USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=0 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= -1.29 K(o=-1.3,f=-0.19) USER MOD Single : B 17 GLN : amide:sc= -0.303 K(o=-0.3,f=-2.7!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.71! K(o=-6.7!,f=-5.6) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.384 -9.163 -0.991 1.00 0.61 N ATOM 81 CA ARG B 7 1.048 -8.729 -0.538 1.00 0.80 C ATOM 82 C ARG B 7 0.735 -7.368 -1.155 1.00 0.65 C ATOM 83 O ARG B 7 -0.397 -7.057 -1.465 1.00 0.56 O ATOM 84 CB ARG B 7 1.137 -8.640 0.983 1.00 1.16 C ATOM 85 CG ARG B 7 -0.172 -8.058 1.531 1.00 1.10 C ATOM 86 CD ARG B 7 0.006 -7.652 2.991 1.00 0.92 C ATOM 87 NE ARG B 7 -0.824 -6.425 3.156 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.124 -6.496 3.187 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.736 -7.649 3.073 1.00 1.08 N ATOM 90 NH2 ARG B 7 -2.813 -5.399 3.332 1.00 1.61 N ATOM 0 HA ARG B 7 0.255 -9.415 -0.837 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.316 -9.628 1.407 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.979 -8.011 1.274 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.471 -7.193 0.939 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.971 -8.795 1.445 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.323 -8.444 3.664 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.053 -7.454 3.220 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.368 -5.517 3.246 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.194 -8.505 2.958 1.00 1.08 H new ATOM 0 HH12 ARG B 7 -3.755 -7.690 3.099 1.00 1.08 H new ATOM 0 HH21 ARG B 7 -2.333 -4.503 3.419 1.00 1.61 H new ATOM 0 HH22 ARG B 7 -3.832 -5.436 3.358 1.00 1.61 H new ATOM 104 N ARG B 8 1.744 -6.565 -1.357 1.00 0.68 N ATOM 105 CA ARG B 8 1.525 -5.227 -1.977 1.00 0.67 C ATOM 106 C ARG B 8 0.827 -5.408 -3.309 1.00 0.48 C ATOM 107 O ARG B 8 -0.097 -4.690 -3.640 1.00 0.50 O ATOM 108 CB ARG B 8 2.931 -4.656 -2.178 1.00 0.77 C ATOM 109 CG ARG B 8 2.970 -3.167 -1.806 1.00 0.73 C ATOM 110 CD ARG B 8 2.371 -2.932 -0.407 1.00 0.73 C ATOM 111 NE ARG B 8 2.704 -4.146 0.402 1.00 0.85 N ATOM 112 CZ ARG B 8 2.003 -4.451 1.464 1.00 1.05 C ATOM 113 NH1 ARG B 8 1.001 -3.705 1.847 1.00 1.16 N ATOM 114 NH2 ARG B 8 2.311 -5.511 2.151 1.00 1.43 N ATOM 0 H ARG B 8 2.713 -6.778 -1.119 1.00 0.68 H new ATOM 0 HA ARG B 8 0.906 -4.568 -1.368 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.644 -5.208 -1.565 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.236 -4.785 -3.216 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.999 -2.809 -1.830 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.415 -2.589 -2.545 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.789 -2.034 0.049 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.292 -2.787 -0.465 1.00 0.73 H new ATOM 0 HE ARG B 8 3.484 -4.741 0.123 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.755 -2.870 1.316 1.00 1.16 H new ATOM 0 HH12 ARG B 8 0.465 -3.958 2.677 1.00 1.16 H new ATOM 0 HH21 ARG B 8 3.094 -6.097 1.861 1.00 1.43 H new ATOM 0 HH22 ARG B 8 1.770 -5.756 2.980 1.00 1.43 H new ATOM 128 N GLU B 9 1.227 -6.390 -4.059 1.00 0.38 N ATOM 129 CA GLU B 9 0.535 -6.639 -5.349 1.00 0.34 C ATOM 130 C GLU B 9 -0.918 -6.948 -5.025 1.00 0.31 C ATOM 131 O GLU B 9 -1.828 -6.578 -5.741 1.00 0.34 O ATOM 132 CB GLU B 9 1.240 -7.841 -5.981 1.00 0.40 C ATOM 133 CG GLU B 9 2.693 -7.477 -6.300 1.00 0.59 C ATOM 134 CD GLU B 9 2.895 -7.450 -7.818 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.938 -8.516 -8.409 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.004 -6.364 -8.363 1.00 1.73 O ATOM 0 H GLU B 9 1.994 -7.025 -3.839 1.00 0.38 H new ATOM 0 HA GLU B 9 0.565 -5.794 -6.037 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.209 -8.692 -5.301 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.722 -8.142 -6.892 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.937 -6.504 -5.873 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.368 -8.202 -5.846 1.00 0.59 H new ATOM 143 N ARG B 10 -1.135 -7.577 -3.903 1.00 0.31 N ATOM 144 CA ARG B 10 -2.518 -7.863 -3.465 1.00 0.38 C ATOM 145 C ARG B 10 -3.136 -6.560 -2.972 1.00 0.35 C ATOM 146 O ARG B 10 -4.339 -6.432 -2.859 1.00 0.40 O ATOM 147 CB ARG B 10 -2.383 -8.867 -2.318 1.00 0.46 C ATOM 148 CG ARG B 10 -2.802 -10.260 -2.795 1.00 0.73 C ATOM 149 CD ARG B 10 -1.554 -11.116 -3.026 1.00 0.67 C ATOM 150 NE ARG B 10 -1.810 -11.834 -4.308 1.00 1.55 N ATOM 151 CZ ARG B 10 -0.822 -12.380 -4.978 1.00 2.12 C ATOM 152 NH1 ARG B 10 0.409 -12.307 -4.538 1.00 3.14 N ATOM 153 NH2 ARG B 10 -1.070 -13.002 -6.098 1.00 2.20 N ATOM 0 H ARG B 10 -0.405 -7.905 -3.271 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.149 -8.264 -4.258 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.353 -8.889 -1.962 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.005 -8.558 -1.477 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.447 -10.731 -2.054 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.379 -10.182 -3.717 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.658 -10.498 -3.092 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.399 -11.817 -2.206 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.762 -11.901 -4.668 1.00 1.55 H new ATOM 0 HH11 ARG B 10 0.610 -11.821 -3.664 1.00 3.14 H new ATOM 0 HH12 ARG B 10 1.167 -12.736 -5.069 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -2.026 -13.061 -6.447 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -0.307 -13.429 -6.624 1.00 2.20 H new ATOM 167 N ARG B 11 -2.311 -5.581 -2.695 1.00 0.29 N ATOM 168 CA ARG B 11 -2.841 -4.280 -2.231 1.00 0.29 C ATOM 169 C ARG B 11 -2.998 -3.328 -3.409 1.00 0.24 C ATOM 170 O ARG B 11 -3.359 -2.186 -3.231 1.00 0.25 O ATOM 171 CB ARG B 11 -1.802 -3.741 -1.251 1.00 0.32 C ATOM 172 CG ARG B 11 -1.714 -4.650 -0.013 1.00 0.41 C ATOM 173 CD ARG B 11 -3.105 -4.810 0.611 1.00 0.55 C ATOM 174 NE ARG B 11 -3.300 -6.287 0.710 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.492 -6.798 0.906 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.542 -6.025 1.021 1.00 3.24 N ATOM 177 NH2 ARG B 11 -4.634 -8.093 0.988 1.00 1.76 N ATOM 0 H ARG B 11 -1.295 -5.635 -2.773 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.821 -4.384 -1.765 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.829 -3.683 -1.738 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.068 -2.728 -0.949 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.316 -5.625 -0.294 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -1.025 -4.223 0.716 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.158 -4.336 1.591 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.874 -4.348 -0.008 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.495 -6.907 0.624 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.439 -5.012 0.958 1.00 3.24 H new ATOM 0 HH12 ARG B 11 -6.463 -6.435 1.173 1.00 3.24 H new ATOM 0 HH21 ARG B 11 -3.820 -8.702 0.900 1.00 1.76 H new ATOM 0 HH22 ARG B 11 -5.559 -8.496 1.140 1.00 1.76 H new ATOM 191 N ALA B 12 -2.759 -3.783 -4.614 1.00 0.24 N ATOM 192 CA ALA B 12 -2.938 -2.869 -5.783 1.00 0.28 C ATOM 193 C ALA B 12 -4.359 -2.313 -5.737 1.00 0.31 C ATOM 194 O ALA B 12 -4.631 -1.221 -6.196 1.00 0.33 O ATOM 195 CB ALA B 12 -2.729 -3.741 -7.020 1.00 0.34 C ATOM 0 H ALA B 12 -2.453 -4.730 -4.837 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.245 -2.028 -5.786 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.846 -3.133 -7.917 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.726 -4.168 -6.999 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.465 -4.545 -7.027 1.00 0.34 H new ATOM 201 N GLU B 13 -5.261 -3.054 -5.144 1.00 0.34 N ATOM 202 CA GLU B 13 -6.656 -2.566 -5.017 1.00 0.41 C ATOM 203 C GLU B 13 -6.697 -1.515 -3.912 1.00 0.38 C ATOM 204 O GLU B 13 -7.432 -0.551 -3.986 1.00 0.42 O ATOM 205 CB GLU B 13 -7.490 -3.792 -4.640 1.00 0.48 C ATOM 206 CG GLU B 13 -7.390 -4.844 -5.749 1.00 0.52 C ATOM 207 CD GLU B 13 -6.596 -6.051 -5.243 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.889 -6.512 -4.153 1.00 1.15 O ATOM 209 OE2 GLU B 13 -5.710 -6.493 -5.955 1.00 1.18 O ATOM 0 H GLU B 13 -5.086 -3.976 -4.744 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.037 -2.110 -5.931 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.136 -4.209 -3.697 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.531 -3.504 -4.491 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.387 -5.156 -6.059 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.903 -4.417 -6.626 1.00 0.52 H new ATOM 216 N LYS B 14 -5.873 -1.672 -2.904 1.00 0.33 N ATOM 217 CA LYS B 14 -5.832 -0.656 -1.822 1.00 0.33 C ATOM 218 C LYS B 14 -5.010 0.523 -2.335 1.00 0.28 C ATOM 219 O LYS B 14 -5.291 1.675 -2.071 1.00 0.30 O ATOM 220 CB LYS B 14 -5.130 -1.345 -0.649 1.00 0.31 C ATOM 221 CG LYS B 14 -5.984 -2.513 -0.149 1.00 0.38 C ATOM 222 CD LYS B 14 -7.086 -1.984 0.772 1.00 1.23 C ATOM 223 CE LYS B 14 -7.343 -2.995 1.893 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.618 -2.553 2.525 1.00 1.83 N ATOM 0 H LYS B 14 -5.233 -2.458 -2.790 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.813 -0.290 -1.520 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.150 -1.706 -0.961 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.965 -0.631 0.158 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.425 -3.042 -0.994 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.361 -3.229 0.386 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.792 -1.023 1.195 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -8.000 -1.815 0.203 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.428 -4.008 1.499 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -6.526 -3.001 2.614 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -8.861 -3.198 3.304 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -8.505 -1.588 2.897 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.379 -2.564 1.816 1.00 1.83 H new ATOM 238 N GLN B 15 -4.000 0.210 -3.094 1.00 0.25 N ATOM 239 CA GLN B 15 -3.120 1.244 -3.690 1.00 0.24 C ATOM 240 C GLN B 15 -3.874 2.011 -4.769 1.00 0.28 C ATOM 241 O GLN B 15 -3.893 3.221 -4.782 1.00 0.28 O ATOM 242 CB GLN B 15 -1.976 0.437 -4.312 1.00 0.24 C ATOM 243 CG GLN B 15 -0.709 0.626 -3.488 1.00 0.25 C ATOM 244 CD GLN B 15 0.161 -0.622 -3.618 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.211 -0.590 -4.228 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.241 -1.732 -3.061 1.00 0.33 N ATOM 0 H GLN B 15 -3.743 -0.748 -3.331 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.772 1.979 -2.964 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.242 -0.619 -4.351 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.806 0.761 -5.339 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.163 1.503 -3.834 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.963 0.801 -2.442 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.123 -1.756 -2.549 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.327 -2.576 -3.137 1.00 0.33 H new ATOM 255 N ALA B 16 -4.494 1.313 -5.673 1.00 0.35 N ATOM 256 CA ALA B 16 -5.250 2.013 -6.752 1.00 0.41 C ATOM 257 C ALA B 16 -6.439 2.755 -6.148 1.00 0.40 C ATOM 258 O ALA B 16 -6.877 3.762 -6.668 1.00 0.43 O ATOM 259 CB ALA B 16 -5.721 0.910 -7.703 1.00 0.48 C ATOM 0 H ALA B 16 -4.513 0.294 -5.715 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.641 2.751 -7.274 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.286 1.353 -8.523 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.856 0.380 -8.102 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.357 0.210 -7.161 1.00 0.48 H new ATOM 265 N GLN B 17 -6.947 2.290 -5.035 1.00 0.40 N ATOM 266 CA GLN B 17 -8.082 3.010 -4.399 1.00 0.42 C ATOM 267 C GLN B 17 -7.517 4.218 -3.671 1.00 0.37 C ATOM 268 O GLN B 17 -8.102 5.282 -3.641 1.00 0.40 O ATOM 269 CB GLN B 17 -8.700 2.016 -3.417 1.00 0.45 C ATOM 270 CG GLN B 17 -9.742 1.160 -4.138 1.00 0.53 C ATOM 271 CD GLN B 17 -11.123 1.803 -3.993 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.370 2.537 -3.057 1.00 1.06 O ATOM 273 NE2 GLN B 17 -12.042 1.556 -4.887 1.00 1.33 N ATOM 0 H GLN B 17 -6.627 1.453 -4.547 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.831 3.358 -5.110 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.924 1.380 -2.992 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.164 2.550 -2.588 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.483 1.065 -5.192 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.753 0.153 -3.720 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.836 0.940 -5.673 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.966 1.979 -4.799 1.00 1.33 H new ATOM 282 N TRP B 18 -6.354 4.053 -3.113 1.00 0.32 N ATOM 283 CA TRP B 18 -5.691 5.176 -2.410 1.00 0.30 C ATOM 284 C TRP B 18 -5.106 6.127 -3.445 1.00 0.31 C ATOM 285 O TRP B 18 -5.285 7.327 -3.390 1.00 0.35 O ATOM 286 CB TRP B 18 -4.558 4.527 -1.619 1.00 0.25 C ATOM 287 CG TRP B 18 -3.711 5.601 -1.022 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.806 6.086 0.233 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.641 6.330 -1.659 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.862 7.090 0.391 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.114 7.265 -0.749 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.085 6.261 -2.933 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.064 8.109 -1.104 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.037 7.095 -3.293 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.526 8.016 -2.389 1.00 0.38 C ATOM 0 H TRP B 18 -5.831 3.178 -3.115 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.373 5.737 -1.771 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.963 3.887 -0.835 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.958 3.892 -2.271 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.501 5.749 0.988 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.738 7.631 1.247 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.473 5.551 -3.648 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.672 8.824 -0.396 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.615 7.027 -4.285 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.289 8.662 -2.680 1.00 0.38 H new ATOM 306 N LYS B 19 -4.403 5.577 -4.389 1.00 0.30 N ATOM 307 CA LYS B 19 -3.779 6.404 -5.453 1.00 0.37 C ATOM 308 C LYS B 19 -4.873 7.157 -6.179 1.00 0.46 C ATOM 309 O LYS B 19 -4.694 8.280 -6.608 1.00 0.70 O ATOM 310 CB LYS B 19 -3.093 5.415 -6.396 1.00 0.40 C ATOM 311 CG LYS B 19 -1.774 4.926 -5.794 1.00 0.49 C ATOM 312 CD LYS B 19 -0.900 4.322 -6.897 1.00 0.96 C ATOM 313 CE LYS B 19 -0.358 2.966 -6.442 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.311 2.137 -7.679 1.00 1.92 N ATOM 0 H LYS B 19 -4.232 4.575 -4.470 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.066 7.130 -5.063 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.751 4.566 -6.583 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.906 5.891 -7.358 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.252 5.754 -5.315 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -1.969 4.182 -5.022 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.482 4.204 -7.811 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -0.075 4.995 -7.129 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.631 3.066 -5.995 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -1.004 2.515 -5.689 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.051 1.190 -7.449 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -1.268 2.054 -8.078 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.317 2.588 -8.375 1.00 1.92 H new ATOM 328 N ALA B 20 -6.014 6.545 -6.308 1.00 0.44 N ATOM 329 CA ALA B 20 -7.128 7.232 -6.993 1.00 0.52 C ATOM 330 C ALA B 20 -7.518 8.482 -6.207 1.00 0.56 C ATOM 331 O ALA B 20 -7.985 9.458 -6.761 1.00 0.74 O ATOM 332 CB ALA B 20 -8.278 6.235 -7.006 1.00 0.55 C ATOM 0 H ALA B 20 -6.218 5.605 -5.970 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.861 7.546 -8.002 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.141 6.681 -7.501 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -7.975 5.337 -7.544 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.543 5.972 -5.982 1.00 0.55 H new ATOM 338 N ALA B 21 -7.326 8.456 -4.913 1.00 0.54 N ATOM 339 CA ALA B 21 -7.683 9.641 -4.085 1.00 0.66 C ATOM 340 C ALA B 21 -6.452 10.177 -3.365 1.00 0.73 C ATOM 341 O ALA B 21 -6.541 10.772 -2.309 1.00 0.99 O ATOM 342 CB ALA B 21 -8.724 9.139 -3.087 1.00 0.71 C ATOM 0 H ALA B 21 -6.938 7.666 -4.397 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.071 10.461 -4.690 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.035 9.960 -2.441 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.589 8.754 -3.627 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.292 8.344 -2.480 1.00 0.71 H new ATOM 348 N ASN B 22 -5.312 9.990 -3.951 1.00 0.73 N ATOM 349 CA ASN B 22 -4.055 10.508 -3.337 1.00 0.88 C ATOM 350 C ASN B 22 -2.996 10.789 -4.406 1.00 1.08 C ATOM 351 O ASN B 22 -1.854 10.396 -4.266 1.00 0.00 O ATOM 352 CB ASN B 22 -3.568 9.428 -2.381 1.00 0.93 C ATOM 353 CG ASN B 22 -4.525 9.339 -1.195 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.731 10.304 -0.487 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.120 8.212 -0.952 1.00 0.94 N ATOM 0 H ASN B 22 -5.189 9.498 -4.836 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.237 11.449 -2.818 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.516 8.468 -2.894 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.561 9.659 -2.034 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.763 8.134 -0.164 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.945 7.404 -1.549 1.00 0.94 H new ATOM 362 N PRO B 23 -3.399 11.503 -5.422 1.00 0.00 N ATOM 363 CA PRO B 23 -2.460 11.884 -6.492 1.00 0.00 C ATOM 364 C PRO B 23 -1.510 12.919 -5.899 1.00 0.00 C ATOM 365 O PRO B 23 -0.386 13.083 -6.329 1.00 0.00 O ATOM 366 CB PRO B 23 -3.356 12.480 -7.575 1.00 0.00 C ATOM 367 CG PRO B 23 -4.579 12.932 -6.849 1.00 0.00 C ATOM 368 CD PRO B 23 -4.739 12.024 -5.657 1.00 0.00 C ATOM 0 HA PRO B 23 -1.858 11.072 -6.898 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.866 13.312 -8.081 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.599 11.741 -8.339 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.479 13.970 -6.533 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.455 12.878 -7.496 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.113 12.568 -4.789 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.448 11.222 -5.860 1.00 0.00 H new