD GLN B 15 0.359 -0.447 -3.786 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.041 -1.602 -3.330 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.429 -0.353 -4.356 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.568 -0.619 -3.597 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.618 2.092 -3.064 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.037 -0.427 -4.571 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.581 1.008 -5.468 1.00 0.24 H new ATOM 0 HG2 GLN B 15 0.005 1.684 -3.862 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.821 0.873 -2.546 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.740 0.551 -4.712 1.00 0.33 H new ATOM 0 HE22 GLN B 15 2.016 -1.178 -4.478 1.00 0.33 H new ATOM 255 N ALA B 16 -4.277 1.549 -5.844 1.00 0.35 N ATOM 256 CA ALA B 16 -5.020 2.293 -6.903 1.00 0.41 C ATOM 257 C ALA B 16 -6.254 2.953 -6.294 1.00 0.40 C ATOM 258 O ALA B 16 -6.722 3.967 -6.775 1.00 0.43 O ATOM 259 CB ALA B 16 -5.417 1.241 -7.938 1.00 0.48 C ATOM 0 H ALA B 16 -4.283 0.533 -5.938 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.422 3.084 -7.355 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -5.968 1.718 -8.748 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.520 0.768 -8.338 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.046 0.486 -7.466 1.00 0.48 H new ATOM 265 N GLN B 17 -6.766 2.413 -5.218 1.00 0.40 N ATOM 266 CA GLN B 17 -7.945 3.054 -4.574 1.00 0.42 C ATOM 267 C GLN B 17 -7.437 4.223 -3.746 1.00 0.37 C ATOM 268 O GLN B 17 -8.063 5.261 -3.648 1.00 0.40 O ATOM 269 CB GLN B 17 -8.564 1.977 -3.682 1.00 0.45 C ATOM 270 CG GLN B 17 -9.480 1.083 -4.520 1.00 0.53 C ATOM 271 CD GLN B 17 -10.922 1.583 -4.410 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.350 2.411 -5.189 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.693 1.111 -3.470 1.00 1.33 N ATOM 0 H GLN B 17 -6.422 1.567 -4.764 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.682 3.428 -5.285 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.779 1.379 -3.219 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.131 2.440 -2.874 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.160 1.091 -5.562 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.414 0.051 -4.174 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.333 0.416 -2.816 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.656 1.437 -3.389 1.00 1.33 H new ATOM 282 N TRP B 18 -6.277 4.060 -3.180 1.00 0.32 N ATOM 283 CA TRP B 18 -5.667 5.150 -2.384 1.00 0.30 C ATOM 284 C TRP B 18 -5.086 6.186 -3.339 1.00 0.31 C ATOM 285 O TRP B 18 -5.287 7.375 -3.197 1.00 0.35 O ATOM 286 CB TRP B 18 -4.533 4.479 -1.611 1.00 0.25 C ATOM 287 CG TRP B 18 -3.721 5.533 -0.936 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.843 5.944 0.342 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.661 6.321 -1.515 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.919 6.953 0.571 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.163 7.210 -0.546 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.093 6.337 -2.781 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.127 8.092 -0.837 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.062 7.209 -3.081 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.575 8.086 -2.119 1.00 0.38 C ATOM 0 H TRP B 18 -5.721 3.207 -3.237 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.380 5.646 -1.725 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.938 3.785 -0.874 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.908 3.897 -2.288 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.543 5.553 1.066 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.814 7.443 1.459 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.460 5.662 -3.540 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.756 8.770 -0.083 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.632 7.208 -4.072 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.230 8.763 -2.363 1.00 0.38 H new ATOM 306 N LYS B 19 -4.363 5.719 -4.312 1.00 0.30 N ATOM 307 CA LYS B 19 -3.740 6.633 -5.303 1.00 0.37 C ATOM 308 C LYS B 19 -4.839 7.416 -5.988 1.00 0.46 C ATOM 309 O LYS B 19 -4.683 8.573 -6.327 1.00 0.70 O ATOM 310 CB LYS B 19 -3.019 5.730 -6.306 1.00 0.40 C ATOM 311 CG LYS B 19 -1.688 5.244 -5.726 1.00 0.49 C ATOM 312 CD LYS B 19 -0.853 4.600 -6.835 1.00 0.96 C ATOM 313 CE LYS B 19 0.018 3.491 -6.241 1.00 1.30 C ATOM 314 NZ LYS B 19 0.917 3.072 -7.352 1.00 1.92 N ATOM 0 H LYS B 19 -4.174 4.728 -4.465 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.046 7.341 -4.850 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.649 4.875 -6.554 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.842 6.275 -7.233 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.144 6.080 -5.285 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.868 4.524 -4.927 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.506 4.190 -7.605 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.226 5.351 -7.315 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.589 3.853 -5.386 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.590 2.657 -5.889 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.546 2.313 -7.022 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.346 2.726 -8.149 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 1.488 3.884 -7.662 1.00 1.92 H new ATOM 328 N ALA B 20 -5.964 6.790 -6.182 1.00 0.44 N ATOM 329 CA ALA B 20 -7.084 7.501 -6.833 1.00 0.52 C ATOM 330 C ALA B 20 -7.497 8.700 -5.979 1.00 0.56 C ATOM 331 O ALA B 20 -7.960 9.705 -6.483 1.00 0.74 O ATOM 332 CB ALA B 20 -8.222 6.491 -6.908 1.00 0.55 C ATOM 0 H ALA B 20 -6.151 5.823 -5.918 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.814 7.875 -7.821 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.088 6.953 -7.382 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.905 5.628 -7.494 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.488 6.168 -5.902 1.00 0.55 H new ATOM 338 N ALA B 21 -7.331 8.596 -4.687 1.00 0.54 N ATOM 339 CA ALA B 21 -7.710 9.728 -3.796 1.00 0.66 C ATOM 340 C ALA B 21 -6.493 10.237 -3.036 1.00 0.73 C ATOM 341 O ALA B 21 -6.598 10.793 -1.959 1.00 0.99 O ATOM 342 CB ALA B 21 -8.754 9.157 -2.838 1.00 0.71 C ATOM 0 H ALA B 21 -6.950 7.777 -4.212 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.103 10.576 -4.356 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.081 9.936 -2.149 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.610 8.793 -3.407 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.317 8.333 -2.273 1.00 0.71 H new ATOM 348 N ASN B 22 -5.344 10.072 -3.613 1.00 0.73 N ATOM 349 CA ASN B 22 -4.092 10.562 -2.967 1.00 0.88 C ATOM 350 C ASN B 22 -3.018 10.844 -4.023 1.00 1.08 C ATOM 351 O ASN B 22 -1.898 10.388 -3.904 1.00 0.00 O ATOM 352 CB ASN B 22 -3.630 9.453 -2.030 1.00 0.93 C ATOM 353 CG ASN B 22 -4.640 9.287 -0.897 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.213 8.135 -0.731 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -4.907 10.215 -0.160 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.211 9.614 -4.515 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.268 11.492 -2.426 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.528 8.517 -2.580 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.648 9.692 -1.623 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.454 11.119 -0.294 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.584 10.090 0.593 1.00 0.94 H new ATOM 362 N PRO B 23 -3.390 11.616 -5.008 1.00 0.00 N ATOM 363 CA PRO B 23 -2.443 11.994 -6.072 1.00 0.00 C ATOM 364 C PRO B 23 -1.426 12.946 -5.460 1.00 0.00 C ATOM 365 O PRO B 23 -0.279 12.998 -5.852 1.00 0.00 O ATOM 366 CB PRO B 23 -3.319 12.685 -7.114 1.00 0.00 C ATOM 367 CG PRO B 23 -4.505 13.170 -6.349 1.00 0.00 C ATOM 368 CD PRO B 23 -4.705 12.210 -5.206 1.00 0.00 C ATOM 0 HA PRO B 23 -1.891 11.166 -6.517 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.791 13.510 -7.591 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.613 11.995 -7.905 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.340 14.182 -5.980 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.389 13.203 -6.986 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.049 12.724 -4.309 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.452 11.454 -5.447 1.00 0.00 H new