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= -0.303 F(o=-2.5,f=-0.3) USER MOD Single : B 17 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.14) USER MOD Single : B 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN :FLIP amide:sc= -5.64! C(o=-6.2!,f=-5.6!) USER MOD ----------------------------------------------------------------- ATOM 80 N ARG B 7 2.849 -9.241 -1.213 1.00 0.61 N ATOM 81 CA ARG B 7 1.480 -8.878 -0.788 1.00 0.80 C ATOM 82 C ARG B 7 1.130 -7.501 -1.361 1.00 0.65 C ATOM 83 O ARG B 7 0.000 -7.230 -1.715 1.00 0.56 O ATOM 84 CB ARG B 7 1.549 -8.863 0.742 1.00 1.16 C ATOM 85 CG ARG B 7 0.390 -8.055 1.341 1.00 1.10 C ATOM 86 CD ARG B 7 0.803 -7.521 2.717 1.00 0.92 C ATOM 87 NE ARG B 7 0.647 -6.038 2.622 1.00 0.41 N ATOM 88 CZ ARG B 7 1.546 -5.306 2.015 1.00 0.93 C ATOM 89 NH1 ARG B 7 2.604 -5.855 1.477 1.00 1.61 N ATOM 90 NH2 ARG B 7 1.383 -4.015 1.948 1.00 1.08 N ATOM 0 HA ARG B 7 0.710 -9.566 -1.138 1.00 0.80 H new ATOM 0 HB2 ARG B 7 1.517 -9.885 1.120 1.00 1.16 H new ATOM 0 HB3 ARG B 7 2.499 -8.434 1.062 1.00 1.16 H new ATOM 0 HG2 ARG B 7 0.129 -7.228 0.681 1.00 1.10 H new ATOM 0 HG3 ARG B 7 -0.497 -8.682 1.433 1.00 1.10 H new ATOM 0 HD2 ARG B 7 0.173 -7.934 3.505 1.00 0.92 H new ATOM 0 HD3 ARG B 7 1.831 -7.795 2.954 1.00 0.92 H new ATOM 0 HE ARG B 7 -0.171 -5.590 3.036 1.00 0.41 H new ATOM 0 HH11 ARG B 7 2.736 -6.865 1.528 1.00 1.61 H new ATOM 0 HH12 ARG B 7 3.297 -5.273 1.007 1.00 1.61 H new ATOM 0 HH21 ARG B 7 0.560 -3.583 2.367 1.00 1.08 H new ATOM 0 HH22 ARG B 7 2.079 -3.437 1.477 1.00 1.08 H new ATOM 104 N ARG B 8 2.109 -6.641 -1.471 1.00 0.68 N ATOM 105 CA ARG B 8 1.864 -5.281 -2.043 1.00 0.67 C ATOM 106 C ARG B 8 1.212 -5.427 -3.402 1.00 0.48 C ATOM 107 O ARG B 8 0.288 -4.712 -3.738 1.00 0.50 O ATOM 108 CB ARG B 8 3.253 -4.653 -2.175 1.00 0.77 C ATOM 109 CG ARG B 8 3.145 -3.127 -2.165 1.00 0.73 C ATOM 110 CD ARG B 8 2.972 -2.633 -0.727 1.00 0.73 C ATOM 111 NE ARG B 8 4.159 -3.157 0.012 1.00 0.85 N ATOM 112 CZ ARG B 8 5.346 -2.627 -0.160 1.00 1.05 C ATOM 113 NH1 ARG B 8 5.517 -1.627 -0.984 1.00 1.16 N ATOM 114 NH2 ARG B 8 6.367 -3.103 0.498 1.00 1.43 N ATOM 0 H ARG B 8 3.072 -6.822 -1.188 1.00 0.68 H new ATOM 0 HA ARG B 8 1.206 -4.670 -1.426 1.00 0.67 H new ATOM 0 HB2 ARG B 8 3.890 -4.985 -1.355 1.00 0.77 H new ATOM 0 HB3 ARG B 8 3.724 -4.986 -3.100 1.00 0.77 H new ATOM 0 HG2 ARG B 8 4.039 -2.686 -2.606 1.00 0.73 H new ATOM 0 HG3 ARG B 8 2.299 -2.808 -2.774 1.00 0.73 H new ATOM 0 HD2 ARG B 8 2.932 -1.544 -0.687 1.00 0.73 H new ATOM 0 HD3 ARG B 8 2.043 -3.002 -0.293 1.00 0.73 H new ATOM 0 HE ARG B 8 4.045 -3.937 0.659 1.00 0.85 H new ATOM 0 HH11 ARG B 8 4.722 -1.251 -1.501 1.00 1.16 H new ATOM 0 HH12 ARG B 8 6.445 -1.223 -1.110 1.00 1.16 H new ATOM 0 HH21 ARG B 8 6.240 -3.883 1.142 1.00 1.43 H new ATOM 0 HH22 ARG B 8 7.293 -2.695 0.368 1.00 1.43 H new ATOM 128 N GLU B 9 1.652 -6.377 -4.171 1.00 0.38 N ATOM 129 CA GLU B 9 1.004 -6.591 -5.489 1.00 0.34 C ATOM 130 C GLU B 9 -0.453 -6.936 -5.224 1.00 0.31 C ATOM 131 O GLU B 9 -1.345 -6.555 -5.958 1.00 0.34 O ATOM 132 CB GLU B 9 1.749 -7.756 -6.144 1.00 0.40 C ATOM 133 CG GLU B 9 3.223 -7.384 -6.333 1.00 0.59 C ATOM 134 CD GLU B 9 3.648 -7.683 -7.773 1.00 1.24 C ATOM 135 OE1 GLU B 9 3.890 -8.841 -8.070 1.00 1.73 O ATOM 136 OE2 GLU B 9 3.727 -6.747 -8.552 1.00 1.88 O ATOM 0 H GLU B 9 2.422 -7.008 -3.949 1.00 0.38 H new ATOM 0 HA GLU B 9 1.040 -5.720 -6.143 1.00 0.34 H new ATOM 0 HB2 GLU B 9 1.666 -8.648 -5.524 1.00 0.40 H new ATOM 0 HB3 GLU B 9 1.297 -7.994 -7.107 1.00 0.40 H new ATOM 0 HG2 GLU B 9 3.373 -6.327 -6.111 1.00 0.59 H new ATOM 0 HG3 GLU B 9 3.843 -7.948 -5.636 1.00 0.59 H new ATOM 143 N ARG B 10 -0.697 -7.611 -4.135 1.00 0.31 N ATOM 144 CA ARG B 10 -2.091 -7.934 -3.763 1.00 0.38 C ATOM 145 C ARG B 10 -2.744 -6.670 -3.210 1.00 0.35 C ATOM 146 O ARG B 10 -3.951 -6.580 -3.108 1.00 0.40 O ATOM 147 CB ARG B 10 -1.990 -9.020 -2.687 1.00 0.46 C ATOM 148 CG ARG B 10 -2.646 -10.309 -3.194 1.00 0.73 C ATOM 149 CD ARG B 10 -1.728 -11.500 -2.907 1.00 0.67 C ATOM 150 NE ARG B 10 -2.128 -12.546 -3.896 1.00 1.55 N ATOM 151 CZ ARG B 10 -1.715 -13.783 -3.763 1.00 2.12 C ATOM 152 NH1 ARG B 10 -0.945 -14.128 -2.762 1.00 2.20 N ATOM 153 NH2 ARG B 10 -2.078 -14.680 -4.638 1.00 3.14 N ATOM 0 H ARG B 10 0.015 -7.951 -3.489 1.00 0.31 H new ATOM 0 HA ARG B 10 -2.691 -8.283 -4.603 1.00 0.38 H new ATOM 0 HB2 ARG B 10 -0.945 -9.205 -2.440 1.00 0.46 H new ATOM 0 HB3 ARG B 10 -2.480 -8.686 -1.772 1.00 0.46 H new ATOM 0 HG2 ARG B 10 -3.610 -10.454 -2.707 1.00 0.73 H new ATOM 0 HG3 ARG B 10 -2.838 -10.235 -4.264 1.00 0.73 H new ATOM 0 HD2 ARG B 10 -0.679 -11.227 -3.024 1.00 0.67 H new ATOM 0 HD3 ARG B 10 -1.852 -11.856 -1.884 1.00 0.67 H new ATOM 0 HE ARG B 10 -2.728 -12.295 -4.682 1.00 1.55 H new ATOM 0 HH11 ARG B 10 -0.660 -13.431 -2.074 1.00 2.20 H new ATOM 0 HH12 ARG B 10 -0.630 -15.094 -2.670 1.00 2.20 H new ATOM 0 HH21 ARG B 10 -2.679 -14.417 -5.419 1.00 3.14 H new ATOM 0 HH22 ARG B 10 -1.761 -15.645 -4.541 1.00 3.14 H new ATOM 167 N ARG B 11 -1.951 -5.676 -2.876 1.00 0.29 N ATOM 168 CA ARG B 11 -2.541 -4.417 -2.364 1.00 0.29 C ATOM 169 C ARG B 11 -2.798 -3.459 -3.520 1.00 0.24 C ATOM 170 O ARG B 11 -3.281 -2.368 -3.318 1.00 0.25 O ATOM 171 CB ARG B 11 -1.511 -3.812 -1.413 1.00 0.32 C ATOM 172 CG ARG B 11 -1.310 -4.704 -0.179 1.00 0.41 C ATOM 173 CD ARG B 11 -2.658 -5.007 0.489 1.00 0.55 C ATOM 174 NE ARG B 11 -2.738 -6.498 0.528 1.00 1.59 N ATOM 175 CZ ARG B 11 -3.840 -7.100 0.902 1.00 2.18 C ATOM 176 NH1 ARG B 11 -4.896 -6.409 1.250 1.00 1.76 N ATOM 177 NH2 ARG B 11 -3.887 -8.404 0.928 1.00 3.24 N ATOM 0 H ARG B 11 -0.933 -5.691 -2.938 1.00 0.29 H new ATOM 0 HA ARG B 11 -3.489 -4.601 -1.859 1.00 0.29 H new ATOM 0 HB2 ARG B 11 -0.561 -3.685 -1.933 1.00 0.32 H new ATOM 0 HB3 ARG B 11 -1.838 -2.820 -1.100 1.00 0.32 H new ATOM 0 HG2 ARG B 11 -0.824 -5.635 -0.471 1.00 0.41 H new ATOM 0 HG3 ARG B 11 -0.648 -4.209 0.532 1.00 0.41 H new ATOM 0 HD2 ARG B 11 -2.707 -4.582 1.491 1.00 0.55 H new ATOM 0 HD3 ARG B 11 -3.485 -4.581 -0.079 1.00 0.55 H new ATOM 0 HE ARG B 11 -1.926 -7.054 0.260 1.00 1.59 H new ATOM 0 HH11 ARG B 11 -4.867 -5.390 1.232 1.00 1.76 H new ATOM 0 HH12 ARG B 11 -5.748 -6.890 1.539 1.00 1.76 H new ATOM 0 HH21 ARG B 11 -3.068 -8.949 0.658 1.00 3.24 H new ATOM 0 HH22 ARG B 11 -4.742 -8.878 1.218 1.00 3.24 H new ATOM 191 N ALA B 12 -2.498 -3.852 -4.737 1.00 0.24 N ATOM 192 CA ALA B 12 -2.769 -2.934 -5.885 1.00 0.28 C ATOM 193 C ALA B 12 -4.230 -2.496 -5.816 1.00 0.31 C ATOM 194 O ALA B 12 -4.594 -1.423 -6.253 1.00 0.33 O ATOM 195 CB ALA B 12 -2.503 -3.764 -7.140 1.00 0.34 C ATOM 0 H ALA B 12 -2.085 -4.752 -4.980 1.00 0.24 H new ATOM 0 HA ALA B 12 -2.149 -2.037 -5.877 1.00 0.28 H new ATOM 0 HB1 ALA B 12 -2.682 -3.153 -8.025 1.00 0.34 H new ATOM 0 HB2 ALA B 12 -1.468 -4.105 -7.138 1.00 0.34 H new ATOM 0 HB3 ALA B 12 -3.169 -4.627 -7.154 1.00 0.34 H new ATOM 201 N GLU B 13 -5.063 -3.315 -5.225 1.00 0.34 N ATOM 202 CA GLU B 13 -6.491 -2.943 -5.074 1.00 0.41 C ATOM 203 C GLU B 13 -6.598 -1.922 -3.943 1.00 0.38 C ATOM 204 O GLU B 13 -7.405 -1.015 -3.984 1.00 0.42 O ATOM 205 CB GLU B 13 -7.218 -4.240 -4.715 1.00 0.48 C ATOM 206 CG GLU B 13 -7.090 -5.237 -5.871 1.00 0.52 C ATOM 207 CD GLU B 13 -6.263 -6.444 -5.421 1.00 0.77 C ATOM 208 OE1 GLU B 13 -6.467 -6.895 -4.307 1.00 1.15 O ATOM 209 OE2 GLU B 13 -5.441 -6.898 -6.201 1.00 1.18 O ATOM 0 H GLU B 13 -4.809 -4.226 -4.842 1.00 0.34 H new ATOM 0 HA GLU B 13 -6.920 -2.500 -5.973 1.00 0.41 H new ATOM 0 HB2 GLU B 13 -6.795 -4.666 -3.805 1.00 0.48 H new ATOM 0 HB3 GLU B 13 -8.269 -4.036 -4.512 1.00 0.48 H new ATOM 0 HG2 GLU B 13 -8.079 -5.562 -6.195 1.00 0.52 H new ATOM 0 HG3 GLU B 13 -6.615 -4.757 -6.727 1.00 0.52 H new ATOM 216 N LYS B 14 -5.751 -2.043 -2.951 1.00 0.33 N ATOM 217 CA LYS B 14 -5.763 -1.057 -1.841 1.00 0.33 C ATOM 218 C LYS B 14 -5.026 0.189 -2.326 1.00 0.28 C ATOM 219 O LYS B 14 -5.363 1.310 -2.000 1.00 0.30 O ATOM 220 CB LYS B 14 -4.998 -1.733 -0.695 1.00 0.31 C ATOM 221 CG LYS B 14 -5.669 -3.060 -0.329 1.00 0.38 C ATOM 222 CD LYS B 14 -7.026 -2.786 0.325 1.00 1.23 C ATOM 223 CE LYS B 14 -7.852 -4.077 0.350 1.00 1.37 C ATOM 224 NZ LYS B 14 -9.184 -3.697 -0.200 1.00 1.83 N ATOM 0 H LYS B 14 -5.054 -2.783 -2.867 1.00 0.33 H new ATOM 0 HA LYS B 14 -6.763 -0.766 -1.519 1.00 0.33 H new ATOM 0 HB2 LYS B 14 -3.964 -1.908 -0.991 1.00 0.31 H new ATOM 0 HB3 LYS B 14 -4.974 -1.076 0.175 1.00 0.31 H new ATOM 0 HG2 LYS B 14 -5.801 -3.671 -1.222 1.00 0.38 H new ATOM 0 HG3 LYS B 14 -5.033 -3.625 0.352 1.00 0.38 H new ATOM 0 HD2 LYS B 14 -6.884 -2.413 1.339 1.00 1.23 H new ATOM 0 HD3 LYS B 14 -7.558 -2.012 -0.228 1.00 1.23 H new ATOM 0 HE2 LYS B 14 -7.384 -4.856 -0.252 1.00 1.37 H new ATOM 0 HE3 LYS B 14 -7.941 -4.468 1.363 1.00 1.37 H new ATOM 0 HZ1 LYS B 14 -9.805 -4.531 -0.214 1.00 1.83 H new ATOM 0 HZ2 LYS B 14 -9.609 -2.959 0.398 1.00 1.83 H new ATOM 0 HZ3 LYS B 14 -9.069 -3.335 -1.168 1.00 1.83 H new ATOM 238 N GLN B 15 -4.026 -0.031 -3.131 1.00 0.25 N ATOM 239 CA GLN B 15 -3.230 1.081 -3.704 1.00 0.24 C ATOM 240 C GLN B 15 -4.047 1.812 -4.760 1.00 0.28 C ATOM 241 O GLN B 15 -4.159 3.016 -4.745 1.00 0.28 O ATOM 242 CB GLN B 15 -2.029 0.379 -4.350 1.00 0.24 C ATOM 243 CG GLN B 15 -0.778 0.635 -3.519 1.00 0.25 C ATOM 244 CD GLN B 15 0.187 -0.536 -3.685 1.00 0.30 C ATOM 245 OE1 GLN B 15 -0.134 -1.693 -3.177 1.00 0.35 O flip ATOM 246 NE2 GLN B 15 1.238 -0.400 -4.278 1.00 0.33 N flip ATOM 0 H GLN B 15 -3.722 -0.960 -3.421 1.00 0.25 H new ATOM 0 HA GLN B 15 -2.934 1.822 -2.962 1.00 0.24 H new ATOM 0 HB2 GLN B 15 -2.217 -0.692 -4.422 1.00 0.24 H new ATOM 0 HB3 GLN B 15 -1.884 0.746 -5.366 1.00 0.24 H new ATOM 0 HG2 GLN B 15 -0.301 1.562 -3.836 1.00 0.25 H new ATOM 0 HG3 GLN B 15 -1.044 0.756 -2.469 1.00 0.25 H new ATOM 0 HE21 GLN B 15 1.486 0.506 -4.674 1.00 0.33 H new ATOM 0 HE22 GLN B 15 1.872 -1.192 -4.380 1.00 0.33 H new ATOM 255 N ALA B 16 -4.621 1.091 -5.677 1.00 0.35 N ATOM 256 CA ALA B 16 -5.436 1.753 -6.733 1.00 0.41 C ATOM 257 C ALA B 16 -6.658 2.409 -6.098 1.00 0.40 C ATOM 258 O ALA B 16 -7.177 3.387 -6.602 1.00 0.43 O ATOM 259 CB ALA B 16 -5.851 0.634 -7.690 1.00 0.48 C ATOM 0 H ALA B 16 -4.563 0.075 -5.743 1.00 0.35 H new ATOM 0 HA ALA B 16 -4.886 2.535 -7.257 1.00 0.41 H new ATOM 0 HB1 ALA B 16 -6.456 1.050 -8.496 1.00 0.48 H new ATOM 0 HB2 ALA B 16 -4.961 0.165 -8.110 1.00 0.48 H new ATOM 0 HB3 ALA B 16 -6.432 -0.112 -7.148 1.00 0.48 H new ATOM 265 N GLN B 17 -7.107 1.903 -4.980 1.00 0.40 N ATOM 266 CA GLN B 17 -8.275 2.533 -4.312 1.00 0.42 C ATOM 267 C GLN B 17 -7.781 3.752 -3.547 1.00 0.37 C ATOM 268 O GLN B 17 -8.438 4.771 -3.474 1.00 0.40 O ATOM 269 CB GLN B 17 -8.821 1.468 -3.363 1.00 0.45 C ATOM 270 CG GLN B 17 -9.732 0.514 -4.138 1.00 0.53 C ATOM 271 CD GLN B 17 -11.059 1.212 -4.446 1.00 0.66 C ATOM 272 OE1 GLN B 17 -11.402 1.411 -5.595 1.00 1.06 O ATOM 273 NE2 GLN B 17 -11.824 1.595 -3.461 1.00 1.33 N ATOM 0 H GLN B 17 -6.717 1.088 -4.507 1.00 0.40 H new ATOM 0 HA GLN B 17 -9.049 2.862 -5.005 1.00 0.42 H new ATOM 0 HB2 GLN B 17 -7.999 0.915 -2.909 1.00 0.45 H new ATOM 0 HB3 GLN B 17 -9.376 1.939 -2.551 1.00 0.45 H new ATOM 0 HG2 GLN B 17 -9.248 0.205 -5.064 1.00 0.53 H new ATOM 0 HG3 GLN B 17 -9.911 -0.389 -3.555 1.00 0.53 H new ATOM 0 HE21 GLN B 17 -11.536 1.428 -2.497 1.00 1.33 H new ATOM 0 HE22 GLN B 17 -12.710 2.061 -3.655 1.00 1.33 H new ATOM 282 N TRP B 18 -6.600 3.654 -3.011 1.00 0.32 N ATOM 283 CA TRP B 18 -6.009 4.803 -2.282 1.00 0.30 C ATOM 284 C TRP B 18 -5.474 5.802 -3.300 1.00 0.31 C ATOM 285 O TRP B 18 -5.692 6.995 -3.211 1.00 0.35 O ATOM 286 CB TRP B 18 -4.842 4.211 -1.494 1.00 0.25 C ATOM 287 CG TRP B 18 -4.058 5.331 -0.894 1.00 0.24 C ATOM 288 CD1 TRP B 18 -4.184 5.818 0.359 1.00 0.30 C ATOM 289 CD2 TRP B 18 -3.036 6.121 -1.534 1.00 0.24 C ATOM 290 NE1 TRP B 18 -3.297 6.875 0.512 1.00 0.31 N ATOM 291 CE2 TRP B 18 -2.564 7.089 -0.631 1.00 0.29 C ATOM 292 CE3 TRP B 18 -2.480 6.078 -2.808 1.00 0.28 C ATOM 293 CZ2 TRP B 18 -1.568 7.992 -0.996 1.00 0.34 C ATOM 294 CZ3 TRP B 18 -1.489 6.967 -3.179 1.00 0.36 C ATOM 295 CH2 TRP B 18 -1.032 7.924 -2.285 1.00 0.38 C ATOM 0 H TRP B 18 -6.015 2.819 -3.048 1.00 0.32 H new ATOM 0 HA TRP B 18 -6.727 5.310 -1.637 1.00 0.30 H new ATOM 0 HB2 TRP B 18 -5.211 3.546 -0.713 1.00 0.25 H new ATOM 0 HB3 TRP B 18 -4.208 3.613 -2.148 1.00 0.25 H new ATOM 0 HD1 TRP B 18 -4.861 5.448 1.115 1.00 0.30 H new ATOM 0 HE1 TRP B 18 -3.201 7.424 1.366 1.00 0.31 H new ATOM 0 HE3 TRP B 18 -2.827 5.340 -3.517 1.00 0.28 H new ATOM 0 HZ2 TRP B 18 -1.216 8.733 -0.294 1.00 0.34 H new ATOM 0 HZ3 TRP B 18 -1.067 6.916 -4.172 1.00 0.36 H new ATOM 0 HH2 TRP B 18 -0.261 8.618 -2.585 1.00 0.38 H new ATOM 306 N LYS B 19 -4.769 5.301 -4.267 1.00 0.30 N ATOM 307 CA LYS B 19 -4.189 6.172 -5.320 1.00 0.37 C ATOM 308 C LYS B 19 -5.321 6.884 -6.029 1.00 0.46 C ATOM 309 O LYS B 19 -5.204 8.025 -6.431 1.00 0.70 O ATOM 310 CB LYS B 19 -3.465 5.228 -6.283 1.00 0.40 C ATOM 311 CG LYS B 19 -2.134 4.772 -5.681 1.00 0.49 C ATOM 312 CD LYS B 19 -1.316 4.039 -6.746 1.00 0.96 C ATOM 313 CE LYS B 19 -0.462 5.049 -7.515 1.00 1.30 C ATOM 314 NZ LYS B 19 0.254 4.243 -8.541 1.00 1.92 N ATOM 0 H LYS B 19 -4.566 4.307 -4.375 1.00 0.30 H new ATOM 0 HA LYS B 19 -3.507 6.923 -4.922 1.00 0.37 H new ATOM 0 HB2 LYS B 19 -4.092 4.362 -6.494 1.00 0.40 H new ATOM 0 HB3 LYS B 19 -3.288 5.732 -7.233 1.00 0.40 H new ATOM 0 HG2 LYS B 19 -1.578 5.632 -5.308 1.00 0.49 H new ATOM 0 HG3 LYS B 19 -2.314 4.115 -4.830 1.00 0.49 H new ATOM 0 HD2 LYS B 19 -0.679 3.289 -6.278 1.00 0.96 H new ATOM 0 HD3 LYS B 19 -1.980 3.511 -7.431 1.00 0.96 H new ATOM 0 HE2 LYS B 19 -1.081 5.818 -7.978 1.00 1.30 H new ATOM 0 HE3 LYS B 19 0.239 5.559 -6.854 1.00 1.30 H new ATOM 0 HZ1 LYS B 19 0.862 4.866 -9.110 1.00 1.92 H new ATOM 0 HZ2 LYS B 19 0.840 3.524 -8.071 1.00 1.92 H new ATOM 0 HZ3 LYS B 19 -0.438 3.775 -9.160 1.00 1.92 H new ATOM 328 N ALA B 20 -6.429 6.214 -6.169 1.00 0.44 N ATOM 329 CA ALA B 20 -7.582 6.852 -6.838 1.00 0.52 C ATOM 330 C ALA B 20 -8.009 8.095 -6.056 1.00 0.56 C ATOM 331 O ALA B 20 -8.599 9.010 -6.596 1.00 0.74 O ATOM 332 CB ALA B 20 -8.690 5.806 -6.819 1.00 0.55 C ATOM 0 H ALA B 20 -6.581 5.257 -5.849 1.00 0.44 H new ATOM 0 HA ALA B 20 -7.347 7.170 -7.854 1.00 0.52 H new ATOM 0 HB1 ALA B 20 -9.580 6.210 -7.300 1.00 0.55 H new ATOM 0 HB2 ALA B 20 -8.360 4.916 -7.355 1.00 0.55 H new ATOM 0 HB3 ALA B 20 -8.923 5.542 -5.788 1.00 0.55 H new ATOM 338 N ALA B 21 -7.715 8.130 -4.781 1.00 0.54 N ATOM 339 CA ALA B 21 -8.104 9.310 -3.962 1.00 0.66 C ATOM 340 C ALA B 21 -6.896 9.881 -3.228 1.00 0.73 C ATOM 341 O ALA B 21 -7.020 10.539 -2.213 1.00 0.99 O ATOM 342 CB ALA B 21 -9.147 8.787 -2.977 1.00 0.71 C ATOM 0 H ALA B 21 -7.224 7.393 -4.276 1.00 0.54 H new ATOM 0 HA ALA B 21 -8.499 10.120 -4.575 1.00 0.66 H new ATOM 0 HB1 ALA B 21 -9.483 9.602 -2.336 1.00 0.71 H new ATOM 0 HB2 ALA B 21 -9.997 8.384 -3.527 1.00 0.71 H new ATOM 0 HB3 ALA B 21 -8.706 8.001 -2.363 1.00 0.71 H new ATOM 348 N ASN B 22 -5.735 9.659 -3.760 1.00 0.73 N ATOM 349 CA ASN B 22 -4.494 10.208 -3.131 1.00 0.88 C ATOM 350 C ASN B 22 -3.386 10.406 -4.178 1.00 1.08 C ATOM 351 O ASN B 22 -2.252 10.033 -3.957 1.00 0.00 O ATOM 352 CB ASN B 22 -4.056 9.183 -2.096 1.00 0.93 C ATOM 353 CG ASN B 22 -5.118 9.056 -1.007 1.00 0.94 C ATOM 354 OD1 ASN B 22 -5.678 7.902 -0.811 1.00 1.13 O flip ATOM 355 ND2 ASN B 22 -5.436 10.014 -0.330 1.00 0.94 N flip ATOM 0 H ASN B 22 -5.583 9.117 -4.611 1.00 0.73 H new ATOM 0 HA ASN B 22 -4.685 11.182 -2.681 1.00 0.88 H new ATOM 0 HB2 ASN B 22 -3.896 8.217 -2.574 1.00 0.93 H new ATOM 0 HB3 ASN B 22 -3.105 9.482 -1.655 1.00 0.93 H new ATOM 0 HD21 ASN B 22 -4.993 10.919 -0.487 1.00 0.94 H new ATOM 0 HD22 ASN B 22 -6.146 9.913 0.396 1.00 0.94 H new ATOM 362 N PRO B 23 -3.749 11.020 -5.273 1.00 0.00 N ATOM 363 CA PRO B 23 -2.779 11.309 -6.346 1.00 0.00 C ATOM 364 C PRO B 23 -1.900 12.458 -5.871 1.00 0.00 C ATOM 365 O PRO B 23 -0.747 12.571 -6.221 1.00 0.00 O ATOM 366 CB PRO B 23 -3.648 11.720 -7.529 1.00 0.00 C ATOM 367 CG PRO B 23 -4.916 12.216 -6.917 1.00 0.00 C ATOM 368 CD PRO B 23 -5.078 11.503 -5.598 1.00 0.00 C ATOM 0 HA PRO B 23 -2.126 10.477 -6.610 1.00 0.00 H new ATOM 0 HB2 PRO B 23 -3.166 12.496 -8.123 1.00 0.00 H new ATOM 0 HB3 PRO B 23 -3.833 10.877 -8.195 1.00 0.00 H new ATOM 0 HG2 PRO B 23 -4.877 13.295 -6.770 1.00 0.00 H new ATOM 0 HG3 PRO B 23 -5.764 12.014 -7.571 1.00 0.00 H new ATOM 0 HD2 PRO B 23 -5.454 12.176 -4.828 1.00 0.00 H new ATOM 0 HD3 PRO B 23 -5.789 10.681 -5.677 1.00 0.00 H new