USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=1 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= -0.175 F(o=-2.1,f=-0.17) USER MOD Single : B 17 GLN : amide:sc= -1.01 K(o=-1,f=-2.1!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -5.95! C(o=-5.9!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 3.068 -9.106 -1.196 1.00 0.61 N ATOM 81 CA ARG B 7 1.703 -8.752 -0.750 1.00 0.80 C ATOM 82 C ARG B 7 1.312 -7.404 -1.355 1.00 0.65 C ATOM 83 O ARG B 7 0.167 -7.161 -1.672 1.00 0.56 O ATOM 84 CB ARG B 7 1.789 -8.667 0.775 1.00 1.16 C ATOM 85 CG ARG B 7 0.526 -8.003 1.340 1.00 1.10 C ATOM 86 CD ARG B 7 0.794 -7.547 2.773 1.00 0.92 C ATOM 87 NE ARG B 7 -0.220 -6.489 3.050 1.00 0.41 N ATOM 88 CZ ARG B 7 -1.471 -6.809 3.269 1.00 0.93 C ATOM 89 NH1 ARG B 7 -1.856 -8.061 3.248 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.344 -5.870 3.511 1.00 1.08 N ATOM 0 HA ARG B 7 0.951 -9.477 -1.061 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.903 -9.666 1.196 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.670 -8.095 1.066 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.242 -7.151 0.722 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.308 -8.704 1.319 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.697 -8.376 3.473 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.807 -7.157 2.878 1.00 0.92 H new ATOM 0 HE ARG B 7 0.063 -5.509 3.069 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -1.178 -8.800 3.060 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -2.833 -8.297 3.420 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.051 -4.893 3.529 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.320 -6.113 3.682 1.00 1.08 H new ATOM 104 N ARG B 8 2.269 -6.533 -1.522 1.00 0.68 N ATOM 105 CA ARG B 8 1.973 -5.200 -2.118 1.00 0.67 C ATOM 106 C ARG B 8 1.280 -5.398 -3.452 1.00 0.48 C ATOM 107 O ARG B 8 0.362 -4.679 -3.797 1.00 0.50 O ATOM 108 CB ARG B 8 3.339 -4.534 -2.297 1.00 0.77 C ATOM 109 CG ARG B 8 3.223 -3.035 -2.020 1.00 0.73 C ATOM 110 CD ARG B 8 3.110 -2.799 -0.511 1.00 0.73 C ATOM 111 NE ARG B 8 4.313 -3.460 0.080 1.00 0.85 N ATOM 112 CZ ARG B 8 5.506 -2.938 -0.067 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.671 -1.826 -0.731 1.00 1.43 N ATOM 114 NH2 ARG B 8 6.541 -3.536 0.458 1.00 1.16 N ATOM 0 H ARG B 8 3.245 -6.688 -1.271 1.00 0.68 H new ATOM 0 HA ARG B 8 1.316 -4.589 -1.500 1.00 0.67 H new ATOM 0 HB2 ARG B 8 4.065 -4.984 -1.619 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.704 -4.699 -3.311 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.094 -2.513 -2.416 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.349 -2.627 -2.529 1.00 0.73 H new ATOM 0 HD2 ARG B 8 3.092 -1.734 -0.279 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.190 -3.227 -0.113 1.00 0.73 H new ATOM 0 HE ARG B 8 4.204 -4.328 0.604 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.866 -1.353 -1.142 1.00 1.43 H new ATOM 0 HH12 ARG B 8 6.605 -1.430 -0.838 1.00 1.43 H new ATOM 0 HH21 ARG B 8 6.418 -4.404 0.979 1.00 1.16 H new ATOM 0 HH22 ARG B 8 7.472 -3.135 0.347 1.00 1.16 H new ATOM 128 N GLU B 9 1.671 -6.401 -4.183 1.00 0.38 N ATOM 129 CA GLU B 9 0.973 -6.666 -5.468 1.00 0.34 C ATOM 130 C GLU B 9 -0.463 -7.027 -5.128 1.00 0.31 C ATOM 131 O GLU B 9 -1.395 -6.680 -5.826 1.00 0.34 O ATOM 132 CB GLU B 9 1.710 -7.842 -6.112 1.00 0.40 C ATOM 133 CG GLU B 9 3.150 -7.434 -6.437 1.00 0.59 C ATOM 134 CD GLU B 9 3.340 -7.378 -7.955 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.992 -6.365 -8.538 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.832 -8.349 -8.505 1.00 1.73 O ATOM 0 H GLU B 9 2.432 -7.040 -3.952 1.00 0.38 H new ATOM 0 HA GLU B 9 0.967 -5.817 -6.152 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.708 -8.698 -5.437 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.196 -8.152 -7.022 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.371 -6.461 -5.997 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.848 -8.148 -5.999 1.00 0.59 H new ATOM 143 N ARG B 10 -0.638 -7.678 -4.014 1.00 0.31 N ATOM 144 CA ARG B 10 -2.001 -8.022 -3.555 1.00 0.38 C ATOM 145 C ARG B 10 -2.655 -6.756 -3.010 1.00 0.35 C ATOM 146 O ARG B 10 -3.857 -6.687 -2.850 1.00 0.40 O ATOM 147 CB ARG B 10 -1.804 -9.050 -2.439 1.00 0.46 C ATOM 148 CG ARG B 10 -2.289 -10.425 -2.904 1.00 0.73 C ATOM 149 CD ARG B 10 -1.642 -11.507 -2.035 1.00 0.67 C ATOM 150 NE ARG B 10 -2.648 -12.608 -1.964 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.361 -13.734 -1.355 1.00 2.12 C ATOM 152 NH1 ARG B 10 -1.190 -13.914 -0.800 1.00 3.14 N ATOM 153 NH2 ARG B 10 -3.254 -14.684 -1.302 1.00 2.20 N ATOM 0 H ARG B 10 0.115 -7.987 -3.399 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.635 -8.420 -4.347 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.751 -9.101 -2.162 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.353 -8.743 -1.549 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.375 -10.485 -2.832 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.030 -10.580 -3.951 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.707 -11.856 -2.473 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.406 -11.125 -1.042 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.565 -12.484 -2.392 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.489 -13.174 -0.838 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -0.979 -14.794 -0.329 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -4.169 -14.549 -1.733 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -3.037 -15.562 -0.830 1.00 2.20 H new ATOM 167 N ARG B 11 -1.867 -5.743 -2.736 1.00 0.29 N ATOM 168 CA ARG B 11 -2.450 -4.483 -2.220 1.00 0.29 C ATOM 169 C ARG B 11 -2.727 -3.527 -3.372 1.00 0.24 C ATOM 170 O ARG B 11 -3.190 -2.428 -3.161 1.00 0.25 O ATOM 171 CB ARG B 11 -1.404 -3.882 -1.285 1.00 0.32 C ATOM 172 CG ARG B 11 -1.197 -4.791 -0.065 1.00 0.41 C ATOM 173 CD ARG B 11 -2.530 -5.009 0.662 1.00 0.55 C ATOM 174 NE ARG B 11 -2.662 -6.492 0.775 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.749 -7.035 1.267 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.745 -6.288 1.672 1.00 1.76 N ATOM 177 NH2 ARG B 11 -3.840 -8.333 1.354 1.00 3.24 N ATOM 0 H ARG B 11 -0.853 -5.742 -2.849 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.392 -4.663 -1.703 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.461 -3.755 -1.817 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.723 -2.892 -0.960 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.785 -5.749 -0.381 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.473 -4.342 0.614 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.528 -4.536 1.644 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.361 -4.579 0.103 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.896 -7.090 0.465 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.680 -5.272 1.606 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.586 -6.722 2.053 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.068 -8.921 1.040 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -4.684 -8.761 1.736 1.00 3.24 H new ATOM 191 N ALA B 12 -2.475 -3.932 -4.594 1.00 0.24 N ATOM 192 CA ALA B 12 -2.769 -3.015 -5.737 1.00 0.28 C ATOM 193 C ALA B 12 -4.233 -2.589 -5.638 1.00 0.31 C ATOM 194 O ALA B 12 -4.615 -1.519 -6.066 1.00 0.33 O ATOM 195 CB ALA B 12 -2.521 -3.841 -6.999 1.00 0.34 C ATOM 0 H ALA B 12 -2.086 -4.841 -4.845 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.153 -2.116 -5.741 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.718 -3.229 -7.879 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.484 -4.177 -7.016 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.183 -4.707 -7.003 1.00 0.34 H new ATOM 201 N GLU B 13 -5.045 -3.417 -5.031 1.00 0.34 N ATOM 202 CA GLU B 13 -6.473 -3.059 -4.850 1.00 0.41 C ATOM 203 C GLU B 13 -6.570 -2.042 -3.718 1.00 0.38 C ATOM 204 O GLU B 13 -7.390 -1.147 -3.743 1.00 0.42 O ATOM 205 CB GLU B 13 -7.180 -4.363 -4.480 1.00 0.48 C ATOM 206 CG GLU B 13 -7.425 -5.189 -5.744 1.00 0.52 C ATOM 207 CD GLU B 13 -8.698 -6.021 -5.572 1.00 0.77 C ATOM 208 OE1 GLU B 13 -9.757 -5.429 -5.449 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.592 -7.237 -5.568 1.00 1.18 O ATOM 0 H GLU B 13 -4.775 -4.326 -4.654 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.923 -2.618 -5.739 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.573 -4.930 -3.774 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.127 -4.148 -3.985 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -7.522 -4.531 -6.608 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.574 -5.843 -5.935 1.00 0.52 H new ATOM 216 N LYS B 14 -5.703 -2.147 -2.740 1.00 0.33 N ATOM 217 CA LYS B 14 -5.716 -1.158 -1.632 1.00 0.33 C ATOM 218 C LYS B 14 -5.019 0.102 -2.137 1.00 0.28 C ATOM 219 O LYS B 14 -5.397 1.216 -1.837 1.00 0.30 O ATOM 220 CB LYS B 14 -4.909 -1.812 -0.506 1.00 0.31 C ATOM 221 CG LYS B 14 -5.579 -3.120 -0.080 1.00 0.38 C ATOM 222 CD LYS B 14 -6.925 -2.817 0.577 1.00 1.23 C ATOM 223 CE LYS B 14 -7.439 -4.068 1.296 1.00 1.37 C ATOM 224 NZ LYS B 14 -8.865 -4.190 0.885 1.00 1.83 N ATOM 0 H LYS B 14 -4.992 -2.874 -2.666 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.715 -0.889 -1.288 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.891 -2.007 -0.842 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.840 -1.134 0.345 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.723 -3.765 -0.946 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -4.937 -3.659 0.616 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.818 -1.996 1.286 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.645 -2.497 -0.176 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -6.868 -4.951 1.008 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.347 -3.967 2.377 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.287 -5.026 1.338 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.385 -3.338 1.178 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -8.921 -4.291 -0.149 1.00 1.83 H new ATOM 238 N GLN B 15 -4.007 -0.100 -2.929 1.00 0.25 N ATOM 239 CA GLN B 15 -3.244 1.024 -3.520 1.00 0.24 C ATOM 240 C GLN B 15 -4.095 1.729 -4.567 1.00 0.28 C ATOM 241 O GLN B 15 -4.238 2.929 -4.553 1.00 0.28 O ATOM 242 CB GLN B 15 -2.038 0.341 -4.177 1.00 0.24 C ATOM 243 CG GLN B 15 -0.779 0.632 -3.367 1.00 0.25 C ATOM 244 CD GLN B 15 0.206 -0.522 -3.540 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.089 -1.688 -3.034 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.252 -0.364 -4.139 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.670 -1.025 -3.197 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.951 1.778 -2.790 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.204 -0.735 -4.235 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.916 0.701 -5.199 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.326 1.566 -3.699 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.030 0.757 -2.314 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.481 0.548 -4.534 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.901 -1.144 -4.247 1.00 0.33 H new ATOM 255 N ALA B 16 -4.667 0.992 -5.471 1.00 0.35 N ATOM 256 CA ALA B 16 -5.518 1.632 -6.514 1.00 0.41 C ATOM 257 C ALA B 16 -6.750 2.247 -5.856 1.00 0.40 C ATOM 258 O ALA B 16 -7.317 3.201 -6.353 1.00 0.43 O ATOM 259 CB ALA B 16 -5.913 0.504 -7.468 1.00 0.48 C ATOM 0 H ALA B 16 -4.585 -0.023 -5.536 1.00 0.35 H new ATOM 0 HA ALA B 16 -5.001 2.431 -7.044 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.542 0.904 -8.263 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.015 0.064 -7.902 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.463 -0.260 -6.920 1.00 0.48 H new ATOM 265 N GLN B 17 -7.153 1.732 -4.723 1.00 0.40 N ATOM 266 CA GLN B 17 -8.327 2.324 -4.028 1.00 0.42 C ATOM 267 C GLN B 17 -7.856 3.563 -3.287 1.00 0.37 C ATOM 268 O GLN B 17 -8.532 4.570 -3.224 1.00 0.40 O ATOM 269 CB GLN B 17 -8.801 1.251 -3.047 1.00 0.45 C ATOM 270 CG GLN B 17 -9.701 0.250 -3.769 1.00 0.53 C ATOM 271 CD GLN B 17 -9.993 -0.937 -2.848 1.00 0.66 C ATOM 272 OE1 GLN B 17 -9.693 -0.897 -1.671 1.00 1.06 O ATOM 273 NE2 GLN B 17 -10.569 -2.001 -3.336 1.00 1.33 N ATOM 0 H GLN B 17 -6.722 0.934 -4.255 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.132 2.613 -4.703 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.943 0.736 -2.615 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.344 1.713 -2.223 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -10.633 0.731 -4.065 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.217 -0.096 -4.682 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -10.822 -2.037 -4.324 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -10.767 -2.797 -2.730 1.00 1.33 H new ATOM 282 N TRP B 18 -6.673 3.490 -2.754 1.00 0.32 N ATOM 283 CA TRP B 18 -6.096 4.651 -2.038 1.00 0.30 C ATOM 284 C TRP B 18 -5.598 5.663 -3.063 1.00 0.31 C ATOM 285 O TRP B 18 -5.830 6.851 -2.962 1.00 0.35 O ATOM 286 CB TRP B 18 -4.905 4.080 -1.275 1.00 0.25 C ATOM 287 CG TRP B 18 -4.130 5.208 -0.682 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.230 5.677 0.578 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.138 6.019 -1.338 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.355 6.743 0.721 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.654 6.981 -0.435 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.619 5.999 -2.623 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.678 7.899 -0.810 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.647 6.905 -3.007 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.173 7.855 -2.110 1.00 0.38 C ATOM 0 H TRP B 18 -6.075 2.664 -2.785 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.813 5.145 -1.383 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.247 3.404 -0.491 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.272 3.497 -1.944 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.882 5.288 1.346 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.246 7.284 1.579 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.978 5.268 -3.332 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.317 8.634 -0.106 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.253 6.874 -4.012 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.414 8.559 -2.419 1.00 0.38 H new ATOM 306 N LYS B 19 -4.904 5.176 -4.047 1.00 0.30 N ATOM 307 CA LYS B 19 -4.358 6.063 -5.105 1.00 0.37 C ATOM 308 C LYS B 19 -5.510 6.777 -5.775 1.00 0.46 C ATOM 309 O LYS B 19 -5.410 7.926 -6.161 1.00 0.70 O ATOM 310 CB LYS B 19 -3.651 5.135 -6.097 1.00 0.40 C ATOM 311 CG LYS B 19 -2.317 4.649 -5.518 1.00 0.49 C ATOM 312 CD LYS B 19 -1.643 3.703 -6.513 1.00 0.96 C ATOM 313 CE LYS B 19 -0.252 3.326 -5.999 1.00 1.30 C ATOM 314 NZ LYS B 19 0.597 3.231 -7.218 1.00 1.92 N ATOM 0 H LYS B 19 -4.688 4.186 -4.165 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.671 6.815 -4.716 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.289 4.281 -6.323 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.477 5.661 -7.036 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.667 5.499 -5.311 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.485 4.138 -4.570 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -2.248 2.806 -6.645 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.564 4.181 -7.489 1.00 0.96 H new ATOM 0 HE2 LYS B 19 0.131 4.078 -5.309 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -0.274 2.380 -5.459 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 1.568 2.976 -6.946 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.212 2.503 -7.853 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.605 4.148 -7.708 1.00 1.92 H new ATOM 328 N ALA B 20 -6.617 6.104 -5.903 1.00 0.44 N ATOM 329 CA ALA B 20 -7.785 6.752 -6.535 1.00 0.52 C ATOM 330 C ALA B 20 -8.210 7.967 -5.711 1.00 0.56 C ATOM 331 O ALA B 20 -8.739 8.930 -6.231 1.00 0.74 O ATOM 332 CB ALA B 20 -8.886 5.701 -6.534 1.00 0.55 C ATOM 0 H ALA B 20 -6.759 5.141 -5.598 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.565 7.100 -7.544 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.785 6.115 -6.990 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.559 4.831 -7.103 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -9.104 5.403 -5.508 1.00 0.55 H new ATOM 338 N ALA B 21 -7.984 7.924 -4.423 1.00 0.54 N ATOM 339 CA ALA B 21 -8.377 9.074 -3.560 1.00 0.66 C ATOM 340 C ALA B 21 -7.155 9.674 -2.877 1.00 0.73 C ATOM 341 O ALA B 21 -7.246 10.281 -1.829 1.00 0.99 O ATOM 342 CB ALA B 21 -9.343 8.491 -2.532 1.00 0.71 C ATOM 0 H ALA B 21 -7.545 7.144 -3.934 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.836 9.878 -4.135 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.677 9.280 -1.858 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -10.204 8.062 -3.044 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.838 7.714 -1.958 1.00 0.71 H new ATOM 348 N ASN B 22 -6.022 9.527 -3.487 1.00 0.73 N ATOM 349 CA ASN B 22 -4.768 10.103 -2.912 1.00 0.88 C ATOM 350 C ASN B 22 -3.733 10.349 -4.014 1.00 1.08 C ATOM 351 O ASN B 22 -2.598 9.932 -3.900 1.00 0.00 O ATOM 352 CB ASN B 22 -4.239 9.076 -1.916 1.00 0.93 C ATOM 353 CG ASN B 22 -5.219 8.922 -0.757 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.490 9.865 -0.041 1.00 1.13 O ATOM 355 ND2 ASN B 22 -5.760 7.762 -0.546 1.00 0.94 N ATOM 0 H ASN B 22 -5.901 9.029 -4.369 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.964 11.061 -2.431 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -4.096 8.116 -2.412 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.265 9.389 -1.540 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -6.417 7.638 0.224 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -5.529 6.974 -1.151 1.00 0.94 H new ATOM 362 N PRO B 23 -4.153 11.048 -5.033 1.00 0.00 N ATOM 363 CA PRO B 23 -3.245 11.384 -6.146 1.00 0.00 C ATOM 364 C PRO B 23 -2.240 12.402 -5.627 1.00 0.00 C ATOM 365 O PRO B 23 -1.104 12.450 -6.047 1.00 0.00 O ATOM 366 CB PRO B 23 -4.168 11.982 -7.205 1.00 0.00 C ATOM 367 CG PRO B 23 -5.348 12.483 -6.439 1.00 0.00 C ATOM 368 CD PRO B 23 -5.487 11.591 -5.232 1.00 0.00 C ATOM 0 HA PRO B 23 -2.681 10.544 -6.551 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.677 12.789 -7.748 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -4.462 11.235 -7.942 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -5.203 13.521 -6.139 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -6.250 12.451 -7.051 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.823 12.151 -4.359 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -6.217 10.800 -5.403 1.00 0.00 H new