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= -0.236 F(o=-1.7,f=-0.24) USER MOD Single : B 17 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.7) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.35! C(o=-5.9!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.882 -8.826 -1.018 1.00 0.61 N ATOM 81 CA ARG B 7 1.486 -8.499 -0.657 1.00 0.80 C ATOM 82 C ARG B 7 1.111 -7.157 -1.282 1.00 0.65 C ATOM 83 O ARG B 7 -0.014 -6.935 -1.681 1.00 0.56 O ATOM 84 CB ARG B 7 1.453 -8.426 0.870 1.00 1.16 C ATOM 85 CG ARG B 7 0.086 -7.888 1.323 1.00 1.10 C ATOM 86 CD ARG B 7 0.136 -7.517 2.804 1.00 0.92 C ATOM 87 NE ARG B 7 -0.714 -6.297 2.931 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.016 -6.376 2.890 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.616 -7.530 2.736 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.720 -5.285 3.006 1.00 1.08 N ATOM 0 HA ARG B 7 0.774 -9.240 -1.020 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.628 -9.414 1.297 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.250 -7.777 1.232 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.185 -7.015 0.730 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.684 -8.640 1.154 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.243 -8.328 3.426 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.158 -7.320 3.126 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.270 -5.387 3.052 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.065 -8.383 2.646 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.635 -7.575 2.706 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.252 -4.387 3.127 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.739 -5.330 2.976 1.00 1.08 H new ATOM 104 N ARG B 8 2.061 -6.268 -1.382 1.00 0.68 N ATOM 105 CA ARG B 8 1.790 -4.934 -1.993 1.00 0.67 C ATOM 106 C ARG B 8 1.206 -5.131 -3.377 1.00 0.48 C ATOM 107 O ARG B 8 0.273 -4.459 -3.770 1.00 0.50 O ATOM 108 CB ARG B 8 3.162 -4.259 -2.075 1.00 0.77 C ATOM 109 CG ARG B 8 3.058 -2.779 -1.687 1.00 0.73 C ATOM 110 CD ARG B 8 2.373 -2.609 -0.319 1.00 0.73 C ATOM 111 NE ARG B 8 2.721 -3.827 0.481 1.00 0.85 N ATOM 112 CZ ARG B 8 2.020 -4.158 1.538 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.002 -3.435 1.921 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.344 -5.221 2.215 1.00 1.16 N ATOM 0 H ARG B 8 3.020 -6.409 -1.065 1.00 0.68 H new ATOM 0 HA ARG B 8 1.080 -4.336 -1.421 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.863 -4.766 -1.412 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.558 -4.349 -3.087 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.054 -2.338 -1.655 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.495 -2.239 -2.448 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.720 -1.704 0.180 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.293 -2.515 -0.434 1.00 0.73 H new ATOM 0 HE ARG B 8 3.513 -4.405 0.200 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.743 -2.600 1.395 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.466 -3.705 2.746 1.00 1.43 H new ATOM 0 HH21 ARG B 8 3.138 -5.790 1.922 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.804 -5.485 3.039 1.00 1.16 H new ATOM 128 N GLU B 9 1.716 -6.077 -4.106 1.00 0.38 N ATOM 129 CA GLU B 9 1.140 -6.342 -5.449 1.00 0.34 C ATOM 130 C GLU B 9 -0.317 -6.732 -5.246 1.00 0.31 C ATOM 131 O GLU B 9 -1.182 -6.419 -6.040 1.00 0.34 O ATOM 132 CB GLU B 9 1.954 -7.496 -6.038 1.00 0.40 C ATOM 133 CG GLU B 9 3.438 -7.116 -6.063 1.00 0.59 C ATOM 134 CD GLU B 9 4.074 -7.616 -7.362 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.459 -7.447 -8.403 1.00 1.88 O ATOM 136 OE2 GLU B 9 5.164 -8.158 -7.294 1.00 1.73 O ATOM 0 H GLU B 9 2.498 -6.673 -3.835 1.00 0.38 H new ATOM 0 HA GLU B 9 1.179 -5.485 -6.121 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.809 -8.398 -5.443 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.608 -7.721 -7.047 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.548 -6.034 -5.985 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.950 -7.551 -5.205 1.00 0.59 H new ATOM 143 N ARG B 10 -0.590 -7.367 -4.139 1.00 0.31 N ATOM 144 CA ARG B 10 -1.986 -7.732 -3.816 1.00 0.38 C ATOM 145 C ARG B 10 -2.705 -6.483 -3.320 1.00 0.35 C ATOM 146 O ARG B 10 -3.917 -6.438 -3.244 1.00 0.40 O ATOM 147 CB ARG B 10 -1.887 -8.785 -2.711 1.00 0.46 C ATOM 148 CG ARG B 10 -2.427 -10.123 -3.223 1.00 0.73 C ATOM 149 CD ARG B 10 -1.593 -11.269 -2.641 1.00 0.67 C ATOM 150 NE ARG B 10 -1.880 -12.440 -3.519 1.00 1.55 N ATOM 151 CZ ARG B 10 -1.131 -13.517 -3.463 1.00 2.12 C ATOM 152 NH1 ARG B 10 -0.119 -13.585 -2.638 1.00 3.14 N ATOM 153 NH2 ARG B 10 -1.400 -14.530 -4.241 1.00 2.20 N ATOM 0 H ARG B 10 0.102 -7.647 -3.445 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.539 -8.121 -4.671 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.850 -8.898 -2.395 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.454 -8.464 -1.837 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.472 -10.238 -2.937 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.390 -10.149 -4.312 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.531 -11.025 -2.644 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.871 -11.474 -1.607 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.665 -12.404 -4.169 1.00 1.55 H new ATOM 0 HH11 ARG B 10 0.096 -12.796 -2.029 1.00 3.14 H new ATOM 0 HH12 ARG B 10 0.455 -14.427 -2.604 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -2.188 -14.482 -4.887 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -0.822 -15.370 -4.203 1.00 2.20 H new ATOM 167 N ARG B 11 -1.960 -5.454 -2.996 1.00 0.29 N ATOM 168 CA ARG B 11 -2.598 -4.205 -2.528 1.00 0.29 C ATOM 169 C ARG B 11 -2.755 -3.231 -3.687 1.00 0.24 C ATOM 170 O ARG B 11 -3.223 -2.129 -3.506 1.00 0.25 O ATOM 171 CB ARG B 11 -1.653 -3.626 -1.479 1.00 0.32 C ATOM 172 CG ARG B 11 -1.565 -4.559 -0.259 1.00 0.41 C ATOM 173 CD ARG B 11 -2.973 -4.863 0.266 1.00 0.55 C ATOM 174 NE ARG B 11 -3.038 -6.354 0.310 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.193 -6.975 0.372 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.315 -6.303 0.398 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.220 -8.280 0.409 1.00 1.76 N ATOM 0 H ARG B 11 -0.941 -5.434 -3.038 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.591 -4.388 -2.119 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.662 -3.488 -1.911 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.005 -2.643 -1.167 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.062 -5.486 -0.534 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.968 -4.093 0.525 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.131 -4.429 1.253 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.740 -4.451 -0.390 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.175 -6.897 0.292 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.300 -5.284 0.370 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.205 -6.799 0.446 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.348 -8.809 0.390 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.113 -8.770 0.457 1.00 1.76 H new ATOM 191 N ALA B 12 -2.391 -3.623 -4.885 1.00 0.24 N ATOM 192 CA ALA B 12 -2.565 -2.687 -6.038 1.00 0.28 C ATOM 193 C ALA B 12 -4.026 -2.241 -6.071 1.00 0.31 C ATOM 194 O ALA B 12 -4.352 -1.157 -6.513 1.00 0.33 O ATOM 195 CB ALA B 12 -2.213 -3.501 -7.283 1.00 0.34 C ATOM 0 H ALA B 12 -1.989 -4.533 -5.111 1.00 0.24 H new ATOM 0 HA ALA B 12 -1.939 -1.797 -5.971 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.319 -2.875 -8.169 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.184 -3.853 -7.209 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -2.884 -4.356 -7.360 1.00 0.34 H new ATOM 201 N GLU B 13 -4.903 -3.069 -5.563 1.00 0.34 N ATOM 202 CA GLU B 13 -6.338 -2.699 -5.514 1.00 0.41 C ATOM 203 C GLU B 13 -6.535 -1.692 -4.386 1.00 0.38 C ATOM 204 O GLU B 13 -7.333 -0.780 -4.487 1.00 0.42 O ATOM 205 CB GLU B 13 -7.085 -4.002 -5.224 1.00 0.48 C ATOM 206 CG GLU B 13 -6.890 -4.976 -6.391 1.00 0.52 C ATOM 207 CD GLU B 13 -6.420 -6.331 -5.857 1.00 0.77 C ATOM 208 OE1 GLU B 13 -5.219 -6.512 -5.730 1.00 1.18 O ATOM 209 OE2 GLU B 13 -7.267 -7.165 -5.585 1.00 1.15 O ATOM 0 H GLU B 13 -4.680 -3.988 -5.180 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.699 -2.245 -6.437 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.716 -4.447 -4.300 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.146 -3.800 -5.079 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.825 -5.094 -6.939 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.158 -4.577 -7.093 1.00 0.52 H new ATOM 216 N LYS B 14 -5.778 -1.825 -3.325 1.00 0.33 N ATOM 217 CA LYS B 14 -5.890 -0.847 -2.213 1.00 0.33 C ATOM 218 C LYS B 14 -5.135 0.411 -2.633 1.00 0.28 C ATOM 219 O LYS B 14 -5.525 1.527 -2.351 1.00 0.30 O ATOM 220 CB LYS B 14 -5.209 -1.523 -1.019 1.00 0.31 C ATOM 221 CG LYS B 14 -5.925 -2.834 -0.686 1.00 0.38 C ATOM 222 CD LYS B 14 -7.292 -2.536 -0.065 1.00 1.23 C ATOM 223 CE LYS B 14 -8.226 -3.727 -0.292 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.448 -3.418 0.500 1.00 1.83 N ATOM 0 H LYS B 14 -5.092 -2.567 -3.186 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.915 -0.569 -1.966 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.162 -1.719 -1.249 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -5.227 -0.859 -0.155 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.048 -3.431 -1.590 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.322 -3.423 0.005 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -7.184 -2.343 1.002 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.717 -1.637 -0.510 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -8.462 -3.847 -1.349 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.766 -4.658 0.040 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.135 -4.191 0.393 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.195 -3.316 1.504 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.869 -2.531 0.157 1.00 1.83 H new ATOM 238 N GLN B 15 -4.057 0.206 -3.331 1.00 0.25 N ATOM 239 CA GLN B 15 -3.227 1.327 -3.832 1.00 0.24 C ATOM 240 C GLN B 15 -3.972 2.083 -4.924 1.00 0.28 C ATOM 241 O GLN B 15 -4.073 3.286 -4.897 1.00 0.28 O ATOM 242 CB GLN B 15 -1.995 0.631 -4.420 1.00 0.24 C ATOM 243 CG GLN B 15 -0.790 0.876 -3.521 1.00 0.25 C ATOM 244 CD GLN B 15 0.164 -0.312 -3.632 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.193 -1.456 -3.118 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.238 -0.200 -4.187 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.709 -0.720 -3.581 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.978 2.052 -3.057 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.180 -0.439 -4.513 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.796 1.009 -5.423 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.282 1.795 -3.814 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.112 1.005 -2.488 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.514 0.696 -4.588 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.864 -1.002 -4.252 1.00 0.33 H new ATOM 255 N ALA B 16 -4.493 1.379 -5.886 1.00 0.35 N ATOM 256 CA ALA B 16 -5.234 2.065 -6.983 1.00 0.41 C ATOM 257 C ALA B 16 -6.488 2.724 -6.418 1.00 0.40 C ATOM 258 O ALA B 16 -6.961 3.718 -6.933 1.00 0.43 O ATOM 259 CB ALA B 16 -5.601 0.963 -7.978 1.00 0.48 C ATOM 0 H ALA B 16 -4.440 0.363 -5.963 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.643 2.847 -7.459 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.150 1.396 -8.814 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.692 0.489 -8.347 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.223 0.218 -7.482 1.00 0.48 H new ATOM 265 N GLN B 17 -7.014 2.198 -5.344 1.00 0.40 N ATOM 266 CA GLN B 17 -8.217 2.826 -4.738 1.00 0.42 C ATOM 267 C GLN B 17 -7.763 4.035 -3.940 1.00 0.37 C ATOM 268 O GLN B 17 -8.405 5.067 -3.914 1.00 0.40 O ATOM 269 CB GLN B 17 -8.807 1.755 -3.822 1.00 0.45 C ATOM 270 CG GLN B 17 -9.597 0.745 -4.655 1.00 0.53 C ATOM 271 CD GLN B 17 -9.955 -0.465 -3.790 1.00 0.66 C ATOM 272 OE1 GLN B 17 -10.217 -0.327 -2.611 1.00 1.06 O ATOM 273 NE2 GLN B 17 -9.975 -1.653 -4.328 1.00 1.33 N ATOM 0 H GLN B 17 -6.664 1.368 -4.866 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.953 3.159 -5.469 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.010 1.248 -3.278 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.457 2.216 -3.079 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.504 1.209 -5.043 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.008 0.428 -5.516 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -9.755 -1.769 -5.317 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.211 -2.466 -3.759 1.00 1.33 H new ATOM 282 N TRP B 18 -6.631 3.911 -3.316 1.00 0.32 N ATOM 283 CA TRP B 18 -6.073 5.041 -2.538 1.00 0.30 C ATOM 284 C TRP B 18 -5.472 6.054 -3.506 1.00 0.31 C ATOM 285 O TRP B 18 -5.687 7.245 -3.406 1.00 0.35 O ATOM 286 CB TRP B 18 -4.961 4.418 -1.696 1.00 0.25 C ATOM 287 CG TRP B 18 -4.207 5.511 -1.015 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.384 5.942 0.250 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.154 6.317 -1.573 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.504 6.989 0.486 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.718 7.245 -0.611 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.544 6.323 -2.819 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.702 8.155 -0.890 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.531 7.218 -3.107 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.107 8.134 -2.153 1.00 0.38 C ATOM 0 H TRP B 18 -6.063 3.064 -3.313 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.820 5.548 -1.928 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.383 3.734 -0.959 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.292 3.833 -2.327 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -5.091 5.540 0.960 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.448 7.504 1.365 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.865 5.620 -3.573 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.380 8.865 -0.143 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.066 7.205 -4.081 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.316 8.831 -2.388 1.00 0.38 H new ATOM 306 N LYS B 19 -4.716 5.565 -4.442 1.00 0.30 N ATOM 307 CA LYS B 19 -4.067 6.452 -5.440 1.00 0.37 C ATOM 308 C LYS B 19 -5.143 7.188 -6.208 1.00 0.46 C ATOM 309 O LYS B 19 -4.988 8.335 -6.580 1.00 0.70 O ATOM 310 CB LYS B 19 -3.288 5.522 -6.374 1.00 0.40 C ATOM 311 CG LYS B 19 -2.004 5.034 -5.698 1.00 0.49 C ATOM 312 CD LYS B 19 -1.195 4.196 -6.691 1.00 0.96 C ATOM 313 CE LYS B 19 -0.374 5.121 -7.591 1.00 1.30 C ATOM 314 NZ LYS B 19 0.462 4.208 -8.419 1.00 1.92 N ATOM 0 H LYS B 19 -4.517 4.572 -4.560 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.409 7.191 -4.982 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.909 4.669 -6.647 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.043 6.047 -7.297 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.414 5.884 -5.357 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.247 4.440 -4.817 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.535 3.514 -6.155 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.864 3.583 -7.295 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.019 5.740 -8.214 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.245 5.798 -7.002 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.055 4.769 -9.064 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 1.070 3.636 -7.799 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.154 3.580 -8.974 1.00 1.92 H new ATOM 328 N ALA B 20 -6.245 6.535 -6.438 1.00 0.44 N ATOM 329 CA ALA B 20 -7.340 7.203 -7.173 1.00 0.52 C ATOM 330 C ALA B 20 -7.816 8.423 -6.386 1.00 0.56 C ATOM 331 O ALA B 20 -8.281 9.396 -6.947 1.00 0.74 O ATOM 332 CB ALA B 20 -8.455 6.172 -7.273 1.00 0.55 C ATOM 0 H ALA B 20 -6.430 5.574 -6.149 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.024 7.547 -8.158 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.301 6.602 -7.808 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.093 5.296 -7.811 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.770 5.879 -6.272 1.00 0.55 H new ATOM 338 N ALA B 21 -7.701 8.373 -5.085 1.00 0.54 N ATOM 339 CA ALA B 21 -8.145 9.525 -4.253 1.00 0.66 C ATOM 340 C ALA B 21 -6.983 10.073 -3.435 1.00 0.73 C ATOM 341 O ALA B 21 -7.164 10.661 -2.387 1.00 0.99 O ATOM 342 CB ALA B 21 -9.236 8.963 -3.345 1.00 0.71 C ATOM 0 H ALA B 21 -7.319 7.584 -4.565 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.512 10.353 -4.860 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.615 9.755 -2.699 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.050 8.571 -3.954 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.823 8.162 -2.733 1.00 0.71 H new ATOM 348 N ASN B 22 -5.796 9.908 -3.932 1.00 0.73 N ATOM 349 CA ASN B 22 -4.594 10.439 -3.217 1.00 0.88 C ATOM 350 C ASN B 22 -3.441 10.685 -4.197 1.00 1.08 C ATOM 351 O ASN B 22 -2.327 10.263 -3.958 1.00 0.00 O ATOM 352 CB ASN B 22 -4.192 9.377 -2.199 1.00 0.93 C ATOM 353 CG ASN B 22 -5.281 9.233 -1.140 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.826 8.068 -0.956 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.637 10.186 -0.477 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.598 9.426 -4.809 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.821 11.391 -2.737 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.032 8.423 -2.700 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.248 9.652 -1.728 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.207 11.099 -0.624 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.366 10.073 0.227 1.00 0.94 H new ATOM 362 N PRO B 23 -3.737 11.393 -5.254 1.00 0.00 N ATOM 363 CA PRO B 23 -2.705 11.734 -6.248 1.00 0.00 C ATOM 364 C PRO B 23 -1.778 12.761 -5.609 1.00 0.00 C ATOM 365 O PRO B 23 -0.603 12.832 -5.899 1.00 0.00 O ATOM 366 CB PRO B 23 -3.495 12.328 -7.411 1.00 0.00 C ATOM 367 CG PRO B 23 -4.760 12.825 -6.794 1.00 0.00 C ATOM 368 CD PRO B 23 -5.038 11.944 -5.603 1.00 0.00 C ATOM 0 HA PRO B 23 -2.091 10.897 -6.582 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.944 13.137 -7.892 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.695 11.579 -8.177 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.658 13.867 -6.489 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.582 12.781 -7.508 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.464 12.514 -4.777 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.751 11.157 -5.848 1.00 0.00 H new