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 Set 1.1: B 15 GLN : amide:sc= -1.37 K(o=-1.6,f=-0.25) USER MOD Set 1.2: B 19 LYS NZ :NH3+ -123:sc= -0.222 (180deg=-0.533) USER MOD Single : B 14 LYS NZ :NH3+ -175:sc= 0.355 (180deg=0.343) USER MOD Single : B 17 GLN : amide:sc= -0.21 X(o=-0.21,f=-0.075) USER MOD Single : B 22 ASN : amide:sc= -5.84! C(o=-5.8!,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.561 -9.356 -1.091 1.00 0.61 N ATOM 81 CA ARG B 7 1.206 -8.941 -0.662 1.00 0.80 C ATOM 82 C ARG B 7 0.895 -7.560 -1.247 1.00 0.65 C ATOM 83 O ARG B 7 -0.229 -7.259 -1.594 1.00 0.56 O ATOM 84 CB ARG B 7 1.288 -8.916 0.867 1.00 1.16 C ATOM 85 CG ARG B 7 0.140 -8.091 1.467 1.00 1.10 C ATOM 86 CD ARG B 7 0.570 -7.551 2.835 1.00 0.92 C ATOM 87 NE ARG B 7 0.509 -6.063 2.700 1.00 0.41 N ATOM 88 CZ ARG B 7 1.507 -5.394 2.176 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.584 -6.009 1.758 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.425 -4.098 2.071 1.00 1.08 N ATOM 0 HA ARG B 7 0.410 -9.604 -1.002 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.249 -9.934 1.253 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.244 -8.494 1.176 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.118 -7.267 0.802 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.752 -8.708 1.570 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.094 -7.903 3.625 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.576 -7.883 3.092 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.320 -5.562 3.020 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.655 -7.023 1.838 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.352 -5.474 1.353 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.589 -3.612 2.395 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.197 -3.569 1.665 1.00 1.08 H new ATOM 104 N ARG B 8 1.896 -6.730 -1.374 1.00 0.68 N ATOM 105 CA ARG B 8 1.681 -5.369 -1.957 1.00 0.67 C ATOM 106 C ARG B 8 1.042 -5.509 -3.322 1.00 0.48 C ATOM 107 O ARG B 8 0.141 -4.773 -3.674 1.00 0.50 O ATOM 108 CB ARG B 8 3.080 -4.764 -2.081 1.00 0.77 C ATOM 109 CG ARG B 8 2.988 -3.236 -2.078 1.00 0.73 C ATOM 110 CD ARG B 8 2.869 -2.728 -0.639 1.00 0.73 C ATOM 111 NE ARG B 8 4.065 -3.277 0.068 1.00 0.85 N ATOM 112 CZ ARG B 8 5.260 -2.790 -0.159 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.434 -1.811 -1.008 1.00 1.16 N ATOM 114 NH2 ARG B 8 6.289 -3.287 0.471 1.00 1.43 N ATOM 0 H ARG B 8 2.857 -6.935 -1.099 1.00 0.68 H new ATOM 0 HA ARG B 8 1.027 -4.746 -1.347 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.706 -5.101 -1.255 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.554 -5.107 -3.001 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.871 -2.808 -2.553 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.125 -2.913 -2.660 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.857 -1.639 -0.605 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.945 -3.072 -0.175 1.00 0.73 H new ATOM 0 HE ARG B 8 3.950 -4.040 0.735 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.634 -1.417 -1.503 1.00 1.16 H new ATOM 0 HH12 ARG B 8 6.370 -1.441 -1.175 1.00 1.16 H new ATOM 0 HH21 ARG B 8 6.160 -4.050 1.136 1.00 1.43 H new ATOM 0 HH22 ARG B 8 7.222 -2.912 0.299 1.00 1.43 H new ATOM 128 N GLU B 9 1.465 -6.476 -4.081 1.00 0.38 N ATOM 129 CA GLU B 9 0.825 -6.679 -5.407 1.00 0.34 C ATOM 130 C GLU B 9 -0.647 -6.972 -5.162 1.00 0.31 C ATOM 131 O GLU B 9 -1.508 -6.623 -5.945 1.00 0.34 O ATOM 132 CB GLU B 9 1.538 -7.874 -6.045 1.00 0.40 C ATOM 133 CG GLU B 9 3.027 -7.557 -6.219 1.00 0.59 C ATOM 134 CD GLU B 9 3.351 -7.415 -7.708 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.212 -6.318 -8.223 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.734 -8.406 -8.309 1.00 1.73 O ATOM 0 H GLU B 9 2.215 -7.126 -3.847 1.00 0.38 H new ATOM 0 HA GLU B 9 0.899 -5.813 -6.065 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.416 -8.758 -5.420 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.090 -8.103 -7.012 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.277 -6.636 -5.693 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.632 -8.350 -5.779 1.00 0.59 H new ATOM 143 N ARG B 10 -0.934 -7.568 -4.040 1.00 0.31 N ATOM 144 CA ARG B 10 -2.342 -7.841 -3.682 1.00 0.38 C ATOM 145 C ARG B 10 -2.960 -6.554 -3.143 1.00 0.35 C ATOM 146 O ARG B 10 -4.165 -6.432 -3.032 1.00 0.40 O ATOM 147 CB ARG B 10 -2.284 -8.919 -2.597 1.00 0.46 C ATOM 148 CG ARG B 10 -2.992 -10.183 -3.091 1.00 0.73 C ATOM 149 CD ARG B 10 -2.249 -11.419 -2.576 1.00 0.67 C ATOM 150 NE ARG B 10 -2.936 -12.580 -3.215 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.647 -13.806 -2.854 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.753 -14.038 -1.927 1.00 2.20 N ATOM 153 NH2 ARG B 10 -3.259 -14.808 -3.424 1.00 3.14 N ATOM 0 H ARG B 10 -0.245 -7.878 -3.354 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.945 -8.174 -4.527 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.247 -9.144 -2.349 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.758 -8.557 -1.685 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.024 -10.194 -2.742 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.024 -10.193 -4.180 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.194 -11.387 -2.848 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.296 -11.483 -1.489 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.636 -12.418 -3.939 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -1.272 -13.260 -1.476 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -1.537 -14.997 -1.655 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -3.958 -14.634 -4.146 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -3.038 -15.765 -3.147 1.00 3.14 H new ATOM 167 N ARG B 11 -2.141 -5.580 -2.829 1.00 0.29 N ATOM 168 CA ARG B 11 -2.688 -4.298 -2.327 1.00 0.29 C ATOM 169 C ARG B 11 -2.878 -3.324 -3.485 1.00 0.24 C ATOM 170 O ARG B 11 -3.324 -2.216 -3.291 1.00 0.25 O ATOM 171 CB ARG B 11 -1.652 -3.740 -1.358 1.00 0.32 C ATOM 172 CG ARG B 11 -1.493 -4.658 -0.137 1.00 0.41 C ATOM 173 CD ARG B 11 -2.849 -4.877 0.545 1.00 0.55 C ATOM 174 NE ARG B 11 -3.000 -6.360 0.629 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.113 -6.895 1.073 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.113 -6.140 1.452 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.223 -8.193 1.138 1.00 3.24 N ATOM 0 H ARG B 11 -1.124 -5.624 -2.901 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.654 -4.444 -1.844 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.693 -3.634 -1.866 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.952 -2.744 -1.032 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.075 -5.616 -0.446 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.790 -4.216 0.569 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.872 -4.421 1.535 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.658 -4.429 -0.032 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.231 -6.963 0.338 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.032 -5.124 1.404 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.973 -6.567 1.795 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.447 -8.786 0.845 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.085 -8.615 1.482 1.00 3.24 H new ATOM 191 N ALA B 12 -2.561 -3.725 -4.694 1.00 0.24 N ATOM 192 CA ALA B 12 -2.760 -2.799 -5.853 1.00 0.28 C ATOM 193 C ALA B 12 -4.192 -2.280 -5.806 1.00 0.31 C ATOM 194 O ALA B 12 -4.490 -1.176 -6.214 1.00 0.33 O ATOM 195 CB ALA B 12 -2.552 -3.662 -7.091 1.00 0.34 C ATOM 0 H ALA B 12 -2.178 -4.641 -4.926 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.082 -1.945 -5.845 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.682 -3.053 -7.985 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.545 -4.079 -7.079 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.280 -4.473 -7.096 1.00 0.34 H new ATOM 201 N GLU B 13 -5.068 -3.079 -5.271 1.00 0.34 N ATOM 202 CA GLU B 13 -6.481 -2.664 -5.133 1.00 0.41 C ATOM 203 C GLU B 13 -6.547 -1.610 -4.037 1.00 0.38 C ATOM 204 O GLU B 13 -7.236 -0.615 -4.148 1.00 0.42 O ATOM 205 CB GLU B 13 -7.211 -3.964 -4.758 1.00 0.48 C ATOM 206 CG GLU B 13 -7.557 -4.018 -3.268 1.00 0.52 C ATOM 207 CD GLU B 13 -8.733 -3.084 -2.964 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.812 -3.342 -3.468 1.00 1.18 O ATOM 209 OE2 GLU B 13 -8.531 -2.129 -2.233 1.00 1.15 O ATOM 0 H GLU B 13 -4.859 -4.014 -4.920 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.928 -2.221 -6.023 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -8.125 -4.049 -5.346 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -6.585 -4.818 -5.016 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.811 -5.039 -2.983 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.690 -3.728 -2.675 1.00 0.52 H new ATOM 216 N LYS B 14 -5.796 -1.816 -2.992 1.00 0.33 N ATOM 217 CA LYS B 14 -5.770 -0.814 -1.889 1.00 0.33 C ATOM 218 C LYS B 14 -5.015 0.414 -2.392 1.00 0.28 C ATOM 219 O LYS B 14 -5.365 1.546 -2.121 1.00 0.30 O ATOM 220 CB LYS B 14 -5.009 -1.486 -0.739 1.00 0.31 C ATOM 221 CG LYS B 14 -5.704 -2.788 -0.329 1.00 0.38 C ATOM 222 CD LYS B 14 -7.081 -2.479 0.263 1.00 1.23 C ATOM 223 CE LYS B 14 -7.965 -3.724 0.171 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.360 -3.217 0.296 1.00 1.83 N ATOM 0 H LYS B 14 -5.200 -2.632 -2.853 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.762 -0.502 -1.563 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.984 -1.694 -1.045 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.956 -0.810 0.115 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.809 -3.443 -1.194 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.096 -3.321 0.402 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.980 -2.167 1.303 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.543 -1.651 -0.275 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.817 -4.244 -0.776 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.731 -4.434 0.964 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.020 -4.020 0.327 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.450 -2.661 1.170 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.585 -2.616 -0.522 1.00 1.83 H new ATOM 238 N GLN B 15 -3.982 0.170 -3.143 1.00 0.25 N ATOM 239 CA GLN B 15 -3.161 1.266 -3.719 1.00 0.24 C ATOM 240 C GLN B 15 -3.959 2.014 -4.780 1.00 0.28 C ATOM 241 O GLN B 15 -4.032 3.221 -4.779 1.00 0.28 O ATOM 242 CB GLN B 15 -1.975 0.537 -4.356 1.00 0.24 C ATOM 243 CG GLN B 15 -0.715 0.796 -3.536 1.00 0.25 C ATOM 244 CD GLN B 15 0.239 -0.386 -3.701 1.00 0.30 C ATOM 245 OE1 GLN B 15 1.322 -0.242 -4.236 1.00 0.35 O ATOM 246 NE2 GLN B 15 -0.122 -1.557 -3.259 1.00 0.33 N ATOM 0 H GLN B 15 -3.664 -0.768 -3.388 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.853 2.005 -2.979 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.176 -0.533 -4.404 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.831 0.881 -5.380 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.234 1.717 -3.866 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -0.971 0.929 -2.485 1.00 0.25 H new ATOM 0 HE21 GLN B 15 -1.031 -1.675 -2.811 1.00 0.33 H new ATOM 0 HE22 GLN B 15 0.504 -2.356 -3.361 1.00 0.33 H new ATOM 255 N ALA B 16 -4.557 1.302 -5.686 1.00 0.35 N ATOM 256 CA ALA B 16 -5.353 1.976 -6.752 1.00 0.41 C ATOM 257 C ALA B 16 -6.577 2.649 -6.135 1.00 0.40 C ATOM 258 O ALA B 16 -7.047 3.658 -6.624 1.00 0.43 O ATOM 259 CB ALA B 16 -5.768 0.863 -7.714 1.00 0.48 C ATOM 0 H ALA B 16 -4.532 0.284 -5.739 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.787 2.753 -7.266 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.359 1.286 -8.527 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.878 0.385 -8.123 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.364 0.123 -7.179 1.00 0.48 H new ATOM 265 N GLN B 17 -7.081 2.122 -5.050 1.00 0.40 N ATOM 266 CA GLN B 17 -8.252 2.773 -4.404 1.00 0.42 C ATOM 267 C GLN B 17 -7.745 3.980 -3.632 1.00 0.37 C ATOM 268 O GLN B 17 -8.379 5.016 -3.571 1.00 0.40 O ATOM 269 CB GLN B 17 -8.836 1.723 -3.461 1.00 0.45 C ATOM 270 CG GLN B 17 -9.796 0.816 -4.235 1.00 0.53 C ATOM 271 CD GLN B 17 -11.137 1.529 -4.419 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.594 1.711 -5.530 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.791 1.945 -3.369 1.00 1.33 N ATOM 0 H GLN B 17 -6.736 1.280 -4.590 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.008 3.112 -5.112 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -8.035 1.130 -3.020 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.362 2.209 -2.639 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.371 0.563 -5.206 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.941 -0.121 -3.697 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.408 1.792 -2.436 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.685 2.423 -3.481 1.00 1.33 H new ATOM 282 N TRP B 18 -6.578 3.853 -3.074 1.00 0.32 N ATOM 283 CA TRP B 18 -5.974 4.984 -2.333 1.00 0.30 C ATOM 284 C TRP B 18 -5.431 5.991 -3.339 1.00 0.31 C ATOM 285 O TRP B 18 -5.647 7.182 -3.237 1.00 0.35 O ATOM 286 CB TRP B 18 -4.811 4.367 -1.554 1.00 0.25 C ATOM 287 CG TRP B 18 -4.030 5.467 -0.917 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.148 5.904 0.353 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.015 6.283 -1.533 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.266 6.958 0.542 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.538 7.217 -0.596 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.471 6.287 -2.810 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.546 8.133 -0.932 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.481 7.191 -3.155 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.016 8.114 -2.226 1.00 0.38 C ATOM 0 H TRP B 18 -6.013 3.004 -3.101 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.684 5.491 -1.680 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.186 3.680 -0.795 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.173 3.787 -2.222 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.817 5.501 1.099 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.169 7.476 1.415 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.824 5.577 -3.543 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.191 8.848 -0.205 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.067 7.179 -4.153 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.245 8.817 -2.504 1.00 0.38 H new ATOM 306 N LYS B 19 -4.720 5.498 -4.308 1.00 0.30 N ATOM 307 CA LYS B 19 -4.129 6.381 -5.346 1.00 0.37 C ATOM 308 C LYS B 19 -5.248 7.108 -6.059 1.00 0.46 C ATOM 309 O LYS B 19 -5.121 8.253 -6.444 1.00 0.70 O ATOM 310 CB LYS B 19 -3.402 5.447 -6.316 1.00 0.40 C ATOM 311 CG LYS B 19 -2.089 4.949 -5.706 1.00 0.49 C ATOM 312 CD LYS B 19 -1.417 3.982 -6.683 1.00 0.96 C ATOM 313 CE LYS B 19 0.091 3.962 -6.428 1.00 1.30 C ATOM 314 NZ LYS B 19 0.475 2.524 -6.485 1.00 1.92 N ATOM 0 H LYS B 19 -4.520 4.505 -4.427 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.449 7.124 -4.929 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.041 4.598 -6.559 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.199 5.971 -7.250 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.429 5.791 -5.496 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.281 4.450 -4.756 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.830 2.981 -6.562 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.619 4.288 -7.710 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.626 4.543 -7.180 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.333 4.396 -5.458 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.935 2.252 -5.593 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.376 1.943 -6.627 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 1.134 2.372 -7.275 1.00 1.92 H new ATOM 328 N ALA B 20 -6.355 6.445 -6.230 1.00 0.44 N ATOM 329 CA ALA B 20 -7.493 7.097 -6.911 1.00 0.52 C ATOM 330 C ALA B 20 -7.917 8.338 -6.130 1.00 0.56 C ATOM 331 O ALA B 20 -8.409 9.300 -6.687 1.00 0.74 O ATOM 332 CB ALA B 20 -8.611 6.066 -6.911 1.00 0.55 C ATOM 0 H ALA B 20 -6.516 5.484 -5.928 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.240 7.415 -7.922 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.490 6.483 -7.402 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.284 5.175 -7.447 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.861 5.800 -5.884 1.00 0.55 H new ATOM 338 N ALA B 21 -7.729 8.319 -4.836 1.00 0.54 N ATOM 339 CA ALA B 21 -8.122 9.494 -4.011 1.00 0.66 C ATOM 340 C ALA B 21 -6.919 10.040 -3.252 1.00 0.73 C ATOM 341 O ALA B 21 -7.050 10.653 -2.210 1.00 0.99 O ATOM 342 CB ALA B 21 -9.184 8.971 -3.049 1.00 0.71 C ATOM 0 H ALA B 21 -7.321 7.541 -4.318 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.501 10.315 -4.620 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.524 9.783 -2.406 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.028 8.580 -3.617 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.760 8.176 -2.436 1.00 0.71 H new ATOM 348 N ASN B 22 -5.754 9.844 -3.788 1.00 0.73 N ATOM 349 CA ASN B 22 -4.522 10.370 -3.127 1.00 0.88 C ATOM 350 C ASN B 22 -3.398 10.608 -4.144 1.00 1.08 C ATOM 351 O ASN B 22 -2.273 10.205 -3.924 1.00 0.00 O ATOM 352 CB ASN B 22 -4.089 9.314 -2.117 1.00 0.93 C ATOM 353 CG ASN B 22 -5.137 9.185 -1.016 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.474 10.149 -0.358 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.665 8.021 -0.790 1.00 0.94 N ATOM 0 H ASN B 22 -5.594 9.340 -4.660 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.729 11.328 -2.650 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.954 8.355 -2.617 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.126 9.586 -1.684 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.366 7.913 -0.057 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.379 7.215 -1.345 1.00 0.94 H new ATOM 362 N PRO B 23 -3.723 11.300 -5.201 1.00 0.00 N ATOM 363 CA PRO B 23 -2.711 11.640 -6.218 1.00 0.00 C ATOM 364 C PRO B 23 -1.806 12.707 -5.602 1.00 0.00 C ATOM 365 O PRO B 23 -0.655 12.861 -5.962 1.00 0.00 O ATOM 366 CB PRO B 23 -3.529 12.185 -7.385 1.00 0.00 C ATOM 367 CG PRO B 23 -4.800 12.667 -6.770 1.00 0.00 C ATOM 368 CD PRO B 23 -5.035 11.832 -5.536 1.00 0.00 C ATOM 0 HA PRO B 23 -2.080 10.814 -6.546 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.004 12.994 -7.892 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.719 11.412 -8.130 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.728 13.724 -6.513 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.630 12.565 -7.469 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.440 12.433 -4.721 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.750 11.032 -5.728 1.00 0.00 H new