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= -0.0821 F(o=-2,f=-0.082) USER MOD Single : B 17 GLN : amide:sc= -0.0559 X(o=-0.056,f=0) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.76! C(o=-6.3!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.655 -9.242 -1.181 1.00 0.61 N ATOM 81 CA ARG B 7 1.287 -8.804 -0.837 1.00 0.80 C ATOM 82 C ARG B 7 1.023 -7.429 -1.454 1.00 0.65 C ATOM 83 O ARG B 7 -0.080 -7.118 -1.855 1.00 0.56 O ATOM 84 CB ARG B 7 1.252 -8.730 0.692 1.00 1.16 C ATOM 85 CG ARG B 7 -0.034 -8.031 1.149 1.00 1.10 C ATOM 86 CD ARG B 7 0.106 -7.608 2.612 1.00 0.92 C ATOM 87 NE ARG B 7 -0.687 -6.353 2.736 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.991 -6.379 2.680 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.631 -7.510 2.510 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.652 -5.261 2.795 1.00 1.08 N ATOM 0 HA ARG B 7 0.524 -9.484 -1.216 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.301 -9.733 1.115 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.122 -8.186 1.059 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.228 -7.159 0.524 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.886 -8.702 1.033 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.272 -8.380 3.282 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.151 -7.441 2.875 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.206 -5.463 2.866 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.110 -8.382 2.420 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.650 -7.518 2.468 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.150 -4.383 2.927 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.671 -5.264 2.753 1.00 1.08 H new ATOM 104 N ARG B 8 2.035 -6.609 -1.536 1.00 0.68 N ATOM 105 CA ARG B 8 1.856 -5.254 -2.130 1.00 0.67 C ATOM 106 C ARG B 8 1.295 -5.394 -3.531 1.00 0.48 C ATOM 107 O ARG B 8 0.424 -4.648 -3.936 1.00 0.50 O ATOM 108 CB ARG B 8 3.256 -4.642 -2.159 1.00 0.77 C ATOM 109 CG ARG B 8 3.162 -3.129 -1.961 1.00 0.73 C ATOM 110 CD ARG B 8 3.043 -2.811 -0.468 1.00 0.73 C ATOM 111 NE ARG B 8 4.229 -3.465 0.168 1.00 0.85 N ATOM 112 CZ ARG B 8 5.430 -2.965 0.023 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.620 -1.881 -0.680 1.00 1.16 N ATOM 114 NH2 ARG B 8 6.449 -3.555 0.587 1.00 1.43 N ATOM 0 H ARG B 8 2.980 -6.820 -1.216 1.00 0.68 H new ATOM 0 HA ARG B 8 1.164 -4.630 -1.564 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.872 -5.083 -1.376 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.741 -4.865 -3.110 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.044 -2.642 -2.377 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.298 -2.735 -2.497 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.046 -1.735 -0.293 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.111 -3.199 -0.056 1.00 0.73 H new ATOM 0 HE ARG B 8 4.100 -4.312 0.722 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.828 -1.415 -1.123 1.00 1.16 H new ATOM 0 HH12 ARG B 8 6.560 -1.500 -0.786 1.00 1.16 H new ATOM 0 HH21 ARG B 8 6.307 -4.402 1.138 1.00 1.43 H new ATOM 0 HH22 ARG B 8 7.387 -3.169 0.477 1.00 1.43 H new ATOM 128 N GLU B 9 1.742 -6.372 -4.261 1.00 0.38 N ATOM 129 CA GLU B 9 1.169 -6.572 -5.617 1.00 0.34 C ATOM 130 C GLU B 9 -0.314 -6.866 -5.437 1.00 0.31 C ATOM 131 O GLU B 9 -1.144 -6.499 -6.247 1.00 0.34 O ATOM 132 CB GLU B 9 1.913 -7.767 -6.217 1.00 0.40 C ATOM 133 CG GLU B 9 3.385 -7.399 -6.431 1.00 0.59 C ATOM 134 CD GLU B 9 3.692 -7.354 -7.929 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.293 -6.394 -8.568 1.00 1.73 O ATOM 136 OE2 GLU B 9 4.321 -8.281 -8.414 1.00 1.88 O ATOM 0 H GLU B 9 2.468 -7.033 -3.984 1.00 0.38 H new ATOM 0 HA GLU B 9 1.274 -5.709 -6.274 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.835 -8.628 -5.553 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.457 -8.054 -7.165 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.598 -6.431 -5.977 1.00 0.59 H new ATOM 0 HG3 GLU B 9 4.028 -8.130 -5.940 1.00 0.59 H new ATOM 143 N ARG B 10 -0.645 -7.478 -4.334 1.00 0.31 N ATOM 144 CA ARG B 10 -2.066 -7.752 -4.028 1.00 0.38 C ATOM 145 C ARG B 10 -2.703 -6.461 -3.531 1.00 0.35 C ATOM 146 O ARG B 10 -3.911 -6.336 -3.465 1.00 0.40 O ATOM 147 CB ARG B 10 -2.046 -8.807 -2.922 1.00 0.46 C ATOM 148 CG ARG B 10 -2.630 -10.116 -3.450 1.00 0.73 C ATOM 149 CD ARG B 10 -2.243 -11.261 -2.513 1.00 0.67 C ATOM 150 NE ARG B 10 -3.292 -12.302 -2.721 1.00 1.55 N ATOM 151 CZ ARG B 10 -3.165 -13.494 -2.192 1.00 2.12 C ATOM 152 NH1 ARG B 10 -2.116 -13.798 -1.469 1.00 3.14 N ATOM 153 NH2 ARG B 10 -4.094 -14.388 -2.388 1.00 2.20 N ATOM 0 H ARG B 10 0.018 -7.801 -3.629 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.634 -8.102 -4.890 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.025 -8.966 -2.576 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.622 -8.460 -2.064 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.715 -10.040 -3.520 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.258 -10.313 -4.456 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.252 -11.647 -2.750 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.216 -10.930 -1.475 1.00 0.67 H new ATOM 0 HE ARG B 10 -4.116 -12.083 -3.281 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.386 -13.103 -1.312 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -2.029 -14.730 -1.063 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.913 -14.157 -2.950 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -4.001 -15.318 -1.979 1.00 2.20 H new ATOM 167 N ARG B 11 -1.895 -5.490 -3.192 1.00 0.29 N ATOM 168 CA ARG B 11 -2.453 -4.208 -2.716 1.00 0.29 C ATOM 169 C ARG B 11 -2.585 -3.229 -3.872 1.00 0.24 C ATOM 170 O ARG B 11 -3.033 -2.119 -3.687 1.00 0.25 O ATOM 171 CB ARG B 11 -1.467 -3.677 -1.677 1.00 0.32 C ATOM 172 CG ARG B 11 -1.435 -4.604 -0.447 1.00 0.41 C ATOM 173 CD ARG B 11 -2.863 -4.871 0.046 1.00 0.55 C ATOM 174 NE ARG B 11 -2.966 -6.360 0.088 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.135 -6.953 0.143 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.240 -6.252 0.162 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.197 -8.256 0.179 1.00 1.76 N ATOM 0 H ARG B 11 -0.877 -5.537 -3.227 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.447 -4.339 -2.289 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.471 -3.607 -2.114 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.754 -2.670 -1.374 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.948 -5.545 -0.703 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.846 -4.147 0.348 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.033 -4.433 1.029 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.604 -4.440 -0.628 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.116 -6.924 0.074 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.198 -5.233 0.134 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.143 -6.724 0.205 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.339 -8.808 0.164 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.103 -8.722 0.222 1.00 1.76 H new ATOM 191 N ALA B 12 -2.233 -3.625 -5.071 1.00 0.24 N ATOM 192 CA ALA B 12 -2.392 -2.683 -6.219 1.00 0.28 C ATOM 193 C ALA B 12 -3.845 -2.207 -6.243 1.00 0.31 C ATOM 194 O ALA B 12 -4.152 -1.119 -6.690 1.00 0.33 O ATOM 195 CB ALA B 12 -2.062 -3.502 -7.467 1.00 0.34 C ATOM 0 H ALA B 12 -1.850 -4.542 -5.301 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.748 -1.806 -6.154 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.158 -2.872 -8.351 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.041 -3.876 -7.397 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.752 -4.343 -7.543 1.00 0.34 H new ATOM 201 N GLU B 13 -4.736 -3.015 -5.723 1.00 0.34 N ATOM 202 CA GLU B 13 -6.165 -2.614 -5.667 1.00 0.41 C ATOM 203 C GLU B 13 -6.346 -1.621 -4.521 1.00 0.38 C ATOM 204 O GLU B 13 -7.141 -0.706 -4.601 1.00 0.42 O ATOM 205 CB GLU B 13 -6.942 -3.905 -5.399 1.00 0.48 C ATOM 206 CG GLU B 13 -6.917 -4.786 -6.650 1.00 0.52 C ATOM 207 CD GLU B 13 -7.379 -6.199 -6.290 1.00 0.77 C ATOM 208 OE1 GLU B 13 -8.434 -6.320 -5.691 1.00 1.15 O ATOM 209 OE2 GLU B 13 -6.671 -7.135 -6.621 1.00 1.18 O ATOM 0 H GLU B 13 -4.529 -3.936 -5.336 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.512 -2.136 -6.583 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.502 -4.439 -4.557 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -7.971 -3.672 -5.126 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.566 -4.364 -7.417 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -5.910 -4.816 -7.066 1.00 0.52 H new ATOM 216 N LYS B 14 -5.578 -1.769 -3.469 1.00 0.33 N ATOM 217 CA LYS B 14 -5.675 -0.801 -2.345 1.00 0.33 C ATOM 218 C LYS B 14 -4.886 0.441 -2.747 1.00 0.28 C ATOM 219 O LYS B 14 -5.244 1.563 -2.447 1.00 0.30 O ATOM 220 CB LYS B 14 -5.021 -1.506 -1.156 1.00 0.31 C ATOM 221 CG LYS B 14 -5.867 -2.712 -0.744 1.00 0.38 C ATOM 222 CD LYS B 14 -7.137 -2.228 -0.039 1.00 1.23 C ATOM 223 CE LYS B 14 -8.336 -3.057 -0.512 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.520 -2.177 -0.298 1.00 1.83 N ATOM 0 H LYS B 14 -4.894 -2.515 -3.345 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.694 -0.500 -2.101 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.014 -1.829 -1.421 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.924 -0.814 -0.319 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.128 -3.303 -1.622 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.295 -3.361 -0.081 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.023 -2.319 1.041 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.304 -1.173 -0.254 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.235 -3.335 -1.561 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -8.424 -3.983 0.056 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.382 -2.675 -0.599 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.595 -1.934 0.711 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.411 -1.306 -0.856 1.00 1.83 H new ATOM 238 N GLN B 15 -3.818 0.218 -3.455 1.00 0.25 N ATOM 239 CA GLN B 15 -2.961 1.325 -3.944 1.00 0.24 C ATOM 240 C GLN B 15 -3.694 2.102 -5.029 1.00 0.28 C ATOM 241 O GLN B 15 -3.793 3.305 -4.981 1.00 0.28 O ATOM 242 CB GLN B 15 -1.738 0.609 -4.527 1.00 0.24 C ATOM 243 CG GLN B 15 -0.530 0.838 -3.623 1.00 0.25 C ATOM 244 CD GLN B 15 0.429 -0.343 -3.764 1.00 0.30 C ATOM 245 OE1 GLN B 15 0.056 -1.516 -3.333 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.524 -0.197 -4.268 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.496 -0.712 -3.721 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.695 2.041 -3.167 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -1.939 -0.458 -4.619 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.530 0.982 -5.530 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.027 1.766 -3.895 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.850 0.941 -2.586 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.812 0.722 -4.604 1.00 0.33 H new ATOM 0 HE22 GLN B 15 2.155 -0.993 -4.355 1.00 0.33 H new ATOM 255 N ALA B 16 -4.214 1.418 -6.005 1.00 0.35 N ATOM 256 CA ALA B 16 -4.948 2.129 -7.091 1.00 0.41 C ATOM 257 C ALA B 16 -6.215 2.762 -6.522 1.00 0.40 C ATOM 258 O ALA B 16 -6.700 3.756 -7.028 1.00 0.43 O ATOM 259 CB ALA B 16 -5.291 1.054 -8.121 1.00 0.48 C ATOM 0 H ALA B 16 -4.165 0.404 -6.101 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.359 2.930 -7.538 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -5.834 1.506 -8.951 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.372 0.599 -8.492 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -5.912 0.289 -7.655 1.00 0.48 H new ATOM 265 N GLN B 17 -6.741 2.221 -5.455 1.00 0.40 N ATOM 266 CA GLN B 17 -7.954 2.834 -4.852 1.00 0.42 C ATOM 267 C GLN B 17 -7.507 4.025 -4.021 1.00 0.37 C ATOM 268 O GLN B 17 -8.156 5.050 -3.963 1.00 0.40 O ATOM 269 CB GLN B 17 -8.570 1.748 -3.971 1.00 0.45 C ATOM 270 CG GLN B 17 -9.491 0.865 -4.815 1.00 0.53 C ATOM 271 CD GLN B 17 -10.931 1.370 -4.707 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.505 1.817 -5.681 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.546 1.316 -3.558 1.00 1.33 N ATOM 0 H GLN B 17 -6.386 1.390 -4.981 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.679 3.182 -5.588 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.784 1.143 -3.518 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.132 2.203 -3.155 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.168 0.877 -5.856 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.432 -0.169 -4.475 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.066 0.941 -2.740 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.507 1.648 -3.478 1.00 1.33 H new ATOM 282 N TRP B 18 -6.370 3.893 -3.403 1.00 0.32 N ATOM 283 CA TRP B 18 -5.819 5.006 -2.597 1.00 0.30 C ATOM 284 C TRP B 18 -5.226 6.047 -3.540 1.00 0.31 C ATOM 285 O TRP B 18 -5.456 7.233 -3.415 1.00 0.35 O ATOM 286 CB TRP B 18 -4.696 4.375 -1.779 1.00 0.25 C ATOM 287 CG TRP B 18 -3.949 5.461 -1.083 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.150 5.888 0.180 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.884 6.271 -1.620 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.270 6.929 0.438 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.464 7.189 -0.641 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.249 6.286 -2.856 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.441 8.097 -0.890 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.227 7.185 -3.112 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.821 8.089 -2.140 1.00 0.38 C ATOM 0 H TRP B 18 -5.795 3.051 -3.424 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.570 5.488 -1.971 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.105 3.672 -1.054 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.026 3.810 -2.428 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.874 5.487 0.874 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.228 7.438 1.321 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.555 5.591 -3.624 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.131 8.797 -0.128 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.741 7.183 -4.077 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.024 8.787 -2.351 1.00 0.38 H new ATOM 306 N LYS B 19 -4.459 5.588 -4.482 1.00 0.30 N ATOM 307 CA LYS B 19 -3.819 6.507 -5.458 1.00 0.37 C ATOM 308 C LYS B 19 -4.908 7.259 -6.191 1.00 0.46 C ATOM 309 O LYS B 19 -4.766 8.417 -6.532 1.00 0.70 O ATOM 310 CB LYS B 19 -3.045 5.610 -6.426 1.00 0.40 C ATOM 311 CG LYS B 19 -1.751 5.114 -5.777 1.00 0.49 C ATOM 312 CD LYS B 19 -0.764 4.695 -6.868 1.00 0.96 C ATOM 313 CE LYS B 19 -1.124 3.297 -7.376 1.00 1.30 C ATOM 314 NZ LYS B 19 0.033 2.885 -8.218 1.00 1.92 N ATOM 0 H LYS B 19 -4.245 4.600 -4.620 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.157 7.233 -4.986 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.662 4.760 -6.716 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.814 6.162 -7.337 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.316 5.900 -5.160 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.961 4.271 -5.118 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.790 5.410 -7.690 1.00 0.96 H new ATOM 0 HD3 LYS B 19 0.252 4.699 -6.474 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.277 2.604 -6.549 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.048 3.313 -7.954 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.139 1.934 -8.603 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.151 3.560 -9.001 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.897 2.873 -7.639 1.00 1.92 H new ATOM 328 N ALA B 20 -6.008 6.602 -6.427 1.00 0.44 N ATOM 329 CA ALA B 20 -7.119 7.279 -7.128 1.00 0.52 C ATOM 330 C ALA B 20 -7.591 8.478 -6.305 1.00 0.56 C ATOM 331 O ALA B 20 -8.072 9.460 -6.836 1.00 0.74 O ATOM 332 CB ALA B 20 -8.229 6.243 -7.232 1.00 0.55 C ATOM 0 H ALA B 20 -6.180 5.632 -6.165 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.821 7.648 -8.110 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.087 6.679 -7.743 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.871 5.381 -7.795 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.525 5.926 -6.232 1.00 0.55 H new ATOM 338 N ALA B 21 -7.451 8.403 -5.006 1.00 0.54 N ATOM 339 CA ALA B 21 -7.886 9.538 -4.144 1.00 0.66 C ATOM 340 C ALA B 21 -6.702 10.090 -3.359 1.00 0.73 C ATOM 341 O ALA B 21 -6.854 10.690 -2.312 1.00 0.99 O ATOM 342 CB ALA B 21 -8.940 8.954 -3.205 1.00 0.71 C ATOM 0 H ALA B 21 -7.055 7.606 -4.508 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.287 10.366 -4.728 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.307 9.735 -2.539 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.769 8.558 -3.791 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.497 8.152 -2.614 1.00 0.71 H new ATOM 348 N ASN B 22 -5.531 9.912 -3.883 1.00 0.73 N ATOM 349 CA ASN B 22 -4.306 10.437 -3.212 1.00 0.88 C ATOM 350 C ASN B 22 -3.192 10.661 -4.239 1.00 1.08 C ATOM 351 O ASN B 22 -2.085 10.193 -4.066 1.00 0.00 O ATOM 352 CB ASN B 22 -3.879 9.377 -2.203 1.00 0.93 C ATOM 353 CG ASN B 22 -4.954 9.217 -1.132 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.520 8.058 -0.983 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.277 10.152 -0.427 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.361 9.419 -4.760 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.504 11.392 -2.726 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.713 8.426 -2.709 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.933 9.661 -1.742 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.829 11.060 -0.548 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.996 10.029 0.286 1.00 0.94 H new ATOM 362 N PRO B 23 -3.518 11.394 -5.267 1.00 0.00 N ATOM 363 CA PRO B 23 -2.529 11.709 -6.313 1.00 0.00 C ATOM 364 C PRO B 23 -1.525 12.683 -5.714 1.00 0.00 C ATOM 365 O PRO B 23 -0.356 12.684 -6.044 1.00 0.00 O ATOM 366 CB PRO B 23 -3.358 12.352 -7.420 1.00 0.00 C ATOM 367 CG PRO B 23 -4.567 12.889 -6.728 1.00 0.00 C ATOM 368 CD PRO B 23 -4.814 12.000 -5.535 1.00 0.00 C ATOM 0 HA PRO B 23 -1.970 10.854 -6.694 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.803 13.146 -7.920 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.630 11.624 -8.184 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.408 13.921 -6.415 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.428 12.888 -7.396 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.171 12.572 -4.679 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.570 11.245 -5.751 1.00 0.00 H new