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= -0.511 F(o=-1.6,f=-0.51) USER MOD Single : B 17 GLN : amide:sc= -0.268 K(o=-0.27,f=-2.4!) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= -6.21! C(o=-6.2!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.367 -9.161 -0.931 1.00 0.61 N ATOM 81 CA ARG B 7 1.014 -8.797 -0.458 1.00 0.80 C ATOM 82 C ARG B 7 0.636 -7.441 -1.048 1.00 0.65 C ATOM 83 O ARG B 7 -0.511 -7.169 -1.335 1.00 0.56 O ATOM 84 CB ARG B 7 1.107 -8.725 1.067 1.00 1.16 C ATOM 85 CG ARG B 7 -0.186 -8.113 1.627 1.00 1.10 C ATOM 86 CD ARG B 7 0.009 -7.743 3.095 1.00 0.92 C ATOM 87 NE ARG B 7 -0.902 -6.587 3.330 1.00 0.41 N ATOM 88 CZ ARG B 7 -2.194 -6.765 3.413 1.00 0.93 C ATOM 89 NH1 ARG B 7 -2.714 -7.958 3.291 1.00 1.61 N ATOM 90 NH2 ARG B 7 -2.969 -5.737 3.618 1.00 1.08 N ATOM 0 HA ARG B 7 0.254 -9.517 -0.761 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.260 -9.722 1.481 1.00 1.16 H new ATOM 0 HB3 ARG B 7 1.966 -8.122 1.362 1.00 1.16 H new ATOM 0 HG2 ARG B 7 -0.458 -7.228 1.053 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -1.008 -8.822 1.528 1.00 1.10 H new ATOM 0 HD2 ARG B 7 -0.239 -8.579 3.748 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.046 -7.476 3.300 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.514 -5.649 3.427 1.00 0.41 H new ATOM 0 HH11 ARG B 7 -2.110 -8.764 3.129 1.00 1.61 H new ATOM 0 HH12 ARG B 7 -3.724 -8.083 3.358 1.00 1.61 H new ATOM 0 HH21 ARG B 7 -2.566 -4.805 3.712 1.00 1.08 H new ATOM 0 HH22 ARG B 7 -3.979 -5.865 3.684 1.00 1.08 H new ATOM 104 N ARG B 8 1.612 -6.595 -1.241 1.00 0.68 N ATOM 105 CA ARG B 8 1.341 -5.253 -1.829 1.00 0.67 C ATOM 106 C ARG B 8 0.603 -5.432 -3.139 1.00 0.48 C ATOM 107 O ARG B 8 -0.330 -4.713 -3.443 1.00 0.50 O ATOM 108 CB ARG B 8 2.726 -4.646 -2.067 1.00 0.77 C ATOM 109 CG ARG B 8 2.746 -3.167 -1.668 1.00 0.73 C ATOM 110 CD ARG B 8 2.188 -2.959 -0.247 1.00 0.73 C ATOM 111 NE ARG B 8 2.525 -4.195 0.527 1.00 0.85 N ATOM 112 CZ ARG B 8 1.851 -4.514 1.603 1.00 1.05 C ATOM 113 NH1 ARG B 8 0.869 -3.767 2.031 1.00 1.43 N ATOM 114 NH2 ARG B 8 2.165 -5.593 2.257 1.00 1.16 N ATOM 0 H ARG B 8 2.590 -6.777 -1.015 1.00 0.68 H new ATOM 0 HA ARG B 8 0.729 -4.617 -1.189 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.472 -5.193 -1.491 1.00 0.77 H new ATOM 0 HB3 ARG B 8 2.997 -4.748 -3.118 1.00 0.77 H new ATOM 0 HG2 ARG B 8 3.767 -2.789 -1.718 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.157 -2.589 -2.380 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.630 -2.078 0.218 1.00 0.73 H new ATOM 0 HD3 ARG B 8 1.110 -2.799 -0.273 1.00 0.73 H new ATOM 0 HE ARG B 8 3.288 -4.795 0.213 1.00 0.85 H new ATOM 0 HH11 ARG B 8 0.616 -2.919 1.525 1.00 1.43 H new ATOM 0 HH12 ARG B 8 0.355 -4.032 2.871 1.00 1.43 H new ATOM 0 HH21 ARG B 8 2.931 -6.183 1.931 1.00 1.16 H new ATOM 0 HH22 ARG B 8 1.646 -5.850 3.096 1.00 1.16 H new ATOM 128 N GLU B 9 0.980 -6.415 -3.899 1.00 0.38 N ATOM 129 CA GLU B 9 0.251 -6.664 -5.166 1.00 0.34 C ATOM 130 C GLU B 9 -1.193 -6.969 -4.799 1.00 0.31 C ATOM 131 O GLU B 9 -2.124 -6.575 -5.476 1.00 0.34 O ATOM 132 CB GLU B 9 0.933 -7.873 -5.812 1.00 0.40 C ATOM 133 CG GLU B 9 2.408 -7.553 -6.072 1.00 0.59 C ATOM 134 CD GLU B 9 2.625 -7.314 -7.569 1.00 1.24 C ATOM 135 OE1 GLU B 9 2.060 -8.057 -8.355 1.00 1.88 O ATOM 136 OE2 GLU B 9 3.351 -6.393 -7.904 1.00 1.73 O ATOM 0 H GLU B 9 1.753 -7.051 -3.701 1.00 0.38 H new ATOM 0 HA GLU B 9 0.264 -5.821 -5.857 1.00 0.34 H new ATOM 0 HB2 GLU B 9 0.849 -8.742 -5.160 1.00 0.40 H new ATOM 0 HB3 GLU B 9 0.435 -8.127 -6.748 1.00 0.40 H new ATOM 0 HG2 GLU B 9 2.704 -6.670 -5.506 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.035 -8.376 -5.730 1.00 0.59 H new ATOM 143 N ARG B 10 -1.377 -7.621 -3.684 1.00 0.31 N ATOM 144 CA ARG B 10 -2.749 -7.904 -3.204 1.00 0.38 C ATOM 145 C ARG B 10 -3.342 -6.602 -2.672 1.00 0.35 C ATOM 146 O ARG B 10 -4.539 -6.474 -2.504 1.00 0.40 O ATOM 147 CB ARG B 10 -2.587 -8.935 -2.083 1.00 0.46 C ATOM 148 CG ARG B 10 -3.292 -10.239 -2.470 1.00 0.73 C ATOM 149 CD ARG B 10 -2.315 -11.411 -2.335 1.00 0.67 C ATOM 150 NE ARG B 10 -2.814 -12.442 -3.292 1.00 1.55 N ATOM 151 CZ ARG B 10 -2.042 -13.431 -3.674 1.00 2.12 C ATOM 152 NH1 ARG B 10 -0.817 -13.536 -3.224 1.00 3.14 N ATOM 153 NH2 ARG B 10 -2.500 -14.321 -4.511 1.00 2.20 N ATOM 0 H ARG B 10 -0.629 -7.970 -3.085 1.00 0.31 H new ATOM 0 HA ARG B 10 -3.411 -8.285 -3.982 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -1.529 -9.123 -1.900 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -3.006 -8.546 -1.155 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -4.159 -10.400 -1.829 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -3.660 -10.175 -3.494 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -1.297 -11.106 -2.578 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -2.298 -11.795 -1.315 1.00 0.67 H new ATOM 0 HE ARG B 10 -3.766 -12.377 -3.653 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.453 -12.844 -2.569 1.00 3.14 H new ATOM 0 HH12 ARG B 10 -0.226 -14.310 -3.529 1.00 3.14 H new ATOM 0 HH21 ARG B 10 -3.454 -14.245 -4.865 1.00 2.20 H new ATOM 0 HH22 ARG B 10 -1.904 -15.092 -4.812 1.00 2.20 H new ATOM 167 N ARG B 11 -2.505 -5.619 -2.429 1.00 0.29 N ATOM 168 CA ARG B 11 -3.019 -4.318 -1.941 1.00 0.29 C ATOM 169 C ARG B 11 -3.200 -3.368 -3.117 1.00 0.24 C ATOM 170 O ARG B 11 -3.537 -2.219 -2.936 1.00 0.25 O ATOM 171 CB ARG B 11 -1.955 -3.786 -0.983 1.00 0.32 C ATOM 172 CG ARG B 11 -1.840 -4.708 0.242 1.00 0.41 C ATOM 173 CD ARG B 11 -3.202 -4.806 0.938 1.00 0.55 C ATOM 174 NE ARG B 11 -3.478 -6.270 1.020 1.00 1.59 N ATOM 175 CZ ARG B 11 -4.680 -6.713 1.302 1.00 2.18 C ATOM 176 NH1 ARG B 11 -5.666 -5.881 1.517 1.00 1.76 N ATOM 177 NH2 ARG B 11 -4.895 -7.999 1.367 1.00 3.24 N ATOM 0 H ARG B 11 -1.493 -5.670 -2.550 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.985 -4.416 -1.445 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.994 -3.724 -1.493 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -2.213 -2.776 -0.665 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -1.505 -5.699 -0.065 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -1.093 -4.319 0.934 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -3.175 -4.352 1.928 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.975 -4.288 0.371 1.00 0.55 H new ATOM 0 HE ARG B 11 -2.722 -6.935 0.855 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -5.505 -4.875 1.466 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -6.596 -6.238 1.735 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -4.131 -8.653 1.199 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -5.827 -8.350 1.586 1.00 3.24 H new ATOM 191 N ALA B 12 -3.008 -3.837 -4.326 1.00 0.24 N ATOM 192 CA ALA B 12 -3.213 -2.937 -5.498 1.00 0.28 C ATOM 193 C ALA B 12 -4.626 -2.366 -5.412 1.00 0.31 C ATOM 194 O ALA B 12 -4.902 -1.284 -5.885 1.00 0.33 O ATOM 195 CB ALA B 12 -3.057 -3.827 -6.731 1.00 0.34 C ATOM 0 H ALA B 12 -2.722 -4.791 -4.548 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.510 -2.105 -5.534 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -3.196 -3.229 -7.631 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -2.060 -4.268 -6.738 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.804 -4.620 -6.704 1.00 0.34 H new ATOM 201 N GLU B 13 -5.511 -3.082 -4.768 1.00 0.34 N ATOM 202 CA GLU B 13 -6.894 -2.573 -4.599 1.00 0.41 C ATOM 203 C GLU B 13 -6.872 -1.496 -3.520 1.00 0.38 C ATOM 204 O GLU B 13 -7.585 -0.515 -3.589 1.00 0.42 O ATOM 205 CB GLU B 13 -7.725 -3.779 -4.157 1.00 0.48 C ATOM 206 CG GLU B 13 -7.695 -4.850 -5.247 1.00 0.52 C ATOM 207 CD GLU B 13 -7.683 -6.237 -4.601 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.860 -6.454 -3.727 1.00 1.15 O ATOM 209 OE2 GLU B 13 -8.498 -7.057 -4.991 1.00 1.18 O ATOM 0 H GLU B 13 -5.331 -3.996 -4.354 1.00 0.34 H new ATOM 0 HA GLU B 13 -7.309 -2.136 -5.507 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -7.330 -4.183 -3.225 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.753 -3.473 -3.962 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.564 -4.747 -5.896 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.812 -4.721 -5.873 1.00 0.52 H new ATOM 216 N LYS B 14 -6.016 -1.653 -2.539 1.00 0.33 N ATOM 217 CA LYS B 14 -5.906 -0.616 -1.482 1.00 0.33 C ATOM 218 C LYS B 14 -5.091 0.538 -2.056 1.00 0.28 C ATOM 219 O LYS B 14 -5.359 1.700 -1.827 1.00 0.30 O ATOM 220 CB LYS B 14 -5.158 -1.295 -0.331 1.00 0.31 C ATOM 221 CG LYS B 14 -5.984 -2.465 0.206 1.00 0.38 C ATOM 222 CD LYS B 14 -7.205 -1.930 0.958 1.00 1.23 C ATOM 223 CE LYS B 14 -8.094 -3.100 1.391 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.466 -2.727 0.945 1.00 1.83 N ATOM 0 H LYS B 14 -5.394 -2.454 -2.430 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.865 -0.227 -1.142 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -4.187 -1.651 -0.676 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.968 -0.576 0.466 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -6.303 -3.106 -0.616 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.375 -3.078 0.870 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.886 -1.360 1.831 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.768 -1.249 0.320 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.770 -4.033 0.931 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -8.056 -3.246 2.470 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -10.133 -3.481 1.206 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.751 -1.838 1.404 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.473 -2.601 -0.087 1.00 1.83 H new ATOM 238 N GLN B 15 -4.103 0.191 -2.828 1.00 0.25 N ATOM 239 CA GLN B 15 -3.234 1.197 -3.483 1.00 0.24 C ATOM 240 C GLN B 15 -4.013 1.923 -4.573 1.00 0.28 C ATOM 241 O GLN B 15 -4.031 3.129 -4.634 1.00 0.28 O ATOM 242 CB GLN B 15 -2.108 0.361 -4.102 1.00 0.24 C ATOM 243 CG GLN B 15 -0.827 0.551 -3.299 1.00 0.25 C ATOM 244 CD GLN B 15 0.007 -0.727 -3.379 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.410 -1.793 -2.754 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.042 -0.757 -4.014 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.857 -0.777 -3.036 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.865 1.957 -2.795 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.388 -0.692 -4.114 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.947 0.660 -5.138 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.260 1.395 -3.690 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.065 0.781 -2.260 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.365 0.078 -4.502 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.588 -1.618 -4.060 1.00 0.33 H new ATOM 255 N ALA B 16 -4.658 1.192 -5.432 1.00 0.35 N ATOM 256 CA ALA B 16 -5.439 1.845 -6.520 1.00 0.41 C ATOM 257 C ALA B 16 -6.583 2.652 -5.915 1.00 0.40 C ATOM 258 O ALA B 16 -7.020 3.638 -6.476 1.00 0.43 O ATOM 259 CB ALA B 16 -5.976 0.702 -7.383 1.00 0.48 C ATOM 0 H ALA B 16 -4.680 0.172 -5.431 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.834 2.533 -7.110 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.562 1.112 -8.206 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -5.142 0.126 -7.784 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.607 0.053 -6.776 1.00 0.48 H new ATOM 265 N GLN B 17 -7.054 2.264 -4.758 1.00 0.40 N ATOM 266 CA GLN B 17 -8.146 3.043 -4.118 1.00 0.42 C ATOM 267 C GLN B 17 -7.527 4.267 -3.461 1.00 0.37 C ATOM 268 O GLN B 17 -8.081 5.348 -3.468 1.00 0.40 O ATOM 269 CB GLN B 17 -8.755 2.104 -3.076 1.00 0.45 C ATOM 270 CG GLN B 17 -9.796 1.205 -3.745 1.00 0.53 C ATOM 271 CD GLN B 17 -11.032 2.029 -4.113 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.151 3.176 -3.729 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.966 1.488 -4.847 1.00 1.33 N ATOM 0 H GLN B 17 -6.731 1.449 -4.236 1.00 0.40 H new ATOM 0 HA GLN B 17 -8.908 3.385 -4.818 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.974 1.496 -2.618 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.218 2.682 -2.277 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.374 0.747 -4.639 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -10.075 0.394 -3.073 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.867 0.526 -5.170 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.794 2.028 -5.098 1.00 1.33 H new ATOM 282 N TRP B 18 -6.353 4.099 -2.929 1.00 0.32 N ATOM 283 CA TRP B 18 -5.641 5.238 -2.302 1.00 0.30 C ATOM 284 C TRP B 18 -5.049 6.108 -3.405 1.00 0.31 C ATOM 285 O TRP B 18 -5.178 7.315 -3.412 1.00 0.35 O ATOM 286 CB TRP B 18 -4.513 4.598 -1.495 1.00 0.25 C ATOM 287 CG TRP B 18 -3.611 5.673 -0.987 1.00 0.24 C ATOM 288 CD1 TRP B 18 -3.652 6.243 0.236 1.00 0.30 C ATOM 289 CD2 TRP B 18 -2.532 6.316 -1.696 1.00 0.24 C ATOM 290 NE1 TRP B 18 -2.664 7.216 0.303 1.00 0.31 N ATOM 291 CE2 TRP B 18 -1.944 7.286 -0.864 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.016 6.141 -2.975 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -0.871 8.061 -1.300 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -0.947 6.906 -3.415 1.00 0.36 C ATOM 295 CH2 TRP B 18 -0.374 7.862 -2.589 1.00 0.38 C ATOM 0 H TRP B 18 -5.852 3.211 -2.902 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.290 5.857 -1.682 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -4.923 4.026 -0.663 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -3.954 3.900 -2.117 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.338 5.985 1.029 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -2.494 7.806 1.118 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.452 5.403 -3.632 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -0.431 8.804 -0.651 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -0.556 6.756 -4.411 1.00 0.36 H new ATOM 0 HH2 TRP B 18 0.458 8.453 -2.944 1.00 0.38 H new ATOM 306 N LYS B 19 -4.400 5.476 -4.336 1.00 0.30 N ATOM 307 CA LYS B 19 -3.775 6.214 -5.465 1.00 0.37 C ATOM 308 C LYS B 19 -4.862 6.960 -6.209 1.00 0.46 C ATOM 309 O LYS B 19 -4.660 8.051 -6.707 1.00 0.70 O ATOM 310 CB LYS B 19 -3.154 5.145 -6.368 1.00 0.40 C ATOM 311 CG LYS B 19 -1.851 4.618 -5.761 1.00 0.49 C ATOM 312 CD LYS B 19 -0.972 4.031 -6.868 1.00 0.96 C ATOM 313 CE LYS B 19 -1.047 2.503 -6.832 1.00 1.30 C ATOM 314 NZ LYS B 19 -0.240 2.052 -7.999 1.00 1.92 N ATOM 0 H LYS B 19 -4.273 4.464 -4.364 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.025 6.933 -5.135 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -3.857 4.323 -6.504 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -2.958 5.564 -7.355 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.323 5.424 -5.252 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.068 3.856 -5.012 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -1.302 4.398 -7.840 1.00 0.96 H new ATOM 0 HD3 LYS B 19 0.060 4.357 -6.737 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -0.645 2.110 -5.898 1.00 1.30 H new ATOM 0 HE3 LYS B 19 -2.078 2.156 -6.907 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 -0.243 1.013 -8.042 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 -0.650 2.436 -8.874 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 0.738 2.391 -7.897 1.00 1.92 H new ATOM 328 N ALA B 20 -6.026 6.379 -6.276 1.00 0.44 N ATOM 329 CA ALA B 20 -7.137 7.057 -6.976 1.00 0.52 C ATOM 330 C ALA B 20 -7.422 8.396 -6.300 1.00 0.56 C ATOM 331 O ALA B 20 -7.862 9.341 -6.924 1.00 0.74 O ATOM 332 CB ALA B 20 -8.335 6.125 -6.839 1.00 0.55 C ATOM 0 H ALA B 20 -6.250 5.468 -5.876 1.00 0.44 H new ATOM 0 HA ALA B 20 -6.907 7.258 -8.022 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.198 6.566 -7.337 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.103 5.164 -7.299 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.562 5.977 -5.783 1.00 0.55 H new ATOM 338 N ALA B 21 -7.166 8.479 -5.021 1.00 0.54 N ATOM 339 CA ALA B 21 -7.411 9.753 -4.293 1.00 0.66 C ATOM 340 C ALA B 21 -6.121 10.253 -3.653 1.00 0.73 C ATOM 341 O ALA B 21 -6.133 10.984 -2.682 1.00 0.99 O ATOM 342 CB ALA B 21 -8.456 9.414 -3.231 1.00 0.71 C ATOM 0 H ALA B 21 -6.798 7.718 -4.451 1.00 0.54 H new ATOM 0 HA ALA B 21 -7.757 10.547 -4.955 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -8.689 10.307 -2.651 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.362 9.049 -3.715 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.064 8.643 -2.568 1.00 0.71 H new ATOM 348 N ASN B 22 -5.015 9.879 -4.218 1.00 0.73 N ATOM 349 CA ASN B 22 -3.695 10.338 -3.685 1.00 0.88 C ATOM 350 C ASN B 22 -2.626 10.317 -4.784 1.00 1.08 C ATOM 351 O ASN B 22 -1.544 9.800 -4.583 1.00 0.00 O ATOM 352 CB ASN B 22 -3.316 9.364 -2.576 1.00 0.93 C ATOM 353 CG ASN B 22 -4.324 9.455 -1.434 1.00 0.94 C ATOM 354 OD1 ASN B 22 -4.525 10.506 -0.860 1.00 1.13 O ATOM 355 ND2 ASN B 22 -4.966 8.383 -1.082 1.00 0.94 N ATOM 0 H ASN B 22 -4.960 9.269 -5.034 1.00 0.73 H new ATOM 0 HA ASN B 22 -3.763 11.362 -3.317 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.289 8.347 -2.968 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -2.315 9.591 -2.208 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -5.643 8.421 -0.320 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -4.793 7.503 -1.567 1.00 0.94 H new ATOM 362 N PRO B 23 -2.948 10.911 -5.901 1.00 0.00 N ATOM 363 CA PRO B 23 -1.985 10.992 -7.013 1.00 0.00 C ATOM 364 C PRO B 23 -0.925 12.012 -6.614 1.00 0.00 C ATOM 365 O PRO B 23 0.208 11.962 -7.048 1.00 0.00 O ATOM 366 CB PRO B 23 -2.823 11.477 -8.192 1.00 0.00 C ATOM 367 CG PRO B 23 -3.980 12.190 -7.572 1.00 0.00 C ATOM 368 CD PRO B 23 -4.209 11.565 -6.219 1.00 0.00 C ATOM 0 HA PRO B 23 -1.477 10.059 -7.257 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -2.249 12.142 -8.838 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.157 10.643 -8.809 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -3.769 13.255 -7.474 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -4.869 12.097 -8.195 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -4.465 12.317 -5.473 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.031 10.850 -6.246 1.00 0.00 H new